USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 449 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 581 MET CE :methyl -122:sc= -0.725 (180deg=-3.83) USER MOD Set 1.2: A 595 HIS :FLIP no HD1:sc= 0 F(o=-1.3,f=-0.73) USER MOD Single : A 547 CYS SG : rot 180:sc= 0 USER MOD Single : A 548 SER OG : rot -31:sc= 0.3 USER MOD Single : A 551 SER OG : rot 180:sc= 0 USER MOD Single : A 558 CYS SG : rot 23:sc= 0.0714 USER MOD Single : A 559 SER OG : rot 180:sc= 0 USER MOD Single : A 560 SER OG : rot 180:sc= 0 USER MOD Single : A 561 CYS SG : rot -80:sc= -2.19 USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot -71:sc= 0.253 USER MOD Single : A 567 THR OG1 : rot -82:sc= 0.279 USER MOD Single : A 568 GLN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 571 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 574 TYR OH : rot 180:sc= 0 USER MOD Single : A 575 GLN : amide:sc= -0.933 K(o=-0.93,f=-1.9!) USER MOD Single : A 578 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 579 TYR OH : rot 2:sc= -4.4! USER MOD Single : A 580 SER OG : rot -81:sc= 0.909 USER MOD Single : A 586 SER OG : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 GLN : amide:sc= -0.282 K(o=-0.28,f=-2!) USER MOD Single : A 599 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 547 8.855 6.994 3.626 1.00 0.00 N ATOM 82 CA CYS A 547 8.078 6.953 2.395 1.00 0.00 C ATOM 83 C CYS A 547 6.582 7.013 2.693 1.00 0.00 C ATOM 84 O CYS A 547 6.104 6.428 3.663 1.00 0.00 O ATOM 85 CB CYS A 547 8.412 5.696 1.594 1.00 0.00 C ATOM 86 SG CYS A 547 9.590 5.968 0.250 1.00 0.00 S ATOM 0 HA CYS A 547 8.341 7.826 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 547 8.817 4.944 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 547 7.491 5.288 1.178 1.00 0.00 H new ATOM 0 HG CYS A 547 9.811 4.845 -0.367 1.00 0.00 H new ATOM 92 N SER A 548 5.858 7.733 1.848 1.00 0.00 N ATOM 93 CA SER A 548 4.416 7.892 2.001 1.00 0.00 C ATOM 94 C SER A 548 3.662 7.053 0.978 1.00 0.00 C ATOM 95 O SER A 548 4.162 6.801 -0.116 1.00 0.00 O ATOM 96 CB SER A 548 4.027 9.362 1.826 1.00 0.00 C ATOM 97 OG SER A 548 4.162 9.764 0.472 1.00 0.00 O ATOM 0 H SER A 548 6.249 8.221 1.042 1.00 0.00 H new ATOM 0 HA SER A 548 4.147 7.554 3.002 1.00 0.00 H new ATOM 0 HB2 SER A 548 2.998 9.511 2.153 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.657 9.987 2.459 1.00 0.00 H new ATOM 0 HG SER A 548 4.889 9.259 0.052 1.00 0.00 H new ATOM 103 N ILE A 549 2.444 6.653 1.325 1.00 0.00 N ATOM 104 CA ILE A 549 1.616 5.876 0.414 1.00 0.00 C ATOM 105 C ILE A 549 1.288 6.711 -0.820 1.00 0.00 C ATOM 106 O ILE A 549 1.045 6.178 -1.903 1.00 0.00 O ATOM 107 CB ILE A 549 0.295 5.435 1.081 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.569 4.745 2.419 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.494 4.520 0.153 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.228 3.390 2.282 1.00 0.00 C ATOM 0 H ILE A 549 2.011 6.853 2.226 1.00 0.00 H new ATOM 0 HA ILE A 549 2.178 4.985 0.135 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.305 6.324 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.206 5.389 3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.372 4.629 2.957 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.422 4.220 0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.725 5.050 -0.771 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.099 3.634 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.391 2.963 3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.583 2.729 1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.185 3.501 1.773 1.00 0.00 H new ATOM 122 N VAL A 550 1.283 8.032 -0.639 1.00 0.00 N ATOM 123 CA VAL A 550 0.987 8.963 -1.721 1.00 0.00 C ATOM 124 C VAL A 550 2.058 8.903 -2.806 1.00 0.00 C ATOM 125 O VAL A 550 1.748 8.765 -3.990 1.00 0.00 O ATOM 126 CB VAL A 550 0.879 10.405 -1.183 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.702 11.404 -2.318 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.262 10.514 -0.184 1.00 0.00 C ATOM 0 H VAL A 550 1.483 8.481 0.255 1.00 0.00 H new ATOM 0 HA VAL A 550 0.032 8.669 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 550 1.811 10.647 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.629 12.411 -1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.558 11.347 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.208 11.170 -2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.325 11.537 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.199 10.246 -0.672 1.00 0.00 H new ATOM 0 HG23 VAL A 550 -0.081 9.837 0.651 1.00 0.00 H new ATOM 138 N SER A 551 3.320 8.991 -2.397 1.00 0.00 N ATOM 139 CA SER A 551 4.428 8.930 -3.342 1.00 0.00 C ATOM 140 C SER A 551 4.679 7.485 -3.750 1.00 0.00 C ATOM 141 O SER A 551 5.000 7.192 -4.903 1.00 0.00 O ATOM 142 CB SER A 551 5.693 9.530 -2.724 1.00 0.00 C ATOM 143 OG SER A 551 6.766 9.522 -3.650 1.00 0.00 O ATOM 0 H SER A 551 3.599 9.104 -1.423 1.00 0.00 H new ATOM 0 HA SER A 551 4.167 9.511 -4.226 1.00 0.00 H new ATOM 0 HB2 SER A 551 5.494 10.552 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 551 5.971 8.964 -1.835 1.00 0.00 H new ATOM 0 HG SER A 551 7.562 9.912 -3.232 1.00 0.00 H new ATOM 149 N PHE A 552 4.515 6.588 -2.787 1.00 0.00 N ATOM 150 CA PHE A 552 4.703 5.164 -3.012 1.00 0.00 C ATOM 151 C PHE A 552 3.740 4.659 -4.084 1.00 0.00 C ATOM 152 O PHE A 552 4.142 3.966 -5.018 1.00 0.00 O ATOM 153 CB PHE A 552 4.496 4.411 -1.691 1.00 0.00 C ATOM 154 CG PHE A 552 4.093 2.974 -1.847 1.00 0.00 C ATOM 155 CD1 PHE A 552 3.061 2.453 -1.086 1.00 0.00 C ATOM 156 CD2 PHE A 552 4.742 2.146 -2.748 1.00 0.00 C ATOM 157 CE1 PHE A 552 2.682 1.135 -1.218 1.00 0.00 C ATOM 158 CE2 PHE A 552 4.367 0.824 -2.887 1.00 0.00 C ATOM 159 CZ PHE A 552 3.335 0.317 -2.121 1.00 0.00 C ATOM 0 H PHE A 552 4.249 6.827 -1.832 1.00 0.00 H new ATOM 0 HA PHE A 552 5.718 4.985 -3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.420 4.455 -1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.733 4.928 -1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 552 2.546 3.088 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 552 5.550 2.538 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 552 1.876 0.741 -0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 552 4.880 0.188 -3.593 1.00 0.00 H new ATOM 0 HZ PHE A 552 3.039 -0.716 -2.227 1.00 0.00 H new ATOM 169 N LEU A 553 2.466 5.016 -3.944 1.00 0.00 N ATOM 170 CA LEU A 553 1.449 4.604 -4.904 1.00 0.00 C ATOM 171 C LEU A 553 1.583 5.391 -6.202 1.00 0.00 C ATOM 172 O LEU A 553 1.407 4.846 -7.290 1.00 0.00 O ATOM 173 CB LEU A 553 0.049 4.800 -4.319 1.00 0.00 C ATOM 174 CG LEU A 553 -0.397 3.722 -3.331 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.730 4.096 -2.703 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.493 2.372 -4.025 1.00 0.00 C ATOM 0 H LEU A 553 2.115 5.589 -3.176 1.00 0.00 H