USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=23 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= -0.131 X(o=-0.25,f=-0.49) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -172:sc= -0.118 (180deg=0) USER MOD Set 2.1: A 583 ASN : amide:sc= -0.108 X(o=0.84,f=0.94) USER MOD Set 2.2: A 586 THR OG1 : rot 180:sc= 0.947 USER MOD Set 3.1: A 575 CYS SG : rot 155:sc= -4.75! USER MOD Set 3.2: A 578 CYS SG : rot -109:sc= -3.56! USER MOD Set 3.3: A 596 CYS SG : rot 96:sc= -6.14! USER MOD Set 3.4: A 599 CYS SG : rot -150:sc= 0.685 USER MOD Set 4.1: A 549 CYS SG : rot -51:sc= -0.0656 USER MOD Set 4.2: A 552 CYS SG : rot 123:sc= 1.02 USER MOD Set 4.3: A 569 HIS : no HE2:sc= -3.97 K(o=-5,f=-9!) USER MOD Set 4.4: A 572 HIS : no HD1:sc= -1.96! K(o=-5!,f=-11) USER MOD Set 5.1: A 562 THR OG1 : rot 180:sc= -0.496! USER MOD Set 5.2: A 567 LYS NZ :NH3+ -167:sc= -1.76! (180deg=-0.778) USER MOD Single : A 547 SER OG : rot 170:sc= -0.346 USER MOD Single : A 550 SER OG : rot -60:sc= -0.48 USER MOD Single : A 553 GLN : amide:sc= -2.88! C(o=-2.9!,f=-9.9!) USER MOD Single : A 554 LYS NZ :NH3+ 158:sc= -0.0338 (180deg=-0.279) USER MOD Single : A 557 THR OG1 : rot 52:sc= 0.412 USER MOD Single : A 560 CYS SG : rot 23:sc= 0.923 USER MOD Single : A 564 MET CE :methyl 160:sc= 0 (180deg=-0.147) USER MOD Single : A 566 LYS NZ :NH3+ -140:sc= -0.0521 (180deg=-0.58) USER MOD Single : A 580 LYS NZ :NH3+ 160:sc=-0.00531 (180deg=-0.118) USER MOD Single : A 581 GLN : amide:sc= -0.676 K(o=-0.68,f=0) USER MOD Single : A 584 LYS NZ :NH3+ -162:sc= 0.7 (180deg=0.369) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 GLN : amide:sc= -2.73 K(o=-2.7,f=-0.83) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 593 LYS NZ :NH3+ 168:sc= 0.949 (180deg=0.682) USER MOD Single : A 595 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 GLN : amide:sc= -5.93! C(o=-5.9!,f=-2.3!) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0594 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 46.543 1.635 -6.195 1.00 0.00 N ATOM 110 CA SER A 547 47.193 1.828 -4.863 1.00 0.00 C ATOM 111 C SER A 547 48.146 3.026 -4.924 1.00 0.00 C ATOM 112 O SER A 547 49.093 3.039 -5.683 1.00 0.00 O ATOM 113 CB SER A 547 47.973 0.571 -4.476 1.00 0.00 C ATOM 114 OG SER A 547 47.362 -0.032 -3.343 1.00 0.00 O ATOM 0 HA SER A 547 46.423 2.015 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 547 47.991 -0.131 -5.310 1.00 0.00 H new ATOM 0 HB3 SER A 547 49.009 0.827 -4.252 1.00 0.00 H new ATOM 0 HG SER A 547 47.756 -0.916 -3.191 1.00 0.00 H new ATOM 120 N LEU A 548 47.900 4.034 -4.131 1.00 0.00 N ATOM 121 CA LEU A 548 48.788 5.231 -4.149 1.00 0.00 C ATOM 122 C LEU A 548 50.133 4.888 -3.512 1.00 0.00 C ATOM 123 O LEU A 548 50.202 4.219 -2.500 1.00 0.00 O ATOM 124 CB LEU A 548 48.138 6.373 -3.360 1.00 0.00 C ATOM 125 CG LEU A 548 47.219 7.188 -4.278 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.188 6.268 -4.937 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.494 8.256 -3.454 1.00 0.00 C ATOM 0 H LEU A 548 47.123 4.080 -3.472 1.00 0.00 H new ATOM 0 HA LEU A 548 48.940 5.541 -5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.566 5.969 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 548 48.908 7.018 -2.937 1.00 0.00 H new ATOM 0 HG LEU A 548 47.820 7.665 -5.053 1.00 0.00 H new ATOM 0 HD11 LEU A 548 45.539 6.855 -5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 548 46.702 5.509 -5.527 1.00 0.00 H new ATOM 0 HD13 LEU A 548 45.587 5.784 -4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 548 45.840 8.836 -4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 548 45.899 7.775 -2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.226 8.918 -2.992 1.00 0.00 H new ATOM 139 N CYS A 549 51.202 5.365 -4.089 1.00 0.00 N ATOM 140 CA CYS A 549 52.545 5.098 -3.516 1.00 0.00 C ATOM 141 C CYS A 549 52.764 6.076 -2.377 1.00 0.00 C ATOM 142 O CYS A 549 52.918 7.261 -2.595 1.00 0.00 O ATOM 143 CB CYS A 549 53.616 5.309 -4.591 1.00 0.00 C ATOM 144 SG CYS A 549 55.129 5.999 -3.854 1.00 0.00 S ATOM 0 H CYS A 549 51.199 5.931 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 549 52.610 4.071 -3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 549 53.842 4.361 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.239 5.982 -5.361 1.00 0.00 H new ATOM 0 HG CYS A 549 54.825 7.035 -3.130 1.00 0.00 H new ATOM 149 N SER A 550 52.770 5.600 -1.165 1.00 0.00 N ATOM 150 CA SER A 550 52.977 6.524 -0.022 1.00 0.00 C ATOM 151 C SER A 550 54.217 7.361 -0.319 1.00 0.00 C ATOM 152 O SER A 550 55.314 6.854 -0.448 1.00 0.00 O ATOM 153 CB SER A 550 53.166 5.731 1.267 1.00 0.00 C ATOM 154 OG SER A 550 51.963 5.040 1.570 1.00 0.00 O ATOM 0 H SER A 550 52.641 4.619 -0.919 1.00 0.00 H new ATOM 0 HA SER A 550 52.109 7.170 0.108 1.00 0.00 H new ATOM 0 HB2 SER A 550 53.988 5.024 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.431 6.401 2.085 1.00 0.00 H new ATOM 0 HG SER A 550 51.235 5.686 1.687 1.00 0.00 H new ATOM 160 N GLY A 551 54.027 8.633 -0.485 1.00 0.00 N ATOM 161 CA GLY A 551 55.158 9.534 -0.841 1.00 0.00 C ATOM 162 C GLY A 551 54.809 10.193 -2.174 1.00 0.00 C ATOM 163 O GLY A 551 55.166 11.324 -2.440 1.00 0.00 O ATOM 0 H GLY A 551 53.124 9.098 -0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 551 55.308 10.287 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 551 56.088 8.971 -0.922 1.00 0.00 H new ATOM 167 N CYS A 552 54.089 9.478 -3.004 1.00 0.00 N ATOM 168 CA CYS A 552 53.670 10.023 -4.326 1.00 0.00 C ATOM 169 C CYS A 552 52.182 10.355 -4.274 1.00 0.00 C ATOM 170 O CYS A 552 51.710 11.236 -4.964 1.00 0.00 O ATOM 171 CB CYS A 552 53.892 8.966 -5.406 1.00 0.00 C ATOM 172 SG CYS A 552 55.538 9.164 -6.118 1.00 0.00 S ATOM 0 H CYS A 552 53.771 8.527 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 552 54.253 10.915 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 552 53.787 7.968 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 552 53.134 9.062 -6.184 1.00 0.00 H new ATOM 0 HG CYS A 552 56.201 8.053 -5.994 1.00 0.00 H new ATOM 177 N GLN A 553 51.440 9.636 -3.469 1.00 0.00 N ATOM 178 CA GLN A 553 49.973 9.877 -3.370 1.00 0.00 C ATOM 179 C GLN A 553 49.354 9.713 -4.761 1.00 0.00 C ATOM 180 O GLN A 553 48.366 10.334 -5.100 1.00 0.00 O ATOM 181 CB GLN A 553 49.717 11.286 -2.821 1.00 0.00 C ATOM 182 CG GLN A 553 49.876 11.281 -1.294 1.00 0.00 C ATOM 183 CD GLN A 553 51.160 10.544 -0.896 1.00 0.00 C ATOM 184 OE1 GLN A 553 51.185 9.331 -0.822 1.00 0.00 O ATOM 185 NE2 GLN A 553 52.229 11.233 -0.629 1.00 0.00 N ATOM 0 H GLN A 553 51.793 8.887 -2.873 1.00 0.00 H new ATOM 0 HA GLN A 553 49.516 9.159 -2.689 1.00 0.00 H new ATOM 0 HB2 GLN A 553 50.416 11.993 -3.267 1.00 0.00 H new ATOM 0 HB3 GLN A 553 48.714 11.616 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 553 49.906 12.305 -0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 553 49.014 10.799 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 553 52.208 12.251 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 553 53.089 10.756 -0.357 1.00 0.00 H new ATOM 194 N LYS A 554 49.941 8.857 -5.558 1.00 0.00 N ATOM 195 CA LYS A 554 49.423 8.598 -6.931 1.00 0.00 C ATOM 196 C LYS A 554 49.392 7.083 -7.142 1.00 0.00 C ATOM 197 O LYS A 554 50.289 6.384 -6.709 1.00 0.00 O ATOM 198 CB LYS A 554 50.354 9.239 -7.967 1.00 0.00 C ATOM 199 CG LYS A 554 50.250 10.766 -7.890 1.00 0.00 C ATOM 200 CD LYS A 554 48.862 11.214 -8.360 1.00 0.00 C ATOM 201 CE LYS A 554 48.923 12.668 -8.837 1.00 0.00 C ATOM 202 NZ LYS A 554 49.602 12.729 -10.163 1.00 0.00 N ATOM 0 H LYS A 554 50.771 8.319 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 554 48.426 9.023 -7.046 1.00 0.00 H new ATOM 0 HB2 LYS A 554 51.383 8.927 -7.787 1.00 0.00 H new ATOM 0 HB3 LYS A 554 50.088 8.898 -8.968 1.00 0.00 H new ATOM 0 HG2 LYS A 554 50.424 11.101 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 554 51.020 11.224 -8.511 1.00 0.00 H new ATOM 0 HD2 LYS A 554 48.516 10.570 -9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 554 48.143 11.118 -7.546 1.00 0.00 H new ATOM 0 HE2 LYS A 554 47.916 13.079 -8.913 1.00 0.00 H new ATOM 0 HE3 LYS A 554 49.463 13.277 -8.