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 35 LYS NZ :NH3+ -140:sc= 0.082 (180deg=0) USER MOD Set 1.2: A 71 TYR OH : rot 180:sc= 0.0814 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.082 X(o=-0.082,f=-0.0006) USER MOD Single : A 27 GLN : amide:sc= -0.542 X(o=-0.54,f=-0.63) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.4 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -132:sc= -0.419 (180deg=-0.58) USER MOD Single : A 33 SER OG : rot 180:sc= -0.346 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 99:sc= -2.23! USER MOD Single : A 48 MET CE :methyl -172:sc= -4.47! (180deg=-4.58!) USER MOD Single : A 55 GLN : amide:sc= -0.302 X(o=-0.3,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= -0.0694 X(o=-0.069,f=-0.086) USER MOD Single : A 70 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.027) 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 79:sc=0.000266 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.006 -7.448 -9.697 1.00 0.00 N ATOM 292 CA GLN A 20 -9.382 -6.050 -9.888 1.00 0.00 C ATOM 293 C GLN A 20 -8.851 -5.178 -8.754 1.00 0.00 C ATOM 294 O GLN A 20 -8.164 -4.185 -8.989 1.00 0.00 O ATOM 295 CB GLN A 20 -10.902 -5.922 -9.976 1.00 0.00 C ATOM 296 CG GLN A 20 -11.533 -6.861 -10.989 1.00 0.00 C ATOM 297 CD GLN A 20 -11.833 -6.176 -12.307 1.00 0.00 C ATOM 298 OE1 GLN A 20 -11.166 -6.420 -13.313 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.840 -5.311 -12.309 1.00 0.00 N ATOM 0 HA GLN A 20 -8.937 -5.705 -10.821 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.332 -6.118 -8.994 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.157 -4.895 -10.237 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.864 -7.703 -11.165 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.456 -7.268 -10.576 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.366 -5.139 -11.452 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.087 -4.818 -13.167 1.00 0.00 H new ATOM 308 N ARG A 21 -9.173 -5.555 -7.524 1.00 0.00 N ATOM 309 CA ARG A 21 -8.723 -4.810 -6.355 1.00 0.00 C ATOM 310 C ARG A 21 -7.207 -4.854 -6.243 1.00 0.00 C ATOM 311 O ARG A 21 -6.549 -3.824 -6.094 1.00 0.00 O ATOM 312 CB ARG A 21 -9.340 -5.396 -5.090 1.00 0.00 C ATOM 313 CG ARG A 21 -10.860 -5.384 -5.086 1.00 0.00 C ATOM 314 CD ARG A 21 -11.417 -5.425 -3.670 1.00 0.00 C ATOM 315 NE ARG A 21 -11.176 -6.714 -3.020 1.00 0.00 N ATOM 316 CZ ARG A 21 -10.253 -6.925 -2.080 1.00 0.00 C ATOM 317 NH1 ARG A 21 -9.464 -5.938 -1.669 1.00 0.00 N ATOM 318 NH2 ARG A 21 -10.118 -8.133 -1.550 1.00 0.00 N ATOM 0 H ARG A 21 -9.744 -6.372 -7.309 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.041 -3.774 -6.469 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.994 -6.423 -4.970 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.979 -4.835 -4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.219 -4.488 -5.593 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.233 -6.240 -5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.961 -4.631 -3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.489 -5.228 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.753 -7.505 -3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.560 -5.006 -2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.762 -6.112 -0.950 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.719 -8.896 -1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.414 -8.299 -0.831 1.00 0.00 H new ATOM 332 N GLN A 22 -6.663 -6.063 -6.314 1.00 0.00 N ATOM 333 CA GLN A 22 -5.225 -6.266 -6.222 1.00 0.00 C ATOM 334 C GLN A 22 -4.506 -5.713 -7.449 1.00 0.00 C ATOM 335 O GLN A 22 -3.281 -5.677 -7.490 1.00 0.00 O ATOM 336 CB GLN A 22 -4.914 -7.757 -6.069 1.00 0.00 C ATOM 337 CG GLN A 22 -3.881 -8.061 -4.998 1.00 0.00 C ATOM 338 CD GLN A 22 -4.227 -9.301 -4.197 1.00 0.00 C ATOM 339 OE1 GLN A 22 -3.463 -10.266 -4.162 1.00 0.00 O ATOM 340 NE2 GLN A 22 -5.385 -9.282 -3.547 1.00 0.00 N ATOM 0 H GLN A 22 -7.201 -6.921 -6.436 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.866 -5.727 -5.345 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.836 -8.288 -5.833 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.559 -8.144 -7.024 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.905 -8.194 -5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.798 -7.208 -4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.988 -8.461 -3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.671 -10.088 -2.991 1.00 0.00 H new ATOM 349 N ALA A 23 -5.267 -5.282 -8.451 1.00 0.00 N ATOM 350 CA ALA A 23 -4.665 -4.736 -9.663 1.00 0.00 C ATOM 351 C ALA A 23 -4.074 -3.356 -9.403 1.00 0.00 C ATOM 352 O ALA A 23 -2.854 -3.189 -9.371 1.00 0.00 O ATOM 353 CB ALA A 23 -5.684 -4.678 -10.794 1.00 0.00 C ATOM 0 H ALA A 23 -6.287 -5.299 -8.449 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.856 -5.401 -9.965 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.213 -4.268 -11.687 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.050 -5.683 -11.006 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.519 -4.042 -10.499 1.00 0.00 H new ATOM 359 N LEU A 24 -4.940 -2.365 -9.217 1.00 0.00 N ATOM 360 CA LEU A 24 -4.491 -1.006 -8.963 1.00 0.00 C ATOM 361 C LEU A 24 -3.834 -0.892 -7.593 1.00 0.00 C ATOM 362 O LEU A 24 -2.856 -0.164 -7.426 1.00 0.00 O ATOM 363 CB LEU A 24 -5.663 -0.036 -9.079 1.00 0.00 C ATOM 364 CG LEU A 24 -5.858 0.566 -10.468 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.633 1.366 -10.888 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.146 -0.539 -11.470 1.00 0.00 C ATOM 0 H LEU A 24 -5.953 -2.480 -9.238 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.744 -0.746 -9.713 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.577 -0.556 -8.792 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.519 0.774 -8.364 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.708 1.248 -10.439 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.795 1.785 -11.881 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.464 2.174 -10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.761 0.712 -10.908 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.285 -0.105 -12.460 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.309 -1.236 -11.493 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.052 -1.069 -11.176 1.00 0.00 H new ATOM 378 N GLY A 25 -4.367 -1.615 -6.613 1.00 0.00 N ATOM 379 CA GLY A 25 -3.801 -1.567 -5.278 1.00 0.00 C ATOM 380 C GLY A 25 -2.359 -2.036 -5.255 1.00 0.00 C ATOM 381 O GLY A 25 -1.503 -1.423 -4.609 1.00 0.00 O ATOM 0 H GLY A 25 -5.175 -2.229 -6.718 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.857 -0.547 -4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.395 -2.190 -4.610 1.00 0.00 H new ATOM 385 N GLU A 26 -2.078 -3.115 -5.980 1.00 0.00 N ATOM 386 CA GLU A 26 -0.723 -3.644 -6.048 1.00 0.00 C ATOM 387 C GLU A 26 0.227 -2.574 -6.568 1.00 0.00 C ATOM 388 O GLU A 26 1.415 -2.574 -6.243 1.00 0.00 O ATOM 389 CB GLU A 26 -0.668 -4.882 -6.942 1.00 0.00 C ATOM 390 CG GLU A 26 0.591 -5.715 -6.765 1.00 0.00 C ATOM 391 CD GLU A 26 0.472 -7.087 -7.400 1.00 0.00 C ATOM 392 OE1 GLU A 26 -0.573 -7.744 -7.201 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.420 -7.504 -8.097 1.00 0.00 O ATOM 0 H GLU A 26 -2.766 -3.636 -6.524 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.414 -3.936 -5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.537 -5.506 -6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.741 -4.569 -7.984 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.437 -5.187 -7.204 