new ATOM 0 HA LEU A 553 1.597 3.546 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 553 0.014 5.767 -3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.668 4.839 -5.139 1.00 0.00 H new ATOM 0 HG LEU A 553 0.348 3.649 -2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.033 3.318 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.629 5.043 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.485 4.196 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -0.812 1.616 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.218 2.431 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.482 2.100 -4.429 1.00 0.00 H new ATOM 188 N ALA A 554 1.898 6.677 -6.077 1.00 0.00 N ATOM 189 CA ALA A 554 2.060 7.540 -7.242 1.00 0.00 C ATOM 190 C ALA A 554 3.092 6.967 -8.204 1.00 0.00 C ATOM 191 O ALA A 554 2.940 7.057 -9.423 1.00 0.00 O ATOM 192 CB ALA A 554 2.460 8.943 -6.809 1.00 0.00 C ATOM 0 H ALA A 554 2.046 7.144 -5.182 1.00 0.00 H new ATOM 0 HA ALA A 554 1.104 7.593 -7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.577 9.576 -7.689 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.687 9.359 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.403 8.901 -6.264 1.00 0.00 H new ATOM 198 N ARG A 555 4.142 6.374 -7.647 1.00 0.00 N ATOM 199 CA ARG A 555 5.202 5.781 -8.454 1.00 0.00 C ATOM 200 C ARG A 555 4.701 4.533 -9.178 1.00 0.00 C ATOM 201 O ARG A 555 5.205 4.179 -10.244 1.00 0.00 O ATOM 202 CB ARG A 555 6.403 5.430 -7.572 1.00 0.00 C ATOM 203 CG ARG A 555 7.696 6.099 -8.012 1.00 0.00 C ATOM 204 CD ARG A 555 8.659 5.101 -8.636 1.00 0.00 C ATOM 205 NE ARG A 555 8.896 3.953 -7.765 1.00 0.00 N ATOM 206 CZ ARG A 555 9.765 2.982 -8.037 1.00 0.00 C ATOM 207 NH1 ARG A 555 10.481 3.019 -9.154 1.00 0.00 N ATOM 208 NH2 ARG A 555 9.918 1.974 -7.190 1.00 0.00 N ATOM 0 H ARG A 555 4.282 6.291 -6.640 1.00 0.00 H new ATOM 0 HA ARG A 555 5.511 6.511 -9.202 1.00 0.00 H new ATOM 0 HB2 ARG A 555 6.185 5.719 -6.544 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.543 4.349 -7.576 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.472 6.887 -8.731 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.170 6.575 -7.154 1.00 0.00 H new ATOM 0 HD2 ARG A 555 8.257 4.757 -9.589 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.606 5.596 -8.850 1.00 0.00 H new ATOM 0 HE ARG A 555 8.364 3.892 -6.897 1.00 0.00 H new ATOM 0 HH11 ARG A 555 10.366 3.794 -9.808 1.00 0.00 H new ATOM 0 HH12 ARG A 555 11.146 2.273 -9.359 1.00 0.00 H new ATOM 0 HH21 ARG A 555 9.370 1.943 -6.330 1.00 0.00 H new ATOM 0 HH22 ARG A 555 10.584 1.230 -7.398 1.00 0.00 H new ATOM 222 N LEU A 556 3.709 3.869 -8.593 1.00 0.00 N ATOM 223 CA LEU A 556 3.142 2.661 -9.183 1.00 0.00 C ATOM 224 C LEU A 556 1.888 2.976 -9.997 1.00 0.00 C ATOM 225 O LEU A 556 1.460 2.175 -10.827 1.00 0.00 O ATOM 226 CB LEU A 556 2.810 1.641 -8.092 1.00 0.00 C ATOM 227 CG LEU A 556 3.867 1.500 -6.993 1.00 0.00 C ATOM 228 CD1 LEU A 556 3.223 1.063 -5.684 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.945 0.514 -7.417 1.00 0.00 C ATOM 0 H LEU A 556 3.281 4.147 -7.710 1.00 0.00 H new ATOM 0 HA LEU A 556 3.889 2.238 -9.855 1.00 0.00 H new ATOM 0 HB2 LEU A 556 1.863 1.921 -7.630 1.00 0.00 H new ATOM 0 HB3 LEU A 556 2.662 0.667 -8.559 1.00 0.00 H new ATOM 0 HG LEU A 556 4.334 2.472 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 556 3.990 0.968 -4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.488 1.806 -5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.729 0.101 -5.825 1.00 0.00 H new ATOM 0 HD21 LEU A 556 5.689 0.425 -6.625 1.00 0.00 H new ATOM 0 HD22 LEU A 556 4.494 -0.461 -7.602 1.00 0.00 H new ATOM 0 HD23 LEU A 556 5.426 0.870 -8.328 1.00 0.00 H new ATOM 241 N GLY A 557 1.300 4.144 -9.754 1.00 0.00 N ATOM 242 CA GLY A 557 0.102 4.535 -10.473 1.00 0.00 C ATOM 243 C GLY A 557 -1.161 3.994 -9.831 1.00 0.00 C ATOM 244 O GLY A 557 -2.023 3.438 -10.511 1.00 0.00 O ATOM 0 H GLY A 557 1.632 4.826 -9.072 1.00 0.00 H new ATOM 0 HA2 GLY A 557 0.047 5.623 -10.517 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.166 4.178 -11.501 1.00 0.00 H new ATOM 248 N CYS A 558 -1.270 4.158 -8.516 1.00 0.00 N ATOM 249 CA CYS A 558 -2.437 3.683 -7.781 1.00 0.00 C ATOM 250 C CYS A 558 -2.757 4.608 -6.610 1.00 0.00 C ATOM 251 O CYS A 558 -3.092 4.150 -5.517 1.00 0.00 O ATOM 252 CB CYS A 558 -2.200 2.259 -7.273 1.00 0.00 C ATOM 253 SG CYS A 558 -2.514 0.975 -8.505 1.00 0.00 S ATOM 0 H CYS A 558 -0.565 4.616 -7.938 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.289 3.682 -8.461 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.169 2.174 -6.930 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -2.839 2.082 -6.408 1.00 0.00 H new ATOM 0 HG CYS A 558 -2.413 1.483 -9.697 1.00 0.00 H new ATOM 259 N SER A 559 -2.653 5.912 -6.847 1.00 0.00 N ATOM 260 CA SER A 559 -2.930 6.902 -5.813 1.00 0.00 C ATOM 261 C SER A 559 -4.376 6.805 -5.336 1.00 0.00 C ATOM 262 O SER A 559 -4.685 7.131 -4.190 1.00 0.00 O ATOM 263 CB SER A 559 -2.649 8.311 -6.338 1.00 0.00 C ATOM 264 OG SER A 559 -2.084 9.130 -5.329 1.00 0.00 O ATOM 0 H SER A 559 -2.379 6.307 -7.746 1.00 0.00 H new ATOM 0 HA SER A 559 -2.274 6.698 -4.967 1.00 0.00 H new ATOM 0 HB2 SER A 559 -1.970 8.256 -7.189 1.00 0.00 H new ATOM 0 HB3 SER A 559 -3.575 8.759 -6.698 1.00 0.00 H new ATOM 0 HG SER A 559 -1.913 10.024 -5.691 1.00 0.00 H new ATOM 270 N SER A 560 -5.260 6.357 -6.222 1.00 0.00 N ATOM 271 CA SER A 560 -6.673 6.220 -5.889 1.00 0.00 C ATOM 272 C SER A 560 -6.876 5.227 -4.747 1.00 0.00 C ATOM 273 O SER A 560 -7.867 5.296 -4.021 1.00 0.00 O ATOM 274 CB SER A 560 -7.466 5.769 -7.117 1.00 0.00 C ATOM 275 OG SER A 560 -8.737 6.395 -7.162 1.00 0.00 O ATOM 0 H SER A 560 -5.023 6.083 -7.175 1.00 0.00 H new ATOM 0 HA SER A 560 -7.037 7.195 -5.565 1.00 0.00 H new ATOM 0 HB2 SER A 560 -6.907 6.008 -8.022 1.00 0.00 H new ATOM 0 HB3 SER A 560 -7.591 4.686 -7.096 1.00 0.00 H new ATOM 0 HG SER A 560 -9.223 6.091 -7.957 1.00 0.00 H new ATOM 281 N CYS A 561 -5.933 4.301 -4.596 1.00 0.00 N ATOM 282 CA CYS A 561 -6.013 3.294 -3.543 1.00 0.00 C ATOM 283 C CYS A 561 -5.761 3.905 -2.167 1.00 0.00 C ATOM 284 O CYS A 561 -6.128 3.322 -1.146 1.00 0.00 O ATOM 285 CB CYS A 561 -5.007 2.171 -3.803 1.00 0.00 C ATOM 286 SG CYS A 561 -5.211 1.351 -5.402 1.00 0.00 S ATOM 0 H CYS A 561 -5.106 4.227 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 561 -7.023 2.884 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -3.999 2.580 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -5.097 1.427 -3.011 1.00 0.00 H new ATOM 0 HG CYS A 561 -6.179 0.487 -5.326 1.00 0.00 H new ATOM 292 N LEU A 562 -5.128 5.076 -2.139 1.00 0.00 N ATOM 293 CA LEU A 562 -4.827 5.749 -0.878 1.00 0.00 C ATOM 294 C LEU A 562 -6.072 5.891 -0.010 1.00 0.00 C ATOM 295 O LEU A 562 -6.002 5.756 1.210 1.00 0.00 O ATOM 296 CB LEU A 562 -4.209 7.124 -1.131 1.00 0.00 C ATOM 297 CG LEU