USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=19 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 -118:sc= -1.6 (180deg=-2.99!) USER MOD Set 1.2: A 595 HIS :FLIP no HD1:sc= -0.0459 F(o=-5.6!,f=-1.6) USER MOD Set 2.1: A 548 SER OG : rot 180:sc= 0.551 USER MOD Set 2.2: A 551 SER OG : rot -78:sc= 0.263 USER MOD Single : A 547 CYS SG : rot 180:sc= 0 USER MOD Single : A 558 CYS SG : rot -8:sc= 0.204 USER MOD Single : A 559 SER OG : rot 180:sc= 0 USER MOD Single : A 560 SER OG : rot 180:sc= 0 USER MOD Single : A 561 CYS SG : rot -100:sc= -2.46! USER MOD Single : A 564 TYR OH : rot 180:sc= 0 USER MOD Single : A 566 THR OG1 : rot -71:sc= 0.14 USER MOD Single : A 567 THR OG1 : rot 18:sc= 0.119 USER MOD Single : A 568 GLN : amide:sc= -0.0252 X(o=-0.025,f=-0.025) USER MOD Single : A 571 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= -0.611 USER MOD Single : A 574 TYR OH : rot 180:sc= 0 USER MOD Single : A 575 GLN : amide:sc= -0.65 K(o=-0.65,f=-1.4!) USER MOD Single : A 578 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 579 TYR OH : rot -177:sc= -4.5! USER MOD Single : A 580 SER OG : rot -77:sc= 1.29 USER MOD Single : A 586 SER OG : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0127) 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 8.851 7.315 3.476 1.00 0.00 N ATOM 82 CA CYS A 547 8.064 6.992 2.292 1.00 0.00 C ATOM 83 C CYS A 547 6.571 7.029 2.602 1.00 0.00 C ATOM 84 O CYS A 547 6.110 6.434 3.578 1.00 0.00 O ATOM 85 CB CYS A 547 8.460 5.618 1.753 1.00 0.00 C ATOM 86 SG CYS A 547 9.924 5.635 0.693 1.00 0.00 S ATOM 0 HA CYS A 547 8.271 7.743 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 547 8.641 4.948 2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 547 7.622 5.205 1.191 1.00 0.00 H new ATOM 0 HG CYS A 547 10.181 4.427 0.288 1.00 0.00 H new ATOM 92 N SER A 548 5.825 7.741 1.767 1.00 0.00 N ATOM 93 CA SER A 548 4.382 7.877 1.937 1.00 0.00 C ATOM 94 C SER A 548 3.626 7.027 0.925 1.00 0.00 C ATOM 95 O SER A 548 4.128 6.750 -0.163 1.00 0.00 O ATOM 96 CB SER A 548 3.968 9.341 1.766 1.00 0.00 C ATOM 97 OG SER A 548 4.068 9.738 0.408 1.00 0.00 O ATOM 0 H SER A 548 6.199 8.238 0.958 1.00 0.00 H new ATOM 0 HA SER A 548 4.132 7.534 2.941 1.00 0.00 H new ATOM 0 HB2 SER A 548 2.944 9.477 2.115 1.00 0.00 H new ATOM 0 HB3 SER A 548 4.602 9.977 2.383 1.00 0.00 H new ATOM 0 HG SER A 548 3.798 10.676 0.321 1.00 0.00 H new ATOM 103 N ILE A 549 2.402 6.645 1.276 1.00 0.00 N ATOM 104 CA ILE A 549 1.567 5.858 0.378 1.00 0.00 C ATOM 105 C ILE A 549 1.234 6.678 -0.865 1.00 0.00 C ATOM 106 O ILE A 549 1.001 6.131 -1.942 1.00 0.00 O ATOM 107 CB ILE A 549 0.248 5.429 1.056 1.00 0.00 C ATOM 108 CG1 ILE A 549 0.524 4.776 2.413 1.00 0.00 C ATOM 109 CG2 ILE A 549 -0.532 4.485 0.150 1.00 0.00 C ATOM 110 CD1 ILE A 549 1.180 3.417 2.315 1.00 0.00 C ATOM 0 H ILE A 549 1.969 6.867 2.172 1.00 0.00 H new ATOM 0 HA ILE A 549 2.127 4.962 0.108 1.00 0.00 H new ATOM 0 HB ILE A 549 -0.357 6.319 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 549 1.163 5.436 3.000 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.416 4.677 2.956 1.00 0.00 H new ATOM 0 HG21 ILE A 549 -1.459 4.192 0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 549 -0.763 4.989 -0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 549 0.067 3.598 -0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 549 1.343 3.019 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 549 0.533 2.740 1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 549 2.137 3.511 1.801 1.00 0.00 H new ATOM 122 N VAL A 550 1.218 8.001 -0.698 1.00 0.00 N ATOM 123 CA VAL A 550 0.918 8.916 -1.791 1.00 0.00 C ATOM 124 C VAL A 550 1.990 8.846 -2.875 1.00 0.00 C ATOM 125 O VAL A 550 1.680 8.691 -4.057 1.00 0.00 O ATOM 126 CB VAL A 550 0.804 10.365 -1.270 1.00 0.00 C ATOM 127 CG1 VAL A 550 0.697 11.358 -2.418 1.00 0.00 C ATOM 128 CG2 VAL A 550 -0.385 10.497 -0.330 1.00 0.00 C ATOM 0 H VAL A 550 1.411 8.462 0.191 1.00 0.00 H new ATOM 0 HA VAL A 550 -0.036 8.614 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 550 1.713 10.598 -0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 550 0.618 12.369 -2.018 1.00 0.00 H new ATOM 0 HG12 VAL A 550 1.584 11.284 -3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 550 -0.188 11.133 -3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 550 -0.453 11.524 0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 550 -1.300 10.238 -0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 550 -0.255 9.824 0.518 1.00 0.00 H new ATOM 138 N SER A 551 3.251 8.943 -2.468 1.00 0.00 N ATOM 139 CA SER A 551 4.358 8.871 -3.413 1.00 0.00 C ATOM 140 C SER A 551 4.593 7.423 -3.816 1.00 0.00 C ATOM 141 O SER A 551 4.896 7.120 -4.972 1.00 0.00 O ATOM 142 CB SER A 551 5.629 9.460 -2.797 1.00 0.00 C ATOM 143 OG SER A 551 6.060 8.694 -1.686 1.00 0.00 O ATOM 0 H SER A 551 3.531 9.071 -1.495 1.00 0.00 H new ATOM 0 HA SER A 551 4.104 9.454 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 551 6.419 9.494 -3.548 1.00 0.00 H new ATOM 0 HB3 SER A 551 5.443 10.487 -2.484 1.00 0.00 H new ATOM 0 HG SER A 551 5.511 8.913 -0.905 1.00 0.00 H new ATOM 149 N PHE A 552 4.434 6.534 -2.844 1.00 0.00 N ATOM 150 CA PHE A 552 4.607 5.107 -3.063 1.00 0.00 C ATOM 151 C PHE A 552 3.622 4.607 -4.118 1.00 0.00 C ATOM 152 O PHE A 552 3.995 3.872 -5.032 1.00 0.00 O ATOM 153 CB PHE A 552 4.414 4.364 -1.737 1.00 0.00 C ATOM 154 CG PHE A 552 4.011 2.926 -1.881 1.00 0.00 C ATOM 155 CD1 PHE A 552 2.912 2.439 -1.198 1.00 0.00 C ATOM 156 CD2 PHE A 552 4.727 2.065 -2.694 1.00 0.00 C ATOM 157 CE1 PHE A 552 2.531 1.121 -1.320 1.00 0.00 C ATOM 158 CE2 PHE A 552 4.353 0.743 -2.823 1.00 0.00 C ATOM 159 CZ PHE A 552 3.253 0.268 -2.135 1.00 0.00 C ATOM 0 H PHE A 552 4.183 6.782 -1.887 1.00 0.00 H new ATOM 0 HA PHE A 552 5.615 4.915 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 552 5.343 4.412 -1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 552 3.656 4.884 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 552 2.345 3.101 -0.560 1.00 0.00 H new ATOM 0 HD2 PHE A 552 5.588 2.432 -3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 552 1.670 0.754 -0.780 1.00 0.00 H new ATOM 0 HE2 PHE A 552 4.919 0.081 -3.461 1.00 0.00 H new ATOM 0 HZ PHE A 552 2.958 -0.766 -2.233 1.00 0.00 H new ATOM 169 N LEU A 553 2.363 5.019 -3.988 1.00 0.00 N ATOM 170 CA LEU A 553 1.329 4.619 -4.935 1.00 0.00 C ATOM 171 C LEU A 553 1.515 5.343 -6.263 1.00 0.00 C ATOM 172 O LEU A 553 1.327 4.760 -7.330 1.00 0.00 O ATOM 173 CB LEU A 553 -0.063 4.917 -4.373 1.00 0.00 C ATOM 174 CG LEU A 553 -0.601 3.880 -3.385 1.00 0.00 C ATOM 175 CD1 LEU A 553 -1.854 4.402 -2.698 1.00 0.00 C ATOM 176 CD2 LEU