USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=17 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 78 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 82 LYS NZ :NH3+ 140:sc= -0.0963 (180deg=-0.743!) USER MOD Set 2.1: A 36 THR OG1 : rot 150:sc= -0.143 USER MOD Set 2.2: A 38 ASN : amide:sc= 0.0782 X(o=-0.065,f=0.068) 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= -0.0473 X(o=-0.047,f=-0.088) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.156 USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0398) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc=-0.00202 (180deg=-0.122) USER MOD Single : A 33 SER OG : rot -30:sc= 1.09 USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0528) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0.00438 (180deg=0.00333) USER MOD Single : A 46 THR OG1 : rot 110:sc= -1.78! USER MOD Single : A 48 MET CE :methyl 154:sc= -0.641 (180deg=-1.29) USER MOD Single : A 55 GLN : amide:sc= -0.252 K(o=-0.25,f=-2.5!) USER MOD Single : A 63 SER OG : rot 80:sc= 0.654 USER MOD Single : A 69 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.6!) USER MOD Single : A 70 HIS :FLIP no HD1:sc= -1.32 F(o=-2.6,f=-1.3) USER MOD Single : A 71 TYR OH : rot 30:sc= -0.355 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -77:sc= 0.585 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.188 -6.788 -10.074 1.00 0.00 N ATOM 292 CA GLN A 20 -9.144 -5.332 -10.172 1.00 0.00 C ATOM 293 C GLN A 20 -8.696 -4.718 -8.850 1.00 0.00 C ATOM 294 O GLN A 20 -7.909 -3.771 -8.824 1.00 0.00 O ATOM 295 CB GLN A 20 -10.519 -4.781 -10.561 1.00 0.00 C ATOM 296 CG GLN A 20 -10.852 -4.945 -12.035 1.00 0.00 C ATOM 297 CD GLN A 20 -11.590 -3.748 -12.603 1.00 0.00 C ATOM 298 OE1 GLN A 20 -11.109 -3.086 -13.522 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.767 -3.463 -12.055 1.00 0.00 N ATOM 0 HA GLN A 20 -8.423 -5.065 -10.945 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.283 -5.284 -9.968 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.562 -3.723 -10.304 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.931 -5.099 -12.597 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.461 -5.839 -12.169 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.128 -4.039 -11.295 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.309 -2.669 -12.395 1.00 0.00 H new ATOM 308 N ARG A 21 -9.206 -5.269 -7.754 1.00 0.00 N ATOM 309 CA ARG A 21 -8.873 -4.793 -6.415 1.00 0.00 C ATOM 310 C ARG A 21 -7.365 -4.770 -6.190 1.00 0.00 C ATOM 311 O ARG A 21 -6.785 -3.724 -5.901 1.00 0.00 O ATOM 312 CB ARG A 21 -9.539 -5.679 -5.371 1.00 0.00 C ATOM 313 CG ARG A 21 -11.049 -5.738 -5.518 1.00 0.00 C ATOM 314 CD ARG A 21 -11.732 -6.074 -4.202 1.00 0.00 C ATOM 315 NE ARG A 21 -12.384 -7.381 -4.252 1.00 0.00 N ATOM 316 CZ ARG A 21 -11.862 -8.498 -3.746 1.00 0.00 C ATOM 317 NH1 ARG A 21 -10.681 -8.477 -3.138 1.00 0.00 N ATOM 318 NH2 ARG A 21 -12.524 -9.641 -3.852 1.00 0.00 N ATOM 0 H ARG A 21 -9.858 -6.053 -7.767 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.243 -3.772 -6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.133 -6.688 -5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.291 -5.309 -4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.416 -4.779 -5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.312 -6.486 -6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.997 -6.064 -3.397 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.471 -5.307 -3.969 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.297 -7.442 -4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.166 -7.601 -3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.290 -9.337 -2.754 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.430 -9.664 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.127 -10.498 -3.466 1.00 0.00 H new ATOM 332 N GLN A 22 -6.739 -5.934 -6.318 1.00 0.00 N ATOM 333 CA GLN A 22 -5.300 -6.054 -6.120 1.00 0.00 C ATOM 334 C GLN A 22 -4.520 -5.489 -7.306 1.00 0.00 C ATOM 335 O GLN A 22 -3.308 -5.297 -7.218 1.00 0.00 O ATOM 336 CB GLN A 22 -4.914 -7.516 -5.891 1.00 0.00 C ATOM 337 CG GLN A 22 -3.639 -7.687 -5.083 1.00 0.00 C ATOM 338 CD GLN A 22 -3.378 -9.130 -4.694 1.00 0.00 C ATOM 339 OE1 GLN A 22 -3.680 -9.548 -3.576 1.00 0.00 O ATOM 340 NE2 GLN A 22 -2.814 -9.899 -5.618 1.00 0.00 N ATOM 0 H GLN A 22 -7.206 -6.809 -6.558 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.040 -5.470 -5.237 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.731 -8.023 -5.377 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.791 -8.007 -6.857 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.795 -7.313 -5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.701 -7.078 -4.181 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.580 -9.510 -6.532 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.614 -10.878 -5.414 1.00 0.00 H new ATOM 349 N ALA A 23 -5.209 -5.220 -8.411 1.00 0.00 N ATOM 350 CA ALA A 23 -4.551 -4.673 -9.595 1.00 0.00 C ATOM 351 C ALA A 23 -3.981 -3.288 -9.306 1.00 0.00 C ATOM 352 O ALA A 23 -2.767 -3.113 -9.192 1.00 0.00 O ATOM 353 CB ALA A 23 -5.514 -4.612 -10.774 1.00 0.00 C ATOM 0 H ALA A 23 -6.213 -5.370 -8.512 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.729 -5.339 -9.857 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.000 -4.201 -11.643 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.871 -5.616 -11.005 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.361 -3.975 -10.519 1.00 0.00 H new ATOM 359 N LEU A 24 -4.869 -2.309 -9.183 1.00 0.00 N ATOM 360 CA LEU A 24 -4.463 -0.940 -8.903 1.00 0.00 C ATOM 361 C LEU A 24 -3.761 -0.857 -7.548 1.00 0.00 C ATOM 362 O LEU A 24 -2.840 -0.063 -7.359 1.00 0.00 O ATOM 363 CB LEU A 24 -5.683 -0.020 -8.942 1.00 0.00 C ATOM 364 CG LEU A 24 -6.010 0.577 -10.313 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.877 1.462 -10.811 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.304 -0.535 -11.306 1.00 0.00 C ATOM 0 H LEU A 24 -5.877 -2.440 -9.273 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.757 -0.615 -9.667 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.550 -0.579 -8.592 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.524 0.796 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.897 1.203 -10.214 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.138 1.872 -11.787 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.716 2.278 -10.106 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.965 0.871 -10.897 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.536 -0.102 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.432 -1.183 -11.