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 49.328 13.604 -10.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 50.633 12.717 -10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 49.320 11.908 -10.736 1.00 0.00 H new ATOM 216 N PRO A 555 48.368 6.571 -7.782 1.00 0.00 N ATOM 217 CA PRO A 555 48.249 5.107 -8.011 1.00 0.00 C ATOM 218 C PRO A 555 49.535 4.458 -8.515 1.00 0.00 C ATOM 219 O PRO A 555 50.372 5.086 -9.135 1.00 0.00 O ATOM 220 CB PRO A 555 47.150 5.025 -9.060 1.00 0.00 C ATOM 221 CG PRO A 555 46.420 6.372 -9.092 1.00 0.00 C ATOM 222 CD PRO A 555 47.262 7.403 -8.326 1.00 0.00 C ATOM 0 HA PRO A 555 48.035 4.568 -7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 555 47.574 4.799 -10.038 1.00 0.00 H new ATOM 0 HB3 PRO A 555 46.454 4.221 -8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 555 46.269 6.696 -10.122 1.00 0.00 H new ATOM 0 HG3 PRO A 555 45.433 6.278 -8.640 1.00 0.00 H new ATOM 0 HD2 PRO A 555 47.632 8.193 -8.980 1.00 0.00 H new ATOM 0 HD3 PRO A 555 46.690 7.887 -7.534 1.00 0.00 H new ATOM 230 N ILE A 556 49.683 3.196 -8.239 1.00 0.00 N ATOM 231 CA ILE A 556 50.893 2.454 -8.670 1.00 0.00 C ATOM 232 C ILE A 556 50.511 1.513 -9.817 1.00 0.00 C ATOM 233 O ILE A 556 50.028 0.418 -9.602 1.00 0.00 O ATOM 234 CB ILE A 556 51.416 1.657 -7.473 1.00 0.00 C ATOM 235 CG1 ILE A 556 51.939 2.632 -6.406 1.00 0.00 C ATOM 236 CG2 ILE A 556 52.548 0.728 -7.922 1.00 0.00 C ATOM 237 CD1 ILE A 556 51.923 1.961 -5.030 1.00 0.00 C ATOM 0 H ILE A 556 49.003 2.638 -7.723 1.00 0.00 H new ATOM 0 HA ILE A 556 51.669 3.135 -9.018 1.00 0.00 H new ATOM 0 HB ILE A 556 50.608 1.056 -7.055 1.00 0.00 H new ATOM 0 HG12 ILE A 556 52.953 2.946 -6.655 1.00 0.00 H new ATOM 0 HG13 ILE A 556 51.322 3.530 -6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 556 52.916 0.163 -7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 556 52.174 0.038 -8.678 1.00 0.00 H new ATOM 0 HG23 ILE A 556 53.360 1.321 -8.342 1.00 0.00 H new ATOM 0 HD11 ILE A 556 52.295 2.659 -4.280 1.00 0.00 H new ATOM 0 HD12 ILE A 556 50.903 1.669 -4.779 1.00 0.00 H new ATOM 0 HD13 ILE A 556 52.559 1.076 -5.049 1.00 0.00 H new ATOM 249 N THR A 557 50.710 1.943 -11.036 1.00 0.00 N ATOM 250 CA THR A 557 50.347 1.090 -12.205 1.00 0.00 C ATOM 251 C THR A 557 51.454 0.065 -12.469 1.00 0.00 C ATOM 252 O THR A 557 52.352 0.289 -13.259 1.00 0.00 O ATOM 253 CB THR A 557 50.155 1.979 -13.439 1.00 0.00 C ATOM 254 OG1 THR A 557 51.285 2.827 -13.590 1.00 0.00 O ATOM 255 CG2 THR A 557 48.894 2.830 -13.267 1.00 0.00 C ATOM 0 H THR A 557 51.110 2.851 -11.272 1.00 0.00 H new ATOM 0 HA THR A 557 49.420 0.558 -11.991 1.00 0.00 H new ATOM 0 HB THR A 557 50.049 1.353 -14.325 1.00 0.00 H new ATOM 0 HG1 THR A 557 52.104 2.289 -13.567 1.00 0.00 H new ATOM 0 HG21 THR A 557 48.759 3.462 -14.145 1.00 0.00 H new ATOM 0 HG22 THR A 557 48.028 2.178 -13.152 1.00 0.00 H new ATOM 0 HG23 THR A 557 48.996 3.457 -12.381 1.00 0.00 H new ATOM 263 N GLY A 558 51.390 -1.059 -11.807 1.00 0.00 N ATOM 264 CA GLY A 558 52.423 -2.118 -11.995 1.00 0.00 C ATOM 265 C GLY A 558 52.701 -2.770 -10.644 1.00 0.00 C ATOM 266 O GLY A 558 51.849 -2.792 -9.775 1.00 0.00 O ATOM 0 H GLY A 558 50.657 -1.291 -11.136 1.00 0.00 H new ATOM 0 HA2 GLY A 558 52.075 -2.863 -12.711 1.00 0.00 H new ATOM 0 HA3 GLY A 558 53.337 -1.687 -12.403 1.00 0.00 H new ATOM 270 N ARG A 559 53.884 -3.289 -10.447 1.00 0.00 N ATOM 271 CA ARG A 559 54.204 -3.919 -9.135 1.00 0.00 C ATOM 272 C ARG A 559 54.010 -2.876 -8.037 1.00 0.00 C ATOM 273 O ARG A 559 54.061 -1.688 -8.288 1.00 0.00 O ATOM 274 CB ARG A 559 55.658 -4.403 -9.139 1.00 0.00 C ATOM 275 CG ARG A 559 55.711 -5.876 -9.560 1.00 0.00 C ATOM 276 CD ARG A 559 55.857 -6.759 -8.318 1.00 0.00 C ATOM 277 NE ARG A 559 55.679 -8.190 -8.703 1.00 0.00 N ATOM 278 CZ ARG A 559 56.037 -9.144 -7.883 1.00 0.00 C ATOM 279 NH1 ARG A 559 55.879 -10.390 -8.230 1.00 0.00 N ATOM 280 NH2 ARG A 559 56.549 -8.854 -6.719 1.00 0.00 N ATOM 0 H ARG A 559 54.638 -3.304 -11.134 1.00 0.00 H new ATOM 0 HA ARG A 559 53.549 -4.772 -8.958 1.00 0.00 H new ATOM 0 HB2 ARG A 559 56.251 -3.797 -9.824 1.00 0.00 H new ATOM 0 HB3 ARG A 559 56.094 -4.282 -8.147 1.00 0.00 H new ATOM 0 HG2 ARG A 559 54.805 -6.142 -10.104 1.00 0.00 H new ATOM 0 HG3 ARG A 559 56.549 -6.041 -10.237 1.00 0.00 H new ATOM 0 HD2 ARG A 559 56.838 -6.612 -7.867 1.00 0.00 H new ATOM 0 HD3 ARG A 559 55.117 -6.478 -7.569 1.00 0.00 H new ATOM 0 HE ARG A 559 55.276 -8.425 -9.610 1.00 0.00 H new ATOM 0 HH11 ARG A 559 55.477 -10.619 -9.139 1.00 0.00 H new ATOM 0 HH12 ARG A 559 56.157 -11.136 -7.593 1.00 0.00 H new ATOM 0 HH21 ARG A 559 56.672 -7.879 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 559 56.826 -9.602 -6.083 1.00 0.00 H new ATOM 294 N CYS A 560 53.776 -3.301 -6.827 1.00 0.00 N ATOM 295 CA CYS A 560 53.569 -2.316 -5.731 1.00 0.00 C ATOM 296 C CYS A 560 53.992 -2.922 -4.395 1.00 0.00 C ATOM 297 O CYS A 560 53.696 -4.062 -4.092 1.00 0.00 O ATOM 298 CB CYS A 560 52.091 -1.927 -5.673 1.00 0.00 C ATOM 299 SG CYS A 560 51.112 -3.334 -5.090 1.00 0.00 S ATOM 0 H CYS A 560 53.719 -4.281 -6.551 1.00 0.00 H new ATOM 0 HA CYS A 560 54.174 -1.431 -5.925 1.00 0.00 H new ATOM 0 HB2 CYS A 560 51.955 -1.076 -5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 560 51.748 -1.617 -6.660 1.00 0.00 H new ATOM 0 HG CYS A 560 51.873 -4.140 -4.411 1.00 0.00 H new ATOM 305 N ILE A 561 54.681 -2.157 -3.596 1.00 0.00 N ATOM 306 CA ILE A 561 55.133 -2.661 -2.270 1.00 0.00 C ATOM 307 C ILE A 561 54.053 -2.367 -1.228 1.00 0.00 C ATOM 308 O ILE A 561 53.254 -1.466 -1.391 1.00 0.00 O ATOM 309 CB ILE A 561 56.428 -1.949 -1.864 1.00 0.00 C ATOM 310 CG1 ILE A 561 57.345 -1.781 -3.087 1.00 0.00 C ATOM 311 CG2 ILE A 561 57.148 -2.766 -0.787 1.00 0.00 C ATOM 312 CD1 ILE A 561 57.912 -3.139 -3.512 1.00 0.00 C ATOM 0 H ILE A 561 54.952 -1.197 -3.807 1.00 0.00 H new ATOM 0 HA ILE A 561 55.311 -3.735 -2.330 1.00 0.00 H new ATOM 0 HB ILE A 561 56.182 -0.964 -1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 561 56.787 -1.337 -3.911 1.00 0.00 H new ATOM 0 HG13 