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.802 -5.827 -5.702 1.00 0.00 H new ATOM 400 N GLN A 27 -0.309 -1.648 -7.364 1.00 0.00 N ATOM 401 CA GLN A 27 0.492 -0.563 -7.904 1.00 0.00 C ATOM 402 C GLN A 27 0.862 0.406 -6.782 1.00 0.00 C ATOM 403 O GLN A 27 1.890 1.080 -6.846 1.00 0.00 O ATOM 404 CB GLN A 27 -0.256 0.119 -9.066 1.00 0.00 C ATOM 405 CG GLN A 27 -0.413 1.630 -8.958 1.00 0.00 C ATOM 406 CD GLN A 27 0.470 2.394 -9.922 1.00 0.00 C ATOM 407 OE1 GLN A 27 1.691 2.241 -9.922 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.148 3.229 -10.751 1.00 0.00 N ATOM 0 H GLN A 27 -1.290 -1.632 -7.645 1.00 0.00 H new ATOM 0 HA GLN A 27 1.424 -0.950 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.270 -0.107 -9.994 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.248 -0.326 -9.145 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.454 1.894 -9.142 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.181 1.941 -7.939 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.163 3.324 -10.716 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.393 3.775 -11.422 1.00 0.00 H new ATOM 417 N LEU A 28 0.040 0.437 -5.726 1.00 0.00 N ATOM 418 CA LEU A 28 0.321 1.286 -4.571 1.00 0.00 C ATOM 419 C LEU A 28 1.691 0.909 -4.021 1.00 0.00 C ATOM 420 O LEU A 28 2.445 1.756 -3.541 1.00 0.00 O ATOM 421 CB LEU A 28 -0.756 1.114 -3.489 1.00 0.00 C ATOM 422 CG LEU A 28 -0.780 2.203 -2.410 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.603 3.396 -2.871 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.330 1.653 -1.096 1.00 0.00 C ATOM 0 H LEU A 28 -0.816 -0.112 -5.651 1.00 0.00 H new ATOM 0 HA LEU A 28 0.315 2.332 -4.876 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.732 1.083 -3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.610 0.149 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 28 0.245 2.534 -2.241 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.608 4.158 -2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.166 3.810 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.626 3.077 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.338 2.443 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.346 1.290 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.700 0.833 -0.753 1.00 0.00 H new ATOM 436 N TYR A 29 2.001 -0.382 -4.125 1.00 0.00 N ATOM 437 CA TYR A 29 3.280 -0.917 -3.675 1.00 0.00 C ATOM 438 C TYR A 29 4.373 -0.654 -4.721 1.00 0.00 C ATOM 439 O TYR A 29 5.509 -0.333 -4.376 1.00 0.00 O ATOM 440 CB TYR A 29 3.148 -2.418 -3.399 1.00 0.00 C ATOM 441 CG TYR A 29 4.456 -3.112 -3.090 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.221 -2.745 -1.989 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.921 -4.139 -3.900 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.416 -3.386 -1.707 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.110 -4.784 -3.622 1.00 0.00 C ATOM 446 CZ TYR A 29 6.853 -4.404 -2.527 1.00 0.00 C ATOM 447 OH TYR A 29 8.035 -5.046 -2.250 1.00 0.00 O ATOM 0 H TYR A 29 1.374 -1.082 -4.522 1.00 0.00 H new ATOM 0 HA TYR A 29 3.567 -0.414 -2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.467 -2.563 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.693 -2.896 -4.266 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.879 -1.949 -1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.343 -4.439 -4.762 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.002 -3.090 -0.850 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.456 -5.583 -4.261 1.00 0.00 H new ATOM 0 HH TYR A 29 8.197 -5.739 -2.924 1.00 0.00 H new ATOM 457 N LYS A 30 4.027 -0.798 -6.002 1.00 0.00 N ATOM 458 CA LYS A 30 4.991 -0.569 -7.082 1.00 0.00 C ATOM 459 C LYS A 30 5.451 0.887 -7.095 1.00 0.00 C ATOM 460 O LYS A 30 6.614 1.184 -7.369 1.00 0.00 O ATOM 461 CB LYS A 30 4.382 -0.927 -8.443 1.00 0.00 C ATOM 462 CG LYS A 30 3.740 -2.305 -8.496 1.00 0.00 C ATOM 463 CD LYS A 30 2.721 -2.400 -9.624 1.00 0.00 C ATOM 464 CE LYS A 30 3.208 -3.301 -10.749 1.00 0.00 C ATOM 465 NZ LYS A 30 2.087 -4.048 -11.384 1.00 0.00 N ATOM 0 H LYS A 30 3.095 -1.070 -6.316 1.00 0.00 H new ATOM 0 HA LYS A 30 5.852 -1.213 -6.900 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.632 -0.179 -8.701 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.161 -0.872 -9.203 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.511 -3.062 -8.636 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.253 -2.518 -7.545 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.779 -2.784 -9.232 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.520 -1.404 -10.017 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.717 -2.699 -11.502 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.940 -4.007 -10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.459 -4.651 -12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.617 -4.642 -10.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.401 -3.374 -11.780 1.00 0.00 H new ATOM 479 N LYS A 31 4.523 1.790 -6.800 1.00 0.00 N ATOM 480 CA LYS A 31 4.810 3.222 -6.773 1.00 0.00 C ATOM 481 C LYS A 31 5.865 3.552 -5.720 1.00 0.00 C ATOM 482 O LYS A 31 6.754 4.372 -5.952 1.00 0.00 O ATOM 483 CB LYS A 31 3.525 3.991 -6.478 1.00 0.00 C ATOM 484 CG LYS A 31 3.438 5.339 -7.170 1.00 0.00 C ATOM 485 CD LYS A 31 2.834 5.216 -8.562 1.00 0.00 C ATOM 486 CE LYS A 31 3.785 4.536 -9.536 1.00 0.00 C ATOM 487 NZ LYS A 31 5.081 5.263 -9.659 1.00 0.00 N ATOM 0 H LYS A 31 3.557 1.554 -6.574 1.00 0.00 H new ATOM 0 HA LYS A 31 5.201 3.515 -7.747 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.673 3.383 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.443 4.141 -5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.834 6.019 -6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.434 5.777 -7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.905 4.648 -8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.579 6.208 -8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.973 3.515 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.313 4.471 -10.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.318 5.382 -10.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.999 6.197 -9.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.831 4.717 -9.189 1.00 0.00 H new ATOM 501 N VAL A 32 5.763 2.898 -4.570 1.00 0.00 N ATOM 502 CA VAL A 32 6.708 3.105 -3.478 1.00 0.00 C ATOM 503 C VAL A 32 8.006 2.361 -3.747 1.00 0.00 C ATOM 504 O VAL A 32 9.094 2.890 -3.517 1.00 0.00 O ATOM 505 CB VAL A 32 6.125 2.650 -2.131 1.00 0.00 C ATOM 506 CG1 VAL A 32 4.945 3.525 -1.732 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.720 1.191 -2.184 1.00 0.00 C ATOM 0 H VAL A 32 5.032 2.216 -4.368 1.00 0.00 H new ATOM 0 HA VAL A 32 6.908 4.175 -3.422 1.00 0.00 H new ATOM 0 HB VAL A 32 6.900 2.758 -1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.547 3.186 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.274 4.560 -1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.168 3.457 -2.493 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.310 0.892 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.965 1.051 -2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.593 0.579 -2.413 1.00 0.00 H new ATOM 517 N SER A 33 7.891 1.137 -4.257 1.00 0.00 N ATOM 518 CA SER A 33 9.064 0.336 -4.579 1.00 0.00 C ATOM 519 C SER A 33 9.737 0.851 -5.852 1.00 0.00 C ATOM 520 O SER A 33 10.680 0.239 -6.356 1.00 0.00 O ATOM 521 CB SER A 33 8.677 -1.135 -4.753 1.00 0.00 C ATOM 522 OG SER A 33 8.047 -1.355 -6.004 1.00 0.00 O ATOM 0 H SER A 33 7.000 0.682 -4.455 1.00 0.00 H new