USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=22 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= -0.0609 X(o=-0.12,f=-0.059) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -168:sc= -0.0638 (180deg=0) USER MOD Set 2.1: A 583 ASN : amide:sc= 0.403 K(o=1.5,f=0.44) USER MOD Set 2.2: A 586 THR OG1 : rot -61:sc= 1.09 USER MOD Set 3.1: A 575 CYS SG : rot 176:sc= -4.49! USER MOD Set 3.2: A 578 CYS SG : rot -101:sc= -3.71! USER MOD Set 3.3: A 596 CYS SG : rot 180:sc= -6.46! USER MOD Set 3.4: A 599 CYS SG : rot 116:sc= 0.79 USER MOD Set 4.1: A 549 CYS SG : rot -48:sc= 0.502 USER MOD Set 4.2: A 552 CYS SG : rot 131:sc= 0.878 USER MOD Set 4.3: A 569 HIS : no HD1:sc= -3.69 K(o=-3.8,f=-8.7!) USER MOD Set 4.4: A 572 HIS : no HD1:sc= -1.53 K(o=-3.8,f=-8.4) USER MOD Single : A 547 SER OG : rot 170:sc= -0.229 USER MOD Single : A 550 SER OG : rot -60:sc= -0.2 USER MOD Single : A 553 GLN : amide:sc= -5.47! K(o=-5.5!,f=-2.3) USER MOD Single : A 554 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.047) USER MOD Single : A 557 THR OG1 : rot 44:sc= 0.374 USER MOD Single : A 560 CYS SG : rot 24:sc= 0.696 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 564 MET CE :methyl -117:sc= -0.0409 (180deg=-0.267) USER MOD Single : A 566 LYS NZ :NH3+ -145:sc= -0.02 (180deg=-0.585) USER MOD Single : A 567 LYS NZ :NH3+ -107:sc= -0.252 (180deg=-2.42!) USER MOD Single : A 580 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00311) USER MOD Single : A 581 GLN : amide:sc= -0.59 K(o=-0.59,f=0) USER MOD Single : A 584 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.433) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 GLN : amide:sc= -2.6 K(o=-2.6,f=-0.5) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 593 LYS NZ :NH3+ 144:sc= 0.709 (180deg=-2.09!) USER MOD Single : A 595 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 GLN : amide:sc= -4.06! C(o=-4.1!,f=-2!) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0434 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 48.700 0.319 -8.590 1.00 0.00 N ATOM 110 CA SER A 547 49.050 0.601 -7.166 1.00 0.00 C ATOM 111 C SER A 547 49.838 1.908 -7.098 1.00 0.00 C ATOM 112 O SER A 547 50.884 2.039 -7.701 1.00 0.00 O ATOM 113 CB SER A 547 49.906 -0.542 -6.614 1.00 0.00 C ATOM 114 OG SER A 547 49.148 -1.282 -5.667 1.00 0.00 O ATOM 0 HA SER A 547 48.140 0.687 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 547 50.231 -1.193 -7.426 1.00 0.00 H new ATOM 0 HB3 SER A 547 50.806 -0.144 -6.145 1.00 0.00 H new ATOM 0 HG SER A 547 49.629 -2.103 -5.432 1.00 0.00 H new ATOM 120 N LEU A 548 49.346 2.880 -6.377 1.00 0.00 N ATOM 121 CA LEU A 548 50.073 4.178 -6.286 1.00 0.00 C ATOM 122 C LEU A 548 51.351 4.001 -5.468 1.00 0.00 C ATOM 123 O LEU A 548 51.362 3.342 -4.448 1.00 0.00 O ATOM 124 CB LEU A 548 49.187 5.229 -5.611 1.00 0.00 C ATOM 125 CG LEU A 548 48.310 5.923 -6.660 1.00 0.00 C ATOM 126 CD1 LEU A 548 47.497 4.882 -7.433 1.00 0.00 C ATOM 127 CD2 LEU A 548 47.357 6.899 -5.963 1.00 0.00 C ATOM 0 H LEU A 548 48.475 2.831 -5.849 1.00 0.00 H new ATOM 0 HA LEU A 548 50.326 4.509 -7.293 1.00 0.00 H new ATOM 0 HB2 LEU A 548 48.560 4.757 -4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 548 49.807 5.965 -5.098 1.00 0.00 H new ATOM 0 HG LEU A 548 48.948 6.467 -7.356 1.00 0.00 H new ATOM 0 HD11 LEU A 548 46.877 5.383 -8.176 1.00 0.00 H new ATOM 0 HD12 LEU A 548 48.174 4.190 -7.933 1.00 0.00 H new ATOM 0 HD13 LEU A 548 46.860 4.331 -6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 548 46.733 7.393 -6.708 1.00 0.00 H new ATOM 0 HD22 LEU A 548 46.724 6.353 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.935 7.647 -5.420 1.00 0.00 H new ATOM 139 N CYS A 549 52.421 4.605 -5.903 1.00 0.00 N ATOM 140 CA CYS A 549 53.700 4.502 -5.154 1.00 0.00 C ATOM 141 C CYS A 549 53.639 5.478 -3.994 1.00 0.00 C ATOM 142 O CYS A 549 53.637 6.677 -4.191 1.00 0.00 O ATOM 143 CB CYS A 549 54.866 4.867 -6.080 1.00 0.00 C ATOM 144 SG CYS A 549 56.177 5.719 -5.151 1.00 0.00 S ATOM 0 H CYS A 549 52.463 5.169 -6.752 1.00 0.00 H new ATOM 0 HA CYS A 549 53.850 3.487 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 549 55.267 3.965 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 549 54.510 5.507 -6.887 1.00 0.00 H new ATOM 0 HG CYS A 549 55.651 6.657 -4.420 1.00 0.00 H new ATOM 149 N SER A 550 53.579 4.985 -2.789 1.00 0.00 N ATOM 150 CA SER A 550 53.516 5.909 -1.631 1.00 0.00 C ATOM 151 C SER A 550 54.663 6.905 -1.771 1.00 0.00 C ATOM 152 O SER A 550 55.824 6.554 -1.695 1.00 0.00 O ATOM 153 CB SER A 550 53.641 5.134 -0.323 1.00 0.00 C ATOM 154 OG SER A 550 52.614 4.155 -0.258 1.00 0.00 O ATOM 0 H SER A 550 53.571 3.991 -2.560 1.00 0.00 H new ATOM 0 HA SER A 550 52.559 6.431 -1.614 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.619 4.657 -0.262 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.565 5.814 0.525 1.00 0.00 H new ATOM 0 HG SER A 550 51.739 4.596 -0.294 1.00 0.00 H new ATOM 160 N GLY A 551 54.333 8.131 -2.031 1.00 0.00 N ATOM 161 CA GLY A 551 55.375 9.173 -2.248 1.00 0.00 C ATOM 162 C GLY A 551 55.116 9.803 -3.616 1.00 0.00 C ATOM 163 O GLY A 551 55.381 10.968 -3.840 1.00 0.00 O ATOM 0 H GLY A 551 53.372 8.465 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 551 55.331 9.928 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 551 56.371 8.733 -2.211 1.00 0.00 H new ATOM 167 N CYS A 552 54.581 9.025 -4.528 1.00 0.00 N ATOM 168 CA CYS A 552 54.274 9.541 -5.892 1.00 0.00 C ATOM 169 C CYS A 552 52.762 9.691 -6.051 1.00 0.00 C ATOM 170 O CYS A 552 52.291 10.497 -6.829 1.00 0.00 O ATOM 171 CB CYS A 552 54.773 8.541 -6.934 1.00 0.00 C ATOM 172 SG CYS A 552 56.490 8.906 -7.351 1.00 0.00 S ATOM 0 H CYS A 552 54.343 8.044 -4.379 1.00 0.00 H new ATOM 0 HA CYS A 552 54.763 10.506 -6.030 1.00 0.00 H new ATOM 0 HB2 CYS A 552 54.690 7.525 -6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 552 54.152 8.592 -7.828 1.00 0.00 H new ATOM 0 HG CYS A 552 57.195 7.816 -7.279 1.00 0.00 H new ATOM 177 N GLN A 553 52.001 8.904 -5.330 1.00 0.00 N ATOM 178 CA GLN A 553 50.514 8.973 -5.443 1.00 0.00 C ATOM 179 C GLN A 553 50.113 8.700 -6.895 1.00 0.00 C ATOM 180 O GLN A 553 49.104 9.176 -7.378 1.00 0.00 O ATOM 181 CB GLN A 553 50.020 10.358 -5.009 1.00 0.00 C ATOM 182 CG GLN A 553 50.245 10.533 -3.503 1.00 0.00 C ATOM 183 CD GLN A 553 51.724 10.813 -3.224 1.00 0.00 C ATOM 184 OE1 GLN A 553 52.336 11.633 -3.880 1.00 0.00 O ATOM 185 NE2 GLN A 553 52.328 10.163 -2.269 1.00 0.00 N ATOM 0 H GLN A 553 52.350 8.214 -4.665 1.00 0.00 H new ATOM 0 HA GLN A 553 50.060 8.225 -4.793 1.00 0.00 H new ATOM 0 HB2 GLN A 553 50.552 11.134 -5.559 1.00 0.00 H new ATOM 0 HB3 GLN A 553 48.961 10.468 -5.244 1.00 0.00 H new ATOM 0 HG2 GLN A 553 49.634 11.354 -3.129 1.00 0.00 H new ATOM 0 HG3 GLN A 553 49.930 9.634 -2.973 1.00 0.00 H new ATOM 0 HE21 GLN A 553 51.816 9.475 -1.718 1.00 0.00 H new ATOM 0 HE22 GLN A 553 53.313 10.343 -2.073 1.00 0.00 H new ATOM 194 N LYS A 554 50.904 7.919 -7.584 1.00 0.00 N ATOM 195 CA LYS A 554 50.604 7.576 -9.003 1.00 0.00 C ATOM 196 C LYS A 554 50.840 6.076 -9.186 1.00 0.00 C ATOM 197 O LYS A 554 51.758 5.522 -8.611 1.00 0.00 O ATOM 198 CB LYS A 554 51.535 8.360 -9.935 1.00 0.00 C ATOM 199 CG LYS A 554 51.184 9.851 -9.885 1.00 0.00 C ATOM 200 CD LYS A 554 49.773 10.067 -10.440 1.00 0.00 C ATOM 201 CE LYS A 554 49.547 11.557 -10.707 1.00 0.00 C ATOM 202 NZ LYS A 554 49.496 12.290 -9.410 1.00 0.00 N ATOM 0 H LYS A 554 51.758 7.499 -7.216 1.00 0.00 H new ATOM 0 HA LYS A 554 49.572 7.832 -9.244 1.00 0.00 H new ATOM 0 HB2 LYS A 554 52.573 8.211 -9.637 1.00 0.00 H new ATOM 0 HB3 LYS A 554 51.440 7.989 -10.955 1.00 0.00 H new ATOM 0 HG2 LYS A 554 51.241 10.214 -8.859 1.00 0.00 H new ATOM 0 HG3 LYS A 554 51.906 10.424 -10.467 1.00 0.00 H new ATOM 0 HD2 LYS A 554 49.643 9.499 -11.361 1.00 0.00 H new ATOM 0 HD3 LYS A 554 49.032 9.698 -9.731 1.00 0.00 H new ATOM 0 HE2 LYS A 554 50.350 11.952 -11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 554 48.617 11.702 -11.