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 140:sc= -5.8! (180deg=-10.3!) USER MOD Set 1.2: A 595 HIS :FLIP no HD1:sc= -0.5 F(o=-11,f=-6.3) USER MOD Set 2.1: A 572 THR OG1 : rot -127:sc= 0.587 USER MOD Set 2.2: A 575 GLN : amide:sc= 0.363 K(o=0.95,f=-0.0082) USER MOD Set 3.1: A 548 SER OG : rot -75:sc= 0.27 USER MOD Set 3.2: A 551 SER OG : rot 180:sc= 0 USER MOD Single : A 547 CYS SG : rot 180:sc= -1.31 USER MOD Single : A 558 CYS SG : rot 23:sc= 0.287 USER MOD Single : A 559 SER OG : rot 180:sc= 0.112 USER MOD Single : A 560 SER OG : rot 180:sc= 0.0685 USER MOD Single : A 561 CYS SG : rot 120:sc= -0.282 USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 567 THR OG1 : rot -85:sc= 0.204 USER MOD Single : A 568 GLN : amide:sc= -1.32 K(o=-1.3,f=-4.5!) USER MOD Single : A 571 THR OG1 : rot 180:sc= 0 USER MOD Single : A 574 TYR OH : rot 180:sc= 0 USER MOD Single : A 578 HIS :FLIP no HD1:sc= -0.113 F(o=-1.9,f=-0.11) USER MOD Single : A 579 TYR OH : rot -177:sc= -3.91! USER MOD Single : A 580 SER OG : rot -84:sc= 1.34 USER MOD Single : A 586 SER OG : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 162:sc= -0.0621 (180deg=-0.148) USER MOD Single : A 592 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.3!) USER MOD Single : A 599 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 547 8.980 7.732 3.284 1.00 0.00 N ATOM 82 CA CYS A 547 8.173 7.294 2.152 1.00 0.00 C ATOM 83 C CYS A 547 6.697 7.203 2.537 1.00 0.00 C ATOM 84 O CYS A 547 6.329 6.518 3.492 1.00 0.00 O ATOM 85 CB CYS A 547 8.676 5.949 1.632 1.00 0.00 C ATOM 86 SG CYS A 547 7.904 5.424 0.082 1.00 0.00 S ATOM 0 HA CYS A 547 8.269 8.033 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 547 9.755 6.007 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 547 8.497 5.188 2.391 1.00 0.00 H new ATOM 0 HG CYS A 547 8.395 4.276 -0.280 1.00 0.00 H new ATOM 92 N SER A 548 5.863 7.911 1.788 1.00 0.00 N ATOM 93 CA SER A 548 4.426 7.939 2.035 1.00 0.00 C ATOM 94 C SER A 548 3.674 7.105 1.006 1.00 0.00 C ATOM 95 O SER A 548 4.180 6.852 -0.086 1.00 0.00 O ATOM 96 CB SER A 548 3.912 9.378 1.975 1.00 0.00 C ATOM 97 OG SER A 548 3.844 9.835 0.633 1.00 0.00 O ATOM 0 H SER A 548 6.160 8.480 0.995 1.00 0.00 H new ATOM 0 HA SER A 548 4.252 7.520 3.026 1.00 0.00 H new ATOM 0 HB2 SER A 548 2.925 9.435 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.570 10.028 2.552 1.00 0.00 H new ATOM 0 HG SER A 548 4.747 10.038 0.310 1.00 0.00 H new ATOM 103 N ILE A 549 2.452 6.712 1.348 1.00 0.00 N ATOM 104 CA ILE A 549 1.620 5.942 0.433 1.00 0.00 C ATOM 105 C ILE A 549 1.278 6.796 -0.784 1.00 0.00 C ATOM 106 O ILE A 549 1.050 6.282 -1.877 1.00 0.00 O ATOM 107 CB ILE A 549 0.307 5.484 1.102 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.593 4.783 2.434 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.478 4.573 0.167 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.188 3.399 2.284 1.00 0.00 C ATOM 0 H ILE A 549 2.018 6.913 2.249 1.00 0.00 H new ATOM 0 HA ILE A 549 2.184 5.057 0.138 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.300 6.366 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.276 5.400 3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.335 4.709 3.001 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.401 4.259 0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.717 5.112 -0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.122 3.695 -0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.362 2.969 3.270 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.498 2.765 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.133 3.466 1.746 1.00 0.00 H new ATOM 122 N VAL A 550 1.249 8.112 -0.574 1.00 0.00 N ATOM 123 CA VAL A 550 0.941 9.060 -1.635 1.00 0.00 C ATOM 124 C VAL A 550 2.007 9.019 -2.728 1.00 0.00 C ATOM 125 O VAL A 550 1.690 8.902 -3.912 1.00 0.00 O ATOM 126 CB VAL A 550 0.831 10.493 -1.069 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.830 11.531 -2.181 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.414 10.626 -0.206 1.00 0.00 C ATOM 0 H VAL A 550 1.437 8.545 0.330 1.00 0.00 H new ATOM 0 HA VAL A 550 -0.017 8.775 -2.069 1.00 0.00 H new ATOM 0 HB VAL A 550 1.708 10.678 -0.448 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.751 12.528 -1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.756 11.455 -2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.018 11.355 -2.842 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.478 11.641 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.298 10.412 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 550 -0.359 9.920 0.623 1.00 0.00 H new ATOM 138 N SER A 551 3.270 9.101 -2.323 1.00 0.00 N ATOM 139 CA SER A 551 4.375 9.057 -3.275 1.00 0.00 C ATOM 140 C SER A 551 4.627 7.620 -3.712 1.00 0.00 C ATOM 141 O SER A 551 4.944 7.350 -4.871 1.00 0.00 O ATOM 142 CB SER A 551 5.641 9.649 -2.652 1.00 0.00 C ATOM 143 OG SER A 551 5.398 10.946 -2.136 1.00 0.00 O ATOM 0 H SER A 551 3.553 9.198 -1.348 1.00 0.00 H new ATOM 0 HA SER A 551 4.109 9.652 -4.148 1.00 0.00 H new ATOM 0 HB2 SER A 551 5.996 8.997 -1.854 1.00 0.00 H new ATOM 0 HB3 SER A 551 6.431 9.695 -3.401 1.00 0.00 H new ATOM 0 HG SER A 551 6.222 11.301 -1.742 1.00 0.00 H new ATOM 149 N PHE A 552 4.469 6.704 -2.765 1.00 0.00 N ATOM 150 CA PHE A 552 4.663 5.284 -3.019 1.00 0.00 C ATOM 151 C PHE A 552 3.684 4.791 -4.083 1.00 0.00 C ATOM 152 O PHE A 552 4.074 4.108 -5.031 1.00 0.00 O ATOM 153 CB PHE A 552 4.482 4.507 -1.709 1.00 0.00 C ATOM 154 CG PHE A 552 4.082 3.070 -1.883 1.00 0.00 C ATOM 155 CD1 PHE A 552 4.810 2.223 -2.702 1.00 0.00 C ATOM 156 CD2 PHE A 552 2.975 2.570 -1.221 1.00 0.00 C ATOM 157 CE1 PHE A 552 4.437 0.901 -2.857 1.00 0.00 C ATOM 158 CE2 PHE A 552 2.597 1.254 -1.370 1.00 0.00 C ATOM 159 CZ PHE A 552 3.329 0.416 -2.190 1.00 0.00 C ATOM 0 H PHE A 552 4.204 6.924 -1.805 1.00 0.00 H new ATOM 0 HA PHE A 552 5.673 5.118 -3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.416 4.545 -1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.727 5.010 -1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 552 5.677 2.599 -3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 552 2.400 3.220 -0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 552 5.011 0.249 -3.498 1.00 0.00 H new ATOM 0 HE2 PHE A 552 1.730 0.878 -0.847 1.00 0.00 H new ATOM 0 HZ PHE A 552 3.035 -0.616 -2.309 1.00 0.00 H new ATOM 169 N LEU A 553 2.414 5.148 -3.922 1.00 0.00 N ATOM 170 CA LEU A 553 1.381 4.747 -4.871 1.00 0.00 C ATOM 171 C LEU A 553 1.497 5.551 -6.161 1.00 0.00 C ATOM 172 O LEU A 553 1.313 5.017 -7.254 1.00 0.00 O ATOM 173 CB LEU A 553 -0.009 4.940 -4.262 1.00 0.00 C ATOM 174 CG LEU A 553 -0.430 3.867 -3.256 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.827 4.152 -2.727 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.372 2.487 -3.895 1.00 0.00 C ATOM 0 H LEU A 553 2.075 5.714 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 