ILE A 561 58.159 -1.097 -2.849 1.00 0.00 H new ATOM 0 HG21 ILE A 561 58.069 -2.258 -0.500 1.00 0.00 H new ATOM 0 HG22 ILE A 561 56.502 -2.868 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 561 57.386 -3.755 -1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 561 58.560 -3.008 -4.379 1.00 0.00 H new ATOM 0 HD12 ILE A 561 58.487 -3.566 -2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 561 57.093 -3.811 -3.769 1.00 0.00 H new ATOM 324 N THR A 562 54.029 -3.113 -0.155 1.00 0.00 N ATOM 325 CA THR A 562 53.008 -2.872 0.906 1.00 0.00 C ATOM 326 C THR A 562 53.704 -2.812 2.266 1.00 0.00 C ATOM 327 O THR A 562 54.107 -3.820 2.814 1.00 0.00 O ATOM 328 CB THR A 562 51.980 -4.007 0.908 1.00 0.00 C ATOM 329 OG1 THR A 562 51.344 -4.071 -0.358 1.00 0.00 O ATOM 330 CG2 THR A 562 50.936 -3.754 2.001 1.00 0.00 C ATOM 0 H THR A 562 54.674 -3.881 0.032 1.00 0.00 H new ATOM 0 HA THR A 562 52.497 -1.929 0.710 1.00 0.00 H new ATOM 0 HB THR A 562 52.484 -4.953 1.107 1.00 0.00 H new ATOM 0 HG1 THR A 562 50.687 -4.798 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 562 50.205 -4.563 2.001 1.00 0.00 H new ATOM 0 HG22 THR A 562 51.429 -3.711 2.972 1.00 0.00 H new ATOM 0 HG23 THR A 562 50.430 -2.808 1.809 1.00 0.00 H new ATOM 338 N ALA A 563 53.842 -1.636 2.813 1.00 0.00 N ATOM 339 CA ALA A 563 54.507 -1.498 4.140 1.00 0.00 C ATOM 340 C ALA A 563 53.446 -1.582 5.238 1.00 0.00 C ATOM 341 O ALA A 563 52.633 -2.486 5.253 1.00 0.00 O ATOM 342 CB ALA A 563 55.226 -0.148 4.205 1.00 0.00 C ATOM 0 H ALA A 563 53.522 -0.761 2.397 1.00 0.00 H new ATOM 0 HA ALA A 563 55.236 -2.296 4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 563 55.714 -0.042 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 563 55.974 -0.096 3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 563 54.502 0.656 4.073 1.00 0.00 H new ATOM 348 N MET A 564 53.437 -0.643 6.148 1.00 0.00 N ATOM 349 CA MET A 564 52.417 -0.658 7.233 1.00 0.00 C ATOM 350 C MET A 564 51.072 -0.267 6.624 1.00 0.00 C ATOM 351 O MET A 564 50.486 0.740 6.972 1.00 0.00 O ATOM 352 CB MET A 564 52.802 0.360 8.306 1.00 0.00 C ATOM 353 CG MET A 564 54.161 -0.006 8.909 1.00 0.00 C ATOM 354 SD MET A 564 54.720 1.335 9.989 1.00 0.00 S ATOM 355 CE MET A 564 56.371 0.679 10.336 1.00 0.00 C ATOM 0 H MET A 564 54.095 0.135 6.185 1.00 0.00 H new ATOM 0 HA MET A 564 52.357 -1.648 7.685 1.00 0.00 H new ATOM 0 HB2 MET A 564 52.844 1.359 7.873 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.042 0.383 9.087 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.082 -0.934 9.475 1.00 0.00 H new ATOM 0 HG3 MET A 564 54.889 -0.177 8.116 1.00 0.00 H new ATOM 0 HE1 MET A 564 57.017 1.485 10.684 1.00 0.00 H new ATOM 0 HE2 MET A 564 56.303 -0.089 11.106 1.00 0.00 H new ATOM 0 HE3 MET A 564 56.789 0.246 9.427 1.00 0.00 H new ATOM 365 N ALA A 565 50.608 -1.044 5.683 1.00 0.00 N ATOM 366 CA ALA A 565 49.324 -0.730 4.990 1.00 0.00 C ATOM 367 C ALA A 565 49.585 0.406 3.998 1.00 0.00 C ATOM 368 O ALA A 565 48.746 0.749 3.188 1.00 0.00 O ATOM 369 CB ALA A 565 48.254 -0.306 6.005 1.00 0.00 C ATOM 0 H ALA A 565 51.070 -1.894 5.360 1.00 0.00 H new ATOM 0 HA ALA A 565 48.959 -1.614 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 565 47.325 -0.081 5.482 1.00 0.00 H new ATOM 0 HB2 ALA A 565 48.084 -1.116 6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 565 48.592 0.581 6.541 1.00 0.00 H new ATOM 375 N LYS A 566 50.760 0.982 4.061 1.00 0.00 N ATOM 376 CA LYS A 566 51.119 2.092 3.135 1.00 0.00 C ATOM 377 C LYS A 566 51.822 1.513 1.905 1.00 0.00 C ATOM 378 O LYS A 566 52.727 0.709 2.019 1.00 0.00 O ATOM 379 CB LYS A 566 52.065 3.056 3.856 1.00 0.00 C ATOM 380 CG LYS A 566 51.271 4.251 4.389 1.00 0.00 C ATOM 381 CD LYS A 566 52.235 5.276 4.993 1.00 0.00 C ATOM 382 CE LYS A 566 52.914 4.677 6.227 1.00 0.00 C ATOM 383 NZ LYS A 566 54.280 4.203 5.861 1.00 0.00 N ATOM 0 H LYS A 566 51.492 0.725 4.723 1.00 0.00 H new ATOM 0 HA LYS A 566 50.219 2.623 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 566 52.566 2.544 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 566 52.842 3.398 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 566 50.696 4.707 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.557 3.920 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 566 52.985 5.563 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 566 51.694 6.182 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 566 52.976 5.423 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.322 3.848 6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.473 3.299 6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.337 4.071 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 54.984 4.909 6.159 1.00 0.00 H new ATOM 397 N LYS A 567 51.409 1.911 0.731 1.00 0.00 N ATOM 398 CA LYS A 567 52.046 1.380 -0.507 1.00 0.00 C ATOM 399 C LYS A 567 53.216 2.268 -0.917 1.00 0.00 C ATOM 400 O LYS A 567 53.429 3.329 -0.369 1.00 0.00 O ATOM 401 CB LYS A 567 51.013 1.350 -1.635 1.00 0.00 C ATOM 402 CG LYS A 567 50.367 -0.034 -1.705 1.00 0.00 C ATOM 403 CD LYS A 567 49.865 -0.444 -0.319 1.00 0.00 C ATOM 404 CE LYS A 567 49.258 -1.846 -0.384 1.00 0.00 C ATOM 405 NZ LYS A 567 49.789 -2.584 -1.567 1.00 0.00 N ATOM 0 H LYS A 567 50.657 2.582 0.577 1.00 0.00 H new ATOM 0 HA LYS A 567 52.414 0.372 -0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 567 50.250 2.110 -1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 567 51.491 1.587 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 567 49.538 -0.023 -2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 567 51.089 -0.764 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 567 50.687 -0.426 0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 567 49.120 0.269 0.034 1.00 0.00 H new ATOM 0 HE2 LYS A 567 49.491 -2.393 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 567 48.172 -1.777 -0.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 49.217 -3.437 -1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.744 -1.972 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 50.777 -2.858 -1.391 1.00 0.00 H new ATOM 419 N PHE A 568 53.970 1.830 -1.884 1.00 0.00 N ATOM 420 CA PHE A 568 55.142 2.618 -2.364 1.00 0.00 C ATOM 421 C PHE A 568 55.492 2.151 -3.771 1.00 0.00 C ATOM 422 O PHE A 568 55.542 0.963 -4.032 1.00 0.00 O ATOM 423 CB PHE A 568 56.360 2.342 -1.474 1.00 0.00 C ATOM 424 CG PHE A 568 56.206 2.993 -0.118 1.00 0.00 C ATOM 425 CD1 PHE A 568 55.641 2.274 0.944 1.00 0.00 C ATOM 426 CD2 PHE A 568 56.643 4.308 0.083 1.00 0.00 C ATOM 427 CE1 PHE A 568 55.512 2.871 2.204 1.00 0.00 C ATOM 428 CE2 PHE A 568 56.512 4.905 1.343 1.00 0.00 C ATOM 429 CZ PHE A 568 55.947 4.186 2.403 1.00 0.00 C ATOM 0 H PHE A 568 53.823 0.946 -2.371 1.00 0.00 H new ATOM 0 HA PHE A 568 54.893 3.679 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 568 56.488 1.266 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.261 2.717 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 568 55.305 1.259 0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 568 57.081 4.862 -0.734 1.00 0.00 H new ATOM 0 