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 49.258 13.287 -9.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 48.771 11.863 -8.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 50.423 12.232 -8.942 1.00 0.00 H new ATOM 216 N PRO A 555 50.014 5.416 -9.964 1.00 0.00 N ATOM 217 CA PRO A 555 50.152 3.952 -10.183 1.00 0.00 C ATOM 218 C PRO A 555 51.586 3.500 -10.440 1.00 0.00 C ATOM 219 O PRO A 555 52.421 4.249 -10.910 1.00 0.00 O ATOM 220 CB PRO A 555 49.281 3.723 -11.411 1.00 0.00 C ATOM 221 CG PRO A 555 48.349 4.931 -11.559 1.00 0.00 C ATOM 222 CD PRO A 555 48.889 6.072 -10.683 1.00 0.00 C ATOM 0 HA PRO A 555 49.859 3.380 -9.303 1.00 0.00 H new ATOM 0 HB2 PRO A 555 49.899 3.607 -12.301 1.00 0.00 H new ATOM 0 HB3 PRO A 555 48.702 2.806 -11.303 1.00 0.00 H new ATOM 0 HG2 PRO A 555 48.298 5.245 -12.602 1.00 0.00 H new ATOM 0 HG3 PRO A 555 47.336 4.667 -11.256 1.00 0.00 H new ATOM 0 HD2 PRO A 555 49.227 6.918 -11.281 1.00 0.00 H new ATOM 0 HD3 PRO A 555 48.132 6.450 -9.995 1.00 0.00 H new ATOM 230 N ILE A 556 51.861 2.271 -10.121 1.00 0.00 N ATOM 231 CA ILE A 556 53.223 1.718 -10.317 1.00 0.00 C ATOM 232 C ILE A 556 53.204 0.754 -11.506 1.00 0.00 C ATOM 233 O ILE A 556 52.830 -0.397 -11.382 1.00 0.00 O ATOM 234 CB ILE A 556 53.629 0.983 -9.037 1.00 0.00 C ATOM 235 CG1 ILE A 556 53.814 2.007 -7.908 1.00 0.00 C ATOM 236 CG2 ILE A 556 54.939 0.226 -9.265 1.00 0.00 C ATOM 237 CD1 ILE A 556 53.641 1.323 -6.548 1.00 0.00 C ATOM 0 H ILE A 556 51.187 1.615 -9.726 1.00 0.00 H new ATOM 0 HA ILE A 556 53.940 2.512 -10.523 1.00 0.00 H new ATOM 0 HB ILE A 556 52.851 0.270 -8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 556 54.804 2.459 -7.974 1.00 0.00 H new ATOM 0 HG13 ILE A 556 53.088 2.813 -8.014 1.00 0.00 H new ATOM 0 HG21 ILE A 556 55.222 -0.295 -8.350 1.00 0.00 H new ATOM 0 HG22 ILE A 556 54.806 -0.498 -10.069 1.00 0.00 H new ATOM 0 HG23 ILE A 556 55.724 0.931 -9.539 1.00 0.00 H new ATOM 0 HD11 ILE A 556 53.774 2.056 -5.752 1.00 0.00 H new ATOM 0 HD12 ILE A 556 52.642 0.893 -6.482 1.00 0.00 H new ATOM 0 HD13 ILE A 556 54.384 0.533 -6.441 1.00 0.00 H new ATOM 249 N THR A 557 53.595 1.223 -12.661 1.00 0.00 N ATOM 250 CA THR A 557 53.595 0.347 -13.868 1.00 0.00 C ATOM 251 C THR A 557 54.823 -0.567 -13.839 1.00 0.00 C ATOM 252 O THR A 557 55.951 -0.113 -13.874 1.00 0.00 O ATOM 253 CB THR A 557 53.619 1.220 -15.126 1.00 0.00 C ATOM 254 OG1 THR A 557 54.703 2.136 -15.045 1.00 0.00 O ATOM 255 CG2 THR A 557 52.300 1.993 -15.236 1.00 0.00 C ATOM 0 H THR A 557 53.915 2.178 -12.821 1.00 0.00 H new ATOM 0 HA THR A 557 52.696 -0.269 -13.875 1.00 0.00 H new ATOM 0 HB THR A 557 53.743 0.589 -16.006 1.00 0.00 H new ATOM 0 HG1 THR A 557 55.501 1.670 -14.719 1.00 0.00 H new ATOM 0 HG21 THR A 557 52.316 2.615 -16.131 1.00 0.00 H new ATOM 0 HG22 THR A 557 51.470 1.289 -15.298 1.00 0.00 H new ATOM 0 HG23 THR A 557 52.175 2.626 -14.357 1.00 0.00 H new ATOM 263 N GLY A 558 54.602 -1.852 -13.755 1.00 0.00 N ATOM 264 CA GLY A 558 55.732 -2.825 -13.701 1.00 0.00 C ATOM 265 C GLY A 558 55.737 -3.468 -12.317 1.00 0.00 C ATOM 266 O GLY A 558 54.702 -3.609 -11.694 1.00 0.00 O ATOM 0 H GLY A 558 53.674 -2.274 -13.721 1.00 0.00 H new ATOM 0 HA2 GLY A 558 55.617 -3.585 -14.474 1.00 0.00 H new ATOM 0 HA3 GLY A 558 56.679 -2.319 -13.889 1.00 0.00 H new ATOM 270 N ARG A 559 56.882 -3.844 -11.816 1.00 0.00 N ATOM 271 CA ARG A 559 56.921 -4.454 -10.456 1.00 0.00 C ATOM 272 C ARG A 559 56.469 -3.406 -9.446 1.00 0.00 C ATOM 273 O ARG A 559 56.262 -2.258 -9.784 1.00 0.00 O ATOM 274 CB ARG A 559 58.329 -4.932 -10.101 1.00 0.00 C ATOM 275 CG ARG A 559 59.356 -4.113 -10.863 1.00 0.00 C ATOM 276 CD ARG A 559 59.704 -4.839 -12.161 1.00 0.00 C ATOM 277 NE ARG A 559 60.682 -4.030 -12.967 1.00 0.00 N ATOM 278 CZ ARG A 559 60.464 -2.773 -13.267 1.00 0.00 C ATOM 279 NH1 ARG A 559 61.394 -2.086 -13.870 1.00 0.00 N ATOM 280 NH2 ARG A 559 59.313 -2.213 -13.016 1.00 0.00 N ATOM 0 H ARG A 559 57.784 -3.757 -12.284 1.00 0.00 H new ATOM 0 HA ARG A 559 56.260 -5.320 -10.437 1.00 0.00 H new ATOM 0 HB2 ARG A 559 58.496 -4.835 -9.028 1.00 0.00 H new ATOM 0 HB3 ARG A 559 58.437 -5.988 -10.347 1.00 0.00 H new ATOM 0 HG2 ARG A 559 58.961 -3.121 -11.080 1.00 0.00 H new ATOM 0 HG3 ARG A 559 60.251 -3.974 -10.257 1.00 0.00 H new ATOM 0 HD2 ARG A 559 60.130 -5.817 -11.936 1.00 0.00 H new ATOM 0 HD3 ARG A 559 58.799 -5.012 -12.743 1.00 0.00 H new ATOM 0 HE ARG A 559 61.542 -4.473 -13.290 1.00 0.00 H new ATOM 0 HH11 ARG A 559 62.283 -2.527 -14.105 1.00 0.00 H new ATOM 0 HH12 ARG A 559 61.232 -1.107 -14.107 1.00 0.00 H new ATOM 0 HH21 ARG A 559 58.567 -2.755 -12.580 1.00 0.00 H new ATOM 0 HH22 ARG A 559 59.159 -1.234 -13.256 1.00 0.00 H new ATOM 294 N CYS A 560 56.312 -3.787 -8.216 1.00 0.00 N ATOM 295 CA CYS A 560 55.867 -2.802 -7.191 1.00 0.00 C ATOM 296 C CYS A 560 56.162 -3.333 -5.793 1.00 0.00 C ATOM 297 O CYS A 560 55.950 -4.493 -5.495 1.00 0.00 O ATOM 298 CB CYS A 560 54.364 -2.559 -7.337 1.00 0.00 C ATOM 299 SG CYS A 560 53.460 -4.080 -6.951 1.00 0.00 S ATOM 0 H CYS A 560 56.471 -4.734 -7.872 1.00 0.00 H new ATOM 0 HA CYS A 560 56.406 -1.866 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 560 54.049 -1.758 -6.669 1.00 0.00 H new ATOM 0 HB3 CYS A 560 54.135 -2.236 -8.353 1.00 0.00 H new ATOM 0 HG CYS A 560 54.188 -4.834 -6.182 1.00 0.00 H new ATOM 305 N ILE A 561 56.649 -2.484 -4.933 1.00 0.00 N ATOM 306 CA ILE A 561 56.963 -2.917 -3.544 1.00 0.00 C ATOM 307 C ILE A 561 55.748 -2.673 -2.650 1.00 0.00 C ATOM 308 O ILE A 561 54.980 -1.757 -2.870 1.00 0.00 O ATOM 309 CB ILE A 561 58.152 -2.114 -3.007 1.00 0.00 C ATOM 310 CG1 ILE A 561 59.167 -1.865 -4.134 1.00 0.00 C ATOM 311 CG2 ILE A 561 58.819 -2.894 -1.871 1.00 0.00 C ATOM 312 CD1 ILE A 561 59.739 -3.195 -4.635 1.00 0.00 C ATOM 0 H ILE A 561 56.844 -1.503 -5.134 1.00 0.00 H new ATOM 0 HA ILE A 561 57.213 -3.978 -3.547 1.00 0.00 H new ATOM 0 HB ILE A 561 57.800 -1.154 -2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 561 58.686 -1.335 -4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 561 59.974 -1.227 -3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 561 59.666 -2.325 -1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 561 58.098 -3.058 -1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 561 59.169 -3.856 -2.246 1.00 0.00 H new ATOM 0 HD11 ILE A 561 60.457 -3.005 -5.433 1.00 0.00 H new ATOM 0 HD12 ILE A 561 60.238 -3.709 -3.813 1.00 0.00 H new ATOM 0 HD13 ILE A 561 58.930 -3.819 -5.015 1.00 0.00 H new ATOM 324 N THR A 562 55.579 -3.480 -1.637 1.00 0.00 N ATOM 325 CA THR A 562 54.426 -3.299 -0.710 1.00 0.00 C ATOM 326 C THR A 562 54.952 -3.272 0.723 1.00 0.00 C ATOM 327 O THR A 562 55.328 -4.286 1.277 1.00 0.00 O ATOM 328 CB THR A 562 53.441 -4.459 -0.875 1.00 0.00 C ATOM 329 OG1 THR A 562 52.928 -4.457 -2.200 1.00 0.00 O ATOM 330 CG2 THR A 562 52.288 -4.302 0.121 1.00 0.00 C ATOM 0 H THR A 562 56.194 -4.261 -1.411 1.00 0.00 H new ATOM 0 HA THR A 562 53.912 -2.365 -0.936 1.00 0.00 H new ATOM 0 HB THR A 562 53.955 -5.401 -0.684 1.00 0.00 H new ATOM 0 HG1 THR A 562 52.298 -5.200 -2.308 1.00 0.00 H new ATOM 0 HG21 THR A 562 51.588 -5.129 0.001 1.00 0.00 H new ATOM 0 HG22 THR A 562 52.682 -4.304 1.137 1.00 0.00 H new ATOM 0 HG23 THR A 562 51.772 -3.360 -0.066 1.00 0.00 H new ATOM 338 N ALA A 563 54.986 -2.117 1.323 1.00 0.00 N ATOM 339 CA ALA A 563 55.493 -2.014 2.719 1.00 0.00 C ATOM 340 C ALA A 563 54.337 -2.233 3.695 1.00 0.00 C ATOM 341 O ALA A 563 53.602 -3.195 3.586 1.00 0.00 O ATOM 342 CB ALA A 563 56.108 -0.628 2.926 1.00 0.00 C ATOM 0 H ALA A 563 54.684 -1.237 0.906 1.00 0.00 H new ATOM 0 HA ALA A 563 56.254 -2.773 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.482 -0.545 3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 563 56.931 -0.487 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 563 55.350 0.136 2.754 1.00 0.00 H new ATOM 348 N MET A 564 54.163 -1.347 4.639 1.00 0.00 N ATOM 349 CA MET A 564 53.046 -1.496 5.612 1.00 0.00 C ATOM 350 C MET A 564 51.742 -1.160 4.896 1.00 0.00 C ATOM 351 O MET A 564 51.057 -0.213 5.233 1.00 0.00 O ATOM 352 CB MET A 564 53.255 -0.529 6.772 1.00 0.00 C ATOM 353 CG MET A 564 54.544 -0.891 7.513 1.00 0.00 C ATOM 354 SD MET A 564 54.709 0.153 8.983 1.00 0.00 S ATOM 355 CE MET A 564 53.618 -0.800 10.069 1.00 0.00 C ATOM 0 H MET A 564 54.749 -0.524 4.777 1.00 0.00 H new ATOM 0 HA MET A 564 53.012 -2.515 5.998 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.312 0.494 6.401 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.406 -0.574 7.454 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.528 -1.942 7.800 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.404 -0.753 6.858 1.00 0.00 H new ATOM 0 HE1 MET A 564 52.764 -0.186 10.356 1.00 0.00 H new ATOM 0 HE2 MET A 564 53.266 -1.688 9.543 1.00 0.00 H new ATOM 0 HE3 MET A 564 54.166 -1.100 10.962 1.00 0.00 H new ATOM 365 N ALA A 565 51.426 -1.919 3.884 1.00 0.00 N ATOM 366 CA ALA A 565 50.193 -1.664 3.083 1.00 0.00 C ATOM 367 C ALA A 565 50.471 -0.502 2.128 1.00 0.00 C ATOM 368 O ALA A 565 49.719 -0.243 1.208 1.00 0.00 O ATOM 369 CB ALA A 565 49.015 -1.316 4.003 1.00 0.00 C ATOM 0 H ALA A 565 51.978 -2.718 3.572 1.00 0.00 H new ATOM 0 HA ALA A 565 49.929 -2.560 2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 565 48.125 -1.133 3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 565 48.828 -2.146 4.685 1.00 0.00 H new ATOM 0 HB3 ALA A 565 49.254 -0.421 4.578 1.00 0.00 H new ATOM 375 N LYS A 566 51.564 0.190 2.340 1.00 0.00 N ATOM 376 CA LYS A 566 51.924 1.330 1.453 1.00 0.00 C ATOM 377 C LYS A 566 52.762 0.806 0.288 1.00 0.00 C ATOM 378 O LYS A 566 53.681 0.032 0.475 1.00 0.00 O ATOM 379 CB LYS A 566 52.742 2.351 2.247 1.00 0.00 C ATOM 380 CG LYS A 566 51.837 3.502 2.693 1.00 0.00 C ATOM 381 CD LYS A 566 52.668 4.536 3.457 1.00 0.00 C ATOM 382 CE LYS A 566 53.002 3.998 4.852 1.00 0.00 C ATOM 383 NZ LYS A 566 54.405 3.494 4.869 1.00 0.00 N ATOM 0 H LYS A 566 52.224 0.009 3.096 1.00 0.00 H new ATOM 0 HA LYS A 566 51.019 1.805 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 566 53.194 1.873 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.558 2.734 1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 566 51.367 3.966 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 566 51.035 3.124 3.327 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.586 4.755 2.911 1.00 0.00 H new ATOM 0 HD3 LYS A 566 52.116 5.472 3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 566 52.878 4.785 5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.313 3.196 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.468 2.664 5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.689 3.226 3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 55.038 4.240 5.221 1.00 0.00 H new ATOM 397 N LYS A 567 52.452 1.215 -0.912 1.00 0.00 N ATOM 398 CA LYS A 567 53.227 0.733 -2.087 1.00 0.00 C ATOM 399 C LYS A 567 54.332 1.731 -2.413 1.00 0.00 C ATOM 400 O LYS A 567 54.379 2.817 -1.874 1.00 0.00 O ATOM 401 CB LYS A 567 52.291 0.584 -3.287 1.00 0.00 C ATOM 402 CG LYS A 567 51.550 -0.750 -3.188 1.00 0.00 C ATOM 403 CD LYS A 567 50.845 -0.847 -1.831 1.00 0.00 C ATOM 404 CE LYS A 567 49.739 -1.899 -1.903 1.00 0.00 C ATOM 405 NZ LYS A 567 49.489 -2.453 -0.542 1.00 0.00 N ATOM 0 H LYS A 567 51.694 1.863 -1.128 1.00 0.00 H new ATOM 0 HA LYS A 567 53.675 -0.234 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 567 51.578 1.408 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 567 52.861 0.628 -4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 567 50.821 -0.834 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 567 52.251 -1.576 -3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 567 51.563 -1.112 -1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 567 50.424 0.121 -1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 567 48.826 -1.455 -2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 567 50.027 -2.699 -2.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 49.870 -3.419 -0.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.956 -1.854 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 48.466 -2.474 -0.358 1.00 0.00 H new ATOM 419 N PHE A 568 55.225 1.363 -3.286 1.00 0.00 N ATOM 420 CA PHE A 568 56.345 2.276 -3.655 1.00 0.00 C ATOM 421 C PHE A 568 56.889 1.867 -5.017 1.00 0.00 C ATOM 422 O PHE A 568 57.076 0.694 -5.282 1.00 0.00 O ATOM 423 CB PHE A 568 57.487 2.129 -2.640 1.00 0.00 C ATOM 424 CG PHE A 568 57.130 2.774 -1.320 1.00 0.00 C ATOM 425 CD1 PHE A 568 56.534 2.011 -0.307 1.00 0.00 C ATOM 426 CD2 PHE A 568 57.412 4.128 -1.102 1.00 0.00 C ATOM 427 CE1 PHE A 568 56.219 2.602 0.922 1.00 0.00 C ATOM 428 CE2 PHE A 568 57.095 4.719 0.128 1.00 0.00 C ATOM 429 CZ PHE A 568 56.499 3.956 1.139 1.00 0.00 C ATOM 0 H PHE A 568 55.229 0.462 -3.765 1.00 0.00 H new ATOM 0 HA PHE A 568 55.977 3.302 -3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 568 57.705 1.072 -2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 568 58.393 2.586 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 568 56.318 0.966 -0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 568 57.873 4.716 -1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 