USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 449 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 581 MET CE :methyl -176:sc= -4.48! (180deg=-4.54!) USER MOD Set 1.2: A 595 HIS :FLIP no HD1:sc= -0.011 F(o=-6.7,f=-4.5) USER MOD Set 2.1: A 572 THR OG1 : rot -97:sc= 0.573 USER MOD Set 2.2: A 575 GLN : amide:sc= -0.732 X(o=-0.16,f=-0.085) USER MOD Set 3.1: A 548 SER OG : rot 180:sc= 1.32 USER MOD Set 3.2: A 551 SER OG : rot 83:sc= 1.19 USER MOD Single : A 547 CYS SG : rot 180:sc= 0 USER MOD Single : A 558 CYS SG : rot -103:sc= 0.697 USER MOD Single : A 559 SER OG : rot 180:sc= 0.00296 USER MOD Single : A 560 SER OG : rot 180:sc= 0 USER MOD Single : A 561 CYS SG : rot -38:sc= -0.36 USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot 34:sc= -0.165 USER MOD Single : A 567 THR OG1 : rot 62:sc= -1.1 USER MOD Single : A 568 GLN : amide:sc= -0.793 X(o=-0.79,f=-1) 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 : no HD1:sc= -0.431 X(o=-0.43,f=-0.0074) USER MOD Single : A 579 TYR OH : rot -7:sc= -4.85! USER MOD Single : A 580 SER OG : rot -78:sc= 1.3 USER MOD Single : A 586 SER OG : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 599 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 547 8.799 7.362 3.895 1.00 0.00 N ATOM 82 CA CYS A 547 8.040 7.259 2.655 1.00 0.00 C ATOM 83 C CYS A 547 6.539 7.300 2.929 1.00 0.00 C ATOM 84 O CYS A 547 6.056 6.728 3.907 1.00 0.00 O ATOM 85 CB CYS A 547 8.409 5.978 1.907 1.00 0.00 C ATOM 86 SG CYS A 547 9.682 6.205 0.642 1.00 0.00 S ATOM 0 HA CYS A 547 8.296 8.115 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 547 8.755 5.236 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 547 7.513 5.573 1.437 1.00 0.00 H new ATOM 0 HG CYS A 547 9.929 5.066 0.065 1.00 0.00 H new ATOM 92 N SER A 548 5.812 7.992 2.060 1.00 0.00 N ATOM 93 CA SER A 548 4.366 8.134 2.193 1.00 0.00 C ATOM 94 C SER A 548 3.629 7.265 1.182 1.00 0.00 C ATOM 95 O SER A 548 4.156 6.958 0.114 1.00 0.00 O ATOM 96 CB SER A 548 3.960 9.595 1.983 1.00 0.00 C ATOM 97 OG SER A 548 4.101 9.970 0.622 1.00 0.00 O ATOM 0 H SER A 548 6.205 8.468 1.248 1.00 0.00 H new ATOM 0 HA SER A 548 4.093 7.811 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 548 2.926 9.738 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.576 10.241 2.608 1.00 0.00 H new ATOM 0 HG SER A 548 3.835 10.907 0.512 1.00 0.00 H new ATOM 103 N ILE A 549 2.394 6.902 1.513 1.00 0.00 N ATOM 104 CA ILE A 549 1.573 6.101 0.614 1.00 0.00 C ATOM 105 C ILE A 549 1.281 6.892 -0.656 1.00 0.00 C ATOM 106 O ILE A 549 1.070 6.321 -1.726 1.00 0.00 O ATOM 107 CB ILE A 549 0.237 5.699 1.274 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.487 5.029 2.627 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.559 4.781 0.356 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.141 3.669 2.523 1.00 0.00 C ATOM 0 H ILE A 549 1.942 7.149 2.393 1.00 0.00 H new ATOM 0 HA ILE A 549 2.128 5.193 0.377 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.349 6.602 1.443 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.117 5.680 3.233 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.463 4.926 3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.498 4.508 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.769 5.297 -0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.019 3.880 0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.286 3.258 3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.502 3.001 1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.107 3.767 2.027 1.00 0.00 H new ATOM 122 N VAL A 550 1.272 8.219 -0.522 1.00 0.00 N ATOM 123 CA VAL A 550 1.010 9.108 -1.645 1.00 0.00 C ATOM 124 C VAL A 550 2.114 9.001 -2.695 1.00 0.00 C ATOM 125 O VAL A 550 1.840 8.818 -3.881 1.00 0.00 O ATOM 126 CB VAL A 550 0.893 10.571 -1.166 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.838 11.535 -2.343 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.326 10.740 -0.271 1.00 0.00 C ATOM 0 H VAL A 550 1.445 8.700 0.361 1.00 0.00 H new ATOM 0 HA VAL A 550 0.065 8.803 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 550 1.785 10.809 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.756 12.557 -1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.747 11.436 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.028 11.303 -2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.395 11.777 0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.225 10.476 -0.827 1.00 0.00 H new ATOM 0 HG23 VAL A 550 -0.233 10.089 0.598 1.00 0.00 H new ATOM 138 N SER A 551 3.362 9.097 -2.248 1.00 0.00 N ATOM 139 CA SER A 551 4.499 8.993 -3.154 1.00 0.00 C ATOM 140 C SER A 551 4.732 7.535 -3.523 1.00 0.00 C ATOM 141 O SER A 551 5.093 7.211 -4.656 1.00 0.00 O ATOM 142 CB SER A 551 5.755 9.578 -2.507 1.00 0.00 C ATOM 143 OG SER A 551 5.429 10.634 -1.619 1.00 0.00 O ATOM 0 H SER A 551 3.610 9.246 -1.270 1.00 0.00 H new ATOM 0 HA SER A 551 4.280 9.561 -4.058 1.00 0.00 H new ATOM 0 HB2 SER A 551 6.287 8.795 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 551 6.429 9.945 -3.281 1.00 0.00 H new ATOM 0 HG SER A 551 5.170 10.262 -0.750 1.00 0.00 H new ATOM 149 N PHE A 552 4.503 6.660 -2.551 1.00 0.00 N ATOM 150 CA PHE A 552 4.667 5.228 -2.746 1.00 0.00 C ATOM 151 C PHE A 552 3.703 4.722 -3.818 1.00 0.00 C ATOM 152 O PHE A 552 4.091 3.964 -4.706 1.00 0.00 O ATOM 153 CB PHE A 552 4.432 4.505 -1.414 1.00 0.00 C ATOM 154 CG PHE A 552 3.979 3.080 -1.551 1.00 0.00 C ATOM 155 CD1 PHE A 552 4.638 2.203 -2.397 1.00 0.00 C ATOM 156 CD2 PHE A 552 2.891 2.622 -0.830 1.00 0.00 C ATOM 157 CE1 PHE A 552 4.219 0.893 -2.520 1.00 0.00 C ATOM 158 CE2 PHE A 552 2.466 1.316 -0.947 1.00 0.00 C ATOM 159 CZ PHE A 552 3.131 0.448 -1.794 1.00 0.00 C ATOM 0 H PHE A 552 4.201 6.922 -1.613 1.00 0.00 H new ATOM 0 HA PHE A 552 5.682 5.022 -3.087 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.356 4.525 -0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.686 5.057 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 552 5.489 2.548 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 552 2.368 3.296 -0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 552 4.741 0.218 -3.182 1.00 0.00 H new ATOM 0 HE2 PHE A 552 1.615 0.971 -0.378 1.00 0.00 H new ATOM 0 HZ PHE A 552 2.800 -0.576 -1.888 1.00 0.00 H new ATOM 169 N LEU A 553 2.448 5.154 -3.731 1.00 0.00 N ATOM 170 CA LEU A 553 1.434 4.750 -4.697 1.00 0.00 C ATOM 171 C LEU A 553 1.679 5.421 -6.042 1.00 0.00 C ATOM 172 O LEU A 553 1.541 4.797 -7.094 1.00 0.00 O ATOM 173 CB LEU A 553 0.034 5.100 -4.187 1.00 0.00 C ATOM 174 CG LEU A 553 -0.583 4.072 -3.237 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.921 4.568 -2.709 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.746 2.731 -3.937 1.00 0.00 C ATOM 0 H LEU A 553 2.110 5.783 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 553 1.500 3.670 -4.826 1.00 0.00 H new ATOM 