553 1.523 3.691 -5.101 1.00 0.00 H new ATOM 0 HB2 LEU A 553 -0.041 5.911 -3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.742 4.968 -5.069 1.00 0.00 H new ATOM 0 HG LEU A 553 0.266 3.888 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.110 3.379 -2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.838 5.124 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.536 4.158 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -0.674 1.735 -3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.046 2.454 -4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.646 2.282 -4.226 1.00 0.00 H new ATOM 188 N ALA A 554 1.808 6.836 -6.025 1.00 0.00 N ATOM 189 CA ALA A 554 1.953 7.714 -7.181 1.00 0.00 C ATOM 190 C ALA A 554 2.980 7.157 -8.159 1.00 0.00 C ATOM 191 O ALA A 554 2.812 7.250 -9.375 1.00 0.00 O ATOM 192 CB ALA A 554 2.346 9.113 -6.736 1.00 0.00 C ATOM 0 H ALA A 554 1.964 7.292 -5.126 1.00 0.00 H new ATOM 0 HA ALA A 554 0.992 7.768 -7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.451 9.757 -7.609 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.575 9.516 -6.079 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.294 9.071 -6.200 1.00 0.00 H new ATOM 198 N ARG A 555 4.043 6.574 -7.617 1.00 0.00 N ATOM 199 CA ARG A 555 5.100 5.996 -8.438 1.00 0.00 C ATOM 200 C ARG A 555 4.602 4.749 -9.165 1.00 0.00 C ATOM 201 O ARG A 555 5.095 4.408 -10.240 1.00 0.00 O ATOM 202 CB ARG A 555 6.312 5.647 -7.572 1.00 0.00 C ATOM 203 CG ARG A 555 7.644 5.960 -8.237 1.00 0.00 C ATOM 204 CD ARG A 555 8.529 4.727 -8.329 1.00 0.00 C ATOM 205 NE ARG A 555 9.536 4.853 -9.380 1.00 0.00 N ATOM 206 CZ ARG A 555 10.561 4.016 -9.530 1.00 0.00 C ATOM 207 NH1 ARG A 555 10.717 2.993 -8.700 1.00 0.00 N ATOM 208 NH2 ARG A 555 11.431 4.204 -10.513 1.00 0.00 N ATOM 0 H ARG A 555 4.196 6.489 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 555 5.395 6.735 -9.183 1.00 0.00 H new ATOM 0 HB2 ARG A 555 6.247 6.195 -6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.279 4.586 -7.325 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.467 6.357 -9.237 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.159 6.737 -7.672 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.023 4.563 -7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 555 7.911 3.851 -8.523 1.00 0.00 H new ATOM 0 HE ARG A 555 9.449 5.628 -10.038 1.00 0.00 H new ATOM 0 HH11 ARG A 555 10.050 2.845 -7.943 1.00 0.00 H new ATOM 0 HH12 ARG A 555 11.504 2.355 -8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 555 11.315 4.989 -11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 555 12.216 3.563 -10.628 1.00 0.00 H new ATOM 222 N LEU A 556 3.622 4.073 -8.571 1.00 0.00 N ATOM 223 CA LEU A 556 3.058 2.865 -9.164 1.00 0.00 C ATOM 224 C LEU A 556 1.807 3.182 -9.983 1.00 0.00 C ATOM 225 O LEU A 556 1.383 2.382 -10.816 1.00 0.00 O ATOM 226 CB LEU A 556 2.721 1.848 -8.071 1.00 0.00 C ATOM 227 CG LEU A 556 3.792 1.681 -6.992 1.00 0.00 C ATOM 228 CD1 LEU A 556 3.188 1.084 -5.731 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.930 0.811 -7.505 1.00 0.00 C ATOM 0 H LEU A 556 3.203 4.341 -7.681 1.00 0.00 H new ATOM 0 HA LEU A 556 3.805 2.440 -9.834 1.00 0.00 H new ATOM 0 HB2 LEU A 556 1.788 2.147 -7.593 1.00 0.00 H new ATOM 0 HB3 LEU A 556 2.544 0.880 -8.539 1.00 0.00 H new ATOM 0 HG LEU A 556 4.194 2.664 -6.747 1.00 0.00 H new ATOM 0 HD11 LEU A 556 3.964 0.972 -4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.406 1.744 -5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.760 0.108 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 556 5.684 0.702 -6.726 1.00 0.00 H new ATOM 0 HD22 LEU A 556 4.543 -0.171 -7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 556 5.379 1.279 -8.381 1.00 0.00 H new ATOM 241 N GLY A 557 1.220 4.351 -9.742 1.00 0.00 N ATOM 242 CA GLY A 557 0.028 4.745 -10.467 1.00 0.00 C ATOM 243 C GLY A 557 -1.243 4.222 -9.826 1.00 0.00 C ATOM 244 O GLY A 557 -2.104 3.664 -10.505 1.00 0.00 O ATOM 0 H GLY A 557 1.550 5.031 -9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 557 -0.017 5.833 -10.521 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.092 4.378 -11.491 1.00 0.00 H new ATOM 248 N CYS A 558 -1.359 4.400 -8.514 1.00 0.00 N ATOM 249 CA CYS A 558 -2.533 3.940 -7.782 1.00 0.00 C ATOM 250 C CYS A 558 -2.826 4.854 -6.595 1.00 0.00 C ATOM 251 O CYS A 558 -3.137 4.386 -5.499 1.00 0.00 O ATOM 252 CB CYS A 558 -2.328 2.504 -7.298 1.00 0.00 C ATOM 253 SG CYS A 558 -2.698 1.246 -8.543 1.00 0.00 S ATOM 0 H CYS A 558 -0.655 4.859 -7.936 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.387 3.968 -8.459 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.294 2.385 -6.973 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -2.958 2.333 -6.425 1.00 0.00 H new ATOM 0 HG CYS A 558 -2.593 1.766 -9.730 1.00 0.00 H new ATOM 259 N SER A 559 -2.728 6.160 -6.820 1.00 0.00 N ATOM 260 CA SER A 559 -2.982 7.140 -5.769 1.00 0.00 C ATOM 261 C SER A 559 -4.415 7.034 -5.257 1.00 0.00 C ATOM 262 O SER A 559 -4.695 7.343 -4.099 1.00 0.00 O ATOM 263 CB SER A 559 -2.717 8.554 -6.288 1.00 0.00 C ATOM 264 OG SER A 559 -1.865 8.530 -7.421 1.00 0.00 O ATOM 0 H SER A 559 -2.474 6.565 -7.721 1.00 0.00 H new ATOM 0 HA SER A 559 -2.305 6.930 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 559 -3.661 9.032 -6.549 1.00 0.00 H new ATOM 0 HB3 SER A 559 -2.263 9.155 -5.500 1.00 0.00 H new ATOM 0 HG SER A 559 -1.712 9.446 -7.735 1.00 0.00 H new ATOM 270 N SER A 560 -5.321 6.596 -6.126 1.00 0.00 N ATOM 271 CA SER A 560 -6.725 6.453 -5.758 1.00 0.00 C ATOM 272 C SER A 560 -6.901 5.413 -4.654 1.00 0.00 C ATOM 273 O SER A 560 -7.869 5.460 -3.894 1.00 0.00 O ATOM 274 CB SER A 560 -7.555 6.059 -6.981 1.00 0.00 C ATOM 275 OG SER A 560 -6.789 5.289 -7.892 1.00 0.00 O ATOM 0 H SER A 560 -5.108 6.334 -7.089 1.00 0.00 H new ATOM 0 HA SER A 560 -7.074 7.415 -5.382 1.00 0.00 H new ATOM 0 HB2 SER A 560 -8.428 5.489 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 560 -7.923 6.956 -7.479 1.00 0.00 H new ATOM 0 HG SER A 560 -7.343 5.049 -8.664 1.00 0.00 H new ATOM 281 N CYS A 561 -5.963 4.474 -4.572 1.00 0.00 N ATOM 282 CA CYS A 561 -6.020 3.423 -3.561 1.00 0.00 C ATOM 283 C CYS A 561 -5.778 3.983 -2.161 1.00 0.00 C ATOM 284 O CYS A 561 -6.131 3.352 -1.165 1.00 0.00 O ATOM 285 CB CYS A 561 -4.991 2.334 -3.869 1.00 0.00 C ATOM 286 SG CYS A 561 -5.564 1.087 -5.045 1.00 0.00 S ATOM 0 H CYS A 561 -5.155 4.419 -5.193 1.00 0.00 H new ATOM 0 HA CYS A 561 -7.021 2.992 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -4.089 2.803 -4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -4.712 1.839 -2.939 1.00 0.00 H new ATOM 0 HG CYS A 561 -4.787 1.084 -6.087 1.00 0.00 H new ATOM 292 N LEU A 562 -5.167 5.163 -2.088 1.00 0.00 N ATOM 293 CA LEU A 562 -4.876 5.794 -0.803 1.00 0.00 C ATOM 294 C LEU A 562 -6.125 5.891 0.066 1.00 0.00 C ATOM 295 O LEU A 562 -6.060 5.704 1.279 1.00 