A 553 -0.889 2.566 -4.095 1.00 0.00 C ATOM 0 H LEU A 553 2.036 5.628 -3.238 1.00 0.00 H new ATOM 0 HA LEU A 553 1.418 3.545 -5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 553 -0.038 5.888 -3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 553 -0.763 5.001 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 553 0.159 3.699 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 553 -2.224 3.653 -1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 553 -1.617 5.318 -2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 553 -2.619 4.610 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 553 -1.271 1.840 -3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 553 -1.632 2.729 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 553 0.029 2.185 -4.542 1.00 0.00 H new ATOM 188 N ALA A 554 1.889 6.617 -6.188 1.00 0.00 N ATOM 189 CA ALA A 554 2.107 7.419 -7.385 1.00 0.00 C ATOM 190 C ALA A 554 3.111 6.744 -8.310 1.00 0.00 C ATOM 191 O ALA A 554 2.958 6.761 -9.532 1.00 0.00 O ATOM 192 CB ALA A 554 2.585 8.814 -7.008 1.00 0.00 C ATOM 0 H ALA A 554 2.047 7.115 -5.312 1.00 0.00 H new ATOM 0 HA ALA A 554 1.159 7.508 -7.916 1.00 0.00 H new ATOM 0 HB1 ALA A 554 2.743 9.401 -7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 554 1.833 9.301 -6.387 1.00 0.00 H new ATOM 0 HB3 ALA A 554 3.521 8.741 -6.454 1.00 0.00 H new ATOM 198 N ARG A 555 4.134 6.142 -7.716 1.00 0.00 N ATOM 199 CA ARG A 555 5.162 5.449 -8.481 1.00 0.00 C ATOM 200 C ARG A 555 4.575 4.233 -9.193 1.00 0.00 C ATOM 201 O ARG A 555 5.038 3.846 -10.266 1.00 0.00 O ATOM 202 CB ARG A 555 6.309 5.017 -7.563 1.00 0.00 C ATOM 203 CG ARG A 555 7.531 5.918 -7.651 1.00 0.00 C ATOM 204 CD ARG A 555 7.777 6.665 -6.348 1.00 0.00 C ATOM 205 NE ARG A 555 9.178 6.599 -5.937 1.00 0.00 N ATOM 206 CZ ARG A 555 9.750 5.512 -5.425 1.00 0.00 C ATOM 207 NH1 ARG A 555 9.045 4.400 -5.257 1.00 0.00 N ATOM 208 NH2 ARG A 555 11.030 5.537 -5.078 1.00 0.00 N ATOM 0 H ARG A 555 4.274 6.120 -6.706 1.00 0.00 H new ATOM 0 HA ARG A 555 5.551 6.137 -9.232 1.00 0.00 H new ATOM 0 HB2 ARG A 555 5.953 5.001 -6.533 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.601 3.997 -7.815 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.407 5.319 -7.898 1.00 0.00 H new ATOM 0 HG3 ARG A 555 7.397 6.635 -8.461 1.00 0.00 H new ATOM 0 HD2 ARG A 555 7.482 7.708 -6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 555 7.148 6.243 -5.564 1.00 0.00 H new ATOM 0 HE ARG A 555 9.751 7.435 -6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 555 8.060 4.376 -5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 555 9.488 3.570 -4.864 1.00 0.00 H new ATOM 0 HH21 ARG A 555 11.576 6.389 -5.204 1.00 0.00 H new ATOM 0 HH22 ARG A 555 11.468 4.704 -4.686 1.00 0.00 H new ATOM 222 N LEU A 556 3.550 3.636 -8.589 1.00 0.00 N ATOM 223 CA LEU A 556 2.898 2.466 -9.167 1.00 0.00 C ATOM 224 C LEU A 556 1.724 2.871 -10.056 1.00 0.00 C ATOM 225 O LEU A 556 1.261 2.085 -10.881 1.00 0.00 O ATOM 226 CB LEU A 556 2.411 1.528 -8.059 1.00 0.00 C ATOM 227 CG LEU A 556 3.506 0.996 -7.133 1.00 0.00 C ATOM 228 CD1 LEU A 556 2.981 0.849 -5.713 1.00 0.00 C ATOM 229 CD2 LEU A 556 4.037 -0.334 -7.647 1.00 0.00 C ATOM 0 H LEU A 556 3.154 3.944 -7.701 1.00 0.00 H new ATOM 0 HA LEU A 556 3.631 1.945 -9.783 1.00 0.00 H new ATOM 0 HB2 LEU A 556 1.672 2.055 -7.456 1.00 0.00 H new ATOM 0 HB3 LEU A 556 1.902 0.681 -8.519 1.00 0.00 H new ATOM 0 HG LEU A 556 4.326 1.714 -7.122 1.00 0.00 H new ATOM 0 HD11 LEU A 556 3.774 0.469 -5.069 1.00 0.00 H new ATOM 0 HD12 LEU A 556 2.649 1.820 -5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 556 2.143 0.152 -5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 556 4.815 -0.699 -6.977 1.00 0.00 H new ATOM 0 HD22 LEU A 556 3.224 -1.059 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 556 4.452 -0.198 -8.646 1.00 0.00 H new ATOM 241 N GLY A 557 1.245 4.101 -9.884 1.00 0.00 N ATOM 242 CA GLY A 557 0.131 4.580 -10.683 1.00 0.00 C ATOM 243 C GLY A 557 -1.213 4.213 -10.085 1.00 0.00 C ATOM 244 O GLY A 557 -2.134 3.824 -10.803 1.00 0.00 O ATOM 0 H GLY A 557 1.608 4.772 -9.207 1.00 0.00 H new ATOM 0 HA2 GLY A 557 0.198 5.664 -10.781 1.00 0.00 H new ATOM 0 HA3 GLY A 557 0.204 4.164 -11.688 1.00 0.00 H new ATOM 248 N CYS A 558 -1.327 4.336 -8.766 1.00 0.00 N ATOM 249 CA CYS A 558 -2.569 4.013 -8.073 1.00 0.00 C ATOM 250 C CYS A 558 -2.716 4.849 -6.803 1.00 0.00 C ATOM 251 O CYS A 558 -3.007 4.321 -5.729 1.00 0.00 O ATOM 252 CB CYS A 558 -2.612 2.523 -7.727 1.00 0.00 C ATOM 253 SG CYS A 558 -2.459 1.428 -9.158 1.00 0.00 S ATOM 0 H CYS A 558 -0.575 4.657 -8.156 1.00 0.00 H new ATOM 0 HA CYS A 558 -3.400 4.247 -8.738 1.00 0.00 H new ATOM 0 HB2 CYS A 558 -1.808 2.301 -7.025 1.00 0.00 H new ATOM 0 HB3 CYS A 558 -3.550 2.307 -7.216 1.00 0.00 H new ATOM 0 HG CYS A 558 -2.517 2.131 -10.250 1.00 0.00 H new ATOM 259 N SER A 559 -2.513 6.156 -6.935 1.00 0.00 N ATOM 260 CA SER A 559 -2.621 7.065 -5.800 1.00 0.00 C ATOM 261 C SER A 559 -4.023 7.030 -5.200 1.00 0.00 C ATOM 262 O SER A 559 -4.203 7.266 -4.005 1.00 0.00 O ATOM 263 CB SER A 559 -2.272 8.491 -6.229 1.00 0.00 C ATOM 264 OG SER A 559 -0.901 8.602 -6.569 1.00 0.00 O ATOM 0 H SER A 559 -2.273 6.609 -7.817 1.00 0.00 H new ATOM 0 HA SER A 559 -1.914 6.737 -5.038 1.00 0.00 H new ATOM 0 HB2 SER A 559 -2.886 8.777 -7.083 1.00 0.00 H new ATOM 0 HB3 SER A 559 -2.507 9.184 -5.421 1.00 0.00 H new ATOM 0 HG SER A 559 -0.705 9.523 -6.841 1.00 0.00 H new ATOM 270 N SER A 560 -5.015 6.735 -6.035 1.00 0.00 N ATOM 271 CA SER A 560 -6.400 6.673 -5.583 1.00 0.00 C ATOM 272 C SER A 560 -6.574 5.625 -4.486 1.00 0.00 C ATOM 273 O SER A 560 -7.472 5.732 -3.650 1.00 0.00 O ATOM 274 CB SER A 560 -7.327 6.355 -6.758 1.00 0.00 C ATOM 275 OG SER A 560 -6.947 5.148 -7.395 1.00 0.00 O ATOM 0 H SER A 560 -4.885 6.535 -7.027 1.00 0.00 H new ATOM 0 HA SER A 560 -6.663 7.647 -5.172 1.00 0.00 H new ATOM 0 HB2 SER A 560 -8.355 6.275 -6.403 1.00 0.00 H new ATOM 0 HB3 SER A 560 -7.301 7.173 -7.478 1.00 0.00 H new ATOM 0 HG SER A 560 -7.556 4.966 -8.141 1.00 0.00 H new ATOM 281 N CYS A 561 -5.714 4.613 -4.496 1.00 0.00 N ATOM 282 CA CYS A 561 -5.776 3.545 -3.504 1.00 0.00 C ATOM 283 C CYS A 561 -5.577 4.087 -2.090 1.00 0.00 C ATOM 284 O CYS A 561 -5.943 3.434 -1.112 1.00 0.00 O ATOM 285 CB CYS A 561 -4.718 2.480 -3.803 1.00 0.00 C ATOM 286 SG CYS A 561 -5.221 1.268 -5.046 1.00 0.00 S ATOM 0 H CYS A 561 -4.965 4.509 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 561 -6.768 3.096 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 561 -3.807 2.973 -4.140 1.00 0.00 H new ATOM 0 HB3 CYS A 561 -4.474 1.956 -2.879 1.00 0.00 H new ATOM 0 HG CYS A 561 -5.612 0.178 -4.456 1.00 0.00 