USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 465 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 598 ASN : amide:sc= -0.087 X(o=-0.18,f=-0.032) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -167:sc= -0.0905 (180deg=0) USER MOD Set 2.1: A 575 CYS SG : rot 177:sc= -4.9! USER MOD Set 2.2: A 578 CYS SG : rot -100:sc= -3.71! USER MOD Set 2.3: A 596 CYS SG : rot 180:sc= -6.8! USER MOD Set 2.4: A 599 CYS SG : rot 112:sc= 0.816 USER MOD Set 3.1: A 549 CYS SG : rot -47:sc= 0.408 USER MOD Set 3.2: A 552 CYS SG : rot 130:sc= 0.959 USER MOD Set 3.3: A 569 HIS : no HD1:sc= -3.98 K(o=-4.1,f=-9.1!) USER MOD Set 3.4: A 572 HIS : no HD1:sc= -1.5 K(o=-4.1,f=-9.7) USER MOD Single : A 547 SER OG : rot 180:sc= -0.069 USER MOD Single : A 550 SER OG : rot -60:sc= -0.123 USER MOD Single : A 553 GLN : amide:sc= -2.84! C(o=-2.8!,f=-9.9!) USER MOD Single : A 554 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 557 THR OG1 : rot 39:sc= 0.537 USER MOD Single : A 560 CYS SG : rot 23:sc= 0.758 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 564 MET CE :methyl -160:sc= -0.274 (180deg=-1.27) USER MOD Single : A 566 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 567 LYS NZ :NH3+ -106:sc= -0.389 (180deg=-2.56!) USER MOD Single : A 580 LYS NZ :NH3+ 157:sc= -0.0098 (180deg=-0.164) USER MOD Single : A 581 GLN : amide:sc= -0.603 K(o=-0.6,f=0) USER MOD Single : A 583 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.4) USER MOD Single : A 584 LYS NZ :NH3+ -155:sc= 0.376 (180deg=0.0406) USER MOD Single : A 586 THR OG1 : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 GLN : amide:sc= -2.13 K(o=-2.1,f=-0.27) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 593 LYS NZ :NH3+ -169:sc= 0.856 (180deg=0.568) USER MOD Single : A 595 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 GLN : amide:sc= -4.21! C(o=-4.2!,f=-2.3!) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0452 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 47.172 2.468 -6.693 1.00 0.00 N ATOM 110 CA SER A 547 47.718 2.609 -5.311 1.00 0.00 C ATOM 111 C SER A 547 48.659 3.813 -5.269 1.00 0.00 C ATOM 112 O SER A 547 49.643 3.862 -5.979 1.00 0.00 O ATOM 113 CB SER A 547 48.489 1.342 -4.932 1.00 0.00 C ATOM 114 OG SER A 547 47.744 0.612 -3.965 1.00 0.00 O ATOM 0 HA SER A 547 46.901 2.755 -4.605 1.00 0.00 H new ATOM 0 HB2 SER A 547 48.660 0.728 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 547 49.468 1.604 -4.532 1.00 0.00 H new ATOM 0 HG SER A 547 48.233 -0.201 -3.721 1.00 0.00 H new ATOM 120 N LEU A 548 48.363 4.788 -4.451 1.00 0.00 N ATOM 121 CA LEU A 548 49.241 5.989 -4.378 1.00 0.00 C ATOM 122 C LEU A 548 50.560 5.628 -3.699 1.00 0.00 C ATOM 123 O LEU A 548 50.589 4.926 -2.707 1.00 0.00 O ATOM 124 CB LEU A 548 48.547 7.093 -3.573 1.00 0.00 C ATOM 125 CG LEU A 548 47.648 7.926 -4.495 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.669 7.014 -5.237 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.865 8.942 -3.659 1.00 0.00 C ATOM 0 H LEU A 548 47.553 4.804 -3.832 1.00 0.00 H new ATOM 0 HA LEU A 548 49.437 6.343 -5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.953 6.652 -2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 548 49.292 7.734 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 548 48.269 8.449 -5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 548 46.035 7.615 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 548 47.226 6.293 -5.836 1.00 0.00 H new ATOM 0 HD13 LEU A 548 46.048 6.483 -4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 548 46.225 9.535 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 548 46.250 8.416 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.562 9.600 -3.139 1.00 0.00 H new ATOM 139 N CYS A 549 51.649 6.122 -4.217 1.00 0.00 N ATOM 140 CA CYS A 549 52.971 5.837 -3.603 1.00 0.00 C ATOM 141 C CYS A 549 53.143 6.766 -2.416 1.00 0.00 C ATOM 142 O CYS A 549 53.283 7.962 -2.578 1.00 0.00 O ATOM 143 CB CYS A 549 54.080 6.095 -4.629 1.00 0.00 C ATOM 144 SG CYS A 549 55.563 6.759 -3.813 1.00 0.00 S ATOM 0 H CYS A 549 51.678 6.715 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 549 53.028 4.797 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 549 54.327 5.168 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.728 6.798 -5.384 1.00 0.00 H new ATOM 0 HG CYS A 549 55.222 7.722 -3.009 1.00 0.00 H new ATOM 149 N SER A 550 53.124 6.238 -1.225 1.00 0.00 N ATOM 150 CA SER A 550 53.286 7.116 -0.039 1.00 0.00 C ATOM 151 C SER A 550 54.528 7.973 -0.262 1.00 0.00 C ATOM 152 O SER A 550 55.637 7.482 -0.336 1.00 0.00 O ATOM 153 CB SER A 550 53.439 6.276 1.225 1.00 0.00 C ATOM 154 OG SER A 550 52.312 5.421 1.359 1.00 0.00 O ATOM 0 H SER A 550 53.004 5.245 -1.024 1.00 0.00 H new ATOM 0 HA SER A 550 52.408 7.749 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.354 5.686 1.175 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.525 6.923 2.098 1.00 0.00 H new ATOM 0 HG SER A 550 51.497 5.962 1.423 1.00 0.00 H new ATOM 160 N GLY A 551 54.329 9.244 -0.424 1.00 0.00 N ATOM 161 CA GLY A 551 55.463 10.165 -0.710 1.00 0.00 C ATOM 162 C GLY A 551 55.139 10.891 -2.014 1.00 0.00 C ATOM 163 O GLY A 551 55.482 12.041 -2.206 1.00 0.00 O ATOM 0 H GLY A 551 53.416 9.695 -0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 551 55.594 10.878 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 551 56.396 9.609 -0.801 1.00 0.00 H new ATOM 167 N CYS A 552 54.456 10.211 -2.903 1.00 0.00 N ATOM 168 CA CYS A 552 54.065 10.823 -4.204 1.00 0.00 C ATOM 169 C CYS A 552 52.572 11.137 -4.177 1.00 0.00 C ATOM 170 O CYS A 552 52.108 12.041 -4.842 1.00 0.00 O ATOM 171 CB CYS A 552 54.328 9.827 -5.332 1.00 0.00 C ATOM 172 SG CYS A 552 56.025 10.005 -5.915 1.00 0.00 S ATOM 0 H CYS A 552 54.151 9.246 -2.777 1.00 0.00 H new ATOM 0 HA CYS A 552 54.643 11.733 -4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 552 54.159 8.810 -4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 552 53.631 9.999 -6.152 1.00 0.00 H new ATOM 0 HG CYS A 552 56.594 8.837 -5.956 1.00 0.00 H new ATOM 177 N GLN A 553 51.817 10.378 -3.422 1.00 0.00 N ATOM 178 CA GLN A 553 50.345 10.601 -3.352 1.00 0.00 C ATOM 179 C GLN A 553 49.764 10.488 -4.764 1.00 0.00 C ATOM 180 O GLN A 553 48.768 11.100 -5.099 1.00 0.00 O ATOM 181 CB GLN A 553 50.060 11.984 -2.753 1.00 0.00 C ATOM 182 CG GLN A 553 50.175 11.915 -1.223 1.00 0.00 C ATOM 183 CD GLN A 553 51.448 11.164 -0.819 1.00 0.00 C ATOM 184 OE1 GLN A 553 51.474 9.949 -0.794 1.00 0.00 O ATOM 185 NE2 GLN A 553 52.508 11.842 -0.493 1.00 0.00 N ATOM 0 H GLN A 553 52.162 9.609 -2.848 1.00 0.00 H new ATOM 0 HA GLN A 553 49.878 9.852 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 553 50.765 12.715 -3.148 1.00 0.00 H new ATOM 0 HB3 GLN A 553 49.062 12.317 -3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 553 50.191 12.922 -0.807 1.00 0.00 H new ATOM 0 HG3 GLN A 553 49.301 11.413 -0.808 1.00 0.00 H new ATOM 0 HE21 GLN A 553 52.488 12.862 -0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 553 53.360 11.354 -0.217 1.00 0.00 H new ATOM 194 N LYS A 554 50.389 