0.00 O ATOM 296 CB LEU A 562 -4.276 7.184 -1.010 1.00 0.00 C ATOM 297 CG LEU A 562 -3.120 7.529 -0.068 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.788 7.363 -0.779 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.266 8.944 0.470 1.00 0.00 C ATOM 0 H LEU A 562 -4.865 5.700 -2.901 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.150 5.166 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.924 7.263 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -5.063 7.927 -0.884 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.150 6.840 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.977 7.612 -0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.679 6.330 -1.110 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.751 8.027 -1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.433 9.167 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.266 9.651 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.204 9.030 1.019 1.00 0.00 H new ATOM 311 N ASP A 563 -7.262 6.182 -0.559 1.00 0.00 N ATOM 312 CA ASP A 563 -8.522 6.303 0.169 1.00 0.00 C ATOM 313 C ASP A 563 -8.773 5.068 1.027 1.00 0.00 C ATOM 314 O ASP A 563 -9.306 5.164 2.133 1.00 0.00 O ATOM 315 CB ASP A 563 -9.682 6.509 -0.806 1.00 0.00 C ATOM 316 CG ASP A 563 -10.020 7.973 -1.004 1.00 0.00 C ATOM 317 OD1 ASP A 563 -11.222 8.301 -1.078 1.00 0.00 O ATOM 318 OD2 ASP A 563 -9.081 8.793 -1.084 1.00 0.00 O ATOM 0 H ASP A 563 -7.337 6.338 -1.564 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.453 7.171 0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.427 6.065 -1.768 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.562 5.983 -0.435 1.00 0.00 H new ATOM 323 N TYR A 564 -8.379 3.909 0.512 1.00 0.00 N ATOM 324 CA TYR A 564 -8.553 2.657 1.226 1.00 0.00 C ATOM 325 C TYR A 564 -7.603 2.573 2.416 1.00 0.00 C ATOM 326 O TYR A 564 -7.943 2.003 3.454 1.00 0.00 O ATOM 327 CB TYR A 564 -8.304 1.484 0.281 1.00 0.00 C ATOM 328 CG TYR A 564 -9.145 1.525 -0.974 1.00 0.00 C ATOM 329 CD1 TYR A 564 -8.551 1.556 -2.229 1.00 0.00 C ATOM 330 CD2 TYR A 564 -10.532 1.533 -0.904 1.00 0.00 C ATOM 331 CE1 TYR A 564 -9.316 1.593 -3.380 1.00 0.00 C ATOM 332 CE2 TYR A 564 -11.304 1.570 -2.049 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.691 1.599 -3.284 1.00 0.00 C ATOM 334 OH TYR A 564 -11.457 1.637 -4.427 1.00 0.00 O ATOM 0 H TYR A 564 -7.935 3.814 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.576 2.613 1.599 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.251 1.472 0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.504 0.553 0.811 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -7.474 1.551 -2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -11.015 1.510 0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -8.839 1.617 -4.349 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -12.382 1.576 -1.977 1.00 0.00 H new ATOM 0 HH TYR A 564 -12.407 1.635 -4.185 1.00 0.00 H new ATOM 344 N PHE A 565 -6.412 3.144 2.261 1.00 0.00 N ATOM 345 CA PHE A 565 -5.418 3.130 3.327 1.00 0.00 C ATOM 346 C PHE A 565 -5.785 4.127 4.422 1.00 0.00 C ATOM 347 O PHE A 565 -5.783 3.795 5.608 1.00 0.00 O ATOM 348 CB PHE A 565 -4.034 3.464 2.760 1.00 0.00 C ATOM 349 CG PHE A 565 -3.436 2.356 1.941 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.135 1.135 2.518 1.00 0.00 C ATOM 351 CD2 PHE A 565 -3.175 2.538 0.592 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.584 0.114 1.767 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.624 1.519 -0.165 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.329 0.306 0.424 1.00 0.00 C ATOM 0 H PHE A 565 -6.113 3.620 1.410 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.396 2.131 3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -4.110 4.360 2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.360 3.700 3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.333 0.978 3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.404 3.485 0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.353 -0.834 2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.425 1.673 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.900 -0.491 -0.165 1.00 0.00 H new ATOM 364 N THR A 566 -6.108 5.348 4.011 1.00 0.00 N ATOM 365 CA THR A 566 -6.482 6.398 4.950 1.00 0.00 C ATOM 366 C THR A 566 -7.720 6.001 5.747 1.00 0.00 C ATOM 367 O THR A 566 -7.797 6.243 6.953 1.00 0.00 O ATOM 368 CB THR A 566 -6.742 7.708 4.205 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.449 7.467 3.001 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.475 8.456 3.851 1.00 0.00 C ATOM 0 H THR A 566 -6.118 5.635 3.032 1.00 0.00 H new ATOM 0 HA THR A 566 -5.654 6.540 5.645 1.00 0.00 H new ATOM 0 HB THR A 566 -7.327 8.321 4.891 1.00 0.00 H new ATOM 0 HG1 THR A 566 -7.607 8.317 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.730 9.376 3.324 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.929 8.700 4.763 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.851 7.832 3.211 1.00 0.00 H new ATOM 378 N THR A 567 -8.686 5.393 5.067 1.00 0.00 N ATOM 379 CA THR A 567 -9.922 4.965 5.712 1.00 0.00 C ATOM 380 C THR A 567 -9.643 4.015 6.876 1.00 0.00 C ATOM 381 O THR A 567 -10.483 3.842 7.758 1.00 0.00 O ATOM 382 CB THR A 567 -10.840 4.284 4.697 1.00 0.00 C ATOM 383 OG1 THR A 567 -10.089 3.497 3.789 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.664 5.260 3.886 1.00 0.00 C ATOM 0 H THR A 567 -8.637 5.185 4.070 1.00 0.00 H new ATOM 0 HA THR A 567 -10.415 5.853 6.107 1.00 0.00 H new ATOM 0 HB THR A 567 -11.516 3.667 5.289 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.768 4.061 3.055 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.293 4.711 3.185 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.293 5.848 4.554 1.00 0.00 H new ATOM 0 HG23 THR A 567 -11.000 5.925 3.333 1.00 0.00 H new ATOM 392 N GLN A 568 -8.464 3.396 6.871 1.00 0.00 N ATOM 393 CA GLN A 568 -8.095 2.463 7.930 1.00 0.00 C ATOM 394 C GLN A 568 -7.061 3.075 8.876 1.00 0.00 C ATOM 395 O GLN A 568 -6.813 2.548 9.960 1.00 0.00 O ATOM 396 CB GLN A 568 -7.541 1.178 7.317 1.00 0.00 C ATOM 397 CG GLN A 568 -7.235 0.094 8.338 1.00 0.00 C ATOM 398 CD GLN A 568 -8.141 -1.114 8.198 1.00 0.00 C ATOM 399 OE1 GLN A 568 -7.688 -2.210 7.870 1.00 0.00 O ATOM 400 NE2 GLN A 568 -9.431 -0.918 8.446 1.00 0.00 N ATOM 0 H GLN A 568 -7.753 3.523 6.150 1.00 0.00 H new ATOM 0 HA GLN A 568 -8.990 2.237 8.509 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -8.260 0.791 6.595 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -6.630 1.413 6.766 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -6.197 -0.221 8.228 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -7.338 0.506 9.342 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -9.764 0.008 8.715 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -10.089 -1.693 8.367 1.00 0.00 H new ATOM 409 N GLY A 569 -6.464 4.188 8.463 