568 55.760 2.013 1.703 1.00 0.00 H new ATOM 0 HE2 PHE A 568 57.311 5.764 0.296 1.00 0.00 H new ATOM 0 HZ PHE A 568 56.255 4.412 2.087 1.00 0.00 H new ATOM 439 N HIS A 569 57.188 2.809 -5.874 1.00 0.00 N ATOM 440 CA HIS A 569 57.769 2.425 -7.188 1.00 0.00 C ATOM 441 C HIS A 569 59.030 1.617 -6.883 1.00 0.00 C ATOM 442 O HIS A 569 59.801 1.993 -6.022 1.00 0.00 O ATOM 443 CB HIS A 569 58.159 3.673 -7.991 1.00 0.00 C ATOM 444 CG HIS A 569 56.968 4.216 -8.735 1.00 0.00 C ATOM 445 ND1 HIS A 569 56.431 5.458 -8.445 1.00 0.00 N ATOM 446 CD2 HIS A 569 56.215 3.711 -9.766 1.00 0.00 C ATOM 447 CE1 HIS A 569 55.399 5.663 -9.285 1.00 0.00 C ATOM 448 NE2 HIS A 569 55.225 4.627 -10.110 1.00 0.00 N ATOM 0 H HIS A 569 57.057 3.809 -5.723 1.00 0.00 H new ATOM 0 HA HIS A 569 57.048 1.856 -7.775 1.00 0.00 H new ATOM 0 HB2 HIS A 569 58.554 4.435 -7.320 1.00 0.00 H new ATOM 0 HB3 HIS A 569 58.953 3.426 -8.695 1.00 0.00 H new ATOM 0 HD2 HIS A 569 56.367 2.751 -10.237 1.00 0.00 H new ATOM 0 HE1 HIS A 569 54.788 6.554 -9.291 1.00 0.00 H new ATOM 0 HE2 HIS A 569 54.517 4.528 -10.838 1.00 0.00 H new ATOM 456 N PRO A 570 59.242 0.517 -7.554 1.00 0.00 N ATOM 457 CA PRO A 570 60.447 -0.321 -7.298 1.00 0.00 C ATOM 458 C PRO A 570 61.745 0.498 -7.300 1.00 0.00 C ATOM 459 O PRO A 570 62.802 0.008 -6.954 1.00 0.00 O ATOM 460 CB PRO A 570 60.401 -1.308 -8.462 1.00 0.00 C ATOM 461 CG PRO A 570 58.990 -1.267 -9.061 1.00 0.00 C ATOM 462 CD PRO A 570 58.311 0.026 -8.603 1.00 0.00 C ATOM 0 HA PRO A 570 60.440 -0.793 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 570 61.143 -1.044 -9.216 1.00 0.00 H new ATOM 0 HB3 PRO A 570 60.640 -2.314 -8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 570 59.038 -1.306 -10.149 1.00 0.00 H new ATOM 0 HG3 PRO A 570 58.414 -2.134 -8.736 1.00 0.00 H new ATOM 0 HD2 PRO A 570 58.204 0.741 -9.419 1.00 0.00 H new ATOM 0 HD3 PRO A 570 57.312 -0.157 -8.207 1.00 0.00 H new ATOM 470 N GLU A 571 61.657 1.747 -7.676 1.00 0.00 N ATOM 471 CA GLU A 571 62.856 2.628 -7.698 1.00 0.00 C ATOM 472 C GLU A 571 62.693 3.749 -6.658 1.00 0.00 C ATOM 473 O GLU A 571 63.638 4.439 -6.330 1.00 0.00 O ATOM 474 CB GLU A 571 62.996 3.239 -9.093 1.00 0.00 C ATOM 475 CG GLU A 571 61.835 4.205 -9.340 1.00 0.00 C ATOM 476 CD GLU A 571 61.424 4.158 -10.813 1.00 0.00 C ATOM 477 OE1 GLU A 571 62.092 4.788 -11.615 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.444 3.494 -11.112 1.00 0.00 O ATOM 0 H GLU A 571 60.791 2.198 -7.973 1.00 0.00 H new ATOM 0 HA GLU A 571 63.746 2.046 -7.458 1.00 0.00 H new ATOM 0 HB2 GLU A 571 63.947 3.765 -9.178 1.00 0.00 H new ATOM 0 HB3 GLU A 571 62.998 2.453 -9.848 1.00 0.00 H new ATOM 0 HG2 GLU A 571 60.988 3.938 -8.708 1.00 0.00 H new ATOM 0 HG3 GLU A 571 62.129 5.219 -9.068 1.00 0.00 H new ATOM 485 N HIS A 572 61.501 3.932 -6.136 1.00 0.00 N ATOM 486 CA HIS A 572 61.279 5.007 -5.116 1.00 0.00 C ATOM 487 C HIS A 572 61.221 4.382 -3.724 1.00 0.00 C ATOM 488 O HIS A 572 61.260 5.070 -2.723 1.00 0.00 O ATOM 489 CB HIS A 572 59.968 5.748 -5.411 1.00 0.00 C ATOM 490 CG HIS A 572 60.110 6.476 -6.721 1.00 0.00 C ATOM 491 ND1 HIS A 572 59.021 6.906 -7.473 1.00 0.00 N ATOM 492 CD2 HIS A 572 61.224 6.854 -7.432 1.00 0.00 C ATOM 493 CE1 HIS A 572 59.507 7.507 -8.576 1.00 0.00 C ATOM 494 NE2 HIS A 572 60.839 7.501 -8.598 1.00 0.00 N ATOM 0 H HIS A 572 60.674 3.384 -6.373 1.00 0.00 H new ATOM 0 HA HIS A 572 62.103 5.720 -5.159 1.00 0.00 H new ATOM 0 HB2 HIS A 572 59.138 5.043 -5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 572 59.743 6.452 -4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 572 62.245 6.675 -7.129 1.00 0.00 H new ATOM 0 HE1 HIS A 572 58.891 7.941 -9.349 1.00 0.00 H new ATOM 0 HE2 HIS A 572 61.447 7.890 -9.319 1.00 0.00 H new ATOM 502 N PHE A 573 61.149 3.081 -3.655 1.00 0.00 N ATOM 503 CA PHE A 573 61.113 2.404 -2.334 1.00 0.00 C ATOM 504 C PHE A 573 62.526 2.410 -1.762 1.00 0.00 C ATOM 505 O PHE A 573 63.296 1.496 -1.975 1.00 0.00 O ATOM 506 CB PHE A 573 60.638 0.961 -2.506 1.00 0.00 C ATOM 507 CG PHE A 573 60.515 0.297 -1.152 1.00 0.00 C ATOM 508 CD1 PHE A 573 59.727 0.880 -0.151 1.00 0.00 C ATOM 509 CD2 PHE A 573 61.188 -0.904 -0.899 1.00 0.00 C ATOM 510 CE1 PHE A 573 59.612 0.263 1.099 1.00 0.00 C ATOM 511 CE2 PHE A 573 61.074 -1.521 0.352 1.00 0.00 C ATOM 512 CZ PHE A 573 60.286 -0.937 1.351 1.00 0.00 C ATOM 0 H PHE A 573 61.114 2.458 -4.462 1.00 0.00 H new ATOM 0 HA PHE A 573 60.428 2.922 -1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 573 59.676 0.944 -3.018 1.00 0.00 H new ATOM 0 HB3 PHE A 573 61.341 0.409 -3.129 1.00 0.00 H new ATOM 0 HD1 PHE A 573 59.208 1.807 -0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 573 61.796 -1.355 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 573 59.003 0.713 1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 573 61.594 -2.447 0.547 1.00 0.00 H new ATOM 0 HZ PHE A 573 60.198 -1.413 2.317 1.00 0.00 H new ATOM 522 N VAL A 574 62.875 3.446 -1.059 1.00 0.00 N ATOM 523 CA VAL A 574 64.246 3.531 -0.486 1.00 0.00 C ATOM 524 C VAL A 574 64.195 3.332 1.030 1.00 0.00 C ATOM 525 O VAL A 574 63.138 3.280 1.629 1.00 0.00 O ATOM 526 CB VAL A 574 64.852 4.902 -0.803 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.926 5.094 -2.322 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.978 6.005 -0.192 1.00 0.00 C ATOM 0 H VAL A 574 62.270 4.241 -0.855 1.00 0.00 H new ATOM 0 HA VAL A 574 64.864 2.749 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 574 65.855 4.957 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 574 65.357 6.070 -2.545 1.00 0.00 H new ATOM 0 HG12 VAL A 574 65.550 4.313 -2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.923 5.035 -2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.411 6.979 -0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.974 5.948 -0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 574 63.928 5.873 0.889 1.00 0.00 H new ATOM 538 N CYS A 575 65.340 3.218 1.649 1.00 0.00 N ATOM 539 CA CYS A 575 65.389 3.017 3.125 1.00 0.00 C ATOM 540 C CYS A 575 65.122 4.341 3.839 1.00 0.00 C ATOM 541 O CYS A 575 65.729 5.350 3.534 1.00 0.00 O ATOM 542 CB CYS A 575 66.781 2.516 3.511 1.00 0.00 C ATOM 543 SG CYS A 575 66.976 2.573 5.311 1.00 0.00 S ATOM 0 H CYS A 575 66.250 3.256 1.190 1.00 0.00 H new ATOM 0 HA CYS A 575 64.631 2.290 3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 575 66.923 1.496 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.544 3.131 3.034 1.00 0.00 H new ATOM 0 HG CYS A 575 68.131 2.075 5.638 1.00 0.00 H new ATOM 548 N ALA A 576 64.228 4.345 4.794 1.00 0.00 N ATOM 549 CA ALA A 576 63.933 5.606 5.541 1.00 0.00 C ATOM 550 C ALA A 576 65.118 5.950 6.458 1.00 0.00 C ATOM 551 O ALA A 576 64.946 6.399 7.575 1.00 0.00 O ATOM 552 CB ALA A 576 62.668 5.414 6.381 1.00 0.00 C ATOM 0 H ALA A 576 63.689 3.531 5.089 1.00 0.00 H new ATOM 0 HA ALA A 576 63.778 6.421 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 576 62.451 6.332 6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 576 61.830 5.174 5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 576 