9.682 -5.583 1.00 0.00 N ATOM 195 CA LYS A 554 49.912 9.471 -6.979 1.00 0.00 C ATOM 196 C LYS A 554 49.941 7.967 -7.258 1.00 0.00 C ATOM 197 O LYS A 554 50.834 7.275 -6.804 1.00 0.00 O ATOM 198 CB LYS A 554 50.843 10.193 -7.961 1.00 0.00 C ATOM 199 CG LYS A 554 50.677 11.710 -7.820 1.00 0.00 C ATOM 200 CD LYS A 554 49.270 12.120 -8.266 1.00 0.00 C ATOM 201 CE LYS A 554 49.260 13.606 -8.636 1.00 0.00 C ATOM 202 NZ LYS A 554 47.888 14.000 -9.066 1.00 0.00 N ATOM 0 H LYS A 554 51.225 9.152 -5.337 1.00 0.00 H new ATOM 0 HA LYS A 554 48.903 9.866 -7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 554 51.878 9.912 -7.767 1.00 0.00 H new ATOM 0 HB3 LYS A 554 50.616 9.887 -8.982 1.00 0.00 H new ATOM 0 HG2 LYS A 554 50.842 12.009 -6.785 1.00 0.00 H new ATOM 0 HG3 LYS A 554 51.425 12.225 -8.423 1.00 0.00 H new ATOM 0 HD2 LYS A 554 48.960 11.520 -9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 554 48.554 11.929 -7.466 1.00 0.00 H new ATOM 0 HE2 LYS A 554 49.572 14.207 -7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 554 49.973 13.797 -9.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 47.879 15.009 -9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 47.607 13.435 -9.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 47.219 13.832 -8.288 1.00 0.00 H new ATOM 216 N PRO A 555 48.973 7.454 -7.979 1.00 0.00 N ATOM 217 CA PRO A 555 48.912 5.999 -8.279 1.00 0.00 C ATOM 218 C PRO A 555 50.251 5.401 -8.702 1.00 0.00 C ATOM 219 O PRO A 555 51.123 6.075 -9.217 1.00 0.00 O ATOM 220 CB PRO A 555 47.905 5.941 -9.418 1.00 0.00 C ATOM 221 CG PRO A 555 47.123 7.260 -9.427 1.00 0.00 C ATOM 222 CD PRO A 555 47.874 8.277 -8.553 1.00 0.00 C ATOM 0 HA PRO A 555 48.639 5.414 -7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 555 48.415 5.794 -10.370 1.00 0.00 H new ATOM 0 HB3 PRO A 555 47.228 5.097 -9.285 1.00 0.00 H new ATOM 0 HG2 PRO A 555 47.025 7.635 -10.446 1.00 0.00 H new ATOM 0 HG3 PRO A 555 46.114 7.105 -9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 555 48.256 9.113 -9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 555 47.234 8.698 -7.778 1.00 0.00 H new ATOM 230 N ILE A 556 50.406 4.130 -8.471 1.00 0.00 N ATOM 231 CA ILE A 556 51.669 3.437 -8.829 1.00 0.00 C ATOM 232 C ILE A 556 51.417 2.533 -10.039 1.00 0.00 C ATOM 233 O ILE A 556 50.926 1.428 -9.912 1.00 0.00 O ATOM 234 CB ILE A 556 52.114 2.605 -7.624 1.00 0.00 C ATOM 235 CG1 ILE A 556 52.546 3.550 -6.493 1.00 0.00 C ATOM 236 CG2 ILE A 556 53.286 1.703 -8.016 1.00 0.00 C ATOM 237 CD1 ILE A 556 52.448 2.832 -5.144 1.00 0.00 C ATOM 0 H ILE A 556 49.699 3.533 -8.042 1.00 0.00 H new ATOM 0 HA ILE A 556 52.448 4.155 -9.085 1.00 0.00 H new ATOM 0 HB ILE A 556 51.286 1.982 -7.288 1.00 0.00 H new ATOM 0 HG12 ILE A 556 53.569 3.888 -6.661 1.00 0.00 H new ATOM 0 HG13 ILE A 556 51.914 4.438 -6.488 1.00 0.00 H new ATOM 0 HG21 ILE A 556 53.597 1.114 -7.153 1.00 0.00 H new ATOM 0 HG22 ILE A 556 52.977 1.034 -8.819 1.00 0.00 H new ATOM 0 HG23 ILE A 556 54.120 2.317 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 556 52.756 3.510 -4.348 1.00 0.00 H new ATOM 0 HD12 ILE A 556 51.419 2.517 -4.974 1.00 0.00 H new ATOM 0 HD13 ILE A 556 53.099 1.958 -5.149 1.00 0.00 H new ATOM 249 N THR A 557 51.744 3.003 -11.214 1.00 0.00 N ATOM 250 CA THR A 557 51.521 2.186 -12.442 1.00 0.00 C ATOM 251 C THR A 557 52.656 1.169 -12.593 1.00 0.00 C ATOM 252 O THR A 557 53.792 1.522 -12.848 1.00 0.00 O ATOM 253 CB THR A 557 51.478 3.108 -13.664 1.00 0.00 C ATOM 254 OG1 THR A 557 52.638 3.929 -13.677 1.00 0.00 O ATOM 255 CG2 THR A 557 50.226 3.989 -13.596 1.00 0.00 C ATOM 0 H THR A 557 52.158 3.921 -11.376 1.00 0.00 H new ATOM 0 HA THR A 557 50.574 1.653 -12.361 1.00 0.00 H new ATOM 0 HB THR A 557 51.448 2.507 -14.573 1.00 0.00 H new ATOM 0 HG1 THR A 557 53.413 3.404 -13.387 1.00 0.00 H new ATOM 0 HG21 THR A 557 50.195 4.645 -14.466 1.00 0.00 H new ATOM 0 HG22 THR A 557 49.337 3.358 -13.586 1.00 0.00 H new ATOM 0 HG23 THR A 557 50.254 4.591 -12.688 1.00 0.00 H new ATOM 263 N GLY A 558 52.351 -0.090 -12.421 1.00 0.00 N ATOM 264 CA GLY A 558 53.391 -1.154 -12.533 1.00 0.00 C ATOM 265 C GLY A 558 53.516 -1.845 -11.178 1.00 0.00 C ATOM 266 O GLY A 558 52.564 -1.911 -10.423 1.00 0.00 O ATOM 0 H GLY A 558 51.414 -0.430 -12.205 1.00 0.00 H new ATOM 0 HA2 GLY A 558 53.116 -1.875 -13.303 1.00 0.00 H new ATOM 0 HA3 GLY A 558 54.347 -0.721 -12.828 1.00 0.00 H new ATOM 270 N ARG A 559 54.675 -2.350 -10.850 1.00 0.00 N ATOM 271 CA ARG A 559 54.846 -3.016 -9.534 1.00 0.00 C ATOM 272 C ARG A 559 54.551 -2.010 -8.427 1.00 0.00 C ATOM 273 O ARG A 559 54.382 -0.833 -8.676 1.00 0.00 O ATOM 274 CB ARG A 559 56.280 -3.512 -9.407 1.00 0.00 C ATOM 275 CG ARG A 559 56.411 -4.841 -10.144 1.00 0.00 C ATOM 276 CD ARG A 559 56.517 -4.585 -11.645 1.00 0.00 C ATOM 277 NE ARG A 559 57.716 -5.290 -12.211 1.00 0.00 N ATOM 278 CZ ARG A 559 58.899 -5.184 -11.660 1.00 0.00 C ATOM 279 NH1 ARG A 559 59.898 -5.870 -12.141 1.00 0.00 N ATOM 280 NH2 ARG A 559 59.096 -4.375 -10.655 1.00 0.00 N ATOM 0 H ARG A 559 55.508 -2.328 -11.438 1.00 0.00 H new ATOM 0 HA ARG A 559 54.162 -3.861 -9.451 1.00 0.00 H new ATOM 0 HB2 ARG A 559 56.970 -2.780 -9.825 1.00 0.00 H new ATOM 0 HB3 ARG A 559 56.544 -3.636 -8.357 1.00 0.00 H new ATOM 0 HG2 ARG A 559 57.292 -5.378 -9.793 1.00 0.00 H new ATOM 0 HG3 ARG A 559 55.548 -5.472 -9.932 1.00 0.00 H new ATOM 0 HD2 ARG A 559 55.613 -4.933 -12.145 1.00 0.00 H new ATOM 0 HD3 ARG A 559 56.594 -3.514 -11.834 1.00 0.00 H new ATOM 0 HE ARG A 559 57.606 -5.866 -13.046 1.00 0.00 H new ATOM 0 HH11 ARG A 559 59.756 -6.485 -12.942 1.00 0.00 H new ATOM 0 HH12 ARG A 559 60.822 -5.792 -11.716 1.00 0.00 H new ATOM 0 HH21 ARG A 559 58.324 -3.817 -10.291 1.00 0.00 H new ATOM 0 HH22 ARG A 559 60.022 -4.301 -10.234 1.00 0.00 H new ATOM 294 N CYS A 560 54.488 -2.459 -7.209 1.00 0.00 N ATOM 295 CA CYS A 560 54.200 -1.517 -6.093 1.00 0.00 C ATOM 296 C CYS A 560 54.573 -2.153 -4.758 1.00 0.00 C ATOM 297 O CYS A 560 54.276 -3.303 -4.496 1.00 0.00 O ATOM 298 CB CYS A 560 52.710 -1.169 -6.094 1.00 0.00 C ATOM 299 SG CYS A 560 51.739 -2.648 -5.713 1.00 0.00 S ATOM 0 H CYS A 560 54.622 -3.433 -6.936 1.00 0.00 H new ATOM 0 HA CYS A 560 54.790 -0.611 -6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 560 52.508 -0.390 -5.359 1.00 0.00 H new ATOM 0 HB3 CYS A 560 52.420 -0.772 -7.067 1.00 0.00 H new ATOM 0 HG CYS A 560 52.479 -3.497 -5.063 1.00 0.00 H new ATOM 305 N ILE A 561 55.220 -1.403 -3.912 1.00 0.00 N ATOM 306 CA ILE A 561 55.620 -1.939 -2.582 1.00 0.00 C ATOM 307 C ILE A 561 54.517 -1.640 -1.567 1.00 0.00 C ATOM 308 O ILE A 561 53.809 -0.658 -1.681 1.00 0.00 O ATOM 309 CB ILE A 561 56.921 -1.271 -2.126 1.00 0.00 C ATOM 310 CG1 ILE A 561 57.853 -1.064 -3.331 1.00 0.00 C ATOM 311 CG2 ILE A 561 57.609 -2.155 -1.084 1.00 0.00 C ATOM 312 CD1 ILE A 561 58.263 -2.418 -3.919 1.00 0.00 C ATOM 0 H ILE A 561 55.491 -0.435 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 561 55.773 -3.016 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 561 56.693 -0.301 -1.684 1.00 0.00 H new ATOM 0 HG12 ILE A 561 