H new ATOM 292 N LEU A 562 -4.992 5.277 -1.985 1.00 0.00 N ATOM 293 CA LEU A 562 -4.743 5.892 -0.684 1.00 0.00 C ATOM 294 C LEU A 562 -6.016 5.965 0.153 1.00 0.00 C ATOM 295 O LEU A 562 -5.980 5.761 1.364 1.00 0.00 O ATOM 296 CB LEU A 562 -4.154 7.292 -0.855 1.00 0.00 C ATOM 297 CG LEU A 562 -3.081 7.664 0.171 1.00 0.00 C ATOM 298 CD1 LEU A 562 -1.700 7.595 -0.456 1.00 0.00 C ATOM 299 CD2 LEU A 562 -3.338 9.049 0.742 1.00 0.00 C ATOM 0 H LEU A 562 -4.682 5.833 -2.782 1.00 0.00 H new ATOM 0 HA LEU A 562 -4.025 5.263 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 562 -3.725 7.371 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 562 -4.962 8.021 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 562 -3.127 6.945 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 562 -0.949 7.863 0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 562 -1.513 6.582 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 562 -1.645 8.291 -1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 562 -2.563 9.292 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 562 -3.323 9.783 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 562 -4.312 9.066 1.231 1.00 0.00 H new ATOM 311 N ASP A 563 -7.137 6.256 -0.497 1.00 0.00 N ATOM 312 CA ASP A 563 -8.416 6.356 0.199 1.00 0.00 C ATOM 313 C ASP A 563 -8.678 5.106 1.033 1.00 0.00 C ATOM 314 O ASP A 563 -9.242 5.182 2.124 1.00 0.00 O ATOM 315 CB ASP A 563 -9.551 6.564 -0.803 1.00 0.00 C ATOM 316 CG ASP A 563 -9.346 7.797 -1.662 1.00 0.00 C ATOM 317 OD1 ASP A 563 -9.793 7.789 -2.828 1.00 0.00 O ATOM 318 OD2 ASP A 563 -8.740 8.770 -1.168 1.00 0.00 O ATOM 0 H ASP A 563 -7.187 6.426 -1.501 1.00 0.00 H new ATOM 0 HA ASP A 563 -8.372 7.215 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 563 -9.631 5.687 -1.445 1.00 0.00 H new ATOM 0 HB3 ASP A 563 -10.495 6.652 -0.265 1.00 0.00 H new ATOM 323 N TYR A 564 -8.257 3.959 0.514 1.00 0.00 N ATOM 324 CA TYR A 564 -8.438 2.697 1.206 1.00 0.00 C ATOM 325 C TYR A 564 -7.517 2.605 2.419 1.00 0.00 C ATOM 326 O TYR A 564 -7.877 2.019 3.440 1.00 0.00 O ATOM 327 CB TYR A 564 -8.159 1.539 0.251 1.00 0.00 C ATOM 328 CG TYR A 564 -8.952 1.609 -1.034 1.00 0.00 C ATOM 329 CD1 TYR A 564 -10.340 1.649 -1.015 1.00 0.00 C ATOM 330 CD2 TYR A 564 -8.311 1.631 -2.267 1.00 0.00 C ATOM 331 CE1 TYR A 564 -11.068 1.711 -2.188 1.00 0.00 C ATOM 332 CE2 TYR A 564 -9.032 1.695 -3.444 1.00 0.00 C ATOM 333 CZ TYR A 564 -10.410 1.734 -3.400 1.00 0.00 C ATOM 334 OH TYR A 564 -11.132 1.797 -4.569 1.00 0.00 O ATOM 0 H TYR A 564 -7.786 3.881 -0.388 1.00 0.00 H new ATOM 0 HA TYR A 564 -9.469 2.639 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 564 -7.096 1.525 0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 564 -8.384 0.600 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 564 -10.859 1.631 -0.068 1.00 0.00 H new ATOM 0 HD2 TYR A 564 -7.232 1.598 -2.306 1.00 0.00 H new ATOM 0 HE1 TYR A 564 -12.147 1.741 -2.156 1.00 0.00 H new ATOM 0 HE2 TYR A 564 -8.519 1.714 -4.394 1.00 0.00 H new ATOM 0 HH TYR A 564 -10.518 1.807 -5.333 1.00 0.00 H new ATOM 344 N PHE A 565 -6.326 3.187 2.301 1.00 0.00 N ATOM 345 CA PHE A 565 -5.358 3.168 3.391 1.00 0.00 C ATOM 346 C PHE A 565 -5.758 4.147 4.490 1.00 0.00 C ATOM 347 O PHE A 565 -5.783 3.799 5.671 1.00 0.00 O ATOM 348 CB PHE A 565 -3.962 3.514 2.866 1.00 0.00 C ATOM 349 CG PHE A 565 -3.355 2.436 2.014 1.00 0.00 C ATOM 350 CD1 PHE A 565 -3.016 2.686 0.696 1.00 0.00 C ATOM 351 CD2 PHE A 565 -3.123 1.175 2.534 1.00 0.00 C ATOM 352 CE1 PHE A 565 -2.456 1.697 -0.091 1.00 0.00 C ATOM 353 CE2 PHE A 565 -2.565 0.180 1.754 1.00 0.00 C ATOM 354 CZ PHE A 565 -2.230 0.442 0.439 1.00 0.00 C ATOM 0 H PHE A 565 -6.010 3.676 1.463 1.00 0.00 H new ATOM 0 HA PHE A 565 -5.342 2.163 3.813 1.00 0.00 H new ATOM 0 HB2 PHE A 565 -4.019 4.435 2.286 1.00 0.00 H new ATOM 0 HB3 PHE A 565 -3.303 3.711 3.712 1.00 0.00 H new ATOM 0 HD1 PHE A 565 -3.191 3.666 0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 565 -3.381 0.966 3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 565 -2.196 1.905 -1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 565 -2.391 -0.801 2.171 1.00 0.00 H new ATOM 0 HZ PHE A 565 -1.792 -0.333 -0.173 1.00 0.00 H new ATOM 364 N THR A 566 -6.080 5.373 4.089 1.00 0.00 N ATOM 365 CA THR A 566 -6.483 6.407 5.035 1.00 0.00 C ATOM 366 C THR A 566 -7.738 5.991 5.792 1.00 0.00 C ATOM 367 O THR A 566 -7.847 6.204 7.000 1.00 0.00 O ATOM 368 CB THR A 566 -6.730 7.728 4.305 1.00 0.00 C ATOM 369 OG1 THR A 566 -7.511 7.520 3.141 1.00 0.00 O ATOM 370 CG2 THR A 566 -5.456 8.427 3.885 1.00 0.00 C ATOM 0 H THR A 566 -6.070 5.674 3.115 1.00 0.00 H new ATOM 0 HA THR A 566 -5.674 6.542 5.753 1.00 0.00 H new ATOM 0 HB THR A 566 -7.252 8.361 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 566 -6.973 7.057 2.465 1.00 0.00 H new ATOM 0 HG21 THR A 566 -5.703 9.357 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 566 -4.854 8.647 4.767 1.00 0.00 H new ATOM 0 HG23 THR A 566 -4.891 7.781 3.212 1.00 0.00 H new ATOM 378 N THR A 567 -8.685 5.394 5.075 1.00 0.00 N ATOM 379 CA THR A 567 -9.935 4.947 5.680 1.00 0.00 C ATOM 380 C THR A 567 -9.679 3.974 6.830 1.00 0.00 C ATOM 381 O THR A 567 -10.541 3.775 7.685 1.00 0.00 O ATOM 382 CB THR A 567 -10.828 4.284 4.630 1.00 0.00 C ATOM 383 OG1 THR A 567 -10.086 3.364 3.845 1.00 0.00 O ATOM 384 CG2 THR A 567 -11.482 5.273 3.689 1.00 0.00 C ATOM 0 H THR A 567 -8.611 5.209 4.075 1.00 0.00 H new ATOM 0 HA THR A 567 -10.441 5.825 6.081 1.00 0.00 H new ATOM 0 HB THR A 567 -11.609 3.776 5.196 1.00 0.00 H new ATOM 0 HG1 THR A 567 -9.254 3.134 4.309 1.00 0.00 H new ATOM 0 HG21 THR A 567 -12.101 4.736 2.970 1.00 0.00 H new ATOM 0 HG22 THR A 567 -12.104 5.962 4.260 1.00 0.00 H new ATOM 0 HG23 THR A 567 -10.713 5.834 3.158 1.00 0.00 H new ATOM 392 N GLN A 568 -8.494 3.367 6.846 1.00 0.00 N ATOM 393 CA GLN A 568 -8.143 2.415 7.894 1.00 0.00 C ATOM 394 C GLN A 568 -7.136 3.010 8.877 1.00 0.00 C ATOM 395 O GLN A 568 -6.913 2.463 9.956 1.00 0.00 O ATOM 396 CB GLN A 568 -7.568 1.145 7.269 1.00 0.00 C ATOM 397 CG GLN A 568 -7.259 0.051 8.278 1.00 0.00 C ATOM 398 CD GLN A 568 -8.509 -0.522 8.918 1.00 0.00 C ATOM 399 OE1 GLN A 568 -8.844 -0.194 10.056 1.00 0.00 O ATOM 400 NE2 GLN A 568 -9.206 -1.383 8.186 1.00 0.00 N ATOM 0 H GLN A 568 -7.765 3.517 6.148 1.00 0.00 H new ATOM 0 HA GLN A 568 -9.051 2.174 8.447 1.00 0.00 H new ATOM 0 HB2 GLN A 568 -8.276 0.760 6.535 1.00 0.00 H new ATOM 0 HB3 GLN A 568 -6.655 1.398 6.730 1.00 0.00 H new ATOM 0 HG2 GLN A 568 -6.709 -0.750 7.783 1.00 0.00 H new ATOM 0 HG3 GLN A 568 -6.608 0.452 9.055 1.00 0.00 H new ATOM 0 HE21 GLN A 568 -8.891 -1.626 7.247 1.00 0.00 H new ATOM 0 HE22 GLN A 