62.821 4.599 7.088 1.00 0.00 H new ATOM 558 N PHE A 577 66.320 5.745 5.982 1.00 0.00 N ATOM 559 CA PHE A 577 67.534 6.056 6.794 1.00 0.00 C ATOM 560 C PHE A 577 68.620 6.578 5.858 1.00 0.00 C ATOM 561 O PHE A 577 69.053 7.710 5.957 1.00 0.00 O ATOM 562 CB PHE A 577 68.031 4.781 7.484 1.00 0.00 C ATOM 563 CG PHE A 577 68.828 5.142 8.718 1.00 0.00 C ATOM 564 CD1 PHE A 577 70.212 4.926 8.744 1.00 0.00 C ATOM 565 CD2 PHE A 577 68.184 5.688 9.835 1.00 0.00 C ATOM 566 CE1 PHE A 577 70.950 5.257 9.886 1.00 0.00 C ATOM 567 CE2 PHE A 577 68.923 6.018 10.977 1.00 0.00 C ATOM 568 CZ PHE A 577 70.306 5.803 11.003 1.00 0.00 C ATOM 0 H PHE A 577 66.513 5.370 5.053 1.00 0.00 H new ATOM 0 HA PHE A 577 67.295 6.803 7.551 1.00 0.00 H new ATOM 0 HB2 PHE A 577 67.184 4.152 7.758 1.00 0.00 H new ATOM 0 HB3 PHE A 577 68.649 4.202 6.797 1.00 0.00 H new ATOM 0 HD1 PHE A 577 70.709 4.504 7.883 1.00 0.00 H new ATOM 0 HD2 PHE A 577 67.117 5.855 9.815 1.00 0.00 H new ATOM 0 HE1 PHE A 577 72.017 5.091 9.906 1.00 0.00 H new ATOM 0 HE2 PHE A 577 68.426 6.439 11.839 1.00 0.00 H new ATOM 0 HZ PHE A 577 70.876 6.058 11.884 1.00 0.00 H new ATOM 578 N CYS A 578 69.052 5.755 4.940 1.00 0.00 N ATOM 579 CA CYS A 578 70.101 6.184 3.972 1.00 0.00 C ATOM 580 C CYS A 578 69.422 6.655 2.684 1.00 0.00 C ATOM 581 O CYS A 578 69.999 7.376 1.894 1.00 0.00 O ATOM 582 CB CYS A 578 71.032 5.007 3.668 1.00 0.00 C ATOM 583 SG CYS A 578 70.056 3.495 3.481 1.00 0.00 S ATOM 0 H CYS A 578 68.721 4.798 4.819 1.00 0.00 H new ATOM 0 HA CYS A 578 70.688 6.998 4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.597 5.203 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 578 71.757 4.887 4.473 1.00 0.00 H new ATOM 0 HG CYS A 578 70.124 2.797 4.575 1.00 0.00 H new ATOM 588 N LEU A 579 68.191 6.255 2.482 1.00 0.00 N ATOM 589 CA LEU A 579 67.433 6.670 1.262 1.00 0.00 C ATOM 590 C LEU A 579 68.214 6.307 -0.007 1.00 0.00 C ATOM 591 O LEU A 579 67.948 6.826 -1.075 1.00 0.00 O ATOM 592 CB LEU A 579 67.186 8.183 1.299 1.00 0.00 C ATOM 593 CG LEU A 579 66.364 8.540 2.544 1.00 0.00 C ATOM 594 CD1 LEU A 579 67.281 9.138 3.614 1.00 0.00 C ATOM 595 CD2 LEU A 579 65.285 9.561 2.170 1.00 0.00 C ATOM 0 H LEU A 579 67.673 5.650 3.119 1.00 0.00 H new ATOM 0 HA LEU A 579 66.479 6.143 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.136 8.717 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.657 8.497 0.399 1.00 0.00 H new ATOM 0 HG LEU A 579 65.893 7.638 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 579 66.694 9.390 4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.048 8.411 3.884 1.00 0.00 H new ATOM 0 HD13 LEU A 579 67.756 10.039 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 579 64.701 9.814 3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 579 65.757 10.461 1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 579 64.628 9.135 1.412 1.00 0.00 H new ATOM 607 N LYS A 580 69.165 5.416 0.094 1.00 0.00 N ATOM 608 CA LYS A 580 69.947 5.020 -1.115 1.00 0.00 C ATOM 609 C LYS A 580 69.041 4.215 -2.052 1.00 0.00 C ATOM 610 O LYS A 580 68.883 4.538 -3.213 1.00 0.00 O ATOM 611 CB LYS A 580 71.156 4.172 -0.692 1.00 0.00 C ATOM 612 CG LYS A 580 70.686 2.907 0.038 1.00 0.00 C ATOM 613 CD LYS A 580 71.835 2.330 0.870 1.00 0.00 C ATOM 614 CE LYS A 580 72.092 0.878 0.457 1.00 0.00 C ATOM 615 NZ LYS A 580 72.725 0.850 -0.892 1.00 0.00 N ATOM 0 H LYS A 580 69.434 4.946 0.959 1.00 0.00 H new ATOM 0 HA LYS A 580 70.306 5.909 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 580 71.742 3.898 -1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.809 4.755 -0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.840 3.142 0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 580 70.340 2.167 -0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.737 2.925 0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.589 2.379 1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.741 0.391 1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 580 71.155 0.321 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.946 -0.133 -1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 72.070 1.254 -1.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 73.602 1.409 -0.876 1.00 0.00 H new ATOM 629 N GLN A 581 68.438 3.175 -1.540 1.00 0.00 N ATOM 630 CA GLN A 581 67.526 2.330 -2.358 1.00 0.00 C ATOM 631 C GLN A 581 66.996 1.217 -1.463 1.00 0.00 C ATOM 632 O GLN A 581 67.552 0.946 -0.417 1.00 0.00 O ATOM 633 CB GLN A 581 68.283 1.718 -3.543 1.00 0.00 C ATOM 634 CG GLN A 581 67.487 1.940 -4.833 1.00 0.00 C ATOM 635 CD GLN A 581 67.000 0.599 -5.379 1.00 0.00 C ATOM 636 OE1 GLN A 581 67.698 -0.062 -6.121 1.00 0.00 O ATOM 637 NE2 GLN A 581 65.819 0.169 -5.038 1.00 0.00 N ATOM 0 H GLN A 581 68.543 2.872 -0.572 1.00 0.00 H new ATOM 0 HA GLN A 581 66.709 2.935 -2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 581 69.270 2.172 -3.630 1.00 0.00 H new ATOM 0 HB3 GLN A 581 68.436 0.652 -3.378 1.00 0.00 H new ATOM 0 HG2 GLN A 581 66.637 2.594 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 581 68.111 2.440 -5.574 1.00 0.00 H new ATOM 0 HE21 GLN A 581 65.234 0.725 -4.415 1.00 0.00 H new ATOM 0 HE22 GLN A 581 65.479 -0.724 -5.394 1.00 0.00 H new ATOM 646 N LEU A 582 65.928 0.574 -1.845 1.00 0.00 N ATOM 647 CA LEU A 582 65.389 -0.508 -0.980 1.00 0.00 C ATOM 648 C LEU A 582 64.477 -1.438 -1.781 1.00 0.00 C ATOM 649 O LEU A 582 63.954 -1.079 -2.818 1.00 0.00 O ATOM 650 CB LEU A 582 64.604 0.126 0.173 1.00 0.00 C ATOM 651 CG LEU A 582 64.689 -0.766 1.408 1.00 0.00 C ATOM 652 CD1 LEU A 582 66.108 -0.726 1.978 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.699 -0.264 2.460 1.00 0.00 C ATOM 0 H LEU A 582 65.412 0.748 -2.707 1.00 0.00 H new ATOM 0 HA LEU A 582 66.216 -1.100 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 582 65.005 1.114 0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.562 0.264 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 582 64.444 -1.792 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 582 66.164 -1.364 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.812 -1.083 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.360 0.298 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 582 63.756 -0.898 3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 582 63.947 0.762 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.688 -0.298 2.054 1.00 0.00 H new ATOM 665 N ASN A 583 64.289 -2.637 -1.293 1.00 0.00 N ATOM 666 CA ASN A 583 63.418 -3.618 -1.995 1.00 0.00 C ATOM 667 C ASN A 583 62.802 -4.567 -0.962 1.00 0.00 C ATOM 668 O ASN A 583 63.489 -5.097 -0.110 1.00 0.00 O ATOM 669 CB ASN A 583 64.256 -4.423 -2.992 1.00 0.00 C ATOM 670 CG ASN A 583 65.415 -5.106 -2.260 1.00 0.00 C ATOM 671 OD1 ASN A 583 65.354 -6.284 -1.968 1.00 0.00 O ATOM 672 ND2 ASN A 583 66.474 -4.411 -1.948 1.00 0.00 N ATOM 0 H ASN A 583 64.708 -2.979 -0.428 1.00 0.00 H new ATOM 0 HA ASN A 583 62.627 -3.092 -2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 583 63.634 -5.170 -3.485 1.00 0.00 H new ATOM 0 HB3 ASN A 583 64.642 -3.766 -3.771 1.00 0.00 H