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= -4.44! K(o=-4.4!,f=-0.95) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -176:sc= 0 (180deg=0) USER MOD Set 2.1: A 575 CYS SG : rot 178:sc= -4.68! USER MOD Set 2.2: A 578 CYS SG : rot -96:sc= -3.56! USER MOD Set 2.3: A 596 CYS SG : rot 180:sc= -6.35! USER MOD Set 2.4: A 599 CYS SG : rot 113:sc= 0.668 USER MOD Set 3.1: A 549 CYS SG : rot -46:sc= 0.197 USER MOD Set 3.2: A 552 CYS SG : rot 130:sc= 1.01 USER MOD Set 3.3: A 569 HIS : no HD1:sc= -3.85 K(o=-4.3,f=-8.2!) USER MOD Set 3.4: A 572 HIS : no HD1:sc= -1.62! K(o=-4.3!,f=-9.6) USER MOD Single : A 547 SER OG : rot 170:sc= -0.231 USER MOD Single : A 550 SER OG : rot -60:sc= -0.199 USER MOD Single : A 553 GLN : amide:sc= -3.14! C(o=-3.1!,f=-9.8!) USER MOD Single : A 554 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0801) USER MOD Single : A 557 THR OG1 : rot 49:sc= 0.519 USER MOD Single : A 560 CYS SG : rot 16:sc= 0.832 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 564 MET CE :methyl -160:sc= -0.129 (180deg=-0.993) USER MOD Single : A 566 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 567 LYS NZ :NH3+ -105:sc= 0.255 (180deg=-1.57!) USER MOD Single : A 580 LYS NZ :NH3+ 152:sc= -0.052 (180deg=-0.375) USER MOD Single : A 581 GLN : amide:sc= -0.588 K(o=-0.59,f=0) USER MOD Single : A 583 ASN : amide:sc= -1.7 K(o=-1.7,f=-4.4!) USER MOD Single : A 584 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.48) 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= -2.61 K(o=-2.6,f=-0.53) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 595 TYR OH : rot 30:sc= 0 USER MOD Single : A 597 GLN : amide:sc= -4.37! C(o=-4.4!,f=-2.1!) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0432 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 47.426 1.516 -6.859 1.00 0.00 N ATOM 110 CA SER A 547 47.958 1.692 -5.473 1.00 0.00 C ATOM 111 C SER A 547 48.803 2.968 -5.401 1.00 0.00 C ATOM 112 O SER A 547 49.791 3.109 -6.093 1.00 0.00 O ATOM 113 CB SER A 547 48.815 0.484 -5.088 1.00 0.00 C ATOM 114 OG SER A 547 48.154 -0.257 -4.071 1.00 0.00 O ATOM 0 HA SER A 547 47.122 1.774 -4.778 1.00 0.00 H new ATOM 0 HB2 SER A 547 48.987 -0.147 -5.960 1.00 0.00 H new ATOM 0 HB3 SER A 547 49.792 0.814 -4.736 1.00 0.00 H new ATOM 0 HG SER A 547 48.616 -1.111 -3.936 1.00 0.00 H new ATOM 120 N LEU A 548 48.421 3.901 -4.569 1.00 0.00 N ATOM 121 CA LEU A 548 49.200 5.168 -4.459 1.00 0.00 C ATOM 122 C LEU A 548 50.534 4.900 -3.764 1.00 0.00 C ATOM 123 O LEU A 548 50.604 4.183 -2.786 1.00 0.00 O ATOM 124 CB LEU A 548 48.408 6.196 -3.644 1.00 0.00 C ATOM 125 CG LEU A 548 47.457 6.972 -4.562 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.558 5.999 -5.328 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.588 7.910 -3.719 1.00 0.00 C ATOM 0 H LEU A 548 47.604 3.840 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 548 49.382 5.557 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.841 5.693 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 548 49.092 6.885 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 548 48.043 7.553 -5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 548 45.886 6.559 -5.978 1.00 0.00 H new ATOM 0 HD12 LEU A 548 47.174 5.333 -5.932 1.00 0.00 H new ATOM 0 HD13 LEU A 548 45.973 5.411 -4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 548 45.911 8.463 -4.371 1.00 0.00 H new ATOM 0 HD22 LEU A 548 46.008 7.325 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.226 8.611 -3.180 1.00 0.00 H new ATOM 139 N CYS A 549 51.588 5.494 -4.252 1.00 0.00 N ATOM 140 CA CYS A 549 52.918 5.306 -3.618 1.00 0.00 C ATOM 141 C CYS A 549 52.994 6.229 -2.417 1.00 0.00 C ATOM 142 O CYS A 549 53.046 7.434 -2.562 1.00 0.00 O ATOM 143 CB CYS A 549 54.021 5.667 -4.621 1.00 0.00 C ATOM 144 SG CYS A 549 55.428 6.442 -3.767 1.00 0.00 S ATOM 0 H CYS A 549 51.582 6.105 -5.069 1.00 0.00 H new ATOM 0 HA CYS A 549 53.053 4.269 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 549 54.354 4.770 -5.143 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.626 6.347 -5.376 1.00 0.00 H new ATOM 0 HG CYS A 549 54.990 7.347 -2.943 1.00 0.00 H new ATOM 149 N SER A 550 52.991 5.684 -1.234 1.00 0.00 N ATOM 150 CA SER A 550 53.062 6.554 -0.033 1.00 0.00 C ATOM 151 C SER A 550 54.232 7.514 -0.222 1.00 0.00 C ATOM 152 O SER A 550 55.377 7.117 -0.297 1.00 0.00 O ATOM 153 CB SER A 550 53.264 5.709 1.221 1.00 0.00 C ATOM 154 OG SER A 550 52.165 4.821 1.370 1.00 0.00 O ATOM 0 H SER A 550 52.943 4.682 -1.049 1.00 0.00 H new ATOM 0 HA SER A 550 52.133 7.111 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.194 5.146 1.148 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.348 6.352 2.097 1.00 0.00 H new ATOM 0 HG SER A 550 51.336 5.337 1.454 1.00 0.00 H new ATOM 160 N GLY A 551 53.931 8.769 -0.354 1.00 0.00 N ATOM 161 CA GLY A 551 54.989 9.786 -0.604 1.00 0.00 C ATOM 162 C GLY A 551 54.637 10.496 -1.910 1.00 0.00 C ATOM 163 O GLY A 551 54.890 11.672 -2.085 1.00 0.00 O ATOM 0 H GLY A 551 52.983 9.142 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 551 55.039 10.499 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 551 55.968 9.312 -0.676 1.00 0.00 H new ATOM 167 N CYS A 552 54.031 9.773 -2.820 1.00 0.00 N ATOM 168 CA CYS A 552 53.621 10.365 -4.124 1.00 0.00 C ATOM 169 C CYS A 552 52.108 10.562 -4.126 1.00 0.00 C ATOM 170 O CYS A 552 51.589 11.439 -4.787 1.00 0.00 O ATOM 171 CB CYS A 552 53.986 9.404 -5.255 1.00 0.00 C ATOM 172 SG CYS A 552 55.663 9.748 -5.824 1.00 0.00 S ATOM 0 H CYS A 552 53.802 8.785 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 552 54.129 11.319 -4.267 1.00 0.00 H new ATOM 0 HB2 CYS A 552 53.913 8.373 -4.908 1.00 0.00 H new ATOM 0 HB3 CYS A 552 53.282 9.513 -6.080 1.00 0.00 H new ATOM 0 HG CYS A 552 56.343 8.641 -5.864 1.00 0.00 H new ATOM 177 N GLN A 553 51.400 9.734 -3.399 1.00 0.00 N ATOM 178 CA GLN A 553 49.914 9.840 -3.357 1.00 0.00 C ATOM 179 C GLN A 553 49.369 9.705 -4.781 1.00 0.00 C ATOM 180 O GLN A 553 48.338 10.249 -5.127 1.00 0.00 O ATOM 181 CB GLN A 553 49.510 11.187 -2.744 1.00 0.00 C ATOM 182 CG GLN A 553 49.603 11.105 -1.214 1.00 0.00 C ATOM 183 CD GLN A 553 50.925 10.453 -0.797 1.00 0.00 C ATOM 184 OE1 GLN A 553 51.049 9.244 -0.790 1.00 0.00 O ATOM 185 NE2 GLN A 553 51.920 11.210 -0.441 1.00 0.00 N ATOM 0 H GLN A 553 51.793 8.985 -2.830 1.00 0.00 H new ATOM 0 HA GLN A 553 49.496 9.045 -2.739 1.00 0.00 H new ATOM 0 HB2 GLN A 553 50.162 11.977 -3.116 1.00 0.00 H new ATOM 0 HB3 GLN A 553 48.494 11.444 -3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 553 49.531 12.104 -0.784 1.00 0.00 H new ATOM 0 HG3 GLN A 553 48.765 10.528 -0.822 1.00 0.00 H new ATOM 0 HE21 GLN A 553 51.816 12.225 -0.447 1.00 0.00 H new ATOM 0 HE22 GLN A 553 52.804 10.789 -0.156 1.00 0.00 H new ATOM 194 N LYS A 554 50.065 8.958 -5.599 1.00 0.00 N ATOM 195 CA LYS A 554 49.628 8.735 -7.006 1.00 0.00 C ATOM 196 C LYS A 554 49.768 7.241 -7.306 1.00 0.00 C ATOM 197 O LYS A 554 50.708 6.610 -6.860 1.00 0.00 O ATOM 198 CB LYS A 554 50.520 9.537 -7.961 1.00 0.00 C ATOM 199 CG LYS A 554 50.263 11.037 -7.780 1.00 0.00 C ATOM 200 CD LYS A 554 48.838 11.375 -8.227 1.00 0.00 C ATOM 201 CE LYS A 554 48.719 12.880 -8.478 1.00 0.00 C ATOM 202 NZ LYS A 554 48.938 13.616 -7.200 1.00 0.00 N ATOM 0 H LYS A 554 50.933 8.486 -5.345 1.00 0.00 H new ATOM 0 HA LYS A 554 48.596 9.059 -7.140 1.00 0.00 H new ATOM 0 HB2 LYS A 554 51.569 9.313 -7.767 1.00 0.00 H new ATOM 0 HB3 LYS A 554 50.317 9.246 -8.992 1.00 0.00 H new ATOM 0 HG2 LYS A 554 50.402 11.316 -6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 554 50.983 11.612 -8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 554 48.591 10.825 -9.135 1.00 0.00 H new ATOM 0 HD3 LYS A 554 48.124 11.066 -7.463 1.00 0.00 H new ATOM 0 HE2 LYS A 554 49.452 13.195 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 554 47.734 13.115 -8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 48.644 14.607 -7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 48.376 13.174 -6.