USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 387 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 564 CYS SG : rot -127:sc= 1.78 USER MOD Set 1.2: A 567 CYS SG : rot -119:sc= -3.26! USER MOD Set 1.3: A 596 HIS : no HE2:sc= -0.541 K(o=-1.3,f=-4!) USER MOD Set 1.4: A 599 CYS SG : rot 170:sc= 0.761 USER MOD Set 2.1: A 550 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 579 SER OG : rot -86:sc= 1.26 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 560 MET CE :methyl -137:sc= -0.217 (180deg=-1.03) USER MOD Single : A 563 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 168:sc= -0.129 (180deg=-0.511) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 180:sc= 0 USER MOD Single : A 585 LYS NZ :NH3+ -171:sc=-0.00845 (180deg=-0.0952) USER MOD Single : A 586 ASN : amide:sc= -0.54 K(o=-0.54,f=-4!) USER MOD Single : A 587 THR OG1 : rot 47:sc= -0.792 USER MOD Single : A 591 ASN : amide:sc= -0.906 K(o=-0.91,f=-4.7!) USER MOD Single : A 593 LYS NZ :NH3+ -163:sc= -0.0553 (180deg=-0.327) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= -0.517 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.01) USER MOD Single : A 603 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.695 9.844 2.133 1.00 3.09 N ATOM 2 CA GLY A 548 5.071 10.033 1.706 1.00 3.16 C ATOM 3 C GLY A 548 6.061 9.261 2.543 1.00 2.99 C ATOM 4 O GLY A 548 7.272 9.414 2.391 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.167 9.726 0.665 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.316 11.094 1.750 1.00 3.16 H new ATOM 8 N LYS A 549 5.552 8.415 3.418 1.00 2.86 N ATOM 9 CA LYS A 549 6.405 7.609 4.268 1.00 2.83 C ATOM 10 C LYS A 549 6.928 6.399 3.507 1.00 2.11 C ATOM 11 O LYS A 549 6.177 5.707 2.816 1.00 1.90 O ATOM 12 CB LYS A 549 5.648 7.164 5.519 1.00 3.31 C ATOM 13 CG LYS A 549 5.221 8.319 6.412 1.00 4.11 C ATOM 14 CD LYS A 549 6.414 9.136 6.889 1.00 4.62 C ATOM 15 CE LYS A 549 5.980 10.300 7.765 1.00 5.30 C ATOM 16 NZ LYS A 549 7.137 11.125 8.203 1.00 5.90 N ATOM 0 H LYS A 549 4.552 8.269 3.558 1.00 2.86 H new ATOM 0 HA LYS A 549 7.255 8.218 4.576 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.764 6.601 5.218 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.278 6.485 6.093 1.00 3.31 H new ATOM 0 HG2 LYS A 549 4.533 8.965 5.867 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.678 7.931 7.274 1.00 4.11 H new ATOM 0 HD2 LYS A 549 7.096 8.494 7.447 1.00 4.62 H new ATOM 0 HD3 LYS A 549 6.965 9.514 6.028 1.00 4.62 H new ATOM 0 HE2 LYS A 549 5.276 10.925 7.216 1.00 5.30 H new ATOM 0 HE3 LYS A 549 5.453 9.919 8.640 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 6.799 11.908 8.798 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 7.797 10.535 8.749 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 7.625 11.509 7.369 1.00 5.90 H new ATOM 30 N TYR A 550 8.224 6.170 3.621 1.00 1.94 N ATOM 31 CA TYR A 550 8.854 4.998 3.046 1.00 1.39 C ATOM 32 C TYR A 550 9.311 4.078 4.160 1.00 1.35 C ATOM 33 O TYR A 550 9.455 4.505 5.307 1.00 1.69 O ATOM 34 CB TYR A 550 10.048 5.385 2.161 1.00 1.47 C ATOM 35 CG TYR A 550 11.269 5.887 2.909 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.272 5.012 3.316 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.408 7.233 3.225 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.372 5.469 4.021 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.505 7.697 3.925 1.00 2.61 C ATOM 40 CZ TYR A 550 13.536 6.801 4.242 1.00 2.43 C ATOM 41 OH TYR A 550 14.572 7.268 5.030 1.00 2.79 O ATOM 0 H TYR A 550 