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 568 GLN : amide:sc= -0.279 K(o=-0.28,f=-4.4!) USER MOD Set 1.2: A 586 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 581 MET CE :methyl 165:sc= -3.75 (180deg=-4.93!) USER MOD Set 2.2: A 595 HIS :FLIP no HD1:sc= -0.751 F(o=-6.9,f=-4.5) USER MOD Single : A 547 CYS SG : rot 180:sc= 0 USER MOD Single : A 548 SER OG : rot 180:sc= 0.309 USER MOD Single : A 551 SER OG : rot 180:sc= 0 USER MOD Single : A 558 CYS SG : rot 2:sc= 0.214 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 -13:sc= -1.84 USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot -72:sc= 0.206 USER MOD Single : A 567 THR OG1 : rot -80:sc= 0.43 USER MOD Single : A 571 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 574 TYR OH : rot 180:sc= 0 USER MOD Single : A 575 GLN : amide:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 578 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 579 TYR OH : rot 10:sc= -4.47! USER MOD Single : A 580 SER OG : rot -83:sc= 1.03 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 GLN : amide:sc= -0.084 X(o=-0.084,f=0) USER MOD Single : A 599 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 547 8.924 7.330 3.624 1.00 0.00 N ATOM 82 CA CYS A 547 8.146 6.941 2.454 1.00 0.00 C ATOM 83 C CYS A 547 6.649 6.997 2.751 1.00 0.00 C ATOM 84 O CYS A 547 6.172 6.399 3.715 1.00 0.00 O ATOM 85 CB CYS A 547 8.543 5.539 1.995 1.00 0.00 C ATOM 86 SG CYS A 547 10.096 5.477 1.071 1.00 0.00 S ATOM 0 HA CYS A 547 8.361 7.648 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 547 8.626 4.892 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 547 7.746 5.133 1.372 1.00 0.00 H new ATOM 0 HG CYS A 547 10.348 4.249 0.728 1.00 0.00 H new ATOM 92 N SER A 548 5.921 7.727 1.916 1.00 0.00 N ATOM 93 CA SER A 548 4.478 7.880 2.075 1.00 0.00 C ATOM 94 C SER A 548 3.718 7.054 1.047 1.00 0.00 C ATOM 95 O SER A 548 4.217 6.801 -0.050 1.00 0.00 O ATOM 96 CB SER A 548 4.085 9.352 1.920 1.00 0.00 C ATOM 97 OG SER A 548 4.186 9.763 0.565 1.00 0.00 O ATOM 0 H SER A 548 6.308 8.226 1.115 1.00 0.00 H new ATOM 0 HA SER A 548 4.216 7.527 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 548 3.065 9.499 2.274 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.731 9.972 2.542 1.00 0.00 H new ATOM 0 HG SER A 548 3.929 10.706 0.489 1.00 0.00 H new ATOM 103 N ILE A 549 2.497 6.663 1.393 1.00 0.00 N ATOM 104 CA ILE A 549 1.658 5.899 0.479 1.00 0.00 C ATOM 105 C ILE A 549 1.343 6.745 -0.751 1.00 0.00 C ATOM 106 O ILE A 549 1.113 6.222 -1.841 1.00 0.00 O ATOM 107 CB ILE A 549 0.330 5.476 1.142 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.589 4.798 2.492 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.458 4.558 0.217 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.188 3.413 2.378 1.00 0.00 C ATOM 0 H ILE A 549 2.068 6.862 2.297 1.00 0.00 H new ATOM 0 HA ILE A 549 2.207 5.000 0.199 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.265 6.371 1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.259 5.426 3.080 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.350 4.733 3.041 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.392 4.269 0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.678 5.081 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.130 3.666 0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.342 3.000 3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.510 2.768 1.819 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.144 3.472 1.858 1.00 0.00 H new ATOM 122 N VAL A 550 1.339 8.064 -0.556 1.00 0.00 N ATOM 123 CA VAL A 550 1.057 9.008 -1.630 1.00 0.00 C ATOM 124 C VAL A 550 2.124 8.933 -2.720 1.00 0.00 C ATOM 125 O VAL A 550 1.806 8.811 -3.902 1.00 0.00 O ATOM 126 CB VAL A 550 0.987 10.448 -1.080 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.830 11.460 -2.204 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.148 10.578 -0.077 1.00 0.00 C ATOM 0 H VAL A 550 1.530 8.502 0.345 1.00 0.00 H new ATOM 0 HA VAL A 550 0.093 8.739 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 550 1.927 10.661 -0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.784 12.465 -1.785 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.682 11.388 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.088 11.254 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.184 11.600 0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.093 10.338 -0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 550 0.018 9.890 0.752 1.00 0.00 H new ATOM 138 N SER A 551 3.389 8.992 -2.314 1.00 0.00 N ATOM 139 CA SER A 551 4.492 8.915 -3.264 1.00 0.00 C ATOM 140 C SER A 551 4.714 7.468 -3.684 1.00 0.00 C ATOM 141 O SER A 551 5.038 7.181 -4.837 1.00 0.00 O ATOM 142 CB SER A 551 5.771 9.487 -2.647 1.00 0.00 C ATOM 143 OG SER A 551 5.721 10.902 -2.592 1.00 0.00 O ATOM 0 H SER A 551 3.674 9.092 -1.340 1.00 0.00 H new ATOM 0 HA SER A 551 4.238 9.506 -4.144 1.00 0.00 H new ATOM 0 HB2 SER A 551 5.905 9.085 -1.643 1.00 0.00 H new ATOM 0 HB3 SER A 551 6.634 9.173 -3.234 1.00 0.00 H new ATOM 0 HG SER A 551 6.548 11.243 -2.193 1.00 0.00 H new ATOM 149 N PHE A 552 4.522 6.564 -2.732 1.00 0.00 N ATOM 150 CA PHE A 552 4.682 5.139 -2.974 1.00 0.00 C ATOM 151 C PHE A 552 3.695 4.665 -4.038 1.00 0.00 C ATOM 152 O PHE A 552 4.062 3.938 -4.960 1.00 0.00 O ATOM 153 CB PHE A 552 4.480 4.375 -1.659 1.00 0.00 C ATOM 154 CG PHE A 552 4.032 2.951 -1.824 1.00 0.00 C ATOM 155 CD1 PHE A 552 2.955 2.470 -1.101 1.00 0.00 C ATOM 156 CD2 PHE A 552 4.688 2.096 -2.695 1.00 0.00 C ATOM 157 CE1 PHE A 552 2.537 1.164 -1.241 1.00 0.00 C ATOM 158 CE2 PHE A 552 4.273 0.786 -2.842 1.00 0.00 C ATOM 159 CZ PHE A 552 3.197 0.319 -2.113 1.00 0.00 C ATOM 0 H PHE A 552 4.253 6.797 -1.776 1.00 0.00 H new ATOM 0 HA PHE A 552 5.689 4.945 -3.344 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.416 4.385 -1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.744 4.906 -1.055 1.00 0.00 H new ATOM 0 HD1 PHE A 552 2.435 3.126 -0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 552 5.532 2.457 -3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 552 1.695 0.802 -0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 552 4.789 0.129 -3.526 1.00 0.00 H new ATOM 0 HZ PHE A 552 2.872 -0.705 -2.224 1.00 0.00 H new ATOM 169 N LEU A 553 2.442 5.090 -3.906 1.00 0.00 N ATOM 170 CA LEU A 553 1.403 4.717 -4.858 1.00 0.00 C ATOM 171 C LEU A 553 1.577 5.476 -6.168 1.00 0.00 C ATOM 172 O LEU A 553 1.417 4.912 -7.250 1.00 0.00 O ATOM 173 CB LEU A 553 0.017 4.995 -4.275 1.00 0.00 C ATOM 174 CG LEU A 553 -0.496 3.942 -3.293 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.868 4.329 -2.762 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.547 2.575 -3.957 1.00 0.00 C ATOM 0 H LEU A 553 2.122 5.693 -3.148 1.00 0.00 H new ATOM 0 HA LEU A 553 1.494 3.649 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 553 