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 49.946 13.581 -6.948 1.00 0.00 H new ATOM 216 N PRO A 555 48.840 6.671 -8.037 1.00 0.00 N ATOM 217 CA PRO A 555 48.886 5.219 -8.357 1.00 0.00 C ATOM 218 C PRO A 555 50.261 4.731 -8.803 1.00 0.00 C ATOM 219 O PRO A 555 51.068 5.474 -9.329 1.00 0.00 O ATOM 220 CB PRO A 555 47.872 5.099 -9.485 1.00 0.00 C ATOM 221 CG PRO A 555 47.004 6.363 -9.482 1.00 0.00 C ATOM 222 CD PRO A 555 47.685 7.421 -8.600 1.00 0.00 C ATOM 0 HA PRO A 555 48.669 4.603 -7.484 1.00 0.00 H new ATOM 0 HB2 PRO A 555 48.380 4.988 -10.443 1.00 0.00 H new ATOM 0 HB3 PRO A 555 47.253 4.212 -9.348 1.00 0.00 H new ATOM 0 HG2 PRO A 555 46.880 6.739 -10.497 1.00 0.00 H new ATOM 0 HG3 PRO A 555 46.008 6.137 -9.102 1.00 0.00 H new ATOM 0 HD2 PRO A 555 48.006 8.287 -9.179 1.00 0.00 H new ATOM 0 HD3 PRO A 555 47.019 7.789 -7.819 1.00 0.00 H new ATOM 230 N ILE A 556 50.520 3.476 -8.582 1.00 0.00 N ATOM 231 CA ILE A 556 51.826 2.883 -8.963 1.00 0.00 C ATOM 232 C ILE A 556 51.624 1.987 -10.190 1.00 0.00 C ATOM 233 O ILE A 556 51.228 0.842 -10.079 1.00 0.00 O ATOM 234 CB ILE A 556 52.343 2.062 -7.779 1.00 0.00 C ATOM 235 CG1 ILE A 556 52.700 3.012 -6.626 1.00 0.00 C ATOM 236 CG2 ILE A 556 53.583 1.268 -8.198 1.00 0.00 C ATOM 237 CD1 ILE A 556 52.666 2.256 -5.293 1.00 0.00 C ATOM 0 H ILE A 556 49.868 2.824 -8.145 1.00 0.00 H new ATOM 0 HA ILE A 556 52.551 3.659 -9.210 1.00 0.00 H new ATOM 0 HB ILE A 556 51.571 1.365 -7.454 1.00 0.00 H new ATOM 0 HG12 ILE A 556 53.691 3.436 -6.787 1.00 0.00 H new ATOM 0 HG13 ILE A 556 51.997 3.845 -6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 556 53.946 0.686 -7.351 1.00 0.00 H new ATOM 0 HG22 ILE A 556 53.325 0.596 -9.016 1.00 0.00 H new ATOM 0 HG23 ILE A 556 54.362 1.956 -8.526 1.00 0.00 H new ATOM 0 HD11 ILE A 556 52.920 2.938 -4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 556 51.667 1.853 -5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 556 53.387 1.439 -5.320 1.00 0.00 H new ATOM 249 N THR A 557 51.883 2.509 -11.360 1.00 0.00 N ATOM 250 CA THR A 557 51.698 1.704 -12.602 1.00 0.00 C ATOM 251 C THR A 557 52.921 0.810 -12.827 1.00 0.00 C ATOM 252 O THR A 557 53.929 1.236 -13.356 1.00 0.00 O ATOM 253 CB THR A 557 51.515 2.647 -13.795 1.00 0.00 C ATOM 254 OG1 THR A 557 52.567 3.602 -13.808 1.00 0.00 O ATOM 255 CG2 THR A 557 50.169 3.368 -13.677 1.00 0.00 C ATOM 0 H THR A 557 52.216 3.462 -11.509 1.00 0.00 H new ATOM 0 HA THR A 557 50.814 1.075 -12.499 1.00 0.00 H new ATOM 0 HB THR A 557 51.536 2.071 -14.720 1.00 0.00 H new ATOM 0 HG1 THR A 557 53.427 3.143 -13.705 1.00 0.00 H new ATOM 0 HG21 THR A 557 50.040 4.039 -14.526 1.00 0.00 H new ATOM 0 HG22 THR A 557 49.363 2.634 -13.668 1.00 0.00 H new ATOM 0 HG23 THR A 557 50.145 3.945 -12.752 1.00 0.00 H new ATOM 263 N GLY A 558 52.833 -0.428 -12.416 1.00 0.00 N ATOM 264 CA GLY A 558 53.973 -1.375 -12.583 1.00 0.00 C ATOM 265 C GLY A 558 54.204 -2.089 -11.255 1.00 0.00 C ATOM 266 O GLY A 558 53.287 -2.270 -10.477 1.00 0.00 O ATOM 0 H GLY A 558 52.009 -0.827 -11.966 1.00 0.00 H new ATOM 0 HA2 GLY A 558 53.754 -2.098 -13.369 1.00 0.00 H new ATOM 0 HA3 GLY A 558 54.871 -0.837 -12.886 1.00 0.00 H new ATOM 270 N ARG A 559 55.417 -2.483 -10.974 1.00 0.00 N ATOM 271 CA ARG A 559 55.689 -3.166 -9.679 1.00 0.00 C ATOM 272 C ARG A 559 55.327 -2.211 -8.544 1.00 0.00 C ATOM 273 O ARG A 559 55.207 -1.018 -8.746 1.00 0.00 O ATOM 274 CB ARG A 559 57.173 -3.533 -9.595 1.00 0.00 C ATOM 275 CG ARG A 559 57.398 -4.909 -10.230 1.00 0.00 C ATOM 276 CD ARG A 559 57.337 -5.995 -9.150 1.00 0.00 C ATOM 277 NE ARG A 559 55.928 -6.465 -9.001 1.00 0.00 N ATOM 278 CZ ARG A 559 55.664 -7.567 -8.350 1.00 0.00 C ATOM 279 NH1 ARG A 559 54.430 -7.970 -8.232 1.00 0.00 N ATOM 280 NH2 ARG A 559 56.629 -8.265 -7.817 1.00 0.00 N ATOM 0 H ARG A 559 56.227 -2.362 -11.582 1.00 0.00 H new ATOM 0 HA ARG A 559 55.096 -4.077 -9.602 1.00 0.00 H new ATOM 0 HB2 ARG A 559 57.774 -2.782 -10.108 1.00 0.00 H new ATOM 0 HB3 ARG A 559 57.497 -3.544 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 559 56.640 -5.097 -10.991 1.00 0.00 H new ATOM 0 HG3 ARG A 559 58.366 -4.935 -10.731 1.00 0.00 H new ATOM 0 HD2 ARG A 559 57.984 -6.829 -9.420 1.00 0.00 H new ATOM 0 HD3 ARG A 559 57.703 -5.602 -8.202 1.00 0.00 H new ATOM 0 HE ARG A 559 55.167 -5.923 -9.410 1.00 0.00 H new ATOM 0 HH11 ARG A 559 53.674 -7.426 -8.647 1.00 0.00 H new ATOM 0 HH12 ARG A 559 54.221 -8.830 -7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 559 57.595 -7.951 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 559 56.417 -9.124 -7.310 1.00 0.00 H new ATOM 294 N CYS A 560 55.142 -2.716 -7.357 1.00 0.00 N ATOM 295 CA CYS A 560 54.778 -1.819 -6.226 1.00 0.00 C ATOM 296 C CYS A 560 55.171 -2.460 -4.900 1.00 0.00 C ATOM 297 O CYS A 560 54.964 -3.638 -4.676 1.00 0.00 O ATOM 298 CB CYS A 560 53.269 -1.564 -6.247 1.00 0.00 C ATOM 299 SG CYS A 560 52.388 -3.088 -5.823 1.00 0.00 S ATOM 0 H CYS A 560 55.226 -3.705 -7.122 1.00 0.00 H new ATOM 0 HA CYS A 560 55.311 -0.874 -6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 560 53.014 -0.776 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 560 52.962 -1.218 -7.234 1.00 0.00 H new ATOM 0 HG CYS A 560 53.217 -3.933 -5.286 1.00 0.00 H new ATOM 305 N ILE A 561 55.736 -1.684 -4.019 1.00 0.00 N ATOM 306 CA ILE A 561 56.150 -2.223 -2.694 1.00 0.00 C ATOM 307 C ILE A 561 55.000 -2.055 -1.701 1.00 0.00 C ATOM 308 O ILE A 561 54.177 -1.172 -1.839 1.00 0.00 O ATOM 309 CB ILE A 561 57.372 -1.454 -2.183 1.00 0.00 C ATOM 310 CG1 ILE A 561 58.305 -1.123 -3.359 1.00 0.00 C ATOM 311 CG2 ILE A 561 58.118 -2.306 -1.153 1.00 0.00 C ATOM 312 CD1 ILE A 561 58.779 -2.412 -4.037 1.00 0.00 C ATOM 0 H ILE A 561 55.930 -0.693 -4.161 1.00 0.00 H new ATOM 0 HA ILE A 561 56.402 -3.279 -2.795 1.00 0.00 H new ATOM 0 HB ILE A 561 57.046 -0.526 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 561 57.783 -0.494 -4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 561 59.164 -0.554 -3.003 1.00 0.00 H new ATOM 0 HG21 ILE A 561 58.988 -1.759 -0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 561 57.455 -2.530 -0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 561 58.443 -3.237 -1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 561 59.439 -2.164 -4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 561 59.319 -3.025 -3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 561 57.917 -2.965 -4.410 1.00 0.00 H new ATOM 324 N THR A 562 54.945 -2.890 -0.699 1.00 0.00 N ATOM 325 CA THR A 562 53.858 -2.780 0.315 1.00 0.00 C ATOM 326 C THR A 562 54.477 -2.815 1.711 1.00 0.00 C ATOM 327 O THR A 562 54.900 -3.851 2.189 1.00 0.00 O ATOM 328 CB THR A 562 52.880 -3.947 0.158 1.00 0.00 C ATOM 329 OG1 THR A 562 52.318 -3.918 -1.147 1.00 0.00 O ATOM 330 CG2 THR A 562 51.764 -3.825 1.200 1.00 0.00 C ATOM 0 H THR A 562 55.609 -3.647 -0.539 1.00 0.00 H new ATOM 0 HA THR A 562 53.318 -1.844 0.172 1.00 0.00 H new ATOM 0 HB THR A 562 53.409 -4.888 0.306 1.00 0.00 H new ATOM 0 HG1 THR A 562 51.693 -4.665 -1.251 1.00 0.00 H new ATOM 0 HG21 THR A 562 51.068 -4.657 1.087 1.00 0.00 H new ATOM 0 HG22 THR A 562 52.196 -3.847 2.200 1.00 0.00 H new ATOM 0 HG23 THR A 562 51.232 -2.885 1.055 1.00 0.00 H new ATOM 338 N ALA A 563 54.533 -1.689 2.365 1.00 0.00 N ATOM 339 CA ALA A 563 55.124 -1.645 3.732 1.00 0.00 C ATOM 340 C ALA A 563 54.021 -1.895 4.762 1.00 0.00 C ATOM 341 O ALA A 563 53.268 -2.844 4.651 1.00 0.00 O ATOM 342 CB ALA A 563 55.760 -0.271 3.960 1.00 0.00 C ATOM 0 H ALA A 563 54.194 -0.794 2.011 1.00 0.00 H new ATOM 0 HA ALA A 563 55.890 -2.413 3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.194 -0.232 4.959 1.00 0.00 H new ATOM 0 HB2 ALA A 563 56.541 -0.104 3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 563 54.998 0.503 3.866 1.00 0.00 H new ATOM 348 N MET A 564 53.909 -1.050 5.753 1.00 0.00 N ATOM 349 CA MET A 564 52.842 -1.232 6.777 1.00 0.00 C ATOM 350 C MET A 564 51.506 -0.861 6.141 1.00 0.00 C ATOM 351 O MET A 564 50.845 0.074 6.551 1.00 0.00 O ATOM 352 CB MET A 564 53.112 -0.310 7.962 1.00 0.00 C ATOM 353 CG MET A 564 54.408 -0.730 8.659 1.00 0.00 C ATOM 354 SD MET A 564 54.664 0.302 10.123 1.00 0.00 S ATOM 355 CE MET A 564 55.842 -0.783 10.967 1.00 0.00 C ATOM 0 H MET A 564 54.513 -0.240 5.896 1.00 0.00 H new ATOM 0 HA MET A 564 52.824 -2.265 7.126 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.189 0.722 7.621 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.280 -0.352 8.665 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.356 -1.780 8.945 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.251 -0.627 7.976 1.00 0.00 H new ATOM 0 HE1 MET A 564 55.870 -0.535 12.028 1.00 0.00 H new ATOM 0 HE2 MET A 564 55.532 -1.821 10.845 1.00 0.00 H new ATOM 0 HE3 MET A 564 56.834 -0.647 10.537 1.00 0.00 H new ATOM 365 N ALA A 565 51.134 -1.572 5.114 1.00 0.00 N ATOM 366 CA ALA A 565 49.865 -1.274 4.387 1.00 0.00 C ATOM 367 C ALA A 565 50.103 -0.062 3.484 1.00 0.00 C ATOM 368 O ALA A 565 49.300 0.261 2.630 1.00 0.00 O ATOM 369 CB ALA A 565 48.733 -0.975 5.379 1.00 0.00 C ATOM 0 H ALA A 565 51.663 -2.360 4.740 1.00 0.00 H new ATOM 0 HA ALA A 565 49.571 -2.138 3.791 1.00 0.00 H new ATOM 0 HB1 ALA A 565 47.816 -0.760 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 565 48.576 -1.840 6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 565 49.002 -0.112 5.989 1.00 0.00 H new ATOM 375 N LYS A 566 51.219 0.600 3.667 1.00 0.00 N ATOM 376 CA LYS A 566 51.547 1.786 2.829 1.00 0.00 C ATOM 377 C LYS A 566 52.307 1.322 1.587 1.00 0.00 C ATOM 378 O LYS A 566 53.224 0.528 1.673 1.00 0.00 O ATOM 379 CB LYS A 566 52.427 2.746 3.633 1.00 0.00 C ATOM 380 CG LYS A 566 51.563 3.854 4.240 1.00 0.00 C ATOM 381 CD LYS A 566 52.458 4.860 4.969 1.00 0.00 C ATOM 382 CE LYS A 566 52.858 4.296 6.336 1.00 0.00 C ATOM 383 NZ LYS A 566 54.242 4.736 6.671 1.00 0.00 N ATOM 0 H LYS A 566 51.921 0.364 4.369 1.00 0.00 H new ATOM 0 HA LYS A 566 50.630 2.295 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 566 52.946 2.203 4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.191 3.180 2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 566 50.996 4.357 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.839 3.426 4.934 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.348 5.067 4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 566 51.932 5.806 5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 566 52.161 4.639 7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.805 3.207 6.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.513 4.353 7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.902 4.388 5.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 54.278 5.775 6.701 1.00 0.00 H new ATOM 397 N LYS A 567 51.931 1.803 0.434 1.00 0.00 N ATOM 398 CA LYS A 567 52.627 1.382 -0.812 1.00 0.00 C ATOM 399 C LYS A 567 53.725 2.385 -1.152 1.00 0.00 C ATOM 400 O LYS A 567 53.817 3.442 -0.564 1.00 0.00 O ATOM 401 CB LYS A 567 51.619 1.312 -1.958 1.00 0.00 C ATOM 402 CG LYS A 567 50.873 -0.022 -1.896 1.00 0.00 C ATOM 403 CD LYS A 567 50.236 -0.190 -0.512 1.00 0.00 C ATOM 404 CE LYS A 567 49.121 -1.233 -0.585 1.00 0.00 C ATOM 405 NZ LYS A 567 48.886 -1.807 0.770 1.00 0.00 N ATOM 0 H LYS A 567 51.171 2.470 0.302 1.00 0.00 H new ATOM 0 HA LYS A 567 53.075 0.399 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 567 50.913 2.140 -1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 567 52.132 1.411 -2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 567 50.104 -0.057 -2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 567 51.561 -0.844 -2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 567 50.990 -0.499 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 567 49.835 0.763 -0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 567 48.206 -0.776 -0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 567 49.394 -2.024 -1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 49.291 -2.764 0.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.339 -1.204 1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 47.864 -1.855 0.954 1.00 0.00 H new ATOM 419 N PHE A 568 54.559 2.050 -2.095 1.00 0.00 N ATOM 420 CA PHE A 568 55.669 2.966 -2.489 1.00 0.00 C ATOM 421 C PHE A 568 56.118 2.617 -3.902 1.00 0.00 C ATOM 422 O PHE A 568 56.279 1.456 -4.231 1.00 0.00 O ATOM 423 CB PHE A 568 56.871 2.751 -1.558 1.00 0.00 C ATOM 424 CG PHE A 568 56.604 3.315 -0.181 1.00 0.00 C ATOM 425 CD1 PHE A 568 56.918 4.649 0.104 1.00 0.00 C ATOM 426 CD2 PHE A 568 56.061 2.496 0.818 1.00 0.00 C ATOM 427 CE1 PHE A 568 56.689 5.164 1.385 1.00 0.00 C ATOM 428 CE2 PHE A 568 55.828 3.012 2.097 1.00 0.00 C ATOM 429 CZ PHE A 568 56.143 4.345 2.382 1.00 0.00 C ATOM 0 H PHE A 568 54.520 1.174 -2.615 1.00 0.00 H new ATOM 0 HA PHE A 568 55.319 3.997 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 568 57.089 1.686 -1.481 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.754 3.227 -1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 568 57.337 5.281 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 568 55.822 1.465 0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 568 56.933 6.193 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 