HE1 PHE A 568 55.077 2.317 3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 568 56.847 5.920 1.497 1.00 0.00 H new ATOM 0 HZ PHE A 568 55.847 4.646 3.375 1.00 0.00 H new ATOM 439 N HIS A 569 55.775 3.051 -4.675 1.00 0.00 N ATOM 440 CA HIS A 569 56.165 2.599 -6.036 1.00 0.00 C ATOM 441 C HIS A 569 57.388 1.697 -5.860 1.00 0.00 C ATOM 442 O HIS A 569 58.292 2.034 -5.122 1.00 0.00 O ATOM 443 CB HIS A 569 56.547 3.799 -6.912 1.00 0.00 C ATOM 444 CG HIS A 569 55.315 4.442 -7.489 1.00 0.00 C ATOM 445 ND1 HIS A 569 54.931 5.725 -7.140 1.00 0.00 N ATOM 446 CD2 HIS A 569 54.384 4.006 -8.399 1.00 0.00 C ATOM 447 CE1 HIS A 569 53.813 6.020 -7.829 1.00 0.00 C ATOM 448 NE2 HIS A 569 53.437 5.005 -8.611 1.00 0.00 N ATOM 0 H HIS A 569 55.753 4.061 -4.532 1.00 0.00 H new ATOM 0 HA HIS A 569 55.339 2.077 -6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.102 4.527 -6.320 1.00 0.00 H new ATOM 0 HB3 HIS A 569 57.206 3.474 -7.717 1.00 0.00 H new ATOM 0 HD1 HIS A 569 55.409 6.337 -6.479 1.00 0.00 H new ATOM 0 HD2 HIS A 569 54.386 3.037 -8.877 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.286 6.960 -7.758 1.00 0.00 H new ATOM 456 N PRO A 570 57.421 0.561 -6.506 1.00 0.00 N ATOM 457 CA PRO A 570 58.578 -0.371 -6.373 1.00 0.00 C ATOM 458 C PRO A 570 59.930 0.325 -6.587 1.00 0.00 C ATOM 459 O PRO A 570 60.978 -0.265 -6.412 1.00 0.00 O ATOM 460 CB PRO A 570 58.292 -1.390 -7.473 1.00 0.00 C ATOM 461 CG PRO A 570 56.816 -1.256 -7.866 1.00 0.00 C ATOM 462 CD PRO A 570 56.322 0.117 -7.403 1.00 0.00 C ATOM 0 HA PRO A 570 58.665 -0.802 -5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 570 58.934 -1.211 -8.335 1.00 0.00 H new ATOM 0 HB3 PRO A 570 58.503 -2.400 -7.122 1.00 0.00 H new ATOM 0 HG2 PRO A 570 56.699 -1.358 -8.945 1.00 0.00 H new ATOM 0 HG3 PRO A 570 56.226 -2.048 -7.405 1.00 0.00 H new ATOM 0 HD2 PRO A 570 56.178 0.801 -8.239 1.00 0.00 H new ATOM 0 HD3 PRO A 570 55.369 0.051 -6.878 1.00 0.00 H new ATOM 470 N GLU A 571 59.900 1.579 -6.951 1.00 0.00 N ATOM 471 CA GLU A 571 61.160 2.344 -7.170 1.00 0.00 C ATOM 472 C GLU A 571 61.225 3.520 -6.184 1.00 0.00 C ATOM 473 O GLU A 571 62.228 4.201 -6.091 1.00 0.00 O ATOM 474 CB GLU A 571 61.181 2.884 -8.602 1.00 0.00 C ATOM 475 CG GLU A 571 59.968 3.792 -8.822 1.00 0.00 C ATOM 476 CD GLU A 571 60.066 4.463 -10.193 1.00 0.00 C ATOM 477 OE1 GLU A 571 59.734 3.817 -11.173 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.471 5.614 -10.239 1.00 0.00 O ATOM 0 H GLU A 571 59.044 2.112 -7.108 1.00 0.00 H new ATOM 0 HA GLU A 571 62.016 1.688 -7.011 1.00 0.00 H new ATOM 0 HB2 GLU A 571 62.102 3.440 -8.779 1.00 0.00 H new ATOM 0 HB3 GLU A 571 61.165 2.059 -9.314 1.00 0.00 H new ATOM 0 HG2 GLU A 571 59.049 3.209 -8.757 1.00 0.00 H new ATOM 0 HG3 GLU A 571 59.922 4.549 -8.039 1.00 0.00 H new ATOM 485 N HIS A 572 60.164 3.765 -5.448 1.00 0.00 N ATOM 486 CA HIS A 572 60.175 4.899 -4.475 1.00 0.00 C ATOM 487 C HIS A 572 60.331 4.348 -3.060 1.00 0.00 C ATOM 488 O HIS A 572 60.701 5.059 -2.146 1.00 0.00 O ATOM 489 CB HIS A 572 58.881 5.714 -4.603 1.00 0.00 C ATOM 490 CG HIS A 572 58.888 6.398 -5.946 1.00 0.00 C ATOM 491 ND1 HIS A 572 57.743 6.906 -6.554 1.00 0.00 N ATOM 492 CD2 HIS A 572 59.915 6.654 -6.824 1.00 0.00 C ATOM 493 CE1 HIS A 572 58.115 7.428 -7.739 1.00 0.00 C ATOM 494 NE2 HIS A 572 59.423 7.300 -7.949 1.00 0.00 N ATOM 0 H HIS A 572 59.296 3.230 -5.481 1.00 0.00 H new ATOM 0 HA HIS A 572 61.015 5.560 -4.691 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.011 5.063 -4.512 1.00 0.00 H new ATOM 0 HB3 HIS A 572 58.814 6.450 -3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 572 60.950 6.391 -6.662 1.00 0.00 H new ATOM 0 HE1 HIS A 572 57.434 7.894 -8.435 1.00 0.00 H new ATOM 0 HE2 HIS A 572 59.952 7.611 -8.764 1.00 0.00 H new ATOM 502 N PHE A 573 60.094 3.075 -2.881 1.00 0.00 N ATOM 503 CA PHE A 573 60.276 2.467 -1.538 1.00 0.00 C ATOM 504 C PHE A 573 61.779 2.360 -1.306 1.00 0.00 C ATOM 505 O PHE A 573 62.404 1.376 -1.650 1.00 0.00 O ATOM 506 CB PHE A 573 59.640 1.072 -1.512 1.00 0.00 C ATOM 507 CG PHE A 573 59.483 0.585 -0.080 1.00 0.00 C ATOM 508 CD1 PHE A 573 58.260 0.046 0.339 1.00 0.00 C ATOM 509 CD2 PHE A 573 60.552 0.663 0.825 1.00 0.00 C ATOM 510 CE1 PHE A 573 58.105 -0.411 1.653 1.00 0.00 C ATOM 511 CE2 PHE A 573 60.395 0.207 2.138 1.00 0.00 C ATOM 512 CZ PHE A 573 59.172 -0.330 2.552 1.00 0.00 C ATOM 0 H PHE A 573 59.782 2.433 -3.610 1.00 0.00 H new ATOM 0 HA PHE A 573 59.803 3.069 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 573 58.666 1.101 -2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 573 60.259 0.373 -2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 573 57.434 -0.017 -0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 573 61.498 1.076 0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 573 57.161 -0.826 1.972 1.00 0.00 H new ATOM 0 HE2 PHE A 573 61.219 0.270 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 573 59.052 -0.682 3.566 1.00 0.00 H new ATOM 522 N VAL A 574 62.368 3.383 -0.759 1.00 0.00 N ATOM 523 CA VAL A 574 63.841 3.366 -0.533 1.00 0.00 C ATOM 524 C VAL A 574 64.154 3.222 0.958 1.00 0.00 C ATOM 525 O VAL A 574 63.276 3.246 1.799 1.00 0.00 O ATOM 526 CB VAL A 574 64.452 4.669 -1.061 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.176 4.795 -2.564 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.832 5.864 -0.327 1.00 0.00 C ATOM 0 H VAL A 574 61.893 4.234 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 574 64.268 2.515 -1.063 1.00 0.00 H new ATOM 0 HB VAL A 574 65.528 4.656 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.611 5.722 -2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 574 64.620 3.949 -3.088 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.100 4.804 -2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.268 6.789 -0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.755 5.876 -0.495 1.00 0.00 H new ATOM 0 HG23 VAL A 574 64.031 5.778 0.741 1.00 0.00 H new ATOM 538 N CYS A 575 65.412 3.071 1.282 1.00 0.00 N ATOM 539 CA CYS A 575 65.822 2.921 2.707 1.00 0.00 C ATOM 540 C CYS A 575 65.793 4.284 3.398 1.00 0.00 C ATOM 541 O CYS A 575 66.339 5.249 2.900 1.00 0.00 O ATOM 542 CB CYS A 575 67.246 2.364 2.754 1.00 0.00 C ATOM 543 SG CYS A 575 67.910 2.507 4.434 1.00 0.00 S ATOM 0 H CYS A 575 66.180 3.045 0.611 1.00 0.00 H new ATOM 0 HA CYS A 575 65.136 2.244 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 575 67.248 1.320 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.882 2.908 2.055 1.00 0.00 H new ATOM 0 HG CYS A 575 68.834 1.611 4.613 1.00 0.00 H new ATOM 548 N ALA A 576 65.170 4.370 4.546 1.00 0.00 N ATOM 549 CA ALA A 576 65.117 5.673 5.276 1.00 0.00 C ATOM 550 C ALA A 576 66.502 5.993 5.862 1.00 0.00 C ATOM 551 O ALA A 576 66.624 6.483 6.969 1.00 0.00 O ATOM 552 CB ALA A 576 64.086 5.582 6.404 1.00 0.00 C ATOM 0 H ALA A 576 64.696 3.595 5.009 1.00 0.00 H new ATOM 0 HA ALA A 576 64.829 6.466 4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 576 64.046 6.532 6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 576 63.105 5.360 5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 