0.039 5.960 -3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.695 5.081 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 553 0.195 3.891 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.216 3.567 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.802 5.288 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.570 4.409 -3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -0.914 1.837 -3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.216 2.613 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.453 2.293 -4.287 1.00 0.00 H new ATOM 188 N ALA A 554 1.911 6.759 -6.062 1.00 0.00 N ATOM 189 CA ALA A 554 2.112 7.597 -7.240 1.00 0.00 C ATOM 190 C ALA A 554 3.148 6.984 -8.174 1.00 0.00 C ATOM 191 O ALA A 554 3.015 7.049 -9.395 1.00 0.00 O ATOM 192 CB ALA A 554 2.533 8.999 -6.826 1.00 0.00 C ATOM 0 H ALA A 554 2.048 7.241 -5.173 1.00 0.00 H new ATOM 0 HA ALA A 554 1.166 7.660 -7.778 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.679 9.612 -7.715 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.757 9.443 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.465 8.948 -6.263 1.00 0.00 H new ATOM 198 N ARG A 555 4.177 6.384 -7.587 1.00 0.00 N ATOM 199 CA ARG A 555 5.237 5.752 -8.362 1.00 0.00 C ATOM 200 C ARG A 555 4.720 4.498 -9.063 1.00 0.00 C ATOM 201 O ARG A 555 5.219 4.118 -10.122 1.00 0.00 O ATOM 202 CB ARG A 555 6.417 5.394 -7.456 1.00 0.00 C ATOM 203 CG ARG A 555 7.654 4.948 -8.216 1.00 0.00 C ATOM 204 CD ARG A 555 8.491 3.976 -7.400 1.00 0.00 C ATOM 205 NE ARG A 555 9.040 2.901 -8.223 1.00 0.00 N ATOM 206 CZ ARG A 555 9.530 1.766 -7.729 1.00 0.00 C ATOM 207 NH1 ARG A 555 9.541 1.555 -6.419 1.00 0.00 N ATOM 208 NH2 ARG A 555 10.009 0.841 -8.548 1.00 0.00 N ATOM 0 H ARG A 555 4.299 6.322 -6.576 1.00 0.00 H new ATOM 0 HA ARG A 555 5.573 6.460 -9.119 1.00 0.00 H new ATOM 0 HB2 ARG A 555 6.670 6.260 -6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.113 4.599 -6.775 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.356 4.476 -9.152 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.256 5.819 -8.476 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.306 4.516 -6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 555 7.879 3.548 -6.606 1.00 0.00 H new ATOM 0 HE ARG A 555 9.048 3.027 -9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 555 9.173 2.264 -5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 555 9.918 0.684 -6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 555 10.002 0.999 -9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 555 10.385 -0.029 -8.171 1.00 0.00 H new ATOM 222 N LEU A 556 3.718 3.861 -8.463 1.00 0.00 N ATOM 223 CA LEU A 556 3.133 2.651 -9.030 1.00 0.00 C ATOM 224 C LEU A 556 1.924 2.980 -9.904 1.00 0.00 C ATOM 225 O LEU A 556 1.500 2.163 -10.722 1.00 0.00 O ATOM 226 CB LEU A 556 2.722 1.689 -7.913 1.00 0.00 C ATOM 227 CG LEU A 556 3.812 1.395 -6.880 1.00 0.00 C ATOM 228 CD1 LEU A 556 3.235 0.632 -5.699 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.951 0.613 -7.518 1.00 0.00 C ATOM 0 H LEU A 556 3.295 4.163 -7.585 1.00 0.00 H new ATOM 0 HA LEU A 556 3.888 2.174 -9.656 1.00 0.00 H new ATOM 0 HB2 LEU A 556 1.856 2.104 -7.397 1.00 0.00 H new ATOM 0 HB3 LEU A 556 2.405 0.748 -8.363 1.00 0.00 H new ATOM 0 HG LEU A 556 4.207 2.343 -6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 556 4.024 0.432 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.453 1.228 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.813 -0.311 -6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 556 5.718 0.412 -6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 556 4.570 -0.330 -7.910 1.00 0.00 H new ATOM 0 HD23 LEU A 556 5.382 1.196 -8.332 1.00 0.00 H new ATOM 241 N GLY A 557 1.372 4.178 -9.729 1.00 0.00 N ATOM 242 CA GLY A 557 0.220 4.583 -10.512 1.00 0.00 C ATOM 243 C GLY A 557 -1.088 4.097 -9.919 1.00 0.00 C ATOM 244 O GLY A 557 -1.963 3.618 -10.640 1.00 0.00 O ATOM 0 H GLY A 557 1.702 4.873 -9.060 1.00 0.00 H new ATOM 0 HA2 GLY A 557 0.199 5.670 -10.586 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.321 4.197 -11.526 1.00 0.00 H new ATOM 248 N CYS A 558 -1.221 4.220 -8.602 1.00 0.00 N ATOM 249 CA CYS A 558 -2.434 3.789 -7.914 1.00 0.00 C ATOM 250 C CYS A 558 -2.726 4.681 -6.712 1.00 0.00 C ATOM 251 O CYS A 558 -3.042 4.194 -5.626 1.00 0.00 O ATOM 252 CB CYS A 558 -2.297 2.332 -7.464 1.00 0.00 C ATOM 253 SG CYS A 558 -2.102 1.154 -8.823 1.00 0.00 S ATOM 0 H CYS A 558 -0.506 4.614 -7.991 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.267 3.871 -8.612 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.438 2.248 -6.798 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -3.178 2.058 -6.884 1.00 0.00 H new ATOM 0 HG CYS A 558 -2.077 1.796 -9.953 1.00 0.00 H new ATOM 259 N SER A 559 -2.618 5.991 -6.913 1.00 0.00 N ATOM 260 CA SER A 559 -2.871 6.951 -5.845 1.00 0.00 C ATOM 261 C SER A 559 -4.310 6.851 -5.348 1.00 0.00 C ATOM 262 O SER A 559 -4.595 7.125 -4.183 1.00 0.00 O ATOM 263 CB SER A 559 -2.586 8.372 -6.332 1.00 0.00 C ATOM 264 OG SER A 559 -3.524 8.774 -7.315 1.00 0.00 O ATOM 0 H SER A 559 -2.357 6.411 -7.805 1.00 0.00 H new ATOM 0 HA SER A 559 -2.204 6.716 -5.016 1.00 0.00 H new ATOM 0 HB2 SER A 559 -2.620 9.062 -5.489 1.00 0.00 H new ATOM 0 HB3 SER A 559 -1.578 8.423 -6.745 1.00 0.00 H new ATOM 0 HG SER A 559 -3.320 9.687 -7.608 1.00 0.00 H new ATOM 270 N SER A 560 -5.215 6.459 -6.240 1.00 0.00 N ATOM 271 CA SER A 560 -6.625 6.325 -5.891 1.00 0.00 C ATOM 272 C SER A 560 -6.820 5.309 -4.768 1.00 0.00 C ATOM 273 O SER A 560 -7.816 5.354 -4.046 1.00 0.00 O ATOM 274 CB SER A 560 -7.436 5.908 -7.118 1.00 0.00 C ATOM 275 OG SER A 560 -7.128 4.581 -7.507 1.00 0.00 O ATOM 0 H SER A 560 -4.997 6.229 -7.209 1.00 0.00 H new ATOM 0 HA SER A 560 -6.978 7.295 -5.540 1.00 0.00 H new ATOM 0 HB2 SER A 560 -8.501 5.988 -6.898 1.00 0.00 H new ATOM 0 HB3 SER A 560 -7.229 6.589 -7.943 1.00 0.00 H new ATOM 0 HG SER A 560 -7.661 4.338 -8.293 1.00 0.00 H new ATOM 281 N CYS A 561 -5.867 4.391 -4.630 1.00 0.00 N ATOM 282 CA CYS A 561 -5.941 3.364 -3.597 1.00 0.00 C ATOM 283 C CYS A 561 -5.712 3.951 -2.206 1.00 0.00 C ATOM 284 O CYS A 561 -6.080 3.342 -1.202 1.00 0.00 O ATOM 285 CB CYS A 561 -4.915 2.263 -3.870 1.00 0.00 C ATOM 286 SG CYS A 561 -5.465 1.017 -5.059 1.00 0.00 S ATOM 0 H CYS A 561 -5.036 4.338 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 561 -6.945 2.939 -3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -3.997 2.721 -4.238 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -4.670 1.769 -2.930 1.00 0.00 H new ATOM 0 HG CYS A 561 -6.745 1.137 -5.253 1.00 0.00 H new ATOM 292 N LEU A 562 -5.097 5.130 -2.150 1.00 0.00 N ATOM 293 CA LEU A 562 -4.819 5.782 -0.873 1.00 0.00 C ATOM 294 C LEU A 562 -6.080 5.911 -0.026 1.00 0.00 C ATOM 295 O LEU A 562 -6.037 5.749 1.193 1.00 0.00 O ATOM 296 CB LEU A 562 -4.199 7.162 -1.097 1.00 0.00 