568 55.405 2.381 2.865 1.00 0.00 H new ATOM 0 HZ PHE A 568 55.965 4.743 3.370 1.00 0.00 H new ATOM 439 N HIS A 569 56.363 3.595 -4.734 1.00 0.00 N ATOM 440 CA HIS A 569 56.851 3.268 -6.101 1.00 0.00 C ATOM 441 C HIS A 569 58.131 2.451 -5.920 1.00 0.00 C ATOM 442 O HIS A 569 58.968 2.799 -5.110 1.00 0.00 O ATOM 443 CB HIS A 569 57.182 4.550 -6.875 1.00 0.00 C ATOM 444 CG HIS A 569 55.935 5.134 -7.483 1.00 0.00 C ATOM 445 ND1 HIS A 569 55.430 6.357 -7.077 1.00 0.00 N ATOM 446 CD2 HIS A 569 55.093 4.688 -8.471 1.00 0.00 C ATOM 447 CE1 HIS A 569 54.331 6.609 -7.811 1.00 0.00 C ATOM 448 NE2 HIS A 569 54.081 5.622 -8.676 1.00 0.00 N ATOM 0 H HIS A 569 56.248 4.588 -4.530 1.00 0.00 H new ATOM 0 HA HIS A 569 56.091 2.721 -6.659 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.643 5.277 -6.206 1.00 0.00 H new ATOM 0 HB3 HIS A 569 57.908 4.332 -7.658 1.00 0.00 H new ATOM 0 HD2 HIS A 569 55.199 3.756 -9.007 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.726 7.498 -7.713 1.00 0.00 H new ATOM 0 HE2 HIS A 569 53.312 5.565 -9.344 1.00 0.00 H new ATOM 456 N PRO A 570 58.289 1.373 -6.641 1.00 0.00 N ATOM 457 CA PRO A 570 59.508 0.527 -6.506 1.00 0.00 C ATOM 458 C PRO A 570 60.803 1.346 -6.564 1.00 0.00 C ATOM 459 O PRO A 570 61.875 0.856 -6.267 1.00 0.00 O ATOM 460 CB PRO A 570 59.376 -0.412 -7.702 1.00 0.00 C ATOM 461 CG PRO A 570 57.917 -0.370 -8.170 1.00 0.00 C ATOM 462 CD PRO A 570 57.280 0.915 -7.632 1.00 0.00 C ATOM 0 HA PRO A 570 59.571 0.015 -5.546 1.00 0.00 H new ATOM 0 HB2 PRO A 570 60.044 -0.103 -8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 570 59.659 -1.427 -7.424 1.00 0.00 H new ATOM 0 HG2 PRO A 570 57.866 -0.393 -9.259 1.00 0.00 H new ATOM 0 HG3 PRO A 570 57.376 -1.244 -7.807 1.00 0.00 H new ATOM 0 HD2 PRO A 570 57.120 1.651 -8.420 1.00 0.00 H new ATOM 0 HD3 PRO A 570 56.311 0.727 -7.170 1.00 0.00 H new ATOM 470 N GLU A 571 60.699 2.597 -6.931 1.00 0.00 N ATOM 471 CA GLU A 571 61.901 3.475 -6.998 1.00 0.00 C ATOM 472 C GLU A 571 61.832 4.524 -5.880 1.00 0.00 C ATOM 473 O GLU A 571 62.818 5.155 -5.553 1.00 0.00 O ATOM 474 CB GLU A 571 61.941 4.180 -8.356 1.00 0.00 C ATOM 475 CG GLU A 571 60.669 5.014 -8.537 1.00 0.00 C ATOM 476 CD GLU A 571 60.789 5.871 -9.799 1.00 0.00 C ATOM 477 OE1 GLU A 571 61.156 7.028 -9.672 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.511 5.358 -10.870 1.00 0.00 O ATOM 0 H GLU A 571 59.823 3.051 -7.189 1.00 0.00 H new ATOM 0 HA GLU A 571 62.800 2.871 -6.874 1.00 0.00 H new ATOM 0 HB2 GLU A 571 62.821 4.821 -8.419 1.00 0.00 H new ATOM 0 HB3 GLU A 571 62.024 3.445 -9.157 1.00 0.00 H new ATOM 0 HG2 GLU A 571 59.801 4.359 -8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 571 60.514 5.651 -7.666 1.00 0.00 H new ATOM 485 N HIS A 572 60.674 4.715 -5.288 1.00 0.00 N ATOM 486 CA HIS A 572 60.550 5.724 -4.191 1.00 0.00 C ATOM 487 C HIS A 572 60.631 5.014 -2.843 1.00 0.00 C ATOM 488 O HIS A 572 60.843 5.632 -1.817 1.00 0.00 O ATOM 489 CB HIS A 572 59.219 6.478 -4.320 1.00 0.00 C ATOM 490 CG HIS A 572 59.252 7.287 -5.590 1.00 0.00 C ATOM 491 ND1 HIS A 572 58.106 7.752 -6.230 1.00 0.00 N ATOM 492 CD2 HIS A 572 60.306 7.714 -6.362 1.00 0.00 C ATOM 493 CE1 HIS A 572 58.504 8.419 -7.330 1.00 0.00 C ATOM 494 NE2 HIS A 572 59.830 8.424 -7.455 1.00 0.00 N ATOM 0 H HIS A 572 59.814 4.217 -5.518 1.00 0.00 H new ATOM 0 HA HIS A 572 61.363 6.446 -4.264 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.386 5.776 -4.339 1.00 0.00 H new ATOM 0 HB3 HIS A 572 59.067 7.129 -3.459 1.00 0.00 H new ATOM 0 HD2 HIS A 572 61.348 7.525 -6.150 1.00 0.00 H new ATOM 0 HE1 HIS A 572 57.829 8.893 -8.027 1.00 0.00 H new ATOM 0 HE2 HIS A 572 60.379 8.858 -8.197 1.00 0.00 H new ATOM 502 N PHE A 573 60.495 3.715 -2.841 1.00 0.00 N ATOM 503 CA PHE A 573 60.599 2.955 -1.569 1.00 0.00 C ATOM 504 C PHE A 573 62.077 2.856 -1.212 1.00 0.00 C ATOM 505 O PHE A 573 62.751 1.914 -1.577 1.00 0.00 O ATOM 506 CB PHE A 573 60.022 1.552 -1.759 1.00 0.00 C ATOM 507 CG PHE A 573 60.053 0.804 -0.444 1.00 0.00 C ATOM 508 CD1 PHE A 573 60.796 -0.377 -0.329 1.00 0.00 C ATOM 509 CD2 PHE A 573 59.340 1.291 0.659 1.00 0.00 C ATOM 510 CE1 PHE A 573 60.825 -1.071 0.886 1.00 0.00 C ATOM 511 CE2 PHE A 573 59.370 0.597 1.874 1.00 0.00 C ATOM 512 CZ PHE A 573 60.111 -0.584 1.987 1.00 0.00 C ATOM 0 H PHE A 573 60.316 3.149 -3.670 1.00 0.00 H new ATOM 0 HA PHE A 573 60.044 3.456 -0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 573 58.998 1.616 -2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 573 60.597 1.011 -2.510 1.00 0.00 H new ATOM 0 HD1 PHE A 573 61.347 -0.753 -1.178 1.00 0.00 H new ATOM 0 HD2 PHE A 573 58.767 2.202 0.572 1.00 0.00 H new ATOM 0 HE1 PHE A 573 61.398 -1.982 0.974 1.00 0.00 H new ATOM 0 HE2 PHE A 573 58.821 0.973 2.724 1.00 0.00 H new ATOM 0 HZ PHE A 573 60.132 -1.120 2.924 1.00 0.00 H new ATOM 522 N VAL A 574 62.589 3.838 -0.531 1.00 0.00 N ATOM 523 CA VAL A 574 64.036 3.823 -0.174 1.00 0.00 C ATOM 524 C VAL A 574 64.217 3.518 1.315 1.00 0.00 C ATOM 525 O VAL A 574 63.269 3.466 2.075 1.00 0.00 O ATOM 526 CB VAL A 574 64.655 5.187 -0.495 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.510 5.480 -1.993 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.939 6.279 0.309 1.00 0.00 C ATOM 0 H VAL A 574 62.070 4.653 -0.204 1.00 0.00 H new ATOM 0 HA VAL A 574 64.533 3.046 -0.754 1.00 0.00 H new ATOM 0 HB VAL A 574 65.712 5.173 -0.229 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.951 6.451 -2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 574 65.022 4.707 -2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.454 5.491 -2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.381 7.249 0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.881 6.290 0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 574 64.045 6.075 1.374 1.00 0.00 H new ATOM 538 N CYS A 575 65.440 3.314 1.726 1.00 0.00 N ATOM 539 CA CYS A 575 65.725 3.007 3.156 1.00 0.00 C ATOM 540 C CYS A 575 65.618 4.283 3.990 1.00 0.00 C ATOM 541 O CYS A 575 66.193 5.300 3.655 1.00 0.00 O ATOM 542 CB CYS A 575 67.147 2.455 3.266 1.00 0.00 C ATOM 543 SG CYS A 575 67.658 2.404 5.004 1.00 0.00 S ATOM 0 H CYS A 575 66.263 3.348 1.124 1.00 0.00 H new ATOM 0 HA CYS A 575 65.006 2.275 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 575 67.192 1.455 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.834 3.079 2.694 1.00 0.00 H new ATOM 0 HG CYS A 575 68.846 1.885 5.092 1.00 0.00 H new ATOM 548 N ALA A 576 64.892 4.237 5.078 1.00 0.00 N ATOM 549 CA ALA A 576 64.758 5.449 5.943 1.00 0.00 C ATOM 550 C ALA A 576 66.086 5.718 6.670 1.00 0.00 C ATOM 551 O ALA A 576 66.110 6.125 7.816 1.00 0.00 O ATOM 552 CB ALA A 576 63.646 5.218 6.970 1.00 0.00 C ATOM 0 H ALA A 576 64.387 3.414 5.405 1.00 0.00 H new ATOM 0 HA ALA A 576 64.509 6.311 5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 576 63.546 6.100 7.602 1.00 0.00 H new ATOM 0 HB2 ALA A 576 62.705 5.034 6.452 1.00 0.00 H new ATOM 0 HB3 ALA A 576 63.895 4.355 7.588 1.00 0.00 H new ATOM 558 N PHE A 577 67.189 5.500 6.000 1.00 0.00 N ATOM 559 CA