8.867 6.790 4.114 1.00 1.94 H new ATOM 0 HA TYR A 550 8.125 4.485 2.418 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.336 4.517 1.567 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.727 6.157 1.462 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.191 3.962 3.078 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.643 7.930 2.917 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.101 4.767 4.396 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.567 8.733 4.223 1.00 2.61 H new ATOM 0 HH TYR A 550 14.533 8.246 5.075 1.00 2.79 H new ATOM 51 N VAL A 551 9.535 2.824 3.829 1.00 1.06 N ATOM 52 CA VAL A 551 10.013 1.863 4.800 1.00 1.12 C ATOM 53 C VAL A 551 11.374 1.358 4.356 1.00 0.95 C ATOM 54 O VAL A 551 11.577 1.051 3.186 1.00 0.76 O ATOM 55 CB VAL A 551 9.041 0.667 4.947 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.563 -0.341 5.960 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.652 1.144 5.346 1.00 1.44 C ATOM 0 H VAL A 551 9.393 2.446 2.892 1.00 1.06 H new ATOM 0 HA VAL A 551 10.082 2.356 5.770 1.00 1.12 H new ATOM 0 HB VAL A 551 8.973 0.174 3.977 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.861 -1.170 6.043 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.532 -0.718 5.632 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.671 0.142 6.931 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.987 0.286 5.443 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.708 1.670 6.299 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.265 1.818 4.582 1.00 1.44 H new ATOM 67 N VAL A 552 12.311 1.322 5.288 1.00 1.09 N ATOM 68 CA VAL A 552 13.665 0.895 4.989 1.00 1.03 C ATOM 69 C VAL A 552 13.683 -0.569 4.579 1.00 1.04 C ATOM 70 O VAL A 552 13.071 -1.410 5.239 1.00 1.24 O ATOM 71 CB VAL A 552 14.590 1.105 6.205 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.006 0.642 5.899 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.586 2.566 6.626 1.00 1.38 C ATOM 0 H VAL A 552 12.157 1.585 6.261 1.00 1.09 H new ATOM 0 HA VAL A 552 14.032 1.503 4.162 1.00 1.03 H new ATOM 0 HB VAL A 552 14.210 0.503 7.030 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.638 0.801 6.773 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.996 -0.418 5.647 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.401 1.211 5.057 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.243 2.699 7.485 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.939 3.184 5.800 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.573 2.864 6.895 1.00 1.38 H new ATOM 83 N VAL A 553 14.366 -0.859 3.471 1.00 0.91 N ATOM 84 CA VAL A 553 14.484 -2.224 2.978 1.00 1.01 C ATOM 85 C VAL A 553 15.138 -3.107 4.034 1.00 1.28 C ATOM 86 O VAL A 553 16.232 -2.808 4.523 1.00 1.38 O ATOM 87 CB VAL A 553 15.292 -2.302 1.662 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.404 -3.739 1.177 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.656 -1.431 0.591 1.00 0.77 C ATOM 0 H VAL A 553 14.845 -0.163 2.900 1.00 0.91 H new ATOM 0 HA VAL A 553 13.475 -2.580 2.769 1.00 1.01 H new ATOM 0 HB VAL A 553 16.297 -1.930 1.862 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.977 -3.767 0.250 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.909 -4.340 1.933 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.407 -4.142 0.999 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.239 -1.499 -0.327 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.639 -1.773 0.401 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.634 -0.395 0.930 1.00 