57.350 -0.466 -4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 561 58.739 -0.509 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 561 58.535 -1.681 -0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 561 56.949 -2.288 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 561 57.834 -3.127 -1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 561 58.923 -2.259 -4.772 1.00 0.00 H new ATOM 0 HD12 ILE A 561 58.784 -3.001 -3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 561 57.374 -2.958 -4.244 1.00 0.00 H new ATOM 324 N THR A 562 54.373 -2.474 -0.573 1.00 0.00 N ATOM 325 CA THR A 562 53.326 -2.242 0.463 1.00 0.00 C ATOM 326 C THR A 562 53.975 -2.309 1.843 1.00 0.00 C ATOM 327 O THR A 562 54.318 -3.370 2.329 1.00 0.00 O ATOM 328 CB THR A 562 52.240 -3.316 0.352 1.00 0.00 C ATOM 329 OG1 THR A 562 51.614 -3.224 -0.920 1.00 0.00 O ATOM 330 CG2 THR A 562 51.196 -3.110 1.453 1.00 0.00 C ATOM 0 H THR A 562 54.939 -3.311 -0.433 1.00 0.00 H new ATOM 0 HA THR A 562 52.871 -1.263 0.314 1.00 0.00 H new ATOM 0 HB THR A 562 52.692 -4.301 0.466 1.00 0.00 H new ATOM 0 HG1 THR A 562 50.920 -3.912 -0.993 1.00 0.00 H new ATOM 0 HG21 THR A 562 50.425 -3.876 1.371 1.00 0.00 H new ATOM 0 HG22 THR A 562 51.677 -3.182 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 562 50.742 -2.125 1.344 1.00 0.00 H new ATOM 338 N ALA A 563 54.147 -1.183 2.475 1.00 0.00 N ATOM 339 CA ALA A 563 54.778 -1.168 3.824 1.00 0.00 C ATOM 340 C ALA A 563 53.689 -1.301 4.890 1.00 0.00 C ATOM 341 O ALA A 563 52.851 -2.179 4.820 1.00 0.00 O ATOM 342 CB ALA A 563 55.541 0.146 4.006 1.00 0.00 C ATOM 0 H ALA A 563 53.877 -0.268 2.114 1.00 0.00 H new ATOM 0 HA ALA A 563 55.474 -2.001 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.005 0.163 4.992 1.00 0.00 H new ATOM 0 HB2 ALA A 563 56.312 0.228 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 563 54.850 0.984 3.916 1.00 0.00 H new ATOM 348 N MET A 564 53.685 -0.434 5.868 1.00 0.00 N ATOM 349 CA MET A 564 52.639 -0.502 6.928 1.00 0.00 C ATOM 350 C MET A 564 51.321 -0.025 6.325 1.00 0.00 C ATOM 351 O MET A 564 50.759 0.973 6.734 1.00 0.00 O ATOM 352 CB MET A 564 53.028 0.414 8.085 1.00 0.00 C ATOM 353 CG MET A 564 54.313 -0.097 8.739 1.00 0.00 C ATOM 354 SD MET A 564 54.716 0.941 10.166 1.00 0.00 S ATOM 355 CE MET A 564 55.757 -0.256 11.036 1.00 0.00 C ATOM 0 H MET A 564 54.363 0.320 5.978 1.00 0.00 H new ATOM 0 HA MET A 564 52.540 -1.522 7.299 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.173 1.432 7.723 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.224 0.449 8.820 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.187 -1.133 9.053 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.132 -0.079 8.020 1.00 0.00 H new ATOM 0 HE1 MET A 564 55.829 0.021 12.088 1.00 0.00 H new ATOM 0 HE2 MET A 564 55.317 -1.250 10.952 1.00 0.00 H new ATOM 0 HE3 MET A 564 56.753 -0.261 10.593 1.00 0.00 H new ATOM 365 N ALA A 565 50.855 -0.721 5.326 1.00 0.00 N ATOM 366 CA ALA A 565 49.594 -0.325 4.633 1.00 0.00 C ATOM 367 C ALA A 565 49.908 0.845 3.698 1.00 0.00 C ATOM 368 O ALA A 565 49.111 1.219 2.859 1.00 0.00 O ATOM 369 CB ALA A 565 48.525 0.090 5.652 1.00 0.00 C ATOM 0 H ALA A 565 51.300 -1.560 4.954 1.00 0.00 H new ATOM 0 HA ALA A 565 49.206 -1.170 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 565 47.613 0.375 5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 565 48.314 -0.746 6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 565 48.888 0.936 6.235 1.00 0.00 H new ATOM 375 N LYS A 566 51.081 1.413 3.835 1.00 0.00 N ATOM 376 CA LYS A 566 51.484 2.550 2.963 1.00 0.00 C ATOM 377 C LYS A 566 52.157 1.999 1.707 1.00 0.00 C ATOM 378 O LYS A 566 52.993 1.118 1.779 1.00 0.00 O ATOM 379 CB LYS A 566 52.473 3.442 3.718 1.00 0.00 C ATOM 380 CG LYS A 566 51.732 4.637 4.325 1.00 0.00 C ATOM 381 CD LYS A 566 52.733 5.555 5.031 1.00 0.00 C ATOM 382 CE LYS A 566 53.089 4.971 6.402 1.00 0.00 C ATOM 383 NZ LYS A 566 54.485 5.352 6.758 1.00 0.00 N ATOM 0 H LYS A 566 51.781 1.132 4.522 1.00 0.00 H new ATOM 0 HA LYS A 566 50.606 3.133 2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 566 52.966 2.870 4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.253 3.791 3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 566 51.206 5.187 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.979 4.290 5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.633 5.662 4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 566 52.307 6.552 5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 566 52.396 5.341 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.991 3.886 6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.726 4.956 7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 55.140 4.978 6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 54.564 6.388 6.792 1.00 0.00 H new ATOM 397 N LYS A 567 51.798 2.503 0.558 1.00 0.00 N ATOM 398 CA LYS A 567 52.413 2.002 -0.700 1.00 0.00 C ATOM 399 C LYS A 567 53.586 2.895 -1.089 1.00 0.00 C ATOM 400 O LYS A 567 53.794 3.946 -0.519 1.00 0.00 O ATOM 401 CB LYS A 567 51.366 2.009 -1.815 1.00 0.00 C ATOM 402 CG LYS A 567 50.501 0.752 -1.705 1.00 0.00 C ATOM 403 CD LYS A 567 49.907 0.660 -0.295 1.00 0.00 C ATOM 404 CE LYS A 567 48.702 -0.280 -0.308 1.00 0.00 C ATOM 405 NZ LYS A 567 48.556 -0.921 1.029 1.00 0.00 N ATOM 0 H LYS A 567 51.104 3.241 0.438 1.00 0.00 H new ATOM 0 HA LYS A 567 52.774 0.985 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 567 50.743 2.900 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 567 51.855 2.044 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 567 49.702 0.782 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 567 51.100 -0.134 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 567 50.659 0.294 0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 567 49.606 1.649 0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 567 47.798 0.275 -0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 567 48.831 -1.042 -1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 48.861 -1.914 0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.145 -0.416 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 47.560 -0.881 1.326 1.00 0.00 H new ATOM 419 N PHE A 568 54.355 2.475 -2.053 1.00 0.00 N ATOM 420 CA PHE A 568 55.531 3.281 -2.492 1.00 0.00 C ATOM 421 C PHE A 568 55.901 2.878 -3.914 1.00 0.00 C ATOM 422 O PHE A 568 55.952 1.703 -4.230 1.00 0.00 O ATOM 423 CB PHE A 568 56.737 2.969 -1.595 1.00 0.00 C ATOM 424 CG PHE A 568 56.565 3.574 -0.220 1.00 0.00 C ATOM 425 CD1 PHE A 568 55.991 2.817 0.810 1.00 0.00 C ATOM 426 CD2 PHE A 568 56.995 4.882 0.029 1.00 0.00 C ATOM 427 CE1 PHE A 568 55.847 3.370 2.088 1.00 0.00 C ATOM 428 CE2 PHE A 568 56.849 5.435 1.308 1.00 0.00 C ATOM 429 CZ PHE A 568 56.275 4.679 2.337 1.00 0.00 C ATOM 0 H PHE A 568 54.219 1.601 -2.561 1.00 0.00 H new ATOM 0 HA PHE A 568 55.279 4.340 -2.435 1.00 0.00 H new ATOM 0 HB2 PHE A 568 56.859 1.889 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.646 3.357 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 568 55.660 1.807 