0 HB2 LEU A 553 0.079 6.062 -3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.628 5.224 -5.044 1.00 0.00 H new ATOM 0 HG LEU A 553 0.090 3.937 -2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.345 3.824 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.775 5.504 -2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.603 4.732 -3.543 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -1.186 2.011 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.398 2.849 -4.803 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.229 2.370 -4.264 1.00 0.00 H new ATOM 188 N ALA A 554 2.049 6.700 -6.001 1.00 0.00 N ATOM 189 CA ALA A 554 2.321 7.453 -7.219 1.00 0.00 C ATOM 190 C ALA A 554 3.405 6.772 -8.044 1.00 0.00 C ATOM 191 O ALA A 554 3.359 6.774 -9.274 1.00 0.00 O ATOM 192 CB ALA A 554 2.726 8.879 -6.879 1.00 0.00 C ATOM 0 H ALA A 554 2.166 7.233 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 554 1.409 7.483 -7.815 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.926 9.429 -7.798 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.918 9.366 -6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.624 8.865 -6.262 1.00 0.00 H new ATOM 198 N ARG A 555 4.379 6.187 -7.356 1.00 0.00 N ATOM 199 CA ARG A 555 5.476 5.495 -8.020 1.00 0.00 C ATOM 200 C ARG A 555 4.969 4.263 -8.764 1.00 0.00 C ATOM 201 O ARG A 555 5.544 3.854 -9.774 1.00 0.00 O ATOM 202 CB ARG A 555 6.541 5.086 -7.001 1.00 0.00 C ATOM 203 CG ARG A 555 7.866 4.687 -7.630 1.00 0.00 C ATOM 204 CD ARG A 555 9.029 4.935 -6.684 1.00 0.00 C ATOM 205 NE ARG A 555 9.432 3.718 -5.982 1.00 0.00 N ATOM 206 CZ ARG A 555 10.562 3.604 -5.287 1.00 0.00 C ATOM 207 NH1 ARG A 555 11.402 4.627 -5.198 1.00 0.00 N ATOM 208 NH2 ARG A 555 10.853 2.461 -4.678 1.00 0.00 N ATOM 0 H ARG A 555 4.431 6.179 -6.337 1.00 0.00 H new ATOM 0 HA ARG A 555 5.920 6.179 -8.743 1.00 0.00 H new ATOM 0 HB2 ARG A 555 6.710 5.914 -6.313 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.164 4.252 -6.409 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.837 3.632 -7.904 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.018 5.251 -8.550 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.877 5.327 -7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 555 8.749 5.697 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 555 8.812 2.909 -6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.184 5.508 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.266 4.533 -4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 555 10.211 1.671 -4.743 1.00 0.00 H new ATOM 0 HH22 ARG A 555 11.718 2.373 -4.145 1.00 0.00 H new ATOM 222 N LEU A 556 3.887 3.674 -8.260 1.00 0.00 N ATOM 223 CA LEU A 556 3.302 2.489 -8.878 1.00 0.00 C ATOM 224 C LEU A 556 2.113 2.858 -9.764 1.00 0.00 C ATOM 225 O LEU A 556 1.697 2.071 -10.616 1.00 0.00 O ATOM 226 CB LEU A 556 2.862 1.492 -7.803 1.00 0.00 C ATOM 227 CG LEU A 556 3.940 1.122 -6.783 1.00 0.00 C ATOM 228 CD1 LEU A 556 3.323 0.897 -5.410 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.699 -0.114 -7.239 1.00 0.00 C ATOM 0 H LEU A 556 3.398 3.999 -7.426 1.00 0.00 H new ATOM 0 HA LEU A 556 4.065 2.027 -9.505 1.00 0.00 H new ATOM 0 HB2 LEU A 556 2.007 1.909 -7.270 1.00 0.00 H new ATOM 0 HB3 LEU A 556 2.519 0.581 -8.293 1.00 0.00 H new ATOM 0 HG LEU A 556 4.644 1.951 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 556 4.106 0.635 -4.698 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.824 1.809 -5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.597 0.086 -5.466 1.00 0.00 H new ATOM 0 HD21 LEU A 556 5.463 -0.364 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 556 4.006 -0.949 -7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 556 5.173 0.084 -8.200 1.00 0.00 H new ATOM 241 N GLY A 557 1.568 4.054 -9.560 1.00 0.00 N ATOM 242 CA GLY A 557 0.434 4.496 -10.349 1.00 0.00 C ATOM 243 C GLY A 557 -0.890 4.026 -9.779 1.00 0.00 C ATOM 244 O GLY A 557 -1.727 3.486 -10.502 1.00 0.00 O ATOM 0 H GLY A 557 1.892 4.724 -8.862 1.00 0.00 H new ATOM 0 HA2 GLY A 557 0.436 5.585 -10.404 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.539 4.125 -11.369 1.00 0.00 H new ATOM 248 N CYS A 558 -1.079 4.232 -8.479 1.00 0.00 N ATOM 249 CA CYS A 558 -2.312 3.823 -7.814 1.00 0.00 C ATOM 250 C CYS A 558 -2.649 4.765 -6.661 1.00 0.00 C ATOM 251 O CYS A 558 -2.996 4.323 -5.567 1.00 0.00 O ATOM 252 CB CYS A 558 -2.185 2.388 -7.299 1.00 0.00 C ATOM 253 SG CYS A 558 -2.382 1.124 -8.577 1.00 0.00 S ATOM 0 H CYS A 558 -0.396 4.678 -7.867 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.122 3.870 -8.542 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.208 2.267 -6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -2.933 2.224 -6.523 1.00 0.00 H new ATOM 0 HG CYS A 558 -3.565 0.594 -8.484 1.00 0.00 H new ATOM 259 N SER A 559 -2.545 6.065 -6.916 1.00 0.00 N ATOM 260 CA SER A 559 -2.839 7.068 -5.900 1.00 0.00 C ATOM 261 C SER A 559 -4.286 6.960 -5.426 1.00 0.00 C ATOM 262 O SER A 559 -4.601 7.285 -4.281 1.00 0.00 O ATOM 263 CB SER A 559 -2.575 8.472 -6.447 1.00 0.00 C ATOM 264 OG SER A 559 -1.344 8.522 -7.148 1.00 0.00 O ATOM 0 H SER A 559 -2.259 6.448 -7.817 1.00 0.00 H new ATOM 0 HA SER A 559 -2.183 6.886 -5.049 1.00 0.00 H new ATOM 0 HB2 SER A 559 -3.388 8.766 -7.111 1.00 0.00 H new ATOM 0 HB3 SER A 559 -2.559 9.189 -5.626 1.00 0.00 H new ATOM 0 HG SER A 559 -1.199 9.429 -7.489 1.00 0.00 H new ATOM 270 N SER A 560 -5.163 6.503 -6.314 1.00 0.00 N ATOM 271 CA SER A 560 -6.577 6.354 -5.986 1.00 0.00 C ATOM 272 C SER A 560 -6.778 5.335 -4.866 1.00 0.00 C ATOM 273 O SER A 560 -7.758 5.402 -4.124 1.00 0.00 O ATOM 274 CB SER A 560 -7.366 5.928 -7.225 1.00 0.00 C ATOM 275 OG SER A 560 -7.033 6.732 -8.344 1.00 0.00 O ATOM 0 H SER A 560 -4.920 6.229 -7.266 1.00 0.00 H new ATOM 0 HA SER A 560 -6.945 7.320 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 560 -7.158 4.882 -7.450 1.00 0.00 H new ATOM 0 HB3 SER A 560 -8.434 6.004 -7.024 1.00 0.00 H new ATOM 0 HG SER A 560 -7.550 6.438 -9.123 1.00 0.00 H new ATOM 281 N CYS A 561 -5.848 4.392 -4.753 1.00 0.00 N ATOM 282 CA CYS A 561 -5.927 3.360 -3.726 1.00 0.00 C ATOM 283 C CYS A 561 -5.689 3.940 -2.333 1.00 0.00 C ATOM 284 O CYS A 561 -6.056 3.329 -1.329 1.00 0.00 O ATOM 285 CB CYS A 561 -4.911 2.251 -4.009 1.00 0.00 C ATOM 286 SG CYS A 561 -5.604 0.812 -4.856 1.00 0.00 S ATOM 0 H CYS A 561 -5.031 4.321 -5.360 1.00 0.00 H new ATOM 0 HA CYS A 561 -6.933 2.942 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -4.102 2.660 -4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -4.471 1.927 -3.066 1.00 0.00 H new ATOM 0 HG CYS A 561 -6.795 0.569 -4.396 1.00 0.00 H new ATOM 292 N LEU A 562 -5.067 5.115 -2.274 1.00 0.00 N ATOM 293 CA LEU A 562 -4.776 5.761 -0.998 1.00 0.00 C ATOM 294 C LEU A 562 -6.017 5.846 -0.116 1.00 0.00 C ATOM 295 O LEU A 562 -5.931 5.685 1.101 1.00 0.00 O ATOM 296 CB LEU A 562 -4.205 7.162 -1.221 1.00 0.00 C ATOM 297 CG LEU A 562 -3.124 7.579 -0.221 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.748 7.509 -0.863 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.394 8.976 0.315 1.00 0.00 C ATOM 0 H LEU A 562 -4.756 5.638 -3.093 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.034 5.148 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.789 7.214 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -5.021 7.883 -1.175 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.149 6.883 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.992 7.809 -0.137 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.551 6.488 -1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.713 8.179 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.613 9.251 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.401 9.687 -0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.361 8.992 0.817 1.00 0.00 H new ATOM 311 N ASP A 563 -7.169 6.096 -0.729 1.00 0.00 N ATOM 312 CA ASP A 563 -8.421 6.202 0.015 1.00 0.00 C ATOM 313 C ASP A 563 -8.630 4.978 0.902 1.00 0.00 C ATOM 314 O ASP A 563 -9.128 5.089 2.024 1.00 0.00 O ATOM 315 CB ASP A 563 -9.601 6.355 -0.946 1.00 0.00 C ATOM 316 CG ASP A 563 -9.949 7.808 -1.206 1.00 0.00 C ATOM 317 OD1 ASP A 563 -11.143 8.102 -1.426 1.00 0.00 O ATOM 318 OD2 ASP A 563 -9.028 8.652 -1.187 1.00 0.00 O ATOM 0 H ASP A 563 -7.263 6.229 -1.736 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.363 7.086 0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.363 5.866 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.471 5.844 -0.534 1.00 0.00 H new ATOM 323 N TYR A 564 -8.239 3.816 0.396 1.00 0.00 N ATOM 324 CA TYR A 564 -8.374 2.576 1.137 1.00 0.00 C ATOM 325 C TYR A 564 -7.424 2.549 2.331 1.00 0.00 C ATOM 326 O TYR A 564 -7.748 2.000 3.384 1.00 0.00 O ATOM 327 CB TYR A 564 -8.091 1.390 0.216 1.00 0.00 C ATOM 328 CG TYR A 564 -8.893 1.413 -1.065 1.00 0.00 C ATOM 329 CD1 TYR A 564 -10.282 1.431 -1.038 1.00 0.00 C ATOM 330 CD2 TYR A 564 -8.261 1.416 -2.303 1.00 0.00 C ATOM 331 CE1 TYR A 564 -11.018 1.452 -2.207 1.00 0.00 C ATOM 332 CE2 TYR A 564 -8.991 1.437 -3.477 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.369 1.455 -3.423 1.00 0.00 C ATOM 334 OH TYR A 564 -11.098 1.475 -4.589 1.00 0.00 O ATOM 0 H TYR A 564 -7.824 3.710 -0.530 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.395 2.507 1.512 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.029 1.377 -0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.305 0.465 0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -10.795 1.429 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -7.182 1.402 -2.349 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -12.097 1.466 -2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -8.485 1.439 -4.431 1.00 0.00 H new ATOM 0 HH TYR A 564 -10.488 1.475 -5.356 1.00 0.00 H new ATOM 344 N PHE A 565 -6.248 3.147 2.160 1.00 0.00 N ATOM 345 CA PHE A 565 -5.254 3.191 3.226 1.00 0.00 C ATOM 346 C PHE A 565 -5.639 4.217 4.289 1.00 0.00 C ATOM 347 O PHE A 565 -5.622 3.926 5.485 1.00 0.00 O ATOM 348 CB PHE A 565 -3.876 3.522 2.647 1.00 0.00 C ATOM 349 CG PHE A 565 -3.307 2.421 1.799 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.104 1.158 2.328 1.00 0.00 C ATOM 351 CD2 PHE A 565 -2.983 2.646 0.471 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.588 0.139 1.552 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.464 1.632 -0.312 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.267 0.376 0.229 1.00 0.00 C ATOM 0 H PHE A 565 -5.961 3.606 1.296 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.215 2.209 3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -3.950 4.430 2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.187 3.734 3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.353 0.967 3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.138 3.625 0.042 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.436 -0.842 1.978 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.213 1.821 -1.345 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.863 -0.419 -0.381 1.00 0.00 H new ATOM 364 N THR A 566 -5.990 5.415 3.843 1.00 0.00 N ATOM 365 CA THR A 566 -6.382 6.486 4.752 1.00 0.00 C ATOM 366 C THR A 566 -7.613 6.091 5.563 1.00 0.00 C ATOM 367 O THR A 566 -7.737 6.449 6.735 1.00 0.00 O ATOM 368 CB THR A 566 -6.663 7.770 3.971 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.284 7.478 2.733 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.417 8.579 3.681 1.00 0.00 C ATOM 0 H THR A 566 -6.012 5.671 2.856 1.00 0.00 H new ATOM 0 HA THR A 566 -5.556 6.661 5.442 1.00 0.00 H new ATOM 0 HB THR A 566 -7.318 8.360 4.612 1.00 0.00 H new ATOM 0 HG1 THR A 566 -7.869 6.699 2.836 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.687 9.476 3.125 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.941 8.863 4.620 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.724 7.980 3.090 1.00 0.00 H new ATOM 378 N THR A 567 -8.522 5.357 4.930 1.00 0.00 N ATOM 379 CA THR A 567 -9.747 4.919 5.590 1.00 0.00 C ATOM 380 C THR A 567 -9.444 4.140 6.870 1.00 0.00 C ATOM 381 O THR A 567 -10.291 4.041 7.757 1.00 0.00 O ATOM 382 CB THR A 567 -10.582 4.058 4.641 1.00 0.00 C ATOM 383 OG1 THR A 567 -9.752 3.383 3.713 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.600 4.852 3.852 1.00 0.00 C ATOM 0 H THR A 567 -8.434 5.053 3.960 1.00 0.00 H new ATOM 0 HA THR A 567 -10.314 5.809 5.862 1.00 0.00 H new ATOM 0 HB THR A 567 -11.111 3.353 5.282 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.141 2.786 4.194 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.158 4.181 3.199 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.288 5.345 4.539 1.00 0.00 H new ATOM 0 HG23 THR A 567 -11.088 5.603 3.249 1.00 0.00 H new ATOM 392 N GLN A 568 -8.237 3.588 6.964 1.00 0.00 N ATOM 393 CA GLN A 568 -7.843 2.823 8.145 1.00 0.00 C ATOM 394 C GLN A 568 -6.856 3.603 9.009 1.00 0.00 C ATOM 395 O GLN A 568 -6.603 3.243 10.158 1.00 0.00 O ATOM 396 CB GLN A 568 -7.206 1.498 7.732 1.00 0.00 C ATOM 397 CG GLN A 568 -7.824 0.871 6.492 1.00 0.00 C ATOM 398 CD GLN A 568 -9.177 0.246 6.767 1.00 0.00 C ATOM 399 OE1 GLN A 568 -10.218 0.829 6.461 1.00 0.00 O ATOM 400 NE2 GLN A 568 -9.170 -0.948 7.348 1.00 0.00 N ATOM 0 H GLN A 568 -7.519 3.655 6.243 1.00 0.00 H new ATOM 0 HA GLN A 568 -8.745 2.633 8.727 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -6.143 1.659 7.553 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -7.287 0.794 8.561 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -7.930 1.632 5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -7.149 0.110 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -8.284 -1.395 7.584 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -10.050 -1.418 7.558 1.00 0.00 H new ATOM 409 N GLY A 569 -6.300 4.671 8.448 1.00 0.00 N ATOM 410 CA