ATOM 0 HA SER A 33 9.769 0.421 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.567 -1.759 -4.676 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.007 -1.435 -3.948 1.00 0.00 H new ATOM 0 HG SER A 33 7.812 -2.302 -6.090 1.00 0.00 H new ATOM 528 N ALA A 34 9.249 1.983 -6.366 1.00 0.00 N ATOM 529 CA ALA A 34 9.800 2.585 -7.573 1.00 0.00 C ATOM 530 C ALA A 34 11.279 2.927 -7.409 1.00 0.00 C ATOM 531 O ALA A 34 11.944 3.299 -8.375 1.00 0.00 O ATOM 532 CB ALA A 34 9.003 3.828 -7.939 1.00 0.00 C ATOM 0 H ALA A 34 8.469 2.500 -5.959 1.00 0.00 H new ATOM 0 HA ALA A 34 9.723 1.856 -8.380 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.419 4.274 -8.842 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.963 3.554 -8.116 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.055 4.547 -7.122 1.00 0.00 H new ATOM 538 N LYS A 35 11.796 2.795 -6.189 1.00 0.00 N ATOM 539 CA LYS A 35 13.198 3.088 -5.921 1.00 0.00 C ATOM 540 C LYS A 35 14.002 1.798 -5.780 1.00 0.00 C ATOM 541 O LYS A 35 15.221 1.796 -5.951 1.00 0.00 O ATOM 542 CB LYS A 35 13.331 3.923 -4.643 1.00 0.00 C ATOM 543 CG LYS A 35 13.361 5.421 -4.897 1.00 0.00 C ATOM 544 CD LYS A 35 12.716 6.197 -3.757 1.00 0.00 C ATOM 545 CE LYS A 35 13.679 7.204 -3.148 1.00 0.00 C ATOM 546 NZ LYS A 35 13.059 7.958 -2.024 1.00 0.00 N ATOM 0 H LYS A 35 11.265 2.488 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 35 13.593 3.656 -6.763 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.498 3.692 -3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.243 3.633 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.393 5.749 -5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.841 5.643 -5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.831 6.716 -4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.381 5.502 -2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.568 6.685 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.007 7.904 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.351 8.955 -2.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.023 7.897 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.369 7.549 -1.119 1.00 0.00 H new ATOM 560 N THR A 36 13.311 0.699 -5.478 1.00 0.00 N ATOM 561 CA THR A 36 13.966 -0.598 -5.326 1.00 0.00 C ATOM 562 C THR A 36 12.949 -1.685 -4.988 1.00 0.00 C ATOM 563 O THR A 36 11.840 -1.392 -4.539 1.00 0.00 O ATOM 564 CB THR A 36 15.037 -0.530 -4.237 1.00 0.00 C ATOM 565 OG1 THR A 36 15.583 -1.814 -3.991 1.00 0.00 O ATOM 566 CG2 THR A 36 14.518 0.007 -2.923 1.00 0.00 C ATOM 0 H THR A 36 12.301 0.682 -5.334 1.00 0.00 H new ATOM 0 HA THR A 36 14.440 -0.850 -6.275 1.00 0.00 H new ATOM 0 HB THR A 36 15.795 0.155 -4.618 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.268 -1.750 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.328 0.029 -2.194 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.133 1.016 -3.069 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.718 -0.637 -2.557 1.00 0.00 H new ATOM 574 N SER A 37 13.333 -2.943 -5.201 1.00 0.00 N ATOM 575 CA SER A 37 12.450 -4.074 -4.914 1.00 0.00 C ATOM 576 C SER A 37 12.587 -4.530 -3.461 1.00 0.00 C ATOM 577 O SER A 37 12.518 -5.722 -3.161 1.00 0.00 O ATOM 578 CB SER A 37 12.758 -5.237 -5.859 1.00 0.00 C ATOM 579 OG SER A 37 14.062 -5.742 -5.637 1.00 0.00 O ATOM 0 H SER A 37 14.247 -3.205 -5.570 1.00 0.00 H new ATOM 0 HA SER A 37 11.422 -3.746 -5.071 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.027 -6.032 -5.713 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.665 -4.904 -6.893 1.00 0.00 H new ATOM 0 HG SER A 37 14.234 -6.485 -6.252 1.00 0.00 H new ATOM 585 N ASN A 38 12.759 -3.565 -2.568 1.00 0.00 N ATOM 586 CA ASN A 38 12.882 -3.838 -1.140 1.00 0.00 C ATOM 587 C ASN A 38 11.504 -4.077 -0.518 1.00 0.00 C ATOM 588 O ASN A 38 10.759 -3.130 -0.263 1.00 0.00 O ATOM 589 CB ASN A 38 13.588 -2.676 -0.448 1.00 0.00 C ATOM 590 CG ASN A 38 14.389 -3.109 0.761 1.00 0.00 C ATOM 591 OD1 ASN A 38 14.047 -4.080 1.436 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.468 -2.385 1.039 1.00 0.00 N ATOM 0 H ASN A 38 12.817 -2.576 -2.810 1.00 0.00 H new ATOM 0 HA ASN A 38 13.477 -4.741 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.251 -2.185 -1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.847 -1.938 -0.141 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.051 -2.626 1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.713 -1.588 0.451 1.00 0.00 H new ATOM 599 N GLU A 39 11.165 -5.343 -0.294 1.00 0.00 N ATOM 600 CA GLU A 39 9.867 -5.704 0.279 1.00 0.00 C ATOM 601 C GLU A 39 9.660 -5.101 1.663 1.00 0.00 C ATOM 602 O GLU A 39 8.527 -4.825 2.060 1.00 0.00 O ATOM 603 CB GLU A 39 9.721 -7.223 0.354 1.00 0.00 C ATOM 604 CG GLU A 39 9.422 -7.868 -0.986 1.00 0.00 C ATOM 605 CD GLU A 39 9.400 -9.380 -0.907 1.00 0.00 C ATOM 606 OE1 GLU A 39 8.497 -9.924 -0.238 1.00 0.00 O ATOM 607 OE2 GLU A 39 10.287 -10.019 -1.510 1.00 0.00 O ATOM 0 H GLU A 39 11.770 -6.138 -0.500 1.00 0.00 H new ATOM 0 HA GLU A 39 9.103 -5.294 -0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.640 -7.649 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.922 -7.469 1.053 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.458 -7.512 -1.351 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.173 -7.556 -1.712 1.00 0.00 H new ATOM 614 N GLU A 40 10.745 -4.896 2.400 1.00 0.00 N ATOM 615 CA GLU A 40 10.647 -4.325 3.737 1.00 0.00 C ATOM 616 C GLU A 40 10.505 -2.810 3.673 1.00 0.00 C ATOM 617 O GLU A 40 9.922 -2.195 4.560 1.00 0.00 O ATOM 618 CB GLU A 40 11.864 -4.702 4.578 1.00 0.00 C ATOM 619 CG GLU A 40 11.501 -5.467 5.838 1.00 0.00 C ATOM 620 CD GLU A 40 12.606 -6.395 6.299 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.352 -6.901 5.435 1.00 0.00 O ATOM 622 OE2 GLU A 40 12.726 -6.613 7.521 1.00 0.00 O ATOM 0 H GLU A 40 11.694 -5.114 2.098 1.00 0.00 H new ATOM 0 HA GLU A 40 9.755 -4.737 4.210 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.542 -5.306 3.975 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.404 -3.796 4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.271 -4.759 6.634 1.00 0.00 H new ATOM 0 HG3 GLU A 40 10.596 -6.048 5.657 1.00 0.00 H new ATOM 629 N ALA A 41 11.035 -2.222 2.612 1.00 0.00 N ATOM 630 CA ALA A 41 10.963 -0.782 2.409 1.00 0.00 C ATOM 631 C ALA A 41 9.606 -0.378 1.865 1.00 0.00 C ATOM 632 O ALA A 41 8.807 0.267 2.545 1.00 0.00 O ATOM 633 CB ALA A 41 12.034 -0.352 1.438 1.00 0.00 C ATOM 0 H ALA A 41 11.524 -2.725 1.871 1.00 0.00 H new ATOM 0 HA ALA A 41 11.114 -0.294 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.978 0.726 1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.014 -0.612 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.886 -0.859 0.485 1.00 0.00 H new ATOM 639 N ALA A 42 9.366 -0.764 0.618 1.00 0.00 N ATOM 640 CA ALA A 42 8.124 -0.452 -0.062 1.00 0.00 C ATOM 641 C ALA A 42 6.925 -1.009 0.695 1.00 0.00 C ATOM 642 O ALA A 42 5.904 -0.342 0.822 1.00 0.00 O ATOM 643 CB ALA A 42 8.167 -0.994 -1.483 1.00 0.00 C ATOM 0 H ALA A 42 10.027 -1.300 0.055 1.00 0.00 H new ATOM 0 HA ALA A 42 8.011 0.631 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.232 -0.758 -1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.998 -0.538 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.302 -2.075 -1.456 1.00 0.00 H new ATOM 649 N GLY A 43 7.060 -2.226 1.213 1.00 0.00 N ATOM 650 CA GLY A 43 5.976 -2.832 1.963 1.00 0.00 C ATOM 651 C GLY A 43 5.678 -2.082 3.242 1.00 0.00 C ATOM 652 O GLY A 43 4.561 -2.136 3.758 1.00 0.00 O ATOM 0 H GLY A 43 7.898 -2.801 