PHE A 577 68.525 5.743 6.619 1.00 0.00 C ATOM 560 C PHE A 577 69.453 6.320 5.554 1.00 0.00 C ATOM 561 O PHE A 577 69.922 7.437 5.660 1.00 0.00 O ATOM 562 CB PHE A 577 69.103 4.419 7.129 1.00 0.00 C ATOM 563 CG PHE A 577 70.078 4.685 8.254 1.00 0.00 C ATOM 564 CD1 PHE A 577 71.454 4.550 8.034 1.00 0.00 C ATOM 565 CD2 PHE A 577 69.605 5.064 9.517 1.00 0.00 C ATOM 566 CE1 PHE A 577 72.357 4.793 9.076 1.00 0.00 C ATOM 567 CE2 PHE A 577 70.508 5.308 10.558 1.00 0.00 C ATOM 568 CZ PHE A 577 71.884 5.172 10.338 1.00 0.00 C ATOM 0 H PHE A 577 67.220 5.160 5.039 1.00 0.00 H new ATOM 0 HA PHE A 577 68.428 6.437 7.454 1.00 0.00 H new ATOM 0 HB2 PHE A 577 68.299 3.771 7.478 1.00 0.00 H new ATOM 0 HB3 PHE A 577 69.605 3.894 6.317 1.00 0.00 H new ATOM 0 HD1 PHE A 577 71.819 4.258 7.060 1.00 0.00 H new ATOM 0 HD2 PHE A 577 68.544 5.168 9.687 1.00 0.00 H new ATOM 0 HE1 PHE A 577 73.418 4.688 8.906 1.00 0.00 H new ATOM 0 HE2 PHE A 577 70.143 5.601 11.531 1.00 0.00 H new ATOM 0 HZ PHE A 577 72.581 5.359 11.142 1.00 0.00 H new ATOM 578 N CYS A 578 69.705 5.563 4.521 1.00 0.00 N ATOM 579 CA CYS A 578 70.589 6.051 3.423 1.00 0.00 C ATOM 580 C CYS A 578 69.715 6.624 2.305 1.00 0.00 C ATOM 581 O CYS A 578 70.170 7.391 1.479 1.00 0.00 O ATOM 582 CB CYS A 578 71.426 4.888 2.883 1.00 0.00 C ATOM 583 SG CYS A 578 70.386 3.418 2.713 1.00 0.00 S ATOM 0 H CYS A 578 69.334 4.622 4.389 1.00 0.00 H new ATOM 0 HA CYS A 578 71.259 6.824 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.857 5.154 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 578 72.257 4.682 3.557 1.00 0.00 H new ATOM 0 HG CYS A 578 70.524 2.665 3.764 1.00 0.00 H new ATOM 588 N LEU A 579 68.457 6.259 2.290 1.00 0.00 N ATOM 589 CA LEU A 579 67.515 6.772 1.247 1.00 0.00 C ATOM 590 C LEU A 579 68.072 6.508 -0.156 1.00 0.00 C ATOM 591 O LEU A 579 67.665 7.129 -1.119 1.00 0.00 O ATOM 592 CB LEU A 579 67.304 8.279 1.441 1.00 0.00 C ATOM 593 CG LEU A 579 66.722 8.544 2.836 1.00 0.00 C ATOM 594 CD1 LEU A 579 67.826 9.049 3.768 1.00 0.00 C ATOM 595 CD2 LEU A 579 65.618 9.601 2.737 1.00 0.00 C ATOM 0 H LEU A 579 68.037 5.619 2.965 1.00 0.00 H new ATOM 0 HA LEU A 579 66.563 6.252 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.251 8.807 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.629 8.663 0.676 1.00 0.00 H new ATOM 0 HG LEU A 579 66.307 7.618 3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 579 67.409 9.236 4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.612 8.298 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 579 68.244 9.973 3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 579 65.205 9.789 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 579 66.034 10.525 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 579 64.829 9.242 2.077 1.00 0.00 H new ATOM 607 N LYS A 580 68.991 5.587 -0.284 1.00 0.00 N ATOM 608 CA LYS A 580 69.561 5.283 -1.629 1.00 0.00 C ATOM 609 C LYS A 580 68.501 4.563 -2.470 1.00 0.00 C ATOM 610 O LYS A 580 68.172 4.978 -3.564 1.00 0.00 O ATOM 611 CB LYS A 580 70.802 4.393 -1.474 1.00 0.00 C ATOM 612 CG LYS A 580 70.419 3.070 -0.796 1.00 0.00 C ATOM 613 CD LYS A 580 71.673 2.385 -0.245 1.00 0.00 C ATOM 614 CE LYS A 580 71.760 0.956 -0.787 1.00 0.00 C ATOM 615 NZ LYS A 580 71.958 0.996 -2.264 1.00 0.00 N ATOM 0 H LYS A 580 69.371 5.033 0.484 1.00 0.00 H new ATOM 0 HA LYS A 580 69.851 6.209 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 580 71.242 4.196 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.558 4.909 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.711 3.257 0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 580 69.921 2.415 -1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.562 2.947 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.642 2.370 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.586 0.425 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 580 70.849 0.408 -0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.472 0.145 -2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 71.033 1.030 -2.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.508 1.841 -2.518 1.00 0.00 H new ATOM 629 N GLN A 581 67.965 3.490 -1.953 1.00 0.00 N ATOM 630 CA GLN A 581 66.922 2.719 -2.682 1.00 0.00 C ATOM 631 C GLN A 581 66.522 1.535 -1.809 1.00 0.00 C ATOM 632 O GLN A 581 67.261 1.134 -0.930 1.00 0.00 O ATOM 633 CB GLN A 581 67.475 2.206 -4.018 1.00 0.00 C ATOM 634 CG GLN A 581 66.466 2.482 -5.137 1.00 0.00 C ATOM 635 CD GLN A 581 65.947 1.161 -5.704 1.00 0.00 C ATOM 636 OE1 GLN A 581 66.521 0.611 -6.622 1.00 0.00 O ATOM 637 NE2 GLN A 581 64.877 0.625 -5.189 1.00 0.00 N ATOM 0 H GLN A 581 68.212 3.110 -1.039 1.00 0.00 H new ATOM 0 HA GLN A 581 66.062 3.357 -2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 581 68.423 2.695 -4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 581 67.676 1.137 -3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.636 3.074 -4.752 1.00 0.00 H new ATOM 0 HG3 GLN A 581 66.936 3.068 -5.927 1.00 0.00 H new ATOM 0 HE21 GLN A 581 64.395 1.088 -4.418 1.00 0.00 H new ATOM 0 HE22 GLN A 581 64.521 -0.257 -5.557 1.00 0.00 H new ATOM 646 N LEU A 582 65.366 0.974 -2.025 1.00 0.00 N ATOM 647 CA LEU A 582 64.947 -0.175 -1.178 1.00 0.00 C ATOM 648 C LEU A 582 63.860 -0.990 -1.882 1.00 0.00 C ATOM 649 O LEU A 582 63.220 -0.530 -2.808 1.00 0.00 O ATOM 650 CB LEU A 582 64.417 0.360 0.156 1.00 0.00 C ATOM 651 CG LEU A 582 64.661 -0.667 1.259 1.00 0.00 C ATOM 652 CD1 LEU A 582 66.158 -0.754 1.565 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.904 -0.241 2.518 1.00 0.00 C ATOM 0 H LEU A 582 64.700 1.258 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 582 65.803 -0.826 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 582 64.912 1.299 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.351 0.574 0.075 1.00 0.00 H new ATOM 0 HG LEU A 582 64.308 -1.644 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 582 66.326 -1.488 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.696 -1.056 0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.519 0.220 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 582 64.074 -0.971 3.309 1.00 0.00 H new ATOM 0 HD22 LEU A 582 64.260 0.737 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.838 -0.185 2.300 1.00 0.00 H new ATOM 665 N ASN A 583 63.653 -2.202 -1.438 1.00 0.00 N ATOM 666 CA ASN A 583 62.616 -3.073 -2.057 1.00 0.00 C ATOM 667 C ASN A 583 62.163 -4.118 -1.033 1.00 0.00 C ATOM 668 O ASN A 583 62.972 -4.763 -0.393 1.00 0.00 O ATOM 669 CB ASN A 583 63.206 -3.776 -3.285 1.00 0.00 C ATOM 670 CG ASN A 583 62.198 -4.789 -3.837 1.00 0.00 C ATOM 671 OD1 ASN A 583 61.039 -4.474 -4.016 1.00 0.00 O ATOM 672 ND2 ASN A 583 62.594 -6.000 -4.114 1.00 0.00 N ATOM 0 H ASN A 583 64.164 -2.628 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 583 61.762 -2.469 -2.365 1.00 0.00 H new ATOM 0 HB2 ASN A 583 63.454 -3.042 -4.051 1.00 0.00 H new ATOM 0 HB3 ASN A 583 64.133 -4.282 -3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 583 61.930 -6.682 -4.481 1.00 0.00 H new ATOM 0 HD22 ASN A 583 