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 568 57.439 5.465 -0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 568 55.405 2.786 2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 568 57.179 6.445 1.500 1.00 0.00 H new ATOM 0 HZ PHE A 568 56.163 5.106 3.323 1.00 0.00 H new ATOM 439 N HIS A 569 56.202 3.821 -4.768 1.00 0.00 N ATOM 440 CA HIS A 569 56.615 3.437 -6.144 1.00 0.00 C ATOM 441 C HIS A 569 57.816 2.503 -5.988 1.00 0.00 C ATOM 442 O HIS A 569 58.704 2.779 -5.205 1.00 0.00 O ATOM 443 CB HIS A 569 57.046 4.674 -6.943 1.00 0.00 C ATOM 444 CG HIS A 569 55.846 5.366 -7.533 1.00 0.00 C ATOM 445 ND1 HIS A 569 55.465 6.635 -7.132 1.00 0.00 N ATOM 446 CD2 HIS A 569 54.948 4.992 -8.501 1.00 0.00 C ATOM 447 CE1 HIS A 569 54.380 6.981 -7.849 1.00 0.00 C ATOM 448 NE2 HIS A 569 54.024 6.014 -8.697 1.00 0.00 N ATOM 0 H HIS A 569 56.180 4.822 -4.575 1.00 0.00 H new ATOM 0 HA HIS A 569 55.790 2.962 -6.674 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.588 5.362 -6.294 1.00 0.00 H new ATOM 0 HB3 HIS A 569 57.731 4.380 -7.738 1.00 0.00 H new ATOM 0 HD2 HIS A 569 54.957 4.050 -9.029 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.862 7.924 -7.750 1.00 0.00 H new ATOM 0 HE2 HIS A 569 53.241 6.022 -9.350 1.00 0.00 H new ATOM 456 N PRO A 570 57.852 1.407 -6.698 1.00 0.00 N ATOM 457 CA PRO A 570 58.991 0.453 -6.583 1.00 0.00 C ATOM 458 C PRO A 570 60.353 1.148 -6.706 1.00 0.00 C ATOM 459 O PRO A 570 61.389 0.554 -6.475 1.00 0.00 O ATOM 460 CB PRO A 570 58.732 -0.494 -7.752 1.00 0.00 C ATOM 461 CG PRO A 570 57.274 -0.310 -8.192 1.00 0.00 C ATOM 462 CD PRO A 570 56.777 1.035 -7.655 1.00 0.00 C ATOM 0 HA PRO A 570 59.039 -0.043 -5.614 1.00 0.00 H new ATOM 0 HB2 PRO A 570 59.410 -0.276 -8.577 1.00 0.00 H new ATOM 0 HB3 PRO A 570 58.913 -1.527 -7.454 1.00 0.00 H new ATOM 0 HG2 PRO A 570 57.199 -0.336 -9.279 1.00 0.00 H new ATOM 0 HG3 PRO A 570 56.656 -1.123 -7.810 1.00 0.00 H new ATOM 0 HD2 PRO A 570 56.665 1.774 -8.448 1.00 0.00 H new ATOM 0 HD3 PRO A 570 55.808 0.945 -7.164 1.00 0.00 H new ATOM 470 N GLU A 571 60.345 2.407 -7.055 1.00 0.00 N ATOM 471 CA GLU A 571 61.613 3.175 -7.187 1.00 0.00 C ATOM 472 C GLU A 571 61.678 4.252 -6.092 1.00 0.00 C ATOM 473 O GLU A 571 62.720 4.823 -5.837 1.00 0.00 O ATOM 474 CB GLU A 571 61.648 3.838 -8.564 1.00 0.00 C ATOM 475 CG GLU A 571 60.575 4.926 -8.629 1.00 0.00 C ATOM 476 CD GLU A 571 59.979 4.987 -10.036 1.00 0.00 C ATOM 477 OE1 GLU A 571 58.879 4.488 -10.214 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.630 5.532 -10.912 1.00 0.00 O ATOM 0 H GLU A 571 59.500 2.942 -7.257 1.00 0.00 H new ATOM 0 HA GLU A 571 62.466 2.505 -7.079 1.00 0.00 H new ATOM 0 HB2 GLU A 571 62.632 4.270 -8.747 1.00 0.00 H new ATOM 0 HB3 GLU A 571 61.476 3.095 -9.343 1.00 0.00 H new ATOM 0 HG2 GLU A 571 59.790 4.719 -7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 571 61.007 5.891 -8.366 1.00 0.00 H new ATOM 485 N HIS A 572 60.570 4.533 -5.442 1.00 0.00 N ATOM 486 CA HIS A 572 60.570 5.573 -4.364 1.00 0.00 C ATOM 487 C HIS A 572 60.619 4.890 -2.999 1.00 0.00 C ATOM 488 O HIS A 572 60.889 5.515 -1.992 1.00 0.00 O ATOM 489 CB HIS A 572 59.312 6.444 -4.477 1.00 0.00 C ATOM 490 CG HIS A 572 59.382 7.217 -5.767 1.00 0.00 C ATOM 491 ND1 HIS A 572 58.266 7.778 -6.381 1.00 0.00 N ATOM 492 CD2 HIS A 572 60.446 7.525 -6.581 1.00 0.00 C ATOM 493 CE1 HIS A 572 58.688 8.381 -7.508 1.00 0.00 C ATOM 494 NE2 HIS A 572 60.004 8.256 -7.675 1.00 0.00 N ATOM 0 H HIS A 572 59.669 4.087 -5.612 1.00 0.00 H new ATOM 0 HA HIS A 572 61.446 6.211 -4.476 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.417 5.822 -4.456 1.00 0.00 H new ATOM 0 HB3 HIS A 572 59.246 7.126 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 572 61.472 7.241 -6.397 1.00 0.00 H new ATOM 0 HE1 HIS A 572 58.038 8.903 -8.194 1.00 0.00 H new ATOM 0 HE2 HIS A 572 60.567 8.620 -8.444 1.00 0.00 H new ATOM 502 N PHE A 573 60.389 3.604 -2.962 1.00 0.00 N ATOM 503 CA PHE A 573 60.455 2.872 -1.671 1.00 0.00 C ATOM 504 C PHE A 573 61.928 2.717 -1.309 1.00 0.00 C ATOM 505 O PHE A 573 62.570 1.753 -1.677 1.00 0.00 O ATOM 506 CB PHE A 573 59.814 1.492 -1.827 1.00 0.00 C ATOM 507 CG PHE A 573 59.833 0.763 -0.501 1.00 0.00 C ATOM 508 CD1 PHE A 573 59.191 1.316 0.615 1.00 0.00 C ATOM 509 CD2 PHE A 573 60.493 -0.467 -0.388 1.00 0.00 C ATOM 510 CE1 PHE A 573 59.209 0.639 1.840 1.00 0.00 C ATOM 511 CE2 PHE A 573 60.510 -1.144 0.837 1.00 0.00 C ATOM 512 CZ PHE A 573 59.868 -0.590 1.951 1.00 0.00 C ATOM 0 H PHE A 573 60.158 3.031 -3.774 1.00 0.00 H new ATOM 0 HA PHE A 573 59.921 3.415 -0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 573 58.788 1.596 -2.180 1.00 0.00 H new ATOM 0 HB3 PHE A 573 60.353 0.914 -2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 573 58.682 2.265 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 573 60.989 -0.894 -1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 573 58.714 1.066 2.700 1.00 0.00 H new ATOM 0 HE2 PHE A 573 61.018 -2.093 0.923 1.00 0.00 H new ATOM 0 HZ PHE A 573 59.882 -1.112 2.897 1.00 0.00 H new ATOM 522 N VAL A 574 62.472 3.678 -0.623 1.00 0.00 N ATOM 523 CA VAL A 574 63.916 3.613 -0.262 1.00 0.00 C ATOM 524 C VAL A 574 64.082 3.326 1.232 1.00 0.00 C ATOM 525 O VAL A 574 63.128 3.301 1.986 1.00 0.00 O ATOM 526 CB VAL A 574 64.588 4.947 -0.604 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.441 5.229 -2.103 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.927 6.077 0.195 1.00 0.00 C ATOM 0 H VAL A 574 61.980 4.509 -0.295 1.00 0.00 H new ATOM 0 HA VAL A 574 64.384 2.808 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 574 65.646 4.892 -0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.920 6.178 -2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 574 64.915 4.429 -2.672 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.383 5.280 -2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.407 7.025 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.868 6.130 -0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 574 64.036 5.880 1.262 1.00 0.00 H new ATOM 538 N CYS A 575 65.298 3.106 1.654 1.00 0.00 N ATOM 539 CA CYS A 575 65.568 2.813 3.089 1.00 0.00 C ATOM 540 C CYS A 575 65.536 4.107 3.899 1.00 0.00 C ATOM 541 O CYS A 575 66.167 5.083 3.544 1.00 0.00 O ATOM 542 CB CYS A 575 66.956 2.185 3.210 1.00 0.00 C ATOM 543 SG CYS A 575 67.465 2.148 4.949 1.00 0.00 S ATOM 0 H CYS A 575 66.125 3.117 1.057 1.00 0.00 H new ATOM 0 HA CYS A 575 64.808 2.131 3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 575 66.944 1.174 2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.676 2.756 2.623 1.00 0.00 H new ATOM 0 HG CYS A 575 68.619 1.558 5.051 1.00 0.00 H new ATOM 548 N ALA A 576 64.817 4.120 4.992 1.00 0.00 N ATOM 549 CA ALA A 576 64.760 5.350 5.838 1.00 0.00 C ATOM 550 C ALA A 576 66.102 5.532 6.565 1.00 0.00 C ATOM 551 O ALA A 576 66.152 5.858 7.736 1.00 0.00 O ATOM 552 CB ALA A 576 63.630 5.214 6.862 1.00 0.00 C ATOM 0 H ALA A 576 64.267 3.332 5.335 1.00 0.00 H new ATOM 0 HA ALA A 576 64.570 6.219 5.208 1.00 0.00 H new ATOM 0 HB1 ALA A 576 63.588 