USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=20 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 168:sc= -4.25 (180deg=-5.31!) USER MOD Set 1.2: A 595 HIS :FLIP no HD1:sc= -0.595 F(o=-7.2,f=-4.8) USER MOD Single : A 547 CYS SG : rot 180:sc= 0 USER MOD Single : A 548 SER OG : rot 180:sc= 0.294 USER MOD Single : A 551 SER OG : rot 180:sc= 0 USER MOD Single : A 558 CYS SG : rot -2:sc= 0.169 USER MOD Single : A 559 SER OG : rot 180:sc= 0 USER MOD Single : A 560 SER OG : rot 180:sc= 0.00553 USER MOD Single : A 561 CYS SG : rot 100:sc= -0.887 USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot 180:sc= -0.099 USER MOD Single : A 567 THR OG1 : rot 24:sc= -0.309 USER MOD Single : A 568 GLN : amide:sc= -0.312 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= 0.216 USER MOD Single : A 574 TYR OH : rot 180:sc= 0 USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 578 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.0086) USER MOD Single : A 579 TYR OH : rot 180:sc= -4.89! USER MOD Single : A 580 SER OG : rot -91:sc= 1.38 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 :FLIP amide:sc= -0.373 F(o=-0.93,f=-0.37) USER MOD Single : A 599 LYS NZ :NH3+ -144:sc= -0.0816 (180deg=-1.42!) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 547 8.905 7.704 3.380 1.00 0.00 N ATOM 82 CA CYS A 547 8.122 7.189 2.265 1.00 0.00 C ATOM 83 C CYS A 547 6.632 7.188 2.601 1.00 0.00 C ATOM 84 O CYS A 547 6.203 6.584 3.584 1.00 0.00 O ATOM 85 CB CYS A 547 8.583 5.779 1.898 1.00 0.00 C ATOM 86 SG CYS A 547 10.177 5.725 1.045 1.00 0.00 S ATOM 0 HA CYS A 547 8.279 7.844 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 547 8.649 5.181 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 547 7.828 5.314 1.265 1.00 0.00 H new ATOM 0 HG CYS A 547 10.484 4.491 0.778 1.00 0.00 H new ATOM 92 N SER A 548 5.857 7.878 1.776 1.00 0.00 N ATOM 93 CA SER A 548 4.414 7.982 1.964 1.00 0.00 C ATOM 94 C SER A 548 3.663 7.116 0.963 1.00 0.00 C ATOM 95 O SER A 548 4.164 6.834 -0.125 1.00 0.00 O ATOM 96 CB SER A 548 3.966 9.436 1.799 1.00 0.00 C ATOM 97 OG SER A 548 4.052 9.841 0.442 1.00 0.00 O ATOM 0 H SER A 548 6.207 8.380 0.960 1.00 0.00 H new ATOM 0 HA SER A 548 4.186 7.633 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 548 2.941 9.547 2.152 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.587 10.085 2.416 1.00 0.00 H new ATOM 0 HG SER A 548 3.759 10.773 0.359 1.00 0.00 H new ATOM 103 N ILE A 549 2.444 6.726 1.320 1.00 0.00 N ATOM 104 CA ILE A 549 1.612 5.927 0.430 1.00 0.00 C ATOM 105 C ILE A 549 1.282 6.736 -0.822 1.00 0.00 C ATOM 106 O ILE A 549 1.057 6.181 -1.897 1.00 0.00 O ATOM 107 CB ILE A 549 0.294 5.504 1.114 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.578 4.824 2.455 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.512 4.587 0.202 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.211 3.456 2.324 1.00 0.00 C ATOM 0 H ILE A 549 2.012 6.950 2.216 1.00 0.00 H new ATOM 0 HA ILE A 549 2.170 5.028 0.169 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.298 6.399 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.236 5.463 3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.356 4.730 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.437 4.299 0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.747 5.111 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.071 3.694 -0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.382 3.038 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.546 2.799 1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.162 3.544 1.798 1.00 0.00 H new ATOM 122 N VAL A 550 1.259 8.061 -0.663 1.00 0.00 N ATOM 123 CA VAL A 550 0.963 8.970 -1.762 1.00 0.00 C ATOM 124 C VAL A 550 2.037 8.893 -2.844 1.00 0.00 C ATOM 125 O VAL A 550 1.729 8.735 -4.025 1.00 0.00 O ATOM 126 CB VAL A 550 0.850 10.422 -1.251 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.723 11.404 -2.406 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.324 10.557 -0.293 1.00 0.00 C ATOM 0 H VAL A 550 1.444 8.527 0.225 1.00 0.00 H new ATOM 0 HA VAL A 550 0.009 8.665 -2.193 1.00 0.00 H new ATOM 0 HB VAL A 550 1.766 10.664 -0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.645 12.418 -2.014 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.602 11.329 -3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.169 11.170 -2.986 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.390 11.587 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.247 10.289 -0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 550 -0.178 9.892 0.558 1.00 0.00 H new ATOM 138 N SER A 551 3.297 8.989 -2.434 1.00 0.00 N ATOM 139 CA SER A 551 4.406 8.914 -3.376 1.00 0.00 C ATOM 140 C SER A 551 4.654 7.464 -3.766 1.00 0.00 C ATOM 141 O SER A 551 4.986 7.156 -4.913 1.00 0.00 O ATOM 142 CB SER A 551 5.671 9.519 -2.764 1.00 0.00 C ATOM 143 OG SER A 551 5.668 10.932 -2.876 1.00 0.00 O ATOM 0 H SER A 551 3.574 9.118 -1.461 1.00 0.00 H new ATOM 0 HA SER A 551 4.148 9.485 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 551 5.742 9.235 -1.714 1.00 0.00 H new ATOM 0 HB3 SER A 551 6.550 9.114 -3.264 1.00 0.00 H new ATOM 0 HG SER A 551 6.486 11.294 -2.476 1.00 0.00 H new ATOM 149 N PHE A 552 4.474 6.577 -2.795 1.00 0.00 N ATOM 150 CA PHE A 552 4.656 5.150 -3.003 1.00 0.00 C ATOM 151 C PHE A 552 3.677 4.636 -4.058 1.00 0.00 C ATOM 152 O PHE A 552 4.058 3.898 -4.965 1.00 0.00 O ATOM 153 CB PHE A 552 4.464 4.415 -1.671 1.00 0.00 C ATOM 154 CG PHE A 552 4.061 2.974 -1.802 1.00 0.00 C ATOM 155 CD1 PHE A 552 2.981 2.487 -1.088 1.00 0.00 C ATOM 156 CD2 PHE A 552 4.761 2.113 -2.630 1.00 0.00 C ATOM 157 CE1 PHE A 552 2.603 1.166 -1.196 1.00 0.00 C ATOM 158 CE2 PHE A 552 4.387 0.788 -2.744 1.00 0.00 C ATOM 159 CZ PHE A 552 3.307 0.313 -2.025 1.00 0.00 C ATOM 0 H PHE A 552 4.199 6.828 -1.845 1.00 0.00 H new ATOM 0 HA PHE A 552 5.666 4.962 -3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.394 4.468 -1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.706 4.939 -1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 552 2.428 3.149 -0.439 1.00 0.00 H new ATOM 0 HD2 PHE A 552 5.607 2.481 -3.192 1.00 0.00 H new ATOM 0 HE1 PHE A 552 1.758 0.798 -0.634 1.00 0.00 H new ATOM 0 HE2 PHE A 552 4.938 0.125 -3.394 1.00 0.00 H new ATOM 0 HZ PHE A 552 3.013 -0.723 -2.111 1.00 0.00 H new ATOM 169 N LEU A 553 2.417 5.041 -3.934 1.00 0.00 N ATOM 170 CA LEU A 553 1.386 4.629 -4.879 1.00 0.00 C ATOM 171 C LEU A 553 1.551 5.367 -6.203 1.00 0.00 C ATOM 172 O LEU A 553 1.359 4.791 -7.274 1.00 0.00 O ATOM 173 CB LEU A 553 -0.007 4.894 -4.305 1.00 0.00 C ATOM 174 CG LEU A 553 -0.507 3.846 -3.310 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.816 4.292 -2.680 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.674 2.498 -3.994 1.00 0.00 C ATOM 0 H LEU A 553 2.086 5.654 -3.189 1.00 0.00 H new ATOM 0 HA LEU A 553 1.494 3.559 -5.056 1.00 0.00 H new ATOM 0 HB2 LEU A 553 -0.002 5.867 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.717 4.958 -5.130 1.00 0.00 H new ATOM 0 HG LEU A 553 0.236 3.739 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.157 3.534 -1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.664 5.235 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.567 4.427 -3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -1.030 1.765 -3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.397 2.589 -4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.285 2.173 -4.397 1.00 0.00 H new ATOM 188 N ALA A 554 1.914 6.644 -6.120 1.00 0.00 N ATOM 189 CA ALA A 554 2.110 7.461 -7.311 1.00 0.00 C ATOM 190 C ALA A 554 3.121 6.815 -8.249 1.00 0.00 C ATOM 191 O ALA A 554 2.953 6.828 -9.468 1.00 0.00 O ATOM 192 CB ALA A 554 2.563 8.861 -6.924 1.00 0.00 C ATOM 0 H ALA A 554 2.078 7.134 -5.241 1.00 0.00 H new ATOM 0 HA ALA A 554 1.157 7.535 -7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.705 9.459 -7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.805 9.327 -6.294 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.503 8.801 -6.376 1.00 0.00 H new ATOM 198 N ARG A 555 4.170 6.244 -7.668 1.00 0.00 N ATOM 199 CA ARG A 555 5.208 5.582 -8.450 1.00 0.00 C ATOM 200 C ARG A 555 4.646 4.358 -9.167 1.00 0.00 C ATOM 201 O ARG A 555 5.124 3.980 -10.236 1.00 0.00 O ATOM 202 CB ARG A 555 6.371 5.169 -7.546 1.00 0.00 C ATOM 203 CG ARG A 555 7.680 4.969 -8.293 1.00 0.00 C ATOM 204 CD ARG A 555 8.703 4.236 -7.439 1.00 0.00 C ATOM 205 NE ARG A 555 10.040 4.809 -7.575 1.00 0.00 N ATOM 206 CZ ARG A 555 10.364 6.037 -7.176 1.00 0.00 C ATOM 207 NH1 ARG A 555 9.451 6.825 -6.622 1.00 0.00 N ATOM 208 NH2 ARG A 555 11.604 6.480 -7.334 1.00 0.00 N ATOM 0 H ARG A 555 4.324 6.226 -6.660 1.00 0.00 H new ATOM 0 HA ARG A 555 5.572 6.286 -9.198 1.00 0.00 H new ATOM 0 HB2 ARG A 555 6.512 5.931 -6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.110 4.244 -7.032 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.496 4.404 -9.207 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.081 5.937 -8.592 1.00 0.00 H new ATOM 0 HD2 ARG A 555 8.397 4.274 -6.394 1.00 0.00 H new ATOM 0 HD3 ARG A 555 8.728 3.185 -7.726 1.00 0.00 H new ATOM 0 HE ARG A 555 10.768 4.235 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 555 8.495 6.491 -6.500 1.00 0.00 H new ATOM 0 HH12 ARG A 555 9.705 7.765 -6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.309 5.880 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 555 11.852 7.421 -7.028 1.00 0.00 H new ATOM 222 N LEU A 556 3.629 3.743 -8.571 1.00 0.00 N ATOM 223 CA LEU A 556 3.001 2.561 -9.154 1.00 0.00 C ATOM 224 C LEU A 556 1.793 2.944 -10.008 1.00 0.00 C ATOM 225 O LEU A 556 1.336 2.157 -10.837 1.00 0.00 O ATOM 226 CB LEU A 556 2.573 1.590 -8.052 1.00 0.00 C ATOM 227 CG LEU A 556 3.626 1.328 -6.975 1.00 0.00 C ATOM 228 CD1 LEU A 556 2.986 0.714 -5.739 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.725 0.425 -7.514 1.00 0.00 C ATOM 0 H LEU A 556 3.222 4.043 -7.685 1.00 0.00 H new ATOM 0 HA LEU A 556 3.734 2.074 -9.796 1.00 0.00 H new ATOM 0 HB2 LEU A 556 1.675 1.981 -7.573 1.00 0.00 H new ATOM 0 HB3 LEU A 556 2.301 0.640 -8.512 1.00 0.00 H new ATOM 0 HG LEU A 556 4.072 2.281 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 556 3.751 0.535 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.236 1.397 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.512 -0.230 -6.006 1.00 0.00 H new ATOM 0 HD21 LEU A 556 5.466 0.249 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 556 4.294 -0.526 -7.826 1.00 0.00 H new ATOM 0 HD23 LEU A 556 5.204 0.904 -8.368 1.00 0.00 H new ATOM 241 N GLY A 557 1.279 4.154 -9.801 1.00 0.00 N ATOM 242 CA GLY A 557 0.132 4.611 -10.563 1.00 0.00 C ATOM 243 C GLY A 557 -1.185 4.179 -9.946 1.00 0.00 C ATOM 244 O GLY A 557 -2.078 3.699 -10.646 1.00 0.00 O ATOM 0 H GLY A 557 1.636 4.824 -9.120 1.00 0.00 H new ATOM 0 HA2 GLY A 557 0.157 5.698 -10.634 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.198 4.224 -11.580 1.00 0.00 H new ATOM 248 N CYS A 558 -1.306 4.351 -8.635 1.00 0.00 N ATOM 249 CA CYS A 558 -2.524 3.976 -7.924 1.00 0.00 C ATOM 250 C CYS A 558 -2.729 4.851 -6.691 1.00 0.00 C ATOM 251 O CYS A 558 -3.050 4.355 -5.612 1.00 0.00 O ATOM 252 CB CYS A 558 -2.467 2.501 -7.517 1.00 0.00 C ATOM 253 SG CYS A 558 -2.283 1.358 -8.906 1.00 0.00 S ATOM 0 H CYS A 558 -0.577 4.747 -8.042 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.369 4.128 -8.596 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.634 2.357 -6.829 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -3.377 2.250 -6.972 1.00 0.00 H new ATOM 0 HG CYS A 558 -2.277 2.027 -10.021 1.00 0.00 H new ATOM 259 N SER A 559 -2.539 6.155 -6.859 1.00 0.00 N ATOM 260 CA SER A 559 -2.702 7.098 -5.759 1.00 0.00 C ATOM 261 C SER A 559 -4.130 7.073 -5.220 1.00 0.00 C ATOM 262 O SER A 559 -4.366 7.379 -4.051 1.00 0.00 O ATOM 263 CB SER A 559 -2.343 8.513 -6.217 1.00 0.00 C ATOM 264 OG SER A 559 -0.938 8.694 -6.264 1.00 0.00 O ATOM 0 H SER A 559 -2.272 6.583 -7.746 1.00 0.00 H new ATOM 0 HA SER A 559 -2.028 6.798 -4.957 1.00 0.00 H new ATOM 0 HB2 SER A 559 -2.770 8.699 -7.203 1.00 0.00 H new ATOM 0 HB3 SER A 559 -2.784 9.241 -5.537 1.00 0.00 H new ATOM 0 HG SER A 559 -0.735 9.606 -6.561 1.00 0.00 H new ATOM 270 N SER A 560 -5.079 6.712 -6.076 1.00 0.00 N ATOM 271 CA SER A 560 -6.483 6.651 -5.681 1.00 0.00 C ATOM 272 C SER A 560 -6.704 5.611 -4.587 1.00 0.00 C ATOM 273 O SER A 560 -7.649 5.712 -3.804 1.00 0.00 O ATOM 274 CB SER A 560 -7.359 6.328 -6.892 1.00 0.00 C ATOM 275 OG SER A 560 -6.906 7.010 -8.047 1.00 0.00 O ATOM 0 H SER A 560 -4.903 6.457 -7.048 1.00 0.00 H new ATOM 0 HA SER A 560 -6.763 7.627 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 560 -7.351 5.253 -7.074 1.00 0.00 H new ATOM 0 HB3 SER A 560 -8.391 6.608 -6.683 1.00 0.00 H new ATOM 0 HG SER A 560 -7.482 6.785 -8.807 1.00 0.00 H new ATOM 281 N CYS A 561 -5.832 4.609 -4.539 1.00 0.00 N ATOM 282 CA CYS A 561 -5.937 3.548 -3.542 1.00 0.00 C ATOM 283 C CYS A 561 -5.712 4.085 -2.131 1.00 0.00 C ATOM 284 O CYS A 561 -6.100 3.450 -1.150 1.00 0.00 O ATOM 285 CB CYS A 561 -4.929 2.437 -3.841 1.00 0.00 C ATOM 286 SG CYS A 561 -5.563 1.135 -4.923 1.00 0.00 S ATOM 0 H CYS A 561 -5.044 4.509 -5.179 1.00 0.00 H new ATOM 0 HA CYS A 561 -6.947 3.143 -3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -4.045 2.878 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -4.609 1.989 -2.900 1.00 0.00 H new ATOM 0 HG CYS A 561 -5.141 1.335 -6.136 1.00 0.00 H new ATOM 292 N LEU A 562 -5.079 5.251 -2.028 1.00 0.00 N ATOM 293 CA LEU A 562 -4.799 5.859 -0.730 1.00 0.00 C ATOM 294 C LEU A 562 -6.052 5.930 0.137 1.00 0.00 C ATOM 295 O LEU A 562 -5.987 5.729 1.349 1.00 0.00 O ATOM 296 CB LEU A 562 -4.211 7.259 -0.907 1.00 0.00 C ATOM 297 CG LEU A 562 -3.079 