1.00 0.00 N ATOM 410 CA GLY A 569 -5.470 4.846 9.292 1.00 0.00 C ATOM 411 C GLY A 569 -4.056 4.628 8.790 1.00 0.00 C ATOM 412 O GLY A 569 -3.104 4.641 9.569 1.00 0.00 O ATOM 0 H GLY A 569 -6.650 4.646 7.571 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.679 5.915 9.324 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.550 4.474 10.314 1.00 0.00 H new ATOM 416 N LEU A 570 -3.922 4.424 7.485 1.00 0.00 N ATOM 417 CA LEU A 570 -2.617 4.201 6.873 1.00 0.00 C ATOM 418 C LEU A 570 -2.302 5.299 5.861 1.00 0.00 C ATOM 419 O LEU A 570 -2.994 5.444 4.854 1.00 0.00 O ATOM 420 CB LEU A 570 -2.585 2.829 6.196 1.00 0.00 C ATOM 421 CG LEU A 570 -2.870 1.644 7.124 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.187 0.982 6.756 1.00 0.00 C ATOM 423 CD2 LEU A 570 -1.735 0.633 7.069 1.00 0.00 C ATOM 0 H LEU A 570 -4.703 4.408 6.829 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.857 4.229 7.654 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -3.316 2.822 5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.605 2.688 5.741 1.00 0.00 H new ATOM 0 HG LEU A 570 -2.945 2.021 8.144 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.372 0.143 7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -4.997 1.706 6.849 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -4.139 0.622 5.728 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -1.958 -0.200 7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.626 0.263 6.049 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -0.807 1.111 7.383 1.00 0.00 H new ATOM 435 N THR A 571 -1.261 6.077 6.142 1.00 0.00 N ATOM 436 CA THR A 571 -0.868 7.171 5.257 1.00 0.00 C ATOM 437 C THR A 571 0.570 7.009 4.765 1.00 0.00 C ATOM 438 O THR A 571 0.911 7.456 3.670 1.00 0.00 O ATOM 439 CB THR A 571 -1.024 8.516 5.976 1.00 0.00 C ATOM 440 OG1 THR A 571 -1.369 8.324 7.336 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.081 9.405 5.356 1.00 0.00 C ATOM 0 H THR A 571 -0.676 5.972 6.971 1.00 0.00 H new ATOM 0 HA THR A 571 -1.526 7.145 4.388 1.00 0.00 H new ATOM 0 HB THR A 571 -0.055 9.007 5.882 1.00 0.00 H new ATOM 0 HG1 THR A 571 -1.462 9.195 7.776 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.141 10.341 5.912 1.00 0.00 H new ATOM 0 HG22 THR A 571 -1.817 9.615 4.319 1.00 0.00 H new ATOM 0 HG23 THR A 571 -3.046 8.900 5.390 1.00 0.00 H new ATOM 449 N THR A 572 1.412 6.378 5.578 1.00 0.00 N ATOM 450 CA THR A 572 2.811 6.173 5.213 1.00 0.00 C ATOM 451 C THR A 572 3.051 4.753 4.719 1.00 0.00 C ATOM 452 O THR A 572 2.373 3.815 5.139 1.00 0.00 O ATOM 453 CB THR A 572 3.729 6.459 6.407 1.00 0.00 C ATOM 454 OG1 THR A 572 3.893 5.294 7.206 1.00 0.00 O ATOM 455 CG2 THR A 572 3.228 7.572 7.305 1.00 0.00 C ATOM 0 H THR A 572 1.152 6.001 6.490 1.00 0.00 H new ATOM 0 HA THR A 572 3.042 6.868 4.405 1.00 0.00 H new ATOM 0 HB THR A 572 4.676 6.775 5.970 1.00 0.00 H new ATOM 0 HG1 THR A 572 3.682 5.505 8.139 1.00 0.00 H new ATOM 0 HG21 THR A 572 3.928 7.718 8.128 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.146 8.494 6.730 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.249 7.305 7.704 1.00 0.00 H new ATOM 463 N ILE A 573 4.035 4.597 3.838 1.00 0.00 N ATOM 464 CA ILE A 573 4.375 3.285 3.308 1.00 0.00 C ATOM 465 C ILE A 573 4.928 2.407 4.422 1.00 0.00 C ATOM 466 O ILE A 573 4.614 1.220 4.513 1.00 0.00 O ATOM 467 CB ILE A 573 5.407 3.383 2.162 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.311 2.163 1.248 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.824 3.521 2.707 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.354 2.154 0.151 1.00 0.00 C ATOM 0 H ILE A 573 4.608 5.361 3.479 1.00 0.00 H new ATOM 0 HA ILE A 573 3.465 2.842 2.904 1.00 0.00 H new ATOM 0 HB ILE A 573 5.177 4.277 1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.417 1.259 1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.319 2.132 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.528 3.588 1.878 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.894 4.423 3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.065 2.651 3.318 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.230 1.261 -0.462 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.235 3.041 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.349 2.154 0.595 1.00 0.00 H new ATOM 482 N TYR A 574 5.757 3.012 5.268 1.00 0.00 N ATOM 483 CA TYR A 574 6.364 2.301 6.386 1.00 0.00 C ATOM 484 C TYR A 574 5.297 1.633 7.246 1.00 0.00 C ATOM 485 O TYR A 574 5.506 0.541 7.774 1.00 0.00 O ATOM 486 CB TYR A 574 7.199 3.260 7.238 1.00 0.00 C ATOM 487 CG TYR A 574 8.402 3.825 6.516 1.00 0.00 C ATOM 488 CD1 TYR A 574 8.768 5.155 6.677 1.00 0.00 C ATOM 489 CD2 TYR A 574 9.169 3.030 5.674 1.00 0.00 C ATOM 490 CE1 TYR A 574 9.867 5.677 6.019 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.269 3.543 5.015 1.00 0.00 C ATOM 492 CZ TYR A 574 10.613 4.867 5.190 1.00 0.00 C ATOM 493 OH TYR A 574 11.708 5.383 4.535 1.00 0.00 O ATOM 0 H TYR A 574 6.023 3.994 5.199 1.00 0.00 H new ATOM 0 HA TYR A 574 7.017 1.528 5.982 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.566 4.083 7.569 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.536 2.737 8.133 1.00 0.00 H new ATOM 0 HD1 TYR A 574 8.185 5.792 7.326 1.00 0.00 H new ATOM 0 HD2 TYR A 574 8.901 1.993 5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 574 10.139 6.713 6.154 1.00 0.00 H new ATOM 0 HE2 TYR A 574 10.857 2.911 4.366 1.00 0.00 H new ATOM 0 HH TYR A 574 12.125 4.682 3.992 1.00 0.00 H new ATOM 503 N GLN A 575 4.151 2.295 7.381 1.00 0.00 N ATOM 504 CA GLN A 575 3.052 1.758 8.175 1.00 0.00 C ATOM 505 C GLN A 575 2.622 0.387 7.656 1.00 0.00 C ATOM 506 O GLN A 575 2.082 -0.428 8.405 1.00 0.00 O ATOM 507 CB GLN A 575 1.861 2.721 8.156 1.00 0.00 C ATOM 508 CG GLN A 575 1.433 3.184 9.538 1.00 0.00 C ATOM 509 CD GLN A 575 2.075 4.498 9.938 1.00 0.00 C ATOM 510 OE1 GLN A 575 3.299 4.626 9.949 1.00 0.00 O ATOM 511 NE2 GLN A 575 1.249 5.484 10.268 1.00 0.00 N ATOM 0 H GLN A 575 3.960 3.201 6.952 1.00 0.00 H new ATOM 0 HA GLN A 575 3.402 1.644 9.201 1.00 0.00 H new ATOM 0 HB2 GLN A 575 2.118 3.592 7.553 1.00 0.00 H new ATOM 0 HB3 GLN A 575 1.017 2.233 7.668 1.00 0.00 H new ATOM 0 HG2 GLN A 575 0.349 3.292 9.561 1.00 0.00 H new ATOM 0 HG3 GLN A 575 1.693 2.419 10.270 1.00 0.00 H new ATOM 0 HE21 GLN A 575 0.240 5.334 10.245 1.00 0.00 H new ATOM 0 HE22 GLN A 575 1.623 6.392 10.545 1.00 0.00 H new ATOM 520 N ILE A 576 2.865 0.138 6.372 1.00 0.00 N ATOM 521 CA ILE A 576 2.501 -1.135 5.758 1.00 0.00 C ATOM 522 C ILE A 576 3.733 -1.889 5.260 1.00 0.00 C ATOM 523 O ILE A 576 3.618 -2.829 4.476 1.00 0.00 O ATOM 524 CB ILE A 576 1.522 -0.937 4.583 1.00 0.00 C ATOM 525 CG1 ILE A 576 2.165 -0.100 3.477 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.241 -0.284 5.070 1.00 0.00 C ATOM 527 CD1 ILE A 576 1.253 0.122 2.289 1.00 0.00 C ATOM 0 H ILE A 576 3.312 0.800 5.738 1.00 0.00 H new ATOM 0 HA ILE A 576 