63.567 -6.265 -3.964 1.00 0.00 H new ATOM 679 N LYS A 584 60.876 -4.287 -0.879 1.00 0.00 N ATOM 680 CA LYS A 584 60.347 -5.289 0.097 1.00 0.00 C ATOM 681 C LYS A 584 61.022 -6.644 -0.141 1.00 0.00 C ATOM 682 O LYS A 584 61.144 -7.455 0.758 1.00 0.00 O ATOM 683 CB LYS A 584 58.831 -5.421 -0.109 1.00 0.00 C ATOM 684 CG LYS A 584 58.311 -6.727 0.509 1.00 0.00 C ATOM 685 CD LYS A 584 58.472 -6.686 2.032 1.00 0.00 C ATOM 686 CE LYS A 584 57.537 -5.626 2.621 1.00 0.00 C ATOM 687 NZ LYS A 584 57.123 -6.035 3.993 1.00 0.00 N ATOM 0 H LYS A 584 60.162 -3.770 -1.391 1.00 0.00 H new ATOM 0 HA LYS A 584 60.556 -4.964 1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 584 58.322 -4.570 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 584 58.600 -5.400 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 584 57.262 -6.869 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 584 58.859 -7.576 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 584 58.244 -7.663 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 584 59.506 -6.458 2.292 1.00 0.00 H new ATOM 0 HE2 LYS A 584 58.041 -4.660 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 584 56.660 -5.506 1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 56.996 -5.189 4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 56.227 -6.561 3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 57.857 -6.642 4.411 1.00 0.00 H new ATOM 701 N GLY A 585 61.448 -6.890 -1.351 1.00 0.00 N ATOM 702 CA GLY A 585 62.106 -8.187 -1.685 1.00 0.00 C ATOM 703 C GLY A 585 63.125 -8.582 -0.612 1.00 0.00 C ATOM 704 O GLY A 585 63.229 -9.740 -0.255 1.00 0.00 O ATOM 0 H GLY A 585 61.367 -6.239 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 585 61.351 -8.968 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 585 62.604 -8.107 -2.651 1.00 0.00 H new ATOM 708 N THR A 586 63.883 -7.645 -0.100 1.00 0.00 N ATOM 709 CA THR A 586 64.899 -8.003 0.940 1.00 0.00 C ATOM 710 C THR A 586 65.180 -6.811 1.861 1.00 0.00 C ATOM 711 O THR A 586 66.300 -6.606 2.289 1.00 0.00 O ATOM 712 CB THR A 586 66.208 -8.422 0.253 1.00 0.00 C ATOM 713 OG1 THR A 586 66.575 -7.436 -0.701 1.00 0.00 O ATOM 714 CG2 THR A 586 66.022 -9.768 -0.450 1.00 0.00 C ATOM 0 H THR A 586 63.845 -6.658 -0.353 1.00 0.00 H new ATOM 0 HA THR A 586 64.505 -8.825 1.537 1.00 0.00 H new ATOM 0 HB THR A 586 66.993 -8.518 1.004 1.00 0.00 H new ATOM 0 HG1 THR A 586 67.411 -7.700 -1.139 1.00 0.00 H new ATOM 0 HG21 THR A 586 66.955 -10.057 -0.934 1.00 0.00 H new ATOM 0 HG22 THR A 586 65.743 -10.526 0.282 1.00 0.00 H new ATOM 0 HG23 THR A 586 65.236 -9.681 -1.200 1.00 0.00 H new ATOM 722 N PHE A 587 64.184 -6.030 2.189 1.00 0.00 N ATOM 723 CA PHE A 587 64.431 -4.874 3.098 1.00 0.00 C ATOM 724 C PHE A 587 64.154 -5.293 4.541 1.00 0.00 C ATOM 725 O PHE A 587 63.766 -6.410 4.820 1.00 0.00 O ATOM 726 CB PHE A 587 63.514 -3.691 2.729 1.00 0.00 C ATOM 727 CG PHE A 587 62.253 -3.715 3.571 1.00 0.00 C ATOM 728 CD1 PHE A 587 61.435 -4.853 3.583 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.907 -2.600 4.345 1.00 0.00 C ATOM 730 CE1 PHE A 587 60.276 -4.874 4.367 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.747 -2.622 5.128 1.00 0.00 C ATOM 732 CZ PHE A 587 59.932 -3.759 5.139 1.00 0.00 C ATOM 0 H PHE A 587 63.221 -6.141 1.871 1.00 0.00 H new ATOM 0 HA PHE A 587 65.470 -4.563 2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 587 64.043 -2.751 2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 587 63.254 -3.741 1.672 1.00 0.00 H new ATOM 0 HD1 PHE A 587 61.699 -5.714 2.987 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.536 -1.722 4.338 1.00 0.00 H new ATOM 0 HE1 PHE A 587 59.647 -5.752 4.376 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.481 -1.761 5.724 1.00 0.00 H new ATOM 0 HZ PHE A 587 59.037 -3.776 5.743 1.00 0.00 H new ATOM 742 N LYS A 588 64.332 -4.378 5.445 1.00 0.00 N ATOM 743 CA LYS A 588 64.068 -4.646 6.882 1.00 0.00 C ATOM 744 C LYS A 588 63.426 -3.388 7.464 1.00 0.00 C ATOM 745 O LYS A 588 63.372 -2.365 6.812 1.00 0.00 O ATOM 746 CB LYS A 588 65.387 -4.938 7.607 1.00 0.00 C ATOM 747 CG LYS A 588 65.810 -6.394 7.378 1.00 0.00 C ATOM 748 CD LYS A 588 64.905 -7.332 8.187 1.00 0.00 C ATOM 749 CE LYS A 588 64.068 -8.189 7.235 1.00 0.00 C ATOM 750 NZ LYS A 588 63.376 -9.258 8.009 1.00 0.00 N ATOM 0 H LYS A 588 64.657 -3.432 5.244 1.00 0.00 H new ATOM 0 HA LYS A 588 63.413 -5.509 7.002 1.00 0.00 H new ATOM 0 HB2 LYS A 588 66.165 -4.265 7.246 1.00 0.00 H new ATOM 0 HB3 LYS A 588 65.273 -4.749 8.674 1.00 0.00 H new ATOM 0 HG2 LYS A 588 65.747 -6.638 6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 588 66.850 -6.531 7.675 1.00 0.00 H new ATOM 0 HD2 LYS A 588 65.510 -7.971 8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 588 64.252 -6.751 8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 588 63.337 -7.568 6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 588 64.707 -8.633 6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 62.807 -9.841 7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 64.083 -9.856 8.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 62.755 -8.824 8.722 1.00 0.00 H new ATOM 764 N GLU A 589 62.936 -3.437 8.670 1.00 0.00 N ATOM 765 CA GLU A 589 62.305 -2.218 9.247 1.00 0.00 C ATOM 766 C GLU A 589 62.593 -2.128 10.744 1.00 0.00 C ATOM 767 O GLU A 589 62.784 -3.121 11.420 1.00 0.00 O ATOM 768 CB GLU A 589 60.790 -2.253 9.008 1.00 0.00 C ATOM 769 CG GLU A 589 60.099 -3.041 10.126 1.00 0.00 C ATOM 770 CD GLU A 589 58.747 -3.557 9.628 1.00 0.00 C ATOM 771 OE1 GLU A 589 58.744 -4.491 8.842 1.00 0.00 O ATOM 772 OE2 GLU A 589 57.738 -3.010 10.039 1.00 0.00 O ATOM 0 H GLU A 589 62.944 -4.258 9.276 1.00 0.00 H new ATOM 0 HA GLU A 589 62.726 -1.340 8.757 1.00 0.00 H new ATOM 0 HB2 GLU A 589 60.396 -1.237 8.971 1.00 0.00 H new ATOM 0 HB3 GLU A 589 60.577 -2.713 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 589 60.726 -3.876 10.438 1.00 0.00 H new ATOM 0 HG3 GLU A 589 59.958 -2.405 11.000 1.00 0.00 H new ATOM 779 N GLN A 590 62.615 -0.932 11.254 1.00 0.00 N ATOM 780 CA GLN A 590 62.875 -0.721 12.700 1.00 0.00 C ATOM 781 C GLN A 590 62.251 0.612 13.100 1.00 0.00 C ATOM 782 O GLN A 590 62.156 1.516 12.300 1.00 0.00 O ATOM 783 CB GLN A 590 64.385 -0.676 12.946 1.00 0.00 C ATOM 784 CG GLN A 590 64.671 -0.772 14.447 1.00 0.00 C ATOM 785 CD GLN A 590 64.432 -2.204 14.929 1.00 0.00 C ATOM 786 OE1 GLN A 590 63.914 -2.417 16.007 1.00 0.00 O ATOM 787 NE2 GLN A 590 64.791 -3.201 14.171 1.00 0.00 N ATOM 0 H GLN A 590 62.461 -0.077 10.720 1.00 0.00 H new ATOM 0 HA GLN A 590 62.446 -1.533 13.288 1.00 0.00 H new ATOM 0 HB2 GLN A 590 64.873 -1.497 12.421 1.00 0.00 H new ATOM 0 HB3 GLN A 590 64.800 0.249 12.546 1.00 0.00 H new ATOM 0 HG2 GLN A 590 65.701 -0.477 14.650 1.00 0.00 H new ATOM 0 HG3 GLN A 590 64.028 -0.082 14.994 1.00 0.00 H new ATOM 0 HE21 GLN A 590 65.226 -3.023 13.266 1.00 0.00 H new ATOM 0 HE22 GLN A 590 64.637 -4.160 14.483 1.00 0.00 H new ATOM 796 N ASN A 591 61.826 0.745 14.324 1.00 0.00 N ATOM 797 CA ASN A 591 61.212 2.031 14.769 1.00 0.00 C