A 562 -3.081 7.500 -0.167 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.734 7.433 -0.865 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.310 8.885 0.420 1.00 0.00 C ATOM 0 H LEU A 562 -4.815 5.576 -2.971 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.107 5.130 -0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.824 7.153 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -4.993 7.878 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.081 6.779 0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.946 7.704 -0.162 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.563 6.420 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.725 8.127 -1.705 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.496 9.130 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.344 9.620 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.255 8.898 0.963 1.00 0.00 H new ATOM 311 N ASP A 563 -7.211 6.158 -0.641 1.00 0.00 N ATOM 312 CA ASP A 563 -8.464 6.314 0.090 1.00 0.00 C ATOM 313 C ASP A 563 -8.711 5.115 0.999 1.00 0.00 C ATOM 314 O ASP A 563 -9.232 5.256 2.106 1.00 0.00 O ATOM 315 CB ASP A 563 -9.633 6.479 -0.885 1.00 0.00 C ATOM 316 CG ASP A 563 -9.479 7.699 -1.770 1.00 0.00 C ATOM 317 OD1 ASP A 563 -9.355 7.526 -3.001 1.00 0.00 O ATOM 318 OD2 ASP A 563 -9.484 8.827 -1.235 1.00 0.00 O ATOM 0 H ASP A 563 -7.293 6.270 -1.651 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.388 7.209 0.707 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.711 5.589 -1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.563 6.557 -0.323 1.00 0.00 H new ATOM 323 N TYR A 564 -8.325 3.936 0.525 1.00 0.00 N ATOM 324 CA TYR A 564 -8.493 2.713 1.288 1.00 0.00 C ATOM 325 C TYR A 564 -7.521 2.665 2.462 1.00 0.00 C ATOM 326 O TYR A 564 -7.841 2.129 3.523 1.00 0.00 O ATOM 327 CB TYR A 564 -8.274 1.505 0.380 1.00 0.00 C ATOM 328 CG TYR A 564 -9.087 1.548 -0.895 1.00 0.00 C ATOM 329 CD1 TYR A 564 -8.471 1.455 -2.136 1.00 0.00 C ATOM 330 CD2 TYR A 564 -10.468 1.683 -0.855 1.00 0.00 C ATOM 331 CE1 TYR A 564 -9.209 1.495 -3.303 1.00 0.00 C ATOM 332 CE2 TYR A 564 -11.214 1.723 -2.018 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.580 1.628 -3.239 1.00 0.00 C ATOM 334 OH TYR A 564 -11.320 1.668 -4.399 1.00 0.00 O ATOM 0 H TYR A 564 -7.892 3.805 -0.389 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.508 2.690 1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.216 1.441 0.124 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.525 0.598 0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -7.397 1.350 -2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -10.967 1.758 0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -8.715 1.422 -4.261 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -12.288 1.828 -1.971 1.00 0.00 H new ATOM 0 HH TYR A 564 -12.270 1.764 -4.178 1.00 0.00 H new ATOM 344 N PHE A 565 -6.333 3.229 2.266 1.00 0.00 N ATOM 345 CA PHE A 565 -5.317 3.247 3.313 1.00 0.00 C ATOM 346 C PHE A 565 -5.657 4.280 4.384 1.00 0.00 C ATOM 347 O PHE A 565 -5.634 3.983 5.579 1.00 0.00 O ATOM 348 CB PHE A 565 -3.944 3.553 2.710 1.00 0.00 C ATOM 349 CG PHE A 565 -3.390 2.435 1.873 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.120 2.627 0.528 1.00 0.00 C ATOM 351 CD2 PHE A 565 -3.138 1.193 2.431 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.611 1.601 -0.246 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.629 0.163 1.663 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.365 0.367 0.323 1.00 0.00 C ATOM 0 H PHE A 565 -6.051 3.678 1.395 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.292 2.262 3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -4.018 4.452 2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.244 3.773 3.516 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.310 3.590 0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.342 1.027 3.479 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.406 1.764 -1.294 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.438 -0.801 2.111 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.967 -0.437 -0.279 1.00 0.00 H new ATOM 364 N THR A 566 -5.982 5.490 3.944 1.00 0.00 N ATOM 365 CA THR A 566 -6.331 6.569 4.860 1.00 0.00 C ATOM 366 C THR A 566 -7.567 6.210 5.675 1.00 0.00 C ATOM 367 O THR A 566 -7.629 6.473 6.877 1.00 0.00 O ATOM 368 CB THR A 566 -6.577 7.865 4.085 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.402 7.627 2.958 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.305 8.519 3.593 1.00 0.00 C ATOM 0 H THR A 566 -6.011 5.749 2.958 1.00 0.00 H new ATOM 0 HA THR A 566 -5.495 6.716 5.544 1.00 0.00 H new ATOM 0 HB THR A 566 -7.061 8.537 4.794 1.00 0.00 H new ATOM 0 HG1 THR A 566 -6.900 7.119 2.287 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.551 9.433 3.052 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.668 8.762 4.444 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.778 7.835 2.928 1.00 0.00 H new ATOM 378 N THR A 567 -8.548 5.604 5.015 1.00 0.00 N ATOM 379 CA THR A 567 -9.783 5.205 5.679 1.00 0.00 C ATOM 380 C THR A 567 -9.506 4.257 6.845 1.00 0.00 C ATOM 381 O THR A 567 -10.350 4.082 7.723 1.00 0.00 O ATOM 382 CB THR A 567 -10.729 4.537 4.680 1.00 0.00 C ATOM 383 OG1 THR A 567 -10.021 3.648 3.835 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.463 5.523 3.797 1.00 0.00 C ATOM 0 H THR A 567 -8.512 5.378 4.021 1.00 0.00 H new ATOM 0 HA THR A 567 -10.254 6.105 6.076 1.00 0.00 H new ATOM 0 HB THR A 567 -11.461 4.005 5.288 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.600 4.153 3.109 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.116 4.982 3.113 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.060 6.192 4.417 1.00 0.00 H new ATOM 0 HG23 THR A 567 -10.741 6.106 3.225 1.00 0.00 H new ATOM 392 N GLN A 568 -8.325 3.641 6.849 1.00 0.00 N ATOM 393 CA GLN A 568 -7.958 2.711 7.911 1.00 0.00 C ATOM 394 C GLN A 568 -6.917 3.319 8.852 1.00 0.00 C ATOM 395 O GLN A 568 -6.675 2.799 9.941 1.00 0.00 O ATOM 396 CB GLN A 568 -7.417 1.420 7.299 1.00 0.00 C ATOM 397 CG GLN A 568 -7.166 0.316 8.314 1.00 0.00 C ATOM 398 CD GLN A 568 -8.440 -0.400 8.721 1.00 0.00 C ATOM 399 OE1 GLN A 568 -8.984 -0.159 9.799 1.00 0.00 O ATOM 400 NE2 GLN A 568 -8.922 -1.287 7.858 1.00 0.00 N ATOM 0 H GLN A 568 -7.611 3.769 6.132 1.00 0.00 H new ATOM 0 HA GLN A 568 -8.851 2.494 8.497 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -8.124 1.059 6.552 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -6.486 1.639 6.777 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -6.465 -0.406 7.895 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -6.694 0.741 9.199 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -8.438 -1.455 6.976 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -9.776 -1.800 8.077 1.00 0.00 H new ATOM 409 N GLY A 569 -6.309 4.425 8.433 1.00 0.00 N ATOM 