2.012 -1.724 6.533 1.00 0.00 H new ATOM 0 HB ILE A 576 1.278 -1.915 4.169 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.459 0.866 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 576 3.076 -0.594 3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.441 -0.150 4.230 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.228 -0.919 5.821 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.471 0.687 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.770 0.723 1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.979 -0.840 1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.353 0.643 2.614 1.00 0.00 H new ATOM 539 N GLU A 577 4.912 -1.473 5.717 1.00 0.00 N ATOM 540 CA GLU A 577 6.161 -2.113 5.311 1.00 0.00 C ATOM 541 C GLU A 577 6.091 -3.631 5.482 1.00 0.00 C ATOM 542 O GLU A 577 6.782 -4.374 4.785 1.00 0.00 O ATOM 543 CB GLU A 577 7.329 -1.550 6.123 1.00 0.00 C ATOM 544 CG GLU A 577 8.680 -2.125 5.725 1.00 0.00 C ATOM 545 CD GLU A 577 9.840 -1.302 6.250 1.00 0.00 C ATOM 546 OE1 GLU A 577 10.172 -0.276 5.619 1.00 0.00 O ATOM 547 OE2 GLU A 577 10.416 -1.682 7.290 1.00 0.00 O ATOM 0 H GLU A 577 5.029 -0.696 6.368 1.00 0.00 H new ATOM 0 HA GLU A 577 6.319 -1.899 4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.355 -0.467 6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 577 7.155 -1.750 7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 577 8.762 -3.144 6.102 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.741 -2.181 4.638 1.00 0.00 H new ATOM 554 N HIS A 578 5.256 -4.085 6.413 1.00 0.00 N ATOM 555 CA HIS A 578 5.103 -5.514 6.669 1.00 0.00 C ATOM 556 C HIS A 578 3.663 -5.964 6.429 1.00 0.00 C ATOM 557 O HIS A 578 3.195 -6.926 7.038 1.00 0.00 O ATOM 558 CB HIS A 578 5.515 -5.842 8.106 1.00 0.00 C ATOM 559 CG HIS A 578 6.969 -5.617 8.380 1.00 0.00 C ATOM 560 ND1 HIS A 578 7.779 -4.577 8.072 1.00 0.00 N flip ATOM 561 CD2 HIS A 578 7.759 -6.529 9.049 1.00 0.00 C flip ATOM 562 CE1 HIS A 578 9.028 -4.876 8.556 1.00 0.00 C flip ATOM 563 NE2 HIS A 578 8.990 -6.058 9.142 1.00 0.00 N flip ATOM 0 H HIS A 578 4.677 -3.486 7.001 1.00 0.00 H new ATOM 0 HA HIS A 578 5.752 -6.050 5.977 1.00 0.00 H new ATOM 0 HB2 HIS A 578 4.926 -5.233 8.792 1.00 0.00 H new ATOM 0 HB3 HIS A 578 5.271 -6.883 8.316 1.00 0.00 H new ATOM 0 HD2 HIS A 578 7.424 -7.480 9.436 1.00 0.00 H new ATOM 0 HE1 HIS A 578 9.901 -4.246 8.471 1.00 0.00 H new ATOM 0 HE2 HIS A 578 9.777 -6.528 9.590 1.00 0.00 H new ATOM 572 N TYR A 579 2.966 -5.259 5.545 1.00 0.00 N ATOM 573 CA TYR A 579 1.579 -5.582 5.232 1.00 0.00 C ATOM 574 C TYR A 579 1.453 -6.819 4.354 1.00 0.00 C ATOM 575 O TYR A 579 2.248 -7.041 3.442 1.00 0.00 O ATOM 576 CB TYR A 579 0.893 -4.400 4.550 1.00 0.00 C ATOM 577 CG TYR A 579 -0.078 -3.675 5.447 1.00 0.00 C ATOM 578 CD1 TYR A 579 -1.263 -3.162 4.941 1.00 0.00 C ATOM 579 CD2 TYR A 579 0.179 -3.521 6.803 1.00 0.00 C ATOM 580 CE1 TYR A 579 -2.167 -2.516 5.757 1.00 0.00 C ATOM 581 CE2 TYR A 579 -0.719 -2.872 7.629 1.00 0.00 C ATOM 582 CZ TYR A 579 -1.893 -2.373 7.102 1.00 0.00 C ATOM 583 OH TYR A 579 -2.798 -1.733 7.920 1.00 0.00 O ATOM 0 H TYR A 579 3.339 -4.460 5.032 1.00 0.00 H new ATOM 0 HA TYR A 579 1.087 -5.796 6.181 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.652 -3.698 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.364 -4.757 3.666 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -1.481 -3.271 3.889 1.00 0.00 H new ATOM 0 HD2 TYR A 579 1.095 -3.915 7.219 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -3.085 -2.124 5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -0.503 -2.756 8.681 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.434 -1.675 8.828 1.00 0.00 H new ATOM 593 N SER A 580 0.421 -7.603 4.636 1.00 0.00 N ATOM 594 CA SER A 580 0.133 -8.812 3.881 1.00 0.00 C ATOM 595 C SER A 580 -0.985 -8.546 2.885 1.00 0.00 C ATOM 596 O SER A 580 -1.663 -7.521 2.965 1.00 0.00 O ATOM 597 CB SER A 580 -0.288 -9.936 4.829 1.00 0.00 C ATOM 598 OG SER A 580 -1.634 -9.763 5.250 1.00 0.00 O ATOM 0 H SER A 580 -0.238 -7.418 5.393 1.00 0.00 H new ATOM 0 HA SER A 580 1.033 -9.113 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.179 -10.899 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.370 -9.951 5.698 1.00 0.00 H new ATOM 0 HG SER A 580 -1.662 -9.144 6.009 1.00 0.00 H new ATOM 604 N MET A 581 -1.202 -9.476 1.964 1.00 0.00 N ATOM 605 CA MET A 581 -2.272 -9.323 0.990 1.00 0.00 C ATOM 606 C MET A 581 -3.613 -9.262 1.716 1.00 0.00 C ATOM 607 O MET A 581 -4.559 -8.620 1.256 1.00 0.00 O ATOM 608 CB MET A 581 -2.256 -10.478 -0.014 1.00 0.00 C ATOM 609 CG MET A 581 -2.123 -10.025 -1.458 1.00 0.00 C ATOM 610 SD MET A 581 -3.043 -11.072 -2.602 1.00 0.00 S ATOM 611 CE MET A 581 -3.362 -9.918 -3.933 1.00 0.00 C ATOM 0 H MET A 581 -0.658 -10.334 1.872 1.00 0.00 H new ATOM 0 HA MET A 581 -2.122 -8.396 0.437 1.00 0.00 H new ATOM 0 HB2 MET A 581 -1.429 -11.146 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 581 -3.174 -11.055 0.094 1.00 0.00 H new ATOM 0 HG2 MET A 581 -2.477 -8.998 -1.547 1.00 0.00 H new ATOM 0 HG3 MET A 581 -1.070 -10.024 -1.739 1.00 0.00 H new ATOM 0 HE1 MET A 581 -3.244 -10.425 -4.891 1.00 0.00 H new ATOM 0 HE2 MET A 581 -4.380 -9.537 -3.848 1.00 0.00 H new ATOM 0 HE3 MET A 581 -2.657 -9.089 -3.872 1.00 0.00 H new ATOM 621 N ASP A 582 -3.674 -9.926 2.871 1.00 0.00 N ATOM 622 CA ASP A 582 -4.881 -9.943 3.685 1.00 0.00 C ATOM 623 C ASP A 582 -5.160 -8.558 4.257 1.00 0.00 C ATOM 624 O ASP A 582 -6.255 -8.023 4.097 1.00 0.00 O ATOM 625 CB ASP A 582 -4.745 -10.961 4.819 1.00 0.00 C ATOM 626 CG ASP A 582 -6.088 -11.392 5.375 1.00 0.00 C ATOM 627 OD1 ASP A 582 -6.578 -12.469 4.977 1.00 0.00 O ATOM 628 OD2 ASP A 582 -6.650 -10.651 6.209 1.00 0.00 O ATOM 0 H ASP A 582 -2.897 -10.459 3.261 1.00 0.00 H new ATOM 0 HA ASP A 582 -5.718 -10.233 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -4.208 -11.837 4.455 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -4.145 -10.530 5.620 1.00 0.00 H new ATOM 633 N ASP A 583 -4.159 -7.974 4.918 1.00 0.00 N ATOM 634 CA ASP A 583 -4.310 -6.640 5.497 1.00 0.00 C ATOM 635 C ASP A 583 -4.698 -5.638 4.419 1.00 0.00 C ATOM 636 O ASP A 583 -5.605 -4.826 4.601 1.00 0.00 O ATOM 637 CB ASP A 583 -3.011 -6.188 6.173 1.00 0.00 C ATOM 638 CG ASP A 583 -2.521 -7.180 7.210 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.251 -7.417 8.196 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.408 -7.720 7.036 1.00 0.00 O ATOM 0 H ASP A 583 -3.244 -8.400 5.064 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.098 -6.686 6.248 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.240 -6.049 5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.170 -5.220 6.648 1.00 0.00 H new ATOM 645 N LEU A 584 -3.999 -5.710 3.291 1.00 0.00 N ATOM 646 CA LEU A 584 -4.250 -4.821 2.168 1.00 0.00 C ATOM 647 C LEU A 584 -5.693 -4.979 1.680 1.00 0.00 C ATOM 648 O LEU A 584 -6.359 -4.004 1.299 