6.111 7.479 1.00 0.00 H new ATOM 0 HB2 ALA A 576 62.681 5.087 6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 576 63.815 4.346 7.495 1.00 0.00 H new ATOM 558 N PHE A 577 67.189 5.325 5.866 1.00 0.00 N ATOM 559 CA PHE A 577 68.541 5.482 6.478 1.00 0.00 C ATOM 560 C PHE A 577 69.501 5.981 5.402 1.00 0.00 C ATOM 561 O PHE A 577 70.044 7.065 5.488 1.00 0.00 O ATOM 562 CB PHE A 577 69.031 4.128 7.001 1.00 0.00 C ATOM 563 CG PHE A 577 70.105 4.339 8.044 1.00 0.00 C ATOM 564 CD1 PHE A 577 69.790 4.949 9.265 1.00 0.00 C ATOM 565 CD2 PHE A 577 71.418 3.921 7.790 1.00 0.00 C ATOM 566 CE1 PHE A 577 70.785 5.141 10.230 1.00 0.00 C ATOM 567 CE2 PHE A 577 72.413 4.113 8.756 1.00 0.00 C ATOM 568 CZ PHE A 577 72.097 4.723 9.975 1.00 0.00 C ATOM 0 H PHE A 577 67.196 5.050 4.884 1.00 0.00 H new ATOM 0 HA PHE A 577 68.495 6.190 7.306 1.00 0.00 H new ATOM 0 HB2 PHE A 577 68.198 3.571 7.431 1.00 0.00 H new ATOM 0 HB3 PHE A 577 69.423 3.530 6.178 1.00 0.00 H new ATOM 0 HD1 PHE A 577 68.778 5.271 9.462 1.00 0.00 H new ATOM 0 HD2 PHE A 577 71.662 3.451 6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 577 70.541 5.611 11.171 1.00 0.00 H new ATOM 0 HE2 PHE A 577 73.425 3.790 8.560 1.00 0.00 H new ATOM 0 HZ PHE A 577 72.865 4.872 10.719 1.00 0.00 H new ATOM 578 N CYS A 578 69.696 5.193 4.380 1.00 0.00 N ATOM 579 CA CYS A 578 70.604 5.601 3.270 1.00 0.00 C ATOM 580 C CYS A 578 69.762 6.191 2.138 1.00 0.00 C ATOM 581 O CYS A 578 70.256 6.914 1.294 1.00 0.00 O ATOM 582 CB CYS A 578 71.371 4.378 2.762 1.00 0.00 C ATOM 583 SG CYS A 578 70.247 2.966 2.635 1.00 0.00 S ATOM 0 H CYS A 578 69.262 4.277 4.266 1.00 0.00 H new ATOM 0 HA CYS A 578 71.317 6.345 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.813 4.592 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 578 72.191 4.143 3.440 1.00 0.00 H new ATOM 0 HG CYS A 578 70.393 2.200 3.675 1.00 0.00 H new ATOM 588 N LEU A 579 68.486 5.890 2.129 1.00 0.00 N ATOM 589 CA LEU A 579 67.573 6.425 1.073 1.00 0.00 C ATOM 590 C LEU A 579 68.113 6.094 -0.322 1.00 0.00 C ATOM 591 O LEU A 579 67.738 6.710 -1.302 1.00 0.00 O ATOM 592 CB LEU A 579 67.442 7.946 1.227 1.00 0.00 C ATOM 593 CG LEU A 579 66.877 8.278 2.614 1.00 0.00 C ATOM 594 CD1 LEU A 579 68.009 8.744 3.534 1.00 0.00 C ATOM 595 CD2 LEU A 579 65.834 9.393 2.488 1.00 0.00 C ATOM 0 H LEU A 579 68.034 5.289 2.818 1.00 0.00 H new ATOM 0 HA LEU A 579 66.594 5.960 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.415 8.420 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.787 8.345 0.452 1.00 0.00 H new ATOM 0 HG LEU A 579 66.411 7.387 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 579 67.604 8.979 4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.752 7.952 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 579 68.478 9.633 3.113 1.00 0.00 H new ATOM 0 HD21 LEU A 579 65.433 9.629 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 579 66.301 10.282 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 579 65.025 9.063 1.836 1.00 0.00 H new ATOM 607 N LYS A 580 68.980 5.121 -0.425 1.00 0.00 N ATOM 608 CA LYS A 580 69.531 4.751 -1.762 1.00 0.00 C ATOM 609 C LYS A 580 68.434 4.057 -2.576 1.00 0.00 C ATOM 610 O LYS A 580 68.128 4.445 -3.687 1.00 0.00 O ATOM 611 CB LYS A 580 70.728 3.807 -1.581 1.00 0.00 C ATOM 612 CG LYS A 580 70.284 2.525 -0.863 1.00 0.00 C ATOM 613 CD LYS A 580 71.503 1.815 -0.265 1.00 0.00 C ATOM 614 CE LYS A 580 71.563 0.375 -0.780 1.00 0.00 C ATOM 615 NZ LYS A 580 71.856 0.381 -2.242 1.00 0.00 N ATOM 0 H LYS A 580 69.330 4.568 0.357 1.00 0.00 H new ATOM 0 HA LYS A 580 69.864 5.646 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 580 71.156 3.560 -2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.509 4.304 -1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.570 2.767 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 580 69.774 1.863 -1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.415 2.347 -0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.442 1.820 0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.333 -0.181 -0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 580 70.616 -0.130 -0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.274 -0.531 -2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 70.974 0.530 -2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.524 1.148 -2.459 1.00 0.00 H new ATOM 629 N GLN A 581 67.840 3.038 -2.016 1.00 0.00 N ATOM 630 CA GLN A 581 66.755 2.295 -2.712 1.00 0.00 C ATOM 631 C GLN A 581 66.301 1.172 -1.789 1.00 0.00 C ATOM 632 O GLN A 581 67.012 0.793 -0.878 1.00 0.00 O ATOM 633 CB GLN A 581 67.273 1.699 -4.027 1.00 0.00 C ATOM 634 CG GLN A 581 66.280 1.995 -5.155 1.00 0.00 C ATOM 635 CD GLN A 581 65.660 0.691 -5.655 1.00 0.00 C ATOM 636 OE1 GLN A 581 66.197 0.042 -6.530 1.00 0.00 O ATOM 637 NE2 GLN A 581 64.544 0.277 -5.128 1.00 0.00 N ATOM 0 H GLN A 581 68.067 2.684 -1.087 1.00 0.00 H new ATOM 0 HA GLN A 581 65.930 2.968 -2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 581 68.249 2.120 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 581 67.408 0.623 -3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.499 2.666 -4.797 1.00 0.00 H new ATOM 0 HG3 GLN A 581 66.787 2.505 -5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 581 64.094 0.823 -4.393 1.00 0.00 H new ATOM 0 HE22 GLN A 581 64.120 -0.593 -5.450 1.00 0.00 H new ATOM 646 N LEU A 582 65.131 0.640 -1.994 1.00 0.00 N ATOM 647 CA LEU A 582 64.667 -0.449 -1.095 1.00 0.00 C ATOM 648 C LEU A 582 63.598 -1.298 -1.782 1.00 0.00 C ATOM 649 O LEU A 582 62.955 -0.874 -2.723 1.00 0.00 O ATOM 650 CB LEU A 582 64.100 0.172 0.185 1.00 0.00 C ATOM 651 CG LEU A 582 64.275 -0.799 1.348 1.00 0.00 C ATOM 652 CD1 LEU A 582 65.758 -0.924 1.700 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.501 -0.278 2.561 1.00 0.00 C ATOM 0 H LEU A 582 64.483 0.908 -2.735 1.00 0.00 H new ATOM 0 HA LEU A 582 65.509 -1.097 -0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 582 64.610 1.111 0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.044 0.407 0.050 1.00 0.00 H new ATOM 0 HG LEU A 582 63.893 -1.779 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 582 65.877 -1.619 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.307 -1.296 0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.148 0.053 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 582 63.623 -0.969 3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 582 63.884 0.703 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.443 -0.196 2.310 1.00 0.00 H new ATOM 665 N ASN A 583 63.412 -2.502 -1.306 1.00 0.00 N ATOM 666 CA ASN A 583 62.395 -3.410 -1.903 1.00 0.00 C ATOM 667 C ASN A 583 61.825 -4.309 -0.803 1.00 0.00 C ATOM 668 O ASN A 583 62.554 -4.989 -0.106 1.00 0.00 O ATOM 669 CB ASN A 583 63.058 -4.270 -2.986 1.00 0.00 C ATOM 670 CG ASN A 583 62.151 -5.452 -3.339 1.00 0.00 C ATOM 671 OD1 ASN A 583 62.558 -6.592 -3.244 1.00 0.00 O ATOM 672 ND2 ASN A 583 60.932 -5.227 -3.744 1.00 0.00 N ATOM 0 H ASN A 583 63.929 -2.897 -0.520 1.00 0.00 H new ATOM 0 HA ASN A 583 61.590 -2.827 