7.606 0.063 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.732 7.508 -0.634 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.277 8.996 0.647 1.00 0.00 C ATOM 0 H LEU A 562 -4.751 5.793 -2.827 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.070 5.226 -0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.839 7.355 -1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -5.010 7.991 -0.788 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.098 6.886 0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.939 7.758 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.585 6.492 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.705 8.204 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.461 9.222 1.334 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.288 9.731 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.224 9.033 1.185 1.00 0.00 H new ATOM 311 N ASP A 563 -7.190 6.214 -0.487 1.00 0.00 N ATOM 312 CA ASP A 563 -8.452 6.313 0.240 1.00 0.00 C ATOM 313 C ASP A 563 -8.692 5.065 1.085 1.00 0.00 C ATOM 314 O ASP A 563 -9.213 5.147 2.199 1.00 0.00 O ATOM 315 CB ASP A 563 -9.613 6.514 -0.735 1.00 0.00 C ATOM 316 CG ASP A 563 -9.933 7.980 -0.959 1.00 0.00 C ATOM 317 OD1 ASP A 563 -9.058 8.827 -0.677 1.00 0.00 O ATOM 318 OD2 ASP A 563 -11.055 8.280 -1.416 1.00 0.00 O ATOM 0 H ASP A 563 -7.266 6.379 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.393 7.175 0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.367 6.049 -1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.498 6.006 -0.352 1.00 0.00 H new ATOM 323 N TYR A 564 -8.303 3.913 0.551 1.00 0.00 N ATOM 324 CA TYR A 564 -8.469 2.654 1.253 1.00 0.00 C ATOM 325 C TYR A 564 -7.516 2.563 2.441 1.00 0.00 C ATOM 326 O TYR A 564 -7.845 1.973 3.469 1.00 0.00 O ATOM 327 CB TYR A 564 -8.220 1.491 0.294 1.00 0.00 C ATOM 328 CG TYR A 564 -9.038 1.566 -0.975 1.00 0.00 C ATOM 329 CD1 TYR A 564 -8.422 1.642 -2.218 1.00 0.00 C ATOM 330 CD2 TYR A 564 -10.427 1.558 -0.931 1.00 0.00 C ATOM 331 CE1 TYR A 564 -9.166 1.710 -3.381 1.00 0.00 C ATOM 332 CE2 TYR A 564 -11.178 1.625 -2.089 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.542 1.701 -3.311 1.00 0.00 C ATOM 334 OH TYR A 564 -11.287 1.768 -4.466 1.00 0.00 O ATOM 0 H TYR A 564 -7.870 3.829 -0.369 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.490 2.601 1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.162 1.467 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.444 0.555 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -7.344 1.648 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -10.928 1.498 0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -8.671 1.770 -4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -12.257 1.618 -2.038 1.00 0.00 H new ATOM 0 HH TYR A 564 -12.241 1.750 -4.242 1.00 0.00 H new ATOM 344 N PHE A 565 -6.331 3.150 2.291 1.00 0.00 N ATOM 345 CA PHE A 565 -5.333 3.132 3.354 1.00 0.00 C ATOM 346 C PHE A 565 -5.700 4.109 4.465 1.00 0.00 C ATOM 347 O PHE A 565 -5.691 3.759 5.645 1.00 0.00 O ATOM 348 CB PHE A 565 -3.957 3.480 2.785 1.00 0.00 C ATOM 349 CG PHE A 565 -3.373 2.393 1.931 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.068 2.629 0.602 1.00 0.00 C ATOM 351 CD2 PHE A 565 -3.132 1.136 2.458 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.533 1.630 -0.188 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.597 0.131 1.674 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.298 0.379 0.348 1.00 0.00 C ATOM 0 H PHE A 565 -6.040 3.642 1.446 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.304 2.128 3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -4.036 4.393 2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.274 3.691 3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.250 3.605 0.178 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.365 0.938 3.494 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.299 1.827 -1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.413 -0.846 2.097 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.881 -0.404 -0.268 1.00 0.00 H new ATOM 364 N THR A 566 -6.030 5.333 4.076 1.00 0.00 N ATOM 365 CA THR A 566 -6.404 6.364 5.036 1.00 0.00 C ATOM 366 C THR A 566 -7.642 5.949 5.821 1.00 0.00 C ATOM 367 O THR A 566 -7.735 6.187 7.025 1.00 0.00 O ATOM 368 CB THR A 566 -6.662 7.691 4.320 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.364 7.477 3.109 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.394 8.448 3.989 1.00 0.00 C ATOM 0 H THR A 566 -6.047 5.637 3.102 1.00 0.00 H new ATOM 0 HA THR A 566 -5.577 6.492 5.734 1.00 0.00 H new ATOM 0 HB THR A 566 -7.250 8.288 5.017 1.00 0.00 H new ATOM 0 HG1 THR A 566 -7.521 8.337 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.648 9.379 3.483 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.853 8.671 4.909 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.767 7.840 3.337 1.00 0.00 H new ATOM 378 N THR A 567 -8.591 5.325 5.130 1.00 0.00 N ATOM 379 CA THR A 567 -9.827 4.878 5.759 1.00 0.00 C ATOM 380 C THR A 567 -9.551 3.962 6.951 1.00 0.00 C ATOM 381 O THR A 567 -10.405 3.796 7.821 1.00 0.00 O ATOM 382 CB THR A 567 -10.711 4.152 4.742 1.00 0.00 C ATOM 383 OG1 THR A 567 -9.933 3.305 3.913 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.487 5.094 3.845 1.00 0.00 C ATOM 0 H THR A 567 -8.527 5.118 4.133 1.00 0.00 H new ATOM 0 HA THR A 567 -10.348 5.763 6.124 1.00 0.00 H new ATOM 0 HB THR A 567 -11.421 3.575 5.335 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.107 3.059 4.380 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.093 4.516 3.148 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.136 5.724 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 567 -10.791 5.721 3.287 1.00 0.00 H new ATOM 392 N GLN A 568 -8.360 3.370 6.990 1.00 0.00 N ATOM 393 CA GLN A 568 -7.999 2.476 8.085 1.00 0.00 C ATOM 394 C GLN A 568 -6.943 3.105 8.994 1.00 0.00 C ATOM 395 O GLN A 568 -6.706 2.626 10.103 1.00 0.00 O ATOM 396 CB GLN A 568 -7.487 1.148 7.533 1.00 0.00 C ATOM 397 CG GLN A 568 -7.375 0.054 8.581 1.00 0.00 C ATOM 398 CD GLN A 568 -8.675 -0.699 8.781 1.00 0.00 C ATOM 399 OE1 GLN A 568 -9.339 -0.551 9.807 1.00 0.00 O ATOM 400 NE2 GLN A 568 -9.047 -1.510 7.799 1.00 0.00 N ATOM 0 H GLN A 568 -7.635 3.492 6.283 1.00 0.00 H new ATOM 0 HA GLN A 568 -8.895 2.299 8.680 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -8.155 0.812 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -6.509 1.306 7.080 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -6.595 -0.648 8.286 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -7.065 0.495 9.529 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -8.466 -1.602 6.966 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -9.914 -2.041 7.877 1.00 0.00 H new ATOM 409 N GLY A 569 -6.320 4.185 8.530 1.00 0.00 N ATOM 410 CA GLY A 569 -5.314 4.859 9.334 1.00 0.00 C