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.155 -1.119 -10.957 1.00 0.00 H new ATOM 378 N GLY A 25 -4.186 -1.691 -6.605 1.00 0.00 N ATOM 379 CA GLY A 25 -3.561 -1.686 -5.297 1.00 0.00 C ATOM 380 C GLY A 25 -2.086 -2.029 -5.397 1.00 0.00 C ATOM 381 O GLY A 25 -1.244 -1.431 -4.719 1.00 0.00 O ATOM 0 H GLY A 25 -4.944 -2.363 -6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.679 -0.705 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.062 -2.404 -4.648 1.00 0.00 H new ATOM 385 N GLU A 26 -1.765 -2.978 -6.275 1.00 0.00 N ATOM 386 CA GLU A 26 -0.379 -3.372 -6.488 1.00 0.00 C ATOM 387 C GLU A 26 0.441 -2.154 -6.891 1.00 0.00 C ATOM 388 O GLU A 26 1.637 -2.076 -6.612 1.00 0.00 O ATOM 389 CB GLU A 26 -0.280 -4.455 -7.566 1.00 0.00 C ATOM 390 CG GLU A 26 0.726 -5.546 -7.238 1.00 0.00 C ATOM 391 CD GLU A 26 1.485 -6.024 -8.460 1.00 0.00 C ATOM 392 OE1 GLU A 26 1.759 -5.194 -9.351 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.803 -7.231 -8.525 1.00 0.00 O ATOM 0 H GLU A 26 -2.443 -3.484 -6.845 1.00 0.00 H new ATOM 0 HA GLU A 26 0.015 -3.783 -5.558 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.262 -4.907 -7.707 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.004 -3.990 -8.513 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.434 -5.172 -6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.206 -6.390 -6.784 1.00 0.00 H new ATOM 400 N GLN A 27 -0.222 -1.192 -7.534 1.00 0.00 N ATOM 401 CA GLN A 27 0.441 0.034 -7.953 1.00 0.00 C ATOM 402 C GLN A 27 0.998 0.761 -6.737 1.00 0.00 C ATOM 403 O GLN A 27 2.058 1.385 -6.799 1.00 0.00 O ATOM 404 CB GLN A 27 -0.524 0.942 -8.715 1.00 0.00 C ATOM 405 CG GLN A 27 -0.329 0.908 -10.219 1.00 0.00 C ATOM 406 CD GLN A 27 0.284 2.185 -10.755 1.00 0.00 C ATOM 407 OE1 GLN A 27 1.252 2.703 -10.199 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.281 2.700 -11.839 1.00 0.00 N ATOM 0 H GLN A 27 -1.212 -1.241 -7.773 1.00 0.00 H new ATOM 0 HA GLN A 27 1.261 -0.227 -8.622 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.547 0.647 -8.483 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.400 1.966 -8.364 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.311 0.065 -10.480 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.291 0.740 -10.703 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.082 2.235 -12.266 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.086 3.561 -12.245 1.00 0.00 H new ATOM 417 N LEU A 28 0.275 0.663 -5.623 1.00 0.00 N ATOM 418 CA LEU A 28 0.695 1.297 -4.377 1.00 0.00 C ATOM 419 C LEU A 28 2.061 0.771 -3.940 1.00 0.00 C ATOM 420 O LEU A 28 2.872 1.506 -3.376 1.00 0.00 O ATOM 421 CB LEU A 28 -0.341 1.044 -3.271 1.00 0.00 C ATOM 422 CG LEU A 28 -0.487 2.171 -2.237 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.230 3.353 -2.835 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.203 1.671 -0.988 1.00 0.00 C ATOM 0 H LEU A 28 -0.604 0.150 -5.559 1.00 0.00 H new ATOM 0 HA LEU A 28 0.772 2.370 -4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.311 0.873 -3.737 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.073 0.126 -2.748 1.00 0.00 H new ATOM 0 HG LEU A 28 0.512 2.499 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.323 4.140 -2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.678 3.733 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.223 3.035 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.295 2.486 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.196 1.311 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.631 0.857 -0.542 1.00 0.00 H new ATOM 436 N TYR A 29 2.304 -0.512 -4.196 1.00 0.00 N ATOM 437 CA TYR A 29 3.568 -1.147 -3.820 1.00 0.00 C ATOM 438 C TYR A 29 4.699 -0.820 -4.802 1.00 0.00 C ATOM 439 O TYR A 29 5.801 -0.457 -4.390 1.00 0.00 O ATOM 440 CB TYR A 29 3.382 -2.665 -3.726 1.00 0.00 C ATOM 441 CG TYR A 29 4.649 -3.419 -3.387 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.329 -3.181 -2.200 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.163 -4.371 -4.258 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.486 -3.872 -1.888 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.319 -5.066 -3.954 1.00 0.00 C ATOM 446 CZ TYR A 29 6.976 -4.813 -2.769 1.00 0.00 C ATOM 447 OH TYR A 29 8.125 -5.504 -2.462 1.00 0.00 O ATOM 0 H TYR A 29 1.643 -1.134 -4.662 1.00 0.00 H new ATOM 0 HA TYR A 29 3.856 -0.747 -2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.628 -2.882 -2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.995 -3.033 -4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.948 -2.444 -1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.651 -4.572 -5.188 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.002 -3.676 -0.960 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.705 -5.804 -4.642 1.00 0.00 H new ATOM 0 HH TYR A 29 8.334 -6.130 -3.187 1.00 0.00 H new ATOM 457 N LYS A 30 4.434 -0.967 -6.097 1.00 0.00 N ATOM 458 CA LYS A 30 5.448 -0.700 -7.121 1.00 0.00 C ATOM 459 C LYS A 30 5.870 0.769 -7.131 1.00 0.00 C ATOM 460 O LYS A 30 7.041 1.084 -7.347 1.00 0.00 O ATOM 461 CB LYS A 30 4.922 -1.090 -8.501 1.00 0.00 C ATOM 462 CG LYS A 30 3.575 -0.472 -8.822 1.00 0.00 C ATOM 463 CD LYS A 30 3.215 -0.633 -10.289 1.00 0.00 C ATOM 464 CE LYS A 30 4.022 0.309 -11.168 1.00 0.00 C ATOM 465 NZ LYS A 30 3.243 0.763 -12.354 1.00 0.00 N ATOM 0 H LYS A 30 3.531 -1.268 -6.464 1.00 0.00 H new ATOM 0 HA LYS A 30 6.323 -1.303 -6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.644 -0.785 -9.258 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.840 -2.175 -8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.806 -0.937 -8.206 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.591 0.587 -8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.394 -1.663 -10.598 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.151 -0.439 -10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.332 1.175 -10.584 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.931 -0.193 -11.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.885 1.202 -13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.770 -0.053 -12.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.529 1.457 -12.055 1.00 0.00 H new ATOM 479 N LYS A 31 4.914 1.662 -6.906 1.00 0.00 N ATOM 480 CA LYS A 31 5.192 3.094 -6.902 1.00 0.00 C ATOM 481 C LYS A 31 6.193 3.450 -5.807 1.00 0.00 C ATOM 482 O LYS A 31 7.086 4.274 -6.012 1.00 0.00 O ATOM 483 CB LYS A 31 3.895 3.874 -6.705 1.00 0.00 C ATOM 484 CG LYS A 31 4.007 5.344 -7.066 1.00 0.00 C ATOM 485 CD LYS A 31 3.953 5.556 -8.570 1.00 0.00 C ATOM 486 CE LYS A 31 2.527 5.764 -9.055 1.00 0.00 C ATOM 487 NZ LYS A 31 1.997 7.101 -8.668 1.00 0.00 N ATOM 0 H LYS A 31 3.940 1.421 -6.724 1.00 0.00 H new ATOM 0 HA LYS A 31 5.630 3.364 -7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.112 3.419 -7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.584 3.787 -5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.198 5.899 -6.590 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.942 5.745 -6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.559 6.421 -8.838 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.388 4.694 -9.075 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.494 5.661 -10.140 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.886 4.986 -8.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.159 7.322 -9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.733 7.092 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.728 7.824 -8.828 1.00 0.00 H new ATOM 501 N VAL A 32 6.047 2.814 -4.652 1.00 0.00 N ATOM 502 CA VAL A 32 6.947 3.051 -3.531 1.00 0.00 C ATOM 503 C VAL A 32 8.256 2.298 -3.732 1.00 0.00 C ATOM 504 O VAL A 32 9.337 2.849 -3.525 1.00 0.00 O ATOM 505 CB VAL A 32 6.313 2.632 -2.190 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.129 3.524 -1.854 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.893 1.173 -2.215 1.00 0.00 C ATOM 0 H VAL A 32 5.314 2.130 -4.467 1.00 0.00 H new ATOM 0 HA VAL A 32 7.143 4.123 -3.495 1.00 0.00 H new ATOM 0 HB VAL A 32 7.067 2.752 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.696 3.211 -0.904 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.463 4.559 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.378 3.443 -2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.449 0.906 -1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.162 1.018 -3.009 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.766 0.546 -2.398 1.00 0.00 H new ATOM 517 N SER A 33 8.154 1.040 -4.159 1.00 0.00 N ATOM 518 CA SER A 33 9.333 0.219 -4.412 1.00 0.00 