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.080 -2.861 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.233 -3.864 2.200 1.00 0.00 H new ATOM 656 N LYS A 44 6.680 -1.378 3.757 1.00 0.00 N ATOM 657 CA LYS A 44 6.518 -0.611 4.986 1.00 0.00 C ATOM 658 C LYS A 44 5.674 0.629 4.748 1.00 0.00 C ATOM 659 O LYS A 44 4.587 0.771 5.307 1.00 0.00 O ATOM 660 CB LYS A 44 7.879 -0.202 5.545 1.00 0.00 C ATOM 661 CG LYS A 44 8.001 -0.401 7.045 1.00 0.00 C ATOM 662 CD LYS A 44 8.337 -1.841 7.398 1.00 0.00 C ATOM 663 CE LYS A 44 7.080 -2.682 7.559 1.00 0.00 C ATOM 664 NZ LYS A 44 7.392 -4.072 7.990 1.00 0.00 N ATOM 0 H LYS A 44 7.611 -1.323 3.343 1.00 0.00 H new ATOM 0 HA LYS A 44 6.008 -1.248 5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.657 -0.779 5.045 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.060 0.847 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.774 0.259 7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.065 -0.118 7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.966 -2.271 6.619 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.913 -1.865 8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.422 -2.214 8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.538 -2.708 6.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.508 -4.612 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.999 -4.528 7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.887 -4.049 8.904 1.00 0.00 H new ATOM 678 N ILE A 45 6.186 1.531 3.923 1.00 0.00 N ATOM 679 CA ILE A 45 5.484 2.764 3.620 1.00 0.00 C ATOM 680 C ILE A 45 4.122 2.488 2.991 1.00 0.00 C ATOM 681 O ILE A 45 3.176 3.254 3.182 1.00 0.00 O ATOM 682 CB ILE A 45 6.328 3.677 2.714 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.730 2.975 1.421 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.569 4.133 3.469 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.599 3.845 0.535 1.00 0.00 C ATOM 0 H ILE A 45 7.085 1.430 3.453 1.00 0.00 H new ATOM 0 HA ILE A 45 5.318 3.285 4.563 1.00 0.00 H new ATOM 0 HB ILE A 45 5.721 4.541 2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.266 2.057 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.833 2.686 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.168 4.780 2.828 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.270 4.683 4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.159 3.263 3.759 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.857 3.298 -0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.055 4.752 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.511 4.112 1.069 1.00 0.00 H new ATOM 697 N THR A 46 4.018 1.380 2.265 1.00 0.00 N ATOM 698 CA THR A 46 2.752 0.996 1.636 1.00 0.00 C ATOM 699 C THR A 46 1.699 0.733 2.703 1.00 0.00 C ATOM 700 O THR A 46 0.518 1.025 2.512 1.00 0.00 O ATOM 701 CB THR A 46 2.922 -0.255 0.771 1.00 0.00 C ATOM 702 OG1 THR A 46 3.835 -0.018 -0.275 1.00 0.00 O ATOM 703 CG2 THR A 46 1.632 -0.739 0.139 1.00 0.00 C ATOM 0 H THR A 46 4.788 0.733 2.096 1.00 0.00 H new ATOM 0 HA THR A 46 2.432 1.819 0.997 1.00 0.00 H new ATOM 0 HB THR A 46 3.283 -1.022 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.713 -0.377 -0.030 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.831 -1.628 -0.459 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.912 -0.981 0.921 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.224 0.044 -0.500 1.00 0.00 H new ATOM 711 N GLY A 47 2.135 0.171 3.829 1.00 0.00 N ATOM 712 CA GLY A 47 1.217 -0.128 4.908 1.00 0.00 C ATOM 713 C GLY A 47 0.563 1.121 5.454 1.00 0.00 C ATOM 714 O GLY A 47 -0.607 1.098 5.834 1.00 0.00 O ATOM 0 H GLY A 47 3.107 -0.081 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.449 -0.814 4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.752 -0.638 5.709 1.00 0.00 H new ATOM 718 N MET A 48 1.308 2.222 5.475 1.00 0.00 N ATOM 719 CA MET A 48 0.768 3.484 5.958 1.00 0.00 C ATOM 720 C MET A 48 -0.252 4.013 4.959 1.00 0.00 C ATOM 721 O MET A 48 -1.367 4.381 5.331 1.00 0.00 O ATOM 722 CB MET A 48 1.883 4.507 6.176 1.00 0.00 C ATOM 723 CG MET A 48 2.419 4.523 7.598 1.00 0.00 C ATOM 724 SD MET A 48 3.718 5.749 7.831 1.00 0.00 S ATOM 725 CE MET A 48 5.098 4.926 7.043 1.00 0.00 C ATOM 0 H MET A 48 2.279 2.264 5.166 1.00 0.00 H new ATOM 0 HA MET A 48 0.279 3.315 6.918 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.702 4.292 5.489 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.509 5.500 5.926 1.00 0.00 H new ATOM 0 HG2 MET A 48 1.601 4.729 8.289 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.807 3.535 7.848 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.012 5.491 7.226 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.205 3.921 7.452 1.00 0.00 H new ATOM 0 HE3 MET A 48 4.919 4.863 5.970 1.00 0.00 H new ATOM 735 N ILE A 49 0.125 4.014 3.680 1.00 0.00 N ATOM 736 CA ILE A 49 -0.769 4.463 2.616 1.00 0.00 C ATOM 737 C ILE A 49 -1.841 3.408 2.332 1.00 0.00 C ATOM 738 O ILE A 49 -2.665 3.567 1.431 1.00 0.00 O ATOM 739 CB ILE A 49 0.008 4.760 1.317 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.202 5.671 1.607 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.906 5.391 0.276 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.440 5.316 0.812 1.00 0.00 C ATOM 0 H ILE A 49 1.043 3.709 3.357 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.244 5.382 2.958 1.00 0.00 H new ATOM 0 HB ILE A 49 0.381 3.818 0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.923 6.702 1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.436 5.622 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.338 5.592 -0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.724 4.708 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.311 6.325 0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.246 6.003 1.068 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.744 4.296 1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.223 5.393 -0.253 1.00 0.00 H new ATOM 754 N LEU A 50 -1.829 2.336 3.124 1.00 0.00 N ATOM 755 CA LEU A 50 -2.797 1.257 2.983 1.00 0.00 C ATOM 756 C LEU A 50 -4.112 1.605 3.683 1.00 0.00 C ATOM 757 O LEU A 50 -4.946 0.732 3.925 1.00 0.00 O ATOM 758 CB LEU A 50 -2.221 -0.039 3.564 1.00 0.00 C ATOM 759 CG LEU A 50 -2.413 -1.286 2.701 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.889 -1.522 2.422 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.632 -1.157 1.400 1.00 0.00 C ATOM 0 H LEU A 50 -1.153 2.195 3.874 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.003 1.117 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.154 0.103 3.736 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.680 -0.217 4.537 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.029 -2.147 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.005 -2.414 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.420 -1.660 3.364 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.302 -0.662 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.779 -2.053 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.986 -0.286 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.571 -1.040 1.622 1.00 0.00 H new ATOM 773 N ASP A 51 -4.301 2.885 4.000 1.00 0.00 N ATOM 774 CA ASP A 51 -5.519 3.334 4.656 1.00 0.00 C ATOM 775 C ASP A 51 -6.618 3.589 3.628 1.00 0.00 C ATOM 776 O ASP A 51 -7.793 3.700 3.978 1.00 0.00 O ATOM 777 CB ASP A 51 -5.250 4.606 5.467 1.00 0.00 C ATOM 778 CG ASP A 51 -4.616 5.702 4.632 1.00 0.00 C ATOM 779 OD1 ASP A 51 -3.501 5.483 4.115 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.234 6.780 4.499 1.00 0.00 O ATOM 0 H ASP A 51 -3.625 