410 CA GLY A 569 -5.311 5.080 9.261 1.00 0.00 C ATOM 411 C GLY A 569 -3.892 4.827 8.788 1.00 0.00 C ATOM 412 O GLY A 569 -2.941 4.964 9.559 1.00 0.00 O ATOM 0 H GLY A 569 -6.489 4.879 7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.500 6.153 9.268 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.413 4.731 10.289 1.00 0.00 H new ATOM 416 N LEU A 570 -3.745 4.462 7.519 1.00 0.00 N ATOM 417 CA LEU A 570 -2.429 4.195 6.945 1.00 0.00 C ATOM 418 C LEU A 570 -2.056 5.283 5.941 1.00 0.00 C ATOM 419 O LEU A 570 -2.684 5.409 4.890 1.00 0.00 O ATOM 420 CB LEU A 570 -2.420 2.822 6.269 1.00 0.00 C ATOM 421 CG LEU A 570 -2.814 1.653 7.175 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.130 1.049 6.719 1.00 0.00 C ATOM 423 CD2 LEU A 570 -1.725 0.591 7.194 1.00 0.00 C ATOM 0 H LEU A 570 -4.521 4.344 6.867 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.690 4.197 7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -3.101 2.848 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.422 2.635 5.873 1.00 0.00 H new ATOM 0 HG LEU A 570 -2.937 2.036 8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.396 0.219 7.374 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -4.912 1.808 6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -4.029 0.686 5.696 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -2.028 -0.229 7.845 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.567 0.214 6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -0.798 1.027 7.567 1.00 0.00 H new ATOM 435 N THR A 571 -1.043 6.076 6.277 1.00 0.00 N ATOM 436 CA THR A 571 -0.606 7.164 5.406 1.00 0.00 C ATOM 437 C THR A 571 0.818 6.949 4.898 1.00 0.00 C ATOM 438 O THR A 571 1.177 7.427 3.823 1.00 0.00 O ATOM 439 CB THR A 571 -0.694 8.499 6.147 1.00 0.00 C ATOM 440 OG1 THR A 571 -0.454 8.321 7.532 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.039 9.179 5.998 1.00 0.00 C ATOM 0 H THR A 571 -0.511 5.987 7.142 1.00 0.00 H new ATOM 0 HA THR A 571 -1.271 7.179 4.542 1.00 0.00 H new ATOM 0 HB THR A 571 0.068 9.132 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 571 -0.513 9.186 7.988 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.034 10.120 6.548 1.00 0.00 H new ATOM 0 HG22 THR A 571 -2.232 9.376 4.943 1.00 0.00 H new ATOM 0 HG23 THR A 571 -2.820 8.531 6.395 1.00 0.00 H new ATOM 449 N THR A 572 1.631 6.236 5.674 1.00 0.00 N ATOM 450 CA THR A 572 3.014 5.978 5.284 1.00 0.00 C ATOM 451 C THR A 572 3.186 4.568 4.741 1.00 0.00 C ATOM 452 O THR A 572 2.490 3.641 5.153 1.00 0.00 O ATOM 453 CB THR A 572 3.960 6.165 6.471 1.00 0.00 C ATOM 454 OG1 THR A 572 3.865 5.064 7.363 1.00 0.00 O ATOM 455 CG2 THR A 572 3.701 7.431 7.258 1.00 0.00 C ATOM 0 H THR A 572 1.359 5.830 6.569 1.00 0.00 H new ATOM 0 HA THR A 572 3.260 6.695 4.501 1.00 0.00 H new ATOM 0 HB THR A 572 4.958 6.236 6.038 1.00 0.00 H new ATOM 0 HG1 THR A 572 4.478 5.199 8.116 1.00 0.00 H new ATOM 0 HG21 THR A 572 4.409 7.497 8.084 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.822 8.296 6.606 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.685 7.413 7.652 1.00 0.00 H new ATOM 463 N ILE A 573 4.145 4.410 3.836 1.00 0.00 N ATOM 464 CA ILE A 573 4.438 3.106 3.265 1.00 0.00 C ATOM 465 C ILE A 573 4.943 2.178 4.360 1.00 0.00 C ATOM 466 O ILE A 573 4.656 0.981 4.369 1.00 0.00 O ATOM 467 CB ILE A 573 5.496 3.208 2.143 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.501 1.939 1.291 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.883 3.462 2.723 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.562 1.948 0.213 1.00 0.00 C ATOM 0 H ILE A 573 4.730 5.168 3.484 1.00 0.00 H new ATOM 0 HA ILE A 573 3.521 2.708 2.830 1.00 0.00 H new ATOM 0 HB ILE A 573 5.231 4.053 1.507 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.657 1.076 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.522 1.817 0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.609 3.530 1.913 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.877 4.396 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.156 2.642 3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.511 1.019 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.394 2.792 -0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.546 2.039 0.672 1.00 0.00 H new ATOM 482 N TYR A 574 5.700 2.759 5.287 1.00 0.00 N ATOM 483 CA TYR A 574 6.258 2.010 6.404 1.00 0.00 C ATOM 484 C TYR A 574 5.154 1.370 7.236 1.00 0.00 C ATOM 485 O TYR A 574 5.314 0.262 7.748 1.00 0.00 O ATOM 486 CB TYR A 574 7.112 2.923 7.284 1.00 0.00 C ATOM 487 CG TYR A 574 8.529 3.083 6.784 1.00 0.00 C ATOM 488 CD1 TYR A 574 9.495 2.125 7.065 1.00 0.00 C ATOM 489 CD2 TYR A 574 8.899 4.189 6.030 1.00 0.00 C ATOM 490 CE1 TYR A 574 10.791 2.264 6.608 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.195 4.335 5.570 1.00 0.00 C ATOM 492 CZ TYR A 574 11.136 3.370 5.861 1.00 0.00 C ATOM 493 OH TYR A 574 12.426 3.511 5.403 1.00 0.00 O ATOM 0 H TYR A 574 5.940 3.750 5.284 1.00 0.00 H new ATOM 0 HA TYR A 574 6.887 1.218 5.998 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.641 3.905 7.341 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.135 2.521 8.297 1.00 0.00 H new ATOM 0 HD1 TYR A 574 9.228 1.257 7.650 1.00 0.00 H new ATOM 0 HD2 TYR A 574 8.164 4.946 5.800 1.00 0.00 H new ATOM 0 HE1 TYR A 574 11.530 1.510 6.835 1.00 0.00 H new ATOM 0 HE2 TYR A 574 10.469 5.201 4.986 1.00 0.00 H new ATOM 0 HH TYR A 574 12.503 4.344 4.892 1.00 0.00 H new ATOM 503 N GLN A 575 4.032 2.071 7.365 1.00 0.00 N ATOM 504 CA GLN A 575 2.903 1.559 8.137 1.00 0.00 C ATOM 505 C GLN A 575 2.437 0.210 7.593 1.00 0.00 C ATOM 506 O GLN A 575 1.801 -0.568 8.304 1.00 0.00 O ATOM 507 CB GLN A 575 1.744 2.557 8.110 1.00 0.00 C ATOM 508 CG GLN A 575 0.902 2.546 9.377 1.00 0.00 C ATOM 509 CD GLN A 575 1.726 2.795 10.626 1.00 0.00 C ATOM 510 OE1 GLN A 575 2.351 1.882 11.164 1.00 0.00 O ATOM 511 NE2 GLN A 575 1.729 4.038 11.094 1.00 0.00 N ATOM 0 H GLN A 575 3.880 2.989 6.948 1.00 0.00 H new ATOM 0 HA GLN A 575 3.234 1.422 9.167 1.00 0.00 H new ATOM 0 HB2 GLN A 575 2.143 3.560 7.957 1.00 0.00 H new ATOM 0 HB3 GLN A 575 1.104 2.335 7.256 1.00 0.00 H new ATOM 0 HG2 GLN A 575 0.126 3.308 9.300 1.00 0.00 H new ATOM 0 HG3 GLN A 575 0.397 1.584 9.465 1.00 0.00 H new ATOM 0 HE21 GLN A 575 1.196 4.764 10.616 1.00 0.00 H new ATOM 0 HE22 GLN A 575 2.264 4.266 11.932 1.00 0.00 H new ATOM 520 N ILE A 576 2.756 -0.060 6.330 1.00 0.00 N ATOM 521 CA ILE A 576 2.371 -1.316 5.695 1.00 0.00 C ATOM 522 C ILE A 576 3.586 -2.063 5.147 1.00 0.00 C ATOM 523 O ILE A 576 3.448 -2.982 4.344 1.00 0.00 O ATOM 524 CB ILE A 576 1.364 -1.081 4.552 1.00 0.00 C ATOM 525 CG1 ILE A 576 1.976 -0.193 3.468 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.089 -0.457 5.093 1.00 0.00 C ATOM 527 CD1 ILE A 576 1.044 0.056 2.303 1.00 0.00 C ATOM 0 H ILE A 576 3.280 0.574 5.727 1.00 0.00 H new ATOM 0 HA ILE A 576 1.900 -1.925 6.467 1.00 0.00 H new ATOM 0 HB ILE A 576 1.118 -2.044 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.260 0.763 3.908 1.00 0.00 H new ATOM 0 HG13 ILE A 576 2.890 -0.658 3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.613 -0.297 4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.358 -1.124 5.830 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.323 0.498 5.563 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.540 0.693 1.570 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.780 -0.894 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.140 0.549 2.659 1.00 0.00 H new ATOM 539 N GLU A 577 4.778 -1.663 5.585 1.00 0.00 N ATOM 540 CA GLU A 577 6.013 -2.300 5.133 1.00 0.00 C ATOM 541 C GLU A 577 5.938 -3.819 5.272 1.00 0.00 C ATOM 542 O GLU A 577 6.540 -4.553 4.489 1.00 0.00 O ATOM 543 CB GLU A 577 7.205 -1.765 5.929 1.00 0.00 C ATOM 544 CG GLU A 577 8.539 -2.357 5.501 1.00 0.00 C ATOM 545 CD GLU A 577 9.113 -1.673 4.276 1.00 0.00 C ATOM 546 OE1 GLU A 577 10.334 -1.790 4.048 1.00 0.00 O ATOM 547 OE2 GLU A 577 8.339 -1.021 3.542 1.00 0.00 O ATOM 0 H GLU A 577 4.915 -0.903 6.251 1.00 0.00 H new ATOM 0 HA GLU A 577 6.145 -2.060 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.247 -0.681 5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 577 7.047 -1.973 6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 577 9.249 -2.276 6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.411 -3.419 5.293 1.00 0.00 H new ATOM 554 N HIS A 578 5.196 -4.283 6.272 1.00 0.00 N ATOM 555 CA HIS A 578 5.045 -5.716 6.510 1.00 0.00 C ATOM 556 C HIS A 578 3.592 -6.151 6.337 1.00 0.00 C ATOM 557 O HIS A 578 3.150 -7.125 6.946 1.00 0.00 O ATOM 558 CB HIS A 578 5.529 -6.077 7.918 1.00 0.00 C ATOM 559 CG HIS A 578 6.776 -5.356 8.329 1.00 0.00 C ATOM 560 ND1 HIS A 578 6.833 -4.514 9.420 1.00 0.00 N ATOM 561 CD2 HIS A 578 8.019 -5.355 7.791 1.00 0.00 C ATOM 562 CE1 HIS A 578 8.055 -4.027 9.533 1.00 0.00 C ATOM 563 NE2 HIS A 578 8.794 -4.521 8.558 1.00 0.00 N ATOM 0 H HIS A 578 4.690 -3.690 6.930 1.00 0.00 H new ATOM 0 HA HIS A 578 5.654 -6.243 5.775 1.00 0.00 H new ATOM 0 HB2 HIS A 578 4.738 -5.853 8.633 1.00 0.00 H new ATOM 0 HB3 HIS A 578 5.708 -7.151 7.967 1.00 0.00 H new ATOM 0 HD2 HIS A 578 8.341 -5.908 6.921 1.00 0.00 H new ATOM 0 HE1 HIS A 578 8.393 -3.340 10.295 1.00 0.00 H new ATOM 0 HE2 HIS A 578 9.781 -4.316 8.400 1.00 0.00 H new ATOM 572 N TYR A 579 2.854 -5.420 5.508 1.00 0.00 N ATOM 573 CA TYR A 579 1.451 -5.731 5.262 1.00 0.00 C ATOM 574 C TYR A 579 1.278 -6.972 4.399 1.00 0.00 C ATOM 575 O TYR A 579 2.042 -7.215 3.465 1.00 0.00 O ATOM 576 CB TYR A 579 0.747 -4.547 4.599 1.00 0.00 C ATOM 577 CG TYR A 579 -0.175 -3.797 5.531 1.00 0.00 C ATOM 578 CD1 TYR A 579 0.136 -3.645 6.875 1.00 0.00 C ATOM 579 CD2 TYR A 579 -1.365 -3.258 5.064 1.00 0.00 C ATOM 580 CE1 TYR A 579 -0.717 -2.974 7.731 1.00 0.00 C ATOM 581 CE2 TYR A 579 -2.221 -2.584 5.911 1.00 0.00 C ATOM 582 CZ TYR A 579 -1.893 -2.445 7.246 1.00 0.00 C ATOM 583 OH TYR A 579 -2.747 -1.778 8.098 1.00 0.00 O ATOM 0 H TYR A 579 3.203 -4.610 4.996 1.00 0.00 H new ATOM 0 HA TYR A 579 0.998 -5.932 6.233 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.498 -3.858 4.211 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.173 -4.907 3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 579 1.058 -4.057 7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -1.625 -3.368 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -0.463 -2.865 8.775 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -3.143 -2.167 5.532 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.354 -1.746 8.995 1.00 0.00 H new ATOM 593 N SER A 580 0.245 -7.739 4.718 1.00 0.00 N ATOM 594 CA SER A 580 -0.080 -8.949 3.982 1.00 0.00 C ATOM 595 C SER A 580 -1.222 -8.675 3.015 1.00 0.00 C ATOM 596 O SER A 580 -1.932 -7.680 3.154 1.00 0.00 O ATOM 597 CB SER A 580 -0.491 -10.058 4.951 1.00 0.00 C ATOM 598 OG SER A 580 -1.824 -9.863 5.405 1.00 0.00 O ATOM 0 H SER A 580 -0.389 -7.540 5.492 1.00 0.00 H new ATOM 0 HA SER A 580 0.800 -9.267 3.424 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.408 -11.027 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.189 -10.074 5.802 1.00 0.00 H new ATOM 0 HG SER A 580 -1.830 -9.201 6.128 1.00 0.00 H new ATOM 604 N MET A 581 -1.418 -9.566 2.051 1.00 0.00 N ATOM 605 CA MET A 581 -2.505 -9.400 1.096 1.00 0.00 C ATOM 606 C MET A 581 -3.832 -9.300 1.846 1.00 0.00 C ATOM 607 O MET A 581 -4.768 -8.636 1.399 1.00 0.00 O ATOM 608 CB MET A 581 -2.539 -10.570 0.110 1.00 0.00 C ATOM 609 CG MET A 581 -1.166 -10.973 -0.404 1.00 0.00 C ATOM 610 SD MET A 581 -1.082 -11.034 -2.205 1.00 0.00 S ATOM 611 CE MET A 581 -1.501 -9.343 -2.621 1.00 0.00 C ATOM 0 H MET A 581 -0.847 -10.400 1.911 1.00 0.00 H new ATOM 0 HA MET A 581 -2.342 -8.483 0.529 1.00 0.00 H new ATOM 0 HB2 MET A 581 -3.003 -11.429 0.594 1.00 0.00 H new ATOM 0 HB3 MET A 581 -3.171 -10.302 -0.737 1.00 0.00 H new ATOM 0 HG2 MET A 581 -0.423 -10.266 -0.034 1.00 0.00 H new ATOM 0 HG3 MET A 581 -0.905 -11.951 0.000 1.00 0.00 H new ATOM 0 HE1 MET A 581 -2.379 -9.334 -3.267 1.00 0.00 H new ATOM 0 HE2 MET A 581 -1.716 -8.786 -1.709 1.00 0.00 H new ATOM 0 HE3 MET A 581 -0.664 -8.878 -3.141 1.00 0.00 H new ATOM 621 N ASP A 582 -3.889 -9.955 3.006 1.00 0.00 N ATOM 622 CA ASP A 582 -5.081 -9.935 3.842 1.00 0.00 C ATOM 623 C ASP A 582 -5.307 -8.539 4.411 1.00 0.00 C ATOM 624 O ASP A 582 -6.389 -7.971 4.267 1.00 0.00 O ATOM 625 CB ASP A 582 -4.951 -10.950 4.980 1.00 0.00 C ATOM 626 CG ASP A 582 -5.268 -12.362 4.531 1.00 0.00 C ATOM 627 OD1 ASP A 582 -4.492 -13.281 4.867 1.00 0.00 O ATOM 628 OD2 ASP A 582 -6.294 -12.551 3.844 1.00 0.00 O ATOM 0 H ASP A 582 -3.119 -10.506 3.385 1.00 0.00 H new ATOM 0 HA ASP A 582 -5.938 -10.206 3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -3.937 -10.917 5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -5.622 -10.670 5.792 1.00 0.00 H new ATOM 633 N ASP A 583 -4.276 -7.981 5.047 1.00 0.00 N ATOM 634 CA ASP A 583 -4.376 -6.639 5.619 1.00 0.00 C ATOM 635 C ASP A 583 -4.742 -5.632 4.537 1.00 0.00 C ATOM 636 O ASP A 583 -5.629 -4.797 4.718 1.00 0.00 O ATOM 637 CB ASP A 583 -3.055 -6.228 6.279 1.00 0.00 C ATOM 638 CG ASP A 583 -2.604 -7.216 7.335 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.343 -7.409 8.324 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.511 -7.799 7.175 1.00 0.00 O ATOM 0 H ASP A 583 -3.371 -8.433 5.178 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.157 -6.652 6.379 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.283 -6.139 5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.170 -5.243 6.732 1.00 0.00 H new ATOM 645 N LEU A 584 -4.049 -5.727 3.406 1.00 0.00 N ATOM 646 CA LEU A 584 -4.286 -4.838 2.279 1.00 0.00 C ATOM 647 C LEU A 584 -5.732 -4.978 1.797 1.00 0.00 C ATOM 648 O LEU A 584 -6.373 -4.004 1.376 1.00 0.00 