C ATOM 519 C SER A 33 10.012 0.626 -5.721 1.00 0.00 C ATOM 520 O SER A 33 10.915 -0.061 -6.198 1.00 0.00 O ATOM 521 CB SER A 33 8.947 -1.261 -4.466 1.00 0.00 C ATOM 522 OG SER A 33 9.891 -2.061 -3.771 1.00 0.00 O ATOM 0 H SER A 33 7.267 0.569 -4.336 1.00 0.00 H new ATOM 0 HA SER A 33 10.036 0.377 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.958 -1.398 -4.029 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.885 -1.586 -5.505 1.00 0.00 H new ATOM 0 HG SER A 33 10.775 -1.640 -3.819 1.00 0.00 H new ATOM 528 N ALA A 34 9.573 1.745 -6.297 1.00 0.00 N ATOM 529 CA ALA A 34 10.135 2.240 -7.546 1.00 0.00 C ATOM 530 C ALA A 34 11.602 2.638 -7.387 1.00 0.00 C ATOM 531 O ALA A 34 12.274 2.952 -8.369 1.00 0.00 O ATOM 532 CB ALA A 34 9.319 3.420 -8.051 1.00 0.00 C ATOM 0 H ALA A 34 8.827 2.325 -5.914 1.00 0.00 H new ATOM 0 HA ALA A 34 10.092 1.432 -8.276 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.746 3.784 -8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.290 3.104 -8.221 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.336 4.218 -7.309 1.00 0.00 H new ATOM 538 N LYS A 35 12.098 2.633 -6.149 1.00 0.00 N ATOM 539 CA LYS A 35 13.485 3.005 -5.885 1.00 0.00 C ATOM 540 C LYS A 35 14.355 1.778 -5.601 1.00 0.00 C ATOM 541 O LYS A 35 15.583 1.868 -5.605 1.00 0.00 O ATOM 542 CB LYS A 35 13.554 3.971 -4.701 1.00 0.00 C ATOM 543 CG LYS A 35 13.082 5.377 -5.033 1.00 0.00 C ATOM 544 CD LYS A 35 12.295 5.988 -3.884 1.00 0.00 C ATOM 545 CE LYS A 35 12.499 7.493 -3.798 1.00 0.00 C ATOM 546 NZ LYS A 35 12.137 8.181 -5.070 1.00 0.00 N ATOM 0 H LYS A 35 11.563 2.377 -5.319 1.00 0.00 H new ATOM 0 HA LYS A 35 13.872 3.493 -6.780 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.948 3.577 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.582 4.018 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.942 6.006 -5.261 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.460 5.351 -5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.235 5.772 -4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.602 5.525 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.895 7.894 -2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.541 7.704 -3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.144 9.210 -4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.827 7.932 -5.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.187 7.881 -5.369 1.00 0.00 H new ATOM 560 N THR A 36 13.718 0.633 -5.361 1.00 0.00 N ATOM 561 CA THR A 36 14.445 -0.603 -5.083 1.00 0.00 C ATOM 562 C THR A 36 13.479 -1.762 -4.845 1.00 0.00 C ATOM 563 O THR A 36 12.291 -1.551 -4.599 1.00 0.00 O ATOM 564 CB THR A 36 15.366 -0.425 -3.873 1.00 0.00 C ATOM 565 OG1 THR A 36 15.975 -1.655 -3.519 1.00 0.00 O ATOM 566 CG2 THR A 36 14.655 0.107 -2.648 1.00 0.00 C ATOM 0 H THR A 36 12.703 0.536 -5.354 1.00 0.00 H new ATOM 0 HA THR A 36 15.055 -0.838 -5.955 1.00 0.00 H new ATOM 0 HB THR A 36 16.110 0.308 -4.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.854 -1.482 -3.121 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.367 0.208 -1.829 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.221 1.081 -2.874 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.864 -0.584 -2.357 1.00 0.00 H new ATOM 574 N SER A 37 13.996 -2.985 -4.927 1.00 0.00 N ATOM 575 CA SER A 37 13.179 -4.180 -4.729 1.00 0.00 C ATOM 576 C SER A 37 13.213 -4.640 -3.272 1.00 0.00 C ATOM 577 O SER A 37 13.225 -5.838 -2.991 1.00 0.00 O ATOM 578 CB SER A 37 13.668 -5.308 -5.640 1.00 0.00 C ATOM 579 OG SER A 37 12.584 -6.091 -6.111 1.00 0.00 O ATOM 0 H SER A 37 14.977 -3.175 -5.129 1.00 0.00 H new ATOM 0 HA SER A 37 12.149 -3.928 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.211 -4.887 -6.486 1.00 0.00 H new ATOM 0 HB3 SER A 37 14.368 -5.941 -5.096 1.00 0.00 H new ATOM 0 HG SER A 37 12.923 -6.804 -6.692 1.00 0.00 H new ATOM 585 N ASN A 38 13.209 -3.683 -2.351 1.00 0.00 N ATOM 586 CA ASN A 38 13.219 -4.000 -0.928 1.00 0.00 C ATOM 587 C ASN A 38 11.823 -4.395 -0.452 1.00 0.00 C ATOM 588 O ASN A 38 10.951 -3.543 -0.275 1.00 0.00 O ATOM 589 CB ASN A 38 13.751 -2.826 -0.110 1.00 0.00 C ATOM 590 CG ASN A 38 15.198 -3.022 0.298 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.490 -3.687 1.293 1.00 0.00 O ATOM 592 ND2 ASN A 38 16.117 -2.446 -0.469 1.00 0.00 N ATOM 0 H ASN A 38 13.199 -2.685 -2.563 1.00 0.00 H new ATOM 0 HA ASN A 38 13.887 -4.848 -0.778 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.660 -1.909 -0.692 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.138 -2.699 0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 38 17.106 -2.546 -0.242 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.833 -1.903 -1.285 1.00 0.00 H new ATOM 599 N GLU A 39 11.619 -5.692 -0.257 1.00 0.00 N ATOM 600 CA GLU A 39 10.329 -6.217 0.189 1.00 0.00 C ATOM 601 C GLU A 39 9.893 -5.612 1.521 1.00 0.00 C ATOM 602 O GLU A 39 8.701 -5.438 1.774 1.00 0.00 O ATOM 603 CB GLU A 39 10.394 -7.741 0.326 1.00 0.00 C ATOM 604 CG GLU A 39 11.717 -8.260 0.873 1.00 0.00 C ATOM 605 CD GLU A 39 11.552 -9.533 1.681 1.00 0.00 C ATOM 606 OE1 GLU A 39 10.485 -9.704 2.307 1.00 0.00 O ATOM 607 OE2 GLU A 39 12.490 -10.358 1.687 1.00 0.00 O ATOM 0 H GLU A 39 12.334 -6.406 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 39 9.594 -5.941 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.588 -8.071 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.215 -8.191 -0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.401 -8.445 0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.174 -7.493 1.499 1.00 0.00 H new ATOM 614 N GLU A 40 10.863 -5.304 2.370 1.00 0.00 N ATOM 615 CA GLU A 40 10.581 -4.729 3.685 1.00 0.00 C ATOM 616 C GLU A 40 10.391 -3.215 3.613 1.00 0.00 C ATOM 617 O GLU A 40 9.798 -2.612 4.508 1.00 0.00 O ATOM 618 CB GLU A 40 11.713 -5.061 4.659 1.00 0.00 C ATOM 619 CG GLU A 40 11.228 -5.623 5.985 1.00 0.00 C ATOM 620 CD GLU A 40 10.514 -4.587 6.831 1.00 0.00 C ATOM 621 OE1 GLU A 40 11.199 -3.837 7.556 1.00 0.00 O ATOM 622 OE2 GLU A 40 9.267 -4.526 6.769 1.00 0.00 O ATOM 0 H GLU A 40 11.855 -5.441 2.175 1.00 0.00 H new ATOM 0 HA GLU A 40 9.649 -5.168 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.384 -5.782 4.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.296 -4.159 4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.555 -6.459 5.797 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.078 -6.017 6.541 1.00 0.00 H new ATOM 629 N ALA A 41 10.899 -2.607 2.548 1.00 0.00 N ATOM 630 CA ALA A 41 10.789 -1.165 2.357 1.00 0.00 C ATOM 631 C ALA A 41 9.419 -0.772 1.829 1.00 0.00 C ATOM 632 O ALA A 41 8.615 -0.161 2.535 1.00 0.00 O ATOM 633 CB ALA A 41 11.859 -0.687 1.402 1.00 0.00 C ATOM 0 H ALA A 41 11.394 -3.092 1.800 1.00 0.00 H new ATOM 0 HA ALA A 41 10.924 -0.691 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.769 0.391 1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.842 -0.920 1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.738 -1.186 0.441 1.00 0.00 H new ATOM 639 N ALA A 42 9.173 -1.116 0.573 1.00 0.00 N ATOM 640 CA ALA A 42 7.917 -0.797 -0.083 1.00 0.00 C ATOM 641 C ALA A 42 6.729 -1.364 0.679 1.00 0.00 C ATOM 642 O ALA A 42 5.703 -0.701 0.816 1.00 0.00 O ATOM 643 CB ALA A 42 7.942 -1.307 -1.511 1.00 0.00 C ATOM 0 H ALA A 42 9.835 -1.621 -0.016 1.00 0.00 H new ATOM 0 HA ALA A 42 7.800 0.287 -0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.998 -1.066 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.762 -0.834 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.084 -2.388 -1.509 1.00 0.00 H new ATOM 649 N GLY A 43 6.871 -2.580 1.195 1.00 0.00 N ATOM 