ATOM 798 C ASN A 591 60.056 2.430 13.836 1.00 0.00 C ATOM 799 O ASN A 591 59.653 3.577 13.805 1.00 0.00 O ATOM 800 CB ASN A 591 62.279 3.131 14.759 1.00 0.00 C ATOM 801 CG ASN A 591 63.208 2.957 15.961 1.00 0.00 C ATOM 802 OD1 ASN A 591 62.781 3.050 17.095 1.00 0.00 O ATOM 803 ND2 ASN A 591 64.472 2.707 15.760 1.00 0.00 N ATOM 0 H ASN A 591 61.876 0.019 15.039 1.00 0.00 H new ATOM 0 HA ASN A 591 60.818 1.903 15.777 1.00 0.00 H new ATOM 0 HB2 ASN A 591 62.853 3.086 13.834 1.00 0.00 H new ATOM 0 HB3 ASN A 591 61.805 4.112 14.792 1.00 0.00 H new ATOM 0 HD21 ASN A 591 65.101 2.590 16.554 1.00 0.00 H new ATOM 0 HD22 ASN A 591 64.831 2.629 14.809 1.00 0.00 H new ATOM 810 N ASP A 592 59.517 1.494 13.085 1.00 0.00 N ATOM 811 CA ASP A 592 58.376 1.810 12.163 1.00 0.00 C ATOM 812 C ASP A 592 58.884 2.473 10.875 1.00 0.00 C ATOM 813 O ASP A 592 58.206 3.290 10.282 1.00 0.00 O ATOM 814 CB ASP A 592 57.385 2.752 12.860 1.00 0.00 C ATOM 815 CG ASP A 592 55.967 2.484 12.349 1.00 0.00 C ATOM 816 OD1 ASP A 592 55.260 1.727 12.993 1.00 0.00 O ATOM 817 OD2 ASP A 592 55.611 3.044 11.325 1.00 0.00 O ATOM 0 H ASP A 592 59.821 0.520 13.072 1.00 0.00 H new ATOM 0 HA ASP A 592 57.877 0.875 11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 592 57.426 2.604 13.939 1.00 0.00 H new ATOM 0 HB3 ASP A 592 57.660 3.789 12.670 1.00 0.00 H new ATOM 822 N LYS A 593 60.060 2.122 10.426 1.00 0.00 N ATOM 823 CA LYS A 593 60.588 2.729 9.166 1.00 0.00 C ATOM 824 C LYS A 593 61.424 1.681 8.420 1.00 0.00 C ATOM 825 O LYS A 593 61.968 0.777 9.022 1.00 0.00 O ATOM 826 CB LYS A 593 61.446 3.969 9.475 1.00 0.00 C ATOM 827 CG LYS A 593 61.753 4.061 10.975 1.00 0.00 C ATOM 828 CD LYS A 593 62.295 5.456 11.305 1.00 0.00 C ATOM 829 CE LYS A 593 61.158 6.342 11.821 1.00 0.00 C ATOM 830 NZ LYS A 593 61.676 7.716 12.074 1.00 0.00 N ATOM 0 H LYS A 593 60.677 1.444 10.874 1.00 0.00 H new ATOM 0 HA LYS A 593 59.751 3.046 8.543 1.00 0.00 H new ATOM 0 HB2 LYS A 593 62.378 3.921 8.911 1.00 0.00 H new ATOM 0 HB3 LYS A 593 60.923 4.869 9.151 1.00 0.00 H new ATOM 0 HG2 LYS A 593 60.851 3.864 11.554 1.00 0.00 H new ATOM 0 HG3 LYS A 593 62.483 3.301 11.254 1.00 0.00 H new ATOM 0 HD2 LYS A 593 63.082 5.383 12.056 1.00 0.00 H new ATOM 0 HD3 LYS A 593 62.743 5.902 10.417 1.00 0.00 H new ATOM 0 HE2 LYS A 593 60.349 6.375 11.092 1.00 0.00 H new ATOM 0 HE3 LYS A 593 60.744 5.923 12.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 60.904 8.319 12.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 62.434 7.676 12.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 62.051 8.114 11.189 1.00 0.00 H new ATOM 844 N PRO A 594 61.511 1.793 7.114 1.00 0.00 N ATOM 845 CA PRO A 594 62.279 0.816 6.285 1.00 0.00 C ATOM 846 C PRO A 594 63.786 0.914 6.481 1.00 0.00 C ATOM 847 O PRO A 594 64.316 1.942 6.851 1.00 0.00 O ATOM 848 CB PRO A 594 61.910 1.243 4.870 1.00 0.00 C ATOM 849 CG PRO A 594 61.406 2.681 4.948 1.00 0.00 C ATOM 850 CD PRO A 594 60.859 2.900 6.361 1.00 0.00 C ATOM 0 HA PRO A 594 62.038 -0.216 6.538 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.775 1.174 4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 594 61.142 0.588 4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 594 62.213 3.382 4.736 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.628 2.856 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 594 61.129 3.879 6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 594 59.772 2.832 6.394 1.00 0.00 H new ATOM 858 N TYR A 595 64.464 -0.160 6.211 1.00 0.00 N ATOM 859 CA TYR A 595 65.944 -0.196 6.348 1.00 0.00 C ATOM 860 C TYR A 595 66.461 -1.374 5.527 1.00 0.00 C ATOM 861 O TYR A 595 66.033 -2.493 5.719 1.00 0.00 O ATOM 862 CB TYR A 595 66.324 -0.415 7.819 1.00 0.00 C ATOM 863 CG TYR A 595 66.013 0.822 8.627 1.00 0.00 C ATOM 864 CD1 TYR A 595 66.690 2.017 8.365 1.00 0.00 C ATOM 865 CD2 TYR A 595 65.047 0.772 9.637 1.00 0.00 C ATOM 866 CE1 TYR A 595 66.399 3.164 9.113 1.00 0.00 C ATOM 867 CE2 TYR A 595 64.758 1.918 10.385 1.00 0.00 C ATOM 868 CZ TYR A 595 65.434 3.114 10.123 1.00 0.00 C ATOM 869 OH TYR A 595 65.147 4.245 10.859 1.00 0.00 O ATOM 0 H TYR A 595 64.047 -1.035 5.894 1.00 0.00 H new ATOM 0 HA TYR A 595 66.376 0.743 6.002 1.00 0.00 H new ATOM 0 HB2 TYR A 595 65.777 -1.268 8.221 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.385 -0.652 7.897 1.00 0.00 H new ATOM 0 HD1 TYR A 595 67.437 2.055 7.586 1.00 0.00 H new ATOM 0 HD2 TYR A 595 64.524 -0.151 9.839 1.00 0.00 H new ATOM 0 HE1 TYR A 595 66.920 4.088 8.910 1.00 0.00 H new ATOM 0 HE2 TYR A 595 64.012 1.879 11.165 1.00 0.00 H new ATOM 0 HH TYR A 595 65.296 5.041 10.307 1.00 0.00 H new ATOM 879 N CYS A 596 67.373 -1.149 4.618 1.00 0.00 N ATOM 880 CA CYS A 596 67.892 -2.290 3.811 1.00 0.00 C ATOM 881 C CYS A 596 68.362 -3.379 4.767 1.00 0.00 C ATOM 882 O CYS A 596 68.894 -3.096 5.821 1.00 0.00 O ATOM 883 CB CYS A 596 69.070 -1.840 2.938 1.00 0.00 C ATOM 884 SG CYS A 596 68.959 -0.065 2.609 1.00 0.00 S ATOM 0 H CYS A 596 67.776 -0.237 4.402 1.00 0.00 H new ATOM 0 HA CYS A 596 67.101 -2.663 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 596 70.011 -2.067 3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 596 69.068 -2.393 1.998 1.00 0.00 H new ATOM 0 HG CYS A 596 69.964 0.303 1.871 1.00 0.00 H new ATOM 889 N GLN A 597 68.176 -4.617 4.411 1.00 0.00 N ATOM 890 CA GLN A 597 68.625 -5.720 5.304 1.00 0.00 C ATOM 891 C GLN A 597 70.074 -5.442 5.706 1.00 0.00 C ATOM 892 O GLN A 597 70.471 -5.659 6.832 1.00 0.00 O ATOM 893 CB GLN A 597 68.503 -7.044 4.539 1.00 0.00 C ATOM 894 CG GLN A 597 69.711 -7.955 4.806 1.00 0.00 C ATOM 895 CD GLN A 597 69.783 -8.330 6.292 1.00 0.00 C ATOM 896 OE1 GLN A 597 70.783 -8.845 6.749 1.00 0.00 O ATOM 897 NE2 GLN A 597 68.762 -8.094 7.070 1.00 0.00 N ATOM 0 H GLN A 597 67.733 -4.914 3.541 1.00 0.00 H new ATOM 0 HA GLN A 597 68.015 -5.784 6.205 1.00 0.00 H new ATOM 0 HB2 GLN A 597 67.587 -7.555 4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 597 68.425 -6.843 3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 597 69.634 -8.858 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 597 70.629 -7.448 4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 597 67.920 -7.661 6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 597 68.806 -8.342 8.058 1.00 0.00 H new ATOM 906 N ASN A 598 70.849 -4.927 4.790 1.00 0.00 N ATOM 907 CA ASN A 598 72.265 -4.588 5.099 1.00 0.00 C ATOM 908 C ASN A 598 72.272 -3.449 6.120 1.00 0.00 C ATOM 909 O ASN A 598 73.065 -3.433 7.040 1.00 0.00 O ATOM 910 CB ASN A 598 72.969 -4.152 3.811 1.00 0.00 C ATOM 911 CG ASN A 598 74.445 -3.865 4.094 1.00 0.00 C ATOM 912 OD1 ASN A 598 75.315 -4.556 3.603 1.00 0.00 O ATOM 913 ND2 ASN A 598 74.766 -2.870 4.870 1.00 0.00 N ATOM 0 H ASN A 598 70.558 -4.726 3.833 1.00 0.00 H new ATOM 0 HA ASN A 598 72.789 -5.451 5.509 1.00 0.00 H new ATOM 0 HB2 ASN A 598 72.880 -4.933 3.056 1.00 0.00 H new ATOM 0 HB3 ASN A 598 72.488 -3.261 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 598 75.747 -2.671 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 598 74.036 -2.289 