new ATOM 0 HD21 ASN A 583 67.251 -4.856 -1.459 1.00 0.00 H new ATOM 0 HD22 ASN A 583 66.525 -3.422 -2.193 1.00 0.00 H new ATOM 679 N LYS A 584 61.515 -4.784 -1.035 1.00 0.00 N ATOM 680 CA LYS A 584 60.845 -5.701 -0.062 1.00 0.00 C ATOM 681 C LYS A 584 61.579 -7.046 -0.040 1.00 0.00 C ATOM 682 O LYS A 584 61.551 -7.767 0.939 1.00 0.00 O ATOM 683 CB LYS A 584 59.386 -5.905 -0.502 1.00 0.00 C ATOM 684 CG LYS A 584 58.809 -7.195 0.102 1.00 0.00 C ATOM 685 CD LYS A 584 58.674 -7.047 1.620 1.00 0.00 C ATOM 686 CE LYS A 584 57.600 -6.003 1.940 1.00 0.00 C ATOM 687 NZ LYS A 584 56.990 -6.303 3.267 1.00 0.00 N ATOM 0 H LYS A 584 60.896 -4.365 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 584 60.869 -5.270 0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 584 58.785 -5.051 -0.190 1.00 0.00 H new ATOM 0 HB3 LYS A 584 59.333 -5.952 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 584 57.835 -7.409 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 584 59.458 -8.039 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 584 58.409 -8.005 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 584 59.628 -6.747 2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 584 58.039 -5.005 1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 584 56.832 -6.007 1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 56.723 -5.414 3.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 56.143 -6.892 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 57.677 -6.813 3.858 1.00 0.00 H new ATOM 701 N GLY A 585 62.229 -7.386 -1.121 1.00 0.00 N ATOM 702 CA GLY A 585 62.961 -8.682 -1.193 1.00 0.00 C ATOM 703 C GLY A 585 63.993 -8.795 -0.068 1.00 0.00 C ATOM 704 O GLY A 585 64.287 -9.880 0.394 1.00 0.00 O ATOM 0 H GLY A 585 62.284 -6.815 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 585 62.253 -9.508 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 585 63.460 -8.768 -2.158 1.00 0.00 H new ATOM 708 N THR A 586 64.562 -7.698 0.369 1.00 0.00 N ATOM 709 CA THR A 586 65.589 -7.785 1.453 1.00 0.00 C ATOM 710 C THR A 586 65.545 -6.544 2.354 1.00 0.00 C ATOM 711 O THR A 586 66.562 -6.116 2.867 1.00 0.00 O ATOM 712 CB THR A 586 66.982 -7.895 0.821 1.00 0.00 C ATOM 713 OG1 THR A 586 67.225 -6.749 0.015 1.00 0.00 O ATOM 714 CG2 THR A 586 67.063 -9.154 -0.046 1.00 0.00 C ATOM 0 H THR A 586 64.363 -6.758 0.027 1.00 0.00 H new ATOM 0 HA THR A 586 65.376 -8.664 2.061 1.00 0.00 H new ATOM 0 HB THR A 586 67.731 -7.955 1.610 1.00 0.00 H new ATOM 0 HG1 THR A 586 66.562 -6.710 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 586 68.055 -9.226 -0.492 1.00 0.00 H new ATOM 0 HG22 THR A 586 66.878 -10.033 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 586 66.314 -9.101 -0.836 1.00 0.00 H new ATOM 722 N PHE A 587 64.391 -5.966 2.568 1.00 0.00 N ATOM 723 CA PHE A 587 64.331 -4.765 3.454 1.00 0.00 C ATOM 724 C PHE A 587 63.789 -5.156 4.828 1.00 0.00 C ATOM 725 O PHE A 587 63.399 -6.281 5.069 1.00 0.00 O ATOM 726 CB PHE A 587 63.423 -3.681 2.841 1.00 0.00 C ATOM 727 CG PHE A 587 62.046 -3.718 3.477 1.00 0.00 C ATOM 728 CD1 PHE A 587 61.546 -2.584 4.129 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.275 -4.887 3.420 1.00 0.00 C ATOM 730 CE1 PHE A 587 60.278 -2.617 4.721 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.007 -4.919 4.013 1.00 0.00 C ATOM 732 CZ PHE A 587 59.509 -3.784 4.664 1.00 0.00 C ATOM 0 H PHE A 587 63.500 -6.268 2.174 1.00 0.00 H new ATOM 0 HA PHE A 587 65.340 -4.367 3.556 1.00 0.00 H new ATOM 0 HB2 PHE A 587 63.871 -2.698 2.987 1.00 0.00 H new ATOM 0 HB3 PHE A 587 63.337 -3.836 1.765 1.00 0.00 H new ATOM 0 HD1 PHE A 587 62.139 -1.683 4.175 1.00 0.00 H new ATOM 0 HD2 PHE A 587 61.659 -5.763 2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 587 59.893 -1.741 5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 587 59.413 -5.820 3.968 1.00 0.00 H new ATOM 0 HZ PHE A 587 58.531 -3.809 5.122 1.00 0.00 H new ATOM 742 N LYS A 588 63.747 -4.203 5.708 1.00 0.00 N ATOM 743 CA LYS A 588 63.216 -4.425 7.078 1.00 0.00 C ATOM 744 C LYS A 588 62.466 -3.154 7.479 1.00 0.00 C ATOM 745 O LYS A 588 62.537 -2.155 6.791 1.00 0.00 O ATOM 746 CB LYS A 588 64.377 -4.670 8.050 1.00 0.00 C ATOM 747 CG LYS A 588 64.844 -6.128 7.962 1.00 0.00 C ATOM 748 CD LYS A 588 63.803 -7.048 8.612 1.00 0.00 C ATOM 749 CE LYS A 588 63.158 -7.935 7.545 1.00 0.00 C ATOM 750 NZ LYS A 588 62.321 -8.977 8.205 1.00 0.00 N ATOM 0 H LYS A 588 64.068 -3.251 5.531 1.00 0.00 H new ATOM 0 HA LYS A 588 62.557 -5.293 7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 588 65.205 -4.001 7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 588 64.062 -4.442 9.068 1.00 0.00 H new ATOM 0 HG2 LYS A 588 64.991 -6.410 6.919 1.00 0.00 H new ATOM 0 HG3 LYS A 588 65.806 -6.242 8.462 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.276 -7.666 9.375 1.00 0.00 H new ATOM 0 HD3 LYS A 588 63.040 -6.452 9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 588 62.545 -7.331 6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 588 63.928 -8.405 6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 61.882 -9.580 7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 62.918 -9.560 8.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 61.578 -8.519 8.770 1.00 0.00 H new ATOM 764 N GLU A 589 61.749 -3.163 8.568 1.00 0.00 N ATOM 765 CA GLU A 589 61.014 -1.928 8.962 1.00 0.00 C ATOM 766 C GLU A 589 61.084 -1.725 10.474 1.00 0.00 C ATOM 767 O GLU A 589 61.202 -2.660 11.243 1.00 0.00 O ATOM 768 CB GLU A 589 59.547 -2.025 8.517 1.00 0.00 C ATOM 769 CG GLU A 589 58.704 -2.690 9.610 1.00 0.00 C ATOM 770 CD GLU A 589 57.359 -3.129 9.026 1.00 0.00 C ATOM 771 OE1 GLU A 589 56.345 -2.631 9.486 1.00 0.00 O ATOM 772 OE2 GLU A 589 57.364 -3.958 8.130 1.00 0.00 O ATOM 0 H GLU A 589 61.640 -3.960 9.195 1.00 0.00 H new ATOM 0 HA GLU A 589 61.482 -1.074 8.472 1.00 0.00 H new ATOM 0 HB2 GLU A 589 59.158 -1.030 8.303 1.00 0.00 H new ATOM 0 HB3 GLU A 589 59.477 -2.600 7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 589 59.233 -3.551 10.018 1.00 0.00 H new ATOM 0 HG3 GLU A 589 58.544 -1.994 10.434 1.00 0.00 H new ATOM 779 N GLN A 590 61.004 -0.495 10.891 1.00 0.00 N ATOM 780 CA GLN A 590 61.050 -0.170 12.338 1.00 0.00 C ATOM 781 C GLN A 590 60.362 1.178 12.542 1.00 0.00 C ATOM 782 O GLN A 590 60.385 2.024 11.674 1.00 0.00 O ATOM 783 CB GLN A 590 62.508 -0.075 12.794 1.00 0.00 C ATOM 784 CG GLN A 590 62.575 -0.057 14.324 1.00 0.00 C ATOM 785 CD GLN A 590 62.275 -1.454 14.873 1.00 0.00 C ATOM 786 OE1 GLN A 590 61.617 -1.594 15.884 1.00 0.00 O ATOM 787 NE2 GLN A 590 62.735 -2.499 14.245 1.00 0.00 N ATOM 0 H GLN A 590 60.907 0.313 10.277 1.00 0.00 H new ATOM 0 HA GLN A 590 60.548 -0.944 12.918 1.00 0.00 H new ATOM 0 HB2 GLN A 590 63.075 -0.921 12.406 1.00 0.00 H new ATOM 0 HB3 GLN A 590 62.966 0.828 12.390 1.00 0.00 H new ATOM 0 HG2 GLN A 590 63.563 0.267 14.650 1.00 0.00 H new ATOM 0 HG3 GLN A 590 61.857 0.661 14.720 1.00 0.00 H new ATOM 0 HE21 GLN A 590 63.288 -2.381 13.396 1.00 0.00 H new ATOM 0 HE22 GLN A 590 62.542 -3.435 14.603 1.00 0.00 H new