650 CA GLY A 43 5.791 -3.178 1.953 1.00 0.00 C ATOM 651 C GLY A 43 5.548 -2.435 3.252 1.00 0.00 C ATOM 652 O GLY A 43 4.440 -2.446 3.787 1.00 0.00 O ATOM 0 H GLY A 43 7.707 -3.157 1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.880 -3.175 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.029 -4.220 2.167 1.00 0.00 H new ATOM 656 N LYS A 44 6.594 -1.783 3.753 1.00 0.00 N ATOM 657 CA LYS A 44 6.503 -1.020 4.993 1.00 0.00 C ATOM 658 C LYS A 44 5.719 0.273 4.787 1.00 0.00 C ATOM 659 O LYS A 44 4.637 0.452 5.348 1.00 0.00 O ATOM 660 CB LYS A 44 7.902 -0.704 5.530 1.00 0.00 C ATOM 661 CG LYS A 44 8.344 -1.631 6.653 1.00 0.00 C ATOM 662 CD LYS A 44 7.667 -1.276 7.970 1.00 0.00 C ATOM 663 CE LYS A 44 7.041 -2.495 8.631 1.00 0.00 C ATOM 664 NZ LYS A 44 6.298 -2.133 9.871 1.00 0.00 N ATOM 0 H LYS A 44 7.516 -1.768 3.317 1.00 0.00 H new ATOM 0 HA LYS A 44 5.971 -1.630 5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.620 -0.769 4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.921 0.325 5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.109 -2.662 6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.426 -1.571 6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.398 -0.831 8.646 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.898 -0.524 7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.362 -2.980 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.820 -3.218 8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.973 -2.999 10.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.925 -1.602 10.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.477 -1.544 9.624 1.00 0.00 H new ATOM 678 N ILE A 45 6.274 1.179 3.984 1.00 0.00 N ATOM 679 CA ILE A 45 5.618 2.453 3.724 1.00 0.00 C ATOM 680 C ILE A 45 4.270 2.251 3.043 1.00 0.00 C ATOM 681 O ILE A 45 3.313 2.969 3.330 1.00 0.00 O ATOM 682 CB ILE A 45 6.500 3.398 2.889 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.774 2.833 1.499 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.810 3.669 3.612 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.664 3.733 0.669 1.00 0.00 C ATOM 0 H ILE A 45 7.167 1.054 3.508 1.00 0.00 H new ATOM 0 HA ILE A 45 5.452 2.923 4.693 1.00 0.00 H new ATOM 0 HB ILE A 45 5.956 4.335 2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.243 1.854 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.828 2.684 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.425 4.339 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.604 4.133 4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.341 2.730 3.767 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.826 3.282 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.186 4.705 0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.622 3.861 1.172 1.00 0.00 H new ATOM 697 N THR A 46 4.179 1.249 2.173 1.00 0.00 N ATOM 698 CA THR A 46 2.914 0.953 1.506 1.00 0.00 C ATOM 699 C THR A 46 1.839 0.736 2.564 1.00 0.00 C ATOM 700 O THR A 46 0.675 1.088 2.372 1.00 0.00 O ATOM 701 CB THR A 46 3.026 -0.291 0.614 1.00 0.00 C ATOM 702 OG1 THR A 46 3.808 -0.018 -0.532 1.00 0.00 O ATOM 703 CG2 THR A 46 1.686 -0.810 0.129 1.00 0.00 C ATOM 0 H THR A 46 4.953 0.636 1.916 1.00 0.00 H new ATOM 0 HA THR A 46 2.652 1.795 0.866 1.00 0.00 H new ATOM 0 HB THR A 46 3.489 -1.050 1.244 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.660 -0.498 -0.468 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.841 -1.690 -0.496 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.068 -1.078 0.986 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.185 -0.036 -0.452 1.00 0.00 H new ATOM 711 N GLY A 47 2.257 0.172 3.697 1.00 0.00 N ATOM 712 CA GLY A 47 1.340 -0.068 4.789 1.00 0.00 C ATOM 713 C GLY A 47 0.767 1.229 5.316 1.00 0.00 C ATOM 714 O GLY A 47 -0.378 1.276 5.767 1.00 0.00 O ATOM 0 H GLY A 47 3.218 -0.122 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.531 -0.716 4.452 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.856 -0.594 5.592 1.00 0.00 H new ATOM 718 N MET A 48 1.564 2.294 5.239 1.00 0.00 N ATOM 719 CA MET A 48 1.124 3.607 5.691 1.00 0.00 C ATOM 720 C MET A 48 0.079 4.153 4.726 1.00 0.00 C ATOM 721 O MET A 48 -1.002 4.573 5.141 1.00 0.00 O ATOM 722 CB MET A 48 2.313 4.562 5.808 1.00 0.00 C ATOM 723 CG MET A 48 3.172 4.296 7.035 1.00 0.00 C ATOM 724 SD MET A 48 4.928 4.569 6.733 1.00 0.00 S ATOM 725 CE MET A 48 5.623 3.024 7.315 1.00 0.00 C ATOM 0 H MET A 48 2.514 2.271 4.869 1.00 0.00 H new ATOM 0 HA MET A 48 0.675 3.514 6.680 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.930 4.476 4.914 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.946 5.588 5.844 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.844 4.942 7.849 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.020 3.268 7.363 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.567 2.834 6.804 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.798 3.085 8.389 1.00 0.00 H new ATOM 0 HE3 MET A 48 4.928 2.211 7.107 1.00 0.00 H new ATOM 735 N ILE A 49 0.387 4.105 3.431 1.00 0.00 N ATOM 736 CA ILE A 49 -0.552 4.554 2.410 1.00 0.00 C ATOM 737 C ILE A 49 -1.688 3.541 2.264 1.00 0.00 C ATOM 738 O ILE A 49 -2.645 3.762 1.522 1.00 0.00 O ATOM 739 CB ILE A 49 0.130 4.735 1.039 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.382 5.605 1.170 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.843 5.340 0.037 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.570 5.064 0.404 1.00 0.00 C ATOM 0 H ILE A 49 1.276 3.761 3.067 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.941 5.520 2.732 1.00 0.00 H new ATOM 0 HB ILE A 49 0.434 3.754 0.673 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.156 6.610 0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.647 5.692 2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.346 5.461 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.703 4.680 -0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.178 6.313 0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.423 5.728 0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.821 4.070 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.322 5.003 -0.656 1.00 0.00 H new ATOM 754 N LEU A 50 -1.570 2.430 2.993 1.00 0.00 N ATOM 755 CA LEU A 50 -2.574 1.374 2.972 1.00 0.00 C ATOM 756 C LEU A 50 -3.839 1.794 3.722 1.00 0.00 C ATOM 757 O LEU A 50 -4.730 0.978 3.952 1.00 0.00 O ATOM 758 CB LEU A 50 -2.001 0.098 3.593 1.00 0.00 C ATOM 759 CG LEU A 50 -2.154 -1.165 2.744 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.625 -1.509 2.566 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.475 -0.986 1.394 1.00 0.00 C ATOM 0 H LEU A 50 -0.780 2.241 3.610 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.844 1.185 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.941 0.255 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.487 -0.069 4.554 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.669 -1.992 3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.717 -2.410 1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.079 -1.680 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.134 -0.683 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.594 -1.894 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.930 -0.148 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.414 -0.787 1.544 1.00 0.00 H new ATOM 773 N ASP A 51 -3.916 3.070 4.097 1.00 0.00 N ATOM 774 CA ASP A 51 -5.073 3.587 4.810 1.00 0.00 C ATOM 775 C ASP A 51 -6.261 3.758 3.868 1.00 0.00 C ATOM 776 O ASP A 51 -7.403 3.872 4.315 1.00 0.00 O ATOM 777 CB ASP A 51 -4.735 4.924 5.471 1.00 0.00 C ATOM 778 CG ASP A 51 -5.591 5.199 