3.625 3.812 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.853 2.549 5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.187 4.970 5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.596 4.367 6.305 1.00 0.00 H new ATOM 785 N LEU A 52 -6.230 3.674 2.353 1.00 0.00 N ATOM 786 CA LEU A 52 -7.187 3.912 1.283 1.00 0.00 C ATOM 787 C LEU A 52 -7.817 2.599 0.821 1.00 0.00 C ATOM 788 O LEU A 52 -7.109 1.640 0.511 1.00 0.00 O ATOM 789 CB LEU A 52 -6.499 4.600 0.104 1.00 0.00 C ATOM 790 CG LEU A 52 -6.251 6.101 0.276 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.512 6.380 1.574 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.471 6.649 -0.909 1.00 0.00 C ATOM 0 H LEU A 52 -5.263 3.581 2.043 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.975 4.561 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.543 4.109 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.106 4.449 -0.788 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.217 6.604 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.347 7.453 1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.107 6.024 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.552 5.864 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.303 7.717 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.511 6.137 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.039 6.486 -1.825 1.00 0.00 H new ATOM 804 N PRO A 53 -9.162 2.531 0.764 1.00 0.00 N ATOM 805 CA PRO A 53 -9.866 1.322 0.336 1.00 0.00 C ATOM 806 C PRO A 53 -9.283 0.736 -0.948 1.00 0.00 C ATOM 807 O PRO A 53 -8.648 1.443 -1.730 1.00 0.00 O ATOM 808 CB PRO A 53 -11.298 1.802 0.100 1.00 0.00 C ATOM 809 CG PRO A 53 -11.457 3.000 0.974 1.00 0.00 C ATOM 810 CD PRO A 53 -10.092 3.624 1.112 1.00 0.00 C ATOM 0 HA PRO A 53 -9.788 0.525 1.076 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.461 2.054 -0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -12.021 1.028 0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.162 3.707 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.853 2.717 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.974 4.477 0.443 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.920 3.987 2.125 1.00 0.00 H new ATOM 818 N PRO A 54 -9.488 -0.572 -1.179 1.00 0.00 N ATOM 819 CA PRO A 54 -8.977 -1.257 -2.368 1.00 0.00 C ATOM 820 C PRO A 54 -9.173 -0.454 -3.650 1.00 0.00 C ATOM 821 O PRO A 54 -8.210 -0.098 -4.324 1.00 0.00 O ATOM 822 CB PRO A 54 -9.808 -2.536 -2.412 1.00 0.00 C ATOM 823 CG PRO A 54 -10.128 -2.826 -0.985 1.00 0.00 C ATOM 824 CD PRO A 54 -10.228 -1.491 -0.290 1.00 0.00 C ATOM 0 HA PRO A 54 -7.901 -1.421 -2.308 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.715 -2.400 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.251 -3.355 -2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.064 -3.378 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.353 -3.443 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.266 -1.180 -0.169 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.787 -1.525 0.706 1.00 0.00 H new ATOM 832 N GLN A 55 -10.425 -0.182 -3.987 1.00 0.00 N ATOM 833 CA GLN A 55 -10.739 0.577 -5.192 1.00 0.00 C ATOM 834 C GLN A 55 -10.488 2.069 -4.993 1.00 0.00 C ATOM 835 O GLN A 55 -9.991 2.750 -5.891 1.00 0.00 O ATOM 836 CB GLN A 55 -12.186 0.335 -5.614 1.00 0.00 C ATOM 837 CG GLN A 55 -12.542 -1.138 -5.715 1.00 0.00 C ATOM 838 CD GLN A 55 -13.942 -1.368 -6.254 1.00 0.00 C ATOM 839 OE1 GLN A 55 -14.725 -2.116 -5.670 1.00 0.00 O ATOM 840 NE2 GLN A 55 -14.265 -0.724 -7.370 1.00 0.00 N ATOM 0 H GLN A 55 -11.239 -0.474 -3.446 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.077 0.229 -5.985 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.852 0.815 -4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.361 0.811 -6.579 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.821 -1.638 -6.362 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.457 -1.596 -4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -13.584 -0.113 -7.822 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -15.194 -0.840 -7.775 1.00 0.00 H new ATOM 849 N GLU A 56 -10.852 2.575 -3.817 1.00 0.00 N ATOM 850 CA GLU A 56 -10.689 3.993 -3.504 1.00 0.00 C ATOM 851 C GLU A 56 -9.225 4.431 -3.517 1.00 0.00 C ATOM 852 O GLU A 56 -8.934 5.626 -3.551 1.00 0.00 O ATOM 853 CB GLU A 56 -11.313 4.305 -2.144 1.00 0.00 C ATOM 854 CG GLU A 56 -12.020 5.650 -2.090 1.00 0.00 C ATOM 855 CD GLU A 56 -11.096 6.810 -2.402 1.00 0.00 C ATOM 856 OE1 GLU A 56 -10.914 7.121 -3.598 1.00 0.00 O ATOM 857 OE2 GLU A 56 -10.554 7.410 -1.450 1.00 0.00 O ATOM 0 H GLU A 56 -11.263 2.023 -3.064 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.202 4.554 -4.285 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.026 3.520 -1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.533 4.284 -1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.848 5.649 -2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.450 5.790 -1.098 1.00 0.00 H new ATOM 864 N VAL A 57 -8.302 3.475 -3.511 1.00 0.00 N ATOM 865 CA VAL A 57 -6.884 3.813 -3.545 1.00 0.00 C ATOM 866 C VAL A 57 -6.410 3.968 -4.983 1.00 0.00 C ATOM 867 O VAL A 57 -5.437 4.669 -5.256 1.00 0.00 O ATOM 868 CB VAL A 57 -6.013 2.760 -2.823 1.00 0.00 C ATOM 869 CG1 VAL A 57 -5.990 1.440 -3.580 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.602 3.292 -2.631 1.00 0.00 C ATOM 0 H VAL A 57 -8.505 2.476 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.770 4.759 -3.015 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.456 2.569 -1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.368 0.724 -3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.005 1.050 -3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.581 1.600 -4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.997 2.542 -2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.162 3.514 -3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.635 4.201 -2.031 1.00 0.00 H new ATOM 880 N PHE A 58 -7.116 3.301 -5.896 1.00 0.00 N ATOM 881 CA PHE A 58 -6.794 3.336 -7.320 1.00 0.00 C ATOM 882 C PHE A 58 -6.380 4.737 -7.790 1.00 0.00 C ATOM 883 O PHE A 58 -5.331 4.897 -8.410 1.00 0.00 O ATOM 884 CB PHE A 58 -7.985 2.845 -8.151 1.00 0.00 C ATOM 885 CG PHE A 58 -8.260 1.366 -8.053 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.746 0.601 -7.014 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.042 0.743 -9.012 1.00 0.00 C ATOM 888 CE1 PHE A 58 -8.012 -0.755 -6.939 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.309 -0.609 -8.940 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.794 -1.359 -7.903 1.00 0.00 C ATOM 0 H PHE A 58 -7.925 2.723 -5.669 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.943 2.671 -7.468 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.877 3.387 -7.837 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.809 3.099 -9.196 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.133 1.069 -6.258 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.448 1.323 -9.827 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.608 -1.341 -6.126 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.921 -1.080 -9.695 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.002 -2.417 -7.845 1.00 0.00 H new ATOM 900 N PRO A 59 -7.196 5.774 -7.521 1.00 0.00 N ATOM 901 CA PRO A 59 -6.882 7.146 -7.949 1.00 0.00 C ATOM 902 C PRO A 59 -5.582 7.681 -7.349 1.00 0.00 C ATOM 903 O PRO A 59 -4.813 8.362 -8.030 1.00 0.00 O ATOM 904 CB PRO A 59 -8.076 7.969 -7.455 1.00 0.00 C ATOM 905 CG PRO A 59 -8.719 7.133 -6.403 1.00 0.00 