GLY A 569 -5.346 5.482 9.182 1.00 0.00 C ATOM 411 C GLY A 569 -3.924 5.327 8.672 1.00 0.00 C ATOM 412 O GLY A 569 -2.993 5.900 9.236 1.00 0.00 O ATOM 0 H GLY A 569 -6.493 4.990 7.498 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.639 6.530 9.114 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.380 5.209 10.237 1.00 0.00 H new ATOM 416 N LEU A 570 -3.752 4.554 7.601 1.00 0.00 N ATOM 417 CA LEU A 570 -2.430 4.340 7.023 1.00 0.00 C ATOM 418 C LEU A 570 -2.080 5.467 6.057 1.00 0.00 C ATOM 419 O LEU A 570 -2.692 5.601 4.997 1.00 0.00 O ATOM 420 CB LEU A 570 -2.374 2.994 6.296 1.00 0.00 C ATOM 421 CG LEU A 570 -3.050 1.827 7.027 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.154 1.228 6.172 1.00 0.00 C ATOM 423 CD2 LEU A 570 -2.030 0.760 7.394 1.00 0.00 C ATOM 0 H LEU A 570 -4.509 4.068 7.119 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.701 4.333 7.834 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -2.841 3.108 5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.329 2.736 6.122 1.00 0.00 H new ATOM 0 HG LEU A 570 -3.493 2.213 7.945 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.621 0.402 6.708 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -4.902 1.991 5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -3.731 0.861 5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -2.530 -0.059 7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.557 0.381 6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -1.271 1.192 8.046 1.00 0.00 H new ATOM 435 N THR A 571 -1.098 6.281 6.431 1.00 0.00 N ATOM 436 CA THR A 571 -0.676 7.401 5.598 1.00 0.00 C ATOM 437 C THR A 571 0.758 7.220 5.106 1.00 0.00 C ATOM 438 O THR A 571 1.131 7.738 4.054 1.00 0.00 O ATOM 439 CB THR A 571 -0.795 8.713 6.376 1.00 0.00 C ATOM 440 OG1 THR A 571 0.093 8.723 7.480 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.188 8.970 6.905 1.00 0.00 C ATOM 0 H THR A 571 -0.580 6.186 7.305 1.00 0.00 H new ATOM 0 HA THR A 571 -1.333 7.434 4.729 1.00 0.00 H new ATOM 0 HB THR A 571 -0.545 9.497 5.661 1.00 0.00 H new ATOM 0 HG1 THR A 571 0.004 9.570 7.964 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.203 9.916 7.446 1.00 0.00 H new ATOM 0 HG22 THR A 571 -2.890 9.017 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 571 -2.476 8.162 7.578 1.00 0.00 H new ATOM 449 N THR A 572 1.559 6.486 5.872 1.00 0.00 N ATOM 450 CA THR A 572 2.952 6.247 5.506 1.00 0.00 C ATOM 451 C THR A 572 3.146 4.836 4.964 1.00 0.00 C ATOM 452 O THR A 572 2.487 3.896 5.406 1.00 0.00 O ATOM 453 CB THR A 572 3.869 6.452 6.714 1.00 0.00 C ATOM 454 OG1 THR A 572 3.896 5.287 7.524 1.00 0.00 O ATOM 455 CG2 THR A 572 3.462 7.615 7.594 1.00 0.00 C ATOM 0 H THR A 572 1.270 6.048 6.746 1.00 0.00 H new ATOM 0 HA THR A 572 3.211 6.963 4.726 1.00 0.00 H new ATOM 0 HB THR A 572 4.851 6.668 6.294 1.00 0.00 H new ATOM 0 HG1 THR A 572 3.261 5.388 8.263 1.00 0.00 H new ATOM 0 HG21 THR A 572 4.157 7.700 8.430 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.481 8.536 7.012 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.455 7.448 7.975 1.00 0.00 H new ATOM 463 N ILE A 573 4.071 4.693 4.021 1.00 0.00 N ATOM 464 CA ILE A 573 4.369 3.391 3.443 1.00 0.00 C ATOM 465 C ILE A 573 4.860 2.446 4.531 1.00 0.00 C ATOM 466 O ILE A 573 4.553 1.254 4.528 1.00 0.00 O ATOM 467 CB ILE A 573 5.438 3.501 2.332 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.452 2.242 1.467 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.818 3.745 2.926 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.518 2.271 0.392 1.00 0.00 C ATOM 0 H ILE A 573 4.625 5.461 3.643 1.00 0.00 H new ATOM 0 HA ILE A 573 3.454 3.001 2.998 1.00 0.00 H new ATOM 0 HB ILE A 573 5.178 4.353 1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.611 1.372 2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.475 2.119 0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.552 3.818 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.810 4.674 3.496 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.082 2.918 3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.476 1.349 -0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.347 3.122 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.500 2.363 0.856 1.00 0.00 H new ATOM 482 N TYR A 574 5.625 3.005 5.464 1.00 0.00 N ATOM 483 CA TYR A 574 6.170 2.235 6.575 1.00 0.00 C ATOM 484 C TYR A 574 5.053 1.617 7.407 1.00 0.00 C ATOM 485 O TYR A 574 5.200 0.521 7.946 1.00 0.00 O ATOM 486 CB TYR A 574 7.049 3.122 7.456 1.00 0.00 C ATOM 487 CG TYR A 574 8.437 3.341 6.898 1.00 0.00 C ATOM 488 CD1 TYR A 574 8.851 4.603 6.492 1.00 0.00 C ATOM 489 CD2 TYR A 574 9.330 2.285 6.778 1.00 0.00 C ATOM 490 CE1 TYR A 574 10.119 4.805 5.981 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.599 2.480 6.267 1.00 0.00 C ATOM 492 CZ TYR A 574 10.989 3.741 5.871 1.00 0.00 C ATOM 493 OH TYR A 574 12.252 3.939 5.362 1.00 0.00 O ATOM 0 H TYR A 574 5.882 3.992 5.472 1.00 0.00 H new ATOM 0 HA TYR A 574 6.779 1.430 6.163 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.562 4.088 7.586 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.131 2.671 8.445 1.00 0.00 H new ATOM 0 HD1 TYR A 574 8.172 5.439 6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 574 9.028 1.296 7.089 1.00 0.00 H new ATOM 0 HE1 TYR A 574 10.427 5.792 5.669 1.00 0.00 H new ATOM 0 HE2 TYR A 574 11.282 1.648 6.178 1.00 0.00 H new ATOM 0 HH TYR A 574 12.738 3.088 5.353 1.00 0.00 H new ATOM 503 N GLN A 575 3.934 2.329 7.510 1.00 0.00 N ATOM 504 CA GLN A 575 2.793 1.846 8.279 1.00 0.00 C ATOM 505 C GLN A 575 2.317 0.490 7.758 1.00 0.00 C ATOM 506 O GLN A 575 1.667 -0.268 8.479 1.00 0.00 O ATOM 507 CB GLN A 575 1.648 2.861 8.221 1.00 0.00 C ATOM 508 CG GLN A 575 1.132 3.274 9.590 1.00 0.00 C ATOM 509 CD GLN A 575 0.851 4.760 9.683 1.00 0.00 C ATOM 510 OE1 GLN A 575 1.770 5.580 9.664 1.00 0.00 O ATOM 511 NE2 GLN A 575 -0.424 5.117 9.785 1.00 0.00 N ATOM 0 H GLN A 575 3.794 3.239 7.072 1.00 0.00 H new ATOM 0 HA GLN A 575 3.109 1.724 9.315 1.00 0.00 H new ATOM 0 HB2 GLN A 575 1.987 3.749 7.687 1.00 0.00 H new ATOM 0 HB3 GLN A 575 0.826 2.436 7.645 1.00 0.00 H new ATOM 0 HG2 GLN A 575 0.219 2.721 9.812 1.00 0.00 H new ATOM 0 HG3 GLN A 575 1.865 2.998 10.349 1.00 0.00 H new ATOM 0 HE21 GLN A 575 -1.154 4.404 9.797 1.00 0.00 H new ATOM 0 HE22 GLN A 575 -0.674 6.104 9.851 1.00 0.00 H new ATOM 520 N ILE A 576 2.645 0.189 6.503 1.00 0.00 N ATOM 521 CA ILE A 576 2.251 -1.075 5.892 1.00 0.00 C ATOM 522 C ILE A 576 3.461 -1.845 5.362 1.00 0.00 C ATOM 523 O ILE A 576 3.315 -2.779 4.577 1.00 0.00 O ATOM 524 CB ILE A 576 1.247 -0.855 4.743 1.00 0.00 C ATOM 525 CG1 ILE A 576 1.899 -0.078 3.597 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.013 -0.126 5.251 1.00 0.00 C ATOM 527 CD1 ILE A 576 0.967 0.168 2.430 1.00 0.00 C ATOM 0 H ILE A 576 3.182 0.804 5.891 1.00 0.00 H new ATOM 0 HA ILE A 576 1.773 -1.664 6.675 