5.283 1.00 0.00 H new ATOM 920 N CYS A 599 71.367 -2.514 5.978 1.00 0.00 N ATOM 921 CA CYS A 599 71.287 -1.391 6.954 1.00 0.00 C ATOM 922 C CYS A 599 70.789 -1.961 8.279 1.00 0.00 C ATOM 923 O CYS A 599 71.467 -1.899 9.276 1.00 0.00 O ATOM 924 CB CYS A 599 70.305 -0.326 6.453 1.00 0.00 C ATOM 925 SG CYS A 599 71.181 0.887 5.433 1.00 0.00 S ATOM 0 H CYS A 599 70.679 -2.482 5.225 1.00 0.00 H new ATOM 0 HA CYS A 599 72.266 -0.927 7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.510 -0.795 5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 599 69.831 0.172 7.299 1.00 0.00 H new ATOM 0 HG CYS A 599 70.782 0.786 4.200 1.00 0.00 H new ATOM 930 N PHE A 600 69.616 -2.549 8.281 1.00 0.00 N ATOM 931 CA PHE A 600 69.071 -3.165 9.531 1.00 0.00 C ATOM 932 C PHE A 600 70.165 -4.033 10.149 1.00 0.00 C ATOM 933 O PHE A 600 70.434 -3.975 11.331 1.00 0.00 O ATOM 934 CB PHE A 600 67.859 -4.026 9.157 1.00 0.00 C ATOM 935 CG PHE A 600 67.480 -4.947 10.295 1.00 0.00 C ATOM 936 CD1 PHE A 600 66.468 -4.577 11.190 1.00 0.00 C ATOM 937 CD2 PHE A 600 68.130 -6.179 10.445 1.00 0.00 C ATOM 938 CE1 PHE A 600 66.108 -5.438 12.233 1.00 0.00 C ATOM 939 CE2 PHE A 600 67.771 -7.038 11.490 1.00 0.00 C ATOM 940 CZ PHE A 600 66.759 -6.668 12.383 1.00 0.00 C ATOM 0 H PHE A 600 69.010 -2.629 7.465 1.00 0.00 H new ATOM 0 HA PHE A 600 68.763 -2.403 10.247 1.00 0.00 H new ATOM 0 HB2 PHE A 600 67.015 -3.384 8.907 1.00 0.00 H new ATOM 0 HB3 PHE A 600 68.086 -4.614 8.268 1.00 0.00 H new ATOM 0 HD1 PHE A 600 65.966 -3.628 11.075 1.00 0.00 H new ATOM 0 HD2 PHE A 600 68.909 -6.466 9.754 1.00 0.00 H new ATOM 0 HE1 PHE A 600 65.327 -5.153 12.923 1.00 0.00 H new ATOM 0 HE2 PHE A 600 68.275 -7.986 11.607 1.00 0.00 H new ATOM 0 HZ PHE A 600 66.480 -7.332 13.188 1.00 0.00 H new ATOM 950 N LEU A 601 70.814 -4.812 9.332 1.00 0.00 N ATOM 951 CA LEU A 601 71.925 -5.672 9.817 1.00 0.00 C ATOM 952 C LEU A 601 72.991 -4.765 10.444 1.00 0.00 C ATOM 953 O LEU A 601 73.728 -5.158 11.323 1.00 0.00 O ATOM 954 CB LEU A 601 72.501 -6.416 8.609 1.00 0.00 C ATOM 955 CG LEU A 601 73.734 -7.226 9.007 1.00 0.00 C ATOM 956 CD1 LEU A 601 73.298 -8.488 9.755 1.00 0.00 C ATOM 957 CD2 LEU A 601 74.494 -7.616 7.738 1.00 0.00 C ATOM 0 H LEU A 601 70.618 -4.890 8.334 1.00 0.00 H new ATOM 0 HA LEU A 601 71.584 -6.392 10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 601 71.744 -7.079 8.190 1.00 0.00 H new ATOM 0 HB3 LEU A 601 72.766 -5.702 7.829 1.00 0.00 H new ATOM 0 HG LEU A 601 74.377 -6.632 9.657 1.00 0.00 H new ATOM 0 HD11 LEU A 601 74.178 -9.065 10.039 1.00 0.00 H new ATOM 0 HD12 LEU A 601 72.744 -8.207 10.651 1.00 0.00 H new ATOM 0 HD13 LEU A 601 72.661 -9.092 9.109 1.00 0.00 H new ATOM 0 HD21 LEU A 601 75.377 -8.195 8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 601 73.848 -8.216 7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 601 74.799 -6.715 7.205 1.00 0.00 H new ATOM 969 N LYS A 602 73.054 -3.546 9.983 1.00 0.00 N ATOM 970 CA LYS A 602 74.038 -2.561 10.513 1.00 0.00 C ATOM 971 C LYS A 602 73.441 -1.814 11.712 1.00 0.00 C ATOM 972 O LYS A 602 74.129 -1.503 12.663 1.00 0.00 O ATOM 973 CB LYS A 602 74.351 -1.550 9.407 1.00 0.00 C ATOM 974 CG LYS A 602 75.844 -1.225 9.402 1.00 0.00 C ATOM 975 CD LYS A 602 76.638 -2.422 8.866 1.00 0.00 C ATOM 976 CE LYS A 602 76.457 -2.528 7.350 1.00 0.00 C ATOM 977 NZ LYS A 602 77.539 -3.379 6.779 1.00 0.00 N ATOM 0 H LYS A 602 72.451 -3.184 9.244 1.00 0.00 H new ATOM 0 HA LYS A 602 74.942 -3.081 10.830 1.00 0.00 H new ATOM 0 HB2 LYS A 602 74.055 -1.955 8.439 1.00 0.00 H new ATOM 0 HB3 LYS A 602 73.773 -0.639 9.562 1.00 0.00 H new ATOM 0 HG2 LYS A 602 76.032 -0.347 8.784 1.00 0.00 H new ATOM 0 HG3 LYS A 602 76.175 -0.981 10.411 1.00 0.00 H new ATOM 0 HD2 LYS A 602 77.695 -2.307 9.108 1.00 0.00 H new ATOM 0 HD3 LYS A 602 76.299 -3.340 9.347 1.00 0.00 H new ATOM 0 HE2 LYS A 602 75.482 -2.957 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 602 76.484 -1.536 6.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 77.457 -3.396 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 78.465 -2.989 7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 77.451 -4.347 7.149 1.00 0.00 H new ATOM 991 N LEU A 603 72.171 -1.505 11.660 1.00 0.00 N ATOM 992 CA LEU A 603 71.531 -0.761 12.784 1.00 0.00 C ATOM 993 C LEU A 603 71.109 -1.740 13.880 1.00 0.00 C ATOM 994 O LEU A 603 71.497 -1.613 15.025 1.00 0.00 O ATOM 995 CB LEU A 603 70.287 -0.014 12.279 1.00 0.00 C ATOM 996 CG LEU A 603 70.509 0.519 10.857 1.00 0.00 C ATOM 997 CD1 LEU A 603 69.314 1.384 10.448 1.00 0.00 C ATOM 998 CD2 LEU A 603 71.787 1.363 10.799 1.00 0.00 C ATOM 0 H LEU A 603 71.549 -1.737 10.886 1.00 0.00 H new ATOM 0 HA LEU A 603 72.250 -0.046 13.184 1.00 0.00 H new ATOM 0 HB2 LEU A 603 69.426 -0.683 12.291 1.00 0.00 H new ATOM 0 HB3 LEU A 603 70.057 0.813 12.950 1.00 0.00 H new ATOM 0 HG LEU A 603 70.609 -0.325 10.174 1.00 0.00 H new ATOM 0 HD11 LEU A 603 69.469 1.764 9.438 1.00 0.00 H new ATOM 0 HD12 LEU A 603 68.404 0.784 10.474 1.00 0.00 H new ATOM 0 HD13 LEU A 603 69.217 2.221 11.140 1.00 0.00 H new ATOM 0 HD21 LEU A 603 71.932 1.735 9.785 1.00 0.00 H new ATOM 0 HD22 LEU A 603 71.698 2.206 11.485 1.00 0.00 H new ATOM 0 HD23 LEU A 603 72.641 0.750 11.086 1.00 0.00 H new ATOM 1010 N PHE A 604 70.305 -2.707 13.535 1.00 0.00 N ATOM 1011 CA PHE A 604 69.833 -3.696 14.545 1.00 0.00 C ATOM 1012 C PHE A 604 70.976 -4.633 14.937 1.00 0.00 C ATOM 1013 O PHE A 604 70.940 -5.264 15.976 1.00 0.00 O ATOM 1014 CB PHE A 604 68.687 -4.516 13.951 1.00 0.00 C ATOM 1015 CG PHE A 604 67.873 -5.130 15.067 1.00 0.00 C ATOM 1016 CD1 PHE A 604 66.997 -4.334 15.814 1.00 0.00 C ATOM 1017 CD2 PHE A 604 67.994 -6.496 15.353 1.00 0.00 C ATOM 1018 CE1 PHE A 604 66.243 -4.902 16.848 1.00 0.00 C ATOM 1019 CE2 PHE A 604 67.240 -7.064 16.387 1.00 0.00 C ATOM 1020 CZ PHE A 604 66.364 -6.267 17.134 1.00 0.00 C ATOM 0 H PHE A 604 69.952 -2.856 12.590 1.00 0.00 H new ATOM 0 HA PHE A 604 69.488 -3.164 15.432 1.00 0.00 H new ATOM 0 HB2 PHE A 604 68.054 -3.880 13.332 1.00 0.00 H new ATOM 0 HB3 PHE A 604 69.083 -5.298 13.303 1.00 0.00 H new ATOM 0 HD1 PHE A 604 66.903 -3.281 15.593 1.00 0.00 H new ATOM 0 HD2 PHE A 604 68.669 -7.111 14.776 1.00 0.00 H new ATOM 0 HE1 PHE A 604 65.568 -4.287 17.425 1.00 0.00 H new ATOM 0 HE2 PHE A 604 67.334 -8.117 16.608 1.00 0.00 H new ATOM 0 HZ PHE A 604 65.782 -6.705 17.931 1.00 0.00 H new ATOM 1030 N CYS A 605 71.987 -4.736 14.115 1.00 0.00 N ATOM 1031 CA CYS A 605 73.129 -5.641 14.446 1.00 0.00 C ATOM 1032 C CYS A 605 74.447 -5.003 13.989 1.00 0.00 C ATOM 1033 O CYS A 605 75.375 -5.740 13.693 1.00 0.00 O ATOM 1034 CB CYS A 605 72.924 -6.989 13.743 1.00 0.00 C ATOM 1035 SG CYS A 605 73.815 -8.281 14.645 1.00 0.00 S ATOM 1036 OXT CYS A 605 74.509 -3.787 13.949 1.00 0.00 O ATOM 0 H CYS A 605 72.072 -4.234 13.231 1.00 0.00 H new ATOM 0 HA CYS A 605 73.172 -5.798 15.524 1.00 0.00 H new ATOM 0 HB2 CYS A 605 71.862 -7.229 13.697 1.00 0.00 H new ATOM 0 HB3 CYS A 605 73.283 -6.934 12.715 1.00 0.00 H new ATOM 0 HG CYS A 605 73.640 -9.424 14.051 1.00 0.00 H new