USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 36 THR OG1 : rot -126:sc= 1.18 USER MOD Set 2.2: A 38 ASN : amide:sc= -1.43! C(o=-0.25!,f=-4.1!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -2.61! C(o=-2.6!,f=-6!) USER MOD Single : A 29 TYR OH : rot 95:sc= -1.78! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 156:sc= -0.0611 (180deg=-0.339) USER MOD Single : A 33 SER OG : rot 180:sc= 0.102 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 142:sc= 0.0117 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 95:sc= 0.312 USER MOD Single : A 48 MET CE :methyl 149:sc= -2.61! (180deg=-5.37!) USER MOD Single : A 55 GLN : amide:sc= -0.137 X(o=-0.14,f=0.24) USER MOD Single : A 63 SER OG : rot 150:sc= 0 USER MOD Single : A 69 GLN : amide:sc=-0.00341 K(o=-0.0034,f=-0.99) USER MOD Single : A 70 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-0.018) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= -0.0459 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -120:sc= -0.385 (180deg=-2.07!) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.030 -6.977 -10.403 1.00 0.00 N ATOM 292 CA GLN A 20 -9.170 -5.530 -10.532 1.00 0.00 C ATOM 293 C GLN A 20 -8.748 -4.830 -9.244 1.00 0.00 C ATOM 294 O GLN A 20 -7.877 -3.960 -9.258 1.00 0.00 O ATOM 295 CB GLN A 20 -10.614 -5.165 -10.879 1.00 0.00 C ATOM 296 CG GLN A 20 -10.957 -5.368 -12.346 1.00 0.00 C ATOM 297 CD GLN A 20 -12.058 -4.440 -12.820 1.00 0.00 C ATOM 298 OE1 GLN A 20 -13.240 -4.693 -12.592 1.00 0.00 O ATOM 299 NE2 GLN A 20 -11.675 -3.356 -13.486 1.00 0.00 N ATOM 0 HA GLN A 20 -8.517 -5.194 -11.338 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.289 -5.767 -10.270 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.790 -4.122 -10.614 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.064 -5.205 -12.950 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.265 -6.402 -12.504 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.684 -3.184 -13.653 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.372 -2.696 -13.830 1.00 0.00 H new ATOM 308 N ARG A 21 -9.365 -5.225 -8.131 1.00 0.00 N ATOM 309 CA ARG A 21 -9.048 -4.644 -6.828 1.00 0.00 C ATOM 310 C ARG A 21 -7.543 -4.666 -6.573 1.00 0.00 C ATOM 311 O ARG A 21 -6.930 -3.630 -6.319 1.00 0.00 O ATOM 312 CB ARG A 21 -9.777 -5.395 -5.716 1.00 0.00 C ATOM 313 CG ARG A 21 -10.850 -4.557 -5.033 1.00 0.00 C ATOM 314 CD ARG A 21 -11.630 -5.364 -4.006 1.00 0.00 C ATOM 315 NE ARG A 21 -13.065 -5.081 -4.059 1.00 0.00 N ATOM 316 CZ ARG A 21 -13.693 -4.231 -3.243 1.00 0.00 C ATOM 317 NH1 ARG A 21 -13.021 -3.577 -2.304 1.00 0.00 N ATOM 318 NH2 ARG A 21 -14.999 -4.036 -3.372 1.00 0.00 N ATOM 0 H ARG A 21 -10.087 -5.945 -8.106 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.383 -3.607 -6.832 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.235 -6.292 -6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.052 -5.723 -4.971 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.386 -3.700 -4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.536 -4.164 -5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.464 -6.427 -4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.253 -5.141 -3.008 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.621 -5.564 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.017 -3.722 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.509 -2.930 -1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.520 -4.535 -4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.482 -3.387 -2.750 1.00 0.00 H new ATOM 332 N GLN A 22 -6.952 -5.856 -6.647 1.00 0.00 N ATOM 333 CA GLN A 22 -5.519 -6.009 -6.429 1.00 0.00 C ATOM 334 C GLN A 22 -4.717 -5.478 -7.611 1.00 0.00 C ATOM 335 O GLN A 22 -3.495 -5.396 -7.548 1.00 0.00 O ATOM 336 CB GLN A 22 -5.165 -7.477 -6.190 1.00 0.00 C ATOM 337 CG GLN A 22 -5.902 -8.097 -5.015 1.00 0.00 C ATOM 338 CD GLN A 22 -5.006 -8.298 -3.808 1.00 0.00 C ATOM 339 OE1 GLN A 22 -4.320 -9.312 -3.691 1.00 0.00 O ATOM 340 NE2 GLN A 22 -5.011 -7.327 -2.902 1.00 0.00 N ATOM 0 H GLN A 22 -7.443 -6.725 -6.856 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.260 -5.426 -5.545 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.390 -8.048 -7.091 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.092 -7.560 -6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.741 -7.458 -4.738 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.319 -9.057 -5.318 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.596 -6.503 -3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.430 -7.405 -2.068 1.00 0.00 H new ATOM 349 N ALA A 23 -5.404 -5.119 -8.689 1.00 0.00 N ATOM 350 CA ALA A 23 -4.728 -4.598 -9.871 1.00 0.00 C ATOM 351 C ALA A 23 -4.141 -3.224 -9.590 1.00 0.00 C ATOM 352 O ALA A 23 -2.923 -3.042 -9.584 1.00 0.00 O ATOM 353 CB ALA A 23 -5.683 -4.525 -11.053 1.00 0.00 C ATOM 0 H ALA A 23 -6.419 -5.178 -8.769 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.917 -5.281 -10.122 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.156 -4.133 -11.923 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.062 -5.522 -11.277 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.516 -3.867 -10.807 1.00 0.00 H new ATOM 359 N LEU A 24 -5.019 -2.257 -9.357 1.00 0.00 N ATOM 360 CA LEU A 24 -4.593 -0.900 -9.080 1.00 0.00 C ATOM 361 C LEU A 24 -3.916 -0.808 -7.715 1.00 0.00 C ATOM 362 O LEU A 24 -2.949 -0.066 -7.544 1.00 0.00 O ATOM 363 CB LEU A 24 -5.784 0.051 -9.168 1.00 0.00 C ATOM 364 CG LEU A 24 -6.034 0.640 -10.554 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.834 1.455 -11.019 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.344 -0.474 -11.542 1.00 0.00 C ATOM 0 H LEU A 24 -6.030 -2.392 -9.355 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.860 -0.605 -9.831 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.680 -0.481 -8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.630 0.869 -8.464 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.892 1.310 -10.500 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.034 1.865 -12.009 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.654 2.270 -10.318 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.954 0.814 -11.063 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.521 -0.046 -12.529 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.500 -1.162 -11.591 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.233 -1.013 -11.215 1.00 0.00 H new ATOM 378 N GLY A 25 -4.415 -1.575 -6.748 1.00 0.00 N ATOM 379 CA GLY A 25 -3.827 -1.559 -5.418 1.00 0.00 C ATOM 380 C GLY A 25 -2.375 -1.986 -5.441 1.00 0.00 C ATOM 381 O GLY A 25 -1.521 -1.354 -4.811 1.00 0.00 O ATOM 0 H GLY A 25 -5.211 -2.203 -6.