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 583 63.249 -3.668 -3.875 1.00 0.00 H new ATOM 0 HB3 ASN A 583 64.023 -4.633 -2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 583 60.321 -6.009 -3.981 1.00 0.00 H new ATOM 0 HD22 ASN A 583 60.590 -4.269 -3.824 1.00 0.00 H new ATOM 679 N LYS A 584 60.526 -4.313 -0.645 1.00 0.00 N ATOM 680 CA LYS A 584 59.885 -5.161 0.406 1.00 0.00 C ATOM 681 C LYS A 584 60.403 -6.600 0.300 1.00 0.00 C ATOM 682 O LYS A 584 60.455 -7.326 1.274 1.00 0.00 O ATOM 683 CB LYS A 584 58.362 -5.136 0.196 1.00 0.00 C ATOM 684 CG LYS A 584 57.692 -6.314 0.919 1.00 0.00 C ATOM 685 CD LYS A 584 57.843 -6.153 2.435 1.00 0.00 C ATOM 686 CE LYS A 584 57.077 -4.911 2.902 1.00 0.00 C ATOM 687 NZ LYS A 584 56.616 -5.108 4.305 1.00 0.00 N ATOM 0 H LYS A 584 59.876 -3.760 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 584 60.129 -4.774 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 584 57.955 -4.196 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 584 58.137 -5.182 -0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 584 56.636 -6.361 0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 584 58.144 -7.253 0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 584 57.463 -7.039 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 584 58.897 -6.062 2.697 1.00 0.00 H new ATOM 0 HE2 LYS A 584 57.717 -4.031 2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 584 56.223 -4.731 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 55.781 -4.514 4.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 56.367 -6.107 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 57.377 -4.841 4.961 1.00 0.00 H new ATOM 701 N GLY A 585 60.777 -7.014 -0.881 1.00 0.00 N ATOM 702 CA GLY A 585 61.282 -8.405 -1.074 1.00 0.00 C ATOM 703 C GLY A 585 62.489 -8.682 -0.173 1.00 0.00 C ATOM 704 O GLY A 585 62.724 -9.810 0.215 1.00 0.00 O ATOM 0 H GLY A 585 60.754 -6.444 -1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 585 60.488 -9.118 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 585 61.561 -8.553 -2.117 1.00 0.00 H new ATOM 708 N THR A 586 63.266 -7.679 0.156 1.00 0.00 N ATOM 709 CA THR A 586 64.462 -7.927 1.020 1.00 0.00 C ATOM 710 C THR A 586 64.725 -6.732 1.942 1.00 0.00 C ATOM 711 O THR A 586 65.860 -6.436 2.266 1.00 0.00 O ATOM 712 CB THR A 586 65.691 -8.157 0.131 1.00 0.00 C ATOM 713 OG1 THR A 586 65.931 -6.995 -0.650 1.00 0.00 O ATOM 714 CG2 THR A 586 65.446 -9.353 -0.793 1.00 0.00 C ATOM 0 H THR A 586 63.127 -6.711 -0.132 1.00 0.00 H new ATOM 0 HA THR A 586 64.270 -8.807 1.634 1.00 0.00 H new ATOM 0 HB THR A 586 66.558 -8.361 0.759 1.00 0.00 H new ATOM 0 HG1 THR A 586 66.717 -7.139 -1.218 1.00 0.00 H new ATOM 0 HG21 THR A 586 66.322 -9.512 -1.422 1.00 0.00 H new ATOM 0 HG22 THR A 586 65.263 -10.245 -0.193 1.00 0.00 H new ATOM 0 HG23 THR A 586 64.578 -9.155 -1.422 1.00 0.00 H new ATOM 722 N PHE A 587 63.701 -6.047 2.381 1.00 0.00 N ATOM 723 CA PHE A 587 63.933 -4.887 3.291 1.00 0.00 C ATOM 724 C PHE A 587 63.633 -5.294 4.732 1.00 0.00 C ATOM 725 O PHE A 587 63.208 -6.397 5.013 1.00 0.00 O ATOM 726 CB PHE A 587 63.029 -3.701 2.897 1.00 0.00 C ATOM 727 CG PHE A 587 61.802 -3.648 3.788 1.00 0.00 C ATOM 728 CD1 PHE A 587 60.945 -4.754 3.874 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.528 -2.494 4.533 1.00 0.00 C ATOM 730 CE1 PHE A 587 59.818 -4.703 4.704 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.400 -2.444 5.360 1.00 0.00 C ATOM 732 CZ PHE A 587 59.546 -3.549 5.446 1.00 0.00 C ATOM 0 H PHE A 587 62.725 -6.238 2.152 1.00 0.00 H new ATOM 0 HA PHE A 587 64.976 -4.582 3.204 1.00 0.00 H new ATOM 0 HB2 PHE A 587 63.586 -2.768 2.980 1.00 0.00 H new ATOM 0 HB3 PHE A 587 62.725 -3.799 1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 587 61.154 -5.645 3.300 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.188 -1.642 4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 587 59.158 -5.556 4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.189 -1.552 5.932 1.00 0.00 H new ATOM 0 HZ PHE A 587 58.677 -3.511 6.086 1.00 0.00 H new ATOM 742 N LYS A 588 63.835 -4.379 5.631 1.00 0.00 N ATOM 743 CA LYS A 588 63.557 -4.623 7.070 1.00 0.00 C ATOM 744 C LYS A 588 62.990 -3.324 7.642 1.00 0.00 C ATOM 745 O LYS A 588 63.062 -2.291 7.009 1.00 0.00 O ATOM 746 CB LYS A 588 64.858 -4.985 7.796 1.00 0.00 C ATOM 747 CG LYS A 588 65.204 -6.461 7.564 1.00 0.00 C ATOM 748 CD LYS A 588 64.252 -7.352 8.373 1.00 0.00 C ATOM 749 CE LYS A 588 63.359 -8.151 7.422 1.00 0.00 C ATOM 750 NZ LYS A 588 62.622 -9.193 8.191 1.00 0.00 N ATOM 0 H LYS A 588 64.191 -3.446 5.423 1.00 0.00 H new ATOM 0 HA LYS A 588 62.854 -5.446 7.198 1.00 0.00 H new ATOM 0 HB2 LYS A 588 65.671 -4.353 7.437 1.00 0.00 H new ATOM 0 HB3 LYS A 588 64.752 -4.793 8.864 1.00 0.00 H new ATOM 0 HG2 LYS A 588 65.127 -6.700 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 588 66.235 -6.653 7.860 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.824 -8.030 9.006 1.00 0.00 H new ATOM 0 HD3 LYS A 588 63.639 -6.739 9.034 1.00 0.00 H new ATOM 0 HE2 LYS A 588 62.654 -7.486 6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 588 63.963 -8.617 6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 62.015 -9.737 7.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 63.302 -9.833 8.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 62.034 -8.737 8.918 1.00 0.00 H new ATOM 764 N GLU A 589 62.422 -3.350 8.814 1.00 0.00 N ATOM 765 CA GLU A 589 61.860 -2.092 9.376 1.00 0.00 C ATOM 766 C GLU A 589 62.234 -1.959 10.851 1.00 0.00 C ATOM 767 O GLU A 589 62.381 -2.934 11.564 1.00 0.00 O ATOM 768 CB GLU A 589 60.334 -2.088 9.218 1.00 0.00 C ATOM 769 CG GLU A 589 59.677 -2.797 10.407 1.00 0.00 C ATOM 770 CD GLU A 589 58.305 -3.334 9.990 1.00 0.00 C ATOM 771 OE1 GLU A 589 57.316 -2.844 10.507 1.00 0.00 O ATOM 772 OE2 GLU A 589 58.267 -4.228 9.159 1.00 0.00 O ATOM 0 H GLU A 589 62.323 -4.178 9.402 1.00 0.00 H new ATOM 0 HA GLU A 589 62.277 -1.245 8.832 1.00 0.00 H new ATOM 0 HB2 GLU A 589 59.971 -1.063 9.151 1.00 0.00 H new ATOM 0 HB3 GLU A 589 60.056 -2.586 8.289 1.00 0.00 H new ATOM 0 HG2 GLU A 589 60.310 -3.615 10.751 1.00 0.00 H new ATOM 0 HG3 GLU A 589 59.569 -2.105 11.242 1.00 0.00 H new ATOM 779 N GLN A 590 62.381 -0.748 11.304 1.00 0.00 N ATOM 780 CA GLN A 590 62.736 -0.501 12.724 1.00 0.00 C ATOM 781 C GLN A 590 62.184 0.864 13.122 1.00 0.00 C ATOM 782 O GLN A 590 62.132 1.771 12.320 1.00 0.00 O ATOM 783 CB GLN A 590 64.259 -0.500 12.877 1.00 0.00 C ATOM 784 CG GLN A 590 64.632 -0.580 14.360 1.00 0.00 C ATOM 785 CD GLN A 590 64.373 -1.994 14.884 1.00 0.00 C ATOM 786 OE1 GLN A 590 63.913 -2.169 15.994 1.00 0.00 O ATOM 787 NE2 GLN A 590 64.651 -3.017 14.126 1.00 0.00 N ATOM 0 H GLN A 590 62.268 0.094 10.740 1.00 0.00 H new ATOM 0 HA GLN A 590 62.315 -1.280 13.360 1.00 0.00 H new ATOM 0 HB2 GLN A 590 64.688 -1.345 12.339 1.00 0.00 H new ATOM 0 HB3 GLN A 590 64.677 0.405 12.436 1.00 0.00 H new ATOM 0 HG2 GLN A 590 65.682 -0.319 14.495 1.00 0.00 H new ATOM 0 HG3 GLN A 590 64.048 0.142 14.931 1.00 0.00 H new ATOM 0 HE21 GLN A 590 65.037 -2.871 