ATOM 411 C GLY A 569 -3.895 4.658 8.828 1.00 0.00 C ATOM 412 O GLY A 569 -2.944 4.704 9.610 1.00 0.00 O ATOM 0 H GLY A 569 -6.492 4.604 7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.535 5.926 9.357 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.379 4.498 10.360 1.00 0.00 H new ATOM 416 N LEU A 570 -3.743 4.446 7.525 1.00 0.00 N ATOM 417 CA LEU A 570 -2.418 4.251 6.935 1.00 0.00 C ATOM 418 C LEU A 570 -2.115 5.342 5.914 1.00 0.00 C ATOM 419 O LEU A 570 -2.777 5.440 4.881 1.00 0.00 O ATOM 420 CB LEU A 570 -2.319 2.877 6.270 1.00 0.00 C ATOM 421 CG LEU A 570 -2.887 1.716 7.085 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.130 1.172 6.411 1.00 0.00 C ATOM 423 CD2 LEU A 570 -1.850 0.614 7.253 1.00 0.00 C ATOM 0 H LEU A 570 -4.514 4.404 6.859 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.683 4.308 7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -2.839 2.916 5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.271 2.670 6.055 1.00 0.00 H new ATOM 0 HG LEU A 570 -3.152 2.085 8.076 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.529 0.345 6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -4.879 1.960 6.339 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -3.877 0.819 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -2.277 -0.202 7.836 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.552 0.242 6.273 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -0.977 1.012 7.770 1.00 0.00 H new ATOM 435 N THR A 571 -1.113 6.163 6.211 1.00 0.00 N ATOM 436 CA THR A 571 -0.726 7.251 5.319 1.00 0.00 C ATOM 437 C THR A 571 0.711 7.088 4.825 1.00 0.00 C ATOM 438 O THR A 571 1.086 7.644 3.793 1.00 0.00 O ATOM 439 CB THR A 571 -0.879 8.596 6.031 1.00 0.00 C ATOM 440 OG1 THR A 571 -0.422 8.510 7.369 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.307 9.095 6.066 1.00 0.00 C ATOM 0 H THR A 571 -0.554 6.096 7.062 1.00 0.00 H new ATOM 0 HA THR A 571 -1.387 7.220 4.453 1.00 0.00 H new ATOM 0 HB THR A 571 -0.279 9.299 5.453 1.00 0.00 H new ATOM 0 HG1 THR A 571 -0.526 9.380 7.807 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.345 10.053 6.585 1.00 0.00 H new ATOM 0 HG22 THR A 571 -2.674 9.219 5.047 1.00 0.00 H new ATOM 0 HG23 THR A 571 -2.932 8.373 6.591 1.00 0.00 H new ATOM 449 N THR A 572 1.516 6.329 5.565 1.00 0.00 N ATOM 450 CA THR A 572 2.910 6.109 5.193 1.00 0.00 C ATOM 451 C THR A 572 3.136 4.681 4.710 1.00 0.00 C ATOM 452 O THR A 572 2.493 3.746 5.188 1.00 0.00 O ATOM 453 CB THR A 572 3.833 6.391 6.382 1.00 0.00 C ATOM 454 OG1 THR A 572 3.922 5.253 7.227 1.00 0.00 O ATOM 455 CG2 THR A 572 3.387 7.561 7.233 1.00 0.00 C ATOM 0 H THR A 572 1.228 5.858 6.423 1.00 0.00 H new ATOM 0 HA THR A 572 3.143 6.795 4.379 1.00 0.00 H new ATOM 0 HB THR A 572 4.799 6.637 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 572 4.517 5.451 7.980 1.00 0.00 H new ATOM 0 HG21 THR A 572 4.088 7.701 8.055 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.358 8.464 6.623 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.393 7.361 7.634 1.00 0.00 H new ATOM 463 N ILE A 573 4.069 4.516 3.779 1.00 0.00 N ATOM 464 CA ILE A 573 4.393 3.196 3.257 1.00 0.00 C ATOM 465 C ILE A 573 4.930 2.316 4.376 1.00 0.00 C ATOM 466 O ILE A 573 4.632 1.125 4.452 1.00 0.00 O ATOM 467 CB ILE A 573 5.432 3.272 2.115 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.418 1.983 1.293 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.830 3.537 2.664 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.442 1.968 0.178 1.00 0.00 C ATOM 0 H ILE A 573 4.612 5.278 3.372 1.00 0.00 H new ATOM 0 HA ILE A 573 3.477 2.765 2.852 1.00 0.00 H new ATOM 0 HB ILE A 573 5.160 4.104 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.601 1.137 1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.425 1.844 0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.541 3.586 1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.835 4.484 3.204 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.114 2.731 3.341 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.376 1.024 -0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.247 2.794 -0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.441 2.075 0.600 1.00 0.00 H new ATOM 482 N TYR A 574 5.727 2.928 5.249 1.00 0.00 N ATOM 483 CA TYR A 574 6.315 2.219 6.379 1.00 0.00 C ATOM 484 C TYR A 574 5.232 1.576 7.239 1.00 0.00 C ATOM 485 O TYR A 574 5.415 0.478 7.765 1.00 0.00 O ATOM 486 CB TYR A 574 7.156 3.175 7.226 1.00 0.00 C ATOM 487 CG TYR A 574 8.527 3.447 6.650 1.00 0.00 C ATOM 488 CD1 TYR A 574 8.905 4.733 6.287 1.00 0.00 C ATOM 489 CD2 TYR A 574 9.440 2.417 6.468 1.00 0.00 C ATOM 490 CE1 TYR A 574 10.157 4.984 5.759 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.695 2.660 5.941 1.00 0.00 C ATOM 492 CZ TYR A 574 11.048 3.945 5.588 1.00 0.00 C ATOM 493 OH TYR A 574 12.296 4.193 5.063 1.00 0.00 O ATOM 0 H TYR A 574 5.980 3.915 5.194 1.00 0.00 H new ATOM 0 HA TYR A 574 6.959 1.431 5.988 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.622 4.119 7.332 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.268 2.758 8.227 1.00 0.00 H new ATOM 0 HD1 TYR A 574 8.210 5.549 6.419 1.00 0.00 H new ATOM 0 HD2 TYR A 574 9.165 1.409 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 574 10.437 5.990 5.481 1.00 0.00 H new ATOM 0 HE2 TYR A 574 11.394 1.848 5.807 1.00 0.00 H new ATOM 0 HH TYR A 574 12.801 3.355 5.009 1.00 0.00 H new ATOM 503 N GLN A 575 4.104 2.265 7.375 1.00 0.00 N ATOM 504 CA GLN A 575 2.991 1.756 8.170 1.00 0.00 C ATOM 505 C GLN A 575 2.523 0.396 7.652 1.00 0.00 C ATOM 506 O GLN A 575 1.903 -0.376 8.384 1.00 0.00 O ATOM 507 CB GLN A 575 1.829 2.753 8.152 1.00 0.00 C ATOM 508 CG GLN A 575 1.450 3.271 9.531 1.00 0.00 C ATOM 509 CD GLN A 575 1.637 4.770 9.664 1.00 0.00 C ATOM 510 OE1 GLN A 575 0.940 5.553 9.020 1.00 0.00 O ATOM 511 NE2 GLN A 575 2.582 5.176 10.504 1.00 0.00 N ATOM 0 H GLN A 575 3.936 3.175 6.946 1.00 0.00 H new ATOM 0 HA GLN A 575 3.337 1.630 9.196 1.00 0.00 H new ATOM 0 HB2 GLN A 575 2.096 3.597 7.516 1.00 0.00 H new ATOM 0 HB3 GLN A 575 0.959 2.276 7.700 1.00 0.00 H new ATOM 0 HG2 GLN A 575 0.410 3.019 9.736 1.00 0.00 H new ATOM 0 HG3 GLN A 575 2.055 2.765 10.284 1.00 0.00 H new ATOM 0 HE21 GLN A 575 3.136 4.491 11.018 1.00 0.00 H new ATOM 0 HE22 GLN A 575 2.753 6.173 10.636 1.00 0.00 H new ATOM 520 N ILE A 576 2.824 0.108 6.388 1.00 0.00 N ATOM 521 CA ILE A 576 2.433 -1.158 5.777 1.00 0.00 C ATOM 522 C ILE A 576 3.644 -1.904 5.213 1.00 0.00 C ATOM 523 O ILE A 576 3.496 -2.832 4.420 1.00 0.00 O ATOM 524 CB ILE A 576 1.398 -0.944 4.653 1.00 0.00 C ATOM 525 CG1 ILE A 576 2.014 -0.159 3.492 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.175 -0.222 5.195 1.00 0.00 C ATOM 527 CD1 ILE A 576 1.054 0.067 2.344 1.00 0.00 C ATOM 0 H ILE A 576 3.337 0.734 5.768 1.00 0.00 H new ATOM 0 HA ILE A 576 1.982 -1.761 6.565 1.00 0.00 H new