ATOM 796 N ASN A 591 59.751 1.385 13.674 1.00 0.00 N ATOM 797 CA ASN A 591 59.065 2.687 13.929 1.00 0.00 C ATOM 798 C ASN A 591 58.068 2.998 12.802 1.00 0.00 C ATOM 799 O ASN A 591 57.672 4.134 12.620 1.00 0.00 O ATOM 800 CB ASN A 591 60.112 3.804 14.011 1.00 0.00 C ATOM 801 CG ASN A 591 60.822 3.746 15.365 1.00 0.00 C ATOM 802 OD1 ASN A 591 60.204 3.914 16.397 1.00 0.00 O ATOM 803 ND2 ASN A 591 62.104 3.513 15.403 1.00 0.00 N ATOM 0 H ASN A 591 59.695 0.710 14.436 1.00 0.00 H new ATOM 0 HA ASN A 591 58.519 2.621 14.870 1.00 0.00 H new ATOM 0 HB2 ASN A 591 60.837 3.696 13.204 1.00 0.00 H new ATOM 0 HB3 ASN A 591 59.633 4.775 13.882 1.00 0.00 H new ATOM 0 HD21 ASN A 591 62.588 3.472 16.300 1.00 0.00 H new ATOM 0 HD22 ASN A 591 62.623 3.372 14.536 1.00 0.00 H new ATOM 810 N ASP A 592 57.656 2.000 12.051 1.00 0.00 N ATOM 811 CA ASP A 592 56.675 2.227 10.939 1.00 0.00 C ATOM 812 C ASP A 592 57.379 2.819 9.713 1.00 0.00 C ATOM 813 O ASP A 592 56.812 3.613 8.985 1.00 0.00 O ATOM 814 CB ASP A 592 55.574 3.189 11.403 1.00 0.00 C ATOM 815 CG ASP A 592 54.264 2.865 10.677 1.00 0.00 C ATOM 816 OD1 ASP A 592 53.474 2.118 11.229 1.00 0.00 O ATOM 817 OD2 ASP A 592 54.074 3.370 9.583 1.00 0.00 O ATOM 0 H ASP A 592 57.960 1.033 12.162 1.00 0.00 H new ATOM 0 HA ASP A 592 56.235 1.267 10.668 1.00 0.00 H new ATOM 0 HB2 ASP A 592 55.434 3.104 12.481 1.00 0.00 H new ATOM 0 HB3 ASP A 592 55.868 4.219 11.200 1.00 0.00 H new ATOM 822 N LYS A 593 58.604 2.439 9.468 1.00 0.00 N ATOM 823 CA LYS A 593 59.330 2.980 8.281 1.00 0.00 C ATOM 824 C LYS A 593 60.291 1.910 7.750 1.00 0.00 C ATOM 825 O LYS A 593 60.741 1.057 8.489 1.00 0.00 O ATOM 826 CB LYS A 593 60.110 4.254 8.654 1.00 0.00 C ATOM 827 CG LYS A 593 60.103 4.481 10.173 1.00 0.00 C ATOM 828 CD LYS A 593 60.344 5.964 10.475 1.00 0.00 C ATOM 829 CE LYS A 593 59.084 6.775 10.152 1.00 0.00 C ATOM 830 NZ LYS A 593 57.892 6.117 10.760 1.00 0.00 N ATOM 0 H LYS A 593 59.133 1.778 10.037 1.00 0.00 H new ATOM 0 HA LYS A 593 58.606 3.240 7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 593 61.138 4.172 8.300 1.00 0.00 H new ATOM 0 HB3 LYS A 593 59.668 5.115 8.152 1.00 0.00 H new ATOM 0 HG2 LYS A 593 59.148 4.165 10.593 1.00 0.00 H new ATOM 0 HG3 LYS A 593 60.876 3.874 10.645 1.00 0.00 H new ATOM 0 HD2 LYS A 593 60.610 6.092 11.524 1.00 0.00 H new ATOM 0 HD3 LYS A 593 61.184 6.332 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 593 59.186 7.790 10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 593 58.957 6.853 9.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 57.224 6.844 11.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 57.427 5.516 10.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 58.192 5.532 11.566 1.00 0.00 H new ATOM 844 N PRO A 594 60.591 1.947 6.472 1.00 0.00 N ATOM 845 CA PRO A 594 61.501 0.944 5.843 1.00 0.00 C ATOM 846 C PRO A 594 62.954 1.098 6.274 1.00 0.00 C ATOM 847 O PRO A 594 63.398 2.163 6.655 1.00 0.00 O ATOM 848 CB PRO A 594 61.361 1.273 4.363 1.00 0.00 C ATOM 849 CG PRO A 594 60.822 2.696 4.263 1.00 0.00 C ATOM 850 CD PRO A 594 60.054 2.990 5.555 1.00 0.00 C ATOM 0 HA PRO A 594 61.240 -0.078 6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.324 1.191 3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 594 60.685 0.571 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 594 61.638 3.407 4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.168 2.798 3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 594 60.246 3.997 5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 594 58.976 2.900 5.420 1.00 0.00 H new ATOM 858 N TYR A 595 63.686 0.030 6.191 1.00 0.00 N ATOM 859 CA TYR A 595 65.124 0.046 6.570 1.00 0.00 C ATOM 860 C TYR A 595 65.789 -1.170 5.933 1.00 0.00 C ATOM 861 O TYR A 595 65.358 -2.286 6.141 1.00 0.00 O ATOM 862 CB TYR A 595 65.261 -0.058 8.094 1.00 0.00 C ATOM 863 CG TYR A 595 64.802 1.223 8.747 1.00 0.00 C ATOM 864 CD1 TYR A 595 63.645 1.232 9.534 1.00 0.00 C ATOM 865 CD2 TYR A 595 65.532 2.402 8.566 1.00 0.00 C ATOM 866 CE1 TYR A 595 63.219 2.420 10.137 1.00 0.00 C ATOM 867 CE2 TYR A 595 65.105 3.590 9.171 1.00 0.00 C ATOM 868 CZ TYR A 595 63.949 3.599 9.955 1.00 0.00 C ATOM 869 OH TYR A 595 63.527 4.770 10.550 1.00 0.00 O ATOM 0 H TYR A 595 63.343 -0.875 5.869 1.00 0.00 H new ATOM 0 HA TYR A 595 65.590 0.971 6.231 1.00 0.00 H new ATOM 0 HB2 TYR A 595 64.669 -0.895 8.463 1.00 0.00 H new ATOM 0 HB3 TYR A 595 66.299 -0.259 8.360 1.00 0.00 H new ATOM 0 HD1 TYR A 595 63.081 0.322 9.676 1.00 0.00 H new ATOM 0 HD2 TYR A 595 66.425 2.396 7.959 1.00 0.00 H new ATOM 0 HE1 TYR A 595 62.326 2.427 10.744 1.00 0.00 H new ATOM 0 HE2 TYR A 595 65.670 4.500 9.032 1.00 0.00 H new ATOM 0 HH TYR A 595 64.147 5.494 10.323 1.00 0.00 H new ATOM 879 N CYS A 596 66.828 -0.984 5.162 1.00 0.00 N ATOM 880 CA CYS A 596 67.490 -2.164 4.537 1.00 0.00 C ATOM 881 C CYS A 596 67.797 -3.175 5.634 1.00 0.00 C ATOM 882 O CYS A 596 68.125 -2.811 6.745 1.00 0.00 O ATOM 883 CB CYS A 596 68.798 -1.749 3.851 1.00 0.00 C ATOM 884 SG CYS A 596 68.706 -0.018 3.334 1.00 0.00 S ATOM 0 H CYS A 596 67.242 -0.078 4.941 1.00 0.00 H new ATOM 0 HA CYS A 596 66.829 -2.596 3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 596 69.636 -1.889 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 596 68.982 -2.386 2.986 1.00 0.00 H new ATOM 0 HG CYS A 596 69.820 0.322 2.757 1.00 0.00 H new ATOM 889 N GLN A 597 67.694 -4.437 5.337 1.00 0.00 N ATOM 890 CA GLN A 597 67.989 -5.468 6.369 1.00 0.00 C ATOM 891 C GLN A 597 69.333 -5.127 7.014 1.00 0.00 C ATOM 892 O GLN A 597 69.515 -5.262 8.206 1.00 0.00 O ATOM 893 CB GLN A 597 68.031 -6.840 5.688 1.00 0.00 C ATOM 894 CG GLN A 597 69.196 -7.690 6.218 1.00 0.00 C ATOM 895 CD GLN A 597 69.002 -7.991 7.710 1.00 0.00 C ATOM 896 OE1 GLN A 597 69.911 -8.457 8.368 1.00 0.00 O ATOM 897 NE2 GLN A 597 67.852 -7.745 8.276 1.00 0.00 N ATOM 0 H GLN A 597 67.418 -4.801 4.425 1.00 0.00 H new ATOM 0 HA GLN A 597 67.223 -5.490 7.144 1.00 0.00 H new ATOM 0 HB2 GLN A 597 67.090 -7.362 5.859 1.00 0.00 H new ATOM 0 HB3 GLN A 597 68.133 -6.711 4.610 1.00 0.00 H new ATOM 0 HG2 GLN A 597 69.259 -8.623 5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 597 70.138 -7.163 6.066 1.00 0.00 H new ATOM 0 HE21 GLN A 597 67.087 -7.354 7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 597 67.719 -7.944 9.267 1.00 0.00 H new ATOM 906 N ASN A 598 70.262 -4.651 6.228 1.00 0.00 N ATOM 907 CA ASN A 598 71.588 -4.260 6.780 1.00 0.00 C ATOM 908 C ASN A 598 71.383 -3.064 7.709 1.00 0.00 C ATOM 909 O ASN A 598 71.977 -2.977 8.765 1.00 0.00 O ATOM 910 CB ASN A 598 72.528 -3.875 5.635 1.00 0.00 C ATOM 911 CG ASN A 598 73.865 -3.396 6.206 1.00 0.00 C ATOM 912 OD1 ASN A 598 74.128 -2.211 6.258 1.00 0.00 O ATOM 913 ND2 ASN A 598 74.727 -4.274 6.640 1.00 0.00 N ATOM 0 H ASN A 598 70.157 -4.516 5.222 1.00 0.00 H new ATOM 0 HA ASN A 598 72.030 -5.091 7.330 1.00 0.00 H new ATOM 0 HB2 ASN A 598 72.687 -4.731 4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 598 72.077 -3.089 5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 598 75.621 -3.965 