6.691 1.00 0.00 C ATOM 779 OD1 ASP A 51 -6.791 4.854 6.664 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.061 5.759 7.674 1.00 0.00 O ATOM 0 H ASP A 51 -3.188 3.762 3.917 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.345 2.867 5.581 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.684 4.928 5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.870 5.728 4.747 1.00 0.00 H new ATOM 785 N LEU A 52 -5.992 3.775 2.562 1.00 0.00 N ATOM 786 CA LEU A 52 -7.049 3.933 1.573 1.00 0.00 C ATOM 787 C LEU A 52 -7.628 2.578 1.169 1.00 0.00 C ATOM 788 O LEU A 52 -6.886 1.653 0.839 1.00 0.00 O ATOM 789 CB LEU A 52 -6.508 4.659 0.343 1.00 0.00 C ATOM 790 CG LEU A 52 -6.314 6.166 0.515 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.474 6.463 1.749 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.670 6.763 -0.726 1.00 0.00 C ATOM 0 H LEU A 52 -5.055 3.682 2.170 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.848 4.526 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.552 4.214 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.190 4.488 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.293 6.625 0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.348 7.541 1.853 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.975 6.069 2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.497 5.992 1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.539 7.836 -0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.699 6.297 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.310 6.584 -1.590 1.00 0.00 H new ATOM 804 N PRO A 53 -8.967 2.441 1.187 1.00 0.00 N ATOM 805 CA PRO A 53 -9.640 1.192 0.819 1.00 0.00 C ATOM 806 C PRO A 53 -9.081 0.580 -0.463 1.00 0.00 C ATOM 807 O PRO A 53 -8.339 1.230 -1.200 1.00 0.00 O ATOM 808 CB PRO A 53 -11.091 1.624 0.615 1.00 0.00 C ATOM 809 CG PRO A 53 -11.264 2.792 1.524 1.00 0.00 C ATOM 810 CD PRO A 53 -9.931 3.493 1.569 1.00 0.00 C ATOM 0 HA PRO A 53 -9.509 0.421 1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.282 1.897 -0.423 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.783 0.820 0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.042 3.460 1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.567 2.468 2.520 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.898 4.335 0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.720 3.887 2.563 1.00 0.00 H new ATOM 818 N PRO A 54 -9.431 -0.685 -0.746 1.00 0.00 N ATOM 819 CA PRO A 54 -8.962 -1.391 -1.944 1.00 0.00 C ATOM 820 C PRO A 54 -9.178 -0.589 -3.227 1.00 0.00 C ATOM 821 O PRO A 54 -8.225 -0.251 -3.926 1.00 0.00 O ATOM 822 CB PRO A 54 -9.818 -2.659 -1.962 1.00 0.00 C ATOM 823 CG PRO A 54 -10.171 -2.894 -0.535 1.00 0.00 C ATOM 824 CD PRO A 54 -10.310 -1.532 0.085 1.00 0.00 C ATOM 0 HA PRO A 54 -7.889 -1.577 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.710 -2.527 -2.574 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.268 -3.503 -2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.100 -3.458 -0.450 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.398 -3.475 -0.032 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.343 -1.184 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.997 -1.532 1.129 1.00 0.00 H new ATOM 832 N GLN A 55 -10.438 -0.296 -3.533 1.00 0.00 N ATOM 833 CA GLN A 55 -10.780 0.460 -4.735 1.00 0.00 C ATOM 834 C GLN A 55 -10.488 1.953 -4.568 1.00 0.00 C ATOM 835 O GLN A 55 -9.977 2.602 -5.480 1.00 0.00 O ATOM 836 CB GLN A 55 -12.256 0.264 -5.091 1.00 0.00 C ATOM 837 CG GLN A 55 -12.749 -1.164 -4.914 1.00 0.00 C ATOM 838 CD GLN A 55 -13.801 -1.543 -5.938 1.00 0.00 C ATOM 839 OE1 GLN A 55 -13.911 -0.917 -6.992 1.00 0.00 O ATOM 840 NE2 GLN A 55 -14.586 -2.571 -5.635 1.00 0.00 N ATOM 0 H GLN A 55 -11.240 -0.570 -2.966 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.157 0.079 -5.544 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.860 0.926 -4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.413 0.566 -6.126 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.905 -1.849 -4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.162 -1.281 -3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.462 -3.064 -4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -15.312 -2.868 -6.287 1.00 0.00 H new ATOM 849 N GLU A 56 -10.836 2.494 -3.402 1.00 0.00 N ATOM 850 CA GLU A 56 -10.637 3.915 -3.115 1.00 0.00 C ATOM 851 C GLU A 56 -9.164 4.322 -3.186 1.00 0.00 C ATOM 852 O GLU A 56 -8.846 5.511 -3.196 1.00 0.00 O ATOM 853 CB GLU A 56 -11.196 4.253 -1.732 1.00 0.00 C ATOM 854 CG GLU A 56 -11.852 5.624 -1.658 1.00 0.00 C ATOM 855 CD GLU A 56 -13.353 5.564 -1.860 1.00 0.00 C ATOM 856 OE1 GLU A 56 -14.042 4.953 -1.017 1.00 0.00 O ATOM 857 OE2 GLU A 56 -13.839 6.127 -2.864 1.00 0.00 O ATOM 0 H GLU A 56 -11.259 1.968 -2.637 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.172 4.476 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.926 3.495 -1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.388 4.206 -1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -11.637 6.073 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -11.413 6.274 -2.415 1.00 0.00 H new ATOM 864 N VAL A 57 -8.269 3.343 -3.238 1.00 0.00 N ATOM 865 CA VAL A 57 -6.843 3.631 -3.310 1.00 0.00 C ATOM 866 C VAL A 57 -6.392 3.813 -4.762 1.00 0.00 C ATOM 867 O VAL A 57 -5.435 4.534 -5.038 1.00 0.00 O ATOM 868 CB VAL A 57 -6.010 2.520 -2.630 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.050 1.229 -3.436 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.577 2.982 -2.414 1.00 0.00 C ATOM 0 H VAL A 57 -8.503 2.350 -3.232 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.672 4.564 -2.773 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.454 2.315 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.455 0.467 -2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.081 0.886 -3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.643 1.408 -4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.007 2.187 -1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.124 3.224 -3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.572 3.867 -1.777 1.00 0.00 H new ATOM 880 N PHE A 58 -7.092 3.148 -5.683 1.00 0.00 N ATOM 881 CA PHE A 58 -6.777 3.216 -7.113 1.00 0.00 C ATOM 882 C PHE A 58 -6.486 4.645 -7.588 1.00 0.00 C ATOM 883 O PHE A 58 -5.429 4.904 -8.162 1.00 0.00 O ATOM 884 CB PHE A 58 -7.924 2.638 -7.953 1.00 0.00 C ATOM 885 CG PHE A 58 -8.185 1.172 -7.747 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.524 0.453 -6.763 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.108 0.515 -8.546 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.778 -0.893 -6.584 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.365 -0.828 -8.370 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.701 -1.531 -7.389 1.00 0.00 C ATOM 0 H PHE A 58 -7.888 2.550 -5.462 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.874 2.621 -7.252 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.836 3.190 -7.724 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.704 2.808 -9.007 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.804 0.950 -6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.632 1.062 -9.316 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.256 -1.445 -5.816 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.086 -1.328 -9.000 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.903 -2.583 -7.249 1.00 0.00 H new ATOM 900 N PRO A 59 -7.422 5.595 -7.379 1.00 0.00 N ATOM 901 CA PRO A 59 -7.237 6.985 -7.819 1.00 0.00 C ATOM 902 C PRO A 59 -5.948 7.599 -7.294 1.00 0.00 C ATOM 903 O