576 64.372 4.789 7.095 1.00 0.00 H new ATOM 558 N PHE A 577 67.542 5.723 5.116 1.00 0.00 N ATOM 559 CA PHE A 577 68.927 6.007 5.596 1.00 0.00 C ATOM 560 C PHE A 577 69.768 6.452 4.403 1.00 0.00 C ATOM 561 O PHE A 577 70.266 7.560 4.355 1.00 0.00 O ATOM 562 CB PHE A 577 69.535 4.736 6.196 1.00 0.00 C ATOM 563 CG PHE A 577 70.643 5.102 7.158 1.00 0.00 C ATOM 564 CD1 PHE A 577 71.980 4.915 6.789 1.00 0.00 C ATOM 565 CD2 PHE A 577 70.332 5.627 8.419 1.00 0.00 C ATOM 566 CE1 PHE A 577 73.006 5.251 7.680 1.00 0.00 C ATOM 567 CE2 PHE A 577 71.358 5.963 9.309 1.00 0.00 C ATOM 568 CZ PHE A 577 72.695 5.775 8.940 1.00 0.00 C ATOM 0 H PHE A 577 67.489 5.313 4.184 1.00 0.00 H new ATOM 0 HA PHE A 577 68.905 6.787 6.357 1.00 0.00 H new ATOM 0 HB2 PHE A 577 68.766 4.164 6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 577 69.926 4.099 5.402 1.00 0.00 H new ATOM 0 HD1 PHE A 577 72.220 4.511 5.817 1.00 0.00 H new ATOM 0 HD2 PHE A 577 69.301 5.772 8.704 1.00 0.00 H new ATOM 0 HE1 PHE A 577 74.038 5.106 7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 577 71.118 6.368 10.281 1.00 0.00 H new ATOM 0 HZ PHE A 577 73.487 6.034 9.627 1.00 0.00 H new ATOM 578 N CYS A 578 69.914 5.590 3.433 1.00 0.00 N ATOM 579 CA CYS A 578 70.707 5.941 2.220 1.00 0.00 C ATOM 580 C CYS A 578 69.746 6.388 1.116 1.00 0.00 C ATOM 581 O CYS A 578 70.131 7.053 0.175 1.00 0.00 O ATOM 582 CB CYS A 578 71.498 4.717 1.754 1.00 0.00 C ATOM 583 SG CYS A 578 70.452 3.243 1.854 1.00 0.00 S ATOM 0 H CYS A 578 69.515 4.651 3.429 1.00 0.00 H new ATOM 0 HA CYS A 578 71.404 6.747 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.842 4.862 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 578 72.386 4.588 2.373 1.00 0.00 H new ATOM 0 HG CYS A 578 70.862 2.485 2.827 1.00 0.00 H new ATOM 588 N LEU A 579 68.491 6.029 1.241 1.00 0.00 N ATOM 589 CA LEU A 579 67.469 6.424 0.223 1.00 0.00 C ATOM 590 C LEU A 579 67.917 5.996 -1.179 1.00 0.00 C ATOM 591 O LEU A 579 67.439 6.509 -2.173 1.00 0.00 O ATOM 592 CB LEU A 579 67.268 7.944 0.258 1.00 0.00 C ATOM 593 CG LEU A 579 66.804 8.373 1.656 1.00 0.00 C ATOM 594 CD1 LEU A 579 67.982 8.970 2.430 1.00 0.00 C ATOM 595 CD2 LEU A 579 65.695 9.422 1.528 1.00 0.00 C ATOM 0 H LEU A 579 68.128 5.472 2.015 1.00 0.00 H new ATOM 0 HA LEU A 579 66.529 5.925 0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.199 8.449 0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.530 8.240 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 579 66.423 7.503 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 579 67.649 9.274 3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.771 8.224 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 579 68.366 9.838 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 579 65.366 9.726 2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 579 66.076 10.290 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 579 64.853 8.997 0.981 1.00 0.00 H new ATOM 607 N LYS A 580 68.821 5.057 -1.270 1.00 0.00 N ATOM 608 CA LYS A 580 69.286 4.596 -2.611 1.00 0.00 C ATOM 609 C LYS A 580 68.162 3.800 -3.284 1.00 0.00 C ATOM 610 O LYS A 580 67.754 4.093 -4.391 1.00 0.00 O ATOM 611 CB LYS A 580 70.531 3.710 -2.447 1.00 0.00 C ATOM 612 CG LYS A 580 70.194 2.480 -1.594 1.00 0.00 C ATOM 613 CD LYS A 580 71.482 1.867 -1.033 1.00 0.00 C ATOM 614 CE LYS A 580 71.534 0.374 -1.370 1.00 0.00 C ATOM 615 NZ LYS A 580 71.742 0.203 -2.836 1.00 0.00 N ATOM 0 H LYS A 580 69.257 4.590 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 580 69.543 5.456 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 580 70.894 3.395 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.333 4.279 -1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.530 2.763 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 580 69.662 1.743 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.350 2.375 -1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.522 2.007 0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.342 -0.106 -0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 580 70.607 -0.111 -1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.110 -0.751 -3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 70.837 0.330 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.424 0.911 -3.175 1.00 0.00 H new ATOM 629 N GLN A 581 67.660 2.802 -2.608 1.00 0.00 N ATOM 630 CA GLN A 581 66.559 1.968 -3.162 1.00 0.00 C ATOM 631 C GLN A 581 66.230 0.895 -2.132 1.00 0.00 C ATOM 632 O GLN A 581 67.040 0.583 -1.281 1.00 0.00 O ATOM 633 CB GLN A 581 67.000 1.302 -4.472 1.00 0.00 C ATOM 634 CG GLN A 581 65.899 1.456 -5.527 1.00 0.00 C ATOM 635 CD GLN A 581 65.302 0.087 -5.852 1.00 0.00 C ATOM 636 OE1 GLN A 581 65.789 -0.614 -6.716 1.00 0.00 O ATOM 637 NE2 GLN A 581 64.259 -0.324 -5.189 1.00 0.00 N ATOM 0 H GLN A 581 67.974 2.526 -1.678 1.00 0.00 H new ATOM 0 HA GLN A 581 65.688 2.589 -3.371 1.00 0.00 H new ATOM 0 HB2 GLN A 581 67.925 1.756 -4.829 1.00 0.00 H new ATOM 0 HB3 GLN A 581 67.209 0.246 -4.302 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.121 2.125 -5.159 1.00 0.00 H new ATOM 0 HG3 GLN A 581 66.308 1.909 -6.430 1.00 0.00 H new ATOM 0 HE21 GLN A 581 63.851 0.266 -4.464 1.00 0.00 H new ATOM 0 HE22 GLN A 581 63.850 -1.236 -5.395 1.00 0.00 H new ATOM 646 N LEU A 582 65.057 0.331 -2.183 1.00 0.00 N ATOM 647 CA LEU A 582 64.712 -0.710 -1.179 1.00 0.00 C ATOM 648 C LEU A 582 63.562 -1.583 -1.682 1.00 0.00 C ATOM 649 O LEU A 582 62.781 -1.183 -2.524 1.00 0.00 O ATOM 650 CB LEU A 582 64.310 -0.023 0.128 1.00 0.00 C ATOM 651 CG LEU A 582 64.603 -0.947 1.307 1.00 0.00 C ATOM 652 CD1 LEU A 582 66.114 -1.072 1.503 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.965 -0.372 2.574 1.00 0.00 C ATOM 0 H LEU A 582 64.331 0.542 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 582 65.579 -1.350 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 582 64.858 0.912 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 582 63.250 0.229 0.106 1.00 0.00 H new ATOM 0 HG LEU A 582 64.186 -1.934 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 582 66.318 -1.733 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.565 -1.485 0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.538 -0.088 1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 582 64.173 -1.031 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 582 64.380 0.616 2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.887 -0.291 2.434 1.00 0.00 H new ATOM 665 N ASN A 583 63.461 -2.778 -1.161 1.00 0.00 N ATOM 666 CA ASN A 583 62.374 -3.702 -1.582 1.00 0.00 C ATOM 667 C ASN A 583 61.885 -4.489 -0.363 1.00 0.00 C ATOM 668 O ASN A 583 62.664 -5.087 0.355 1.00 0.00 O ATOM 669 CB ASN A 583 62.910 -4.674 -2.638 1.00 0.00 C ATOM 670 CG ASN A 583 64.156 -5.385 -2.102 1.00 0.00 C ATOM 671 OD1 ASN A 583 65.247 -4.857 -2.171 1.00 0.00 O ATOM 672 ND2 ASN A 583 64.037 -6.568 -1.565 1.00 0.00 N ATOM 0 H ASN A 583 64.093 -3.154 -0.455 1.00 0.00 H new ATOM 0 HA ASN A 583 61.548 -3.130 -2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 583 62.144 -5.406 -2.894 