O ATOM 649 CB LEU A 584 -3.299 -5.164 1.154 1.00 0.00 C ATOM 650 CG LEU A 584 -2.612 -3.953 0.525 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.732 -4.373 -0.644 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.644 -2.932 0.086 1.00 0.00 C ATOM 0 H LEU A 584 -3.314 -6.417 3.248 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.131 -3.805 2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.534 -5.834 1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.829 -5.708 0.373 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.970 -3.493 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.254 -3.493 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.967 -5.066 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.344 -4.861 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.140 -2.074 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.312 -3.383 -0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.222 -2.604 0.950 1.00 0.00 H new ATOM 664 N ALA A 585 -6.251 -6.200 1.888 1.00 0.00 N ATOM 665 CA ALA A 585 -7.624 -6.477 1.497 1.00 0.00 C ATOM 666 C ALA A 585 -8.581 -5.945 2.557 1.00 0.00 C ATOM 667 O ALA A 585 -9.691 -5.509 2.249 1.00 0.00 O ATOM 668 CB ALA A 585 -7.830 -7.971 1.290 1.00 0.00 C ATOM 0 H ALA A 585 -5.738 -7.013 2.230 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.830 -5.973 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.863 -8.159 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.161 -8.325 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.613 -8.500 2.218 1.00 0.00 H new ATOM 674 N SER A 586 -8.132 -5.977 3.811 1.00 0.00 N ATOM 675 CA SER A 586 -8.933 -5.487 4.925 1.00 0.00 C ATOM 676 C SER A 586 -9.212 -4.002 4.758 1.00 0.00 C ATOM 677 O SER A 586 -10.322 -3.533 5.006 1.00 0.00 O ATOM 678 CB SER A 586 -8.214 -5.742 6.252 1.00 0.00 C ATOM 679 OG SER A 586 -9.132 -6.111 7.266 1.00 0.00 O ATOM 0 H SER A 586 -7.216 -6.338 4.078 1.00 0.00 H new ATOM 0 HA SER A 586 -9.881 -6.025 4.934 1.00 0.00 H new ATOM 0 HB2 SER A 586 -7.474 -6.531 6.122 1.00 0.00 H new ATOM 0 HB3 SER A 586 -7.674 -4.845 6.555 1.00 0.00 H new ATOM 0 HG SER A 586 -8.648 -6.270 8.103 1.00 0.00 H new ATOM 685 N LEU A 587 -8.196 -3.268 4.312 1.00 0.00 N ATOM 686 CA LEU A 587 -8.339 -1.832 4.086 1.00 0.00 C ATOM 687 C LEU A 587 -9.362 -1.575 2.982 1.00 0.00 C ATOM 688 O LEU A 587 -9.874 -0.463 2.849 1.00 0.00 O ATOM 689 CB LEU A 587 -7.001 -1.183 3.707 1.00 0.00 C ATOM 690 CG LEU A 587 -5.742 -1.936 4.141 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.499 -1.171 3.716 1.00 0.00 C ATOM 692 CD2 LEU A 587 -5.744 -2.162 5.646 1.00 0.00 C ATOM 0 H LEU A 587 -7.270 -3.641 4.101 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.682 -1.384 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.973 -1.062 2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -6.970 -0.183 4.140 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.734 -2.910 3.652 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.610 -1.718 4.031 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.492 -1.061 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.502 -0.185 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -4.840 -2.699 5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -5.774 -1.200 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.619 -2.749 5.925 1.00 0.00 H new ATOM 704 N LYS A 588 -9.654 -2.625 2.204 1.00 0.00 N ATOM 705 CA LYS A 588 -10.621 -2.567 1.106 1.00 0.00 C ATOM 706 C LYS A 588 -9.942 -2.417 -0.252 1.00 0.00 C ATOM 707 O LYS A 588 -10.587 -2.026 -1.224 1.00 0.00 O ATOM 708 CB LYS A 588 -11.630 -1.436 1.311 1.00 0.00 C ATOM 709 CG LYS A 588 -12.946 -1.654 0.581 1.00 0.00 C ATOM 710 CD LYS A 588 -13.229 -0.536 -0.410 1.00 0.00 C ATOM 711 CE LYS A 588 -14.054 -1.031 -1.587 1.00 0.00 C ATOM 712 NZ LYS A 588 -15.490 -1.192 -1.230 1.00 0.00 N ATOM 0 H LYS A 588 -9.223 -3.542 2.321 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.152 -3.519 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -11.829 -1.327 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.187 -0.499 0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -12.917 -2.608 0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.759 -1.713 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -13.760 0.272 0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -12.288 -0.122 -0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -13.962 -0.329 -2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -13.657 -1.985 -1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -16.018 -1.531 -2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -15.580 -1.881 -0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -15.876 -0.276 -0.924 1.00 0.00 H new ATOM 726 N ILE A 589 -8.650 -2.743 -0.340 1.00 0.00 N ATOM 727 CA ILE A 589 -7.954 -2.642 -1.617 1.00 0.00 C ATOM 728 C ILE A 589 -8.197 -3.905 -2.450 1.00 0.00 C ATOM 729 O ILE A 589 -7.868 -5.011 -2.025 1.00 0.00 O ATOM 730 CB ILE A 589 -6.439 -2.403 -1.430 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.198 -0.979 -0.922 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.681 -2.630 -2.736 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.813 -0.909 0.536 1.00 0.00 C ATOM 0 H ILE A 589 -8.079 -3.071 0.439 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.357 -1.779 -2.147 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.067 -3.117 -0.696 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.410 -0.519 -1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.102 -0.390 -1.078 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.617 -2.455 -2.575 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.833 -3.656 -3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -6.051 -1.942 -3.496 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.659 0.131 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.610 -1.338 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.892 -1.469 0.696 1.00 0.00 H new ATOM 745 N PRO A 590 -8.797 -3.751 -3.645 1.00 0.00 N ATOM 746 CA PRO A 590 -9.106 -4.881 -4.534 1.00 0.00 C ATOM 747 C PRO A 590 -7.873 -5.702 -4.901 1.00 0.00 C ATOM 748 O PRO A 590 -6.740 -5.276 -4.684 1.00 0.00 O ATOM 749 CB PRO A 590 -9.693 -4.209 -5.779 1.00 0.00 C ATOM 750 CG PRO A 590 -10.191 -2.890 -5.299 1.00 0.00 C ATOM 751 CD PRO A 590 -9.238 -2.468 -4.220 1.00 0.00 C ATOM 0 HA PRO A 590 -9.781 -5.592 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.939 -4.088 -6.556 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -10.499 -4.804 -6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -10.214 -2.161 -6.109 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -11.208 -2.971 -4.914 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -8.401 -1.897 -4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.725 -1.838 -3.475 1.00 0.00 H new ATOM 759 