568 -10.057 -1.801 8.563 1.00 0.00 H new ATOM 409 N GLY A 569 -6.532 4.133 8.501 1.00 0.00 N ATOM 410 CA GLY A 569 -5.559 4.776 9.368 1.00 0.00 C ATOM 411 C GLY A 569 -4.132 4.569 8.900 1.00 0.00 C ATOM 412 O GLY A 569 -3.201 4.570 9.705 1.00 0.00 O ATOM 0 H GLY A 569 -6.698 4.609 7.614 1.00 0.00 H new ATOM 0 HA2 GLY A 569 -5.770 5.844 9.415 1.00 0.00 H new ATOM 0 HA3 GLY A 569 -5.666 4.385 10.380 1.00 0.00 H new ATOM 416 N LEU A 570 -3.961 4.389 7.594 1.00 0.00 N ATOM 417 CA LEU A 570 -2.639 4.179 7.015 1.00 0.00 C ATOM 418 C LEU A 570 -2.319 5.271 5.998 1.00 0.00 C ATOM 419 O LEU A 570 -3.031 5.438 5.009 1.00 0.00 O ATOM 420 CB LEU A 570 -2.568 2.802 6.351 1.00 0.00 C ATOM 421 CG LEU A 570 -2.951 1.626 7.254 1.00 0.00 C ATOM 422 CD1 LEU A 570 -4.225 0.965 6.757 1.00 0.00 C ATOM 423 CD2 LEU A 570 -1.820 0.610 7.326 1.00 0.00 C ATOM 0 H LEU A 570 -4.723 4.384 6.916 1.00 0.00 H new ATOM 0 HA LEU A 570 -1.900 4.225 7.815 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -3.224 2.801 5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -1.553 2.644 5.985 1.00 0.00 H new ATOM 0 HG LEU A 570 -3.129 2.012 8.258 1.00 0.00 H new ATOM 0 HD11 LEU A 570 -4.482 0.132 7.411 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -5.037 1.692 6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 570 -4.072 0.596 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 570 -2.114 -0.217 7.973 1.00 0.00 H new ATOM 0 HD22 LEU A 570 -1.607 0.231 6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 570 -0.927 1.087 7.730 1.00 0.00 H new ATOM 435 N THR A 571 -1.251 6.022 6.253 1.00 0.00 N ATOM 436 CA THR A 571 -0.851 7.105 5.359 1.00 0.00 C ATOM 437 C THR A 571 0.590 6.940 4.874 1.00 0.00 C ATOM 438 O THR A 571 0.959 7.466 3.825 1.00 0.00 O ATOM 439 CB THR A 571 -1.007 8.454 6.063 1.00 0.00 C ATOM 440 OG1 THR A 571 -0.764 8.326 7.452 1.00 0.00 O ATOM 441 CG2 THR A 571 -2.382 9.063 5.892 1.00 0.00 C ATOM 0 H THR A 571 -0.649 5.902 7.068 1.00 0.00 H new ATOM 0 HA THR A 571 -1.504 7.068 4.487 1.00 0.00 H new ATOM 0 HB THR A 571 -0.275 9.111 5.593 1.00 0.00 H new ATOM 0 HG1 THR A 571 -0.867 9.200 7.884 1.00 0.00 H new ATOM 0 HG21 THR A 571 -2.425 10.018 6.416 1.00 0.00 H new ATOM 0 HG22 THR A 571 -2.581 9.221 4.832 1.00 0.00 H new ATOM 0 HG23 THR A 571 -3.132 8.389 6.305 1.00 0.00 H new ATOM 449 N THR A 572 1.401 6.217 5.640 1.00 0.00 N ATOM 450 CA THR A 572 2.799 6.001 5.276 1.00 0.00 C ATOM 451 C THR A 572 3.030 4.577 4.788 1.00 0.00 C ATOM 452 O THR A 572 2.368 3.640 5.238 1.00 0.00 O ATOM 453 CB THR A 572 3.715 6.284 6.470 1.00 0.00 C ATOM 454 OG1 THR A 572 3.810 5.145 7.311 1.00 0.00 O ATOM 455 CG2 THR A 572 3.257 7.448 7.323 1.00 0.00 C ATOM 0 H THR A 572 1.117 5.772 6.513 1.00 0.00 H new ATOM 0 HA THR A 572 3.036 6.690 4.465 1.00 0.00 H new ATOM 0 HB THR A 572 4.681 6.537 6.034 1.00 0.00 H new ATOM 0 HG1 THR A 572 4.401 5.345 8.067 1.00 0.00 H new ATOM 0 HG21 THR A 572 3.954 7.590 8.149 1.00 0.00 H new ATOM 0 HG22 THR A 572 3.225 8.353 6.716 1.00 0.00 H new ATOM 0 HG23 THR A 572 2.263 7.240 7.718 1.00 0.00 H new ATOM 463 N ILE A 573 3.988 4.416 3.882 1.00 0.00 N ATOM 464 CA ILE A 573 4.320 3.101 3.353 1.00 0.00 C ATOM 465 C ILE A 573 4.898 2.229 4.459 1.00 0.00 C ATOM 466 O ILE A 573 4.596 1.040 4.556 1.00 0.00 O ATOM 467 CB ILE A 573 5.327 3.198 2.183 1.00 0.00 C ATOM 468 CG1 ILE A 573 5.251 1.946 1.307 1.00 0.00 C ATOM 469 CG2 ILE A 573 6.748 3.402 2.695 1.00 0.00 C ATOM 470 CD1 ILE A 573 6.270 1.935 0.189 1.00 0.00 C ATOM 0 H ILE A 573 4.547 5.179 3.500 1.00 0.00 H new ATOM 0 HA ILE A 573 3.403 2.652 2.972 1.00 0.00 H new ATOM 0 HB ILE A 573 5.058 4.065 1.580 1.00 0.00 H new ATOM 0 HG12 ILE A 573 5.398 1.065 1.931 1.00 0.00 H new ATOM 0 HG13 ILE A 573 4.251 1.871 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 573 7.433 3.466 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 573 6.797 4.324 3.274 1.00 0.00 H new ATOM 0 HG23 ILE A 573 7.031 2.561 3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 573 6.161 1.020 -0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 573 6.110 2.798 -0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 573 7.274 1.979 0.611 1.00 0.00 H new ATOM 482 N TYR A 574 5.731 2.842 5.295 1.00 0.00 N ATOM 483 CA TYR A 574 6.359 2.138 6.407 1.00 0.00 C ATOM 484 C TYR A 574 5.309 1.472 7.288 1.00 0.00 C ATOM 485 O TYR A 574 5.507 0.358 7.774 1.00 0.00 O ATOM 486 CB TYR A 574 7.200 3.105 7.242 1.00 0.00 C ATOM 487 CG TYR A 574 8.495 3.513 6.576 1.00 0.00 C ATOM 488 CD1 TYR A 574 8.896 4.843 6.550 1.00 0.00 C ATOM 489 CD2 TYR A 574 9.317 2.568 5.974 1.00 0.00 C ATOM 490 CE1 TYR A 574 10.079 5.219 5.942 1.00 0.00 C ATOM 491 CE2 TYR A 574 10.501 2.936 5.365 1.00 0.00 C ATOM 492 CZ TYR A 574 10.877 4.262 5.352 1.00 0.00 C ATOM 493 OH TYR A 574 12.057 4.634 4.747 1.00 0.00 O ATOM 0 H TYR A 574 5.987 3.827 5.223 1.00 0.00 H new ATOM 0 HA TYR A 574 7.008 1.365 5.995 1.00 0.00 H new ATOM 0 HB2 TYR A 574 6.611 3.998 7.450 1.00 0.00 H new ATOM 0 HB3 TYR A 574 7.426 2.641 8.202 1.00 0.00 H new ATOM 0 HD1 TYR A 574 8.274 5.595 7.012 1.00 0.00 H new ATOM 0 HD2 TYR A 574 9.025 1.528 5.982 1.00 0.00 H new ATOM 0 HE1 TYR A 574 10.377 6.257 5.929 1.00 0.00 H new ATOM 0 HE2 TYR A 574 11.128 2.189 4.902 1.00 0.00 H new ATOM 0 HH TYR A 574 12.501 3.841 4.381 1.00 0.00 H new ATOM 503 N GLN A 575 4.189 2.158 7.483 1.00 0.00 N ATOM 504 CA GLN A 575 3.103 1.631 8.301 1.00 0.00 C ATOM 505 C GLN A 575 2.611 0.290 7.760 1.00 0.00 C ATOM 506 O GLN A 575 2.009 -0.499 8.489 1.00 0.00 O ATOM 507 CB GLN A 575 1.945 2.630 8.350 1.00 0.00 C ATOM 508 CG GLN A 575 2.070 3.651 9.469 1.00 0.00 C ATOM 509 CD GLN A 575 0.726 4.071 10.029 1.00 0.00 C ATOM 510 OE1 GLN A 575 -0.160 4.503 9.291 1.00 0.00 O ATOM 511 NE2 GLN A 575 0.565 3.945 11.342 1.00 0.00 N ATOM 0 H GLN A 575 4.009 3.080 7.086 1.00 0.00 H new ATOM 0 HA GLN A 575 3.485 1.475 9.310 1.00 0.00 H new ATOM 0 HB2 GLN A 575 1.887 3.154 7.396 1.00 0.00 H new ATOM 0 HB3 GLN A 575 1.010 2.084 8.471 1.00 0.00 H new ATOM 0 HG2 GLN A 575 2.679 3.233 10.271 1.00 0.00 H new ATOM 0 HG3 GLN A 575 2.595 4.531 9.096 1.00 0.00 H new ATOM 0 HE21 GLN A 575 1.326 3.582 11.917 1.00 0.00 H new ATOM 0 HE22 GLN A 575 -0.319 4.211 11.775 1.00 0.00 H new ATOM 520 N ILE A 576 2.870 0.036 6.479 1.00 0.00 N ATOM 521 CA ILE A 576 2.452 -1.211 5.847 1.00 0.00 C ATOM 522 C ILE A 576 3.641 -1.962 5.249 1.00 0.00 C ATOM 523 O ILE A 576 3.466 -2.874 4.440 1.00 0.00 O ATOM 524 CB ILE A 576 1.403 -0.959 4.744 1.00 0.00 C ATOM 525 CG1 ILE A 576 1.988 -0.090 3.630 1.00 0.00 C ATOM 526 CG2 ILE A 576 0.164 -0.306 5.336 1.00 0.00 C ATOM 527 CD1 ILE A 576 0.991 0.241 2.541 1.00 0.00 C ATOM 0 H ILE A 576 3.367 0.677 