0.77 H new ATOM 99 N PRO A 554 14.438 -4.181 4.414 1.00 1.48 N ATOM 100 CA PRO A 554 14.894 -5.101 5.459 1.00 1.79 C ATOM 101 C PRO A 554 16.277 -5.683 5.166 1.00 1.89 C ATOM 102 O PRO A 554 16.564 -6.106 4.045 1.00 1.85 O ATOM 103 CB PRO A 554 13.835 -6.212 5.445 1.00 1.98 C ATOM 104 CG PRO A 554 12.625 -5.598 4.822 1.00 1.83 C ATOM 105 CD PRO A 554 13.125 -4.557 3.863 1.00 1.49 C ATOM 0 HA PRO A 554 14.996 -4.599 6.421 1.00 1.79 H new ATOM 0 HB2 PRO A 554 14.177 -7.074 4.872 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.622 -6.564 6.454 1.00 1.98 H new ATOM 0 HG2 PRO A 554 12.031 -6.350 4.304 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.982 -5.151 5.580 1.00 1.83 H new ATOM 0 HD2 PRO A 554 13.213 -4.953 2.851 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.451 -3.702 3.813 1.00 1.49 H new ATOM 182 N MET A 560 15.898 -8.150 -1.666 1.00 1.49 N ATOM 183 CA MET A 560 15.554 -6.742 -1.495 1.00 1.29 C ATOM 184 C MET A 560 14.194 -6.434 -2.113 1.00 1.12 C ATOM 185 O MET A 560 13.849 -5.268 -2.327 1.00 1.23 O ATOM 186 CB MET A 560 16.613 -5.862 -2.163 1.00 1.34 C ATOM 187 CG MET A 560 18.029 -6.080 -1.650 1.00 1.59 C ATOM 188 SD MET A 560 19.272 -5.302 -2.701 1.00 2.25 S ATOM 189 CE MET A 560 19.041 -6.212 -4.229 1.00 2.61 C ATOM 0 HA MET A 560 15.514 -6.533 -0.426 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.597 -6.047 -3.237 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.344 -4.816 -2.016 1.00 1.34 H new ATOM 0 HG2 MET A 560 18.111 -5.681 -0.639 1.00 1.59 H new ATOM 0 HG3 MET A 560 18.229 -7.150 -1.587 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.013 -6.466 -4.652 1.00 2.61 H new ATOM 0 HE2 MET A 560 18.483 -7.126 -4.027 1.00 2.61 H new ATOM 0 HE3 MET A 560 18.486 -5.598 -4.938 1.00 2.61 H new ATOM 199 N ALA A 561 13.425 -7.478 -2.402 1.00 0.94 N ATOM 200 CA ALA A 561 12.167 -7.314 -3.114 1.00 0.77 C ATOM 201 C ALA A 561 11.086 -8.267 -2.605 1.00 0.73 C ATOM 202 O ALA A 561 11.370 -9.398 -2.210 1.00 0.95 O ATOM 203 CB ALA A 561 12.393 -7.532 -4.605 1.00 0.94 C ATOM 0 H ALA A 561 13.651 -8.442 -2.155 1.00 0.94 H new ATOM 0 HA ALA A 561 11.814 -6.299 -2.934 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.450 -7.409 -5.138 1.00 0.94 H new ATOM 0 HB2 ALA A 561 13.116 -6.804 -4.974 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.775 -8.539 -4.772 1.00 0.94 H new ATOM 209 N PHE A 562 9.847 -7.788 -2.623 1.00 0.55 N ATOM 210 CA PHE A 562 8.679 -8.610 -2.327 1.00 0.57 C ATOM 211 C PHE A 562 7.614 -8.277 -3.362 1.00 0.47 C ATOM 212 O PHE A 562 7.736 -7.272 -4.052 1.00 0.43 O ATOM 213 CB PHE A 562 8.142 -8.343 -0.908 1.00 0.65 C ATOM 214 CG PHE A 562 7.395 -7.044 -0.746 1.00 0.56 C ATOM 215 CD1 PHE A 562 6.008 -7.024 -0.802 1.00 0.84 C ATOM 216 CD2 PHE A 562 8.066 -5.850 -0.540 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.310 -5.845 -0.653 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.368 -4.664 -0.389 1.00 0.90 C ATOM 219 CZ PHE A 562 5.989 -4.661 -0.446 1.00 0.63 C ATOM 0 H PHE A 562 9.624 -6.817 -2.844 1.00 0.55 H new ATOM 0 HA PHE A 562 8.952 -9.664 -2.369 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.482 -9.163 -0.625 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.980 -8.353 -0.210 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.468 -7.945 -0.965 1.00 0.84 H new ATOM 0 HD2 PHE A 562 9.145 -5.844 -0.497 1.00 0.85 H new ATOM 0 HE1 PHE A 562 4.231 -5.847 -0.698 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.903 -3.740 -0.226 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.443 -3.736 -0.329 1.00 0.63 H new ATOM 229 N LYS A 563 6.583 -9.095 -3.502 1.00 0.54 N ATOM 230 CA LYS A 563 5.552 -8.791 -4.485 1.00 0.52 C ATOM 231 C LYS A 563 4.282 -8.280 -3.811 1.00 0.45 C ATOM 232 O LYS A 563 3.814 -8.846 -2.822 1.00 0.54 O ATOM 233 CB LYS A 563 5.236 -9.997 -5.373 1.00 0.71 C ATOM 234 CG LYS A 563 4.299 -9.642 -6.525 1.00 0.80 C ATOM 235 CD LYS A 563 4.055 -10.807 -7.473 1.00 1.01 C ATOM 236 CE LYS A 563 5.353 -11.439 -7.935 1.00 1.60 C ATOM 237 NZ LYS A 563 5.116 -12.547 -8.893 1.00 2.18 N ATOM 0 H LYS A 563 6.438 -9.950 -2.966 1.00 0.54 H new ATOM 0 HA LYS A 563 5.947 -8.002 -5.125 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.165 -10.402 -5.775 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.782 -10.782 -4.768 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.345 -9.305 -6.120 1.00 0.80 H new ATOM 0 HG3 LYS A 563 4.720 -8.807 -7.085 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.442 -11.558 -6.975 1.00 1.01 H new ATOM 0 HD3 LYS A 563 3.492 -10.459 -8.339 1.00 1.01 H new ATOM 0 HE2 LYS A 563 5.980 -10.681 -8.404 1.00 1.60 H new ATOM 0 HE3 LYS A 563 5.901 -11.816 -7.072 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 6.027 -12.954 -9.186 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 4.539 -13.283 -8.437 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 4.615 -12.182 -9.728 1.00 2.18 H new ATOM 251 N CYS A 564 3.755 -7.189 -4.356 1.00 0.35 N ATOM 252 CA CYS A 564 2.528 -6.571 -3.875 1.00 0.33 C ATOM 253 C CYS A 564 1.337 -7.450 -4.250 1.00 0.33 C ATOM 254 O CYS A 564 1.025 -7.597 -5.422 1.00 0.36 O ATOM 255 CB CYS A 564 2.408 -5.180 -4.514 1.00 0.34 C ATOM 256 SG CYS A 564 0.867 -4.288 -4.207 1.00 0.41 S ATOM 0 H CYS A 564 4.172 -6.706 -5.151 1.00 0.35 H new ATOM 0 HA CYS A 564 2.545 -6.468 -2.790 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.235 -4.567 -4.157 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.533 -5.287 -5.592 1.00 0.34 H new ATOM 0 HG CYS A 564 0.355 -3.904 -5.339 1.00 0.41 H new ATOM 261 N PRO A 565 0.648 -8.027 -3.259 1.00 0.35 N ATOM 262 CA PRO A 565 -0.413 -9.015 -3.503 1.00 0.39 C ATOM 263 C PRO A 565 -1.649 -8.440 -4.197 1.00 0.41 C ATOM 264 O PRO A 565 -2.318 -9.139 -4.960 1.00 0.49 O ATOM 265 CB PRO A 565 -0.778 -9.502 -2.099 1.00 0.44 C ATOM 266 CG PRO A 565 -0.355 -8.407 -1.191 1.00 0.63 C ATOM 267 CD PRO A 565 0.863 -7.795 -1.821 1.00 0.39 C ATOM 0 HA PRO A 565 -0.065 -9.797 -4.178 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.847 -9.695 -2.014 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.266 -10.434 -1.859 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -1.148 -7.668 -1.075 1.00 0.63 H new ATOM 0 HG3 PRO A 565 -0.129 -8.790 -0.196 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.944 -6.732 -1.592 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.780 -8.268 -1.469 1.00 0.39 H new ATOM 275 N ILE A 566 -1.939 -7.165 -3.948 1.00 0.42 N ATOM 276 CA ILE A 566 -3.176 -6.560 -4.422 1.00 0.49 C ATOM 277 C ILE A 566 -3.155 -6.353 -5.938 1.00 0.45 C ATOM 278 O ILE A 566 -4.014 -6.862 -6.655 1.00 0.56 O ATOM 279 CB ILE A 566 -3.412 -5.199 -3.730 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.319 -5.356 -2.205 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.760 -4.619 -4.135 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.581 -4.081 -1.434 1.00 0.94 C ATOM 0 H ILE A 566 -1.334 -6.534 -3.422 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.986 -7.245 -4.174 