1.00 0.00 H new ATOM 0 HB ILE A 576 0.940 -1.829 4.362 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.257 0.880 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 576 2.772 -0.628 3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.687 0.022 4.428 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.464 -0.719 6.031 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.304 0.842 5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.494 0.723 1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.629 -0.787 2.027 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.106 0.745 2.767 1.00 0.00 H new ATOM 539 N GLU A 577 4.656 -1.445 5.792 1.00 0.00 N ATOM 540 CA GLU A 577 5.886 -2.099 5.353 1.00 0.00 C ATOM 541 C GLU A 577 5.804 -3.616 5.522 1.00 0.00 C ATOM 542 O GLU A 577 6.470 -4.365 4.808 1.00 0.00 O ATOM 543 CB GLU A 577 7.083 -1.556 6.135 1.00 0.00 C ATOM 544 CG GLU A 577 8.412 -2.165 5.718 1.00 0.00 C ATOM 545 CD GLU A 577 9.599 -1.319 6.138 1.00 0.00 C ATOM 546 OE1 GLU A 577 9.916 -0.345 5.424 1.00 0.00 O ATOM 547 OE2 GLU A 577 10.210 -1.632 7.181 1.00 0.00 O ATOM 0 H GLU A 577 4.798 -0.673 6.443 1.00 0.00 H new ATOM 0 HA GLU A 577 6.016 -1.881 4.293 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.132 -0.475 6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 577 6.926 -1.741 7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 577 8.506 -3.159 6.156 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.426 -2.292 4.635 1.00 0.00 H new ATOM 554 N HIS A 578 4.985 -4.062 6.470 1.00 0.00 N ATOM 555 CA HIS A 578 4.824 -5.488 6.729 1.00 0.00 C ATOM 556 C HIS A 578 3.381 -5.931 6.499 1.00 0.00 C ATOM 557 O HIS A 578 2.903 -6.870 7.134 1.00 0.00 O ATOM 558 CB HIS A 578 5.247 -5.818 8.162 1.00 0.00 C ATOM 559 CG HIS A 578 4.561 -4.980 9.196 1.00 0.00 C ATOM 560 ND1 HIS A 578 3.556 -5.461 10.007 1.00 0.00 N ATOM 561 CD2 HIS A 578 4.741 -3.686 9.549 1.00 0.00 C ATOM 562 CE1 HIS A 578 3.145 -4.499 10.815 1.00 0.00 C ATOM 563 NE2 HIS A 578 3.850 -3.412 10.557 1.00 0.00 N ATOM 0 H HIS A 578 4.424 -3.458 7.070 1.00 0.00 H new ATOM 0 HA HIS A 578 5.464 -6.029 6.032 1.00 0.00 H new ATOM 0 HB2 HIS A 578 5.038 -6.869 8.361 1.00 0.00 H new ATOM 0 HB3 HIS A 578 6.325 -5.684 8.254 1.00 0.00 H new ATOM 0 HD2 HIS A 578 5.453 -2.997 9.118 1.00 0.00 H new ATOM 0 HE1 HIS A 578 2.367 -4.587 11.558 1.00 0.00 H new ATOM 0 HE2 HIS A 578 3.749 -2.514 11.030 1.00 0.00 H new ATOM 572 N TYR A 579 2.692 -5.247 5.592 1.00 0.00 N ATOM 573 CA TYR A 579 1.304 -5.576 5.286 1.00 0.00 C ATOM 574 C TYR A 579 1.177 -6.839 4.447 1.00 0.00 C ATOM 575 O TYR A 579 1.962 -7.081 3.530 1.00 0.00 O ATOM 576 CB TYR A 579 0.615 -4.413 4.571 1.00 0.00 C ATOM 577 CG TYR A 579 -0.364 -3.673 5.448 1.00 0.00 C ATOM 578 CD1 TYR A 579 -0.073 -3.400 6.778 1.00 0.00 C ATOM 579 CD2 TYR A 579 -1.592 -3.267 4.947 1.00 0.00 C ATOM 580 CE1 TYR A 579 -0.982 -2.743 7.584 1.00 0.00 C ATOM 581 CE2 TYR A 579 -2.503 -2.607 5.743 1.00 0.00 C ATOM 582 CZ TYR A 579 -2.195 -2.348 7.062 1.00 0.00 C ATOM 583 OH TYR A 579 -3.104 -1.695 7.861 1.00 0.00 O ATOM 0 H TYR A 579 3.070 -4.465 5.058 1.00 0.00 H new ATOM 0 HA TYR A 579 0.812 -5.760 6.241 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.372 -3.715 4.213 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.092 -4.793 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 579 0.878 -3.706 7.188 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -1.838 -3.472 3.916 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -0.744 -2.540 8.618 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -3.453 -2.294 5.336 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.783 -1.692 8.787 1.00 0.00 H new ATOM 593 N SER A 580 0.161 -7.626 4.771 1.00 0.00 N ATOM 594 CA SER A 580 -0.123 -8.864 4.063 1.00 0.00 C ATOM 595 C SER A 580 -1.255 -8.649 3.069 1.00 0.00 C ATOM 596 O SER A 580 -1.910 -7.606 3.083 1.00 0.00 O ATOM 597 CB SER A 580 -0.526 -9.952 5.056 1.00 0.00 C ATOM 598 OG SER A 580 -1.862 -9.758 5.501 1.00 0.00 O ATOM 0 H SER A 580 -0.488 -7.424 5.531 1.00 0.00 H new ATOM 0 HA SER A 580 0.775 -9.174 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.432 -10.932 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.152 -9.941 5.910 1.00 0.00 H new ATOM 0 HG SER A 580 -1.881 -9.052 6.181 1.00 0.00 H new ATOM 604 N MET A 581 -1.511 -9.646 2.232 1.00 0.00 N ATOM 605 CA MET A 581 -2.598 -9.551 1.269 1.00 0.00 C ATOM 606 C MET A 581 -3.922 -9.419 2.017 1.00 0.00 C ATOM 607 O MET A 581 -4.871 -8.806 1.527 1.00 0.00 O ATOM 608 CB MET A 581 -2.621 -10.780 0.359 1.00 0.00 C ATOM 609 CG MET A 581 -3.749 -10.762 -0.660 1.00 0.00 C ATOM 610 SD MET A 581 -3.156 -10.613 -2.357 1.00 0.00 S ATOM 611 CE MET A 581 -1.900 -9.350 -2.168 1.00 0.00 C ATOM 0 H MET A 581 -0.987 -10.520 2.200 1.00 0.00 H new ATOM 0 HA MET A 581 -2.446 -8.672 0.643 1.00 0.00 H new ATOM 0 HB2 MET A 581 -1.669 -10.850 -0.167 1.00 0.00 H new ATOM 0 HB3 MET A 581 -2.712 -11.675 0.974 1.00 0.00 H new ATOM 0 HG2 MET A 581 -4.334 -11.676 -0.563 1.00 0.00 H new ATOM 0 HG3 MET A 581 -4.418 -9.930 -0.440 1.00 0.00 H new ATOM 0 HE1 MET A 581 -1.490 -9.096 -3.145 1.00 0.00 H new ATOM 0 HE2 MET A 581 -2.343 -8.461 -1.718 1.00 0.00 H new ATOM 0 HE3 MET A 581 -1.103 -9.723 -1.525 1.00 0.00 H new ATOM 621 N ASP A 582 -3.963 -9.991 3.220 1.00 0.00 N ATOM 622 CA ASP A 582 -5.151 -9.935 4.060 1.00 0.00 C ATOM 623 C ASP A 582 -5.381 -8.512 4.555 1.00 0.00 C ATOM 624 O ASP A 582 -6.475 -7.969 4.412 1.00 0.00 O ATOM 625 CB ASP A 582 -5.010 -10.890 5.247 1.00 0.00 C ATOM 626 CG ASP A 582 -5.862 -12.134 5.091 1.00 0.00 C ATOM 627 OD1 ASP A 582 -7.103 -12.001 5.036 1.00 0.00 O ATOM 628 OD2 ASP A 582 -5.288 -13.242 5.021 1.00 0.00 O ATOM 0 H ASP A 582 -3.181 -10.500 3.633 1.00 0.00 H new ATOM 0 HA ASP A 582 -6.011 -10.243 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -3.965 -11.180 5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -5.293 -10.371 6.163 1.00 0.00 H new ATOM 633 N ASP A 583 -4.342 -7.904 5.128 1.00 0.00 N ATOM 634 CA ASP A 583 -4.450 -6.533 5.625 1.00 0.00 C ATOM 635 C ASP A 583 -4.823 -5.590 4.487 1.00 0.00 C ATOM 636 O ASP A 583 -5.725 -4.763 4.618 1.00 0.00 O ATOM 637 CB ASP A 583 -3.133 -6.078 6.263 1.00 0.00 C ATOM 638 CG ASP A 583 -2.678 -7.001 7.376 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.406 -7.120 8.384 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.594 -7.606 7.239 1.00 0.00 O ATOM 0 H ASP A 583 -3.426 -8.333 5.258 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.231 -6.508 6.385 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.359 -6.029 5.497 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.254 -5.069 6.658 1.00 0.00 H new ATOM 645 N LEU A 584 -4.118 -5.731 3.371 1.00 0.00 N ATOM 646 CA LEU A 584 -4.357 -4.903 2.195 1.00 0.00 C ATOM 647 C LEU A 584 -5.803 -5.073 1.715 1.00 0.00 C ATOM 648 O LEU A 584 -6.451 -4.117 