C ATOM 297 CG LEU A 562 -3.062 7.516 -0.135 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.715 7.339 -0.814 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.217 8.938 0.382 1.00 0.00 C ATOM 0 H LEU A 562 -4.783 5.651 -2.969 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.109 5.155 -0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.822 7.215 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -4.981 7.916 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.111 6.837 0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.919 7.595 -0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.600 6.302 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.658 7.992 -1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.398 9.168 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.198 9.634 -0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.166 9.032 0.910 1.00 0.00 H new ATOM 311 N ASP A 563 -7.204 6.202 -0.676 1.00 0.00 N ATOM 312 CA ASP A 563 -8.474 6.353 0.029 1.00 0.00 C ATOM 313 C ASP A 563 -8.754 5.137 0.907 1.00 0.00 C ATOM 314 O ASP A 563 -9.310 5.261 1.999 1.00 0.00 O ATOM 315 CB ASP A 563 -9.616 6.548 -0.969 1.00 0.00 C ATOM 316 CG ASP A 563 -9.428 7.783 -1.828 1.00 0.00 C ATOM 317 OD1 ASP A 563 -8.264 8.153 -2.089 1.00 0.00 O ATOM 318 OD2 ASP A 563 -10.445 8.380 -2.239 1.00 0.00 O ATOM 0 H ASP A 563 -7.262 6.337 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.405 7.234 0.667 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.688 5.670 -1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.559 6.625 -0.428 1.00 0.00 H new ATOM 323 N TYR A 564 -8.356 3.965 0.426 1.00 0.00 N ATOM 324 CA TYR A 564 -8.555 2.731 1.162 1.00 0.00 C ATOM 325 C TYR A 564 -7.622 2.659 2.366 1.00 0.00 C ATOM 326 O TYR A 564 -7.981 2.113 3.409 1.00 0.00 O ATOM 327 CB TYR A 564 -8.312 1.535 0.244 1.00 0.00 C ATOM 328 CG TYR A 564 -9.131 1.569 -1.027 1.00 0.00 C ATOM 329 CD1 TYR A 564 -10.519 1.609 -0.981 1.00 0.00 C ATOM 330 CD2 TYR A 564 -8.516 1.559 -2.271 1.00 0.00 C ATOM 331 CE1 TYR A 564 -11.270 1.639 -2.140 1.00 0.00 C ATOM 332 CE2 TYR A 564 -9.260 1.589 -3.435 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.637 1.629 -3.364 1.00 0.00 C ATOM 334 OH TYR A 564 -11.382 1.658 -4.520 1.00 0.00 O ATOM 0 H TYR A 564 -7.892 3.848 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.583 2.708 1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.254 1.497 -0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.539 0.618 0.788 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -11.019 1.617 -0.024 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -7.438 1.527 -2.330 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -12.348 1.670 -2.087 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -8.766 1.581 -4.395 1.00 0.00 H new ATOM 0 HH TYR A 564 -10.783 1.647 -5.296 1.00 0.00 H new ATOM 344 N PHE A 565 -6.421 3.213 2.216 1.00 0.00 N ATOM 345 CA PHE A 565 -5.441 3.207 3.297 1.00 0.00 C ATOM 346 C PHE A 565 -5.808 4.229 4.367 1.00 0.00 C ATOM 347 O PHE A 565 -5.829 3.918 5.558 1.00 0.00 O ATOM 348 CB PHE A 565 -4.046 3.512 2.744 1.00 0.00 C ATOM 349 CG PHE A 565 -3.455 2.385 1.947 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.188 1.164 2.542 1.00 0.00 C ATOM 351 CD2 PHE A 565 -3.163 2.548 0.603 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.643 0.125 1.812 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.617 1.514 -0.133 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.356 0.301 0.472 1.00 0.00 C ATOM 0 H PHE A 565 -6.105 3.669 1.360 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.439 2.216 3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -4.100 4.401 2.116 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.379 3.748 3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.408 1.022 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.365 3.495 0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.442 -0.823 2.288 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.395 1.655 -1.180 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.928 -0.509 -0.101 1.00 0.00 H new ATOM 364 N THR A 566 -6.104 5.448 3.932 1.00 0.00 N ATOM 365 CA THR A 566 -6.474 6.520 4.849 1.00 0.00 C ATOM 366 C THR A 566 -7.734 6.158 5.626 1.00 0.00 C ATOM 367 O THR A 566 -7.824 6.397 6.830 1.00 0.00 O ATOM 368 CB THR A 566 -6.690 7.824 4.081 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.515 7.610 2.950 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.401 8.453 3.598 1.00 0.00 C ATOM 0 H THR A 566 -6.095 5.719 2.949 1.00 0.00 H new ATOM 0 HA THR A 566 -5.658 6.657 5.559 1.00 0.00 H new ATOM 0 HB THR A 566 -7.163 8.503 4.791 1.00 0.00 H new ATOM 0 HG1 THR A 566 -7.014 7.116 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.625 9.375 3.061 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.763 8.677 4.453 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.886 7.761 2.932 1.00 0.00 H new ATOM 378 N THR A 567 -8.706 5.579 4.928 1.00 0.00 N ATOM 379 CA THR A 567 -9.962 5.182 5.550 1.00 0.00 C ATOM 380 C THR A 567 -9.728 4.202 6.698 1.00 0.00 C ATOM 381 O THR A 567 -10.592 4.025 7.557 1.00 0.00 O ATOM 382 CB THR A 567 -10.891 4.551 4.512 1.00 0.00 C ATOM 383 OG1 THR A 567 -10.178 3.650 3.683 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.562 5.567 3.614 1.00 0.00 C ATOM 0 H THR A 567 -8.647 5.375 3.930 1.00 0.00 H new ATOM 0 HA THR A 567 -10.430 6.079 5.956 1.00 0.00 H new ATOM 0 HB THR A 567 -11.659 4.035 5.088 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.698 4.152 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.207 5.053 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.160 6.248 4.219 1.00 0.00 H new ATOM 0 HG23 THR A 567 -10.803 6.133 3.074 1.00 0.00 H new ATOM 392 N GLN A 568 -8.561 3.561 6.709 1.00 0.00 N ATOM 393 CA GLN A 568 -8.233 2.600 7.756 1.00 0.00 C ATOM 394 C GLN A 568 -7.216 3.173 8.743 1.00 0.00 C ATOM 395 O GLN A 568 -7.005 2.618 9.821 1.00 0.00 O ATOM 396 CB GLN A 568 -7.682 1.320 7.129 1.00 0.00 C ATOM 397 CG GLN A 568 -7.492 0.185 8.122 1.00 0.00 C ATOM 398 CD GLN A 568 -8.564 -0.881 8.001 1.00 0.00 C ATOM 399 OE1 GLN A 568 -8.307 -1.986 7.523 1.00 0.00 O ATOM 400 NE2 GLN A 568 -9.776 -0.554 8.435 1.00 0.00 N ATOM 0 H GLN A 568 -7.831 3.690 6.008 1.00 0.00 H new ATOM 0 HA GLN A 568 -9.147 2.376 8.306 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -8.359 0.992 6.341 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -6.725 1.541 6.656 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -6.514 -0.269 7.966 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -7.498 0.588 9.135 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -9.945 0.373 8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -10.537 -1.230 8.379 1.00 0.00 H new ATOM 409 N GLY A 569 -6.590 4.286 8.373 1.00 0.00 N ATOM 410 CA GLY A 569 -5.609 4.908 9.245 1.00 