ATOM 0 HB ILE A 576 1.089 -1.920 4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.363 0.806 3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 576 2.889 -0.695 3.124 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.548 -0.077 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.278 -0.818 5.987 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.472 0.747 5.595 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.555 0.629 1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.724 -0.895 1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.190 0.630 2.698 1.00 0.00 H new ATOM 539 N GLU A 577 4.840 -1.491 5.624 1.00 0.00 N ATOM 540 CA GLU A 577 6.073 -2.119 5.155 1.00 0.00 C ATOM 541 C GLU A 577 6.013 -3.641 5.289 1.00 0.00 C ATOM 542 O GLU A 577 6.651 -4.365 4.524 1.00 0.00 O ATOM 543 CB GLU A 577 7.271 -1.579 5.936 1.00 0.00 C ATOM 544 CG GLU A 577 8.597 -1.737 5.207 1.00 0.00 C ATOM 545 CD GLU A 577 9.723 -2.158 6.130 1.00 0.00 C ATOM 546 OE1 GLU A 577 10.430 -3.132 5.798 1.00 0.00 O ATOM 547 OE2 GLU A 577 9.899 -1.513 7.185 1.00 0.00 O ATOM 0 H GLU A 577 4.982 -0.724 6.281 1.00 0.00 H new ATOM 0 HA GLU A 577 6.187 -1.875 4.099 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.108 -0.523 6.150 1.00 0.00 H new ATOM 0 HB3 GLU A 577 7.330 -2.093 6.895 1.00 0.00 H new ATOM 0 HG2 GLU A 577 8.486 -2.477 4.415 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.859 -0.794 4.728 1.00 0.00 H new ATOM 554 N HIS A 578 5.247 -4.119 6.264 1.00 0.00 N ATOM 555 CA HIS A 578 5.112 -5.555 6.495 1.00 0.00 C ATOM 556 C HIS A 578 3.665 -6.008 6.321 1.00 0.00 C ATOM 557 O HIS A 578 3.229 -6.974 6.949 1.00 0.00 O ATOM 558 CB HIS A 578 5.602 -5.913 7.899 1.00 0.00 C ATOM 559 CG HIS A 578 7.094 -5.929 8.028 1.00 0.00 C ATOM 560 ND1 HIS A 578 7.811 -7.068 8.331 1.00 0.00 N ATOM 561 CD2 HIS A 578 8.006 -4.937 7.894 1.00 0.00 C ATOM 562 CE1 HIS A 578 9.098 -6.775 8.379 1.00 0.00 C ATOM 563 NE2 HIS A 578 9.243 -5.490 8.116 1.00 0.00 N ATOM 0 H HIS A 578 4.711 -3.536 6.906 1.00 0.00 H new ATOM 0 HA HIS A 578 5.724 -6.072 5.756 1.00 0.00 H new ATOM 0 HB2 HIS A 578 5.192 -5.197 8.611 1.00 0.00 H new ATOM 0 HB3 HIS A 578 5.212 -6.893 8.172 1.00 0.00 H new ATOM 0 HD2 HIS A 578 7.799 -3.904 7.657 1.00 0.00 H new ATOM 0 HE1 HIS A 578 9.896 -7.469 8.597 1.00 0.00 H new ATOM 0 HE2 HIS A 578 10.131 -4.989 8.083 1.00 0.00 H new ATOM 572 N TYR A 579 2.924 -5.306 5.471 1.00 0.00 N ATOM 573 CA TYR A 579 1.526 -5.635 5.224 1.00 0.00 C ATOM 574 C TYR A 579 1.365 -6.868 4.346 1.00 0.00 C ATOM 575 O TYR A 579 2.135 -7.095 3.411 1.00 0.00 O ATOM 576 CB TYR A 579 0.803 -4.454 4.580 1.00 0.00 C ATOM 577 CG TYR A 579 -0.128 -3.737 5.525 1.00 0.00 C ATOM 578 CD1 TYR A 579 -1.339 -3.232 5.077 1.00 0.00 C ATOM 579 CD2 TYR A 579 0.194 -3.585 6.866 1.00 0.00 C ATOM 580 CE1 TYR A 579 -2.207 -2.594 5.939 1.00 0.00 C ATOM 581 CE2 TYR A 579 -0.667 -2.945 7.737 1.00 0.00 C ATOM 582 CZ TYR A 579 -1.868 -2.452 7.268 1.00 0.00 C ATOM 583 OH TYR A 579 -2.736 -1.819 8.130 1.00 0.00 O ATOM 0 H TYR A 579 3.269 -4.505 4.941 1.00 0.00 H new ATOM 0 HA TYR A 579 1.081 -5.856 6.194 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.542 -3.747 4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.234 -4.810 3.721 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -1.607 -3.340 4.036 1.00 0.00 H new ATOM 0 HD2 TYR A 579 1.132 -3.973 7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -3.147 -2.208 5.575 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -0.402 -2.831 8.778 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.349 -1.802 9.030 1.00 0.00 H new ATOM 593 N SER A 580 0.336 -7.648 4.654 1.00 0.00 N ATOM 594 CA SER A 580 0.021 -8.854 3.905 1.00 0.00 C ATOM 595 C SER A 580 -1.117 -8.581 2.933 1.00 0.00 C ATOM 596 O SER A 580 -1.817 -7.575 3.055 1.00 0.00 O ATOM 597 CB SER A 580 -0.391 -9.972 4.862 1.00 0.00 C ATOM 598 OG SER A 580 -1.711 -9.765 5.342 1.00 0.00 O ATOM 0 H SER A 580 -0.301 -7.461 5.428 1.00 0.00 H new ATOM 0 HA SER A 580 0.907 -9.161 3.349 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.331 -10.933 4.352 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.304 -10.013 5.701 1.00 0.00 H new ATOM 0 HG SER A 580 -1.679 -9.253 6.177 1.00 0.00 H new ATOM 604 N MET A 581 -1.322 -9.485 1.982 1.00 0.00 N ATOM 605 CA MET A 581 -2.407 -9.327 1.022 1.00 0.00 C ATOM 606 C MET A 581 -3.741 -9.268 1.763 1.00 0.00 C ATOM 607 O MET A 581 -4.693 -8.632 1.309 1.00 0.00 O ATOM 608 CB MET A 581 -2.410 -10.482 0.018 1.00 0.00 C ATOM 609 CG MET A 581 -3.532 -10.397 -1.004 1.00 0.00 C ATOM 610 SD MET A 581 -3.236 -11.432 -2.450 1.00 0.00 S ATOM 611 CE MET A 581 -2.975 -10.185 -3.710 1.00 0.00 C ATOM 0 H MET A 581 -0.758 -10.326 1.856 1.00 0.00 H new ATOM 0 HA MET A 581 -2.259 -8.398 0.472 1.00 0.00 H new ATOM 0 HB2 MET A 581 -1.454 -10.500 -0.505 1.00 0.00 H new ATOM 0 HB3 MET A 581 -2.494 -11.424 0.560 1.00 0.00 H new ATOM 0 HG2 MET A 581 -4.469 -10.696 -0.534 1.00 0.00 H new ATOM 0 HG3 MET A 581 -3.651 -9.361 -1.322 1.00 0.00 H new ATOM 0 HE1 MET A 581 -2.573 -10.654 -4.608 1.00 0.00 H new ATOM 0 HE2 MET A 581 -3.923 -9.702 -3.946 1.00 0.00 H new ATOM 0 HE3 MET A 581 -2.270 -9.439 -3.343 1.00 0.00 H new ATOM 621 N ASP A 582 -3.788 -9.926 2.921 1.00 0.00 N ATOM 622 CA ASP A 582 -4.987 -9.945 3.745 1.00 0.00 C ATOM 623 C ASP A 582 -5.254 -8.562 4.328 1.00 0.00 C ATOM 624 O ASP A 582 -6.351 -8.024 4.187 1.00 0.00 O ATOM 625 CB ASP A 582 -4.845 -10.971 4.872 1.00 0.00 C ATOM 626 CG ASP A 582 -4.539 -12.361 4.351 1.00 0.00 C ATOM 627 OD1 ASP A 582 -5.100 -13.336 4.896 1.00 0.00 O ATOM 628 OD2 ASP A 582 -3.741 -12.477 3.398 1.00 0.00 O ATOM 0 H ASP A 582 -3.005 -10.453 3.307 1.00 0.00 H new ATOM 0 HA ASP A 582 -5.831 -10.229 3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -4.050 -10.656 5.549 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -5.767 -10.998 5.453 1.00 0.00 H new ATOM 633 N ASP A 583 -4.241 -7.982 4.972 1.00 0.00 N ATOM 634 CA ASP A 583 -4.382 -6.650 5.557 1.00 0.00 C ATOM 635 C ASP A 583 -4.765 -5.641 4.480 1.00 0.00 C ATOM 636 O ASP A 583 -5.680 -4.837 4.660 1.00 0.00 O ATOM 637 CB ASP A 583 -3.079 -6.211 6.233 1.00 0.00 C ATOM 638 CG ASP A 583 -2.588 -7.220 7.253 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.315 -7.473 8.236 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.474 -7.756 7.069 1.00 0.00 O ATOM 0 H ASP A 583 -3.323 -8.409 5.101 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.169 -6.692 6.310 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.311 -6.063 5.474 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.233 -5.249 6.722 1.00 0.00 H new ATOM 645 N LEU A 584 -4.053 -5.702 3.361 1.00 0.00 N ATOM 646 CA LEU A 584 -4.297 -4.805 2.237 1.00 0.00 C ATOM 647 C LEU A 584 -5.738 -4.961 1.740 1.00 0.00 C ATOM 648 O LEU A 584 -6.400 -3.987 1.350 1.00 0.00 O ATOM 649 CB LEU A 584 -3.298 -5.113 