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.904 -0.556 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.391 -2.223 -4.763 1.00 0.00 H new ATOM 385 N GLU A 26 -2.081 -3.046 -6.187 1.00 0.00 N ATOM 386 CA GLU A 26 -0.711 -3.524 -6.299 1.00 0.00 C ATOM 387 C GLU A 26 0.182 -2.393 -6.791 1.00 0.00 C ATOM 388 O GLU A 26 1.370 -2.339 -6.470 1.00 0.00 O ATOM 389 CB GLU A 26 -0.628 -4.717 -7.253 1.00 0.00 C ATOM 390 CG GLU A 26 0.468 -5.707 -6.900 1.00 0.00 C ATOM 391 CD GLU A 26 0.719 -6.715 -8.005 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.279 -6.466 -9.148 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.354 -7.755 -7.727 1.00 0.00 O ATOM 0 H GLU A 26 -2.766 -3.584 -6.717 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.371 -3.853 -5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.587 -5.236 -7.256 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.461 -4.350 -8.266 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.390 -5.164 -6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.196 -6.235 -5.986 1.00 0.00 H new ATOM 400 N GLN A 27 -0.408 -1.475 -7.559 1.00 0.00 N ATOM 401 CA GLN A 27 0.331 -0.334 -8.072 1.00 0.00 C ATOM 402 C GLN A 27 0.839 0.521 -6.915 1.00 0.00 C ATOM 403 O GLN A 27 1.883 1.165 -7.013 1.00 0.00 O ATOM 404 CB GLN A 27 -0.539 0.492 -9.018 1.00 0.00 C ATOM 405 CG GLN A 27 -1.248 -0.354 -10.061 1.00 0.00 C ATOM 406 CD GLN A 27 -1.071 0.169 -11.473 1.00 0.00 C ATOM 407 OE1 GLN A 27 -2.036 0.570 -12.125 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.165 0.159 -11.957 1.00 0.00 N ATOM 0 H GLN A 27 -1.390 -1.504 -7.835 1.00 0.00 H new ATOM 0 HA GLN A 27 1.188 -0.697 -8.638 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.281 1.039 -8.436 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.082 1.233 -9.520 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.871 -1.375 -10.009 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.312 -0.394 -9.826 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.935 -0.182 -11.382 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.345 0.492 -12.904 1.00 0.00 H new ATOM 417 N LEU A 28 0.096 0.500 -5.810 1.00 0.00 N ATOM 418 CA LEU A 28 0.464 1.248 -4.610 1.00 0.00 C ATOM 419 C LEU A 28 1.846 0.822 -4.124 1.00 0.00 C ATOM 420 O LEU A 28 2.739 1.648 -3.913 1.00 0.00 O ATOM 421 CB LEU A 28 -0.572 0.994 -3.505 1.00 0.00 C ATOM 422 CG LEU A 28 -0.618 2.036 -2.383 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.134 3.359 -2.915 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.495 1.555 -1.234 1.00 0.00 C ATOM 0 H LEU A 28 -0.770 -0.031 -5.721 1.00 0.00 H new ATOM 0 HA LEU A 28 0.487 2.311 -4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.559 0.938 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.371 0.019 -3.062 1.00 0.00 H new ATOM 0 HG LEU A 28 0.395 2.177 -2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.161 4.090 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.473 3.716 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.139 3.223 -3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.513 2.311 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.509 1.384 -1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.092 0.625 -0.833 1.00 0.00 H new ATOM 436 N TYR A 29 2.002 -0.481 -3.941 1.00 0.00 N ATOM 437 CA TYR A 29 3.257 -1.051 -3.465 1.00 0.00 C ATOM 438 C TYR A 29 4.404 -0.822 -4.453 1.00 0.00 C ATOM 439 O TYR A 29 5.461 -0.317 -4.078 1.00 0.00 O ATOM 440 CB TYR A 29 3.067 -2.545 -3.200 1.00 0.00 C ATOM 441 CG TYR A 29 4.334 -3.280 -2.832 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.134 -2.851 -1.782 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.726 -4.411 -3.537 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.289 -3.528 -1.444 1.00 0.00 C ATOM 445 CE2 TYR A 29 5.880 -5.093 -3.206 1.00 0.00 C ATOM 446 CZ TYR A 29 6.659 -4.648 -2.159 1.00 0.00 C ATOM 447 OH TYR A 29 7.807 -5.325 -1.826 1.00 0.00 O ATOM 0 H TYR A 29 1.270 -1.169 -4.116 1.00 0.00 H new ATOM 0 HA TYR A 29 3.530 -0.545 -2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.343 -2.669 -2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.638 -3.008 -4.089 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.849 -1.974 -1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.118 -4.763 -4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.900 -3.182 -0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.171 -5.971 -3.764 1.00 0.00 H new ATOM 0 HH TYR A 29 7.587 -6.067 -1.225 1.00 0.00 H new ATOM 457 N LYS A 30 4.194 -1.192 -5.712 1.00 0.00 N ATOM 458 CA LYS A 30 5.220 -1.022 -6.740 1.00 0.00 C ATOM 459 C LYS A 30 5.669 0.433 -6.837 1.00 0.00 C ATOM 460 O LYS A 30 6.814 0.719 -7.190 1.00 0.00 O ATOM 461 CB LYS A 30 4.685 -1.469 -8.098 1.00 0.00 C ATOM 462 CG LYS A 30 3.564 -0.586 -8.606 1.00 0.00 C ATOM 463 CD LYS A 30 3.178 -0.926 -10.034 1.00 0.00 C ATOM 464 CE LYS A 30 4.147 -0.306 -11.027 1.00 0.00 C ATOM 465 NZ LYS A 30 3.676 -0.452 -12.431 1.00 0.00 N ATOM 0 H LYS A 30 3.326 -1.611 -6.046 1.00 0.00 H new ATOM 0 HA LYS A 30 6.075 -1.636 -6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.499 -1.468 -8.823 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.327 -2.496 -8.022 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.694 -0.696 -7.959 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.872 0.458 -8.552 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.165 -2.008 -10.162 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.168 -0.569 -10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.276 0.751 -10.796 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.125 -0.777 -10.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.366 -0.016 -13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.577 -1.461 -12.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.755 0.019 -12.539 1.00 0.00 H new ATOM 479 N LYS A 31 4.753 1.346 -6.536 1.00 0.00 N ATOM 480 CA LYS A 31 5.046 2.772 -6.605 1.00 0.00 C ATOM 481 C LYS A 31 6.175 3.134 -5.651 1.00 0.00 C ATOM 482 O LYS A 31 6.985 4.016 -5.938 1.00 0.00 O ATOM 483 CB LYS A 31 3.793 3.581 -6.265 1.00 0.00 C ATOM 484 CG LYS A 31 3.812 4.994 -6.824 1.00 0.00 C ATOM 485 CD LYS A 31 2.702 5.210 -7.839 1.00 0.00 C ATOM 486 CE LYS A 31 3.204 5.941 -9.073 1.00 0.00 C ATOM 487 NZ LYS A 31 4.199 5.133 -9.831 1.00 0.00 N ATOM 0 H LYS A 31 3.802 1.124 -6.242 1.00 0.00 H new ATOM 0 HA LYS A 31 5.361 3.012 -7.621 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.917 3.058 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.684 3.629 -5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.705 5.710 -6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.777 5.187 -7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.284 4.247 -8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.895 5.782 -7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.361 6.180 -9.721 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.656 6.887 -8.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.215 5.443 -10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.142 5.263 -9.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.936 4.128 -9.787 1.00 0.00 H new ATOM 501 N VAL A 32 6.234 2.436 -4.525 1.00 0.00 N ATOM 502 CA VAL A 32 7.284 2.674 -3.542 1.00 0.00 C ATOM 503 C VAL A 32 8.577 1.970 -3.939 1.00 0.00 C ATOM 504 O VAL A 32 9.656 2.561 -3.889 1.00 0.00 O ATOM 505 CB VAL A 32 6.874 2.211 -2.136 1.00 0.00 C ATOM 506 CG1 VAL A 32 7.822 2.797 -1.103 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.433 2.598 -1.834 1.00 0.00 C ATOM 0 H VAL A 32 5.571 1.704 -4.270 1.00 0.00 H new ATOM 0 HA VAL A 32 7.446 3.752 -3.520 1.00 0.00 H new ATOM 0 HB VAL A 32 6.938 1.124 -2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.526 2.465 -0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.838 2.462 -1.310 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.783 3.885 -1.149 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.167 2.259 -0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.328 3.681 -1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.770 2.131 -2.563 1.00 0.00 H new ATOM 517 N SER A 33 8.468 0.703 -4.337 1.00 0.00 N ATOM 518 CA SER A 33 9.635 -0.075 -4.746 1.00 0.00 C ATOM 519 C SER A 33 10.126 0.330 -6.138 1.00 0.00 C ATOM 520 O SER A 33 10.997 -0.328 -6.709 1.00 0.00 O ATOM 521 CB SER A 33 9.315 -1.571 -4.723 1.00 0.00 C ATOM 522 OG SER