0.00 C ATOM 411 C GLY A 569 -4.183 4.655 8.794 1.00 0.00 C ATOM 412 O GLY A 569 -3.261 4.638 9.608 1.00 0.00 O ATOM 0 H GLY A 569 -6.744 4.768 7.487 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.790 5.982 9.281 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.738 4.529 10.259 1.00 0.00 H new ATOM 416 N LEU A 570 -4.003 4.460 7.493 1.00 0.00 N ATOM 417 CA LEU A 570 -2.682 4.208 6.929 1.00 0.00 C ATOM 418 C LEU A 570 -2.317 5.288 5.914 1.00 0.00 C ATOM 419 O LEU A 570 -2.974 5.431 4.884 1.00 0.00 O ATOM 420 CB LEU A 570 -2.646 2.828 6.267 1.00 0.00 C ATOM 421 CG LEU A 570 -3.012 1.660 7.189 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.310 1.011 6.740 1.00 0.00 C ATOM 423 CD2 LEU A 570 -1.890 0.631 7.226 1.00 0.00 C ATOM 0 H LEU A 570 -4.758 4.472 6.807 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.951 4.232 7.737 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -3.330 2.830 5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.646 2.658 5.869 1.00 0.00 H new ATOM 0 HG LEU A 570 -3.152 2.053 8.196 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.553 0.184 7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -5.113 1.747 6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -4.196 0.636 5.723 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -2.171 -0.190 7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.717 0.245 6.221 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -0.978 1.100 7.597 1.00 0.00 H new ATOM 435 N THR A 571 -1.275 6.057 6.217 1.00 0.00 N ATOM 436 CA THR A 571 -0.839 7.132 5.330 1.00 0.00 C ATOM 437 C THR A 571 0.613 6.950 4.888 1.00 0.00 C ATOM 438 O THR A 571 1.024 7.484 3.858 1.00 0.00 O ATOM 439 CB THR A 571 -1.002 8.485 6.023 1.00 0.00 C ATOM 440 OG1 THR A 571 -0.169 8.568 7.165 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.422 8.761 6.469 1.00 0.00 C ATOM 0 H THR A 571 -0.719 5.957 7.066 1.00 0.00 H new ATOM 0 HA THR A 571 -1.467 7.098 4.440 1.00 0.00 H new ATOM 0 HB THR A 571 -0.722 9.228 5.276 1.00 0.00 H new ATOM 0 HG1 THR A 571 -0.287 9.442 7.593 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.468 9.737 6.953 1.00 0.00 H new ATOM 0 HG22 THR A 571 -3.083 8.754 5.603 1.00 0.00 H new ATOM 0 HG23 THR A 571 -2.738 7.991 7.173 1.00 0.00 H new ATOM 449 N THR A 572 1.388 6.203 5.668 1.00 0.00 N ATOM 450 CA THR A 572 2.794 5.969 5.344 1.00 0.00 C ATOM 451 C THR A 572 3.018 4.540 4.864 1.00 0.00 C ATOM 452 O THR A 572 2.349 3.610 5.316 1.00 0.00 O ATOM 453 CB THR A 572 3.679 6.240 6.564 1.00 0.00 C ATOM 454 OG1 THR A 572 3.752 5.092 7.397 1.00 0.00 O ATOM 455 CG2 THR A 572 3.201 7.396 7.416 1.00 0.00 C ATOM 0 H THR A 572 1.070 5.751 6.525 1.00 0.00 H new ATOM 0 HA THR A 572 3.065 6.655 4.541 1.00 0.00 H new ATOM 0 HB THR A 572 4.656 6.497 6.155 1.00 0.00 H new ATOM 0 HG1 THR A 572 4.323 5.284 8.170 1.00 0.00 H new ATOM 0 HG21 THR A 572 3.876 7.529 8.261 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.185 8.307 6.818 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.197 7.186 7.784 1.00 0.00 H new ATOM 463 N ILE A 573 3.977 4.369 3.960 1.00 0.00 N ATOM 464 CA ILE A 573 4.301 3.048 3.442 1.00 0.00 C ATOM 465 C ILE A 573 4.864 2.178 4.558 1.00 0.00 C ATOM 466 O ILE A 573 4.553 0.992 4.659 1.00 0.00 O ATOM 467 CB ILE A 573 5.317 3.125 2.279 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.251 1.858 1.427 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.733 3.343 2.801 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.284 1.823 0.320 1.00 0.00 C ATOM 0 H ILE A 573 4.540 5.126 3.573 1.00 0.00 H new ATOM 0 HA ILE A 573 3.382 2.607 3.057 1.00 0.00 H new ATOM 0 HB ILE A 573 5.052 3.979 1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.389 0.989 2.070 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.256 1.775 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.427 3.393 1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.774 4.277 3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.012 2.515 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.181 0.897 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.133 2.673 -0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.283 1.874 0.753 1.00 0.00 H new ATOM 482 N TYR A 574 5.696 2.791 5.397 1.00 0.00 N ATOM 483 CA TYR A 574 6.309 2.090 6.518 1.00 0.00 C ATOM 484 C TYR A 574 5.246 1.425 7.385 1.00 0.00 C ATOM 485 O TYR A 574 5.440 0.317 7.883 1.00 0.00 O ATOM 486 CB TYR A 574 7.138 3.060 7.363 1.00 0.00 C ATOM 487 CG TYR A 574 8.469 3.419 6.744 1.00 0.00 C ATOM 488 CD1 TYR A 574 8.829 4.746 6.547 1.00 0.00 C ATOM 489 CD2 TYR A 574 9.366 2.431 6.357 1.00 0.00 C ATOM 490 CE1 TYR A 574 10.046 5.079 5.982 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.584 2.755 5.791 1.00 0.00 C ATOM 492 CZ TYR A 574 10.919 4.080 5.606 1.00 0.00 C ATOM 493 OH TYR A 574 12.132 4.407 5.044 1.00 0.00 O ATOM 0 H TYR A 574 5.960 3.773 5.320 1.00 0.00 H new ATOM 0 HA TYR A 574 6.965 1.317 6.118 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.563 3.972 7.522 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.311 2.617 8.344 1.00 0.00 H new ATOM 0 HD1 TYR A 574 8.147 5.530 6.840 1.00 0.00 H new ATOM 0 HD2 TYR A 574 9.107 1.392 6.501 1.00 0.00 H new ATOM 0 HE1 TYR A 574 10.311 6.116 5.836 1.00 0.00 H new ATOM 0 HE2 TYR A 574 11.270 1.975 5.495 1.00 0.00 H new ATOM 0 HH TYR A 574 12.628 3.588 4.837 1.00 0.00 H new ATOM 503 N GLN A 575 4.121 2.110 7.556 1.00 0.00 N ATOM 504 CA GLN A 575 3.022 1.584 8.358 1.00 0.00 C ATOM 505 C GLN A 575 2.545 0.237 7.817 1.00 0.00 C ATOM 506 O GLN A 575 1.956 -0.561 8.546 1.00 0.00 O ATOM 507 CB GLN A 575 1.859 2.581 8.384 1.00 0.00 C ATOM 508 CG GLN A 575 1.563 3.133 9.768 1.00 0.00 C ATOM 509 CD GLN A 575 0.574 2.278 10.537 1.00 0.00 C ATOM 510 OE1 GLN A 575 -0.591 2.641 10.691 1.00 0.00 O ATOM 511 NE2 GLN A 575 1.038 1.133 11.025 1.00 0.00 N ATOM 0 H GLN A 575 3.946 3.030 7.151 1.00 0.00 H new ATOM 0 HA GLN A 575 3.386 1.435 9.374 1.00 0.00 H new ATOM 0 HB2 GLN A 575 2.086 3.409 7.712 1.00 0.00 H new ATOM 0 HB3 GLN A 575 0.964 2.093 7.997 1.00 0.00 H new ATOM 0 HG2 GLN A 575 2.492 3.205 10.333 1.00 0.00 H new ATOM 0 HG3 GLN A 575 1.168 4.145 9.675 1.00 0.00 H new ATOM 0 HE21 GLN A 575 2.012 0.871 10.873 1.00 0.00 H new ATOM 0 HE22 GLN A 575 0.420 0.515 11.551 1.00 0.00 H new ATOM 520 N ILE A 576 2.806 -0.011 6.535 1.00 0.00 N ATOM 521 CA ILE A 576 2.405 -1.262 5.900 1.00 0.00 C ATOM 522 C ILE A 576 3.610 -2.019 5.343 1.00 0.00 C ATOM 523 O ILE A 576 3.459 -2.936 4.537 1.00 0.00 O ATOM 524 CB ILE A 576 1.391 -1.019 4.764 1.00 0.00 C ATOM 525 CG1 ILE A 576 2.026 -0.205 3.636 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.157 -0.311 5.298 1.00 0.00 C ATOM 527 CD1 ILE A 576 1.093 0.028 2.468 1.00 0.00 C ATOM 0 H ILE A 576 3.293 0.638 5.917 1.00 0.00 H new ATOM 0 HA ILE A 576 1.933 -1.866 6.675 1.00 0.00 H new ATOM 0 HB ILE A 576 1.091 -1.986 