1.117 1.00 0.00 C ATOM 650 CG LEU A 584 -2.620 -3.892 0.495 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.767 -4.296 -0.699 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.658 -2.861 0.094 1.00 0.00 C ATOM 0 H LEU A 584 -3.296 -6.369 3.207 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.161 -3.772 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.527 -5.775 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.816 -5.661 0.330 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.962 -3.446 1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.295 -3.411 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.998 -4.998 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.397 -4.769 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.161 -1.997 -0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.342 -3.297 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.218 -2.547 0.975 1.00 0.00 H new ATOM 664 N ALA A 585 -6.226 -6.198 1.778 1.00 0.00 N ATOM 665 CA ALA A 585 -7.588 -6.494 1.360 1.00 0.00 C ATOM 666 C ALA A 585 -8.574 -6.025 2.423 1.00 0.00 C ATOM 667 O ALA A 585 -9.690 -5.610 2.113 1.00 0.00 O ATOM 668 CB ALA A 585 -7.750 -7.983 1.099 1.00 0.00 C ATOM 0 H ALA A 585 -5.696 -7.010 2.095 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.796 -5.960 0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.774 -8.188 0.787 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.062 -8.291 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.530 -8.538 2.011 1.00 0.00 H new ATOM 674 N SER A 586 -8.143 -6.087 3.682 1.00 0.00 N ATOM 675 CA SER A 586 -8.977 -5.660 4.798 1.00 0.00 C ATOM 676 C SER A 586 -9.298 -4.177 4.677 1.00 0.00 C ATOM 677 O SER A 586 -10.424 -3.750 4.932 1.00 0.00 O ATOM 678 CB SER A 586 -8.271 -5.937 6.128 1.00 0.00 C ATOM 679 OG SER A 586 -9.210 -6.189 7.160 1.00 0.00 O ATOM 0 H SER A 586 -7.221 -6.429 3.952 1.00 0.00 H new ATOM 0 HA SER A 586 -9.908 -6.226 4.772 1.00 0.00 H new ATOM 0 HB2 SER A 586 -7.606 -6.794 6.019 1.00 0.00 H new ATOM 0 HB3 SER A 586 -7.649 -5.084 6.398 1.00 0.00 H new ATOM 0 HG SER A 586 -8.735 -6.365 7.999 1.00 0.00 H new ATOM 685 N LEU A 587 -8.302 -3.399 4.268 1.00 0.00 N ATOM 686 CA LEU A 587 -8.484 -1.961 4.089 1.00 0.00 C ATOM 687 C LEU A 587 -9.500 -1.690 2.984 1.00 0.00 C ATOM 688 O LEU A 587 -10.041 -0.589 2.888 1.00 0.00 O ATOM 689 CB LEU A 587 -7.161 -1.269 3.746 1.00 0.00 C ATOM 690 CG LEU A 587 -5.896 -1.966 4.249 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.673 -1.102 3.980 1.00 0.00 C ATOM 692 CD2 LEU A 587 -6.016 -2.283 5.733 1.00 0.00 C ATOM 0 H LEU A 587 -7.364 -3.737 4.055 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.852 -1.556 5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -7.093 -1.172 2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -7.184 -0.259 4.155 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.778 -2.905 3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.781 -1.611 4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.580 -0.927 2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.781 -0.148 4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -5.107 -2.779 6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -6.157 -1.358 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.871 -2.940 5.897 1.00 0.00 H new ATOM 704 N LYS A 588 -9.749 -2.714 2.159 1.00 0.00 N ATOM 705 CA LYS A 588 -10.698 -2.637 1.050 1.00 0.00 C ATOM 706 C LYS A 588 -9.995 -2.437 -0.288 1.00 0.00 C ATOM 707 O LYS A 588 -10.632 -2.052 -1.268 1.00 0.00 O ATOM 708 CB LYS A 588 -11.722 -1.523 1.269 1.00 0.00 C ATOM 709 CG LYS A 588 -12.982 -1.677 0.431 1.00 0.00 C ATOM 710 CD LYS A 588 -13.383 -0.364 -0.223 1.00 0.00 C ATOM 711 CE LYS A 588 -14.317 0.439 0.666 1.00 0.00 C ATOM 712 NZ LYS A 588 -15.195 1.347 -0.124 1.00 0.00 N ATOM 0 H LYS A 588 -9.294 -3.623 2.245 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.220 -3.593 1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -11.998 -1.498 2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.258 -0.564 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -12.818 -2.432 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.797 -2.034 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -12.491 0.223 -0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -13.871 -0.566 -1.177 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -14.934 -0.242 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -13.730 1.026 1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -15.816 1.876 0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -14.608 2.014 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -15.774 0.785 -0.780 1.00 0.00 H new ATOM 726 N ILE A 589 -8.687 -2.708 -0.352 1.00 0.00 N ATOM 727 CA ILE A 589 -7.969 -2.552 -1.608 1.00 0.00 C ATOM 728 C ILE A 589 -8.219 -3.764 -2.511 1.00 0.00 C ATOM 729 O ILE A 589 -7.993 -4.905 -2.108 1.00 0.00 O ATOM 730 CB ILE A 589 -6.457 -2.343 -1.383 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.203 -0.926 -0.864 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.675 -2.584 -2.670 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.831 -0.867 0.600 1.00 0.00 C ATOM 0 H ILE A 589 -8.121 -3.028 0.434 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.349 -1.657 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.114 -3.064 -0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.404 -0.473 -1.450 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.098 -0.325 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.612 -2.430 -2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.840 -3.607 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -6.014 -1.888 -3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.667 0.170 0.892 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.639 -1.289 1.198 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.919 -1.440 0.767 1.00 0.00 H new ATOM 745 N PRO A 590 -8.712 -3.528 -3.741 1.00 0.00 N ATOM 746 CA PRO A 590 -9.018 -4.603 -4.696 1.00 0.00 C ATOM 747 C PRO A 590 -7.839 -5.537 -4.940 1.00 0.00 C ATOM 748 O PRO A 590 -6.692 -5.198 -4.653 1.00 0.00 O ATOM 749 CB PRO A 590 -9.378 -3.847 -5.978 1.00 0.00 C ATOM 750 CG PRO A 590 -9.854 -2.517 -5.506 1.00 0.00 C ATOM 751 CD PRO A 590 -9.026 -2.198 -4.293 1.00 0.00 C ATOM 0 HA PRO A 590 -9.811 -5.253 -4.327 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.515 -3.749 -6.636 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -10.152 -4.368 -6.542 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -9.726 -1.758 -6.278 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -10.915 -2.545 -5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -8.123 -1.647 -4.555 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.577 -1.585 -3.579 1.00 0.00 H new ATOM 759 N GLU A 591 -8.136 -6.720 -5.473 1.00 0.00 N ATOM 