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.636 -4.504 -4.052 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.033 -6.114 -1.885 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.326 -5.725 -1.949 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.908 -3.661 -3.637 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.784 -4.475 -5.215 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.554 -5.306 -3.843 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.496 -4.278 -0.365 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.851 -3.325 -1.723 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.585 -3.720 -1.658 1.00 0.94 H new ATOM 294 N CYS A 567 -2.149 -5.633 -6.422 1.00 0.40 N ATOM 295 CA CYS A 567 -2.051 -5.324 -7.850 1.00 0.43 C ATOM 296 C CYS A 567 -0.925 -6.115 -8.514 1.00 0.38 C ATOM 297 O CYS A 567 -0.673 -5.976 -9.712 1.00 0.45 O ATOM 298 CB CYS A 567 -1.869 -3.818 -8.057 1.00 0.59 C ATOM 299 SG CYS A 567 -0.355 -3.146 -7.304 1.00 0.70 S ATOM 0 H CYS A 567 -1.392 -5.253 -5.853 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.983 -5.625 -8.329 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.855 -3.608 -9.126 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.732 -3.297 -7.641 1.00 0.59 H new ATOM 0 HG CYS A 567 -0.673 -2.257 -6.410 1.00 0.70 H new ATOM 304 N LYS A 568 -0.249 -6.940 -7.716 1.00 0.37 N ATOM 305 CA LYS A 568 0.733 -7.903 -8.218 1.00 0.44 C ATOM 306 C LYS A 568 1.984 -7.239 -8.800 1.00 0.49 C ATOM 307 O LYS A 568 2.610 -7.769 -9.716 1.00 0.62 O ATOM 308 CB LYS A 568 0.071 -8.850 -9.221 1.00 0.55 C ATOM 309 CG LYS A 568 -0.992 -9.726 -8.570 1.00 1.14 C ATOM 310 CD LYS A 568 -1.824 -10.483 -9.587 1.00 1.37 C ATOM 311 CE LYS A 568 -2.863 -11.349 -8.893 1.00 2.17 C ATOM 312 NZ LYS A 568 -3.701 -10.559 -7.952 1.00 2.71 N ATOM 0 H LYS A 568 -0.366 -6.961 -6.703 1.00 0.37 H new ATOM 0 HA LYS A 568 1.085 -8.484 -7.366 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.382 -8.268 -10.023 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.832 -9.483 -9.677 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -0.511 -10.437 -7.898 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.647 -9.104 -7.960 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -2.318 -9.779 -10.256 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.176 -11.107 -10.203 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -3.501 -11.820 -9.640 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -2.363 -12.151 -8.349 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.519 -11.128 -7.654 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -3.136 -10.300 -7.118 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -4.035 -9.695 -8.426 1.00 2.71 H new ATOM 326 N GLU A 569 2.341 -6.076 -8.265 1.00 0.48 N ATOM 327 CA GLU A 569 3.609 -5.441 -8.617 1.00 0.61 C ATOM 328 C GLU A 569 4.749 -6.121 -7.874 1.00 0.54 C ATOM 329 O GLU A 569 4.651 -6.348 -6.673 1.00 0.52 O ATOM 330 CB GLU A 569 3.625 -3.970 -8.201 1.00 0.83 C ATOM 331 CG GLU A 569 2.533 -3.113 -8.805 1.00 1.39 C ATOM 332 CD GLU A 569 2.447 -1.769 -8.118 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.895 -0.764 -8.729 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.924 -1.698 -6.989 1.00 3.34 O ATOM 0 H GLU A 569 1.777 -5.557 -7.592 1.00 0.48 H new ATOM 0 HA GLU A 569 3.725 -5.528 -9.697 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.547 -3.916 -7.115 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.591 -3.543 -8.473 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.727 -2.969 -9.868 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.576 -3.628 -8.722 1.00 1.39 H new ATOM 341 N THR A 570 5.822 -6.437 -8.567 1.00 0.68 N ATOM 342 CA THR A 570 7.042 -6.829 -7.893 1.00 0.68 C ATOM 343 C THR A 570 7.713 -5.578 -7.329 1.00 0.66 C ATOM 344 O THR A 570 8.107 -4.680 -8.077 1.00 0.82 O ATOM 345 CB THR A 570 8.002 -7.554 -8.854 1.00 0.89 C ATOM 346 OG1 THR A 570 7.329 -8.669 -9.452 1.00 1.01 O ATOM 347 CG2 THR A 570 9.244 -8.046 -8.123 1.00 0.95 C ATOM 0 H THR A 570 5.876 -6.431 -9.586 1.00 0.68 H new ATOM 0 HA THR A 570 6.796 -7.521 -7.088 1.00 0.68 H new ATOM 0 HB THR A 570 8.313 -6.848 -9.624 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.940 -9.129 -10.065 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.903 -8.554 -8.827 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.768 -7.197 -7.683 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.951 -8.740 -7.335 1.00 0.95 H new ATOM 355 N VAL A 571 7.841 -5.517 -6.018 1.00 0.55 N ATOM 356 CA VAL A 571 8.318 -4.315 -5.360 1.00 0.60 C ATOM 357 C VAL A 571 9.813 -4.388 -5.118 1.00 0.70 C ATOM 358 O VAL A 571 10.286 -5.251 -4.384 1.00 0.72 O ATOM 359 CB VAL A 571 7.609 -4.084 -4.010 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.993 -2.732 -3.421 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.102 -4.205 -4.167 1.00 0.63 C ATOM 0 H VAL A 571 7.621 -6.287 -5.386 1.00 0.55 H new ATOM 0 HA VAL A 571 8.092 -3.482 -6.026 1.00 0.60 H new ATOM 0 HB VAL A 571 7.938 -4.856 -3.315 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.481 -2.591 -2.469 1.00 0.73 H new ATOM 0 HG12 VAL A 571 9.071 -2.697 -3.262 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.702 -1.939 -4.110 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.621 -4.039 -3.203 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.750 -3.461 -4.881 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.853 -5.202 -4.529 1.00 0.63 H new ATOM 371 N THR A 572 10.538 -3.483 -5.741 1.00 0.95 N ATOM 372 CA THR A 572 11.966 -3.361 -5.539 1.00 1.07 C ATOM 373 C THR A 572 12.269 -2.052 -4.818 1.00 1.19 C ATOM 374 O THR A 572 11.445 -1.133 -4.824 1.00 1.59 O ATOM 375 CB THR A 572 12.731 -3.419 -6.877 1.00 1.52 C ATOM 376 OG1 THR A 572 12.152 -2.505 -7.821 1.00 1.89 O ATOM 377 CG2 THR A 572 12.716 -4.826 -7.451 1.00 1.74 C ATOM 0 H THR A 572 10.153 -2.810 -6.403 1.00 0.95 H new ATOM 0 HA THR A 572 12.299 -4.201 -4.930 1.00 1.07 H new ATOM 0 HB THR A 572 13.765 -3.133 -6.686 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.647 -2.550 -8.666 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.262 -4.840 -8.394 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.189 -5.511 -6.748 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.686 -5.138 -7.623 1.00 1.74 H new ATOM 385 N GLY A 573 13.432 -1.959 -4.191 1.00 1.22 N ATOM 386 CA GLY A 573 13.760 -0.762 -3.457 1.00 1.36 C ATOM 387 C GLY A 573 15.128 -0.247 -3.811 1.00 1.72 C ATOM 388 O GLY A 573 15.990 -1.002 -4.261 1.00 2.20 O ATOM 0 H GLY A 573 14.147 -2.686 -4.179 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.017 0.007 -3.666 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.714 -0.967 -2.388 1.00 1.36 H new ATOM 392 N VAL A 574 15.312 1.044 -3.615 1.00 1.77 N ATOM 393 CA VAL A 574 16.544 1.717 -3.982 1.00 2.23 C ATOM 394 C VAL A 574 17.263 2.187 -2.726 1.00 2.02 C ATOM 395 O VAL A 574 16.627 2.472 -1.714 1.00 1.69 O ATOM 396 CB VAL A 574 16.253 2.932 -4.898 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.546 3.562 -5.404 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.365 2.521 -6.065 1.00 2.97 C ATOM 0 H VAL A 574 14.612 1.657 -3.197 1.00 1.77 H new ATOM 0 HA VAL A 574 17.175 1.014 -4.526 1.00 2.23 H new ATOM 0 HB VAL A 574 15.725 3.680 -4.307 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.310 4.412 -6.044 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.142 3.900 -4.556 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.111 2.825 -5.974 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.171 3.387 -6.697 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.866 1.750 -6.650 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.421 2.131 -5.684 1.00 2.97 H new ATOM 408 N TYR A 575 18.582 2.239 -2.779 1.00 2.33 N ATOM 409 CA TYR A 575 19.358 2.732 -1.660 1.00 2.23 C ATOM 410 C TYR A 575 19.439 4.250 -1.698 1.00 2.39 C ATOM 411 O TYR A 575 19.947 4.827 -2.661 1.00 2.82 O ATOM 412 CB TYR A 575 20.763 2.135 -1.688 1.00 2.60 C ATOM 413 CG TYR A 575 21.659 2.650 -0.586 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.795 3.386 -0.885 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.360 2.414 0.750 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.613 3.875 0.114 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.174 2.899 1.757 1.00 2.73 C ATOM 418 CZ TYR A 575 23.299 3.628 1.435 1.00 2.73 C ATOM 419 OH TYR A 575 24.113 4.109 2.436 1.00 2.89 O ATOM 0 H TYR A 575 19.135 1.946 -3.584 1.00 2.33 H new ATOM 0 HA TYR A 575 18.863 2.430 -0.737 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.690 1.050 -1.609 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.223 2.354 -2.652 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.045 3.580 -1.918 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.479 1.844 1.006 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.494 4.448 -0.137 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.930 2.708 2.791 1.00 2.73 H new ATOM 0 HH TYR A 575 23.749 3.848 3.308 1.00 2.89 H new ATOM 429 N ASP A 576 18.933 4.894 -0.659 1.00 2.18 N ATOM 430 CA ASP A 576 19.049 6.334 -0.545 1.00 2.47 C ATOM 431 C ASP A 576 20.298 6.694 0.235 1.00 2.58 C ATOM 432 O ASP A 576 20.359 6.528 1.454 1.00 2.48 O ATOM 433 CB ASP A 576 17.821 6.948 0.118 1.00 2.55 C ATOM 434 CG ASP A 576 17.991 8.440 0.308 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.908 8.908 1.459 1.00 3.34 O ATOM 436 OD2 ASP A 576 18.257 9.141 -0.689 1.00 3.31 O ATOM 0 H ASP A 576 18.441 4.443 0.112 1.00 2.18 H new ATOM 0 HA ASP A 576 19.120 6.743 -1.553 1.00 2.47 H new ATOM 0 HB2 ASP A 576 16.939 6.755 -0.493 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.650 6.473 1.084 1.00 2.55 H new ATOM 441 N GLU A 577 21.295 7.169 -0.483 1.00 3.04 N ATOM 442 CA GLU A 577 22.578 7.527 0.103 1.00 3.38 C ATOM 443 C GLU A 577 22.430 8.680 1.088 1.00 3.38 C ATOM 444 O GLU A 577 23.238 8.834 2.002 1.00 3.60 O ATOM 445 CB GLU A 577 23.556 7.909 -1.004 1.00 4.06 C ATOM 446 CG GLU A 577 23.690 6.849 -2.084 1.00 4.31 C ATOM 447 CD GLU A 577 24.642 7.264 -3.177 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.198 7.932 -4.128 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.839 6.919 -3.091 1.00 5.47 O ATOM 0 H GLU A 577 21.242 7.319 -1.490 1.00 3.04 H new ATOM 0 HA GLU A 577 22.961 6.665 0.649 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.229 8.843 -1.461 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.536 8.095 -0.564 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.038 5.918 -1.636 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.710 