4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.351 0.758 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 576 2.918 -0.722 3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.549 -0.147 4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.312 -0.926 6.066 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.445 0.648 5.727 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.606 0.611 1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.788 -0.931 2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.212 0.572 2.809 1.00 0.00 H new ATOM 539 N GLU A 577 4.808 -1.628 5.773 1.00 0.00 N ATOM 540 CA GLU A 577 6.037 -2.270 5.313 1.00 0.00 C ATOM 541 C GLU A 577 5.951 -3.791 5.435 1.00 0.00 C ATOM 542 O GLU A 577 6.607 -4.520 4.691 1.00 0.00 O ATOM 543 CB GLU A 577 7.234 -1.751 6.111 1.00 0.00 C ATOM 544 CG GLU A 577 8.576 -2.217 5.570 1.00 0.00 C ATOM 545 CD GLU A 577 9.699 -2.046 6.574 1.00 0.00 C ATOM 546 OE1 GLU A 577 9.927 -2.978 7.374 1.00 0.00 O ATOM 547 OE2 GLU A 577 10.351 -0.981 6.560 1.00 0.00 O ATOM 0 H GLU A 577 4.953 -0.870 6.439 1.00 0.00 H new ATOM 0 HA GLU A 577 6.169 -2.021 4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.212 -0.661 6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 577 7.137 -2.075 7.147 1.00 0.00 H new ATOM 0 HG2 GLU A 577 8.504 -3.267 5.285 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.814 -1.657 4.666 1.00 0.00 H new ATOM 554 N HIS A 578 5.142 -4.265 6.378 1.00 0.00 N ATOM 555 CA HIS A 578 4.976 -5.698 6.593 1.00 0.00 C ATOM 556 C HIS A 578 3.522 -6.118 6.408 1.00 0.00 C ATOM 557 O HIS A 578 3.056 -7.071 7.034 1.00 0.00 O ATOM 558 CB HIS A 578 5.452 -6.082 7.995 1.00 0.00 C ATOM 559 CG HIS A 578 6.942 -6.118 8.135 1.00 0.00 C ATOM 560 ND1 HIS A 578 7.681 -7.277 8.028 1.00 0.00 N ATOM 561 CD2 HIS A 578 7.834 -5.126 8.374 1.00 0.00 C ATOM 562 CE1 HIS A 578 8.962 -6.998 8.197 1.00 0.00 C ATOM 563 NE2 HIS A 578 9.081 -5.700 8.407 1.00 0.00 N ATOM 0 H HIS A 578 4.592 -3.678 7.005 1.00 0.00 H new ATOM 0 HA HIS A 578 5.581 -6.220 5.852 1.00 0.00 H new ATOM 0 HB2 HIS A 578 5.045 -5.372 8.715 1.00 0.00 H new ATOM 0 HB3 HIS A 578 5.048 -7.061 8.251 1.00 0.00 H new ATOM 0 HD2 HIS A 578 7.606 -4.079 8.513 1.00 0.00 H new ATOM 0 HE1 HIS A 578 9.773 -7.711 8.168 1.00 0.00 H new ATOM 0 HE2 HIS A 578 9.958 -5.204 8.568 1.00 0.00 H new ATOM 572 N TYR A 579 2.806 -5.401 5.548 1.00 0.00 N ATOM 573 CA TYR A 579 1.403 -5.700 5.285 1.00 0.00 C ATOM 574 C TYR A 579 1.228 -6.936 4.416 1.00 0.00 C ATOM 575 O TYR A 579 1.994 -7.178 3.483 1.00 0.00 O ATOM 576 CB TYR A 579 0.712 -4.508 4.625 1.00 0.00 C ATOM 577 CG TYR A 579 -0.219 -3.766 5.552 1.00 0.00 C ATOM 578 CD1 TYR A 579 0.110 -3.563 6.886 1.00 0.00 C ATOM 579 CD2 TYR A 579 -1.438 -3.287 5.095 1.00 0.00 C ATOM 580 CE1 TYR A 579 -0.753 -2.902 7.739 1.00 0.00 C ATOM 581 CE2 TYR A 579 -2.304 -2.622 5.938 1.00 0.00 C ATOM 582 CZ TYR A 579 -1.958 -2.434 7.261 1.00 0.00 C ATOM 583 OH TYR A 579 -2.823 -1.778 8.107 1.00 0.00 O ATOM 0 H TYR A 579 3.174 -4.609 5.021 1.00 0.00 H new ATOM 0 HA TYR A 579 0.940 -5.903 6.251 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.470 -3.818 4.254 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.149 -4.857 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 579 1.055 -3.927 7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -1.714 -3.437 4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -0.485 -2.753 8.774 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -3.247 -2.251 5.565 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.371 -1.590 8.956 1.00 0.00 H new ATOM 593 N SER A 580 0.190 -7.701 4.729 1.00 0.00 N ATOM 594 CA SER A 580 -0.138 -8.909 3.988 1.00 0.00 C ATOM 595 C SER A 580 -1.273 -8.631 3.013 1.00 0.00 C ATOM 596 O SER A 580 -1.941 -7.601 3.109 1.00 0.00 O ATOM 597 CB SER A 580 -0.559 -10.017 4.952 1.00 0.00 C ATOM 598 OG SER A 580 -1.892 -9.813 5.403 1.00 0.00 O ATOM 0 H SER A 580 -0.446 -7.501 5.501 1.00 0.00 H new ATOM 0 HA SER A 580 0.745 -9.228 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.482 -10.985 4.457 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.119 -10.040 5.805 1.00 0.00 H new ATOM 0 HG SER A 580 -1.892 -9.176 6.148 1.00 0.00 H new ATOM 604 N MET A 581 -1.512 -9.557 2.095 1.00 0.00 N ATOM 605 CA MET A 581 -2.598 -9.397 1.137 1.00 0.00 C ATOM 606 C MET A 581 -3.925 -9.294 1.885 1.00 0.00 C ATOM 607 O MET A 581 -4.862 -8.637 1.430 1.00 0.00 O ATOM 608 CB MET A 581 -2.629 -10.571 0.157 1.00 0.00 C ATOM 609 CG MET A 581 -3.755 -10.483 -0.861 1.00 0.00 C ATOM 610 SD MET A 581 -3.452 -11.499 -2.320 1.00 0.00 S ATOM 611 CE MET A 581 -3.084 -10.239 -3.538 1.00 0.00 C ATOM 0 H MET A 581 -0.975 -10.418 1.993 1.00 0.00 H new ATOM 0 HA MET A 581 -2.436 -8.483 0.565 1.00 0.00 H new ATOM 0 HB2 MET A 581 -1.676 -10.619 -0.370 1.00 0.00 H new ATOM 0 HB3 MET A 581 -2.729 -11.500 0.718 1.00 0.00 H new ATOM 0 HG2 MET A 581 -4.688 -10.795 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 581 -3.884 -9.445 -1.166 1.00 0.00 H new ATOM 0 HE1 MET A 581 -2.621 -10.700 -4.410 1.00 0.00 H new ATOM 0 HE2 MET A 581 -4.007 -9.742 -3.838 1.00 0.00 H new ATOM 0 HE3 MET A 581 -2.400 -9.507 -3.109 1.00 0.00 H new ATOM 621 N ASP A 582 -3.982 -9.939 3.050 1.00 0.00 N ATOM 622 CA ASP A 582 -5.176 -9.916 3.884 1.00 0.00 C ATOM 623 C ASP A 582 -5.403 -8.518 4.444 1.00 0.00 C ATOM 624 O ASP A 582 -6.489 -7.954 4.309 1.00 0.00 O ATOM 625 CB ASP A 582 -5.050 -10.925 5.026 1.00 0.00 C ATOM 626 CG ASP A 582 -5.277 -12.352 4.564 1.00 0.00 C ATOM 627 OD1 ASP A 582 -6.096 -13.055 5.193 1.00 0.00 O ATOM 628 OD2 ASP A 582 -4.638 -12.765 3.573 1.00 0.00 O ATOM 0 H ASP A 582 -3.211 -10.484 3.436 1.00 0.00 H new ATOM 0 HA ASP A 582 -6.032 -10.191 3.268 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -4.059 -10.844 5.472 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -5.771 -10.679 5.806 1.00 0.00 H new ATOM 633 N ASP A 583 -4.368 -7.953 5.067 1.00 0.00 N ATOM 634 CA ASP A 583 -4.467 -6.609 5.633 1.00 0.00 C ATOM 635 C ASP A 583 -4.830 -5.606 4.547 1.00 0.00 C ATOM 636 O ASP A 583 -5.737 -4.790 4.714 1.00 0.00 O ATOM 637 CB ASP A 583 -3.146 -6.197 6.290 1.00 0.00 C ATOM 638 CG ASP A 583 -2.686 -7.192 7.338 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.428 -7.407 8.318 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.583 -7.755 7.176 1.00 0.00 O ATOM 0 H ASP A 583 -3.460 -8.401 5.191 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.249 -6.618 6.392 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.377 -6.099 5.524 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.263 -5.216 6.751 1.00 0.00 H new ATOM 645 N LEU A 584 -4.113 -5.682 3.432 1.00 0.00 N ATOM 646 CA LEU A 584 -4.340 -4.790 2.303 1.00 0.00 C ATOM 647 C LEU A 584 -5.784 -4.917 1.809 1.00 0.00 C ATOM 648 O LEU A 584 -6.421 -3.930 1.409 1.00 0.00 O ATOM 649 CB LEU A 584 -3.348 -5.124 1.183 1.00 