1.260 1.00 0.00 O ATOM 649 CB LEU A 584 -3.367 -5.289 1.091 1.00 0.00 C ATOM 650 CG LEU A 584 -2.685 -4.113 0.395 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.788 -4.596 -0.736 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.723 -3.134 -0.116 1.00 0.00 C ATOM 0 H LEU A 584 -3.371 -6.416 3.256 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.207 -3.854 2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.599 -5.932 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.894 -5.879 0.341 1.00 0.00 H new ATOM 0 HG LEU A 584 -2.055 -3.600 1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.314 -3.740 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.021 -5.258 -0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.386 -5.137 -1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.224 -2.300 -0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.379 -3.637 -0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.313 -2.760 0.721 1.00 0.00 H new ATOM 664 N ALA A 585 -6.308 -6.296 1.844 1.00 0.00 N ATOM 665 CA ALA A 585 -7.677 -6.601 1.455 1.00 0.00 C ATOM 666 C ALA A 585 -8.647 -6.048 2.491 1.00 0.00 C ATOM 667 O ALA A 585 -9.761 -5.637 2.163 1.00 0.00 O ATOM 668 CB ALA A 585 -7.862 -8.102 1.294 1.00 0.00 C ATOM 0 H ALA A 585 -5.788 -7.091 2.215 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.885 -6.128 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.891 -8.313 1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.184 -8.472 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.643 -8.599 2.239 1.00 0.00 H new ATOM 674 N SER A 586 -8.207 -6.031 3.748 1.00 0.00 N ATOM 675 CA SER A 586 -9.023 -5.519 4.841 1.00 0.00 C ATOM 676 C SER A 586 -9.337 -4.049 4.615 1.00 0.00 C ATOM 677 O SER A 586 -10.467 -3.604 4.816 1.00 0.00 O ATOM 678 CB SER A 586 -8.302 -5.702 6.178 1.00 0.00 C ATOM 679 OG SER A 586 -9.113 -5.273 7.259 1.00 0.00 O ATOM 0 H SER A 586 -7.287 -6.367 4.033 1.00 0.00 H new ATOM 0 HA SER A 586 -9.957 -6.081 4.869 1.00 0.00 H new ATOM 0 HB2 SER A 586 -8.038 -6.751 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 586 -7.370 -5.137 6.172 1.00 0.00 H new ATOM 0 HG SER A 586 -8.630 -5.402 8.102 1.00 0.00 H new ATOM 685 N LEU A 587 -8.332 -3.302 4.170 1.00 0.00 N ATOM 686 CA LEU A 587 -8.509 -1.881 3.888 1.00 0.00 C ATOM 687 C LEU A 587 -9.524 -1.697 2.764 1.00 0.00 C ATOM 688 O LEU A 587 -10.083 -0.613 2.593 1.00 0.00 O ATOM 689 CB LEU A 587 -7.186 -1.211 3.497 1.00 0.00 C ATOM 690 CG LEU A 587 -5.911 -1.911 3.974 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.683 -1.117 3.558 1.00 0.00 C ATOM 692 CD2 LEU A 587 -5.942 -2.104 5.484 1.00 0.00 C ATOM 0 H LEU A 587 -7.390 -3.654 3.997 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.873 -1.406 4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -7.149 -1.133 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -7.187 -0.194 3.890 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.858 -2.894 3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.785 -1.628 3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.656 -1.032 2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.727 -0.121 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -5.028 -2.603 5.806 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -6.017 -1.133 5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.803 -2.714 5.755 1.00 0.00 H new ATOM 704 N LYS A 588 -9.753 -2.777 2.006 1.00 0.00 N ATOM 705 CA LYS A 588 -10.700 -2.787 0.893 1.00 0.00 C ATOM 706 C LYS A 588 -10.002 -2.577 -0.447 1.00 0.00 C ATOM 707 O LYS A 588 -10.643 -2.182 -1.422 1.00 0.00 O ATOM 708 CB LYS A 588 -11.792 -1.732 1.083 1.00 0.00 C ATOM 709 CG LYS A 588 -13.052 -2.004 0.277 1.00 0.00 C ATOM 710 CD LYS A 588 -13.897 -0.749 0.127 1.00 0.00 C ATOM 711 CE LYS A 588 -15.048 -0.965 -0.843 1.00 0.00 C ATOM 712 NZ LYS A 588 -14.738 -0.437 -2.200 1.00 0.00 N ATOM 0 H LYS A 588 -9.283 -3.670 2.151 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.164 -3.773 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -12.052 -1.678 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.395 -0.756 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -12.781 -2.382 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.638 -2.782 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -14.290 -0.455 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -13.272 0.072 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -15.271 -2.030 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -15.943 -0.476 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -15.548 -0.604 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -14.550 0.584 -2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -13.899 -0.922 -2.578 1.00 0.00 H new ATOM 726 N ILE A 589 -8.696 -2.850 -0.515 1.00 0.00 N ATOM 727 CA ILE A 589 -7.977 -2.686 -1.771 1.00 0.00 C ATOM 728 C ILE A 589 -8.244 -3.877 -2.696 1.00 0.00 C ATOM 729 O ILE A 589 -8.059 -5.030 -2.307 1.00 0.00 O ATOM 730 CB ILE A 589 -6.461 -2.507 -1.541 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.183 -1.089 -1.036 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.677 -2.778 -2.821 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.788 -1.026 0.422 1.00 0.00 C ATOM 0 H ILE A 589 -8.130 -3.178 0.268 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.345 -1.778 -2.249 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.135 -3.228 -0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.388 -0.649 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.073 -0.478 -1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.612 -2.645 -2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.861 -3.800 -3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -5.996 -2.083 -3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.608 0.011 0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.591 -1.435 1.035 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.880 -1.608 0.578 1.00 0.00 H new ATOM 745 N PRO A 590 -8.703 -3.608 -3.934 1.00 0.00 N ATOM 746 CA PRO A 590 -9.018 -4.659 -4.912 1.00 0.00 C ATOM 747 C PRO A 590 -7.863 -5.627 -5.139 1.00 0.00 C ATOM 748 O PRO A 590 -6.708 -5.315 -4.849 1.00 0.00 O ATOM 749 CB PRO A 590 -9.321 -3.875 -6.191 1.00 0.00 C ATOM 750 CG PRO A 590 -9.770 -2.539 -5.712 1.00 0.00 C ATOM 751 CD PRO A 590 -8.967 -2.262 -4.473 1.00 0.00 C ATOM 0 HA PRO A 590 -9.841 -5.288 -4.573 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.438 -3.793 -6.825 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -10.094 -4.365 -6.783 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -9.599 -1.774 -6.469 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -10.838 -2.539 -5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -8.043 -1.732 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.520 -1.646 -3.764 1.00 0.00 H new ATOM 759 N GLU A 591 -8.189 -6.807 -5.660 1.00 0.00 N ATOM 760 CA GLU A 591 -7.189 -7.833 -5.929 1.00 0.00 C ATOM 761 C GLU A 591 -6.249 -7.407 -7.053 1.00 0.00 C ATOM 762 O GLU A 591 -5.091 -7.821 -7.097 1.00 0.00 O ATOM 763 CB GLU A 591 -7.873 -9.152 -6.296 1.00 0.00 C ATOM 764 CG GLU A 591 -6.930 -10.343 -6.314 1.00 0.00 C ATOM 765 CD GLU A 591 -7.533 -11.574 -5.666 1.00 0.00 C ATOM 766 OE1 GLU A 591 -8.766 -11.749 -5.758 1.00 0.00 O ATOM 767 OE2 GLU A 591 -6.772 -12.363 -5.068 1.00 0.00 O ATOM 0 H GLU A 591 -9.142 -7.076 -5.905 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.598 -7.972 -5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.675 -9.346 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -8.335 -9.051 -7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -6.662 -10.574 -7.345 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -6.008 -10.079 -5.796 1.00 0.00 H new ATOM 774 N GLN A 592 -6.756 -6.582 -7.963 1.00 0.00 N ATOM 775 CA GLN A 592 -5.963 -6.106 -9.091 1.00 0.00 C ATOM 776 C GLN A 592 -4.947 -5.052 -8.655 1.00 0.00 C ATOM 777 O GLN A 592 -3.983 -4.779 -9.371 1.00 0.00 O ATOM 778 CB GLN A 592 -6.878 -5.528 -10.172 1.00 0.00 C ATOM 779 CG GLN A 592 -6.238 -5.486 -11.552 1.00 0.00 C ATOM 780 CD GLN A 592 -7.075 -6.186 -12.605 1.00 0.00 C ATOM 781 OE1 GLN A 592 -6.656 -7.190 -13.182 1.00 0.00 O ATOM 782 NE2 GLN A 592 -8.266 -5.656 -12.862 1.00 0.00 N ATOM 0 H GLN A 592 -7.713 -6.229 -7.942 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.416 -6.958 -9.495 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -7.790 -6.123 -10.221 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -7.172 -4.518 -9.886 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -6.085 -4.448 -11.846 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -5.254 -5.952 -11.506 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -8.573 -4.823 -12.360 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -8.874 -6.082 -13.562 1.00 0.00 H new ATOM 791 N PHE A 593 -5.165 -4.458 -7.485 1.00 0.00 N ATOM 792 CA PHE A 593 -4.261 -3.432 -6.974 1.00 0.00 C ATOM 793 C PHE A 593 -3.511 -3.919 -5.738 1.00 0.00 C ATOM 794 O PHE A 593 -2.350 -3.568 -5.529 1.00 0.00 O ATOM 795 CB PHE A 593 -5.038 -2.158 -6.641 1.00 0.00 C ATOM 796 CG PHE A 593 -5.754 -1.567 -7.821 1.00 0.00 C ATOM 797 CD1 PHE A 593 -5.045 -1.019 -8.877 1.00 0.00 C ATOM 798 CD2 PHE A 593 -7.138 -1.559 -7.873 1.00 0.00 C ATOM 799 CE1 PHE A 593 -5.703 -0.474 -9.964 1.00 0.00 C ATOM 800 CE2 PHE A 593 -7.802 -1.017 -8.956 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.083 -0.474 -10.004 1.00 0.00 C ATOM 0 H PHE A 593 -5.956 -4.668 -6.876 1.00 0.00 H new ATOM 0 HA PHE A 593 -3.530 -3.215 -7.753 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -5.764 -2.379 -5.859 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.349 -1.417 -6.236 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -3.965 -1.017 -8.851 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -7.705 -1.982 -7.057 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -5.138 -0.049 -10.781 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -8.882 -1.017 -8.984 1.00 0.00 H new ATOM 0 HZ PHE A 593 -7.600 -0.051 -10.853 1.00 0.00 H new ATOM 811 N ARG A 594 -4.178 -4.725 -4.917 1.00 0.00 N ATOM 812 CA ARG A 594 -3.564 -5.250 -3.700 1.00 0.00 C ATOM 813 C ARG A 594 -2.255 -5.970 -4.012 1.00 0.00 C ATOM 814 O ARG A 594 -1.285 -5.865 -3.264 1.00 0.00 O ATOM 815 CB ARG A 594 -4.528 -6.195 -2.972 1.00 0.00 C ATOM 816 CG ARG A 594 -4.552 -7.610 -3.533 1.00 0.00 C ATOM 817 CD ARG A 594 -5.511 -8.503 -2.762 1.00 0.00 C ATOM 818 NE ARG A 594 -6.868 -7.958 -2.730 1.00 0.00 N ATOM 819 CZ ARG A 594 -7.912 -8.601 -2.214 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.763 -9.811 -1.689 1.00 0.00 N ATOM 821 NH2 ARG A 594 -9.111 -8.033 -2.226 1.00 0.00 N ATOM 0 H ARG A 594 -5.140 -5.028 -5.071 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.342 -4.406 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -4.252 -6.238 -1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.534 -5.779 -3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -4.846 -7.581 -4.582 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -3.549 -8.034 -3.494 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -5.529 -9.493 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -5.148 -8.629 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 594 -7.023 -7.031 -3.126 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -6.844 -10.253 -1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.568 -10.299 -1.295 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -9.231 -7.104 -2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -9.912 -8.525 -1.831 1.00 0.00 H new ATOM 835 N HIS A 595 -2.235 -6.703 -5.121 1.00 0.00 N ATOM 836 CA HIS A 595 -1.044 -7.438 -5.525 1.00 0.00 C ATOM 837 C HIS A 595 0.090 -6.479 -5.877 1.00 0.00 C ATOM 838 O HIS A 595 1.210 -6.624 -5.389 1.00 0.00 O ATOM 839 CB HIS A 595 -1.356 -8.346 -6.718 1.00 0.00 C ATOM 840 CG HIS A 595 -0.879 -9.754 -6.536 1.00 0.00 C ATOM 841 ND1 HIS A 595 -0.919 -10.571 -5.457 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.273 -10.478 -7.541 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 -0.344 -11.761 -5.827 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 0.037 -11.680 -7.088 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.029 -6.803 -5.754 1.00 0.00 H new ATOM 0 HA HIS A 595 -0.725 -8.057 -4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.433 -8.354 -6.887 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -0.896 -7.928 -7.613 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.082 -10.119 -8.541 1.00 0.00 H new ATOM 0 HE1 HIS A 595 -0.223 -12.624 -5.189 1.00 0.00 H new ATOM 0 HE2 HIS A 595 0.493 -12.420 -7.622 1.00 0.00 H new ATOM 853 N ALA A 596 -0.210 -5.496 -6.722 1.00 0.00 N ATOM 854 CA ALA A 596 0.786 -4.513 -7.127 1.00 0.00 C ATOM 855 C ALA A 596 1.324 -3.765 -5.915 1.00 0.00 C ATOM 856 O ALA A 596 2.536 -3.687 -5.701 1.00 0.00 O ATOM 857 CB ALA A 596 0.190 -3.538 -8.132 1.00 0.00 C ATOM 0 H ALA A 596 -1.132 -5.361 -7.137 1.00 0.00 H new ATOM 0 HA ALA A 596 1.615 -5.038 -7.602 1.00 0.00 H new ATOM 0 HB1 ALA A 596 0.946 -2.810 -8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.148 -4.084 -9.013 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.656 -3.021 -7.679 1.00 0.00 H new ATOM 863 N ILE A 597 0.411 -3.231 -5.118 1.00 0.00 N ATOM 864 CA ILE A 597 0.779 -2.500 -3.913 1.00 0.00 C ATOM 865 C ILE A 597 1.563 -3.403 -2.966 1.00 0.00 C ATOM 866 O ILE A 597 2.632 -3.033 -2.483 1.00 0.00 O ATOM 867 CB ILE A 597 -0.467 -1.945 -3.191 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.244 -1.013 -4.123 1.00 0.00 C ATOM 869 CG2 ILE A 597 -0.074 -1.218 -1.911 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.497 -0.439 -3.496 1.00 0.00 C ATOM 0 H ILE A 597 -0.594 -3.290 -5.284 1.00 0.00 H new ATOM 0 HA ILE A 597 1.404 -1.659 -4.212 1.00 0.00 H new ATOM 0 HB ILE A 597 -1.109 -2.782 -2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.593 -0.194 -4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.517 -1.560 -5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.969 -0.836 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.439 -1.909 -1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.589 -0.388 -2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -2.997 0.212 -4.213 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.167 -1.251 -3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.230 0.136 -2.609 1.00 0.00 H new ATOM 882 N TRP A 598 1.027 -4.596 -2.719 1.00 0.00 N ATOM 883 CA TRP A 598 1.681 -5.561 -1.843 1.00 0.00 C ATOM 884 C TRP A 598 3.097 -5.845 -2.330 1.00 0.00 C ATOM 885 O TRP A 598 4.033 -5.935 -1.535 1.00 0.00 O ATOM 886 CB TRP A 598 0.879 -6.863 -1.788 1.00 0.00 C ATOM 887 CG TRP A 598 1.403 -7.841 -0.781 1.00 0.00 C ATOM 888 CD1 TRP A 598 1.762 -7.575 0.510 1.00 0.00 C ATOM 889 CD2 TRP A 598 1.629 -9.241 -0.982 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.196 -8.726 1.124 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.124 -9.761 0.229 1.00 0.00 C ATOM 892 CE3 TRP A 598 1.460 -10.105 -2.067 1.00 0.00 C ATOM 893 CZ2 TRP A 598 2.452 -11.105 0.383 1.00 0.00 C ATOM 894 CZ3 TRP A 598 1.786 -11.440 -1.913 1.00 0.00 C ATOM 895 CH2 TRP A 598 2.276 -11.929 -0.696 1.00 0.00 C ATOM 0 H TRP A 598 0.142 -4.916 -3.113 1.00 0.00 H new ATOM 0 HA TRP A 598 1.730 -5.135 -0.841 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.160 -6.632 -1.553 1.00 0.00 H new ATOM 0 HB3 TRP A 598 0.887 -7.328 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP A 598 1.712 -6.604 0.979 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.519 -8.798 2.089 1.00 0.00 H new ATOM 0 HE3 TRP A 598 1.082 -9.737 -3.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 2.832 -11.484 1.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 1.661 -12.117 -2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 598 2.520 -12.977 -0.607 1.00 0.00 H new ATOM 906 N LYS A 599 3.246 -5.973 -3.645 1.00 0.00 N ATOM 907 CA LYS A 599 4.547 -6.233 -4.243 1.00 0.00 C ATOM 908 C LYS A 599 5.517 -5.109 -3.899 1.00 0.00 C ATOM 909 O LYS A 599 6.672 -5.354 -3.554 1.00 0.00 O ATOM 910 CB LYS A 599 4.420 -6.368 -5.762 1.00 0.00 C ATOM 911 CG LYS A 599 5.558 -7.147 -6.402 1.00 0.00 C ATOM 912 CD LYS A 599 5.178 -8.602 -6.630 1.00 0.00 C ATOM 913 CE LYS A 599 6.379 -9.521 -6.481 1.00 0.00 C ATOM 914 NZ LYS A 599 6.642 -9.864 -5.056 1.00 0.00 N ATOM 0 H LYS A 599 2.480 -5.901 -4.315 1.00 0.00 H new ATOM 0 HA LYS A 599 4.932 -7.170 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.477 -6.861 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 599 4.378 -5.373 -6.204 1.00 0.00 H new ATOM 0 HG2 LYS A 599 5.826 -6.686 -7.353 1.00 0.00 H new ATOM 0 HG3 LYS A 599 6.440 -7.096 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 599 4.405 -8.893 -5.919 1.00 0.00 H new ATOM 0 HD3 LYS A 599 4.753 -8.716 -7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 599 6.209 -10.436 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 599 7.259 -9.040 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 7.469 -10.492 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 6.829 -8.994 -4.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 5.812 -10.346 -4.656 1.00 0.00 H new ATOM 928 N GLY A 600 5.031 -3.874 -3.988 1.00 0.00 N ATOM 929 CA GLY A 600 5.861 -2.729 -3.673 1.00 0.00 C ATOM 930 C GLY A 600 6.339 -2.749 -2.235 1.00 0.00 C ATOM 931 O GLY A 600 7.501 -2.452 -1.954 1.00 0.00 O ATOM 0 H GLY A 600 4.078 -3.648 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.722 -2.712 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.299 -1.813 -3.855 1.00 0.00 H new ATOM 935 N ILE A 601 5.440 -3.105 -1.320 1.00 0.00 N ATOM 936 CA ILE A 601 5.777 -3.169 0.097 1.00 0.00 C ATOM 937 C ILE A 601 6.846 -4.228 0.354 1.00 0.00 C ATOM 938 O ILE A 601 7.782 -4.006 1.122 1.00 0.00 O ATOM 939 CB ILE A 601 4.540 -3.488 0.961 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.391 -2.532 0.630 1.00 0.00 C ATOM 941 CG2 ILE A 601 4.889 -3.408 2.440 1.00 0.00 C ATOM 942 CD1 ILE A 601 3.758 -1.072 0.773 1.00 0.00 C ATOM 0 H ILE A 601 4.474 -3.353 -1.536 1.00 0.00 H new ATOM 0 HA ILE A 601 6.159 -2.187 0.376 1.00 0.00 H new ATOM 0 HB ILE A 601 4.217 -4.504 0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.059 -2.716 -0.392 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.547 -2.752 1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.005 -3.636 3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.675 -4.128 2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.237 -2.403 2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 601 2.896 -0.454 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.062 -0.872 1.801 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.582 -0.836 0.099 1.00 0.00 H new ATOM 954 N LEU A 602 6.697 -5.379 -0.294 1.00 0.00 N ATOM 955 CA LEU A 602 7.643 -6.475 -0.139 1.00 0.00 C ATOM 956 C LEU A 602 8.997 -6.118 -0.744 1.00 0.00 C ATOM 957 O LEU A 602 10.043 -6.372 -0.147 1.00 0.00 O ATOM 958 CB LEU A 602 7.095 -7.741 -0.797 1.00 0.00 C ATOM 959 CG LEU A 602 6.087 -8.524 0.045 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.228 -9.414 -0.841 1.00 0.00 C ATOM 961 CD2 LEU A 602 6.804 -9.353 1.099 1.00 0.00 C ATOM 0 H LEU A 602 5.927 -5.576 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 602 7.781 -6.656 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 602 6.622 -7.466 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 602 7.931 -8.397 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 602 5.435 -7.812 0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.517 -9.963 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 602 4.686 -8.798 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 602 5.865 -10.119 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 602 6.071 -9.904 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.480 -10.056 0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.376 -8.694 1.753 1.00 0.00 H new ATOM 973 N ASP A 603 8.970 -5.529 -1.936 1.00 0.00 N ATOM 974 CA ASP A 603 10.195 -5.139 -2.625 1.00 0.00 C ATOM 975 C ASP A 603 11.009 -4.163 -1.780 1.00 0.00 C ATOM 976 O ASP A 603 12.239 -4.190 -1.794 1.00 0.00 O ATOM 977 CB ASP A 603 9.864 -4.509 -3.981 1.00 0.00 C ATOM 978 CG ASP A 603 10.214 -5.419 -5.141 1.00 0.00 C ATOM 979 OD1 ASP A 603 9.357 -6.242 -5.530 1.00 0.00 O ATOM 980 OD2 ASP A 603 11.343 -5.311 -5.662 1.00 0.00 O ATOM 0 H ASP A 603 8.113 -5.312 -2.445 1.00 0.00 H new ATOM 0 HA ASP A 603 10.793 -6.036 -2.786 1.00 0.00 H new ATOM 0 HB2 ASP A 603 8.801 -4.270 -4.018 1.00 0.00 H new ATOM 0 HB3 ASP A 603 10.406 -3.569 -4.084 1.00 0.00 H new