A 33 7.926 -1.796 -4.565 1.00 0.00 O ATOM 0 H SER A 33 7.585 0.195 -4.385 1.00 0.00 H new ATOM 0 HA SER A 33 10.432 0.135 -4.033 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.658 -2.033 -5.649 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.858 -2.049 -3.908 1.00 0.00 H new ATOM 0 HG SER A 33 7.750 -2.760 -4.555 1.00 0.00 H new ATOM 528 N ALA A 34 9.573 1.412 -6.682 1.00 0.00 N ATOM 529 CA ALA A 34 9.971 1.890 -8.000 1.00 0.00 C ATOM 530 C ALA A 34 11.467 2.189 -8.046 1.00 0.00 C ATOM 531 O ALA A 34 12.054 2.300 -9.122 1.00 0.00 O ATOM 532 CB ALA A 34 9.170 3.128 -8.373 1.00 0.00 C ATOM 0 H ALA A 34 8.850 1.972 -6.230 1.00 0.00 H new ATOM 0 HA ALA A 34 9.763 1.104 -8.725 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.476 3.476 -9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.108 2.883 -8.388 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.351 3.913 -7.639 1.00 0.00 H new ATOM 538 N LYS A 35 12.080 2.325 -6.872 1.00 0.00 N ATOM 539 CA LYS A 35 13.504 2.617 -6.781 1.00 0.00 C ATOM 540 C LYS A 35 14.305 1.376 -6.387 1.00 0.00 C ATOM 541 O LYS A 35 15.515 1.314 -6.609 1.00 0.00 O ATOM 542 CB LYS A 35 13.738 3.727 -5.759 1.00 0.00 C ATOM 543 CG LYS A 35 15.014 4.509 -5.996 1.00 0.00 C ATOM 544 CD LYS A 35 14.928 5.353 -7.260 1.00 0.00 C ATOM 545 CE LYS A 35 14.813 6.837 -6.938 1.00 0.00 C ATOM 546 NZ LYS A 35 13.515 7.406 -7.392 1.00 0.00 N ATOM 0 H LYS A 35 11.610 2.237 -5.971 1.00 0.00 H new ATOM 0 HA LYS A 35 13.846 2.941 -7.764 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.892 4.413 -5.780 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.769 3.290 -4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 35 15.210 5.154 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 35 15.855 3.820 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 15.812 5.181 -7.874 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.066 5.040 -7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.917 6.984 -5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.632 7.376 -7.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.477 8.418 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.426 7.289 -8.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.734 6.909 -6.918 1.00 0.00 H new ATOM 560 N THR A 36 13.628 0.391 -5.801 1.00 0.00 N ATOM 561 CA THR A 36 14.287 -0.842 -5.378 1.00 0.00 C ATOM 562 C THR A 36 13.263 -1.905 -4.988 1.00 0.00 C ATOM 563 O THR A 36 12.153 -1.582 -4.564 1.00 0.00 O ATOM 564 CB THR A 36 15.218 -0.567 -4.196 1.00 0.00 C ATOM 565 OG1 THR A 36 15.835 -1.762 -3.743 1.00 0.00 O ATOM 566 CG2 THR A 36 14.507 0.054 -3.013 1.00 0.00 C ATOM 0 H THR A 36 12.627 0.422 -5.609 1.00 0.00 H new ATOM 0 HA THR A 36 14.871 -1.215 -6.219 1.00 0.00 H new ATOM 0 HB THR A 36 15.959 0.137 -4.574 1.00 0.00 H new ATOM 0 HG1 THR A 36 15.674 -1.869 -2.782 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.221 0.224 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.064 1.004 -3.312 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.723 -0.619 -2.666 1.00 0.00 H new ATOM 574 N SER A 37 13.646 -3.174 -5.123 1.00 0.00 N ATOM 575 CA SER A 37 12.763 -4.285 -4.776 1.00 0.00 C ATOM 576 C SER A 37 12.884 -4.634 -3.294 1.00 0.00 C ATOM 577 O SER A 37 12.906 -5.806 -2.920 1.00 0.00 O ATOM 578 CB SER A 37 13.094 -5.512 -5.628 1.00 0.00 C ATOM 579 OG SER A 37 12.901 -5.238 -7.004 1.00 0.00 O ATOM 0 H SER A 37 14.562 -3.458 -5.470 1.00 0.00 H new ATOM 0 HA SER A 37 11.737 -3.977 -4.977 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.127 -5.813 -5.454 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.464 -6.349 -5.328 1.00 0.00 H new ATOM 0 HG SER A 37 13.120 -6.035 -7.530 1.00 0.00 H new ATOM 585 N ASN A 38 12.949 -3.607 -2.456 1.00 0.00 N ATOM 586 CA ASN A 38 13.049 -3.803 -1.017 1.00 0.00 C ATOM 587 C ASN A 38 11.682 -4.130 -0.424 1.00 0.00 C ATOM 588 O ASN A 38 10.892 -3.232 -0.128 1.00 0.00 O ATOM 589 CB ASN A 38 13.648 -2.566 -0.348 1.00 0.00 C ATOM 590 CG ASN A 38 15.158 -2.648 -0.233 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.888 -2.060 -1.032 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.634 -3.376 0.770 1.00 0.00 N ATOM 0 H ASN A 38 12.934 -2.630 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 38 13.712 -4.647 -0.829 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.377 -1.679 -0.921 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.216 -2.448 0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.641 -3.465 0.902 1.00 0.00 H new ATOM 0 HD22 ASN A 38 14.992 -3.846 1.408 1.00 0.00 H new ATOM 599 N GLU A 39 11.405 -5.420 -0.261 1.00 0.00 N ATOM 600 CA GLU A 39 10.129 -5.868 0.289 1.00 0.00 C ATOM 601 C GLU A 39 9.857 -5.228 1.649 1.00 0.00 C ATOM 602 O GLU A 39 8.705 -5.032 2.034 1.00 0.00 O ATOM 603 CB GLU A 39 10.111 -7.393 0.412 1.00 0.00 C ATOM 604 CG GLU A 39 8.716 -7.975 0.577 1.00 0.00 C ATOM 605 CD GLU A 39 8.583 -8.829 1.824 1.00 0.00 C ATOM 606 OE1 GLU A 39 9.295 -9.851 1.921 1.00 0.00 O ATOM 607 OE2 GLU A 39 7.769 -8.476 2.702 1.00 0.00 O ATOM 0 H GLU A 39 12.047 -6.175 -0.502 1.00 0.00 H new ATOM 0 HA GLU A 39 9.340 -5.556 -0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.573 -7.826 -0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.722 -7.687 1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.990 -7.163 0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.472 -8.577 -0.298 1.00 0.00 H new ATOM 614 N GLU A 40 10.925 -4.905 2.368 1.00 0.00 N ATOM 615 CA GLU A 40 10.805 -4.282 3.683 1.00 0.00 C ATOM 616 C GLU A 40 10.625 -2.773 3.557 1.00 0.00 C ATOM 617 O GLU A 40 10.075 -2.123 4.447 1.00 0.00 O ATOM 618 CB GLU A 40 12.039 -4.600 4.530 1.00 0.00 C ATOM 619 CG GLU A 40 12.234 -6.087 4.776 1.00 0.00 C ATOM 620 CD GLU A 40 13.475 -6.391 5.591 1.00 0.00 C ATOM 621 OE1 GLU A 40 14.528 -5.776 5.323 1.00 0.00 O ATOM 622 OE2 GLU A 40 13.395 -7.248 6.497 1.00 0.00 O ATOM 0 H GLU A 40 11.885 -5.064 2.063 1.00 0.00 H new ATOM 0 HA GLU A 40 9.922 -4.689 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.924 -4.202 4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.954 -4.088 5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.360 -6.483 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.299 -6.603 3.818 1.00 0.00 H new ATOM 629 N ALA A 41 11.093 -2.220 2.443 1.00 0.00 N ATOM 630 CA ALA A 41 10.987 -0.790 2.192 1.00 0.00 C ATOM 631 C ALA A 41 9.580 -0.402 1.767 1.00 0.00 C ATOM 632 O ALA A 41 8.832 0.218 2.520 1.00 0.00 O ATOM 633 CB ALA A 41 11.965 -0.380 1.109 1.00 0.00 C ATOM 0 H ALA A 41 11.551 -2.744 1.698 1.00 0.00 H new ATOM 0 HA ALA A 41 11.222 -0.273 3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.879 0.691 0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.981 -0.613 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.740 -0.923 0.191 1.00 0.00 H new ATOM 639 N ALA A 42 9.236 -0.769 0.540 1.00 0.00 N ATOM 640 CA ALA A 42 7.932 -0.463 -0.019 1.00 0.00 C ATOM 641 C ALA A 42 6.817 -1.028 0.846 1.00 0.00 C ATOM 642 O ALA A 42 5.747 -0.434 0.959 1.00 0.00 O ATOM 643 CB ALA A 42 7.842 -0.991 -1.441 1.00 0.00 C ATOM 0 H ALA A 42 9.851 -1.284 -0.090 1.00 0.00 H new ATOM 0 HA ALA A 42 7.809 0.620 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.861 -0.758 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.614 -0.523 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.987 -2.071 -1.438 1.00 0.00 H new ATOM 649 N GLY A 43 7.080 -2.167 1.477 1.00 0.00 N ATOM 650 CA GLY A 43 6.088 -2.769 2.341 1.00 0.00 C ATOM 651 C GLY A 43 5.840 -1.930 3.576 1.00 0.00 C ATOM 652 O