5.860 1.00 0.00 H new ATOM 0 HA ILE A 576 2.005 -1.823 6.630 1.00 0.00 H new ATOM 0 HB ILE A 576 1.118 -1.918 4.312 1.00 0.00 H new ATOM 0 HG12 ILE A 576 2.364 0.837 4.062 1.00 0.00 H new ATOM 0 HG13 ILE A 576 2.841 -0.605 3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 576 -0.568 -0.133 4.547 1.00 0.00 H new ATOM 0 HG22 ILE A 576 -0.266 -0.961 6.094 1.00 0.00 H new ATOM 0 HG23 ILE A 576 0.437 0.646 5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 576 1.472 0.860 1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 576 0.633 -0.681 2.083 1.00 0.00 H new ATOM 0 HD13 ILE A 576 0.149 0.783 2.971 1.00 0.00 H new ATOM 539 N GLU A 577 4.851 -1.578 5.647 1.00 0.00 N ATOM 540 CA GLU A 577 6.063 -2.222 5.146 1.00 0.00 C ATOM 541 C GLU A 577 5.993 -3.739 5.314 1.00 0.00 C ATOM 542 O GLU A 577 6.628 -4.484 4.568 1.00 0.00 O ATOM 543 CB GLU A 577 7.292 -1.675 5.873 1.00 0.00 C ATOM 544 CG GLU A 577 8.609 -2.066 5.221 1.00 0.00 C ATOM 545 CD GLU A 577 9.684 -2.401 6.237 1.00 0.00 C ATOM 546 OE1 GLU A 577 10.464 -1.494 6.598 1.00 0.00 O ATOM 547 OE2 GLU A 577 9.747 -3.569 6.671 1.00 0.00 O ATOM 0 H GLU A 577 5.019 -0.825 6.314 1.00 0.00 H new ATOM 0 HA GLU A 577 6.145 -1.999 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 577 7.225 -0.588 5.914 1.00 0.00 H new ATOM 0 HB3 GLU A 577 7.285 -2.034 6.902 1.00 0.00 H new ATOM 0 HG2 GLU A 577 8.448 -2.926 4.571 1.00 0.00 H new ATOM 0 HG3 GLU A 577 8.954 -1.248 4.588 1.00 0.00 H new ATOM 554 N HIS A 578 5.222 -4.189 6.299 1.00 0.00 N ATOM 555 CA HIS A 578 5.075 -5.618 6.565 1.00 0.00 C ATOM 556 C HIS A 578 3.625 -6.064 6.378 1.00 0.00 C ATOM 557 O HIS A 578 3.185 -7.039 6.987 1.00 0.00 O ATOM 558 CB HIS A 578 5.540 -5.939 7.987 1.00 0.00 C ATOM 559 CG HIS A 578 6.650 -6.942 8.043 1.00 0.00 C ATOM 560 ND1 HIS A 578 6.446 -8.276 8.328 1.00 0.00 N ATOM 561 CD2 HIS A 578 7.984 -6.800 7.852 1.00 0.00 C ATOM 562 CE1 HIS A 578 7.604 -8.910 8.311 1.00 0.00 C ATOM 563 NE2 HIS A 578 8.552 -8.039 8.023 1.00 0.00 N ATOM 0 H HIS A 578 4.689 -3.586 6.926 1.00 0.00 H new ATOM 0 HA HIS A 578 5.695 -6.161 5.852 1.00 0.00 H new ATOM 0 HB2 HIS A 578 5.869 -5.018 8.469 1.00 0.00 H new ATOM 0 HB3 HIS A 578 4.693 -6.315 8.561 1.00 0.00 H new ATOM 0 HD2 HIS A 578 8.503 -5.884 7.611 1.00 0.00 H new ATOM 0 HE1 HIS A 578 7.750 -9.963 8.501 1.00 0.00 H new ATOM 0 HE2 HIS A 578 9.546 -8.251 7.941 1.00 0.00 H new ATOM 572 N TYR A 579 2.888 -5.342 5.540 1.00 0.00 N ATOM 573 CA TYR A 579 1.488 -5.662 5.284 1.00 0.00 C ATOM 574 C TYR A 579 1.328 -6.885 4.391 1.00 0.00 C ATOM 575 O TYR A 579 2.098 -7.102 3.456 1.00 0.00 O ATOM 576 CB TYR A 579 0.775 -4.471 4.646 1.00 0.00 C ATOM 577 CG TYR A 579 -0.154 -3.752 5.593 1.00 0.00 C ATOM 578 CD1 TYR A 579 -1.352 -3.221 5.141 1.00 0.00 C ATOM 579 CD2 TYR A 579 0.159 -3.619 6.939 1.00 0.00 C ATOM 580 CE1 TYR A 579 -2.216 -2.576 6.001 1.00 0.00 C ATOM 581 CE2 TYR A 579 -0.698 -2.973 7.809 1.00 0.00 C ATOM 582 CZ TYR A 579 -1.887 -2.455 7.335 1.00 0.00 C ATOM 583 OH TYR A 579 -2.751 -1.815 8.197 1.00 0.00 O ATOM 0 H TYR A 579 3.236 -4.532 5.027 1.00 0.00 H new ATOM 0 HA TYR A 579 1.036 -5.890 6.249 1.00 0.00 H new ATOM 0 HB2 TYR A 579 1.520 -3.767 4.275 1.00 0.00 H new ATOM 0 HB3 TYR A 579 0.206 -4.817 3.783 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -1.613 -3.314 4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 579 1.087 -4.027 7.312 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -3.145 -2.168 5.632 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -0.440 -2.874 8.853 1.00 0.00 H new ATOM 0 HH TYR A 579 -2.351 -1.773 9.091 1.00 0.00 H new ATOM 593 N SER A 580 0.296 -7.665 4.688 1.00 0.00 N ATOM 594 CA SER A 580 -0.020 -8.861 3.923 1.00 0.00 C ATOM 595 C SER A 580 -1.157 -8.573 2.954 1.00 0.00 C ATOM 596 O SER A 580 -1.852 -7.565 3.089 1.00 0.00 O ATOM 597 CB SER A 580 -0.432 -9.993 4.864 1.00 0.00 C ATOM 598 OG SER A 580 -1.767 -9.813 5.314 1.00 0.00 O ATOM 0 H SER A 580 -0.342 -7.486 5.463 1.00 0.00 H new ATOM 0 HA SER A 580 0.866 -9.161 3.364 1.00 0.00 H new ATOM 0 HB2 SER A 580 -0.342 -10.950 4.350 1.00 0.00 H new ATOM 0 HB3 SER A 580 0.244 -10.026 5.719 1.00 0.00 H new ATOM 0 HG SER A 580 -1.787 -9.128 6.014 1.00 0.00 H new ATOM 604 N MET A 581 -1.368 -9.465 1.995 1.00 0.00 N ATOM 605 CA MET A 581 -2.454 -9.289 1.039 1.00 0.00 C ATOM 606 C MET A 581 -3.782 -9.222 1.787 1.00 0.00 C ATOM 607 O MET A 581 -4.726 -8.560 1.351 1.00 0.00 O ATOM 608 CB MET A 581 -2.473 -10.436 0.025 1.00 0.00 C ATOM 609 CG MET A 581 -1.092 -10.833 -0.471 1.00 0.00 C ATOM 610 SD MET A 581 -1.070 -11.220 -2.233 1.00 0.00 S ATOM 611 CE MET A 581 -1.506 -9.630 -2.934 1.00 0.00 C ATOM 0 H MET A 581 -0.810 -10.308 1.859 1.00 0.00 H new ATOM 0 HA MET A 581 -2.299 -8.358 0.494 1.00 0.00 H new ATOM 0 HB2 MET A 581 -2.950 -11.304 0.480 1.00 0.00 H new ATOM 0 HB3 MET A 581 -3.087 -10.146 -0.828 1.00 0.00 H new ATOM 0 HG2 MET A 581 -0.392 -10.021 -0.273 1.00 0.00 H new ATOM 0 HG3 MET A 581 -0.743 -11.699 0.091 1.00 0.00 H new ATOM 0 HE1 MET A 581 -2.444 -9.719 -3.482 1.00 0.00 H new ATOM 0 HE2 MET A 581 -1.620 -8.899 -2.134 1.00 0.00 H new ATOM 0 HE3 MET A 581 -0.719 -9.304 -3.614 1.00 0.00 H new ATOM 621 N ASP A 582 -3.835 -9.901 2.933 1.00 0.00 N ATOM 622 CA ASP A 582 -5.028 -9.912 3.765 1.00 0.00 C ATOM 623 C ASP A 582 -5.275 -8.529 4.352 1.00 0.00 C ATOM 624 O ASP A 582 -6.366 -7.974 4.217 1.00 0.00 O ATOM 625 CB ASP A 582 -4.885 -10.941 4.889 1.00 0.00 C ATOM 626 CG ASP A 582 -6.226 -11.456 5.375 1.00 0.00 C ATOM 627 OD1 ASP A 582 -7.073 -10.626 5.768 1.00 0.00 O ATOM 628 OD2 ASP A 582 -6.428 -12.688 5.364 1.00 0.00 O ATOM 0 H ASP A 582 -3.060 -10.451 3.303 1.00 0.00 H new ATOM 0 HA ASP A 582 -5.880 -10.188 3.144 1.00 0.00 H new ATOM 0 HB2 ASP A 582 -4.283 -11.779 4.537 1.00 0.00 H new ATOM 0 HB3 ASP A 582 -4.347 -10.491 5.724 1.00 0.00 H new ATOM 633 N ASP A 583 -4.252 -7.965 4.995 1.00 0.00 N ATOM 634 CA ASP A 583 -4.370 -6.633 5.584 1.00 0.00 C ATOM 635 C ASP A 583 -4.755 -5.620 4.515 1.00 0.00 C ATOM 636 O ASP A 583 -5.701 -4.851 4.679 1.00 0.00 O ATOM 637 CB ASP A 583 -3.051 -6.209 6.242 1.00 0.00 C ATOM 638 CG ASP A 583 -2.586 -7.195 7.295 1.00 0.00 C ATOM 639 OD1 ASP A 583 -3.320 -7.396 8.285 1.00 0.00 O ATOM 640 OD2 ASP A 583 -1.487 -7.766 7.130 1.00 0.00 O ATOM 0 H ASP A 583 -3.341 -8.406 5.120 1.00 0.00 H new ATOM 0 HA ASP A 583 -5.147 -6.667 6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 583 -2.282 -6.110 5.476 1.00 0.00 H new ATOM 0 HB3 ASP A 583 -3.175 -5.227 6.698 1.00 0.00 H new ATOM 645 N LEU A 584 -4.010 -5.638 3.414 1.00 0.00 N ATOM 646 CA LEU A 584 -4.253 -4.733 2.297 1.00 0.00 C ATOM 647 C LEU A 584 -5.699 -4.871 1.811 1.00 0.00 C ATOM 