PRO A 59 -5.258 8.328 -8.005 1.00 0.00 O ATOM 904 CB PRO A 59 -8.444 7.716 -7.230 1.00 0.00 C ATOM 905 CG PRO A 59 -9.475 6.662 -7.041 1.00 0.00 C ATOM 906 CD PRO A 59 -8.727 5.399 -6.715 1.00 0.00 C ATOM 0 HA PRO A 59 -7.165 7.053 -8.905 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.192 8.196 -6.284 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.798 8.499 -7.901 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.160 6.928 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.075 6.538 -7.943 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.615 5.265 -5.639 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.243 4.517 -7.094 1.00 0.00 H new ATOM 914 N LEU A 60 -5.637 7.303 -6.042 1.00 0.00 N ATOM 915 CA LEU A 60 -4.437 7.828 -5.408 1.00 0.00 C ATOM 916 C LEU A 60 -3.181 7.249 -6.045 1.00 0.00 C ATOM 917 O LEU A 60 -2.269 7.982 -6.429 1.00 0.00 O ATOM 918 CB LEU A 60 -4.454 7.506 -3.912 1.00 0.00 C ATOM 919 CG LEU A 60 -3.115 7.688 -3.189 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.214 8.781 -2.144 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.665 6.384 -2.549 1.00 0.00 C ATOM 0 H LEU A 60 -6.201 6.700 -5.443 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.425 8.909 -5.548 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.198 8.139 -3.429 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.781 6.474 -3.783 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.371 7.983 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.253 8.893 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.485 9.721 -2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.976 8.516 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.713 6.537 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.412 6.056 -1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.547 5.622 -3.320 1.00 0.00 H new ATOM 933 N LEU A 61 -3.129 5.927 -6.125 1.00 0.00 N ATOM 934 CA LEU A 61 -1.971 5.242 -6.681 1.00 0.00 C ATOM 935 C LEU A 61 -1.790 5.501 -8.176 1.00 0.00 C ATOM 936 O LEU A 61 -0.806 5.053 -8.764 1.00 0.00 O ATOM 937 CB LEU A 61 -2.065 3.738 -6.439 1.00 0.00 C ATOM 938 CG LEU A 61 -3.424 3.110 -6.748 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.454 2.578 -8.169 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.735 2.004 -5.752 1.00 0.00 C ATOM 0 H LEU A 61 -3.876 5.307 -5.812 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.101 5.649 -6.165 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.307 3.241 -7.045 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.820 3.539 -5.396 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.191 3.879 -6.657 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.429 2.135 -8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.275 3.396 -8.867 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.679 1.821 -8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.706 1.567 -5.985 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.966 1.234 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.756 2.418 -4.744 1.00 0.00 H new ATOM 952 N GLU A 62 -2.726 6.210 -8.799 1.00 0.00 N ATOM 953 CA GLU A 62 -2.621 6.488 -10.228 1.00 0.00 C ATOM 954 C GLU A 62 -2.182 7.930 -10.474 1.00 0.00 C ATOM 955 O GLU A 62 -1.748 8.273 -11.573 1.00 0.00 O ATOM 956 CB GLU A 62 -3.959 6.223 -10.925 1.00 0.00 C ATOM 957 CG GLU A 62 -4.174 4.764 -11.297 1.00 0.00 C ATOM 958 CD GLU A 62 -3.847 4.477 -12.750 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.634 4.888 -13.629 1.00 0.00 O ATOM 960 OE2 GLU A 62 -2.804 3.840 -13.009 1.00 0.00 O ATOM 0 H GLU A 62 -3.554 6.597 -8.346 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.866 5.822 -10.645 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.770 6.546 -10.272 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.016 6.831 -11.828 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.554 4.135 -10.658 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.211 4.492 -11.102 1.00 0.00 H new ATOM 967 N SER A 63 -2.284 8.765 -9.446 1.00 0.00 N ATOM 968 CA SER A 63 -1.888 10.164 -9.553 1.00 0.00 C ATOM 969 C SER A 63 -0.582 10.411 -8.799 1.00 0.00 C ATOM 970 O SER A 63 -0.479 10.125 -7.606 1.00 0.00 O ATOM 971 CB SER A 63 -2.990 11.064 -8.998 1.00 0.00 C ATOM 972 OG SER A 63 -4.263 10.664 -9.475 1.00 0.00 O ATOM 0 H SER A 63 -2.638 8.497 -8.528 1.00 0.00 H new ATOM 0 HA SER A 63 -1.731 10.400 -10.606 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.979 11.029 -7.909 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.799 12.098 -9.285 1.00 0.00 H new ATOM 0 HG SER A 63 -4.578 9.893 -8.959 1.00 0.00 H new ATOM 978 N ASP A 64 0.417 10.936 -9.505 1.00 0.00 N ATOM 979 CA ASP A 64 1.720 11.212 -8.903 1.00 0.00 C ATOM 980 C ASP A 64 1.598 12.171 -7.725 1.00 0.00 C ATOM 981 O ASP A 64 2.155 11.928 -6.653 1.00 0.00 O ATOM 982 CB ASP A 64 2.675 11.790 -9.948 1.00 0.00 C ATOM 983 CG ASP A 64 3.017 10.789 -11.033 1.00 0.00 C ATOM 984 OD1 ASP A 64 3.907 9.944 -10.803 1.00 0.00 O ATOM 985 OD2 ASP A 64 2.392 10.848 -12.113 1.00 0.00 O ATOM 0 H ASP A 64 0.350 11.179 -10.493 1.00 0.00 H new ATOM 0 HA ASP A 64 2.120 10.269 -8.532 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.223 12.673 -10.401 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.592 12.117 -9.457 1.00 0.00 H new ATOM 990 N GLU A 65 0.874 13.267 -7.928 1.00 0.00 N ATOM 991 CA GLU A 65 0.688 14.263 -6.879 1.00 0.00 C ATOM 992 C GLU A 65 -0.024 13.661 -5.672 1.00 0.00 C ATOM 993 O GLU A 65 0.417 13.827 -4.534 1.00 0.00 O ATOM 994 CB GLU A 65 -0.103 15.458 -7.415 1.00 0.00 C ATOM 995 CG GLU A 65 0.580 16.793 -7.170 1.00 0.00 C ATOM 996 CD GLU A 65 -0.407 17.923 -6.959 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.440 17.693 -6.296 1.00 0.00 O ATOM 998 OE2 GLU A 65 -0.148 19.039 -7.457 1.00 0.00 O ATOM 0 H GLU A 65 0.407 13.488 -8.808 1.00 0.00 H new ATOM 0 HA GLU A 65 1.673 14.604 -6.559 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.260 15.330 -8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.088 15.471 -6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.226 16.711 -6.295 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.222 17.030 -8.019 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.126 12.962 -5.925 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.895 12.337 -4.855 1.00 0.00 C ATOM 1007 C LEU A 66 -1.040 11.324 -4.100 1.00 0.00 C ATOM 1008 O LEU A 66 -1.196 11.143 -2.893 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.146 11.662 -5.425 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.454 12.015 -4.717 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.367 11.693 -3.232 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.793 13.483 -4.933 1.00 0.00 C ATOM 0 H LEU A 66 -1.506 12.814 -6.860 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.206 13.112 -4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.237 11.930 -6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.008 10.582 -5.382 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.253 11.411 -5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.309 11.952 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.173 10.628 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.557 12.268 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.727 13.720 -4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.993 14.104 -4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.903 13.678 -6.000 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.125 10.676 -4.816 1.00 0.00 N ATOM 1025 CA PHE A 67 0.764 9.693 -4.205 1.00 0.00 C ATOM 1026 C PHE A 67 1.838 