GLY A 43 4.769 -1.995 4.178 1.00 0.00 O ATOM 0 H GLY A 43 7.958 -2.680 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.155 -2.894 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.419 -3.764 2.637 1.00 0.00 H new ATOM 656 N LYS A 44 6.834 -1.130 3.949 1.00 0.00 N ATOM 657 CA LYS A 44 6.711 -0.267 5.116 1.00 0.00 C ATOM 658 C LYS A 44 5.769 0.894 4.816 1.00 0.00 C ATOM 659 O LYS A 44 4.793 1.124 5.529 1.00 0.00 O ATOM 660 CB LYS A 44 8.084 0.263 5.534 1.00 0.00 C ATOM 661 CG LYS A 44 8.755 -0.570 6.612 1.00 0.00 C ATOM 662 CD LYS A 44 8.142 -0.312 7.980 1.00 0.00 C ATOM 663 CE LYS A 44 6.919 -1.179 8.227 1.00 0.00 C ATOM 664 NZ LYS A 44 6.946 -1.798 9.581 1.00 0.00 N ATOM 0 H LYS A 44 7.728 -1.062 3.463 1.00 0.00 H new ATOM 0 HA LYS A 44 6.298 -0.852 5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.732 0.299 4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.975 1.287 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.664 -1.628 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.820 -0.340 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.886 -0.505 8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.864 0.739 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.018 -0.575 8.121 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.869 -1.962 7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.984 -1.811 9.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.305 -2.772 9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.568 -1.244 10.204 1.00 0.00 H new ATOM 678 N ILE A 45 6.074 1.612 3.745 1.00 0.00 N ATOM 679 CA ILE A 45 5.268 2.745 3.318 1.00 0.00 C ATOM 680 C ILE A 45 3.885 2.282 2.880 1.00 0.00 C ATOM 681 O ILE A 45 2.880 2.941 3.152 1.00 0.00 O ATOM 682 CB ILE A 45 5.964 3.486 2.162 1.00 0.00 C ATOM 683 CG1 ILE A 45 7.285 4.080 2.647 1.00 0.00 C ATOM 684 CG2 ILE A 45 5.074 4.571 1.573 1.00 0.00 C ATOM 685 CD1 ILE A 45 8.160 4.555 1.525 1.00 0.00 C ATOM 0 H ILE A 45 6.882 1.427 3.151 1.00 0.00 H new ATOM 0 HA ILE A 45 5.157 3.426 4.162 1.00 0.00 H new ATOM 0 HB ILE A 45 6.164 2.765 1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.078 4.914 3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 45 7.823 3.331 3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.600 5.071 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.158 4.122 1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.826 5.298 2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 45 9.083 4.966 1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.395 3.718 0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.638 5.326 0.958 1.00 0.00 H new ATOM 697 N THR A 46 3.840 1.131 2.214 1.00 0.00 N ATOM 698 CA THR A 46 2.578 0.564 1.755 1.00 0.00 C ATOM 699 C THR A 46 1.615 0.401 2.925 1.00 0.00 C ATOM 700 O THR A 46 0.426 0.692 2.808 1.00 0.00 O ATOM 701 CB THR A 46 2.814 -0.786 1.070 1.00 0.00 C ATOM 702 OG1 THR A 46 3.573 -0.615 -0.111 1.00 0.00 O ATOM 703 CG2 THR A 46 1.537 -1.510 0.687 1.00 0.00 C ATOM 0 H THR A 46 4.662 0.574 1.981 1.00 0.00 H new ATOM 0 HA THR A 46 2.136 1.247 1.030 1.00 0.00 H new ATOM 0 HB THR A 46 3.343 -1.390 1.807 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.522 -0.757 0.087 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.785 -2.457 0.207 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.945 -1.701 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 46 0.962 -0.893 -0.004 1.00 0.00 H new ATOM 711 N GLY A 47 2.139 -0.054 4.061 1.00 0.00 N ATOM 712 CA GLY A 47 1.308 -0.236 5.234 1.00 0.00 C ATOM 713 C GLY A 47 0.708 1.071 5.702 1.00 0.00 C ATOM 714 O GLY A 47 -0.370 1.089 6.296 1.00 0.00 O ATOM 0 H GLY A 47 3.121 -0.298 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.510 -0.943 5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.902 -0.672 6.037 1.00 0.00 H new ATOM 718 N MET A 48 1.399 2.171 5.416 1.00 0.00 N ATOM 719 CA MET A 48 0.915 3.491 5.794 1.00 0.00 C ATOM 720 C MET A 48 -0.185 3.930 4.837 1.00 0.00 C ATOM 721 O MET A 48 -1.264 4.341 5.265 1.00 0.00 O ATOM 722 CB MET A 48 2.058 4.506 5.803 1.00 0.00 C ATOM 723 CG MET A 48 2.910 4.445 7.062 1.00 0.00 C ATOM 724 SD MET A 48 3.093 6.051 7.862 1.00 0.00 S ATOM 725 CE MET A 48 4.876 6.194 7.913 1.00 0.00 C ATOM 0 H MET A 48 2.293 2.173 4.925 1.00 0.00 H new ATOM 0 HA MET A 48 0.506 3.439 6.803 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.694 4.334 4.934 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.644 5.509 5.702 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.461 3.743 7.765 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.896 4.056 6.809 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.159 7.244 7.843 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.248 5.780 8.850 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.309 5.645 7.077 1.00 0.00 H new ATOM 735 N ILE A 49 0.076 3.806 3.533 1.00 0.00 N ATOM 736 CA ILE A 49 -0.919 4.159 2.527 1.00 0.00 C ATOM 737 C ILE A 49 -2.012 3.094 2.465 1.00 0.00 C ATOM 738 O ILE A 49 -2.941 3.189 1.663 1.00 0.00 O ATOM 739 CB ILE A 49 -0.310 4.314 1.119 1.00 0.00 C ATOM 740 CG1 ILE A 49 0.995 5.106 1.162 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.305 4.996 0.195 1.00 0.00 C ATOM 742 CD1 ILE A 49 1.991 4.658 0.116 1.00 0.00 C ATOM 0 H ILE A 49 0.961 3.467 3.155 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.334 5.121 2.830 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.086 3.318 0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.777 6.164 1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.443 5.004 2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.867 5.102 -0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.212 4.395 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.551 5.982 0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.898 5.258 0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.236 3.607 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.559 4.786 -0.876 1.00 0.00 H new ATOM 754 N LEU A 50 -1.900 2.085 3.327 1.00 0.00 N ATOM 755 CA LEU A 50 -2.881 1.012 3.385 1.00 0.00 C ATOM 756 C LEU A 50 -4.201 1.512 3.978 1.00 0.00 C ATOM 757 O LEU A 50 -5.100 0.722 4.264 1.00 0.00 O ATOM 758 CB LEU A 50 -2.336 -0.156 4.212 1.00 0.00 C ATOM 759 CG LEU A 50 -2.376 -1.521 3.520 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.812 -1.935 3.233 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.560 -1.494 2.234 1.00 0.00 C ATOM 0 H LEU A 50 -1.135 1.991 3.996 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.073 0.667 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.304 0.064 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.905 -0.220 5.139 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.935 -2.258 4.191 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.819 -2.908 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.367 -1.998 4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.281 -1.196 2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.601 -2.473 1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.970 -0.744 1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.524 -1.246 2.466 1.00 0.00 H new ATOM 773 N ASP A 51 -4.316 2.832 4.144 1.00 0.00 N ATOM 774 CA ASP A 51 -5.525 3.438 4.680 1.00 0.00 C ATOM 775 C ASP A 51 -6.560 3.613 3.574 1.00 0.00 C ATOM 776 O ASP A 51 -7.763 3.633 3.834 1.00 0.00 O ATOM 777 CB ASP A 51 -5.203 4.791 5.319 1.00 0.00 C ATOM 778 CG ASP A 51 -4.870 4.669 6.793 1.00 0.00 C ATOM 779 OD1 ASP A 51 -4.052 3.794 7.146 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.427 