1.00 0.00 H new ATOM 0 HB3 ASN A 583 63.153 -4.134 -3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 583 64.860 -7.049 -1.203 1.00 0.00 H new ATOM 0 HD22 ASN A 583 63.120 -7.012 -1.507 1.00 0.00 H new ATOM 679 N LYS A 584 60.599 -4.493 -0.129 1.00 0.00 N ATOM 680 CA LYS A 584 60.040 -5.240 1.038 1.00 0.00 C ATOM 681 C LYS A 584 60.530 -6.692 0.997 1.00 0.00 C ATOM 682 O LYS A 584 60.624 -7.358 2.010 1.00 0.00 O ATOM 683 CB LYS A 584 58.507 -5.202 0.952 1.00 0.00 C ATOM 684 CG LYS A 584 57.886 -6.303 1.823 1.00 0.00 C ATOM 685 CD LYS A 584 58.173 -6.024 3.302 1.00 0.00 C ATOM 686 CE LYS A 584 57.494 -4.716 3.724 1.00 0.00 C ATOM 687 NZ LYS A 584 57.139 -4.783 5.171 1.00 0.00 N ATOM 0 H LYS A 584 59.907 -4.008 -0.700 1.00 0.00 H new ATOM 0 HA LYS A 584 60.369 -4.783 1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 584 58.144 -4.227 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 584 58.193 -5.331 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 584 56.810 -6.348 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 584 58.293 -7.274 1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 584 57.808 -6.848 3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 584 59.248 -5.956 3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 584 58.160 -3.873 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 584 56.598 -4.550 3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 56.427 -4.057 5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 56.753 -5.723 5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 57.990 -4.616 5.745 1.00 0.00 H new ATOM 701 N GLY A 585 60.832 -7.181 -0.176 1.00 0.00 N ATOM 702 CA GLY A 585 61.306 -8.588 -0.324 1.00 0.00 C ATOM 703 C GLY A 585 62.444 -8.898 0.653 1.00 0.00 C ATOM 704 O GLY A 585 62.543 -10.000 1.156 1.00 0.00 O ATOM 0 H GLY A 585 60.769 -6.658 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 585 60.477 -9.274 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 585 61.646 -8.754 -1.346 1.00 0.00 H new ATOM 708 N THR A 586 63.311 -7.954 0.921 1.00 0.00 N ATOM 709 CA THR A 586 64.442 -8.238 1.859 1.00 0.00 C ATOM 710 C THR A 586 64.862 -6.968 2.605 1.00 0.00 C ATOM 711 O THR A 586 66.028 -6.771 2.891 1.00 0.00 O ATOM 712 CB THR A 586 65.642 -8.773 1.065 1.00 0.00 C ATOM 713 OG1 THR A 586 65.939 -7.880 0.001 1.00 0.00 O ATOM 714 CG2 THR A 586 65.314 -10.155 0.495 1.00 0.00 C ATOM 0 H THR A 586 63.287 -7.010 0.537 1.00 0.00 H new ATOM 0 HA THR A 586 64.110 -8.980 2.586 1.00 0.00 H new ATOM 0 HB THR A 586 66.504 -8.854 1.727 1.00 0.00 H new ATOM 0 HG1 THR A 586 66.706 -8.219 -0.506 1.00 0.00 H new ATOM 0 HG21 THR A 586 66.170 -10.529 -0.067 1.00 0.00 H new ATOM 0 HG22 THR A 586 65.088 -10.841 1.311 1.00 0.00 H new ATOM 0 HG23 THR A 586 64.450 -10.080 -0.166 1.00 0.00 H new ATOM 722 N PHE A 587 63.936 -6.110 2.939 1.00 0.00 N ATOM 723 CA PHE A 587 64.317 -4.873 3.678 1.00 0.00 C ATOM 724 C PHE A 587 64.184 -5.113 5.181 1.00 0.00 C ATOM 725 O PHE A 587 63.780 -6.168 5.629 1.00 0.00 O ATOM 726 CB PHE A 587 63.406 -3.699 3.269 1.00 0.00 C ATOM 727 CG PHE A 587 62.235 -3.575 4.225 1.00 0.00 C ATOM 728 CD1 PHE A 587 61.412 -4.680 4.481 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.976 -2.352 4.857 1.00 0.00 C ATOM 730 CE1 PHE A 587 60.336 -4.562 5.368 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.899 -2.235 5.743 1.00 0.00 C ATOM 732 CZ PHE A 587 60.079 -3.340 5.999 1.00 0.00 C ATOM 0 H PHE A 587 62.942 -6.210 2.734 1.00 0.00 H new ATOM 0 HA PHE A 587 65.349 -4.624 3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 587 63.979 -2.772 3.264 1.00 0.00 H new ATOM 0 HB3 PHE A 587 63.039 -3.852 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 587 61.608 -5.623 3.993 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.608 -1.499 4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 587 59.704 -5.415 5.566 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.700 -1.291 6.230 1.00 0.00 H new ATOM 0 HZ PHE A 587 59.248 -3.249 6.683 1.00 0.00 H new ATOM 742 N LYS A 588 64.502 -4.115 5.946 1.00 0.00 N ATOM 743 CA LYS A 588 64.388 -4.207 7.424 1.00 0.00 C ATOM 744 C LYS A 588 63.837 -2.871 7.918 1.00 0.00 C ATOM 745 O LYS A 588 63.654 -1.954 7.141 1.00 0.00 O ATOM 746 CB LYS A 588 65.770 -4.454 8.035 1.00 0.00 C ATOM 747 CG LYS A 588 66.213 -5.905 7.800 1.00 0.00 C ATOM 748 CD LYS A 588 65.295 -6.879 8.549 1.00 0.00 C ATOM 749 CE LYS A 588 65.161 -6.453 10.014 1.00 0.00 C ATOM 750 NZ LYS A 588 64.598 -7.579 10.810 1.00 0.00 N ATOM 0 H LYS A 588 64.844 -3.218 5.602 1.00 0.00 H new ATOM 0 HA LYS A 588 63.733 -5.029 7.713 1.00 0.00 H new ATOM 0 HB2 LYS A 588 66.496 -3.771 7.594 1.00 0.00 H new ATOM 0 HB3 LYS A 588 65.744 -4.245 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 588 66.195 -6.128 6.733 1.00 0.00 H new ATOM 0 HG3 LYS A 588 67.242 -6.036 8.136 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.313 -6.901 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 588 65.699 -7.890 8.491 1.00 0.00 H new ATOM 0 HE2 LYS A 588 66.135 -6.165 10.410 1.00 0.00 H new ATOM 0 HE3 LYS A 588 64.514 -5.579 10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 64.507 -7.290 11.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 63.661 -7.834 10.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 65.232 -8.401 10.745 1.00 0.00 H new ATOM 764 N GLU A 589 63.566 -2.735 9.185 1.00 0.00 N ATOM 765 CA GLU A 589 63.028 -1.436 9.672 1.00 0.00 C ATOM 766 C GLU A 589 63.417 -1.204 11.131 1.00 0.00 C ATOM 767 O GLU A 589 63.636 -2.127 11.892 1.00 0.00 O ATOM 768 CB GLU A 589 61.499 -1.426 9.534 1.00 0.00 C ATOM 769 CG GLU A 589 60.855 -2.056 10.772 1.00 0.00 C ATOM 770 CD GLU A 589 59.413 -2.455 10.449 1.00 0.00 C ATOM 771 OE1 GLU A 589 59.221 -3.548 9.941 1.00 0.00 O ATOM 772 OE2 GLU A 589 58.526 -1.660 10.712 1.00 0.00 O ATOM 0 H GLU A 589 63.691 -3.456 9.896 1.00 0.00 H new ATOM 0 HA GLU A 589 63.454 -0.634 9.069 1.00 0.00 H new ATOM 0 HB2 GLU A 589 61.144 -0.403 9.411 1.00 0.00 H new ATOM 0 HB3 GLU A 589 61.203 -1.976 8.641 1.00 0.00 H new ATOM 0 HG2 GLU A 589 61.424 -2.931 11.086 1.00 0.00 H new ATOM 0 HG3 GLU A 589 60.871 -1.350 11.603 1.00 0.00 H new ATOM 779 N GLN A 590 63.490 0.038 11.512 1.00 0.00 N ATOM 780 CA GLN A 590 63.845 0.397 12.909 1.00 0.00 C ATOM 781 C GLN A 590 63.251 1.772 13.199 1.00 0.00 C ATOM 782 O GLN A 590 63.081 2.574 12.307 1.00 0.00 O ATOM 783 CB GLN A 590 65.368 0.456 13.055 1.00 0.00 C ATOM 784 CG GLN A 590 65.742 0.676 14.525 1.00 0.00 C ATOM 785 CD GLN A 590 65.495 -0.608 15.317 1.00 0.00 C ATOM 786 OE1 GLN A 590 64.967 -0.571 16.410 1.00 0.00 O ATOM 787 NE2 GLN A 590 65.859 -1.749 14.806 1.00 0.00 N ATOM 0 H GLN A 590 63.315 0.835 10.901 1.00 0.00 H new ATOM 0 HA GLN A 590 63.455 -0.345 13.606 1.00 0.00 H new ATOM 0 HB2 GLN A 590 65.813 -0.470 12.692 1.00 0.00 H new ATOM 0 HB3 GLN A 590 65.770 1.264 12.443 1.00 0.00 H new ATOM 0 HG2 GLN A 590 66.789 0.968 14.604 1.00 0.00 H new ATOM 0 HG3 GLN A 590 65.151 1.492 14.942 1.00 0.00 H new ATOM 0 HE21 GLN A 590 66.302 -1.778 13.888 1.00 0.00 H new ATOM 0 HE22 GLN A 590 65.701 -2.613 15.324 1.00 0.00 H new ATOM 796 N ASN A 591 62.933 2.054 14.431 1.00 0.00 N ATOM 797 CA ASN A 591 62.351 3.387 14.767 1.00 0.00 C ATOM 798 C ASN A 591 61.120 3.670 13.890 1.00 0.00 C ATOM 799 O ASN A 591 60.700 4.803 13.757 1.00 0.00 O ATOM 800 CB ASN A 591 63.406 4.474 14.534 1.00 0.00 C ATOM 801 CG ASN A 591 64.446 4.428 15.655 1.00 0.00 C ATOM 802 OD1 ASN A 591 64.129 4.651 16.806 1.00 0.00 O ATOM 803 ND2 ASN A 591 65.685 4.146 15.364 1.00 0.00 N ATOM 0 H ASN A 591 63.050 1.420 15.222 1.00 0.00 H new ATOM 0 HA ASN A 591 62.044 3.387 15.813 1.00 0.00 H new ATOM 0 HB2 ASN A 591 63.890 4.324 13.569 1.00 0.00 H new ATOM 0 HB3 ASN A 591 62.932 5.455 14.504 1.00 0.00 H new ATOM 0 HD21 ASN A 591 66.388 4.113 16.103 1.00 0.00 H new ATOM 0 HD22 ASN A 591 65.952 3.959 14.398 1.00 0.00 H new ATOM 810 N ASP A 592 60.541 2.648 13.300 1.00 0.00 N ATOM 811 CA ASP A 592 59.328 2.840 12.438 1.00 0.00 C ATOM 812 C ASP A 592 59.726 3.350 11.047 1.00 0.00 C ATOM 813 O ASP A 592 58.975 4.059 10.403 1.00 0.00 O ATOM 814 CB ASP A 592 58.375 3.849 13.089 1.00 0.00 C ATOM 815 CG ASP A 592 56.933 3.533 12.681 1.00 0.00 C ATOM 816 OD1 ASP A 592 56.426 4.207 11.799 1.00 0.00 O ATOM 817 OD2 ASP A 592 56.361 2.622 13.257 1.00 0.00 O ATOM 0 H ASP A 592 60.860 1.682 13.380 1.00 0.00 H new ATOM 0 HA ASP A 592 58.829 1.876 12.335 1.00 0.00 H new ATOM 0 HB2 ASP A 592 58.473 3.809 14.174 1.00 0.00 H new ATOM 0 HB3 ASP A 592 58.637 4.862 12.782 1.00 0.00 H new ATOM 822 N LYS A 593 60.887 2.991 10.569 1.00 0.00 N ATOM 823 CA LYS A 593 61.310 3.452 9.213 1.00 0.00 C ATOM 824 C LYS A 593 62.063 2.315 8.513 1.00 0.00 C ATOM 825 O LYS A 593 62.664 1.479 9.157 1.00 0.00 O ATOM 826 CB LYS A 593 62.206 4.700 9.318 1.00 0.00 C ATOM 827 CG LYS A 593 62.598 4.971 10.776 1.00 0.00 C ATOM 828 CD LYS A 593 63.088 6.416 10.917 1.00 0.00 C ATOM 829 CE LYS A 593 61.902 7.334 11.226 1.00 0.00 C ATOM 830 NZ LYS A 593 61.436 7.092 12.621 1.00 0.00 N ATOM 0 H LYS A 593 61.560 2.400 11.057 1.00 0.00 H new ATOM 0 HA LYS A 593 60.427 3.720 8.632 1.00 0.00 H new ATOM 0 HB2 LYS A 593 63.104 4.560 8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 593 61.681 5.565 8.912 1.00 0.00 H new ATOM 0 HG2 LYS A 593 61.743 4.801 11.431 1.00 0.00 H new ATOM 0 HG3 LYS A 593 63.381 4.279 11.087 1.00 0.00 H new ATOM 0 HD2 LYS A 593 63.829 6.483 11.713 1.00 0.00 H new ATOM 0 HD3 LYS A 593 63.578 6.736 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 593 62.195 8.377 11.105 1.00 0.00 H new ATOM 0 HE3 LYS A 593 61.091 7.147 10.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 60.774 7.844 12.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 60.956 6.171 12.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 62.253 7.092 13.265 1.00 0.00 H new ATOM 844 N PRO A 594 62.013 2.271 7.200 1.00 0.00 N ATOM 845 CA PRO A 594 62.687 1.192 6.419 1.00 0.00 C ATOM 846 C PRO A 594 64.207 1.281 6.446 1.00 0.00 C ATOM 847 O PRO A 594 64.783 2.333 6.639 1.00 0.00 O ATOM 848 CB PRO A 594 62.177 1.457 5.009 1.00 0.00 C ATOM 849 CG PRO A 594 61.695 2.904 4.967 1.00 0.00 C ATOM 850 CD PRO A 594 61.290 3.292 6.392 1.00 0.00 C ATOM 0 HA PRO A 594 62.468 0.202 6.818 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.968 1.294 4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 594 61.365 0.774 4.759 1.00 0.00 H new ATOM 0 HG2 PRO A 594 62.483 3.561 4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.850 3.008 4.286 1.00 0.00 H new ATOM 0 HD2 PRO A 594 61.599 4.307 6.643 1.00 0.00 H new ATOM 0 HD3 PRO A 594 60.211 3.241 6.539 1.00 0.00 H new ATOM 858 N TYR A 595 64.842 0.169 6.233 1.00 0.00 N ATOM 859 CA TYR A 595 66.327 0.115 6.218 1.00 0.00 C ATOM 860 C TYR A 595 66.740 -1.148 5.470 1.00 0.00 C ATOM 861 O TYR A 595 66.297 -2.231 5.798 1.00 0.00 O ATOM 862 CB TYR A 595 66.859 0.039 7.656 1.00 0.00 C ATOM 863 CG TYR A 595 66.618 1.349 8.368 1.00 0.00 C ATOM 864 CD1 TYR A 595 65.722 1.408 9.441 1.00 0.00 C ATOM 865 CD2 TYR A 595 67.289 2.504 7.953 1.00 0.00 C ATOM 866 CE1 TYR A 595 65.497 2.622 10.097 1.00 0.00 C ATOM 867 CE2 TYR A 595 67.064 3.718 8.612 1.00 0.00 C ATOM 868 CZ TYR A 595 66.168 3.777 9.683 1.00 0.00 C ATOM 869 OH TYR A 595 65.944 4.975 10.330 1.00 0.00 O ATOM 0 H TYR A 595 64.384 -0.727 6.065 1.00 0.00 H new ATOM 0 HA TYR A 595 66.731 1.005 5.735 1.00 0.00 H new ATOM 0 HB2 TYR A 595 66.366 -0.772 8.192 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.925 -0.188 7.646 1.00 0.00 H new ATOM 0 HD1 TYR A 595 65.204 0.516 9.762 1.00 0.00 H new ATOM 0 HD2 TYR A 595 67.980 2.459 7.124 1.00 0.00 H new ATOM 0 HE1 TYR A 595 64.804 2.668 10.924 1.00 0.00 H new ATOM 0 HE2 TYR A 595 67.583 4.610 8.293 1.00 0.00 H new ATOM 0 HH TYR A 595 66.490 5.676 9.918 1.00 0.00 H new ATOM 879 N CYS A 596 67.576 -1.037 4.471 1.00 0.00 N ATOM 880 CA CYS A 596 67.993 -2.261 3.729 1.00 0.00 C ATOM 881 C CYS A 596 68.484 -3.288 4.738 1.00 0.00 C ATOM 882 O CYS A 596 69.081 -2.946 5.739 1.00 0.00 O ATOM 883 CB CYS A 596 69.123 -1.940 2.745 1.00 0.00 C ATOM 884 SG CYS A 596 69.007 -0.216 2.206 1.00 0.00 S ATOM 0 H CYS A 596 67.983 -0.162 4.140 1.00 0.00 H new ATOM 0 HA CYS A 596 67.144 -2.647 3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 596 70.089 -2.117 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 596 69.064 -2.604 1.882 1.00 0.00 H new ATOM 0 HG CYS A 596 69.787 0.521 2.939 1.00 0.00 H new ATOM 889 N GLN A 597 68.239 -4.539 4.488 1.00 0.00 N ATOM 890 CA GLN A 597 68.700 -5.585 5.435 1.00 0.00 C ATOM 891 C GLN A 597 70.184 -5.349 5.716 1.00 0.00 C ATOM 892 O GLN A 597 70.650 -5.507 6.825 1.00 0.00 O ATOM 893 CB GLN A 597 68.459 -6.957 4.795 1.00 0.00 C ATOM 894 CG GLN A 597 69.592 -7.935 5.135 1.00 0.00 C ATOM 895 CD GLN A 597 69.701 -8.123 6.654 1.00 0.00 C ATOM 896 OE1 GLN A 597 70.695 -8.624 7.142 1.00 0.00 O ATOM 897 NE2 GLN A 597 68.721 -7.742 7.429 1.00 0.00 N ATOM 0 H GLN A 597 67.739 -4.883 3.668 1.00 0.00 H new ATOM 0 HA GLN A 597 68.156 -5.546 6.378 1.00 0.00 H new ATOM 0 HB2 GLN A 597 67.509 -7.362 5.143 1.00 0.00 H new ATOM 0 HB3 GLN A 597 68.382 -6.848 3.713 1.00 0.00 H new ATOM 0 HG2 GLN A 597 69.407 -8.896 4.656 1.00 0.00 H new ATOM 0 HG3 GLN A 597 70.536 -7.559 4.740 1.00 0.00 H new ATOM 0 HE21 GLN A 597 67.885 -7.321 7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 597 68.792 -7.865 8.439 1.00 0.00 H new ATOM 906 N ASN A 598 70.915 -4.929 4.719 1.00 0.00 N ATOM 907 CA ASN A 598 72.359 -4.636 4.919 1.00 0.00 C ATOM 908 C ASN A 598 72.471 -3.387 5.794 1.00 0.00 C ATOM 909 O ASN A 598 73.317 -3.300 6.661 1.00 0.00 O ATOM 910 CB ASN A 598 73.026 -4.385 3.563 1.00 0.00 C ATOM 911 CG ASN A 598 74.518 -4.107 3.768 1.00 0.00 C ATOM 912 OD1 ASN A 598 74.965 -2.988 3.616 1.00 0.00 O ATOM 913 ND2 ASN A 598 75.311 -5.084 4.109 1.00 0.00 N ATOM 0 H ASN A 598 70.570 -4.776 3.771 1.00 0.00 H new ATOM 0 HA ASN A 598 72.856 -5.478 5.400 1.00 0.00 H new ATOM 0 HB2 ASN A 598 72.893 -5.251 2.915 1.00 0.00 H new ATOM 0 HB3 ASN A 598 72.553 -3.539 3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 598 76.306 -4.908 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 598 74.936 -6.024 