10.391 -3.388 1.00 0.00 C ATOM 1027 O PHE A 67 2.058 10.065 -2.225 1.00 0.00 O ATOM 1028 CB PHE A 67 1.427 8.819 -5.273 1.00 0.00 C ATOM 1029 CG PHE A 67 1.771 7.439 -4.786 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.807 6.448 -4.774 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.050 7.129 -4.341 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.105 5.175 -4.330 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.353 5.857 -3.894 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.379 4.878 -3.890 1.00 0.00 C ATOM 0 H PHE A 67 0.020 10.813 -5.816 1.00 0.00 H new ATOM 0 HA PHE A 67 0.165 9.058 -3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.760 8.738 -6.131 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.336 9.310 -5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.192 6.673 -5.116 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.816 7.890 -4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.341 4.412 -4.327 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.350 5.629 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.614 3.882 -3.543 1.00 0.00 H new ATOM 1044 N GLU A 68 2.502 11.355 -4.012 1.00 0.00 N ATOM 1045 CA GLU A 68 3.566 12.112 -3.362 1.00 0.00 C ATOM 1046 C GLU A 68 3.196 12.507 -1.935 1.00 0.00 C ATOM 1047 O GLU A 68 3.965 12.277 -1.008 1.00 0.00 O ATOM 1048 CB GLU A 68 3.888 13.363 -4.180 1.00 0.00 C ATOM 1049 CG GLU A 68 4.900 13.118 -5.285 1.00 0.00 C ATOM 1050 CD GLU A 68 6.328 13.326 -4.820 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.552 13.371 -3.592 1.00 0.00 O ATOM 1052 OE2 GLU A 68 7.223 13.444 -5.684 1.00 0.00 O ATOM 0 H GLU A 68 2.321 11.634 -4.976 1.00 0.00 H new ATOM 0 HA GLU A 68 4.444 11.468 -3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.968 13.747 -4.619 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.270 14.136 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.787 12.100 -5.658 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.692 13.788 -6.119 1.00 0.00 H new ATOM 1059 N GLN A 69 2.022 13.112 -1.772 1.00 0.00 N ATOM 1060 CA GLN A 69 1.558 13.552 -0.457 1.00 0.00 C ATOM 1061 C GLN A 69 1.433 12.382 0.517 1.00 0.00 C ATOM 1062 O GLN A 69 2.037 12.386 1.588 1.00 0.00 O ATOM 1063 CB GLN A 69 0.216 14.274 -0.588 1.00 0.00 C ATOM 1064 CG GLN A 69 0.319 15.775 -0.364 1.00 0.00 C ATOM 1065 CD GLN A 69 -0.656 16.565 -1.215 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -1.564 16.002 -1.826 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -0.469 17.880 -1.259 1.00 0.00 N ATOM 0 H GLN A 69 1.374 13.309 -2.534 1.00 0.00 H new ATOM 0 HA GLN A 69 2.301 14.241 -0.055 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.194 14.089 -1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.487 13.853 0.131 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.136 15.994 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 69 1.335 16.102 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 69 0.297 18.304 -0.736 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -1.092 18.465 -1.816 1.00 0.00 H new ATOM 1076 N HIS A 70 0.636 11.391 0.142 1.00 0.00 N ATOM 1077 CA HIS A 70 0.424 10.227 0.994 1.00 0.00 C ATOM 1078 C HIS A 70 1.732 9.476 1.201 1.00 0.00 C ATOM 1079 O HIS A 70 2.139 9.219 2.334 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.622 9.301 0.376 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.949 9.372 1.061 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -3.091 10.005 0.708 1.00 0.00 N flip ATOM 1083 CD2 HIS A 70 -2.212 8.752 2.263 1.00 0.00 C flip ATOM 1084 CE1 HIS A 70 -4.014 9.758 1.696 1.00 0.00 C flip ATOM 1085 NE2 HIS A 70 -3.458 8.999 2.623 1.00 0.00 N flip ATOM 0 H HIS A 70 0.127 11.368 -0.742 1.00 0.00 H new ATOM 0 HA HIS A 70 0.061 10.569 1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.749 9.558 -0.676 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.256 8.275 0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.508 8.156 2.824 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -5.030 10.125 1.712 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -3.913 8.662 3.471 1.00 0.00 H new ATOM 1093 N TYR A 71 2.391 9.141 0.102 1.00 0.00 N ATOM 1094 CA TYR A 71 3.662 8.433 0.158 1.00 0.00 C ATOM 1095 C TYR A 71 4.744 9.306 0.809 1.00 0.00 C ATOM 1096 O TYR A 71 5.823 8.817 1.143 1.00 0.00 O ATOM 1097 CB TYR A 71 4.066 7.992 -1.258 1.00 0.00 C ATOM 1098 CG TYR A 71 5.556 7.937 -1.512 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.338 6.932 -0.961 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.175 8.890 -2.311 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.698 6.877 -1.199 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.533 8.841 -2.556 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.292 7.833 -1.998 1.00 0.00 C ATOM 1104 OH TYR A 71 9.647 7.778 -2.236 1.00 0.00 O ATOM 0 H TYR A 71 2.066 9.349 -0.842 1.00 0.00 H new ATOM 0 HA TYR A 71 3.552 7.543 0.778 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.644 7.005 -1.449 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.615 8.676 -1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.877 6.181 -0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.585 9.682 -2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.294 6.089 -0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 71 7.999 9.588 -3.181 1.00 0.00 H new ATOM 0 HH TYR A 71 9.946 6.845 -2.209 1.00 0.00 H new ATOM 1114 N LYS A 72 4.444 10.594 1.004 1.00 0.00 N ATOM 1115 CA LYS A 72 5.390 11.511 1.633 1.00 0.00 C ATOM 1116 C LYS A 72 5.660 11.091 3.070 1.00 0.00 C ATOM 1117 O LYS A 72 6.781 10.730 3.427 1.00 0.00 O ATOM 1118 CB LYS A 72 4.847 12.943 1.623 1.00 0.00 C ATOM 1119 CG LYS A 72 5.933 14.005 1.572 1.00 0.00 C ATOM 1120 CD LYS A 72 6.489 14.299 2.958 1.00 0.00 C ATOM 1121 CE LYS A 72 8.011 14.253 2.979 1.00 0.00 C ATOM 1122 NZ LYS A 72 8.603 15.599 3.219 1.00 0.00 N ATOM 0 H LYS A 72 3.557 11.020 0.736 1.00 0.00 H new ATOM 0 HA LYS A 72 6.318 11.476 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.189 13.067 0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.240 13.099 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.739 13.672 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.529 14.920 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.151 15.283 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.094 13.574 3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.343 13.566 3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.376 13.860 2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.640 15.526 3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 8.307 16.248 2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.275 15.964 4.136 1.00 0.00 H new ATOM 1136 N GLU A 73 4.615 11.146 3.893 1.00 0.00 N ATOM 1137 CA GLU A 73 4.726 10.775 5.298 1.00 0.00 C ATOM 1138 C GLU A 73 5.359 9.397 5.436 1.00 0.00 C ATOM 1139 O GLU A 73 6.140 9.149 6.354 1.00 0.00 O ATOM 1140 CB GLU A 73 3.346 10.784 5.959 1.00 0.00 C ATOM 1141 CG GLU A 73 3.341 11.393 7.350 1.00 0.00 C ATOM 1142 CD GLU A 73 3.564 10.362 8.439 1.00 0.00 C ATOM 1143 OE1 GLU A 73 4.376 9.436 8.225 1.00 0.00 O ATOM 1144 OE2 GLU A 73 2.926 10.478 9.507 1.00 0.00 O ATOM 0 H GLU A 73 3.682 11.444 3.609 1.00 0.00 H new ATOM 0 HA GLU A 73 5.363 11.505 5.798 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.653 11.339 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.974 9.761 6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.118 12.155 7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.388 11.895 7.519 1.00 0.00 H new ATOM 1151 N ALA A 74 