0.00 C ATOM 650 CG LEU A 584 -2.656 -3.915 0.554 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.760 -4.342 -0.600 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.690 -2.905 0.096 1.00 0.00 C ATOM 0 H LEU A 584 -3.364 -6.358 3.286 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.182 -3.758 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.586 -5.794 1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.876 -5.670 0.401 1.00 0.00 H new ATOM 0 HG LEU A 584 -2.023 -3.445 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.279 -3.464 -1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.998 -5.030 -0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.360 -4.838 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.188 -2.047 -0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.347 -3.366 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.280 -2.575 0.951 1.00 0.00 H new ATOM 664 N ALA A 585 -6.304 -6.140 1.860 1.00 0.00 N ATOM 665 CA ALA A 585 -7.674 -6.402 1.448 1.00 0.00 C ATOM 666 C ALA A 585 -8.644 -5.902 2.511 1.00 0.00 C ATOM 667 O ALA A 585 -9.754 -5.468 2.204 1.00 0.00 O ATOM 668 CB ALA A 585 -7.878 -7.889 1.194 1.00 0.00 C ATOM 0 H ALA A 585 -5.795 -6.963 2.183 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.869 -5.867 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.908 -8.068 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.202 -8.220 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.670 -8.446 2.108 1.00 0.00 H new ATOM 674 N SER A 586 -8.206 -5.957 3.768 1.00 0.00 N ATOM 675 CA SER A 586 -9.022 -5.502 4.887 1.00 0.00 C ATOM 676 C SER A 586 -9.295 -4.010 4.766 1.00 0.00 C ATOM 677 O SER A 586 -10.397 -3.543 5.051 1.00 0.00 O ATOM 678 CB SER A 586 -8.325 -5.802 6.214 1.00 0.00 C ATOM 679 OG SER A 586 -9.205 -5.609 7.308 1.00 0.00 O ATOM 0 H SER A 586 -7.288 -6.313 4.035 1.00 0.00 H new ATOM 0 HA SER A 586 -9.971 -6.038 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 586 -7.961 -6.829 6.213 1.00 0.00 H new ATOM 0 HB3 SER A 586 -7.454 -5.156 6.325 1.00 0.00 H new ATOM 0 HG SER A 586 -8.736 -5.809 8.145 1.00 0.00 H new ATOM 685 N LEU A 587 -8.285 -3.268 4.321 1.00 0.00 N ATOM 686 CA LEU A 587 -8.426 -1.824 4.140 1.00 0.00 C ATOM 687 C LEU A 587 -9.422 -1.530 3.022 1.00 0.00 C ATOM 688 O LEU A 587 -9.907 -0.406 2.895 1.00 0.00 O ATOM 689 CB LEU A 587 -7.081 -1.157 3.819 1.00 0.00 C ATOM 690 CG LEU A 587 -5.828 -1.944 4.209 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.580 -1.174 3.813 1.00 0.00 C ATOM 692 CD2 LEU A 587 -5.825 -2.241 5.702 1.00 0.00 C ATOM 0 H LEU A 587 -7.366 -3.638 4.080 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.793 -1.410 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -7.043 -0.961 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -7.049 -0.190 4.322 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.833 -2.894 3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.695 -1.745 4.096 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.579 -1.013 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.569 -0.211 4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -4.926 -2.801 5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -5.841 -1.304 6.259 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.706 -2.830 5.957 1.00 0.00 H new ATOM 704 N LYS A 588 -9.724 -2.561 2.221 1.00 0.00 N ATOM 705 CA LYS A 588 -10.668 -2.460 1.108 1.00 0.00 C ATOM 706 C LYS A 588 -9.960 -2.277 -0.232 1.00 0.00 C ATOM 707 O LYS A 588 -10.585 -1.856 -1.206 1.00 0.00 O ATOM 708 CB LYS A 588 -11.666 -1.323 1.328 1.00 0.00 C ATOM 709 CG LYS A 588 -12.963 -1.491 0.553 1.00 0.00 C ATOM 710 CD LYS A 588 -14.112 -0.753 1.223 1.00 0.00 C ATOM 711 CE LYS A 588 -15.438 -1.056 0.546 1.00 0.00 C ATOM 712 NZ LYS A 588 -16.597 -0.669 1.396 1.00 0.00 N ATOM 0 H LYS A 588 -9.317 -3.490 2.330 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.211 -3.405 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -11.895 -1.253 2.391 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.200 -0.381 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -12.832 -1.118 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.206 -2.551 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -14.165 -1.038 2.274 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -13.924 0.320 1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -15.491 -0.524 -0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -15.494 -2.120 0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -17.482 -0.892 0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -16.562 -1.196 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -16.558 0.352 1.593 1.00 0.00 H new ATOM 726 N ILE A 589 -8.667 -2.603 -0.302 1.00 0.00 N ATOM 727 CA ILE A 589 -7.945 -2.467 -1.560 1.00 0.00 C ATOM 728 C ILE A 589 -8.198 -3.685 -2.453 1.00 0.00 C ATOM 729 O ILE A 589 -7.955 -4.822 -2.050 1.00 0.00 O ATOM 730 CB ILE A 589 -6.431 -2.272 -1.333 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.170 -0.862 -0.803 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.650 -2.509 -2.622 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.809 -0.821 0.663 1.00 0.00 C ATOM 0 H ILE A 589 -8.113 -2.954 0.479 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.320 -1.574 -2.061 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.091 -3.002 -0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.363 -0.410 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.058 -0.252 -0.966 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.586 -2.365 -2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.823 -3.527 -2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -5.983 -1.804 -3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.638 0.212 0.967 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.625 -1.242 1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.903 -1.403 0.831 1.00 0.00 H new ATOM 745 N PRO A 590 -8.709 -3.458 -3.677 1.00 0.00 N ATOM 746 CA PRO A 590 -9.015 -4.537 -4.626 1.00 0.00 C ATOM 747 C PRO A 590 -7.825 -5.457 -4.880 1.00 0.00 C ATOM 748 O PRO A 590 -6.681 -5.101 -4.601 1.00 0.00 O ATOM 749 CB PRO A 590 -9.402 -3.788 -5.903 1.00 0.00 C ATOM 750 CG PRO A 590 -9.890 -2.465 -5.425 1.00 0.00 C ATOM 751 CD PRO A 590 -9.042 -2.132 -4.230 1.00 0.00 C ATOM 0 HA PRO A 590 -9.796 -5.197 -4.249 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.549 -3.678 -6.573 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -10.176 -4.320 -6.457 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -9.790 -1.706 -6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -10.946 -2.510 -5.157 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -8.148 -1.577 -4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.584 -1.519 -3.509 1.00 0.00 H new ATOM 759 N GLU A 591 -8.111 -6.644 -5.407 1.00 0.00 N ATOM 760 CA GLU A 591 -7.073 -7.627 -5.698 1.00 0.00 C ATOM 761 C GLU A 591 -6.156 -7.147 -6.818 1.00 0.00 C ATOM 762 O GLU A 591 -4.943 -7.347 -6.770 1.00 0.00 O ATOM 763 CB GLU A 591 -7.707 -8.964 -6.084 1.00 0.00 C ATOM 764 CG GLU A 591 -8.467 -9.627 -4.948 1.00 0.00 C ATOM 765 CD GLU A 591 -9.049 -10.970 -5.341 1.00 0.00 C ATOM 766 OE1 GLU A 591 -10.282 -11.053 -5.523 1.00 0.00 O ATOM 767 OE2 GLU A 591 -8.271 -11.940 -5.468 1.00 0.00 O ATOM 0 H GLU A 591 -9.056 -6.949 -5.642 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.473 -7.758 -4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.387 -8.806 -6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -6.926 -9.640 -6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -7.798 -9.760 -4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -9.272 -8.968 -4.621 1.00 0.00 H new ATOM 774 N GLN A 592 -6.746 -6.518 -7.829 1.00 0.00 N ATOM 775 CA GLN A 592 -5.984 -6.016 -8.968 1.00 0.00 C ATOM 776 C GLN A 592 -5.012 -4.914 -8.551 1.00 0.00 C ATOM 777 O GLN A 592 -4.101 -4.566 -9.303 1.00 0.00 O ATOM 778 CB GLN A 592 -6.933 -5.489 -10.045 1.00 0.00 C ATOM 779 CG GLN A 592 -6.253 -5.224 -11.378 1.00 0.00 C ATOM 780 CD GLN A 592 -7.128 -4.436 -12.332 1.00 0.00 C ATOM 781 OE1 GLN A 592 -7.423 -4.888 -13.439 1.00 0.00 O ATOM 782 NE2 GLN A 592 -7.545 -3.248 -11.909 1.00 0.00 N ATOM 0 H GLN A 592 -7.749 -6.343 -7.883 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.402 -6.846 -9.369 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -7.737 -6.210 -10.194 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -7.394 -4.566 -9.692 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -5.325 -4.678 -11.206 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -5.983 -6.174 -11.839 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -7.276 -2.913 -10.984 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -8.134 -2.671 -12.509 1.00 0.00 H new ATOM 791 N PHE A 593 -5.209 -4.360 -7.357 1.00 0.00 N ATOM 792 CA PHE A 593 -4.346 -3.293 -6.862 1.00 0.00 C ATOM 793 C PHE A 593 -3.530 -3.750 -5.656 1.00 0.00 C ATOM 794 O PHE A 593 -2.354 -3.410 -5.529 1.00 0.00 O ATOM 795 CB PHE A 593 -5.182 -2.068 -6.490 1.00 0.00 C ATOM 796 CG PHE A 593 -5.964 -1.504 -7.641 1.00 0.00 C ATOM 797 CD1 PHE A 593 -7.347 -1.439 -7.589 1.00 0.00 C ATOM 798 CD2 PHE A 593 -5.317 -1.037 -8.774 1.00 0.00 C ATOM 799 CE1 PHE A 593 -8.071 -0.922 -8.646 1.00 0.00 C ATOM 800 CE2 PHE A 593 -6.036 -0.517 -9.834 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.414 -0.459 -9.770 1.00 0.00 C ATOM 0 H PHE A 593 -5.956 -4.632 -6.717 1.00 0.00 H new ATOM 0 HA PHE A 593 -3.652 -3.029 -7.660 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -5.872 -2.338 -5.690 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.523 -1.295 -6.095 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -7.865 -1.797 -6.712 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -4.239 -1.080 -8.829 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -9.149 -0.880 -8.594 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -5.520 -0.156 -10.712 1.00 0.00 H new ATOM 0 HZ PHE A 593 -7.977 -0.053 -10.597 1.00 0.00 H new ATOM 811 N ARG A 594 -4.159 -4.515 -4.769 1.00 0.00 N ATOM 812 CA ARG A 594 -3.483 -5.005 -3.572 1.00 0.00 C ATOM 813 C ARG A 594 -2.228 -5.796 -3.933 1.00 0.00 C ATOM 814 O ARG A 594 -1.225 -5.742 -3.225 1.00 0.00 O ATOM 815 CB ARG A 594 -4.433 -5.866 -2.729 1.00 0.00 C ATOM 816 CG ARG A 594 -4.510 -7.321 -3.169 1.00 0.00 C ATOM 817 CD ARG A 594 -5.556 -8.091 -2.375 1.00 0.00 C ATOM 818 NE ARG A 594 -6.892 -7.520 -2.522 1.00 0.00 N ATOM 819 CZ ARG A 594 -8.013 -8.168 -2.215 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.963 -9.409 -1.745 1.00 0.00 N ATOM 821 NH2 ARG A 594 -9.188 -7.575 -2.378 1.00 0.00 N ATOM 0 H ARG A 594 -5.132 -4.808 -4.856 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.180 -4.140 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -4.112 -5.829 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.432 -5.432 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -4.751 -7.368 -4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -3.536 -7.793 -3.042 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -5.568 -9.130 -2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -5.279 -8.095 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 594 -6.971 -6.569 -2.881 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -7.062 -9.870 -1.618 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.825 -9.901 -1.511 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -9.233 -6.622 -2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -10.047 -8.072 -2.143 1.00 0.00 H new ATOM 835 N HIS A 595 -2.292 -6.531 -5.040 1.00 0.00 N ATOM 836 CA HIS A 595 -1.158 -7.331 -5.487 1.00 0.00 C ATOM 837 C HIS A 595 0.011 -6.439 -5.890 1.00 0.00 C ATOM 838 O HIS A 595 1.141 -6.642 -5.445 1.00 0.00 O ATOM 839 CB HIS A 595 -1.565 -8.223 -6.661 1.00 0.00 C ATOM 840 CG HIS A 595 -0.863 -9.544 -6.677 1.00 0.00 C ATOM 841 ND1 HIS A 595 -0.558 -10.397 -5.671 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.385 -10.130 -7.831 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 0.092 -11.471 -6.230 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 0.182 -11.286 -7.534 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.114 -6.589 -5.641 1.00 0.00 H new ATOM 0 HA HIS A 595 -0.841 -7.962 -4.656 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.641 -8.393 -6.622 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -1.358 -7.699 -7.594 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.462 -9.709 -8.823 1.00 0.00 H new ATOM 0 HE1 HIS A 595 0.468 -12.327 -5.690 1.00 0.00 H new ATOM 0 HE2 HIS A 595 0.615 -11.926 -8.199 1.00 0.00 H new ATOM 853 N ALA A 596 -0.267 -5.444 -6.728 1.00 0.00 N ATOM 854 CA ALA A 596 0.766 -4.520 -7.178 1.00 0.00 C ATOM 855 C ALA A 596 1.342 -3.747 -6.001 1.00 0.00 C ATOM 856 O ALA A 596 2.557 -3.692 -5.808 1.00 0.00 O ATOM 857 CB ALA A 596 0.204 -3.563 -8.220 1.00 0.00 C ATOM 0 H ALA A 596 -1.196 -5.258 -7.107 1.00 0.00 H new ATOM 0 HA ALA A 596 1.570 -5.097 -7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 596 0.988 -2.879 -8.546 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.162 -4.131 -9.076 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.617 -2.993 -7.785 1.00 0.00 H new ATOM 863 N ILE A 597 0.453 -3.163 -5.207 1.00 0.00 N ATOM 864 CA ILE A 597 0.861 -2.403 -4.035 1.00 0.00 C ATOM 865 C ILE A 597 1.643 -3.291 -3.074 1.00 0.00 C ATOM 866 O ILE A 597 2.709 -2.912 -2.589 1.00 0.00 O ATOM 867 CB ILE A 597 -0.356 -1.798 -3.303 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.196 -0.961 -4.271 1.00 0.00 C ATOM 869 CG2 ILE A 597 0.095 -0.949 -2.124 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.600 -0.693 -3.775 1.00 0.00 C ATOM 0 H ILE A 597 -0.556 -3.202 -5.355 1.00 0.00 H new ATOM 0 