13.193 1.00 0.00 H new ATOM 0 HE22 GLN A 590 64.482 -3.964 14.465 1.00 0.00 H new ATOM 796 N ASN A 591 61.774 1.019 14.348 1.00 0.00 N ATOM 797 CA ASN A 591 61.230 2.334 14.796 1.00 0.00 C ATOM 798 C ASN A 591 60.075 2.780 13.884 1.00 0.00 C ATOM 799 O ASN A 591 59.739 3.948 13.834 1.00 0.00 O ATOM 800 CB ASN A 591 62.348 3.381 14.760 1.00 0.00 C ATOM 801 CG ASN A 591 63.283 3.175 15.953 1.00 0.00 C ATOM 802 OD1 ASN A 591 62.875 3.302 17.090 1.00 0.00 O ATOM 803 ND2 ASN A 591 64.530 2.861 15.739 1.00 0.00 N ATOM 0 H ASN A 591 61.791 0.291 15.063 1.00 0.00 H new ATOM 0 HA ASN A 591 60.850 2.232 15.812 1.00 0.00 H new ATOM 0 HB2 ASN A 591 62.907 3.298 13.828 1.00 0.00 H new ATOM 0 HB3 ASN A 591 61.922 4.384 14.788 1.00 0.00 H new ATOM 0 HD21 ASN A 591 65.163 2.722 16.526 1.00 0.00 H new ATOM 0 HD22 ASN A 591 64.872 2.754 14.784 1.00 0.00 H new ATOM 810 N ASP A 592 59.460 1.859 13.176 1.00 0.00 N ATOM 811 CA ASP A 592 58.309 2.213 12.278 1.00 0.00 C ATOM 812 C ASP A 592 58.805 2.798 10.947 1.00 0.00 C ATOM 813 O ASP A 592 58.127 3.594 10.326 1.00 0.00 O ATOM 814 CB ASP A 592 57.402 3.241 12.969 1.00 0.00 C ATOM 815 CG ASP A 592 55.949 3.018 12.540 1.00 0.00 C ATOM 816 OD1 ASP A 592 55.265 2.259 13.207 1.00 0.00 O ATOM 817 OD2 ASP A 592 55.544 3.613 11.555 1.00 0.00 O ATOM 0 H ASP A 592 59.708 0.870 13.182 1.00 0.00 H new ATOM 0 HA ASP A 592 57.750 1.299 12.075 1.00 0.00 H new ATOM 0 HB2 ASP A 592 57.490 3.148 14.051 1.00 0.00 H new ATOM 0 HB3 ASP A 592 57.717 4.251 12.709 1.00 0.00 H new ATOM 822 N LYS A 593 59.966 2.407 10.492 1.00 0.00 N ATOM 823 CA LYS A 593 60.469 2.943 9.191 1.00 0.00 C ATOM 824 C LYS A 593 61.243 1.842 8.456 1.00 0.00 C ATOM 825 O LYS A 593 61.728 0.912 9.066 1.00 0.00 O ATOM 826 CB LYS A 593 61.376 4.166 9.417 1.00 0.00 C ATOM 827 CG LYS A 593 61.587 4.429 10.913 1.00 0.00 C ATOM 828 CD LYS A 593 62.164 5.836 11.101 1.00 0.00 C ATOM 829 CE LYS A 593 62.358 6.120 12.592 1.00 0.00 C ATOM 830 NZ LYS A 593 61.027 6.202 13.260 1.00 0.00 N ATOM 0 H LYS A 593 60.585 1.745 10.960 1.00 0.00 H new ATOM 0 HA LYS A 593 59.619 3.260 8.587 1.00 0.00 H new ATOM 0 HB2 LYS A 593 62.339 4.002 8.934 1.00 0.00 H new ATOM 0 HB3 LYS A 593 60.930 5.044 8.950 1.00 0.00 H new ATOM 0 HG2 LYS A 593 60.642 4.336 11.448 1.00 0.00 H new ATOM 0 HG3 LYS A 593 62.265 3.686 11.333 1.00 0.00 H new ATOM 0 HD2 LYS A 593 63.116 5.922 10.578 1.00 0.00 H new ATOM 0 HD3 LYS A 593 61.493 6.576 10.665 1.00 0.00 H new ATOM 0 HE2 LYS A 593 62.958 5.332 13.048 1.00 0.00 H new ATOM 0 HE3 LYS A 593 62.903 7.054 12.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 61.145 6.576 14.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 60.404 6.834 12.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 60.603 5.254 13.306 1.00 0.00 H new ATOM 844 N PRO A 594 61.341 1.940 7.149 1.00 0.00 N ATOM 845 CA PRO A 594 62.053 0.914 6.329 1.00 0.00 C ATOM 846 C PRO A 594 63.566 0.940 6.507 1.00 0.00 C ATOM 847 O PRO A 594 64.155 1.950 6.839 1.00 0.00 O ATOM 848 CB PRO A 594 61.692 1.335 4.912 1.00 0.00 C ATOM 849 CG PRO A 594 61.268 2.800 4.968 1.00 0.00 C ATOM 850 CD PRO A 594 60.755 3.076 6.385 1.00 0.00 C ATOM 0 HA PRO A 594 61.764 -0.100 6.604 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.544 1.207 4.244 1.00 0.00 H new ATOM 0 HB3 PRO A 594 60.885 0.716 4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 594 62.109 3.452 4.731 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.490 3.003 4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 594 61.095 4.041 6.762 1.00 0.00 H new ATOM 0 HD3 PRO A 594 59.666 3.081 6.432 1.00 0.00 H new ATOM 858 N TYR A 595 64.184 -0.175 6.264 1.00 0.00 N ATOM 859 CA TYR A 595 65.662 -0.287 6.387 1.00 0.00 C ATOM 860 C TYR A 595 66.106 -1.512 5.592 1.00 0.00 C ATOM 861 O TYR A 595 65.621 -2.601 5.818 1.00 0.00 O ATOM 862 CB TYR A 595 66.047 -0.486 7.859 1.00 0.00 C ATOM 863 CG TYR A 595 65.817 0.791 8.631 1.00 0.00 C ATOM 864 CD1 TYR A 595 64.683 0.924 9.439 1.00 0.00 C ATOM 865 CD2 TYR A 595 66.733 1.843 8.534 1.00 0.00 C ATOM 866 CE1 TYR A 595 64.466 2.109 10.150 1.00 0.00 C ATOM 867 CE2 TYR A 595 66.516 3.028 9.248 1.00 0.00 C ATOM 868 CZ TYR A 595 65.382 3.161 10.054 1.00 0.00 C ATOM 869 OH TYR A 595 65.166 4.330 10.754 1.00 0.00 O ATOM 0 H TYR A 595 63.717 -1.036 5.978 1.00 0.00 H new ATOM 0 HA TYR A 595 66.139 0.618 6.011 1.00 0.00 H new ATOM 0 HB2 TYR A 595 65.456 -1.293 8.292 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.094 -0.782 7.933 1.00 0.00 H new ATOM 0 HD1 TYR A 595 63.975 0.112 9.514 1.00 0.00 H new ATOM 0 HD2 TYR A 595 67.608 1.742 7.909 1.00 0.00 H new ATOM 0 HE1 TYR A 595 63.590 2.211 10.774 1.00 0.00 H new ATOM 0 HE2 TYR A 595 67.225 3.839 9.176 1.00 0.00 H new ATOM 0 HH TYR A 595 65.898 4.957 10.577 1.00 0.00 H new ATOM 879 N CYS A 596 67.015 -1.360 4.665 1.00 0.00 N ATOM 880 CA CYS A 596 67.460 -2.547 3.882 1.00 0.00 C ATOM 881 C CYS A 596 67.877 -3.639 4.859 1.00 0.00 C ATOM 882 O CYS A 596 68.425 -3.364 5.907 1.00 0.00 O ATOM 883 CB CYS A 596 68.653 -2.189 2.987 1.00 0.00 C ATOM 884 SG CYS A 596 68.611 -0.430 2.570 1.00 0.00 S ATOM 0 H CYS A 596 67.463 -0.477 4.419 1.00 0.00 H new ATOM 0 HA CYS A 596 66.641 -2.888 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 596 69.586 -2.427 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 596 68.627 -2.787 2.076 1.00 0.00 H new ATOM 0 HG CYS A 596 69.628 -0.139 1.814 1.00 0.00 H new ATOM 889 N GLN A 597 67.628 -4.872 4.527 1.00 0.00 N ATOM 890 CA GLN A 597 68.022 -5.980 5.438 1.00 0.00 C ATOM 891 C GLN A 597 69.487 -5.775 5.825 1.00 0.00 C ATOM 892 O GLN A 597 69.880 -5.995 6.952 1.00 0.00 O ATOM 893 CB GLN A 597 67.819 -7.310 4.702 1.00 0.00 C ATOM 894 CG GLN A 597 68.986 -8.275 4.960 1.00 0.00 C ATOM 895 CD GLN A 597 69.068 -8.631 6.450 1.00 0.00 C ATOM 896 OE1 GLN A 597 70.051 -9.186 6.898 1.00 0.00 O ATOM 897 NE2 GLN A 597 68.073 -8.335 7.242 1.00 0.00 N ATOM 0 H GLN A 597 67.168 -5.162 3.664 1.00 0.00 H new ATOM 0 HA GLN A 597 67.416 -5.993 6.344 1.00 0.00 H new ATOM 0 HB2 GLN A 597 66.886 -7.769 5.028 1.00 0.00 H new ATOM 0 HB3 GLN A 597 67.727 -7.125 3.632 1.00 0.00 H new ATOM 0 HG2 GLN A 597 68.853 -9.182 4.370 1.00 0.00 H new ATOM 0 HG3 GLN A 597 69.922 -7.819 4.637 1.00 0.00 H new ATOM 0 HE21 GLN A 597 67.246 -7.869 6.869 1.00 0.00 H new ATOM 0 HE22 GLN A 597 68.123 -8.570 8.233 1.00 0.00 H new ATOM 906 N ASN A 598 70.285 -5.319 4.896 1.00 0.00 N ATOM 907 CA ASN A 598 71.718 -5.056 5.197 1.00 0.00 C ATOM 908 C ASN A 598 71.790 -3.908 6.203 1.00 0.00 C ATOM 909 O ASN A 598 72.583 -3.925 7.123 1.00 0.00 O ATOM 910 CB ASN A 598 72.449 -4.666 3.909 1.00 0.00 C ATOM 911 CG ASN A 598 73.903 -4.310 4.231 1.00 0.00 C ATOM 912 OD1 ASN A 598 74.261 -3.150 4.275 1.00 0.00 O ATOM 913 ND2 ASN A 598 74.760 -5.266 4.460 1.00 0.00 N ATOM 0 H ASN A 598 70.002 -5.117 3.937 1.00 0.00 H new ATOM 0 HA ASN A 598 72.190 -5.947 5.611 1.00 0.00 H new ATOM 0 HB2 ASN A 598 72.415 -5.490 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 598 71.952 -3.817 3.439 1.00 0.00 H new ATOM 0 HD21 ASN A 598 75.731 -5.040 4.676 1.00 0.00 H new