5.448 7.594 1.00 0.00 O ATOM 0 H ASP A 51 -3.580 3.499 3.912 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.935 2.779 5.445 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.362 5.246 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.055 5.460 5.196 1.00 0.00 H new ATOM 785 N LEU A 52 -6.084 3.721 2.333 1.00 0.00 N ATOM 786 CA LEU A 52 -6.975 3.873 1.191 1.00 0.00 C ATOM 787 C LEU A 52 -7.566 2.518 0.810 1.00 0.00 C ATOM 788 O LEU A 52 -6.833 1.613 0.412 1.00 0.00 O ATOM 789 CB LEU A 52 -6.222 4.448 -0.012 1.00 0.00 C ATOM 790 CG LEU A 52 -5.615 5.841 0.175 1.00 0.00 C ATOM 791 CD1 LEU A 52 -6.620 6.799 0.793 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.355 5.765 1.023 1.00 0.00 C ATOM 0 H LEU A 52 -5.092 3.706 2.098 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.774 4.560 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.421 3.758 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.906 4.483 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.347 6.226 -0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -6.161 7.780 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.490 6.883 0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.931 6.422 1.767 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.938 6.765 1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.599 5.352 2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.623 5.124 0.531 1.00 0.00 H new ATOM 804 N PRO A 53 -8.894 2.348 0.922 1.00 0.00 N ATOM 805 CA PRO A 53 -9.540 1.083 0.577 1.00 0.00 C ATOM 806 C PRO A 53 -9.058 0.556 -0.774 1.00 0.00 C ATOM 807 O PRO A 53 -8.410 1.276 -1.533 1.00 0.00 O ATOM 808 CB PRO A 53 -11.027 1.427 0.519 1.00 0.00 C ATOM 809 CG PRO A 53 -11.192 2.665 1.340 1.00 0.00 C ATOM 810 CD PRO A 53 -9.855 3.364 1.384 1.00 0.00 C ATOM 0 HA PRO A 53 -9.313 0.298 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.350 1.594 -0.509 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.633 0.612 0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -11.950 3.316 0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.527 2.415 2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.845 4.243 0.739 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.618 3.705 2.392 1.00 0.00 H new ATOM 818 N PRO A 54 -9.357 -0.713 -1.089 1.00 0.00 N ATOM 819 CA PRO A 54 -8.939 -1.339 -2.351 1.00 0.00 C ATOM 820 C PRO A 54 -9.204 -0.462 -3.578 1.00 0.00 C ATOM 821 O PRO A 54 -8.271 -0.047 -4.263 1.00 0.00 O ATOM 822 CB PRO A 54 -9.784 -2.610 -2.390 1.00 0.00 C ATOM 823 CG PRO A 54 -9.955 -2.964 -0.954 1.00 0.00 C ATOM 824 CD PRO A 54 -10.114 -1.652 -0.237 1.00 0.00 C ATOM 0 HA PRO A 54 -7.864 -1.516 -2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.744 -2.438 -2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.285 -3.406 -2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -10.828 -3.600 -0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.092 -3.515 -0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.162 -1.364 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.711 -1.694 0.775 1.00 0.00 H new ATOM 832 N GLN A 55 -10.470 -0.179 -3.855 1.00 0.00 N ATOM 833 CA GLN A 55 -10.822 0.659 -5.001 1.00 0.00 C ATOM 834 C GLN A 55 -10.578 2.141 -4.710 1.00 0.00 C ATOM 835 O GLN A 55 -10.191 2.900 -5.598 1.00 0.00 O ATOM 836 CB GLN A 55 -12.278 0.441 -5.419 1.00 0.00 C ATOM 837 CG GLN A 55 -12.591 -1.000 -5.790 1.00 0.00 C ATOM 838 CD GLN A 55 -12.907 -1.166 -7.264 1.00 0.00 C ATOM 839 OE1 GLN A 55 -12.033 -1.494 -8.066 1.00 0.00 O ATOM 840 NE2 GLN A 55 -14.162 -0.936 -7.630 1.00 0.00 N ATOM 0 H GLN A 55 -11.265 -0.512 -3.310 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.174 0.361 -5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.932 0.749 -4.603 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.504 1.085 -6.269 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.741 -1.631 -5.531 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.438 -1.348 -5.199 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.855 -0.666 -6.932 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -14.433 -1.029 -8.609 1.00 0.00 H new ATOM 849 N GLU A 56 -10.822 2.553 -3.466 1.00 0.00 N ATOM 850 CA GLU A 56 -10.646 3.951 -3.067 1.00 0.00 C ATOM 851 C GLU A 56 -9.197 4.404 -3.198 1.00 0.00 C ATOM 852 O GLU A 56 -8.922 5.598 -3.311 1.00 0.00 O ATOM 853 CB GLU A 56 -11.109 4.159 -1.624 1.00 0.00 C ATOM 854 CG GLU A 56 -12.330 5.052 -1.496 1.00 0.00 C ATOM 855 CD GLU A 56 -13.612 4.339 -1.872 1.00 0.00 C ATOM 856 OE1 GLU A 56 -14.045 3.453 -1.106 1.00 0.00 O ATOM 857 OE2 GLU A 56 -14.182 4.665 -2.934 1.00 0.00 O ATOM 0 H GLU A 56 -11.142 1.939 -2.717 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.255 4.552 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.332 3.189 -1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.291 4.593 -1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.406 5.413 -0.470 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.204 5.927 -2.133 1.00 0.00 H new ATOM 864 N VAL A 57 -8.274 3.455 -3.188 1.00 0.00 N ATOM 865 CA VAL A 57 -6.866 3.786 -3.311 1.00 0.00 C ATOM 866 C VAL A 57 -6.480 3.943 -4.775 1.00 0.00 C ATOM 867 O VAL A 57 -5.529 4.649 -5.102 1.00 0.00 O ATOM 868 CB VAL A 57 -5.975 2.720 -2.643 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.065 1.395 -3.380 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.534 3.202 -2.554 1.00 0.00 C ATOM 0 H VAL A 57 -8.473 2.459 -3.097 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.705 4.733 -2.796 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.340 2.560 -1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.427 0.661 -2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.097 1.043 -3.371 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.736 1.529 -4.411 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.922 2.435 -2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.154 3.400 -3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.492 4.117 -1.962 1.00 0.00 H new ATOM 880 N PHE A 58 -7.236 3.284 -5.650 1.00 0.00 N ATOM 881 CA PHE A 58 -6.986 3.344 -7.088 1.00 0.00 C ATOM 882 C PHE A 58 -6.739 4.778 -7.554 1.00 0.00 C ATOM 883 O PHE A 58 -5.703 5.066 -8.147 1.00 0.00 O ATOM 884 CB PHE A 58 -8.161 2.753 -7.872 1.00 0.00 C ATOM 885 CG PHE A 58 -8.262 1.258 -7.819 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.582 0.524 -6.860 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.044 0.589 -8.744 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.684 -0.853 -6.828 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.149 -0.784 -8.719 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.469 -1.505 -7.760 1.00 0.00 C ATOM 0 H PHE A 58 -8.030 2.700 -5.387 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.090 2.754 -7.281 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -9.088 3.180 -7.488 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -8.076 3.061 -8.914 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.968 1.033 -6.132 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.579 1.151 -9.495 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.152 -1.418 -6.077 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.762 -1.294 -9.448 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.550 -2.582 -7.737 1.00 0.00 H new ATOM 900 N PRO A 59 -7.693 5.700 -7.301 1.00 0.00 N ATOM 901 CA PRO A 59 -7.559 7.100 -7.717 1.00 0.00 C ATOM 902 C PRO A 59 -6.294 7.756 -7.175 1.00 0.00 C ATOM 903 O PRO A 59 -5.723 8.641 -7.812 1.00 0.00 O ATOM 904 