C ATOM 906 CD PRO A 59 -8.481 5.703 -6.803 1.00 0.00 C ATOM 0 HA PRO A 59 -6.729 7.195 -9.027 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.753 8.929 -7.052 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.770 8.182 -8.268 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.289 7.340 -5.423 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.786 7.346 -6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.424 5.045 -5.936 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.280 5.323 -7.440 1.00 0.00 H new ATOM 914 N LEU A 60 -5.339 7.378 -6.077 1.00 0.00 N ATOM 915 CA LEU A 60 -4.127 7.839 -5.402 1.00 0.00 C ATOM 916 C LEU A 60 -2.884 7.206 -6.022 1.00 0.00 C ATOM 917 O LEU A 60 -1.960 7.905 -6.440 1.00 0.00 O ATOM 918 CB LEU A 60 -4.189 7.509 -3.904 1.00 0.00 C ATOM 919 CG LEU A 60 -2.851 7.603 -3.152 1.00 0.00 C ATOM 920 CD1 LEU A 60 -2.859 8.773 -2.184 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.551 6.301 -2.417 1.00 0.00 C ATOM 0 H LEU A 60 -5.961 6.818 -5.494 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.064 8.920 -5.525 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.901 8.184 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.582 6.499 -3.788 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.062 7.771 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.903 8.821 -1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.019 9.700 -2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.661 8.639 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.600 6.390 -1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.345 6.098 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.494 5.483 -3.135 1.00 0.00 H new ATOM 933 N LEU A 61 -2.862 5.878 -6.056 1.00 0.00 N ATOM 934 CA LEU A 61 -1.722 5.143 -6.600 1.00 0.00 C ATOM 935 C LEU A 61 -1.507 5.408 -8.093 1.00 0.00 C ATOM 936 O LEU A 61 -0.512 4.959 -8.663 1.00 0.00 O ATOM 937 CB LEU A 61 -1.864 3.634 -6.354 1.00 0.00 C ATOM 938 CG LEU A 61 -3.262 3.041 -6.563 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.473 2.675 -8.020 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.462 1.822 -5.673 1.00 0.00 C ATOM 0 H LEU A 61 -3.620 5.287 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.844 5.511 -6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.169 3.113 -7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.552 3.423 -5.331 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.000 3.794 -6.287 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.471 2.256 -8.149 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.372 3.567 -8.638 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.728 1.939 -8.322 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.460 1.414 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.716 1.066 -5.919 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.353 2.113 -4.628 1.00 0.00 H new ATOM 952 N GLU A 62 -2.425 6.131 -8.733 1.00 0.00 N ATOM 953 CA GLU A 62 -2.293 6.433 -10.156 1.00 0.00 C ATOM 954 C GLU A 62 -1.863 7.881 -10.376 1.00 0.00 C ATOM 955 O GLU A 62 -1.382 8.235 -11.453 1.00 0.00 O ATOM 956 CB GLU A 62 -3.616 6.169 -10.882 1.00 0.00 C ATOM 957 CG GLU A 62 -3.655 4.836 -11.611 1.00 0.00 C ATOM 958 CD GLU A 62 -4.553 4.868 -12.832 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.081 5.302 -13.904 1.00 0.00 O ATOM 960 OE2 GLU A 62 -5.728 4.460 -12.718 1.00 0.00 O ATOM 0 H GLU A 62 -3.261 6.515 -8.293 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.522 5.780 -10.565 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.431 6.202 -10.158 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.794 6.971 -11.599 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.645 4.562 -11.914 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.004 4.062 -10.928 1.00 0.00 H new ATOM 967 N SER A 63 -2.038 8.719 -9.357 1.00 0.00 N ATOM 968 CA SER A 63 -1.663 10.125 -9.458 1.00 0.00 C ATOM 969 C SER A 63 -0.363 10.402 -8.707 1.00 0.00 C ATOM 970 O SER A 63 -0.252 10.126 -7.513 1.00 0.00 O ATOM 971 CB SER A 63 -2.783 11.013 -8.913 1.00 0.00 C ATOM 972 OG SER A 63 -2.722 12.314 -9.474 1.00 0.00 O ATOM 0 H SER A 63 -2.435 8.450 -8.457 1.00 0.00 H new ATOM 0 HA SER A 63 -1.505 10.357 -10.511 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.750 10.562 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.705 11.078 -7.828 1.00 0.00 H new ATOM 0 HG SER A 63 -3.449 12.861 -9.111 1.00 0.00 H new ATOM 978 N ASP A 64 0.620 10.948 -9.418 1.00 0.00 N ATOM 979 CA ASP A 64 1.915 11.262 -8.824 1.00 0.00 C ATOM 980 C ASP A 64 1.768 12.253 -7.671 1.00 0.00 C ATOM 981 O ASP A 64 2.242 12.007 -6.562 1.00 0.00 O ATOM 982 CB ASP A 64 2.854 11.841 -9.886 1.00 0.00 C ATOM 983 CG ASP A 64 4.265 11.293 -9.777 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.508 10.443 -8.895 1.00 0.00 O ATOM 985 OD2 ASP A 64 5.128 11.716 -10.575 1.00 0.00 O ATOM 0 H ASP A 64 0.543 11.182 -10.408 1.00 0.00 H new ATOM 0 HA ASP A 64 2.337 10.338 -8.430 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.457 11.619 -10.877 1.00 0.00 H new ATOM 0 HB3 ASP A 64 2.881 12.926 -9.789 1.00 0.00 H new ATOM 990 N GLU A 65 1.113 13.374 -7.948 1.00 0.00 N ATOM 991 CA GLU A 65 0.905 14.413 -6.942 1.00 0.00 C ATOM 992 C GLU A 65 0.190 13.864 -5.712 1.00 0.00 C ATOM 993 O GLU A 65 0.657 14.029 -4.584 1.00 0.00 O ATOM 994 CB GLU A 65 0.100 15.567 -7.535 1.00 0.00 C ATOM 995 CG GLU A 65 0.861 16.361 -8.585 1.00 0.00 C ATOM 996 CD GLU A 65 0.017 16.692 -9.799 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.073 17.276 -9.624 1.00 0.00 O ATOM 998 OE2 GLU A 65 0.448 16.370 -10.926 1.00 0.00 O ATOM 0 H GLU A 65 0.715 13.589 -8.862 1.00 0.00 H new ATOM 0 HA GLU A 65 1.885 14.775 -6.632 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.813 15.171 -7.981 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.203 16.239 -6.732 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.227 17.286 -8.140 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.735 15.792 -8.901 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.947 13.213 -5.934 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.732 12.641 -4.847 1.00 0.00 C ATOM 1007 C LEU A 66 -0.911 11.623 -4.059 1.00 0.00 C ATOM 1008 O LEU A 66 -1.126 11.428 -2.864 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.997 11.977 -5.408 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.295 12.303 -4.670 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.299 11.659 -3.293 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.487 13.811 -4.568 1.00 0.00 C ATOM 0 H LEU A 66 -1.346 13.068 -6.861 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.019 13.445 -4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.109 12.272 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.855 10.896 -5.396 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.131 11.894 -5.238 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.230 11.901 -2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.213 10.577 -3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.457 12.036 -2.712 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.416 14.025 -4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.651 14.248 -4.023 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.532 14.241 -5.569 1.00 0.00 H new ATOM 1024 N PHE A 67 0.031 10.975 -4.739 1.00 0.00 N ATOM 1025 CA PHE A 67 0.880 9.977 -4.102 1.00 0.00 C ATOM 1026 C PHE A 67 1.960 10.633 -3.257 1.00 0.00 C ATOM 1027 O PHE A 67 2.130 10.303 -2.085 1.00 0.00 O ATOM 1028 CB PHE A 67 1.527 9.074 -5.153 1.00 0.00 C ATOM 1029 CG PHE A 67 1.775 7.680 -4.663 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.799 6.713 -4.800 1.00 0.00 C ATOM 1031 CD2 PHE A 67 2.975 7.338 -4.058 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.009 5.426 -4.347 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.190 6.053 -3.599 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.205 5.095 -3.744 1.00 0.00 C ATOM 0 H PHE A 67 0.224 11.124 -5.729 1.00 0.00 H new ATOM 0 HA PHE A 67 0.248 9.374 -3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.885 9.034 -6.033 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.473 9.515 -5.468 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.141 6.967 -5.268 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.749 8.083 -3.945 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.238 4.679 -4.464 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.127 5.797 -3.127 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.371 4.090 -3.386 1.00 0.00 H new ATOM 1044 N GLU A 68 2.691 11.558 -3.866 1.00 0.00 N ATOM 1045 CA GLU A 68 3.773 12.266 -3.188 1.00 0.00 C ATOM 1046 C GLU A 68 3.400 12.654 -1.757 1.00 0.00 C ATOM 1047 O GLU A 68 4.177 12.429 -0.833 1.00 0.00 O ATOM 1048 CB GLU A 68 4.156 13.514 -3.982 1.00 0.00 C ATOM 1049 CG GLU A 68 4.821 13.204 -5.314 1.00 0.00 C ATOM 1050 CD GLU A 68 4.811 14.387 -6.259 1.00 0.00 C ATOM 1051 OE1 GLU A 68 5.598 15.330 -6.038 1.00 0.00 O ATOM 1052 OE2 GLU A 68 4.012 14.373 -7.221 1.00 0.00 O ATOM 0 H GLU A 68 2.553 11.838 -4.837 1.00 0.00 H new ATOM 0 HA GLU A 68 4.624 11.587 -3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.261 14.110 -4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.830 14.125 -3.381 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.851 12.893 -5.138 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.310 12.364 -5.784 1.00 0.00 H new ATOM 1059 N GLN A 69 2.217 13.239 -1.581 1.00 0.00 N ATOM 1060 CA GLN A 69 1.753 13.663 -0.259 1.00 0.00 C ATOM 1061 C GLN A 69 1.660 12.481 0.703 1.00 0.00 C ATOM 1062 O GLN A 69 2.299 12.470 1.755 1.00 0.00 O ATOM 1063 CB GLN A 69 0.391 14.348 -0.371 1.00 0.00 C ATOM 1064 CG GLN A 69 0.411 15.607 -1.219 1.00 0.00 C ATOM 1065 CD GLN A 69 1.271 16.700 -0.617 1.00 0.00 C ATOM 1066 OE1 GLN A 69 1.101 17.071 0.544 1.00 0.00 O ATOM 1067 NE2 GLN A 69 2.202 17.219 -1.407 1.00 0.00 N ATOM 0 H GLN A 69 1.560 13.431 -2.338 1.00 0.00 H new ATOM 0 HA GLN A 69 2.482 14.370 0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.326 13.645 -0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.037 14.599 0.629 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.782 15.364 -2.215 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.608 15.976 -1.340 1.00 0.00 H new ATOM 0 HE21 GLN A 69 2.306 16.880 -2.363 1.00 0.00 H new ATOM 0 HE22 GLN A 69 2.813 17.957 -1.058 1.00 0.00 H new ATOM 1076 N HIS A 70 0.855 11.490 0.342 1.00 0.00 N ATOM 1077 CA HIS A 70 0.683 10.314 1.187 1.00 0.00 C ATOM 1078 C HIS A 70 2.005 9.572 1.312 1.00 0.00 C ATOM 1079 O HIS A 70 2.471 9.292 2.416 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.398 9.392 0.618 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.734 9.587 1.263 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.008 9.200 2.558 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.872 10.150 0.792 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.255 9.514 2.857 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.801 10.093 1.804 1.00 0.00 N ATOM 0 H HIS A 70 0.315 11.476 -0.523 1.00 0.00 H new ATOM 0 HA HIS A 70 0.363 10.637 2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.490 9.567 -0.454 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.087 8.355 0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.022 10.566 -0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.745 9.329 3.802 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.758 10.442 1.750 1.00 0.00 H new ATOM 1093 N TYR A 71 2.611 9.272 0.172 1.00 0.00 N ATOM 1094 CA TYR A 71 3.891 8.579 0.138 1.00 0.00 C ATOM 1095 C TYR A 71 4.987 9.415 0.812 1.00 0.00 C ATOM 1096 O TYR A 71 6.067 8.905 1.111 1.00 0.00 O ATOM 1097 CB TYR A 71 4.257 8.262 -1.322 1.00 0.00 C ATOM 1098 CG TYR A 71 5.739 8.106 -1.590 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.439 6.996 -1.136 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.433 9.072 -2.307 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.792 6.856 -1.387 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.783 8.940 -2.564 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.458 7.831 -2.102 1.00 0.00 C ATOM 1104 OH TYR A 71 9.804 7.696 -2.355 1.00 0.00 O ATOM 0 H TYR A 71 2.233 9.500 -0.748 1.00 0.00 H new ATOM 0 HA TYR A 71 3.807 7.646 0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.751 7.343 -1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.869 9.057 -1.959 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.919 6.231 -0.579 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.907 9.942 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.324 5.989 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.307 9.701 -3.124 1.00 0.00 H new ATOM 0 HH TYR A 71 10.119 8.468 -2.870 1.00 0.00 H new ATOM 1114 N LYS A 72 4.702 10.699 1.055 1.00 0.00 N ATOM 1115 CA LYS A 72 5.666 11.594 1.696 1.00 0.00 C ATOM 1116 C LYS A 72 5.896 11.202 3.152 1.00 0.00 C ATOM 1117 O LYS A 72 7.006 10.838 3.539 1.00 0.00 O ATOM 1118 CB LYS A 72 5.181 13.046 1.629 1.00 0.00 C ATOM 1119 CG LYS A 72 6.148 13.977 0.918 1.00 0.00 C ATOM 1120 CD LYS A 72 7.526 13.947 1.560 1.00 0.00 C ATOM 1121 CE LYS A 72 8.575 14.574 0.658 1.00 0.00 C ATOM 1122 NZ LYS A 72 9.789 14.982 1.420 1.00 0.00 N ATOM 0 H LYS A 72 3.813 11.139 0.817 1.00 0.00 H new ATOM 0 HA LYS A 72 6.608 11.504 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.219 13.076 1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 72 5.015 13.412 2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.228 13.689 -0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.758 14.994 0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.497 14.479 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.803 12.916 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.856 13.864 -0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.151 15.444 0.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 10.481 15.405 0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.525 15.678 2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 10.209 14.147 1.877 1.00 0.00 H new ATOM 1136 N GLU A 73 4.842 11.283 3.960 1.00 0.00 N ATOM 1137 CA GLU A 73 4.942 10.941 5.375 1.00 0.00 C ATOM 1138 C GLU A 73 5.572 9.563 5.545 1.00 0.00 C ATOM 1139 O GLU A 73 6.326 9.325 6.487 1.00 0.00 O ATOM 1140 CB GLU A 73 3.557 10.969 6.030 1.00 0.00 C ATOM 1141 CG GLU A 73 3.513 11.734 7.343 1.00 0.00 C ATOM 1142 CD GLU A 73 2.107 11.845 7.901 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.147 11.544 7.160 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.965 12.234 9.080 1.00 0.00 O ATOM 0 H GLU A 73 3.914 11.581 3.661 1.00 0.00 H new ATOM 0 HA GLU A 73 5.577 11.680 5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.846 11.417 5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.228 9.945 6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.152 11.236 8.072 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.921 12.733 7.192 1.00 0.00 H new ATOM 1151 N ALA A 74 5.265 8.662 4.617 1.00 0.00 N ATOM 1152 CA ALA A 74 5.808 7.313 4.657 1.00 0.00 C ATOM 1153 C