ATOM 0 HD22 ASN A 598 74.459 -6.240 4.423 1.00 0.00 H new ATOM 920 N CYS A 599 70.940 -2.924 6.047 1.00 0.00 N ATOM 921 CA CYS A 599 70.925 -1.784 7.006 1.00 0.00 C ATOM 922 C CYS A 599 70.432 -2.313 8.349 1.00 0.00 C ATOM 923 O CYS A 599 71.136 -2.270 9.328 1.00 0.00 O ATOM 924 CB CYS A 599 69.978 -0.687 6.506 1.00 0.00 C ATOM 925 SG CYS A 599 70.868 0.433 5.396 1.00 0.00 S ATOM 0 H CYS A 599 70.255 -2.864 5.294 1.00 0.00 H new ATOM 0 HA CYS A 599 71.924 -1.359 7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.132 -1.134 5.984 1.00 0.00 H new ATOM 0 HB3 CYS A 599 69.573 -0.130 7.351 1.00 0.00 H new ATOM 0 HG CYS A 599 70.407 0.303 4.187 1.00 0.00 H new ATOM 930 N PHE A 600 69.235 -2.848 8.388 1.00 0.00 N ATOM 931 CA PHE A 600 68.698 -3.422 9.660 1.00 0.00 C ATOM 932 C PHE A 600 69.770 -4.331 10.258 1.00 0.00 C ATOM 933 O PHE A 600 70.072 -4.277 11.433 1.00 0.00 O ATOM 934 CB PHE A 600 67.439 -4.234 9.334 1.00 0.00 C ATOM 935 CG PHE A 600 67.063 -5.130 10.494 1.00 0.00 C ATOM 936 CD1 PHE A 600 66.107 -4.707 11.426 1.00 0.00 C ATOM 937 CD2 PHE A 600 67.660 -6.391 10.627 1.00 0.00 C ATOM 938 CE1 PHE A 600 65.751 -5.543 12.491 1.00 0.00 C ATOM 939 CE2 PHE A 600 67.305 -7.225 11.693 1.00 0.00 C ATOM 940 CZ PHE A 600 66.350 -6.801 12.625 1.00 0.00 C ATOM 0 H PHE A 600 68.605 -2.911 7.589 1.00 0.00 H new ATOM 0 HA PHE A 600 68.444 -2.637 10.372 1.00 0.00 H new ATOM 0 HB2 PHE A 600 66.614 -3.559 9.108 1.00 0.00 H new ATOM 0 HB3 PHE A 600 67.611 -4.838 8.443 1.00 0.00 H new ATOM 0 HD1 PHE A 600 65.645 -3.736 11.323 1.00 0.00 H new ATOM 0 HD2 PHE A 600 68.394 -6.719 9.906 1.00 0.00 H new ATOM 0 HE1 PHE A 600 65.014 -5.217 13.210 1.00 0.00 H new ATOM 0 HE2 PHE A 600 67.767 -8.195 11.797 1.00 0.00 H new ATOM 0 HZ PHE A 600 66.075 -7.445 13.448 1.00 0.00 H new ATOM 950 N LEU A 601 70.364 -5.143 9.431 1.00 0.00 N ATOM 951 CA LEU A 601 71.449 -6.047 9.893 1.00 0.00 C ATOM 952 C LEU A 601 72.586 -5.184 10.453 1.00 0.00 C ATOM 953 O LEU A 601 73.350 -5.601 11.298 1.00 0.00 O ATOM 954 CB LEU A 601 71.934 -6.849 8.683 1.00 0.00 C ATOM 955 CG LEU A 601 73.133 -7.721 9.054 1.00 0.00 C ATOM 956 CD1 LEU A 601 72.652 -8.950 9.828 1.00 0.00 C ATOM 957 CD2 LEU A 601 73.833 -8.163 7.768 1.00 0.00 C ATOM 0 H LEU A 601 70.139 -5.219 8.439 1.00 0.00 H new ATOM 0 HA LEU A 601 71.103 -6.729 10.669 1.00 0.00 H new ATOM 0 HB2 LEU A 601 71.125 -7.476 8.309 1.00 0.00 H new ATOM 0 HB3 LEU A 601 72.209 -6.169 7.877 1.00 0.00 H new ATOM 0 HG LEU A 601 73.826 -7.157 9.678 1.00 0.00 H new ATOM 0 HD11 LEU A 601 73.508 -9.571 10.092 1.00 0.00 H new ATOM 0 HD12 LEU A 601 72.141 -8.631 10.736 1.00 0.00 H new ATOM 0 HD13 LEU A 601 71.964 -9.525 9.208 1.00 0.00 H new ATOM 0 HD21 LEU A 601 74.692 -8.787 8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 601 73.137 -8.733 7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 601 74.170 -7.285 7.217 1.00 0.00 H new ATOM 969 N LYS A 602 72.679 -3.972 9.977 1.00 0.00 N ATOM 970 CA LYS A 602 73.733 -3.029 10.447 1.00 0.00 C ATOM 971 C LYS A 602 73.224 -2.243 11.661 1.00 0.00 C ATOM 972 O LYS A 602 73.967 -1.952 12.578 1.00 0.00 O ATOM 973 CB LYS A 602 74.045 -2.044 9.315 1.00 0.00 C ATOM 974 CG LYS A 602 75.552 -1.817 9.218 1.00 0.00 C ATOM 975 CD LYS A 602 76.222 -3.028 8.558 1.00 0.00 C ATOM 976 CE LYS A 602 75.958 -3.008 7.049 1.00 0.00 C ATOM 977 NZ LYS A 602 77.014 -3.794 6.350 1.00 0.00 N ATOM 0 H LYS A 602 72.055 -3.588 9.267 1.00 0.00 H new ATOM 0 HA LYS A 602 74.626 -3.588 10.727 1.00 0.00 H new ATOM 0 HB2 LYS A 602 73.666 -2.432 8.370 1.00 0.00 H new ATOM 0 HB3 LYS A 602 73.538 -1.097 9.497 1.00 0.00 H new ATOM 0 HG2 LYS A 602 75.756 -0.917 8.638 1.00 0.00 H new ATOM 0 HG3 LYS A 602 75.969 -1.657 10.212 1.00 0.00 H new ATOM 0 HD2 LYS A 602 77.295 -3.011 8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 602 75.836 -3.950 8.992 1.00 0.00 H new ATOM 0 HE2 LYS A 602 74.975 -3.428 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 602 75.952 -1.981 6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 76.969 -3.604 5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 77.949 -3.519 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 76.861 -4.809 6.520 1.00 0.00 H new ATOM 991 N LEU A 603 71.967 -1.880 11.662 1.00 0.00 N ATOM 992 CA LEU A 603 71.407 -1.098 12.803 1.00 0.00 C ATOM 993 C LEU A 603 70.982 -2.049 13.922 1.00 0.00 C ATOM 994 O LEU A 603 71.412 -1.927 15.053 1.00 0.00 O ATOM 995 CB LEU A 603 70.179 -0.300 12.339 1.00 0.00 C ATOM 996 CG LEU A 603 70.365 0.211 10.904 1.00 0.00 C ATOM 997 CD1 LEU A 603 69.200 1.134 10.541 1.00 0.00 C ATOM 998 CD2 LEU A 603 71.681 0.986 10.782 1.00 0.00 C ATOM 0 H LEU A 603 71.302 -2.093 10.918 1.00 0.00 H new ATOM 0 HA LEU A 603 72.173 -0.414 13.168 1.00 0.00 H new ATOM 0 HB2 LEU A 603 69.291 -0.929 12.392 1.00 0.00 H new ATOM 0 HB3 LEU A 603 70.014 0.543 13.010 1.00 0.00 H new ATOM 0 HG LEU A 603 70.391 -0.641 10.225 1.00 0.00 H new ATOM 0 HD11 LEU A 603 69.329 1.499 9.522 1.00 0.00 H new ATOM 0 HD12 LEU A 603 68.263 0.582 10.613 1.00 0.00 H new ATOM 0 HD13 LEU A 603 69.177 1.979 11.229 1.00 0.00 H new ATOM 0 HD21 LEU A 603 71.800 1.343 9.759 1.00 0.00 H new ATOM 0 HD22 LEU A 603 71.667 1.837 11.463 1.00 0.00 H new ATOM 0 HD23 LEU A 603 72.514 0.331 11.037 1.00 0.00 H new ATOM 1010 N PHE A 604 70.129 -2.986 13.612 1.00 0.00 N ATOM 1011 CA PHE A 604 69.649 -3.947 14.645 1.00 0.00 C ATOM 1012 C PHE A 604 70.761 -4.935 15.003 1.00 0.00 C ATOM 1013 O PHE A 604 70.724 -5.569 16.040 1.00 0.00 O ATOM 1014 CB PHE A 604 68.445 -4.715 14.096 1.00 0.00 C ATOM 1015 CG PHE A 604 67.595 -5.215 15.242 1.00 0.00 C ATOM 1016 CD1 PHE A 604 67.655 -6.561 15.625 1.00 0.00 C ATOM 1017 CD2 PHE A 604 66.747 -4.332 15.921 1.00 0.00 C ATOM 1018 CE1 PHE A 604 66.868 -7.023 16.686 1.00 0.00 C ATOM 1019 CE2 PHE A 604 65.960 -4.794 16.982 1.00 0.00 C ATOM 1020 CZ PHE A 604 66.020 -6.139 17.364 1.00 0.00 C ATOM 0 H PHE A 604 69.741 -3.128 12.680 1.00 0.00 H new ATOM 0 HA PHE A 604 69.362 -3.396 15.541 1.00 0.00 H new ATOM 0 HB2 PHE A 604 67.854 -4.069 13.447 1.00 0.00 H new ATOM 0 HB3 PHE A 604 68.783 -5.554 13.488 1.00 0.00 H new ATOM 0 HD1 PHE A 604 68.309 -7.243 15.101 1.00 0.00 H new ATOM 0 HD2 PHE A 604 66.700 -3.294 15.626 1.00 0.00 H new ATOM 0 HE1 PHE A 604 66.915 -8.061 16.982 1.00 0.00 H new ATOM 0 HE2 PHE A 604 65.306 -4.113 17.506 1.00 0.00 H new ATOM 0 HZ PHE A 604 65.412 -6.495 18.182 1.00 0.00 H new ATOM 1030 N CYS A 605 71.747 -5.075 14.156 1.00 0.00 N ATOM 1031 CA CYS A 605 72.857 -6.029 14.454 1.00 0.00 C ATOM 1032 C CYS A 605 74.185 -5.456 13.942 1.00 0.00 C ATOM 1033 O CYS A 605 74.297 -4.245 13.877 1.00 0.00 O ATOM 1034 CB CYS A 605 72.565 -7.372 13.774 1.00 0.00 C ATOM 1035 SG CYS A 605 73.424 -8.697 14.659 1.00 0.00 S ATOM 1036 OXT CYS A 605 75.071 -6.238 13.632 1.00 0.00 O ATOM 0 H CYS A 605 71.832 -4.572 13.273 1.00 0.00 H new ATOM 0 HA CYS A 605 72.932 -6.179 15.531 1.00 0.00 H new ATOM 0 HB2 CYS A 605 71.492 -7.562 13.766 1.00 0.00 H new ATOM 0 HB3 CYS A 605 72.891 -7.344 12.734 1.00 0.00 H new ATOM 0 HG CYS A 605 73.175 -9.836 14.084 1.00 0.00 H new