CB PRO A 59 -8.804 7.779 -7.133 1.00 0.00 C ATOM 905 CG PRO A 59 -9.782 6.676 -6.920 1.00 0.00 C ATOM 906 CD PRO A 59 -8.969 5.455 -6.599 1.00 0.00 C ATOM 0 HA PRO A 59 -7.481 7.187 -8.801 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.573 8.288 -6.197 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.200 8.531 -7.816 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.466 6.914 -6.106 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.390 6.517 -7.811 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.821 5.341 -5.525 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.454 4.545 -6.952 1.00 0.00 H new ATOM 914 N LEU A 60 -5.861 7.326 -5.995 1.00 0.00 N ATOM 915 CA LEU A 60 -4.666 7.887 -5.377 1.00 0.00 C ATOM 916 C LEU A 60 -3.393 7.273 -5.966 1.00 0.00 C ATOM 917 O LEU A 60 -2.485 7.994 -6.378 1.00 0.00 O ATOM 918 CB LEU A 60 -4.707 7.686 -3.853 1.00 0.00 C ATOM 919 CG LEU A 60 -3.371 7.897 -3.125 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.406 9.145 -2.269 1.00 0.00 C ATOM 921 CD2 LEU A 60 -3.021 6.684 -2.274 1.00 0.00 C ATOM 0 H LEU A 60 -6.317 6.594 -5.450 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.648 8.956 -5.590 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.443 8.372 -3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.059 6.675 -3.646 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.598 8.025 -3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.447 9.268 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.600 10.013 -2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.197 9.054 -1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.071 6.856 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.803 6.522 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.938 5.804 -2.912 1.00 0.00 H new ATOM 933 N LEU A 61 -3.315 5.945 -5.976 1.00 0.00 N ATOM 934 CA LEU A 61 -2.127 5.256 -6.487 1.00 0.00 C ATOM 935 C LEU A 61 -1.919 5.455 -7.989 1.00 0.00 C ATOM 936 O LEU A 61 -0.958 4.930 -8.554 1.00 0.00 O ATOM 937 CB LEU A 61 -2.189 3.759 -6.183 1.00 0.00 C ATOM 938 CG LEU A 61 -3.496 3.065 -6.559 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.564 2.821 -8.056 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.641 1.759 -5.793 1.00 0.00 C ATOM 0 H LEU A 61 -4.053 5.326 -5.640 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.278 5.706 -5.971 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.372 3.265 -6.709 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.015 3.615 -5.117 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.324 3.719 -6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.503 2.326 -8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.507 3.774 -8.583 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.730 2.188 -8.360 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.577 1.276 -6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.807 1.101 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.643 1.963 -4.722 1.00 0.00 H new ATOM 952 N GLU A 62 -2.805 6.200 -8.642 1.00 0.00 N ATOM 953 CA GLU A 62 -2.679 6.436 -10.077 1.00 0.00 C ATOM 954 C GLU A 62 -2.158 7.844 -10.357 1.00 0.00 C ATOM 955 O GLU A 62 -1.798 8.169 -11.490 1.00 0.00 O ATOM 956 CB GLU A 62 -4.030 6.239 -10.766 1.00 0.00 C ATOM 957 CG GLU A 62 -5.117 7.163 -10.238 1.00 0.00 C ATOM 958 CD GLU A 62 -6.055 7.648 -11.325 1.00 0.00 C ATOM 959 OE1 GLU A 62 -6.997 6.905 -11.671 1.00 0.00 O ATOM 960 OE2 GLU A 62 -5.850 8.773 -11.826 1.00 0.00 O ATOM 0 H GLU A 62 -3.611 6.647 -8.206 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.963 5.717 -10.475 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.911 6.404 -11.837 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.348 5.205 -10.637 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.693 6.640 -9.474 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.653 8.023 -9.754 1.00 0.00 H new ATOM 967 N SER A 63 -2.115 8.679 -9.322 1.00 0.00 N ATOM 968 CA SER A 63 -1.635 10.048 -9.462 1.00 0.00 C ATOM 969 C SER A 63 -0.341 10.246 -8.678 1.00 0.00 C ATOM 970 O SER A 63 -0.284 9.987 -7.475 1.00 0.00 O ATOM 971 CB SER A 63 -2.706 11.033 -8.993 1.00 0.00 C ATOM 972 OG SER A 63 -2.200 12.356 -8.940 1.00 0.00 O ATOM 0 H SER A 63 -2.407 8.430 -8.377 1.00 0.00 H new ATOM 0 HA SER A 63 -1.426 10.238 -10.515 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.560 10.995 -9.669 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.067 10.739 -8.007 1.00 0.00 H new ATOM 0 HG SER A 63 -2.925 12.991 -9.116 1.00 0.00 H new ATOM 978 N ASP A 64 0.698 10.693 -9.375 1.00 0.00 N ATOM 979 CA ASP A 64 2.006 10.913 -8.763 1.00 0.00 C ATOM 980 C ASP A 64 1.925 11.876 -7.582 1.00 0.00 C ATOM 981 O ASP A 64 2.607 11.691 -6.573 1.00 0.00 O ATOM 982 CB ASP A 64 2.985 11.458 -9.804 1.00 0.00 C ATOM 983 CG ASP A 64 3.555 10.370 -10.691 1.00 0.00 C ATOM 984 OD1 ASP A 64 2.761 9.583 -11.250 1.00 0.00 O ATOM 985 OD2 ASP A 64 4.795 10.302 -10.827 1.00 0.00 O ATOM 0 H ASP A 64 0.660 10.912 -10.371 1.00 0.00 H new ATOM 0 HA ASP A 64 2.360 9.952 -8.389 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.477 12.198 -10.423 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.801 11.973 -9.296 1.00 0.00 H new ATOM 990 N GLU A 65 1.096 12.904 -7.713 1.00 0.00 N ATOM 991 CA GLU A 65 0.939 13.894 -6.651 1.00 0.00 C ATOM 992 C GLU A 65 0.172 13.307 -5.473 1.00 0.00 C ATOM 993 O GLU A 65 0.528 13.525 -4.315 1.00 0.00 O ATOM 994 CB GLU A 65 0.220 15.133 -7.177 1.00 0.00 C ATOM 995 CG GLU A 65 1.156 16.155 -7.803 1.00 0.00 C ATOM 996 CD GLU A 65 0.658 16.659 -9.143 1.00 0.00 C ATOM 997 OE1 GLU A 65 -0.517 17.076 -9.221 1.00 0.00 O ATOM 998 OE2 GLU A 65 1.443 16.635 -10.115 1.00 0.00 O ATOM 0 H GLU A 65 0.524 13.075 -8.540 1.00 0.00 H new ATOM 0 HA GLU A 65 1.933 14.182 -6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.520 14.828 -7.917 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.324 15.603 -6.358 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.274 16.999 -7.123 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.142 15.708 -7.931 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.880 12.556 -5.777 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.691 11.924 -4.743 1.00 0.00 C ATOM 1007 C LEU A 66 -0.837 10.994 -3.894 1.00 0.00 C ATOM 1008 O LEU A 66 -1.069 10.837 -2.695 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.842 11.144 -5.377 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.202 11.837 -5.324 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.681 11.936 -3.886 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.124 13.215 -5.963 1.00 0.00 C ATOM 0 H LEU A 66 -1.191 12.370 -6.730 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.103 12.703 -4.102 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.594 10.944 -6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.924 10.178 -4.878 1.00 0.00 H new ATOM 0 HG LEU A 66 -4.921 11.243 -5.889 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.651 12.432 -3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.773 10.935 -3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.963 12.512 -3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.102 13.694 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.396 13.824 -5.427 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.818 13.116 -7.004 1.00 0.00 H new ATOM 1024 N PHE A 67 0.158 10.386 -4.529 1.00 0.00 N ATOM 1025 CA PHE A 67 1.054 9.478 -3.835 1.00 0.00 C ATOM 1026 C PHE A 67 2.076 10.252 -3.022 1.00 0.00 C ATOM 1027 O PHE A 67 2.257 9.997 -1.837 1.00 0.00 O ATOM 1028 CB PHE A 67 1.779 8.560 -4.818 1.00 0.00 C ATOM 1029 CG PHE A 67 2.184 7.253 -4.204 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.221 6.347 -3.805 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.522 6.931 -4.016 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.578 5.146 -3.234 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.882 5.724 -3.444 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.903 4.832 -3.053 1.00 0.00 C ATOM 0 H PHE A 67 0.362 10.507 -5.521 1.00 0.00 H new ATOM 0 HA PHE A 67 0.448 8.868 -3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.132 8.369 -5.674 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.666 9.069 -5.196 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.176 6.583 -3.942 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.288 7.629 -4.319 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.813 4.448 -2.927 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.925 5.480 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.179 3.889 -2.605 1.00 0.00 H new ATOM 1044 N GLU A 68 2.738 11.203 -3.669 1.00 0.00 N ATOM 1045 CA GLU A 68 3.749 12.020 -3.009 1.00 0.00 C ATOM 1046 C GLU A 68 3.300 12.461 -1.618 1.00 0.00 C ATOM 1047 O GLU A 68 4.040 12.310 -0.651 1.00 0.00 O ATOM 1048 CB GLU A 68 4.079 13.239 -3.868 1.00 0.00 C ATOM 1049 CG GLU A 68 5.195 12.989 -4.869 1.00 0.00 C ATOM 1050 CD GLU A 68 5.205 14.001 -5.998 1.00 0.00 C ATOM 1051 OE1 GLU A 68 5.316 15.211 -5.710 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.105 13.582 -7.170 1.00 0.00 O ATOM 0 H GLU A 68 2.592 11.428 -4.653 1.00 0.00 H new ATOM 0 HA GLU A 68 4.644 11.409 -2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.182 13.549 -4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.363 14.066 -3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.154 13.018 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.087 11.987 -5.285 1.00 0.00 H new ATOM 1059 N GLN A 69 2.088 13.006 -1.527 1.00 0.00 N ATOM 1060 CA GLN A 69 1.542 13.472 -0.250 1.00 0.00 C ATOM 1061 C GLN A 69 1.495 12.345 0.781 1.00 0.00 C ATOM 1062 O GLN A 69 2.138 12.418 1.831 1.00 0.00 O ATOM 1063 CB GLN A 69 0.137 14.045 -0.457 1.00 0.00 C ATOM 1064 CG GLN A 69 0.112 15.556 -0.605 1.00 0.00 C ATOM 1065 CD GLN A 69 -1.291 16.122 -0.540 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -2.266 15.384 -0.396 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.400 17.440 -0.648 1.00 0.00 N ATOM 0 H GLN A 69 1.463 13.137 -2.323 1.00 0.00 H new ATOM 0 HA GLN A 69 2.201 14.252 0.130 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.303 13.594 -1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.490 13.761 0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.718 16.005 0.182 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.568 15.832 -1.556 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.564 18.013 -0.766 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.319 17.880 -0.613 1.00 0.00 H new ATOM 1076 N HIS A 70 0.717 11.313 0.479 1.00 0.00 N ATOM 1077 CA HIS A 70 0.571 10.178 1.384 1.00 0.00 C ATOM 1078 C HIS A 70 1.913 9.478 1.572 1.00 0.00 C ATOM 1079 O HIS A 70 2.363 9.271 2.700 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.475 9.200 0.844 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.855 9.445 1.376 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.241 9.108 2.656 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.947 9.997 0.793 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.507 9.440 2.837 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.958 9.981 1.721 1.00 0.00 N ATOM 0 H HIS A 70 0.178 11.238 -0.384 1.00 0.00 H new ATOM 0 HA HIS A 70 0.233 10.543 2.354 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.496 9.268 -0.244 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.173 8.183 1.094 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.010 10.379 -0.215 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.076 9.294 3.743 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.905 10.331 1.572 1.00 0.00 H new ATOM 1093 N TYR A 71 2.560 9.135 0.466 1.00 0.00 N ATOM 1094 CA TYR A 71 3.862 8.480 0.509 1.00 0.00 C ATOM 1095 C TYR A 71 4.918 9.415 1.112 1.00 0.00 C ATOM 1096 O TYR A 71 6.022 8.980 1.442 1.00 0.00 O ATOM 1097 CB TYR A 71 4.261 8.029 -0.907 1.00 0.00 C ATOM 1098 CG TYR A 71 5.752 7.910 -1.154 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.459 6.784 -0.752 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.448 8.920 -1.807 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.816 6.669 -0.989 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.805 8.811 -2.050 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.483 7.684 -1.639 1.00 0.00 C ATOM 1104 OH TYR A 71 9.832 7.569 -1.882 1.00 0.00 O ATOM 0 H TYR A 71 2.203 9.300 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 71 3.799 7.600 1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.798 7.062 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.846 8.735 -1.626 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.939 5.984 -0.245 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.920 9.805 -2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.351 5.788 -0.666 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.331 9.605 -2.559 1.00 0.00 H new ATOM 0 HH TYR A 71 10.150 8.370 -2.350 1.00 0.00 H new ATOM 1114 N LYS A 72 4.572 10.698 1.267 1.00 0.00 N ATOM 1115 CA LYS A 72 5.495 11.674 1.843 1.00 0.00 C ATOM 1116 C LYS A 72 5.851 11.293 3.272 1.00 0.00 C ATOM 1117 O LYS A 72 6.995 10.952 3.570 1.00 0.00 O ATOM 1118 CB LYS A 72 4.881 13.077 1.838 1.00 0.00 C ATOM 1119 CG LYS A 72 5.915 14.191 1.798 1.00 0.00 C ATOM 1120 CD LYS A 72 5.294 15.514 1.380 1.00 0.00 C ATOM 1121 CE LYS A 72 5.963 16.076 0.136 1.00 0.00 C ATOM 1122 NZ LYS A 72 7.054 17.034 0.475 1.00 0.00 N ATOM 0 H LYS A 72 3.664 11.080 1.002 1.00 0.00 H new ATOM 0 HA LYS A 72 6.397 11.676 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.221 13.173 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.263 13.198 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.374 14.298 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.711 13.925 1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.230 15.374 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.380 16.231 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 72 6.370 15.258 -0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.218 16.578 -0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 7.484 17.394 -0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.662 17.828 1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 7.778 16.549 1.042 1.00 0.00 H new ATOM 1136 N GLU A 73 4.857 11.354 4.153 1.00 0.00 N ATOM 1137 CA GLU A 73 5.060 11.017 5.558 1.00 0.00 C ATOM 1138 C GLU A 73 5.717 9.652 5.689 1.00 0.00 C ATOM 1139 O GLU A 73 6.598 9.448 6.526 1.00 0.00 O ATOM 1140 CB GLU A 73 3.725 11.025 6.302 1.00 0.00 C ATOM 1141 CG GLU A 73 3.028 12.375 6.282 1.00 0.00 C ATOM 1142 CD GLU A 73 3.708 13.389 7.180 1.00 0.00 C ATOM 1143 OE1 GLU A 73 4.909 13.656 6.970 1.00 0.00 O ATOM 1144 OE2 GLU A 73 3.038 13.917 8.092 1.00 0.00 O ATOM 0 H GLU A 73 3.904 11.633 3.919 1.00 0.00 H new ATOM 0 HA GLU A 73 5.717 11.766 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.066 10.278 5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.893 10.727 7.337 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.007 12.755 5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.992 12.251 