7.023 1.00 0.00 H new ATOM 0 HD22 ASN A 598 74.507 -5.269 6.597 1.00 0.00 H new ATOM 920 N CYS A 599 70.518 -2.157 7.330 1.00 0.00 N ATOM 921 CA CYS A 599 70.237 -0.978 8.196 1.00 0.00 C ATOM 922 C CYS A 599 69.526 -1.480 9.450 1.00 0.00 C ATOM 923 O CYS A 599 70.018 -1.332 10.542 1.00 0.00 O ATOM 924 CB CYS A 599 69.334 0.017 7.457 1.00 0.00 C ATOM 925 SG CYS A 599 70.347 1.141 6.462 1.00 0.00 S ATOM 0 H CYS A 599 69.994 -2.185 6.455 1.00 0.00 H new ATOM 0 HA CYS A 599 71.167 -0.472 8.456 1.00 0.00 H new ATOM 0 HB2 CYS A 599 68.634 -0.519 6.817 1.00 0.00 H new ATOM 0 HB3 CYS A 599 68.740 0.585 8.173 1.00 0.00 H new ATOM 0 HG CYS A 599 70.081 0.965 5.202 1.00 0.00 H new ATOM 930 N PHE A 600 68.385 -2.107 9.290 1.00 0.00 N ATOM 931 CA PHE A 600 67.648 -2.661 10.468 1.00 0.00 C ATOM 932 C PHE A 600 68.639 -3.454 11.317 1.00 0.00 C ATOM 933 O PHE A 600 68.701 -3.318 12.522 1.00 0.00 O ATOM 934 CB PHE A 600 66.536 -3.583 9.953 1.00 0.00 C ATOM 935 CG PHE A 600 65.989 -4.442 11.072 1.00 0.00 C ATOM 936 CD1 PHE A 600 64.832 -4.050 11.756 1.00 0.00 C ATOM 937 CD2 PHE A 600 66.631 -5.640 11.413 1.00 0.00 C ATOM 938 CE1 PHE A 600 64.319 -4.855 12.781 1.00 0.00 C ATOM 939 CE2 PHE A 600 66.119 -6.442 12.438 1.00 0.00 C ATOM 940 CZ PHE A 600 64.963 -6.050 13.122 1.00 0.00 C ATOM 0 H PHE A 600 67.931 -2.259 8.389 1.00 0.00 H new ATOM 0 HA PHE A 600 67.207 -1.866 11.069 1.00 0.00 H new ATOM 0 HB2 PHE A 600 65.733 -2.986 9.521 1.00 0.00 H new ATOM 0 HB3 PHE A 600 66.924 -4.219 9.157 1.00 0.00 H new ATOM 0 HD1 PHE A 600 64.335 -3.128 11.493 1.00 0.00 H new ATOM 0 HD2 PHE A 600 67.522 -5.944 10.884 1.00 0.00 H new ATOM 0 HE1 PHE A 600 63.426 -4.553 13.308 1.00 0.00 H new ATOM 0 HE2 PHE A 600 66.616 -7.364 12.702 1.00 0.00 H new ATOM 0 HZ PHE A 600 64.568 -6.670 13.913 1.00 0.00 H new ATOM 950 N LEU A 601 69.436 -4.257 10.672 1.00 0.00 N ATOM 951 CA LEU A 601 70.468 -5.051 11.389 1.00 0.00 C ATOM 952 C LEU A 601 71.411 -4.075 12.104 1.00 0.00 C ATOM 953 O LEU A 601 72.024 -4.392 13.101 1.00 0.00 O ATOM 954 CB LEU A 601 71.234 -5.869 10.348 1.00 0.00 C ATOM 955 CG LEU A 601 72.388 -6.631 10.997 1.00 0.00 C ATOM 956 CD1 LEU A 601 71.844 -7.866 11.718 1.00 0.00 C ATOM 957 CD2 LEU A 601 73.366 -7.063 9.904 1.00 0.00 C ATOM 0 H LEU A 601 69.415 -4.398 9.662 1.00 0.00 H new ATOM 0 HA LEU A 601 70.023 -5.722 12.124 1.00 0.00 H new ATOM 0 HB2 LEU A 601 70.557 -6.571 9.861 1.00 0.00 H new ATOM 0 HB3 LEU A 601 71.620 -5.208 9.572 1.00 0.00 H new ATOM 0 HG LEU A 601 72.897 -5.993 11.719 1.00 0.00 H new ATOM 0 HD11 LEU A 601 72.668 -8.409 12.181 1.00 0.00 H new ATOM 0 HD12 LEU A 601 71.136 -7.556 12.487 1.00 0.00 H new ATOM 0 HD13 LEU A 601 71.340 -8.514 11.001 1.00 0.00 H new ATOM 0 HD21 LEU A 601 74.196 -7.609 10.353 1.00 0.00 H new ATOM 0 HD22 LEU A 601 72.852 -7.707 9.190 1.00 0.00 H new ATOM 0 HD23 LEU A 601 73.748 -6.182 9.388 1.00 0.00 H new ATOM 969 N LYS A 602 71.509 -2.881 11.584 1.00 0.00 N ATOM 970 CA LYS A 602 72.383 -1.837 12.188 1.00 0.00 C ATOM 971 C LYS A 602 71.592 -1.034 13.228 1.00 0.00 C ATOM 972 O LYS A 602 72.117 -0.638 14.249 1.00 0.00 O ATOM 973 CB LYS A 602 72.847 -0.888 11.078 1.00 0.00 C ATOM 974 CG LYS A 602 74.325 -0.551 11.261 1.00 0.00 C ATOM 975 CD LYS A 602 75.190 -1.737 10.815 1.00 0.00 C ATOM 976 CE LYS A 602 75.226 -1.806 9.285 1.00 0.00 C ATOM 977 NZ LYS A 602 76.452 -2.533 8.850 1.00 0.00 N ATOM 0 H LYS A 602 71.008 -2.580 10.748 1.00 0.00 H new ATOM 0 HA LYS A 602 73.238 -2.310 12.671 1.00 0.00 H new ATOM 0 HB2 LYS A 602 72.689 -1.350 10.104 1.00 0.00 H new ATOM 0 HB3 LYS A 602 72.252 0.025 11.097 1.00 0.00 H new ATOM 0 HG2 LYS A 602 74.580 0.335 10.679 1.00 0.00 H new ATOM 0 HG3 LYS A 602 74.527 -0.315 12.306 1.00 0.00 H new ATOM 0 HD2 LYS A 602 76.201 -1.629 11.207 1.00 0.00 H new ATOM 0 HD3 LYS A 602 74.788 -2.665 11.221 1.00 0.00 H new ATOM 0 HE2 LYS A 602 74.337 -2.315 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 602 75.218 -0.800 8.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 76.586 -2.407 7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 77.278 -2.155 9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 76.349 -3.546 9.063 1.00 0.00 H new ATOM 991 N LEU A 603 70.338 -0.774 12.962 1.00 0.00 N ATOM 992 CA LEU A 603 69.511 0.018 13.919 1.00 0.00 C ATOM 993 C LEU A 603 68.936 -0.906 14.993 1.00 0.00 C ATOM 994 O LEU A 603 69.134 -0.702 16.176 1.00 0.00 O ATOM 995 CB LEU A 603 68.350 0.695 13.175 1.00 0.00 C ATOM 996 CG LEU A 603 68.786 1.155 11.778 1.00 0.00 C ATOM 997 CD1 LEU A 603 67.663 1.978 11.142 1.00 0.00 C ATOM 998 CD2 LEU A 603 70.051 2.015 11.873 1.00 0.00 C ATOM 0 H LEU A 603 69.850 -1.078 12.119 1.00 0.00 H new ATOM 0 HA LEU A 603 70.142 0.777 14.381 1.00 0.00 H new ATOM 0 HB2 LEU A 603 67.514 0.000 13.089 1.00 0.00 H new ATOM 0 HB3 LEU A 603 67.995 1.551 13.749 1.00 0.00 H new ATOM 0 HG LEU A 603 68.997 0.278 11.166 1.00 0.00 H new ATOM 0 HD11 LEU A 603 67.970 2.306 10.149 1.00 0.00 H new ATOM 0 HD12 LEU A 603 66.765 1.366 11.060 1.00 0.00 H new ATOM 0 HD13 LEU A 603 67.453 2.849 11.763 1.00 0.00 H new ATOM 0 HD21 LEU A 603 70.349 2.335 10.875 1.00 0.00 H new ATOM 0 HD22 LEU A 603 69.850 2.891 12.490 1.00 0.00 H new ATOM 0 HD23 LEU A 603 70.855 1.432 12.323 1.00 0.00 H new ATOM 1010 N PHE A 604 68.215 -1.913 14.585 1.00 0.00 N ATOM 1011 CA PHE A 604 67.603 -2.855 15.564 1.00 0.00 C ATOM 1012 C PHE A 604 68.682 -3.742 16.187 1.00 0.00 C ATOM 1013 O PHE A 604 68.484 -4.327 17.234 1.00 0.00 O ATOM 1014 CB PHE A 604 66.578 -3.733 14.845 1.00 0.00 C ATOM 1015 CG PHE A 604 65.590 -4.285 15.848 1.00 0.00 C ATOM 1016 CD1 PHE A 604 65.666 -5.627 16.240 1.00 0.00 C ATOM 1017 CD2 PHE A 604 64.599 -3.454 16.385 1.00 0.00 C ATOM 1018 CE1 PHE A 604 64.751 -6.138 17.168 1.00 0.00 C ATOM 1019 CE2 PHE A 604 63.685 -3.965 17.313 1.00 0.00 C ATOM 1020 CZ PHE A 604 63.760 -5.307 17.704 1.00 0.00 C ATOM 0 H PHE A 604 68.022 -2.126 13.606 1.00 0.00 H new ATOM 0 HA PHE A 604 67.114 -2.283 16.353 1.00 0.00 H new ATOM 0 HB2 PHE A 604 66.055 -3.151 14.086 1.00 0.00 H new ATOM 0 HB3 PHE A 604 67.082 -4.550 14.329 1.00 0.00 H new ATOM 0 HD1 PHE A 604 66.431 -6.268 15.826 1.00 0.00 H new ATOM 0 HD2 PHE A 604 64.540 -2.419 16.083 1.00 0.00 H new ATOM 0 HE1 PHE A 604 64.810 -7.173 17.470 1.00 0.00 H new ATOM 0 HE2 PHE A 604 62.921 -3.324 17.728 1.00 0.00 H new ATOM 0 HZ PHE A 604 63.053 -5.701 18.419 1.00 0.00 H new ATOM 1030 N CYS A 605 69.819 -3.852 15.551 1.00 0.00 N ATOM 1031 CA CYS A 605 70.906 -4.711 16.111 1.00 0.00 C ATOM 1032 C CYS A 605 72.271 -4.065 15.839 1.00 0.00 C ATOM 1033 O CYS A 605 73.253 -4.789 15.785 1.00 0.00 O ATOM 1034 CB CYS A 605 70.841 -6.098 15.461 1.00 0.00 C ATOM 1035 SG CYS A 605 71.578 -7.322 16.573 1.00 0.00 S ATOM 1036 OXT CYS A 605 72.312 -2.855 15.695 1.00 0.00 O ATOM 0 H CYS A 605 70.042 -3.386 14.671 1.00 0.00 H new ATOM 0 HA CYS A 605 70.774 -4.812 17.188 1.00 0.00 H new ATOM 0 HB2 CYS A 605 69.806 -6.363 15.247 1.00 0.00 H new ATOM 0 HB3 CYS A 605 71.371 -6.090 14.509 1.00 0.00 H new ATOM 0 HG CYS A 605 71.521 -8.498 16.023 1.00 0.00 H new