HA ILE A 597 1.497 -1.587 -4.378 1.00 0.00 H new ATOM 0 HB ILE A 597 -0.970 -2.615 -2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.693 -0.010 -4.447 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.250 -1.475 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.777 -0.532 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.656 -1.568 -1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.730 -0.138 -2.481 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -3.138 -0.095 -4.511 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.120 -1.639 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.555 -0.151 -2.830 1.00 0.00 H new ATOM 882 N TRP A 598 1.112 -4.484 -2.815 1.00 0.00 N ATOM 883 CA TRP A 598 1.766 -5.436 -1.924 1.00 0.00 C ATOM 884 C TRP A 598 3.188 -5.713 -2.394 1.00 0.00 C ATOM 885 O TRP A 598 4.125 -5.739 -1.595 1.00 0.00 O ATOM 886 CB TRP A 598 0.976 -6.744 -1.864 1.00 0.00 C ATOM 887 CG TRP A 598 1.552 -7.742 -0.906 1.00 0.00 C ATOM 888 CD1 TRP A 598 1.910 -7.519 0.393 1.00 0.00 C ATOM 889 CD2 TRP A 598 1.838 -9.120 -1.170 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.402 -8.674 0.951 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.368 -9.670 0.012 1.00 0.00 C ATOM 892 CE3 TRP A 598 1.697 -9.942 -2.292 1.00 0.00 C ATOM 893 CZ2 TRP A 598 2.757 -11.005 0.104 1.00 0.00 C ATOM 894 CZ3 TRP A 598 2.083 -11.267 -2.201 1.00 0.00 C ATOM 895 CH2 TRP A 598 2.607 -11.786 -1.010 1.00 0.00 C ATOM 0 H TRP A 598 0.231 -4.813 -3.210 1.00 0.00 H new ATOM 0 HA TRP A 598 1.801 -5.000 -0.926 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.052 -6.526 -1.576 1.00 0.00 H new ATOM 0 HB3 TRP A 598 0.941 -7.185 -2.860 1.00 0.00 H new ATOM 0 HD1 TRP A 598 1.820 -6.573 0.906 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.738 -8.773 1.909 1.00 0.00 H new ATOM 0 HE3 TRP A 598 1.294 -9.549 -3.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 3.162 -11.408 1.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 1.979 -11.911 -3.061 1.00 0.00 H new ATOM 0 HH2 TRP A 598 2.899 -12.825 -0.970 1.00 0.00 H new ATOM 906 N LYS A 599 3.344 -5.911 -3.700 1.00 0.00 N ATOM 907 CA LYS A 599 4.654 -6.173 -4.281 1.00 0.00 C ATOM 908 C LYS A 599 5.601 -5.017 -3.985 1.00 0.00 C ATOM 909 O LYS A 599 6.762 -5.224 -3.635 1.00 0.00 O ATOM 910 CB LYS A 599 4.534 -6.387 -5.793 1.00 0.00 C ATOM 911 CG LYS A 599 5.159 -7.686 -6.275 1.00 0.00 C ATOM 912 CD LYS A 599 5.913 -7.493 -7.580 1.00 0.00 C ATOM 913 CE LYS A 599 6.745 -8.717 -7.929 1.00 0.00 C ATOM 914 NZ LYS A 599 5.893 -9.878 -8.307 1.00 0.00 N ATOM 0 H LYS A 599 2.579 -5.895 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 599 5.058 -7.081 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.480 -6.376 -6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 599 5.008 -5.552 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 599 5.840 -8.067 -5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 599 4.380 -8.437 -6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 599 5.205 -7.292 -8.384 1.00 0.00 H new ATOM 0 HD3 LYS A 599 6.562 -6.621 -7.501 1.00 0.00 H new ATOM 0 HE2 LYS A 599 7.417 -8.476 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 599 7.369 -8.987 -7.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 6.498 -10.692 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 5.269 -10.124 -7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 5.316 -9.630 -9.136 1.00 0.00 H new ATOM 928 N GLY A 600 5.090 -3.797 -4.121 1.00 0.00 N ATOM 929 CA GLY A 600 5.899 -2.623 -3.854 1.00 0.00 C ATOM 930 C GLY A 600 6.397 -2.586 -2.423 1.00 0.00 C ATOM 931 O GLY A 600 7.549 -2.235 -2.167 1.00 0.00 O ATOM 0 H GLY A 600 4.132 -3.601 -4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.751 -2.608 -4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.313 -1.726 -4.057 1.00 0.00 H new ATOM 935 N ILE A 601 5.527 -2.956 -1.487 1.00 0.00 N ATOM 936 CA ILE A 601 5.884 -2.970 -0.072 1.00 0.00 C ATOM 937 C ILE A 601 6.951 -4.023 0.210 1.00 0.00 C ATOM 938 O ILE A 601 7.882 -3.788 0.981 1.00 0.00 O ATOM 939 CB ILE A 601 4.657 -3.250 0.821 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.514 -2.291 0.477 1.00 0.00 C ATOM 941 CG2 ILE A 601 5.029 -3.131 2.291 1.00 0.00 C ATOM 942 CD1 ILE A 601 3.846 -0.838 0.738 1.00 0.00 C ATOM 0 H ILE A 601 4.570 -3.250 -1.683 1.00 0.00 H new ATOM 0 HA ILE A 601 6.275 -1.980 0.165 1.00 0.00 H new ATOM 0 HB ILE A 601 4.320 -4.269 0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.252 -2.413 -0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.633 -2.564 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.152 -3.332 2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.811 -3.853 2.528 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.392 -2.123 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 601 2.991 -0.216 0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.079 -0.702 1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.707 -0.548 0.136 1.00 0.00 H new ATOM 954 N LEU A 602 6.810 -5.184 -0.421 1.00 0.00 N ATOM 955 CA LEU A 602 7.758 -6.276 -0.239 1.00 0.00 C ATOM 956 C LEU A 602 9.122 -5.920 -0.820 1.00 0.00 C ATOM 957 O LEU A 602 10.158 -6.207 -0.220 1.00 0.00 O ATOM 958 CB LEU A 602 7.228 -7.551 -0.899 1.00 0.00 C ATOM 959 CG LEU A 602 6.254 -8.365 -0.047 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.372 -9.234 -0.930 1.00 0.00 C ATOM 961 CD2 LEU A 602 7.012 -9.219 0.958 1.00 0.00 C ATOM 0 H LEU A 602 6.046 -5.393 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 602 7.875 -6.447 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 602 6.732 -7.280 -1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 602 8.075 -8.185 -1.161 1.00 0.00 H new ATOM 0 HG LEU A 602 5.615 -7.674 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.685 -9.807 -0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 602 4.803 -8.601 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 602 5.995 -9.918 -1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 602 6.303 -9.792 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.675 -9.902 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.601 -8.575 1.611 1.00 0.00 H new ATOM 973 N ASP A 603 9.115 -5.294 -1.993 1.00 0.00 N ATOM 974 CA ASP A 603 10.353 -4.899 -2.658 1.00 0.00 C ATOM 975 C ASP A 603 11.183 -3.979 -1.767 1.00 0.00 C ATOM 976 O ASP A 603 12.413 -3.980 -1.835 1.00 0.00 O ATOM 977 CB ASP A 603 10.042 -4.202 -3.984 1.00 0.00 C ATOM 978 CG ASP A 603 10.945 -4.671 -5.109 1.00 0.00 C ATOM 979 OD1 ASP A 603 10.415 -5.090 -6.160 1.00 0.00 O ATOM 980 OD2 ASP A 603 12.181 -4.620 -4.938 1.00 0.00 O ATOM 0 H ASP A 603 8.266 -5.049 -2.503 1.00 0.00 H new ATOM 0 HA ASP A 603 10.934 -5.800 -2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 603 9.003 -4.388 -4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 603 10.151 -3.125 -3.859 1.00 0.00 H new