6.598 1.00 0.00 H new ATOM 1151 N ALA A 74 5.287 8.718 4.850 1.00 0.00 N ATOM 1152 CA ALA A 74 5.836 7.374 4.865 1.00 0.00 C ATOM 1153 C ALA A 74 7.261 7.362 4.329 1.00 0.00 C ATOM 1154 O ALA A 74 8.075 6.528 4.728 1.00 0.00 O ATOM 1155 CB ALA A 74 4.957 6.437 4.057 1.00 0.00 C ATOM 0 H ALA A 74 4.559 8.870 4.151 1.00 0.00 H new ATOM 0 HA ALA A 74 5.861 7.027 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.381 5.433 4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.955 6.417 4.487 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.903 6.787 3.026 1.00 0.00 H new ATOM 1161 N SER A 75 7.566 8.293 3.429 1.00 0.00 N ATOM 1162 CA SER A 75 8.903 8.375 2.860 1.00 0.00 C ATOM 1163 C SER A 75 9.922 8.618 3.969 1.00 0.00 C ATOM 1164 O SER A 75 10.902 7.890 4.098 1.00 0.00 O ATOM 1165 CB SER A 75 8.978 9.492 1.817 1.00 0.00 C ATOM 1166 OG SER A 75 10.217 9.464 1.129 1.00 0.00 O ATOM 0 H SER A 75 6.911 8.994 3.082 1.00 0.00 H new ATOM 0 HA SER A 75 9.132 7.431 2.366 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.160 9.384 1.105 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.851 10.459 2.305 1.00 0.00 H new ATOM 0 HG SER A 75 10.240 10.186 0.467 1.00 0.00 H new ATOM 1172 N ALA A 76 9.676 9.648 4.772 1.00 0.00 N ATOM 1173 CA ALA A 76 10.565 9.985 5.882 1.00 0.00 C ATOM 1174 C ALA A 76 10.882 8.743 6.718 1.00 0.00 C ATOM 1175 O ALA A 76 11.993 8.587 7.224 1.00 0.00 O ATOM 1176 CB ALA A 76 9.937 11.064 6.750 1.00 0.00 C ATOM 0 H ALA A 76 8.869 10.265 4.676 1.00 0.00 H new ATOM 0 HA ALA A 76 11.500 10.367 5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.609 11.306 7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.762 11.957 6.150 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.989 10.704 7.150 1.00 0.00 H new ATOM 1182 N ALA A 77 9.892 7.861 6.842 1.00 0.00 N ATOM 1183 CA ALA A 77 10.051 6.621 7.599 1.00 0.00 C ATOM 1184 C ALA A 77 10.800 5.576 6.776 1.00 0.00 C ATOM 1185 O ALA A 77 11.340 4.610 7.314 1.00 0.00 O ATOM 1186 CB ALA A 77 8.694 6.086 8.023 1.00 0.00 C ATOM 0 H ALA A 77 8.968 7.983 6.427 1.00 0.00 H new ATOM 0 HA ALA A 77 10.638 6.837 8.492 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.827 5.162 8.586 1.00 0.00 H new ATOM 0 HB2 ALA A 77 8.192 6.823 8.649 1.00 0.00 H new ATOM 0 HB3 ALA A 77 8.088 5.888 7.139 1.00 0.00 H new ATOM 1192 N TYR A 78 10.844 5.800 5.468 1.00 0.00 N ATOM 1193 CA TYR A 78 11.541 4.915 4.548 1.00 0.00 C ATOM 1194 C TYR A 78 13.015 4.842 4.927 1.00 0.00 C ATOM 1195 O TYR A 78 13.580 3.762 5.084 1.00 0.00 O ATOM 1196 CB TYR A 78 11.392 5.453 3.118 1.00 0.00 C ATOM 1197 CG TYR A 78 11.702 4.459 2.016 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.653 3.461 2.184 1.00 0.00 C ATOM 1199 CD2 TYR A 78 11.039 4.532 0.796 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.933 2.566 1.172 1.00 0.00 C ATOM 1201 CE2 TYR A 78 11.313 3.637 -0.223 1.00 0.00 C ATOM 1202 CZ TYR A 78 12.262 2.658 -0.030 1.00 0.00 C ATOM 1203 OH TYR A 78 12.542 1.765 -1.038 1.00 0.00 O ATOM 0 H TYR A 78 10.398 6.599 5.018 1.00 0.00 H new ATOM 0 HA TYR A 78 11.112 3.915 4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.370 5.810 2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 78 12.048 6.316 3.002 1.00 0.00 H new ATOM 0 HD1 TYR A 78 13.182 3.384 3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.297 5.301 0.641 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.675 1.796 1.320 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.786 3.706 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 78 11.983 1.966 -1.817 1.00 0.00 H new ATOM 1213 N GLU A 79 13.624 6.012 5.073 1.00 0.00 N ATOM 1214 CA GLU A 79 15.035 6.115 5.426 1.00 0.00 C ATOM 1215 C GLU A 79 15.311 5.593 6.834 1.00 0.00 C ATOM 1216 O GLU A 79 16.236 4.809 7.043 1.00 0.00 O ATOM 1217 CB GLU A 79 15.492 7.573 5.321 1.00 0.00 C ATOM 1218 CG GLU A 79 15.864 8.006 3.911 1.00 0.00 C ATOM 1219 CD GLU A 79 17.185 7.424 3.446 1.00 0.00 C ATOM 1220 OE1 GLU A 79 17.221 6.219 3.121 1.00 0.00 O ATOM 1221 OE2 GLU A 79 18.182 8.175 3.404 1.00 0.00 O ATOM 0 H GLU A 79 13.158 6.911 4.951 1.00 0.00 H new ATOM 0 HA GLU A 79 15.595 5.496 4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.696 8.220 5.690 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.352 7.721 5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 79 15.076 7.701 3.223 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.918 9.094 3.872 1.00 0.00 H new ATOM 1228 N SER A 80 14.521 6.044 7.801 1.00 0.00 N ATOM 1229 CA SER A 80 14.704 5.634 9.184 1.00 0.00 C ATOM 1230 C SER A 80 14.607 4.119 9.337 1.00 0.00 C ATOM 1231 O SER A 80 15.479 3.495 9.938 1.00 0.00 O ATOM 1232 CB SER A 80 13.677 6.320 10.088 1.00 0.00 C ATOM 1233 OG SER A 80 13.651 5.726 11.374 1.00 0.00 O ATOM 0 H SER A 80 13.749 6.693 7.651 1.00 0.00 H new ATOM 0 HA SER A 80 15.705 5.940 9.487 1.00 0.00 H new ATOM 0 HB2 SER A 80 13.918 7.379 10.178 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.688 6.255 9.634 1.00 0.00 H new ATOM 0 HG SER A 80 12.988 6.183 11.932 1.00 0.00 H new ATOM 1239 N PHE A 81 13.546 3.532 8.794 1.00 0.00 N ATOM 1240 CA PHE A 81 13.347 2.089 8.882 1.00 0.00 C ATOM 1241 C PHE A 81 14.411 1.336 8.089 1.00 0.00 C ATOM 1242 O PHE A 81 15.062 0.432 8.612 1.00 0.00 O ATOM 1243 CB PHE A 81 11.955 1.706 8.375 1.00 0.00 C ATOM 1244 CG PHE A 81 10.958 1.478 9.473 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.230 2.533 9.999 1.00 0.00 C ATOM 1246 CD2 PHE A 81 10.746 0.206 9.976 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.309 2.324 11.008 1.00 0.00 C ATOM 1248 CE2 PHE A 81 9.825 -0.011 10.984 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.106 1.050 11.501 1.00 0.00 C ATOM 0 H PHE A 81 12.813 4.031 8.290 1.00 0.00 H new ATOM 0 HA PHE A 81 13.434 1.807 9.931 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.587 2.495 7.719 1.00 0.00 H new ATOM 0 HB3 PHE A 81 12.033 0.801 7.773 1.00 0.00 H new ATOM 0 HD1 PHE A 81 10.384 3.531 9.616 1.00 0.00 H new ATOM 0 HD2 PHE A 81 11.306 -0.626 9.577 1.00 0.00 H new ATOM 0 HE1 PHE A 81 8.749 3.155 11.410 1.00 0.00 H new ATOM 0 HE2 PHE A 81 9.668 -1.008 11.367 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.387 0.883 12.289 1.00 0.00 H new ATOM 1259 N LYS A 82 14.580 1.710 6.825 1.00 0.00 N ATOM 1260 CA LYS A 82 15.564 1.062 5.964 1.00 0.00 C ATOM 1261 C LYS A 82 16.956 1.117 6.579 1.00 0.00 C ATOM 1262 O LYS A 82 17.713 0.148 6.520 1.00 0.00 O ATOM 1263 CB LYS A 82 15.581 1.717 4.588 1.00 0.00 C ATOM 1264 CG LYS A 82 14.574 1.110 3.631 1.00 0.00 C ATOM 1265 CD LYS A 82 14.915 -0.336 3.312 1.00 0.00 C ATOM 1266 CE LYS A 82 16.038 -0.427 2.293 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.379 -0.429 2.941 1.00 0.00 N ATOM 0 H LYS A 82 14.050 2.456 6.375 1.00 0.00 H new ATOM 0 HA LYS A 82 15.276 0.016 5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.375 2.782 4.696 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.580 1.627 4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 82 13.577 1.162 4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.549 1.691 2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.208 -0.853 4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 82 14.031 -0.844 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.919 -1.335 1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 82 15.970 0.413 1.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 17.929 0.386 2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.266 -0.367 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.880 -1.308 2.700 1.00 0.00 H new