N GLU A 591 -8.112 -6.886 -5.461 1.00 0.00 N ATOM 760 CA GLU A 591 -7.033 -7.783 -5.865 1.00 0.00 C ATOM 761 C GLU A 591 -6.196 -7.172 -6.983 1.00 0.00 C ATOM 762 O GLU A 591 -4.973 -7.300 -6.995 1.00 0.00 O ATOM 763 CB GLU A 591 -7.606 -9.127 -6.319 1.00 0.00 C ATOM 764 CG GLU A 591 -7.708 -10.153 -5.203 1.00 0.00 C ATOM 765 CD GLU A 591 -9.084 -10.186 -4.564 1.00 0.00 C ATOM 766 OE1 GLU A 591 -9.470 -11.252 -4.040 1.00 0.00 O ATOM 767 OE2 GLU A 591 -9.775 -9.145 -4.589 1.00 0.00 O ATOM 0 H GLU A 591 -9.048 -7.247 -5.646 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.386 -7.940 -5.002 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.597 -8.965 -6.744 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -6.979 -9.529 -7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -7.472 -11.140 -5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -6.962 -9.930 -4.440 1.00 0.00 H new ATOM 774 N GLN A 592 -6.863 -6.513 -7.921 1.00 0.00 N ATOM 775 CA GLN A 592 -6.182 -5.887 -9.049 1.00 0.00 C ATOM 776 C GLN A 592 -5.271 -4.747 -8.595 1.00 0.00 C ATOM 777 O GLN A 592 -4.427 -4.279 -9.360 1.00 0.00 O ATOM 778 CB GLN A 592 -7.208 -5.358 -10.052 1.00 0.00 C ATOM 779 CG GLN A 592 -6.634 -5.115 -11.439 1.00 0.00 C ATOM 780 CD GLN A 592 -7.361 -5.896 -12.517 1.00 0.00 C ATOM 781 OE1 GLN A 592 -8.025 -6.894 -12.237 1.00 0.00 O ATOM 782 NE2 GLN A 592 -7.237 -5.444 -13.761 1.00 0.00 N ATOM 0 H GLN A 592 -7.876 -6.397 -7.924 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.561 -6.647 -9.524 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -8.030 -6.070 -10.128 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -7.627 -4.426 -9.673 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -6.687 -4.051 -11.669 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -5.579 -5.390 -11.445 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -6.677 -4.613 -13.948 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -7.702 -5.929 -14.528 1.00 0.00 H new ATOM 791 N PHE A 593 -5.449 -4.293 -7.357 1.00 0.00 N ATOM 792 CA PHE A 593 -4.639 -3.197 -6.828 1.00 0.00 C ATOM 793 C PHE A 593 -3.710 -3.665 -5.710 1.00 0.00 C ATOM 794 O PHE A 593 -2.514 -3.376 -5.728 1.00 0.00 O ATOM 795 CB PHE A 593 -5.543 -2.075 -6.318 1.00 0.00 C ATOM 796 CG PHE A 593 -6.379 -1.442 -7.395 1.00 0.00 C ATOM 797 CD1 PHE A 593 -7.754 -1.612 -7.411 1.00 0.00 C ATOM 798 CD2 PHE A 593 -5.789 -0.682 -8.391 1.00 0.00 C ATOM 799 CE1 PHE A 593 -8.525 -1.032 -8.400 1.00 0.00 C ATOM 800 CE2 PHE A 593 -6.555 -0.100 -9.383 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.925 -0.276 -9.388 1.00 0.00 C ATOM 0 H PHE A 593 -6.141 -4.663 -6.705 1.00 0.00 H new ATOM 0 HA PHE A 593 -4.018 -2.824 -7.642 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -6.201 -2.472 -5.545 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.927 -1.308 -5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -8.228 -2.204 -6.642 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -4.718 -0.543 -8.392 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -9.596 -1.170 -8.401 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -6.083 0.492 -10.153 1.00 0.00 H new ATOM 0 HZ PHE A 593 -8.526 0.177 -10.163 1.00 0.00 H new ATOM 811 N ARG A 594 -4.262 -4.374 -4.728 1.00 0.00 N ATOM 812 CA ARG A 594 -3.468 -4.858 -3.601 1.00 0.00 C ATOM 813 C ARG A 594 -2.271 -5.680 -4.069 1.00 0.00 C ATOM 814 O ARG A 594 -1.248 -5.733 -3.390 1.00 0.00 O ATOM 815 CB ARG A 594 -4.328 -5.695 -2.650 1.00 0.00 C ATOM 816 CG ARG A 594 -4.848 -6.979 -3.267 1.00 0.00 C ATOM 817 CD ARG A 594 -6.027 -7.535 -2.483 1.00 0.00 C ATOM 818 NE ARG A 594 -5.621 -8.597 -1.566 1.00 0.00 N ATOM 819 CZ ARG A 594 -6.426 -9.577 -1.158 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.684 -9.632 -1.575 1.00 0.00 N ATOM 821 NH2 ARG A 594 -5.969 -10.504 -0.328 1.00 0.00 N ATOM 0 H ARG A 594 -5.250 -4.625 -4.689 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.096 -3.982 -3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -3.741 -5.940 -1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.174 -5.094 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -5.150 -6.793 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -4.048 -7.719 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -6.500 -6.730 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -6.774 -7.921 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 594 -4.663 -8.588 -1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -8.041 -8.921 -2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.294 -10.386 -1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -5.003 -10.466 -0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -6.583 -11.255 -0.014 1.00 0.00 H new ATOM 835 N HIS A 595 -2.398 -6.322 -5.225 1.00 0.00 N ATOM 836 CA HIS A 595 -1.311 -7.136 -5.760 1.00 0.00 C ATOM 837 C HIS A 595 -0.112 -6.267 -6.127 1.00 0.00 C ATOM 838 O HIS A 595 1.018 -6.553 -5.726 1.00 0.00 O ATOM 839 CB HIS A 595 -1.785 -7.926 -6.982 1.00 0.00 C ATOM 840 CG HIS A 595 -1.618 -9.407 -6.837 1.00 0.00 C ATOM 841 ND1 HIS A 595 -2.099 -10.267 -5.906 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.882 -10.172 -7.718 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 -1.647 -11.520 -6.240 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 -0.917 -11.437 -7.336 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.236 -6.296 -5.806 1.00 0.00 H new ATOM 0 HA HIS A 595 -1.002 -7.839 -4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.836 -7.703 -7.164 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -1.232 -7.590 -7.859 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.359 -9.796 -8.585 1.00 0.00 H new ATOM 0 HE1 HIS A 595 -1.856 -12.428 -5.693 1.00 0.00 H new ATOM 0 HE2 HIS A 595 -0.458 -12.216 -7.808 1.00 0.00 H new ATOM 853 N ALA A 596 -0.362 -5.204 -6.883 1.00 0.00 N ATOM 854 CA ALA A 596 0.702 -4.295 -7.292 1.00 0.00 C ATOM 855 C ALA A 596 1.293 -3.588 -6.081 1.00 0.00 C ATOM 856 O ALA A 596 2.511 -3.548 -5.898 1.00 0.00 O ATOM 857 CB ALA A 596 0.176 -3.283 -8.298 1.00 0.00 C ATOM 0 H ALA A 596 -1.289 -4.951 -7.224 1.00 0.00 H new ATOM 0 HA ALA A 596 1.491 -4.877 -7.768 1.00 0.00 H new ATOM 0 HB1 ALA A 596 0.982 -2.611 -8.594 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.202 -3.806 -9.177 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.630 -2.705 -7.845 1.00 0.00 H new ATOM 863 N ILE A 597 0.417 -3.040 -5.250 1.00 0.00 N ATOM 864 CA ILE A 597 0.838 -2.341 -4.044 1.00 0.00 C ATOM 865 C ILE A 597 1.614 -3.282 -3.128 1.00 0.00 C ATOM 866 O ILE A 597 2.666 -2.923 -2.601 1.00 0.00 O ATOM 867 CB ILE A 597 -0.368 -1.756 -3.281 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.213 -0.884 -4.212 1.00 0.00 C ATOM 869 CG2 ILE A 597 0.099 -0.952 -2.076 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.436 -0.295 -3.545 1.00 0.00 C ATOM 0 H ILE