648 O LEU A 584 -6.353 -3.888 1.431 1.00 0.00 O ATOM 649 CB LEU A 584 -3.264 -5.047 1.170 1.00 0.00 C ATOM 650 CG LEU A 584 -2.575 -3.830 0.551 1.00 0.00 C ATOM 651 CD1 LEU A 584 -1.720 -4.238 -0.640 1.00 0.00 C ATOM 652 CD2 LEU A 584 -3.603 -2.791 0.149 1.00 0.00 C ATOM 0 H LEU A 584 -3.227 -6.276 3.272 1.00 0.00 H new ATOM 0 HA LEU A 584 -4.105 -3.703 2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.499 -5.720 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -3.793 -5.584 0.383 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.916 -3.390 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.240 -3.355 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.957 -4.945 -0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.350 -4.706 -1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.098 -1.930 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.289 -3.221 -0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -4.163 -2.473 1.029 1.00 0.00 H new ATOM 664 N ALA A 585 -6.201 -6.102 1.851 1.00 0.00 N ATOM 665 CA ALA A 585 -7.571 -6.379 1.447 1.00 0.00 C ATOM 666 C ALA A 585 -8.538 -5.899 2.523 1.00 0.00 C ATOM 667 O ALA A 585 -9.658 -5.483 2.227 1.00 0.00 O ATOM 668 CB ALA A 585 -7.758 -7.866 1.184 1.00 0.00 C ATOM 0 H ALA A 585 -5.678 -6.922 2.159 1.00 0.00 H new ATOM 0 HA ALA A 585 -7.781 -5.841 0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 585 -8.788 -8.055 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 585 -7.083 -8.182 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 585 -7.536 -8.427 2.092 1.00 0.00 H new ATOM 674 N SER A 586 -8.084 -5.949 3.774 1.00 0.00 N ATOM 675 CA SER A 586 -8.895 -5.507 4.902 1.00 0.00 C ATOM 676 C SER A 586 -9.142 -4.007 4.816 1.00 0.00 C ATOM 677 O SER A 586 -10.200 -3.517 5.210 1.00 0.00 O ATOM 678 CB SER A 586 -8.202 -5.851 6.222 1.00 0.00 C ATOM 679 OG SER A 586 -8.640 -7.104 6.718 1.00 0.00 O ATOM 0 H SER A 586 -7.158 -6.292 4.030 1.00 0.00 H new ATOM 0 HA SER A 586 -9.854 -6.024 4.865 1.00 0.00 H new ATOM 0 HB2 SER A 586 -7.122 -5.872 6.074 1.00 0.00 H new ATOM 0 HB3 SER A 586 -8.408 -5.073 6.958 1.00 0.00 H new ATOM 0 HG SER A 586 -8.181 -7.301 7.561 1.00 0.00 H new ATOM 685 N LEU A 587 -8.162 -3.285 4.277 1.00 0.00 N ATOM 686 CA LEU A 587 -8.283 -1.838 4.117 1.00 0.00 C ATOM 687 C LEU A 587 -9.272 -1.509 3.000 1.00 0.00 C ATOM 688 O LEU A 587 -9.658 -0.353 2.825 1.00 0.00 O ATOM 689 CB LEU A 587 -6.927 -1.188 3.809 1.00 0.00 C ATOM 690 CG LEU A 587 -5.690 -2.014 4.168 1.00 0.00 C ATOM 691 CD1 LEU A 587 -4.427 -1.283 3.745 1.00 0.00 C ATOM 692 CD2 LEU A 587 -5.663 -2.314 5.659 1.00 0.00 C ATOM 0 H LEU A 587 -7.280 -3.676 3.945 1.00 0.00 H new ATOM 0 HA LEU A 587 -8.649 -1.434 5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.890 -0.959 2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -6.872 -0.238 4.341 1.00 0.00 H new ATOM 0 HG LEU A 587 -5.737 -2.961 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.555 -1.882 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -4.445 -1.119 2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.374 -0.322 4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -4.776 -2.902 5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -5.638 -1.379 6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -6.555 -2.877 5.933 1.00 0.00 H new ATOM 704 N LYS A 588 -9.678 -2.544 2.254 1.00 0.00 N ATOM 705 CA LYS A 588 -10.629 -2.409 1.152 1.00 0.00 C ATOM 706 C LYS A 588 -9.930 -2.276 -0.199 1.00 0.00 C ATOM 707 O LYS A 588 -10.564 -1.896 -1.184 1.00 0.00 O ATOM 708 CB LYS A 588 -11.570 -1.221 1.372 1.00 0.00 C ATOM 709 CG LYS A 588 -12.931 -1.389 0.713 1.00 0.00 C ATOM 710 CD LYS A 588 -13.146 -0.377 -0.402 1.00 0.00 C ATOM 711 CE LYS A 588 -14.531 0.245 -0.333 1.00 0.00 C ATOM 712 NZ LYS A 588 -15.606 -0.767 -0.520 1.00 0.00 N ATOM 0 H LYS A 588 -9.353 -3.500 2.401 1.00 0.00 H new ATOM 0 HA LYS A 588 -11.217 -3.327 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -11.710 -1.073 2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -11.098 -0.318 0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -13.018 -2.398 0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -13.714 -1.276 1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -12.391 0.406 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -13.013 -0.865 -1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -14.660 0.737 0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -14.621 1.015 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -16.530 -0.290 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -15.450 -1.278 -1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -15.590 -1.441 0.272 1.00 0.00 H new ATOM 726 N ILE A 589 -8.635 -2.597 -0.265 1.00 0.00 N ATOM 727 CA ILE A 589 -7.923 -2.507 -1.534 1.00 0.00 C ATOM 728 C ILE A 589 -8.187 -3.754 -2.381 1.00 0.00 C ATOM 729 O ILE A 589 -7.892 -4.873 -1.963 1.00 0.00 O ATOM 730 CB ILE A 589 -6.407 -2.307 -1.326 1.00 0.00 C ATOM 731 CG1 ILE A 589 -6.136 -0.878 -0.851 1.00 0.00 C ATOM 732 CG2 ILE A 589 -5.636 -2.596 -2.610 1.00 0.00 C ATOM 733 CD1 ILE A 589 -5.766 -0.781 0.610 1.00 0.00 C ATOM 0 H ILE A 589 -8.073 -2.913 0.526 1.00 0.00 H new ATOM 0 HA ILE A 589 -8.300 -1.632 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 589 -6.065 -3.009 -0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 589 -5.330 -0.453 -1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 589 -7.022 -0.270 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 589 -4.570 -2.447 -2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 589 -5.813 -3.627 -2.917 1.00 0.00 H new ATOM 0 HG23 ILE A 589 -5.973 -1.920 -3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 589 -5.589 0.262 0.872 1.00 0.00 H new ATOM 0 HD12 ILE A 589 -6.580 -1.175 1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 589 -4.861 -1.360 0.795 1.00 0.00 H new ATOM 745 N PRO A 590 -8.767 -3.573 -3.582 1.00 0.00 N ATOM 746 CA PRO A 590 -9.092 -4.686 -4.487 1.00 0.00 C ATOM 747 C PRO A 590 -7.883 -5.553 -4.813 1.00 0.00 C ATOM 748 O PRO A 590 -6.743 -5.173 -4.552 1.00 0.00 O ATOM 749 CB PRO A 590 -9.607 -3.985 -5.747 1.00 0.00 C ATOM 750 CG PRO A 590 -10.086 -2.657 -5.272 1.00 0.00 C ATOM 751 CD PRO A 590 -9.165 -2.272 -4.150 1.00 0.00 C ATOM 0 HA PRO A 590 -9.812 -5.371 -4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 590 -8.818 -3.878 -6.491 1.00 0.00 H new ATOM 0 HB3 PRO A 590 -10.412 -4.552 -6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 590 -10.056 -1.920 -6.074 1.00 0.00 H new ATOM 0 HG3 PRO A 590 -11.119 -2.713 -4.929 1.00 0.00 H new ATOM 0 HD2 PRO A 590 -8.304 -1.709 -4.511 1.00 0.00 H new ATOM 0 HD3 PRO A 590 -9.668 -1.647 -3.412 1.00 0.00 H new ATOM 759 N GLU A 591 -8.144 -6.726 -5.383 1.00 0.00 N ATOM 760 CA GLU A 591 -7.084 -7.658 -5.745 1.00 0.00 C ATOM 761 C GLU A 591 -6.208 -7.091 -6.858 1.00 0.00 C ATOM 762 O GLU A 591 -4.982 -7.177 -6.801 1.00 0.00 O ATOM 763 CB GLU A 591 -7.684 -8.994 -6.185 1.00 0.00 C ATOM 764 CG GLU A 591 -6.647 -10.086 -6.398 1.00 0.00 C ATOM 765 CD GLU A 591 -7.048 -11.403 -5.763 1.00 0.00 C ATOM 766 OE1 GLU A 591 -6.833 -11.564 -4.543 1.00 0.00 O ATOM 767 OE2 GLU A 591 -7.577 -12.274 -6.485 1.00 0.00 O ATOM 0 H GLU A 591 -9.084 -7.053 -5.604 1.00 0.00 H new ATOM 0 HA GLU A 591 -6.460 -7.815 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 591 -8.400 -9.326 -5.434 1.00 0.00 H new ATOM 0 HB3 GLU A 591 -8.239 -8.846 -7.111 1.00 0.00 H new ATOM 0 HG2 GLU A 591 -6.495 -10.234 -7.467 1.00 0.00 H new ATOM 0 HG3 GLU A 591 -5.693 -9.762 -5.982 1.00 0.00 H new ATOM 774 N GLN A 592 -6.847 -6.515 -7.869 1.00 0.00 N ATOM 775 CA GLN A 592 -6.130 -5.936 -9.001 1.00 0.00 C ATOM 776 C GLN A 592 -5.189 -4.819 -8.553 1.00 0.00 C ATOM 777 O GLN A 592 -4.260 -4.455 -9.274 1.00 0.00 O ATOM 778 CB GLN A 592 -7.121 -5.397 -10.034 1.00 0.00 C ATOM 779 CG GLN A 592 -6.482 -5.049 -11.368 1.00 0.00 C ATOM 780 CD GLN A 592 -7.489 -4.541 -12.381 1.00 0.00 C ATOM 781 OE1 GLN A 592 -8.468 -5.220 -12.694 1.00 0.00 O ATOM 782 NE2 GLN A 592 -7.255 -3.341 -12.899 1.00 0.00 N ATOM 0 H GLN A 592 -7.862 -6.436 -7.929 1.00 0.00 H new ATOM 0 HA GLN A 592 -5.529 -6.725 -9.453 1.00 0.00 H new ATOM 0 HB2 GLN A 592 -7.902 -6.140 -10.198 1.00 0.00 H new ATOM 0 HB3 GLN A 592 -7.606 -4.508 -9.630 1.00 0.00 H new ATOM 0 HG2 GLN A 592 -5.714 -4.291 -11.212 1.00 0.00 H new ATOM 0 HG3 GLN A 592 -5.982 -5.931 -11.769 1.00 0.00 H new ATOM 0 HE21 GLN A 592 -6.431 -2.813 -12.611 1.00 0.00 H new ATOM 0 HE22 GLN A 592 -7.899 -2.947 -13.585 1.00 0.00 H new ATOM 791 N PHE A 593 -5.435 -4.272 -7.365 1.00 0.00 N ATOM 792 CA PHE A 593 -4.606 -3.193 -6.839 1.00 0.00 C ATOM 793 C PHE A 593 -3.705 -3.683 -5.710 1.00 0.00 C ATOM 794 O PHE A 593 -2.526 -3.335 -5.652 1.00 0.00 O ATOM 795 CB PHE A 593 -5.487 -2.045 -6.338 1.00 0.00 C ATOM 796 CG PHE A 593 -6.248 -1.351 -7.430 1.00 0.00 C ATOM 797 CD1 PHE A 593 -7.629 -1.443 -7.496 1.00 0.00 C ATOM 798 CD2 PHE A 593 -5.583 -0.606 -8.391 1.00 0.00 C ATOM 799 CE1 PHE A 593 -8.332 -0.804 -8.498 1.00 0.00 C ATOM 800 CE2 PHE A 593 -6.281 0.034 -9.397 1.00 0.00 C ATOM 801 CZ PHE A 593 -7.658 -0.065 -9.451 1.00 0.00 C ATOM 0 H PHE A 593 -6.198 -4.557 -6.751 1.00 0.00 H new ATOM 0 HA PHE A 593 -3.972 -2.836 -7.650 1.00 0.00 H new ATOM 0 HB2 PHE A 593 -6.194 -2.434 -5.605 1.00 0.00 H new ATOM 0 HB3 PHE A 593 -4.861 -1.316 -5.823 1.00 0.00 H new ATOM 0 HD1 PHE A 593 -8.162 -2.021 -6.755 1.00 0.00 H new ATOM 0 HD2 PHE A 593 -4.507 -0.525 -8.353 1.00 0.00 H new ATOM 0 HE1 PHE A 593 -9.408 -0.882 -8.537 1.00 0.00 H new ATOM 0 HE2 PHE A 593 -5.751 0.611 -10.140 1.00 0.00 H new ATOM 0 HZ PHE A 593 -8.206 0.434 -10.236 1.00 0.00 H new ATOM 811 N ARG A 594 -4.265 -4.488 -4.812 1.00 0.00 N ATOM 812 CA ARG A 594 -3.506 -5.015 -3.682 1.00 0.00 C ATOM 813 C ARG A 594 -2.269 -5.774 -4.153 1.00 0.00 C ATOM 814 O ARG A 594 -1.236 -5.762 -3.489 1.00 0.00 O ATOM 815 CB ARG A 594 -4.390 -5.923 -2.815 1.00 0.00 C ATOM 816 CG ARG A 594 -4.420 -7.376 -3.266 1.00 0.00 C ATOM 817 CD ARG A 594 -5.391 -8.200 -2.434 1.00 0.00 C ATOM 818 NE ARG A 594 -6.765 -7.722 -2.554 1.00 0.00 N ATOM 819 CZ ARG A 594 -7.834 -8.446 -2.228 1.00 0.00 C ATOM 820 NH1 ARG A 594 -7.690 -9.682 -1.766 1.00 0.00 N ATOM 821 NH2 ARG A 594 -9.049 -7.933 -2.365 1.00 0.00 N ATOM 0 H ARG A 594 -5.239 -4.789 -4.844 1.00 0.00 H new ATOM 0 HA ARG A 594 -3.175 -4.169 -3.080 1.00 0.00 H new ATOM 0 HB2 ARG A 594 -4.036 -5.881 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 594 -5.407 -5.532 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 594 -4.707 -7.426 -4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 594 -3.420 -7.803 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 594 -5.342 -9.242 -2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 594 -5.087 -8.168 -1.388 1.00 0.00 H new ATOM 0 HE ARG A 594 -6.915 -6.777 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 594 -6.757 -10.081 -1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 594 -8.512 -10.233 -1.518 1.00 0.00 H new ATOM 0 HH21 ARG A 594 -9.165 -6.984 -2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 594 -9.868 -8.488 -2.115 1.00 0.00 H new ATOM 835 N HIS A 595 -2.380 -6.437 -5.298 1.00 0.00 N ATOM 836 CA HIS A 595 -1.265 -7.202 -5.844 1.00 0.00 C ATOM 837 C HIS A 595 -0.087 -6.288 -6.171 1.00 0.00 C ATOM 838 O HIS A 595 1.046 -6.555 -5.771 1.00 0.00 O ATOM 839 CB HIS A 595 -1.706 -7.965 -7.096 1.00 0.00 C ATOM 840 CG HIS A 595 -1.534 -9.448 -6.982 1.00 0.00 C ATOM 841 ND1 HIS A 595 -1.963 -10.320 -6.037 1.00 0.00 N flip ATOM 842 CD2 HIS A 595 -0.850 -10.201 -7.913 1.00 0.00 C flip ATOM 843 CE1 HIS A 595 -1.533 -11.569 -6.412 1.00 0.00 C flip ATOM 844 NE2 HIS A 595 -0.866 -11.471 -7.546 1.00 0.00 N flip ATOM 0 H HIS A 595 -3.228 -6.461 -5.865 1.00 0.00 H new ATOM 0 HA HIS A 595 -0.943 -7.919 -5.089 1.00 0.00 H new ATOM 0 HB2 HIS A 595 -2.754 -7.743 -7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 595 -1.134 -7.605 -7.951 1.00 0.00 H new ATOM 0 HD2 HIS A 595 -0.376 -9.814 -8.803 1.00 0.00 H new ATOM 0 HE1 HIS A 595 -1.712 -12.484 -5.867 1.00 0.00 H new ATOM 0 HE2 HIS A 595 -0.436 -12.244 -8.054 1.00 0.00 H new ATOM 853 N ALA A 596 -0.362 -5.209 -6.896 1.00 0.00 N ATOM 854 CA ALA A 596 0.678 -4.257 -7.269 1.00 0.00 C ATOM 855 C ALA A 596 1.252 -3.575 -6.035 1.00 0.00 C ATOM 856 O ALA A 596 2.468 -3.533 -5.839 1.00 0.00 O ATOM 857 CB ALA A 596 0.127 -3.224 -8.239 1.00 0.00 C ATOM 0 H ALA A 596 -1.294 -4.972 -7.236 1.00 0.00 H new ATOM 0 HA ALA A 596 1.482 -4.803 -7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 596 0.915 -2.521 -8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 596 -0.235 -3.725 -9.137 1.00 0.00 H new ATOM 0 HB3 ALA A 596 -0.695 -2.685 -7.768 1.00 0.00 H new ATOM 863 N ILE A 597 0.365 -3.050 -5.202 1.00 0.00 N ATOM 864 CA ILE A 597 0.770 -2.373 -3.976 1.00 0.00 C ATOM 865 C ILE A 597 1.569 -3.317 -3.081 1.00 0.00 C ATOM 866 O ILE A 597 2.595 -2.937 -2.521 1.00 0.00 O ATOM 867 CB ILE A 597 -0.453 -1.836 -3.202 1.00 0.00 C ATOM 868 CG1 ILE A 597 -1.285 -0.918 -4.101 1.00 0.00 C ATOM 869 CG2 ILE A 597 -0.015 -1.096 -1.946 1.00 0.00 C ATOM 870 CD1 ILE A 597 -2.581 -0.465 -3.467 1.00 0.00 C ATOM 0 H ILE A 597 -0.643 -3.080 -5.353 1.00 0.00 H new ATOM 0 HA ILE A 597 1.398 -1.529 -4.259 1.00 0.00 H new ATOM 0 HB ILE A 597 -1.069 -2.683 -2.900 1.00 0.00 H new