1.00 0.00 O ATOM 649 CB LEU A 584 -3.256 -5.129 1.043 1.00 0.00 C ATOM 650 CG LEU A 584 -2.589 -3.904 0.422 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.666 -4.308 -0.720 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.643 -2.920 -0.053 1.00 0.00 C ATOM 0 H LEU A 584 -3.248 -6.382 3.132 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.113 -3.787 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.481 -5.788 1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.776 -5.678 0.258 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.980 -3.417 1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.203 -3.418 -1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.891 -4.975 -0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.243 -4.821 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.156 -2.050 -0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.277 -3.398 -0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.253 -2.604 0.793 1.00 0.00 H new ATOM 664 N ALA A 585 -6.179 -6.217 1.718 1.00 0.00 N ATOM 665 CA ALA A 585 -7.544 -6.510 1.310 1.00 0.00 C ATOM 666 C ALA A 585 -8.522 -6.049 2.385 1.00 0.00 C ATOM 667 O ALA A 585 -9.644 -5.638 2.088 1.00 0.00 O ATOM 668 CB ALA A 585 -7.710 -7.998 1.041 1.00 0.00 C ATOM 0 H ALA A 585 -5.646 -7.030 2.027 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.758 -5.969 0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.737 -8.200 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.029 -8.302 0.246 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.483 -8.559 1.947 1.00 0.00 H new ATOM 674 N SER A 586 -8.077 -6.111 3.640 1.00 0.00 N ATOM 675 CA SER A 586 -8.900 -5.691 4.768 1.00 0.00 C ATOM 676 C SER A 586 -9.254 -4.216 4.640 1.00 0.00 C ATOM 677 O SER A 586 -10.397 -3.819 4.861 1.00 0.00 O ATOM 678 CB SER A 586 -8.167 -5.943 6.087 1.00 0.00 C ATOM 679 OG SER A 586 -9.080 -6.226 7.132 1.00 0.00 O ATOM 0 H SER A 586 -7.150 -6.449 3.899 1.00 0.00 H new ATOM 0 HA SER A 586 -9.820 -6.276 4.763 1.00 0.00 H new ATOM 0 HB2 SER A 586 -7.475 -6.777 5.969 1.00 0.00 H new ATOM 0 HB3 SER A 586 -7.571 -5.069 6.348 1.00 0.00 H new ATOM 0 HG SER A 586 -8.586 -6.385 7.964 1.00 0.00 H new ATOM 685 N LEU A 587 -8.266 -3.413 4.261 1.00 0.00 N ATOM 686 CA LEU A 587 -8.483 -1.980 4.079 1.00 0.00 C ATOM 687 C LEU A 587 -9.500 -1.743 2.969 1.00 0.00 C ATOM 688 O LEU A 587 -10.091 -0.667 2.877 1.00 0.00 O ATOM 689 CB LEU A 587 -7.179 -1.248 3.740 1.00 0.00 C ATOM 690 CG LEU A 587 -5.889 -1.937 4.181 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.687 -1.075 3.834 1.00 0.00 C ATOM 692 CD2 LEU A 587 -5.925 -2.236 5.672 1.00 0.00 C ATOM 0 H LEU A 587 -7.313 -3.726 4.075 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.862 -1.583 5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -7.138 -1.101 2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -7.213 -0.258 4.195 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.800 -2.883 3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.774 -1.578 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.654 -0.914 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.769 -0.114 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -4.998 -2.727 5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -6.035 -1.305 6.227 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.768 -2.891 5.891 1.00 0.00 H new ATOM 704 N LYS A 588 -9.696 -2.769 2.132 1.00 0.00 N ATOM 705 CA LYS A 588 -10.639 -2.723 1.016 1.00 0.00 C ATOM 706 C LYS A 588 -9.940 -2.437 -0.309 1.00 0.00 C ATOM 707 O LYS A 588 -10.588 -2.024 -1.271 1.00 0.00 O ATOM 708 CB LYS A 588 -11.737 -1.686 1.259 1.00 0.00 C ATOM 709 CG LYS A 588 -12.999 -1.930 0.448 1.00 0.00 C ATOM 710 CD LYS A 588 -13.923 -0.725 0.480 1.00 0.00 C ATOM 711 CE LYS A 588 -14.859 -0.708 -0.718 1.00 0.00 C ATOM 712 NZ LYS A 588 -14.337 0.149 -1.818 1.00 0.00 N ATOM 0 H LYS A 588 -9.201 -3.657 2.213 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.096 -3.711 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -11.992 -1.682 2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.348 -0.696 1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -12.731 -2.157 -0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.522 -2.802 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -14.508 -0.738 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -13.330 0.189 0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -14.998 -1.725 -1.085 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -15.839 -0.344 -0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -14.820 -0.094 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -14.511 1.149 -1.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -13.315 -0.008 -1.925 1.00 0.00 H new ATOM 726 N ILE A 589 -8.626 -2.666 -0.381 1.00 0.00 N ATOM 727 CA ILE A 589 -7.911 -2.430 -1.628 1.00 0.00 C ATOM 728 C ILE A 589 -8.167 -3.579 -2.606 1.00 0.00 C ATOM 729 O ILE A 589 -7.969 -4.747 -2.268 1.00 0.00 O ATOM 730 CB ILE A 589 -6.393 -2.244 -1.399 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.128 -0.861 -0.799 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.622 -2.410 -2.703 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.764 -0.889 0.668 1.00 0.00 C ATOM 0 H ILE A 589 -8.052 -3.006 0.390 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.290 -1.502 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.049 -3.010 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.321 -0.383 -1.354 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.016 -0.242 -0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.557 -2.275 -2.516 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.796 -3.409 -3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -5.961 -1.666 -3.423 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.591 0.128 1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.579 -1.336 1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.858 -1.479 0.807 1.00 0.00 H new ATOM 745 N PRO A 590 -8.627 -3.262 -3.829 1.00 0.00 N ATOM 746 CA PRO A 590 -8.929 -4.270 -4.852 1.00 0.00 C ATOM 747 C PRO A 590 -7.768 -5.225 -5.094 1.00 0.00 C ATOM 748 O PRO A 590 -6.607 -4.851 -4.953 1.00 0.00 O ATOM 749 CB PRO A 590 -9.211 -3.433 -6.102 1.00 0.00 C ATOM 750 CG PRO A 590 -9.677 -2.121 -5.574 1.00 0.00 C ATOM 751 CD PRO A 590 -8.900 -1.894 -4.308 1.00 0.00 C ATOM 0 HA PRO A 590 -9.759 -4.912 -4.557 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.316 -3.319 -6.714 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -9.970 -3.900 -6.730 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -9.496 -1.323 -6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -10.749 -2.136 -5.378 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -7.979 -1.342 -4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.474 -1.320 -3.581 1.00 0.00 H new ATOM 759 N GLU A 591 -8.091 -6.463 -5.458 1.00 0.00 N ATOM 760 CA GLU A 591 -7.074 -7.474 -5.718 1.00 0.00 C ATOM 761 C GLU A 591 -6.176 -7.063 -6.879 1.00 0.00 C ATOM 762 O GLU A 591 -5.000 -7.425 -6.926 1.00 0.00 O ATOM 763 CB GLU A 591 -7.732 -8.822 -6.022 1.00 0.00 C ATOM 764 CG GLU A 591 -6.916 -10.016 -5.555 1.00 0.00 C ATOM 765 CD GLU A 591 -6.100 -10.637 -6.671 1.00 0.00 C ATOM 766 OE1 GLU A 591 -4.934 -10.226 -6.853 1.00 0.00 O ATOM 767 OE2 GLU A 591 -6.625 -11.534 -7.364 1.00 0.00 O ATOM 0 H GLU A 591 -9.050 -6.789 -5.579 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.458 -7.568 -4.824 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.712 -8.854 -5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -7.896 -8.903 -7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -6.248 -9.703 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -7.586 -10.768 -5.138 1.00 0.00 H new ATOM 774 N GLN A 592 -6.737 -6.307 -7.815 1.00 0.00 N ATOM 775 CA GLN A 592 -5.988 -5.848 -8.980 1.00 0.00 C ATOM 776 C GLN A 592 -4.939 -4.805 -8.593 1.00 0.00 C ATOM 777 O GLN A 592 -4.010 -4.538 -9.355 1.00 0.00 O ATOM 778 CB GLN A 592 -6.940 -5.265 -10.025 1.00 0.00 C ATOM 779 CG GLN A 592 -6.557 -5.609 -11.455 1.00 0.00 C ATOM 780 CD GLN A 592 -7.019 -4.562 -12.450 1.00 0.00 C ATOM 781 OE1 GLN A 592 -7.449 -3.474 -12.069 1.00 0.00 O ATOM 782 NE2 GLN A 592 -6.933 -4.888 -13.734 1.00 0.00 N ATOM 0 H GLN A 592 -7.709 -5.998 -7.791 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.471 -6.709 -9.403 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -7.948 -5.630 -9.830 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -6.967 -4.181 -9.915 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -5.474 -5.716 -11.522 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -6.989 -6.574 -11.721 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -6.570 -5.802 -14.005 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -7.230 -4.225 -14.450 1.00 0.00 H new ATOM 791 N PHE A 593 -5.094 -4.214 -7.411 1.00 0.00 N ATOM 792 CA PHE A 593 -4.158 -3.198 -6.940 1.00 0.00 C ATOM 793 C PHE A 593 -3.427 -3.657 -5.682 1.00 0.00 C ATOM 794 O PHE A 593 -2.253 -3.342 -5.486 1.00 0.00 O ATOM 795 CB PHE A 593 -4.895 -1.887 -6.664 1.00 0.00 C ATOM 796 CG PHE A 593 -5.800 -1.460 -7.784 1.00 0.00 C ATOM 797 CD1 PHE A 593 -5.329 -1.392 -9.085 1.00 0.00 C ATOM 798 CD2 PHE A 593 -7.121 -1.127 -7.535 1.00 0.00 C ATOM 799 CE1 PHE A 593 -6.160 -0.999 -10.118 1.00 0.00 C ATOM 800 CE2 PHE A 593 -7.957 -0.735 -8.563 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.476 -0.671 -9.856 1.00 0.00 C ATOM 0 H PHE A 593 -5.856 -4.420 -6.765 1.00 0.00 H new ATOM 0 HA PHE A 593 -3.418 -3.038 -7.724 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -5.484 -1.995 -5.753 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.163 -1.100 -6.479 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -4.301 -1.649 -9.295 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -7.502 -1.174 -6.526 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -5.781 -0.949 -11.128 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -8.985 -0.479 -8.356 1.00 0.00 H new ATOM 0 HZ PHE A 593 -8.128 -0.365 -10.661 1.00 0.00 H new ATOM 811 N ARG A 594 -4.125 -4.398 -4.826 1.00 0.00 N ATOM 812 CA ARG A 594 -3.536 -4.891 -3.586 1.00 0.00 C ATOM 813 C ARG A 594 -2.288 -5.722 -3.868 1.00 0.00 C ATOM 814 O ARG A 594 -1.313 -5.668 -3.119 1.00 0.00 O ATOM 815 CB ARG A 594 -4.566 -5.705 -2.787 1.00 0.00 C ATOM 816 CG ARG A 594 -4.505 -7.208 -3.022 1.00 0.00 C ATOM 817 CD ARG A 594 -5.553 -7.943 -2.200 1.00 0.00 C ATOM 818 NE ARG A 594 -6.913 -7.536 -2.553 1.00 0.00 N ATOM 819 CZ ARG A 594 -7.998 -8.251 -2.266 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.891 -9.405 -1.621 1.00 0.00 N ATOM 821 NH2 ARG A 594 -9.196 -7.808 -2.625 1.00 0.00 N ATOM 0 H ARG A 594 -5.098 -4.670 -4.968 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.237 -4.032 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -4.419 -5.510 -1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.565 -5.351 -3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -4.658 -7.418 -4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -3.513 -7.578 -2.763 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -5.445 -9.017 -2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -5.381 -7.753 -1.141 1.00 0.00 H new ATOM 0 HE ARG A 594 -7.037 -6.653 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -6.973 -9.750 -1.342 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.727 -9.948 -1.404 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -9.284 -6.921 -3.120 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -10.029 -8.355 -2.406 1.00 0.00 H new ATOM 835 N HIS A 595 -2.321 -6.486 -4.955 1.00 0.00 N ATOM 836 CA HIS A 595 -1.188 -7.321 -5.332 1.00 0.00 C ATOM 837 C HIS A 595 -0.008 -6.456 -5.763 1.00 0.00 C ATOM 838 O HIS A 595 1.113 -6.638 -5.288 1.00 0.00 O ATOM 839 CB HIS A 595 -1.578 -8.277 -6.459 1.00 0.00 C ATOM 840 CG HIS A 595 -0.914 -9.616 -6.363 1.00 0.00 C ATOM 841 ND1 HIS A 595 -0.662 -10.403 -5.291 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.423 -10.294 -7.458 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 -0.029 -11.530 -5.754 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 0.102 -11.441 -7.065 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.118 -6.544 -5.588 1.00 0.00 H new ATOM 0 HA HIS A 595 -0.892 -7.909 -4.463 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.659 -8.415 -6.450 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -1.323 -7.821 -7.416 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.461 -9.942 -8.478 1.00 0.00 H new ATOM 0 HE1 HIS A 595 0.307 -12.356 -5.145 1.00 0.00 H new ATOM 0 HE2 HIS A 595 0.535 -12.138 -7.671 1.00 0.00 H new ATOM 853 N ALA A 596 -0.269 -5.507 -6.658 1.00 0.00 N ATOM 854 CA ALA A 596 0.772 -4.608 -7.139 1.00 0.00 C ATOM 855 C ALA A 596 1.365 -3.816 -5.983 1.00 0.00 C ATOM 856 O ALA A 596 2.583 -3.767 -5.804 1.00 0.00 O ATOM 857 CB ALA A 596 0.214 -3.669 -8.200 1.00 0.00 C ATOM 0 H ALA A 596 -1.190 -5.342 -7.063 1.00 0.00 H new ATOM 0 HA ALA A 596 1.565 -5.205 -7.590 1.00 0.00 H new ATOM 0 HB1 ALA A 596 1.004 -3.004 -8.549 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.166 -4.252 -9.039 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.596 -3.078 -7.773 1.00 0.00 H new ATOM 863 N ILE A 597 0.489 -3.210 -5.192 1.00 0.00 N ATOM 864 CA ILE A 597 0.910 -2.431 -4.037 1.00 0.00 C ATOM 865 C ILE A 597 1.657 -3.321 -3.048 1.00 0.00 C ATOM 866 O ILE A 597 2.742 -2.976 -2.580 1.00 0.00 O ATOM 867 CB ILE A 597 -0.296 -1.774 -3.332 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.098 -0.934 -4.329 1.00 0.00 C ATOM 869 CG2 ILE A 597 0.163 -0.913 -2.163 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.530 -0.695 -3.904 1.00 0.00 C ATOM 0 H ILE A 597 -0.521 -3.244 -5.331 1.00 0.00 