A 597 -0.593 -3.066 -5.390 1.00 0.00 H new ATOM 0 HA ILE A 597 1.483 -1.518 -4.350 1.00 0.00 H new ATOM 0 HB ILE A 597 -0.984 -2.581 -2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.594 -0.074 -4.598 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.528 -1.480 -5.068 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.766 -0.548 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.662 -1.599 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.736 -0.133 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -2.987 0.311 -4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.076 -1.100 -3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.128 0.329 -2.706 1.00 0.00 H new ATOM 882 N TRP A 598 1.094 -4.495 -2.957 1.00 0.00 N ATOM 883 CA TRP A 598 1.742 -5.497 -2.117 1.00 0.00 C ATOM 884 C TRP A 598 3.173 -5.737 -2.581 1.00 0.00 C ATOM 885 O TRP A 598 4.102 -5.769 -1.774 1.00 0.00 O ATOM 886 CB TRP A 598 0.956 -6.810 -2.148 1.00 0.00 C ATOM 887 CG TRP A 598 1.535 -7.871 -1.263 1.00 0.00 C ATOM 888 CD1 TRP A 598 1.689 -7.814 0.092 1.00 0.00 C ATOM 889 CD2 TRP A 598 2.038 -9.148 -1.671 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.258 -8.976 0.552 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.481 -9.812 -0.511 1.00 0.00 C ATOM 892 CE3 TRP A 598 2.157 -9.795 -2.904 1.00 0.00 C ATOM 893 CZ2 TRP A 598 3.033 -11.090 -0.549 1.00 0.00 C ATOM 894 CZ3 TRP A 598 2.705 -11.064 -2.941 1.00 0.00 C ATOM 895 CH2 TRP A 598 3.137 -11.700 -1.770 1.00 0.00 C ATOM 0 H TRP A 598 0.225 -4.807 -3.390 1.00 0.00 H new ATOM 0 HA TRP A 598 1.763 -5.123 -1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.073 -6.616 -1.845 1.00 0.00 H new ATOM 0 HB3 TRP A 598 0.922 -7.180 -3.173 1.00 0.00 H new ATOM 0 HD1 TRP A 598 1.405 -6.977 0.712 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.479 -9.183 1.526 1.00 0.00 H new ATOM 0 HE3 TRP A 598 1.827 -9.312 -3.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 3.367 -11.582 0.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 2.802 -11.573 -3.888 1.00 0.00 H new ATOM 0 HH2 TRP A 598 3.561 -12.692 -1.832 1.00 0.00 H new ATOM 906 N LYS A 599 3.344 -5.898 -3.890 1.00 0.00 N ATOM 907 CA LYS A 599 4.663 -6.124 -4.466 1.00 0.00 C ATOM 908 C LYS A 599 5.593 -4.963 -4.132 1.00 0.00 C ATOM 909 O LYS A 599 6.753 -5.164 -3.772 1.00 0.00 O ATOM 910 CB LYS A 599 4.561 -6.298 -5.983 1.00 0.00 C ATOM 911 CG LYS A 599 4.590 -7.750 -6.432 1.00 0.00 C ATOM 912 CD LYS A 599 6.012 -8.284 -6.494 1.00 0.00 C ATOM 913 CE LYS A 599 6.077 -9.742 -6.069 1.00 0.00 C ATOM 914 NZ LYS A 599 7.402 -10.351 -6.372 1.00 0.00 N ATOM 0 H LYS A 599 2.585 -5.876 -4.571 1.00 0.00 H new ATOM 0 HA LYS A 599 5.075 -7.038 -4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.637 -5.837 -6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 599 5.383 -5.763 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 599 4.002 -8.357 -5.744 1.00 0.00 H new ATOM 0 HG3 LYS A 599 4.124 -7.838 -7.413 1.00 0.00 H new ATOM 0 HD2 LYS A 599 6.396 -8.182 -7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 599 6.655 -7.686 -5.848 1.00 0.00 H new ATOM 0 HE2 LYS A 599 5.879 -9.818 -5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 599 5.294 -10.304 -6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 7.405 -11.345 -6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 7.581 -10.302 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 8.147 -9.831 -5.866 1.00 0.00 H new ATOM 928 N GLY A 600 5.070 -3.746 -4.247 1.00 0.00 N ATOM 929 CA GLY A 600 5.862 -2.568 -3.946 1.00 0.00 C ATOM 930 C GLY A 600 6.380 -2.577 -2.520 1.00 0.00 C ATOM 931 O GLY A 600 7.538 -2.242 -2.272 1.00 0.00 O ATOM 0 H GLY A 600 4.113 -3.555 -4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.704 -2.511 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.258 -1.675 -4.106 1.00 0.00 H new ATOM 935 N ILE A 601 5.521 -2.968 -1.583 1.00 0.00 N ATOM 936 CA ILE A 601 5.901 -3.025 -0.177 1.00 0.00 C ATOM 937 C ILE A 601 6.975 -4.084 0.053 1.00 0.00 C ATOM 938 O ILE A 601 7.905 -3.880 0.833 1.00 0.00 O ATOM 939 CB ILE A 601 4.688 -3.338 0.724 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.544 -2.360 0.441 1.00 0.00 C ATOM 941 CG2 ILE A 601 5.085 -3.285 2.192 1.00 0.00 C ATOM 942 CD1 ILE A 601 3.881 -0.924 0.779 1.00 0.00 C ATOM 0 H ILE A 601 4.559 -3.249 -1.772 1.00 0.00 H new ATOM 0 HA ILE A 601 6.294 -2.043 0.086 1.00 0.00 H new ATOM 0 HB ILE A 601 4.343 -4.347 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.275 -2.423 -0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.667 -2.664 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.217 -3.508 2.812 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.867 -4.020 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.456 -2.289 2.433 1.00 0.00 H new ATOM 0 HD11 ILE A 601 3.026 -0.287 0.554 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.122 -0.847 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.739 -0.603 0.188 1.00 0.00 H new ATOM 954 N LEU A 602 6.838 -5.214 -0.632 1.00 0.00 N ATOM 955 CA LEU A 602 7.791 -6.307 -0.507 1.00 0.00 C ATOM 956 C LEU A 602 9.185 -5.869 -0.947 1.00 0.00 C ATOM 957 O LEU A 602 10.182 -6.203 -0.307 1.00 0.00 O ATOM 958 CB LEU A 602 7.329 -7.500 -1.343 1.00 0.00 C ATOM 959 CG LEU A 602 6.194 -8.321 -0.730 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.282 -8.868 -1.817 1.00 0.00 C ATOM 961 CD2 LEU A 602 6.755 -9.453 0.118 1.00 0.00 C ATOM 0 H LEU A 602 6.073 -5.396 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 602 7.841 -6.600 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 602 7.008 -7.137 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 602 8.182 -8.157 -1.512 1.00 0.00 H new ATOM 0 HG LEU A 602 5.605 -7.668 -0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.481 -9.449 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 602 4.854 -8.041 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 602 5.857 -9.507 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 602 5.934 -10.028 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.368 -10.105 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.366 -9.039 0.920 1.00 0.00 H new ATOM 973 N ASP A 603 9.245 -5.121 -2.044 1.00 0.00 N ATOM 974 CA ASP A 603 10.516 -4.636 -2.571 1.00 0.00 C ATOM 975 C ASP A 603 11.253 -3.796 -1.532 1.00 0.00 C ATOM 976 O ASP A 603 12.456 -3.962 -1.325 1.00 0.00 O ATOM 977 CB ASP A 603 10.285 -3.813 -3.838 1.00 0.00 C ATOM 978 CG ASP A 603 11.364 -4.036 -4.880 1.00 0.00 C ATOM 979 OD1 ASP A 603 11.287 -5.050 -5.605 1.00 0.00 O ATOM 980 OD2 ASP A 603 12.285 -3.198 -4.970 1.00 0.00 O ATOM 0 H ASP A 603 8.428 -4.837 -2.585 1.00 0.00 H new ATOM 0 HA ASP A 603 11.133 -5.501 -2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 603 9.315 -4.071 -4.263 1.00 0.00 H new ATOM 0 HB3 ASP A 603 10.248 -2.755 -3.578 1.00 0.00 H new