4.237 1.00 0.00 H new ATOM 920 N CYS A 599 71.596 -2.432 5.588 1.00 0.00 N ATOM 921 CA CYS A 599 71.619 -1.196 6.423 1.00 0.00 C ATOM 922 C CYS A 599 71.233 -1.583 7.848 1.00 0.00 C ATOM 923 O CYS A 599 72.006 -1.430 8.762 1.00 0.00 O ATOM 924 CB CYS A 599 70.611 -0.174 5.882 1.00 0.00 C ATOM 925 SG CYS A 599 71.437 0.965 4.742 1.00 0.00 S ATOM 0 H CYS A 599 70.867 -2.458 4.875 1.00 0.00 H new ATOM 0 HA CYS A 599 72.613 -0.749 6.400 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.798 -0.689 5.370 1.00 0.00 H new ATOM 0 HB3 CYS A 599 70.166 0.383 6.707 1.00 0.00 H new ATOM 0 HG CYS A 599 70.845 2.122 4.779 1.00 0.00 H new ATOM 930 N PHE A 600 70.049 -2.116 8.031 1.00 0.00 N ATOM 931 CA PHE A 600 69.612 -2.551 9.395 1.00 0.00 C ATOM 932 C PHE A 600 70.725 -3.403 10.001 1.00 0.00 C ATOM 933 O PHE A 600 71.101 -3.241 11.145 1.00 0.00 O ATOM 934 CB PHE A 600 68.332 -3.379 9.249 1.00 0.00 C ATOM 935 CG PHE A 600 67.894 -3.936 10.586 1.00 0.00 C ATOM 936 CD1 PHE A 600 66.874 -3.303 11.307 1.00 0.00 C ATOM 937 CD2 PHE A 600 68.493 -5.096 11.093 1.00 0.00 C ATOM 938 CE1 PHE A 600 66.455 -3.829 12.534 1.00 0.00 C ATOM 939 CE2 PHE A 600 68.075 -5.620 12.321 1.00 0.00 C ATOM 940 CZ PHE A 600 67.055 -4.987 13.041 1.00 0.00 C ATOM 0 H PHE A 600 69.364 -2.269 7.291 1.00 0.00 H new ATOM 0 HA PHE A 600 69.416 -1.695 10.041 1.00 0.00 H new ATOM 0 HB2 PHE A 600 67.539 -2.759 8.831 1.00 0.00 H new ATOM 0 HB3 PHE A 600 68.501 -4.196 8.548 1.00 0.00 H new ATOM 0 HD1 PHE A 600 66.411 -2.409 10.916 1.00 0.00 H new ATOM 0 HD2 PHE A 600 69.278 -5.586 10.536 1.00 0.00 H new ATOM 0 HE1 PHE A 600 65.668 -3.341 13.090 1.00 0.00 H new ATOM 0 HE2 PHE A 600 68.539 -6.513 12.713 1.00 0.00 H new ATOM 0 HZ PHE A 600 66.731 -5.393 13.988 1.00 0.00 H new ATOM 950 N LEU A 601 71.270 -4.287 9.215 1.00 0.00 N ATOM 951 CA LEU A 601 72.388 -5.143 9.689 1.00 0.00 C ATOM 952 C LEU A 601 73.560 -4.228 10.067 1.00 0.00 C ATOM 953 O LEU A 601 74.399 -4.563 10.878 1.00 0.00 O ATOM 954 CB LEU A 601 72.781 -6.074 8.539 1.00 0.00 C ATOM 955 CG LEU A 601 74.015 -6.897 8.904 1.00 0.00 C ATOM 956 CD1 LEU A 601 73.612 -8.034 9.845 1.00 0.00 C ATOM 957 CD2 LEU A 601 74.612 -7.478 7.621 1.00 0.00 C ATOM 0 H LEU A 601 70.983 -4.454 8.251 1.00 0.00 H new ATOM 0 HA LEU A 601 72.105 -5.738 10.557 1.00 0.00 H new ATOM 0 HB2 LEU A 601 71.951 -6.740 8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 601 72.982 -5.487 7.643 1.00 0.00 H new ATOM 0 HG LEU A 601 74.750 -6.266 9.403 1.00 0.00 H new ATOM 0 HD11 LEU A 601 74.493 -8.621 10.105 1.00 0.00 H new ATOM 0 HD12 LEU A 601 73.173 -7.618 10.752 1.00 0.00 H new ATOM 0 HD13 LEU A 601 72.882 -8.675 9.350 1.00 0.00 H new ATOM 0 HD21 LEU A 601 75.495 -8.069 7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 601 73.874 -8.114 7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 601 74.893 -6.666 6.950 1.00 0.00 H new ATOM 969 N LYS A 602 73.597 -3.064 9.475 1.00 0.00 N ATOM 970 CA LYS A 602 74.675 -2.075 9.762 1.00 0.00 C ATOM 971 C LYS A 602 74.251 -1.161 10.918 1.00 0.00 C ATOM 972 O LYS A 602 75.056 -0.772 11.740 1.00 0.00 O ATOM 973 CB LYS A 602 74.896 -1.218 8.512 1.00 0.00 C ATOM 974 CG LYS A 602 76.391 -1.009 8.277 1.00 0.00 C ATOM 975 CD LYS A 602 77.008 -2.283 7.687 1.00 0.00 C ATOM 976 CE LYS A 602 76.613 -2.416 6.213 1.00 0.00 C ATOM 977 NZ LYS A 602 77.602 -3.280 5.509 1.00 0.00 N ATOM 0 H LYS A 602 72.909 -2.751 8.789 1.00 0.00 H new ATOM 0 HA LYS A 602 75.590 -2.601 10.035 1.00 0.00 H new ATOM 0 HB2 LYS A 602 74.448 -1.703 7.645 1.00 0.00 H new ATOM 0 HB3 LYS A 602 74.400 -0.254 8.630 1.00 0.00 H new ATOM 0 HG2 LYS A 602 76.548 -0.170 7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 602 76.884 -0.756 9.216 1.00 0.00 H new ATOM 0 HD2 LYS A 602 78.093 -2.249 7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 602 76.667 -3.155 8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 602 75.615 -2.846 6.130 1.00 0.00 H new ATOM 0 HE3 LYS A 602 76.576 -1.432 5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 77.414 -3.261 4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 78.563 -2.926 5.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 77.521 -4.256 5.858 1.00 0.00 H new ATOM 991 N LEU A 603 72.995 -0.798 10.970 1.00 0.00 N ATOM 992 CA LEU A 603 72.515 0.106 12.056 1.00 0.00 C ATOM 993 C LEU A 603 72.183 -0.714 13.303 1.00 0.00 C ATOM 994 O LEU A 603 72.703 -0.473 14.375 1.00 0.00 O ATOM 995 CB LEU A 603 71.249 0.849 11.601 1.00 0.00 C ATOM 996 CG LEU A 603 71.323 1.199 10.109 1.00 0.00 C ATOM 997 CD1 LEU A 603 70.131 2.084 9.737 1.00 0.00 C ATOM 998 CD2 LEU A 603 72.624 1.948 9.802 1.00 0.00 C ATOM 0 H LEU A 603 72.280 -1.090 10.304 1.00 0.00 H new ATOM 0 HA LEU A 603 73.301 0.826 12.284 1.00 0.00 H new ATOM 0 HB2 LEU A 603 70.372 0.230 11.790 1.00 0.00 H new ATOM 0 HB3 LEU A 603 71.128 1.760 12.186 1.00 0.00 H new ATOM 0 HG LEU A 603 71.299 0.277 9.528 1.00 0.00 H new ATOM 0 HD11 LEU A 603 70.181 2.335 8.677 1.00 0.00 H new ATOM 0 HD12 LEU A 603 69.203 1.549 9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 603 70.159 2.999 10.328 1.00 0.00 H new ATOM 0 HD21 LEU A 603 72.663 2.190 8.740 1.00 0.00 H new ATOM 0 HD22 LEU A 603 72.660 2.868 10.385 1.00 0.00 H new ATOM 0 HD23 LEU A 603 73.476 1.320 10.062 1.00 0.00 H new ATOM 1010 N PHE A 604 71.309 -1.673 13.168 1.00 0.00 N ATOM 1011 CA PHE A 604 70.918 -2.510 14.336 1.00 0.00 C ATOM 1012 C PHE A 604 72.065 -3.449 14.716 1.00 0.00 C ATOM 1013 O PHE A 604 72.124 -3.948 15.824 1.00 0.00 O ATOM 1014 CB PHE A 604 69.686 -3.340 13.973 1.00 0.00 C ATOM 1015 CG PHE A 604 68.981 -3.781 15.235 1.00 0.00 C ATOM 1016 CD1 PHE A 604 68.273 -2.849 16.004 1.00 0.00 C ATOM 1017 CD2 PHE A 604 69.036 -5.121 15.637 1.00 0.00 C ATOM 1018 CE1 PHE A 604 67.620 -3.257 17.173 1.00 0.00 C ATOM 1019 CE2 PHE A 604 68.383 -5.529 16.805 1.00 0.00 C ATOM 1020 CZ PHE A 604 67.675 -4.597 17.574 1.00 0.00 C ATOM 0 H PHE A 604 70.846 -1.914 12.292 1.00 0.00 H new ATOM 0 HA PHE A 604 70.692 -1.860 15.182 1.00 0.00 H new ATOM 0 HB2 PHE A 604 69.009 -2.752 13.353 1.00 0.00 H new ATOM 0 HB3 PHE A 604 69.981 -4.210 13.387 1.00 0.00 H new ATOM 0 HD1 PHE A 604 68.231 -1.815 15.695 1.00 0.00 H new ATOM 0 HD2 PHE A 604 69.583 -5.840 15.045 1.00 0.00 H new ATOM 0 HE1 PHE A 604 67.074 -2.538 17.765 1.00 0.00 H new ATOM 0 HE2 PHE A 604 68.425 -6.563 17.114 1.00 0.00 H new ATOM 0 HZ PHE A 604 67.172 -4.912 18.476 1.00 0.00 H new ATOM 1030 N CYS A 605 72.971 -3.698 13.809 1.00 0.00 N ATOM 1031 CA CYS A 605 74.110 -4.612 14.123 1.00 0.00 C ATOM 1032 C CYS A 605 75.390 -4.099 13.450 1.00 0.00 C ATOM 1033 O CYS A 605 76.253 -4.910 13.153 1.00 0.00 O ATOM 1034 CB CYS A 605 73.779 -6.023 13.619 1.00 0.00 C ATOM 1035 SG CYS A 605 74.722 -7.241 14.570 1.00 0.00 S ATOM 1036 OXT CYS A 605 75.489 -2.901 13.251 1.00 0.00 O ATOM 0 H CYS A 605 72.973 -3.310 12.866 1.00 0.00 H new ATOM 0 HA CYS A 605 74.269 -4.641 15.201 1.00 0.00 H new ATOM 0 HB2 CYS A 605 72.711 -6.215 13.720 1.00 0.00 H new ATOM 0 HB3 CYS A 605 74.020 -6.108 12.559 1.00 0.00 H new ATOM 0 HG CYS A 605 74.440 -8.437 14.144 1.00 0.00 H new