H new ATOM 0 HA ILE A 597 1.572 -1.641 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 597 -0.937 -2.564 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.602 0.027 -4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.094 -1.433 -5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.704 -0.461 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.696 -1.533 -1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.826 -0.129 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -3.038 -0.093 -4.658 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.042 -1.651 -3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.543 -0.168 -2.950 1.00 0.00 H new ATOM 882 N TRP A 598 1.075 -4.481 -2.753 1.00 0.00 N ATOM 883 CA TRP A 598 1.688 -5.435 -1.836 1.00 0.00 C ATOM 884 C TRP A 598 3.081 -5.819 -2.321 1.00 0.00 C ATOM 885 O TRP A 598 4.023 -5.905 -1.532 1.00 0.00 O ATOM 886 CB TRP A 598 0.817 -6.688 -1.707 1.00 0.00 C ATOM 887 CG TRP A 598 1.357 -7.691 -0.735 1.00 0.00 C ATOM 888 CD1 TRP A 598 1.723 -7.461 0.561 1.00 0.00 C ATOM 889 CD2 TRP A 598 1.590 -9.083 -0.977 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.172 -8.625 1.137 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.100 -9.634 0.213 1.00 0.00 C ATOM 892 CE3 TRP A 598 1.418 -9.916 -2.087 1.00 0.00 C ATOM 893 CZ2 TRP A 598 2.437 -10.981 0.325 1.00 0.00 C ATOM 894 CZ3 TRP A 598 1.754 -11.253 -1.974 1.00 0.00 C ATOM 895 CH2 TRP A 598 2.258 -11.774 -0.776 1.00 0.00 C ATOM 0 H TRP A 598 0.179 -4.782 -3.137 1.00 0.00 H new ATOM 0 HA TRP A 598 1.773 -4.963 -0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.185 -6.394 -1.395 1.00 0.00 H new ATOM 0 HB3 TRP A 598 0.721 -7.157 -2.686 1.00 0.00 H new ATOM 0 HD1 TRP A 598 1.668 -6.505 1.060 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.505 -8.722 2.096 1.00 0.00 H new ATOM 0 HE3 TRP A 598 1.030 -9.523 -3.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 2.826 -11.385 1.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 1.625 -11.906 -2.824 1.00 0.00 H new ATOM 0 HH2 TRP A 598 2.511 -12.823 -0.720 1.00 0.00 H new ATOM 906 N LYS A 599 3.205 -6.036 -3.627 1.00 0.00 N ATOM 907 CA LYS A 599 4.486 -6.398 -4.222 1.00 0.00 C ATOM 908 C LYS A 599 5.515 -5.306 -3.962 1.00 0.00 C ATOM 909 O LYS A 599 6.661 -5.587 -3.607 1.00 0.00 O ATOM 910 CB LYS A 599 4.330 -6.624 -5.726 1.00 0.00 C ATOM 911 CG LYS A 599 3.931 -8.045 -6.090 1.00 0.00 C ATOM 912 CD LYS A 599 3.195 -8.093 -7.420 1.00 0.00 C ATOM 913 CE LYS A 599 4.131 -8.457 -8.561 1.00 0.00 C ATOM 914 NZ LYS A 599 4.582 -7.254 -9.315 1.00 0.00 N ATOM 0 H LYS A 599 2.435 -5.967 -4.292 1.00 0.00 H new ATOM 0 HA LYS A 599 4.831 -7.324 -3.763 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.579 -5.935 -6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 599 5.270 -6.382 -6.221 1.00 0.00 H new ATOM 0 HG2 LYS A 599 4.821 -8.672 -6.143 1.00 0.00 H new ATOM 0 HG3 LYS A 599 3.296 -8.458 -5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 599 2.387 -8.822 -7.364 1.00 0.00 H new ATOM 0 HD3 LYS A 599 2.737 -7.124 -7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 599 4.999 -8.983 -8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 599 3.625 -9.143 -9.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 5.218 -7.545 -10.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 3.756 -6.765 -9.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 5.087 -6.611 -8.673 1.00 0.00 H new ATOM 928 N GLY A 600 5.095 -4.057 -4.134 1.00 0.00 N ATOM 929 CA GLY A 600 5.989 -2.938 -3.904 1.00 0.00 C ATOM 930 C GLY A 600 6.492 -2.897 -2.474 1.00 0.00 C ATOM 931 O GLY A 600 7.670 -2.636 -2.231 1.00 0.00 O ATOM 0 H GLY A 600 4.153 -3.800 -4.428 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.837 -3.006 -4.585 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.471 -2.007 -4.133 1.00 0.00 H new ATOM 935 N ILE A 601 5.596 -3.160 -1.527 1.00 0.00 N ATOM 936 CA ILE A 601 5.957 -3.158 -0.115 1.00 0.00 C ATOM 937 C ILE A 601 6.970 -4.259 0.190 1.00 0.00 C ATOM 938 O ILE A 601 7.983 -4.020 0.848 1.00 0.00 O ATOM 939 CB ILE A 601 4.720 -3.354 0.788 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.631 -2.337 0.438 1.00 0.00 C ATOM 941 CG2 ILE A 601 5.109 -3.235 2.255 1.00 0.00 C ATOM 942 CD1 ILE A 601 4.043 -0.901 0.685 1.00 0.00 C ATOM 0 H ILE A 601 4.617 -3.377 -1.712 1.00 0.00 H new ATOM 0 HA ILE A 601 6.399 -2.184 0.096 1.00 0.00 H new ATOM 0 HB ILE A 601 4.323 -4.354 0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.360 -2.453 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.738 -2.556 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.226 -3.376 2.878 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.850 -3.997 2.498 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.530 -2.247 2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 601 3.223 -0.236 0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.286 -0.768 1.739 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.917 -0.664 0.079 1.00 0.00 H new ATOM 954 N LEU A 602 6.686 -5.465 -0.291 1.00 0.00 N ATOM 955 CA LEU A 602 7.568 -6.607 -0.070 1.00 0.00 C ATOM 956 C LEU A 602 8.965 -6.336 -0.620 1.00 0.00 C ATOM 957 O LEU A 602 9.967 -6.626 0.033 1.00 0.00 O ATOM 958 CB LEU A 602 6.985 -7.860 -0.723 1.00 0.00 C ATOM 959 CG LEU A 602 6.043 -8.675 0.165 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.404 -9.804 -0.629 1.00 0.00 C ATOM 961 CD2 LEU A 602 6.792 -9.225 1.370 1.00 0.00 C ATOM 0 H LEU A 602 5.851 -5.678 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 602 7.648 -6.767 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 602 6.446 -7.565 -1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 602 7.807 -8.502 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 602 5.251 -8.017 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.737 -10.373 0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 602 4.834 -9.388 -1.460 1.00 0.00 H new ATOM 0 HD13 LEU A 602 6.182 -10.462 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 602 6.107 -9.802 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.604 -9.868 1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.202 -8.399 1.952 1.00 0.00 H new ATOM 973 N ASP A 603 9.024 -5.780 -1.826 1.00 0.00 N ATOM 974 CA ASP A 603 10.300 -5.472 -2.465 1.00 0.00 C ATOM 975 C ASP A 603 11.160 -4.582 -1.573 1.00 0.00 C ATOM 976 O ASP A 603 12.388 -4.654 -1.606 1.00 0.00 O ATOM 977 CB ASP A 603 10.066 -4.789 -3.815 1.00 0.00 C ATOM 978 CG ASP A 603 10.984 -5.322 -4.898 1.00 0.00 C ATOM 979 OD1 ASP A 603 12.218 -5.222 -4.732 1.00 0.00 O ATOM 980 OD2 ASP A 603 10.469 -5.839 -5.912 1.00 0.00 O ATOM 0 H ASP A 603 8.204 -5.533 -2.381 1.00 0.00 H new ATOM 0 HA ASP A 603 10.831 -6.410 -2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 603 9.029 -4.934 -4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 603 10.220 -3.715 -3.708 1.00 0.00 H new