ALA A 74 7.288 7.319 4.282 1.00 0.00 C ATOM 1154 O ALA A 74 8.082 6.558 4.834 1.00 0.00 O ATOM 1155 CB ALA A 74 5.023 6.407 3.722 1.00 0.00 C ATOM 0 H ALA A 74 4.643 8.844 3.829 1.00 0.00 H new ATOM 0 HA ALA A 74 5.717 6.929 5.673 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.437 5.399 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.978 6.382 4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.090 6.790 2.704 1.00 0.00 H new ATOM 1161 N SER A 75 7.654 8.196 3.349 1.00 0.00 N ATOM 1162 CA SER A 75 9.044 8.310 2.914 1.00 0.00 C ATOM 1163 C SER A 75 9.949 8.539 4.121 1.00 0.00 C ATOM 1164 O SER A 75 10.928 7.823 4.322 1.00 0.00 O ATOM 1165 CB SER A 75 9.204 9.441 1.896 1.00 0.00 C ATOM 1166 OG SER A 75 10.563 9.822 1.767 1.00 0.00 O ATOM 0 H SER A 75 7.011 8.835 2.882 1.00 0.00 H new ATOM 0 HA SER A 75 9.335 7.379 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.819 9.120 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.610 10.301 2.206 1.00 0.00 H new ATOM 0 HG SER A 75 10.639 10.545 1.110 1.00 0.00 H new ATOM 1172 N ALA A 76 9.610 9.536 4.933 1.00 0.00 N ATOM 1173 CA ALA A 76 10.386 9.840 6.133 1.00 0.00 C ATOM 1174 C ALA A 76 10.653 8.564 6.932 1.00 0.00 C ATOM 1175 O ALA A 76 11.765 8.332 7.407 1.00 0.00 O ATOM 1176 CB ALA A 76 9.650 10.859 6.990 1.00 0.00 C ATOM 0 H ALA A 76 8.806 10.146 4.784 1.00 0.00 H new ATOM 0 HA ALA A 76 11.343 10.265 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.238 11.077 7.881 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.502 11.776 6.419 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.681 10.455 7.285 1.00 0.00 H new ATOM 1182 N ALA A 77 9.621 7.733 7.048 1.00 0.00 N ATOM 1183 CA ALA A 77 9.727 6.462 7.759 1.00 0.00 C ATOM 1184 C ALA A 77 10.470 5.444 6.902 1.00 0.00 C ATOM 1185 O ALA A 77 11.111 4.525 7.412 1.00 0.00 O ATOM 1186 CB ALA A 77 8.349 5.942 8.124 1.00 0.00 C ATOM 0 H ALA A 77 8.697 7.918 6.657 1.00 0.00 H new ATOM 0 HA ALA A 77 10.288 6.622 8.680 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.446 4.994 8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.845 6.665 8.765 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.764 5.792 7.216 1.00 0.00 H new ATOM 1192 N TYR A 78 10.395 5.643 5.592 1.00 0.00 N ATOM 1193 CA TYR A 78 11.071 4.779 4.639 1.00 0.00 C ATOM 1194 C TYR A 78 12.534 4.623 5.036 1.00 0.00 C ATOM 1195 O TYR A 78 13.021 3.512 5.230 1.00 0.00 O ATOM 1196 CB TYR A 78 10.973 5.386 3.236 1.00 0.00 C ATOM 1197 CG TYR A 78 11.266 4.430 2.101 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.251 3.459 2.212 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.556 4.511 0.907 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.520 2.597 1.173 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.819 3.650 -0.142 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.803 2.694 -0.003 1.00 0.00 C ATOM 1203 OH TYR A 78 12.071 1.831 -1.040 1.00 0.00 O ATOM 0 H TYR A 78 9.867 6.404 5.165 1.00 0.00 H new ATOM 0 HA TYR A 78 10.595 3.798 4.639 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.969 5.789 3.101 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.665 6.226 3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.816 3.378 3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.786 5.260 0.798 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.290 1.847 1.277 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.259 3.725 -1.062 1.00 0.00 H new ATOM 0 HH TYR A 78 11.478 2.032 -1.794 1.00 0.00 H new ATOM 1213 N GLU A 79 13.219 5.757 5.155 1.00 0.00 N ATOM 1214 CA GLU A 79 14.632 5.781 5.523 1.00 0.00 C ATOM 1215 C GLU A 79 14.871 5.150 6.892 1.00 0.00 C ATOM 1216 O GLU A 79 15.864 4.452 7.099 1.00 0.00 O ATOM 1217 CB GLU A 79 15.150 7.219 5.508 1.00 0.00 C ATOM 1218 CG GLU A 79 15.668 7.657 4.147 1.00 0.00 C ATOM 1219 CD GLU A 79 14.952 8.882 3.613 1.00 0.00 C ATOM 1220 OE1 GLU A 79 13.819 8.736 3.107 1.00 0.00 O ATOM 1221 OE2 GLU A 79 15.526 9.987 3.698 1.00 0.00 O ATOM 0 H GLU A 79 12.814 6.680 5.000 1.00 0.00 H new ATOM 0 HA GLU A 79 15.178 5.190 4.788 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.349 7.890 5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 79 15.949 7.318 6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.735 7.868 4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.553 6.837 3.438 1.00 0.00 H new ATOM 1228 N SER A 80 13.964 5.410 7.825 1.00 0.00 N ATOM 1229 CA SER A 80 14.081 4.880 9.175 1.00 0.00 C ATOM 1230 C SER A 80 14.145 3.354 9.174 1.00 0.00 C ATOM 1231 O SER A 80 15.025 2.762 9.799 1.00 0.00 O ATOM 1232 CB SER A 80 12.901 5.345 10.032 1.00 0.00 C ATOM 1233 OG SER A 80 12.892 6.756 10.164 1.00 0.00 O ATOM 0 H SER A 80 13.137 5.987 7.670 1.00 0.00 H new ATOM 0 HA SER A 80 15.011 5.260 9.598 1.00 0.00 H new ATOM 0 HB2 SER A 80 11.966 5.013 9.580 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.960 4.885 11.018 1.00 0.00 H new ATOM 0 HG SER A 80 12.528 7.159 9.348 1.00 0.00 H new ATOM 1239 N PHE A 81 13.202 2.723 8.482 1.00 0.00 N ATOM 1240 CA PHE A 81 13.146 1.267 8.417 1.00 0.00 C ATOM 1241 C PHE A 81 14.305 0.688 7.612 1.00 0.00 C ATOM 1242 O PHE A 81 15.019 -0.195 8.089 1.00 0.00 O ATOM 1243 CB PHE A 81 11.819 0.813 7.816 1.00 0.00 C ATOM 1244 CG PHE A 81 10.679 0.866 8.790 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.492 -0.152 9.710 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.796 1.932 8.784 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.443 -0.107 10.608 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.745 1.983 9.680 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.568 0.961 10.593 1.00 0.00 C ATOM 0 H PHE A 81 12.466 3.197 7.958 1.00 0.00 H new ATOM 0 HA PHE A 81 13.229 0.893 9.438 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.583 1.441 6.957 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.925 -0.207 7.446 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.173 -0.990 9.726 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.930 2.732 8.071 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.308 -0.907 11.321 1.00 0.00 H new ATOM 0 HE2 PHE A 81 8.063 2.820 9.667 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.747 0.998 11.294 1.00 0.00 H new ATOM 1259 N LYS A 82 14.489 1.181 6.389 1.00 0.00 N ATOM 1260 CA LYS A 82 15.566 0.697 5.531 1.00 0.00 C ATOM 1261 C LYS A 82 16.917 0.833 6.228 1.00 0.00 C ATOM 1262 O LYS A 82 17.811 0.010 6.037 1.00 0.00 O ATOM 1263 CB LYS A 82 15.581 1.459 4.204 1.00 0.00 C ATOM 1264 CG LYS A 82 15.817 2.948 4.362 1.00 0.00 C ATOM 1265 CD LYS A 82 16.310 3.577 3.067 1.00 0.00 C ATOM 1266 CE LYS A 82 17.790 3.313 2.842 1.00 0.00 C ATOM 1267 NZ LYS A 82 18.063 2.827 1.461 1.00 0.00 N ATOM 0 H LYS A 82 13.910 1.910 5.973 1.00 0.00 H new ATOM 0 HA LYS A 82 15.386 -0.358 5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 82 16.359 1.042 3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 82 14.631 1.302 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.892 3.433 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 82 16.548 3.119 5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.738 3.180 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 82 16.132 4.652 3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 82 18.354 4.228 3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 82 18.141 2.575 3.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 19.083 2.659 1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.545 1.940 1.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.752 3.542 0.773 1.00 0.00 H new