760 CA GLU A 591 -7.110 -7.714 -5.759 1.00 0.00 C ATOM 761 C GLU A 591 -6.194 -7.248 -6.887 1.00 0.00 C ATOM 762 O GLU A 591 -5.011 -7.585 -6.918 1.00 0.00 O ATOM 763 CB GLU A 591 -7.757 -9.048 -6.135 1.00 0.00 C ATOM 764 CG GLU A 591 -6.760 -10.185 -6.298 1.00 0.00 C ATOM 765 CD GLU A 591 -6.778 -11.148 -5.127 1.00 0.00 C ATOM 766 OE1 GLU A 591 -7.868 -11.378 -4.564 1.00 0.00 O ATOM 767 OE2 GLU A 591 -5.701 -11.673 -4.774 1.00 0.00 O ATOM 0 H GLU A 591 -9.083 -7.012 -5.715 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.509 -7.846 -4.859 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.482 -9.319 -5.368 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -8.310 -8.924 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -6.983 -10.730 -7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -5.758 -9.771 -6.408 1.00 0.00 H new ATOM 774 N GLN A 592 -6.753 -6.477 -7.813 1.00 0.00 N ATOM 775 CA GLN A 592 -5.990 -5.968 -8.946 1.00 0.00 C ATOM 776 C GLN A 592 -5.006 -4.884 -8.511 1.00 0.00 C ATOM 777 O GLN A 592 -4.032 -4.603 -9.211 1.00 0.00 O ATOM 778 CB GLN A 592 -6.934 -5.414 -10.015 1.00 0.00 C ATOM 779 CG GLN A 592 -6.303 -5.317 -11.394 1.00 0.00 C ATOM 780 CD GLN A 592 -5.809 -6.657 -11.904 1.00 0.00 C ATOM 781 OE1 GLN A 592 -4.568 -6.995 -11.575 1.00 0.00 O flip ATOM 782 NE2 GLN A 592 -6.535 -7.381 -12.586 1.00 0.00 N flip ATOM 0 H GLN A 592 -7.732 -6.191 -7.801 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.420 -6.798 -9.363 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -7.817 -6.050 -10.073 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -7.274 -4.424 -9.710 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -7.032 -4.912 -12.096 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -5.469 -4.616 -11.360 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -7.483 -7.082 -12.815 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -6.189 -8.280 -12.921 1.00 0.00 H new ATOM 791 N PHE A 593 -5.263 -4.275 -7.357 1.00 0.00 N ATOM 792 CA PHE A 593 -4.394 -3.221 -6.843 1.00 0.00 C ATOM 793 C PHE A 593 -3.575 -3.710 -5.652 1.00 0.00 C ATOM 794 O PHE A 593 -2.396 -3.381 -5.523 1.00 0.00 O ATOM 795 CB PHE A 593 -5.222 -2.000 -6.437 1.00 0.00 C ATOM 796 CG PHE A 593 -5.908 -1.328 -7.593 1.00 0.00 C ATOM 797 CD1 PHE A 593 -5.178 -0.631 -8.541 1.00 0.00 C ATOM 798 CD2 PHE A 593 -7.285 -1.394 -7.727 1.00 0.00 C ATOM 799 CE1 PHE A 593 -5.809 -0.012 -9.604 1.00 0.00 C ATOM 800 CE2 PHE A 593 -7.922 -0.777 -8.788 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.182 -0.086 -9.727 1.00 0.00 C ATOM 0 H PHE A 593 -6.063 -4.492 -6.762 1.00 0.00 H new ATOM 0 HA PHE A 593 -3.705 -2.940 -7.640 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -5.972 -2.306 -5.708 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.572 -1.279 -5.942 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -4.104 -0.570 -8.449 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -7.868 -1.933 -6.995 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -5.229 0.529 -10.337 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -8.996 -0.835 -8.882 1.00 0.00 H new ATOM 0 HZ PHE A 593 -7.677 0.396 -10.557 1.00 0.00 H new ATOM 811 N ARG A 594 -4.204 -4.494 -4.781 1.00 0.00 N ATOM 812 CA ARG A 594 -3.524 -5.019 -3.599 1.00 0.00 C ATOM 813 C ARG A 594 -2.258 -5.779 -3.985 1.00 0.00 C ATOM 814 O ARG A 594 -1.254 -5.725 -3.278 1.00 0.00 O ATOM 815 CB ARG A 594 -4.464 -5.922 -2.789 1.00 0.00 C ATOM 816 CG ARG A 594 -4.511 -7.364 -3.271 1.00 0.00 C ATOM 817 CD ARG A 594 -5.512 -8.188 -2.475 1.00 0.00 C ATOM 818 NE ARG A 594 -6.867 -7.654 -2.576 1.00 0.00 N ATOM 819 CZ ARG A 594 -7.957 -8.325 -2.205 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.854 -9.552 -1.711 1.00 0.00 N ATOM 821 NH2 ARG A 594 -9.152 -7.765 -2.329 1.00 0.00 N ATOM 0 H ARG A 594 -5.179 -4.779 -4.870 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.235 -4.172 -2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -4.151 -5.910 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.471 -5.505 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -4.779 -7.387 -4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -3.520 -7.810 -3.183 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -5.501 -9.217 -2.834 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -5.210 -8.212 -1.428 1.00 0.00 H new ATOM 0 HE ARG A 594 -6.986 -6.713 -2.952 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -6.937 -9.987 -1.613 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.692 -10.060 -1.429 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -9.236 -6.822 -2.708 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -9.987 -8.277 -2.045 1.00 0.00 H new ATOM 835 N HIS A 595 -2.312 -6.488 -5.107 1.00 0.00 N ATOM 836 CA HIS A 595 -1.165 -7.257 -5.576 1.00 0.00 C ATOM 837 C HIS A 595 -0.018 -6.332 -5.967 1.00 0.00 C ATOM 838 O HIS A 595 1.118 -6.520 -5.530 1.00 0.00 O ATOM 839 CB HIS A 595 -1.559 -8.134 -6.765 1.00 0.00 C ATOM 840 CG HIS A 595 -0.810 -9.430 -6.825 1.00 0.00 C ATOM 841 ND1 HIS A 595 -0.461 -10.296 -5.846 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.327 -9.967 -8.000 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 0.219 -11.330 -6.441 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 0.285 -11.108 -7.741 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.135 -6.546 -5.707 1.00 0.00 H new ATOM 0 HA HIS A 595 -0.831 -7.899 -4.761 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.628 -8.343 -6.714 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -1.386 -7.580 -7.688 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.433 -9.524 -8.979 1.00 0.00 H new ATOM 0 HE1 HIS A 595 0.633 -12.186 -5.929 1.00 0.00 H new ATOM 0 HE2 HIS A 595 0.733 -11.715 -8.428 1.00 0.00 H new ATOM 853 N ALA A 596 -0.320 -5.329 -6.784 1.00 0.00 N ATOM 854 CA ALA A 596 0.690 -4.373 -7.221 1.00 0.00 C ATOM 855 C ALA A 596 1.277 -3.638 -6.024 1.00 0.00 C ATOM 856 O ALA A 596 2.495 -3.585 -5.843 1.00 0.00 O ATOM 857 CB ALA A 596 0.093 -3.386 -8.213 1.00 0.00 C ATOM 0 H ALA A 596 -1.254 -5.157 -7.156 1.00 0.00 H new ATOM 0 HA ALA A 596 1.492 -4.918 -7.719 1.00 0.00 H new ATOM 0 HB1 ALA A 596 0.860 -2.679 -8.529 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.283 -3.926 -9.082 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.726 -2.845 -7.739 1.00 0.00 H new ATOM 863 N ILE A 597 0.395 -3.085 -5.203 1.00 0.00 N ATOM 864 CA ILE A 597 0.810 -2.364 -4.009 1.00 0.00 C ATOM 865 C ILE A 597 1.614 -3.279 -3.089 1.00 0.00 C ATOM 866 O ILE A 597 2.691 -2.912 -2.619 1.00 0.00 O ATOM 867 CB ILE A 597 -0.406 -1.804 -3.242 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.243 -0.908 -4.158 1.00 0.00 C ATOM 869 CG2 ILE A 597 0.046 -1.030 -2.011 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.588 -0.535 -3.572 1.00 0.00 C ATOM 0 H ILE A 597 -0.615 -3.122 -5.343 1.00 0.00 H new ATOM 0 HA ILE A 597 1.434 -1.529 -4.328 1.00 0.00 H new ATOM 0 HB ILE A 597 -1.022 -2.641 -2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.684 0.003 -4.372 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.398 -1.418 -5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.826 -0.643 -1.484 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.605 -1.692 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.683 -0.200 -2.317 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -3.127 0.101 -4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.166 -1.440 -3.383 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.440 0.003 -2.636 1.00 0.00 H new ATOM 882 N TRP A 598 1.088 -4.478 -2.852 1.00 0.00 N ATOM 883 CA TRP A 598 1.760 -5.455 -2.002 1.00 0.00 C ATOM 884 C TRP A 598 3.162 -5.738 -2.528 1.00 0.00 C ATOM 885 O TRP A 598 4.116 -5.846 -1.757 1.00 0.00 O ATOM 886 CB TRP A 598 0.955 -6.754 -1.938 1.00 0.00 C ATOM 887 CG TRP A 598 1.528 -7.760 -0.987 1.00 0.00 C ATOM 888 CD1 TRP A 598 2.025 -7.517 0.261 1.00 0.00 C ATOM 889 CD2 TRP A 598 1.663 -9.169 -1.207 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.462 -8.689 0.831 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.250 -9.717 -0.050 1.00 0.00 C ATOM 892 CE3 TRP A 598 1.344 -10.021 -2.269 1.00 0.00 C ATOM 893 CZ2 TRP A 598 2.524 -11.077 0.073 1.00 0.00 C ATOM 894 CZ3 TRP A 598 1.617 -11.370 -2.145 1.00 0.00 C ATOM 895 CH2 TRP A 598 2.202 -11.887 -0.982 1.00 0.00 C ATOM 0 H TRP A 598 0.198 -4.796 -3.237 1.00 0.00 H new ATOM 0 HA TRP A 598 1.836 -5.040 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.068 -6.525 -1.641 1.00 0.00 H new ATOM 0 HB3 TRP A 598 0.907 -7.193 -2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 598 2.068 -6.546 0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.877 -8.779 1.759 1.00 0.00 H new ATOM 0 HE3 TRP A 598 0.893 -9.632 -3.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 2.974 -11.478 0.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 1.375 -12.037 -2.959 1.00 0.00 H new ATOM 0 HH2 TRP A 598 2.403 -12.946 -0.917 1.00 0.00 H new ATOM 906 N LYS A 599 3.278 -5.845 -3.848 1.00 0.00 N ATOM 907 CA LYS A 599 4.564 -6.102 -4.482 1.00 0.00 C ATOM 908 C LYS A 599 5.547 -4.988 -4.144 1.00 0.00 C ATOM 909 O LYS A 599 6.703 -5.245 -3.809 1.00 0.00 O ATOM 910 CB LYS A 599 4.398 -6.213 -5.998 1.00 0.00 C ATOM 911 CG LYS A 599 5.543 -6.943 -6.683 1.00 0.00 C ATOM 912 CD LYS A 599 5.167 -7.367 -8.093 1.00 0.00 C ATOM 913 CE LYS A 599 5.370 -6.236 -9.087 1.00 0.00 C ATOM 914 NZ LYS A 599 4.242 -5.264 -9.063 1.00 0.00 N ATOM 0 H LYS A 599 2.497 -5.758 -4.498 1.00 0.00 H new ATOM 0 HA LYS A 599 4.956 -7.046 -4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.465 -6.732 -6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 599 4.312 -5.212 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 599 6.420 -6.296 -6.718 1.00 0.00 H new ATOM 0 HG3 LYS A 599 5.818 -7.821 -6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 599 5.770 -8.226 -8.389 1.00 0.00 H new ATOM 0 HD3 LYS A 599 4.125 -7.687 -8.112 1.00 0.00 H new ATOM 0 HE2 LYS A 599 6.301 -5.717 -8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 599 5.472 -6.649 -10.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 4.063 -4.916 -10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 3.388 -5.733 -8.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 4.487 -4.463 -8.446 1.00 0.00 H new ATOM 928 N GLY A 600 5.072 -3.749 -4.225 1.00 0.00 N ATOM 929 CA GLY A 600 5.917 -2.612 -3.915 1.00 0.00 C ATOM 930 C GLY A 600 6.416 -2.644 -2.483 1.00 0.00 C ATOM 931 O GLY A 600 7.581 -2.346 -2.218 1.00 0.00 O ATOM 0 H GLY A 600 4.118 -3.513 -4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.769 -2.598 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.360 -1.690 -4.084 1.00 0.00 H new ATOM 935 N ILE A 601 5.533 -3.013 -1.557 1.00 0.00 N ATOM 936 CA ILE A 601 5.892 -3.089 -0.146 1.00 0.00 C ATOM 937 C ILE A 601 6.948 -4.167 0.086 1.00 0.00 C ATOM 938 O ILE A 601 7.908 -3.959 0.828 1.00 0.00 O ATOM 939 CB ILE A 601 4.661 -3.391 0.737 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.541 -2.387 0.455 1.00 0.00 C ATOM 941 CG2 ILE A 601 5.041 -3.365 2.212 1.00 0.00 C ATOM 942 CD1 ILE A 601 3.899 -0.962 0.818 1.00 0.00 C ATOM 0 H ILE A 601 4.565 -3.263 -1.760 1.00 0.00 H new ATOM 0 HA ILE A 601 6.295 -2.116 0.134 1.00 0.00 H new ATOM 0 HB ILE A 601 4.299 -4.390 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.284 -2.430 -0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.651 -2.682 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.161 -3.580 2.818 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.806 -4.117 2.404 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.428 -2.379 2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 601 3.058 -0.307 0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.127 -0.904 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.770 -0.648 0.243 1.00 0.00 H new ATOM 954 N LEU A 602 6.762 -5.318 -0.552 1.00 0.00 N ATOM 955 CA LEU A 602 7.696 -6.429 -0.416 1.00 0.00 C ATOM 956 C LEU A 602 9.091 -6.031 -0.886 1.00 0.00 C ATOM 957 O LEU A 602 10.087 -6.335 -0.231 1.00 0.00 O ATOM 958 CB LEU A 602 7.201 -7.636 -1.214 1.00 0.00 C ATOM 959 CG LEU A 602 6.255 -8.571 -0.458 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.612 -9.566 -1.412 1.00 0.00 C ATOM 961 CD2 LEU A 602 7.000 -9.299 0.651 1.00 0.00 C ATOM 0 H LEU A 602 5.972 -5.505 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 602 7.753 -6.696 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 602 6.693 -7.277 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 602 8.065 -8.211 -1.547 1.00 0.00 H new ATOM 0 HG LEU A 602 5.466 -7.970 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.943 -10.223 -0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 602 5.045 -9.028 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 602 6.387 -10.162 -1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 602 6.312 -9.960 1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.810 -9.888 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.413 -8.572 1.350 1.00 0.00 H new ATOM 973 N ASP A 603 9.154 -5.351 -2.027 1.00 0.00 N ATOM 974 CA ASP A 603 10.428 -4.912 -2.585 1.00 0.00 C ATOM 975 C ASP A 603 11.173 -4.011 -1.605 1.00 0.00 C ATOM 976 O ASP A 603 12.403 -3.998 -1.570 1.00 0.00 O ATOM 977 CB ASP A 603 10.201 -4.171 -3.904 1.00 0.00 C ATOM 978 CG ASP A 603 10.010 -5.118 -5.074 1.00 0.00 C ATOM 979 OD1 ASP A 603 10.931 -5.220 -5.911 1.00 0.00 O ATOM 980 OD2 ASP A 603 8.939 -5.755 -5.151 1.00 0.00 O ATOM 0 H ASP A 603 8.338 -5.092 -2.582 1.00 0.00 H new ATOM 0 HA ASP A 603 11.038 -5.796 -2.771 1.00 0.00 H new ATOM 0 HB2 ASP A 603 9.324 -3.531 -3.812 1.00 0.00 H new ATOM 0 HB3 ASP A 603 11.052 -3.519 -4.103 1.00 0.00 H new