5.020 8.506 4.512 1.00 0.00 N ATOM 1152 CA ALA A 74 5.558 7.158 4.525 1.00 0.00 C ATOM 1153 C ALA A 74 7.023 7.155 4.109 1.00 0.00 C ATOM 1154 O ALA A 74 7.796 6.296 4.532 1.00 0.00 O ATOM 1155 CB ALA A 74 4.738 6.260 3.614 1.00 0.00 C ATOM 0 H ALA A 74 4.375 8.696 3.745 1.00 0.00 H new ATOM 0 HA ALA A 74 5.498 6.771 5.542 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.150 5.251 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.705 6.236 3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.770 6.648 2.596 1.00 0.00 H new ATOM 1161 N SER A 75 7.402 8.130 3.287 1.00 0.00 N ATOM 1162 CA SER A 75 8.781 8.241 2.829 1.00 0.00 C ATOM 1163 C SER A 75 9.712 8.450 4.018 1.00 0.00 C ATOM 1164 O SER A 75 10.676 7.711 4.203 1.00 0.00 O ATOM 1165 CB SER A 75 8.920 9.387 1.825 1.00 0.00 C ATOM 1166 OG SER A 75 9.314 10.590 2.465 1.00 0.00 O ATOM 0 H SER A 75 6.776 8.850 2.927 1.00 0.00 H new ATOM 0 HA SER A 75 9.061 7.314 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 75 9.654 9.120 1.065 1.00 0.00 H new ATOM 0 HB3 SER A 75 7.971 9.540 1.311 1.00 0.00 H new ATOM 0 HG SER A 75 8.543 10.985 2.923 1.00 0.00 H new ATOM 1172 N ALA A 76 9.414 9.458 4.830 1.00 0.00 N ATOM 1173 CA ALA A 76 10.223 9.752 6.009 1.00 0.00 C ATOM 1174 C ALA A 76 10.453 8.488 6.839 1.00 0.00 C ATOM 1175 O ALA A 76 11.529 8.285 7.400 1.00 0.00 O ATOM 1176 CB ALA A 76 9.556 10.827 6.853 1.00 0.00 C ATOM 0 H ALA A 76 8.620 10.084 4.695 1.00 0.00 H new ATOM 0 HA ALA A 76 11.193 10.121 5.675 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.171 11.036 7.729 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.445 11.736 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.574 10.480 7.174 1.00 0.00 H new ATOM 1182 N ALA A 77 9.433 7.634 6.896 1.00 0.00 N ATOM 1183 CA ALA A 77 9.520 6.379 7.639 1.00 0.00 C ATOM 1184 C ALA A 77 10.255 5.316 6.827 1.00 0.00 C ATOM 1185 O ALA A 77 10.676 4.287 7.355 1.00 0.00 O ATOM 1186 CB ALA A 77 8.133 5.885 8.000 1.00 0.00 C ATOM 0 H ALA A 77 8.536 7.789 6.436 1.00 0.00 H new ATOM 0 HA ALA A 77 10.082 6.565 8.554 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.213 4.949 8.553 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.631 6.630 8.617 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.557 5.720 7.089 1.00 0.00 H new ATOM 1192 N TYR A 78 10.408 5.590 5.539 1.00 0.00 N ATOM 1193 CA TYR A 78 11.093 4.694 4.621 1.00 0.00 C ATOM 1194 C TYR A 78 12.565 4.577 5.000 1.00 0.00 C ATOM 1195 O TYR A 78 13.105 3.479 5.137 1.00 0.00 O ATOM 1196 CB TYR A 78 10.961 5.247 3.195 1.00 0.00 C ATOM 1197 CG TYR A 78 11.271 4.269 2.082 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.194 3.246 2.249 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.645 4.388 0.846 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.481 2.370 1.225 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.929 3.516 -0.188 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.848 2.508 0.008 1.00 0.00 C ATOM 1203 OH TYR A 78 12.141 1.640 -1.019 1.00 0.00 O ATOM 0 H TYR A 78 10.059 6.443 5.101 1.00 0.00 H new ATOM 0 HA TYR A 78 10.643 3.703 4.675 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.943 5.613 3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.625 6.106 3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.696 3.135 3.199 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.923 5.177 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.200 1.578 1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.435 3.624 -1.142 1.00 0.00 H new ATOM 0 HH TYR A 78 11.608 1.874 -1.807 1.00 0.00 H new ATOM 1213 N GLU A 79 13.207 5.725 5.155 1.00 0.00 N ATOM 1214 CA GLU A 79 14.626 5.779 5.498 1.00 0.00 C ATOM 1215 C GLU A 79 14.896 5.261 6.905 1.00 0.00 C ATOM 1216 O GLU A 79 15.872 4.545 7.134 1.00 0.00 O ATOM 1217 CB GLU A 79 15.140 7.211 5.363 1.00 0.00 C ATOM 1218 CG GLU A 79 15.497 7.589 3.935 1.00 0.00 C ATOM 1219 CD GLU A 79 15.702 9.081 3.758 1.00 0.00 C ATOM 1220 OE1 GLU A 79 16.383 9.692 4.609 1.00 0.00 O ATOM 1221 OE2 GLU A 79 15.181 9.637 2.769 1.00 0.00 O ATOM 0 H GLU A 79 12.767 6.639 5.049 1.00 0.00 H new ATOM 0 HA GLU A 79 15.156 5.129 4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.380 7.899 5.735 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.019 7.335 5.995 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.406 7.064 3.641 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.705 7.253 3.266 1.00 0.00 H new ATOM 1228 N SER A 80 14.044 5.637 7.848 1.00 0.00 N ATOM 1229 CA SER A 80 14.209 5.217 9.230 1.00 0.00 C ATOM 1230 C SER A 80 14.214 3.697 9.349 1.00 0.00 C ATOM 1231 O SER A 80 15.078 3.123 10.010 1.00 0.00 O ATOM 1232 CB SER A 80 13.099 5.812 10.098 1.00 0.00 C ATOM 1233 OG SER A 80 13.573 6.920 10.843 1.00 0.00 O ATOM 0 H SER A 80 13.232 6.232 7.680 1.00 0.00 H new ATOM 0 HA SER A 80 15.173 5.585 9.582 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.267 6.123 9.467 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.716 5.050 10.777 1.00 0.00 H new ATOM 0 HG SER A 80 12.844 7.283 11.388 1.00 0.00 H new ATOM 1239 N PHE A 81 13.243 3.053 8.709 1.00 0.00 N ATOM 1240 CA PHE A 81 13.132 1.602 8.746 1.00 0.00 C ATOM 1241 C PHE A 81 14.238 0.937 7.928 1.00 0.00 C ATOM 1242 O PHE A 81 14.873 -0.014 8.385 1.00 0.00 O ATOM 1243 CB PHE A 81 11.760 1.163 8.228 1.00 0.00 C ATOM 1244 CG PHE A 81 10.864 0.621 9.305 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.936 -0.711 9.677 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.956 1.445 9.949 1.00 0.00 C ATOM 1247 CE1 PHE A 81 10.117 -1.213 10.669 1.00 0.00 C ATOM 1248 CE2 PHE A 81 9.134 0.950 10.943 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.215 -0.381 11.304 1.00 0.00 C ATOM 0 H PHE A 81 12.521 3.516 8.158 1.00 0.00 H new ATOM 0 HA PHE A 81 13.243 1.285 9.783 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.271 2.012 7.751 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.896 0.401 7.460 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.641 -1.365 9.185 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.890 2.486 9.671 1.00 0.00 H new ATOM 0 HE1 PHE A 81 10.181 -2.254 10.948 1.00 0.00 H new ATOM 0 HE2 PHE A 81 8.429 1.603 11.437 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.574 -0.771 12.081 1.00 0.00 H new ATOM 1259 N LYS A 82 14.457 1.436 6.716 1.00 0.00 N ATOM 1260 CA LYS A 82 15.481 0.882 5.835 1.00 0.00 C ATOM 1261 C LYS A 82 16.870 1.001 6.454 1.00 0.00 C ATOM 1262 O LYS A 82 17.576 0.004 6.611 1.00 0.00 O ATOM 1263 CB LYS A 82 15.460 1.587 4.479 1.00 0.00 C ATOM 1264 CG LYS A 82 14.639 0.851 3.434 1.00 0.00 C ATOM 1265 CD LYS A 82 15.469 0.508 2.205 1.00 0.00 C ATOM 1266 CE LYS A 82 16.049 1.752 1.550 1.00 0.00 C ATOM 1267 NZ LYS A 82 15.545 1.938 0.160 1.00 0.00 N ATOM 0 H LYS A 82 13.940 2.222 6.321 1.00 0.00 H new ATOM 0 HA LYS A 82 15.256 -0.175 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.058 2.592 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.483 1.696 4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.235 -0.064 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 82 13.789 1.467 3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 82 16.279 -0.164 2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 82 14.849 -0.026 1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.796 2.628 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 82 17.137 1.680 1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 15.357 2.947 -0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 16.259 1.601 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 14.666 1.396 0.034 1.00 0.00 H new