ATOM 0 HG12 ILE A 597 -0.691 -0.042 -4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 597 -1.508 -1.439 -5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 597 -0.893 -0.726 -1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 597 0.540 -1.775 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 597 0.622 -0.256 -2.222 1.00 0.00 H new ATOM 0 HD11 ILE A 597 -3.118 0.182 -4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 597 -3.195 -1.335 -3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 597 -2.365 0.085 -2.551 1.00 0.00 H new ATOM 882 N TRP A 598 1.096 -4.554 -2.962 1.00 0.00 N ATOM 883 CA TRP A 598 1.772 -5.557 -2.146 1.00 0.00 C ATOM 884 C TRP A 598 3.190 -5.789 -2.653 1.00 0.00 C ATOM 885 O TRP A 598 4.141 -5.837 -1.873 1.00 0.00 O ATOM 886 CB TRP A 598 0.993 -6.874 -2.160 1.00 0.00 C ATOM 887 CG TRP A 598 1.505 -7.877 -1.172 1.00 0.00 C ATOM 888 CD1 TRP A 598 1.654 -7.699 0.173 1.00 0.00 C ATOM 889 CD2 TRP A 598 1.936 -9.214 -1.451 1.00 0.00 C ATOM 890 NE1 TRP A 598 2.151 -8.842 0.748 1.00 0.00 N ATOM 891 CE2 TRP A 598 2.333 -9.787 -0.228 1.00 0.00 C ATOM 892 CE3 TRP A 598 2.024 -9.983 -2.616 1.00 0.00 C ATOM 893 CZ2 TRP A 598 2.810 -11.093 -0.137 1.00 0.00 C ATOM 894 CZ3 TRP A 598 2.498 -11.278 -2.523 1.00 0.00 C ATOM 895 CH2 TRP A 598 2.886 -11.822 -1.293 1.00 0.00 C ATOM 0 H TRP A 598 0.247 -4.886 -3.420 1.00 0.00 H new ATOM 0 HA TRP A 598 1.819 -5.187 -1.122 1.00 0.00 H new ATOM 0 HB2 TRP A 598 -0.057 -6.669 -1.948 1.00 0.00 H new ATOM 0 HB3 TRP A 598 1.039 -7.304 -3.160 1.00 0.00 H new ATOM 0 HD1 TRP A 598 1.416 -6.791 0.707 1.00 0.00 H new ATOM 0 HE1 TRP A 598 2.352 -8.968 1.740 1.00 0.00 H new ATOM 0 HE3 TRP A 598 1.727 -9.573 -3.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 598 3.109 -11.515 0.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 598 2.570 -11.881 -3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 598 3.253 -12.837 -1.255 1.00 0.00 H new ATOM 906 N LYS A 599 3.325 -5.925 -3.970 1.00 0.00 N ATOM 907 CA LYS A 599 4.628 -6.145 -4.586 1.00 0.00 C ATOM 908 C LYS A 599 5.582 -5.010 -4.235 1.00 0.00 C ATOM 909 O LYS A 599 6.750 -5.241 -3.922 1.00 0.00 O ATOM 910 CB LYS A 599 4.485 -6.258 -6.106 1.00 0.00 C ATOM 911 CG LYS A 599 5.480 -7.216 -6.739 1.00 0.00 C ATOM 912 CD LYS A 599 6.769 -6.507 -7.124 1.00 0.00 C ATOM 913 CE LYS A 599 7.887 -7.496 -7.414 1.00 0.00 C ATOM 914 NZ LYS A 599 8.220 -7.548 -8.865 1.00 0.00 N ATOM 0 H LYS A 599 2.548 -5.887 -4.629 1.00 0.00 H new ATOM 0 HA LYS A 599 5.038 -7.078 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 599 3.474 -6.587 -6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 599 4.611 -5.270 -6.549 1.00 0.00 H new ATOM 0 HG2 LYS A 599 5.702 -8.024 -6.042 1.00 0.00 H new ATOM 0 HG3 LYS A 599 5.036 -7.671 -7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 599 6.595 -5.886 -8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 599 7.073 -5.840 -6.317 1.00 0.00 H new ATOM 0 HE2 LYS A 599 8.775 -7.216 -6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 599 7.591 -8.488 -7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 599 8.986 -8.234 -9.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 599 7.380 -7.840 -9.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 599 8.527 -6.607 -9.185 1.00 0.00 H new ATOM 928 N GLY A 600 5.073 -3.783 -4.282 1.00 0.00 N ATOM 929 CA GLY A 600 5.892 -2.631 -3.960 1.00 0.00 C ATOM 930 C GLY A 600 6.403 -2.672 -2.533 1.00 0.00 C ATOM 931 O GLY A 600 7.584 -2.434 -2.283 1.00 0.00 O ATOM 0 H GLY A 600 4.109 -3.567 -4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 600 6.738 -2.586 -4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 600 5.311 -1.721 -4.110 1.00 0.00 H new ATOM 935 N ILE A 601 5.511 -2.980 -1.595 1.00 0.00 N ATOM 936 CA ILE A 601 5.879 -3.058 -0.186 1.00 0.00 C ATOM 937 C ILE A 601 6.886 -4.180 0.052 1.00 0.00 C ATOM 938 O ILE A 601 7.752 -4.078 0.920 1.00 0.00 O ATOM 939 CB ILE A 601 4.642 -3.291 0.709 1.00 0.00 C ATOM 940 CG1 ILE A 601 3.578 -2.225 0.438 1.00 0.00 C ATOM 941 CG2 ILE A 601 5.038 -3.289 2.181 1.00 0.00 C ATOM 942 CD1 ILE A 601 4.008 -0.827 0.825 1.00 0.00 C ATOM 0 H ILE A 601 4.529 -3.179 -1.786 1.00 0.00 H new ATOM 0 HA ILE A 601 6.331 -2.102 0.079 1.00 0.00 H new ATOM 0 HB ILE A 601 4.222 -4.267 0.468 1.00 0.00 H new ATOM 0 HG12 ILE A 601 3.325 -2.238 -0.622 1.00 0.00 H new ATOM 0 HG13 ILE A 601 2.671 -2.482 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 601 4.153 -3.455 2.796 1.00 0.00 H new ATOM 0 HG22 ILE A 601 5.761 -4.084 2.364 1.00 0.00 H new ATOM 0 HG23 ILE A 601 5.483 -2.327 2.437 1.00 0.00 H new ATOM 0 HD11 ILE A 601 3.204 -0.125 0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 601 4.233 -0.798 1.891 1.00 0.00 H new ATOM 0 HD13 ILE A 601 4.897 -0.550 0.259 1.00 0.00 H new ATOM 954 N LEU A 602 6.764 -5.251 -0.727 1.00 0.00 N ATOM 955 CA LEU A 602 7.661 -6.395 -0.601 1.00 0.00 C ATOM 956 C LEU A 602 9.081 -6.025 -1.020 1.00 0.00 C ATOM 957 O LEU A 602 10.048 -6.366 -0.338 1.00 0.00 O ATOM 958 CB LEU A 602 7.154 -7.560 -1.453 1.00 0.00 C ATOM 959 CG LEU A 602 6.124 -8.462 -0.769 1.00 0.00 C ATOM 960 CD1 LEU A 602 5.489 -9.405 -1.778 1.00 0.00 C ATOM 961 CD2 LEU A 602 6.770 -9.245 0.363 1.00 0.00 C ATOM 0 H LEU A 602 6.053 -5.350 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 602 7.679 -6.697 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 602 6.714 -7.158 -2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 602 8.007 -8.170 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 602 5.340 -7.833 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 602 4.759 -10.039 -1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 602 4.991 -8.825 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 602 6.261 -10.028 -2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 602 6.023 -9.881 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 602 7.574 -9.864 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 602 7.177 -8.552 1.099 1.00 0.00 H new ATOM 973 N ASP A 603 9.200 -5.329 -2.145 1.00 0.00 N ATOM 974 CA ASP A 603 10.502 -4.914 -2.655 1.00 0.00 C ATOM 975 C ASP A 603 11.243 -4.061 -1.629 1.00 0.00 C ATOM 976 O ASP A 603 12.457 -4.187 -1.463 1.00 0.00 O ATOM 977 CB ASP A 603 10.339 -4.136 -3.961 1.00 0.00 C ATOM 978 CG ASP A 603 11.447 -4.429 -4.952 1.00 0.00 C ATOM 979 OD1 ASP A 603 11.357 -5.456 -5.656 1.00 0.00 O ATOM 980 OD2 ASP A 603 12.405 -3.631 -5.026 1.00 0.00 O ATOM 0 H ASP A 603 8.410 -5.040 -2.722 1.00 0.00 H new ATOM 0 HA ASP A 603 11.090 -5.811 -2.847 1.00 0.00 H new ATOM 0 HB2 ASP A 603 9.378 -4.385 -4.411 1.00 0.00 H new ATOM 0 HB3 ASP A 603 10.322 -3.068 -3.744 1.00 0.00 H new