6.647 -2.516 1.00 4.31 H new ATOM 456 N GLU A 578 21.378 9.466 0.906 1.00 3.37 N ATOM 457 CA GLU A 578 21.171 10.672 1.691 1.00 3.52 C ATOM 458 C GLU A 578 20.765 10.335 3.127 1.00 3.20 C ATOM 459 O GLU A 578 21.307 10.900 4.081 1.00 3.42 O ATOM 460 CB GLU A 578 20.120 11.540 1.005 1.00 3.97 C ATOM 461 CG GLU A 578 20.021 12.947 1.550 1.00 4.38 C ATOM 462 CD GLU A 578 19.531 13.911 0.495 1.00 4.75 C ATOM 463 OE1 GLU A 578 18.323 13.875 0.172 1.00 5.11 O ATOM 464 OE2 GLU A 578 20.335 14.737 0.020 1.00 5.00 O ATOM 0 H GLU A 578 20.650 9.287 0.215 1.00 3.37 H new ATOM 0 HA GLU A 578 22.107 11.227 1.750 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.347 11.591 -0.060 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.148 11.057 1.101 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.342 12.962 2.403 1.00 4.38 H new ATOM 0 HG3 GLU A 578 20.997 13.268 1.914 1.00 4.38 H new ATOM 471 N SER A 579 19.818 9.418 3.286 1.00 2.95 N ATOM 472 CA SER A 579 19.436 8.951 4.614 1.00 2.96 C ATOM 473 C SER A 579 20.321 7.784 5.053 1.00 2.69 C ATOM 474 O SER A 579 20.372 7.437 6.232 1.00 3.05 O ATOM 475 CB SER A 579 17.956 8.544 4.639 1.00 3.28 C ATOM 476 OG SER A 579 17.678 7.526 3.691 1.00 3.06 O ATOM 0 H SER A 579 19.304 8.986 2.519 1.00 2.95 H new ATOM 0 HA SER A 579 19.579 9.771 5.317 1.00 2.96 H new ATOM 0 HB2 SER A 579 17.691 8.195 5.637 1.00 3.28 H new ATOM 0 HB3 SER A 579 17.335 9.415 4.431 1.00 3.28 H new ATOM 0 HG SER A 579 17.490 7.933 2.820 1.00 3.06 H new ATOM 482 N GLY A 580 21.019 7.190 4.091 1.00 2.44 N ATOM 483 CA GLY A 580 21.936 6.109 4.391 1.00 2.53 C ATOM 484 C GLY A 580 21.234 4.781 4.571 1.00 2.23 C ATOM 485 O GLY A 580 21.817 3.825 5.083 1.00 2.60 O ATOM 0 H GLY A 580 20.964 7.441 3.104 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.666 6.023 3.586 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.489 6.349 5.299 1.00 2.53 H new ATOM 489 N GLU A 581 19.986 4.714 4.136 1.00 1.75 N ATOM 490 CA GLU A 581 19.203 3.497 4.252 1.00 1.60 C ATOM 491 C GLU A 581 18.462 3.211 2.953 1.00 1.23 C ATOM 492 O GLU A 581 18.197 4.116 2.161 1.00 1.22 O ATOM 493 CB GLU A 581 18.213 3.613 5.418 1.00 1.80 C ATOM 494 CG GLU A 581 18.886 3.700 6.780 1.00 2.30 C ATOM 495 CD GLU A 581 17.902 3.689 7.929 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.573 4.779 8.442 1.00 3.19 O ATOM 497 OE2 GLU A 581 17.446 2.594 8.318 1.00 2.99 O ATOM 0 H GLU A 581 19.493 5.492 3.698 1.00 1.75 H new ATOM 0 HA GLU A 581 19.881 2.667 4.450 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.593 4.497 5.271 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.547 2.751 5.405 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.576 2.864 6.892 1.00 2.30 H new ATOM 0 HG3 GLU A 581 19.481 4.612 6.827 1.00 2.30 H new ATOM 504 N TRP A 582 18.157 1.942 2.728 1.00 1.16 N ATOM 505 CA TRP A 582 17.388 1.536 1.562 1.00 0.93 C ATOM 506 C TRP A 582 15.936 1.967 1.721 1.00 0.75 C ATOM 507 O TRP A 582 15.414 2.000 2.834 1.00 0.89 O ATOM 508 CB TRP A 582 17.442 0.023 1.385 1.00 1.06 C ATOM 509 CG TRP A 582 18.802 -0.537 1.116 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.773 -0.812 2.033 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.330 -0.928 -0.157 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.875 -1.340 1.407 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.628 -1.420 0.064 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.825 -0.905 -1.459 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.432 -1.884 -0.972 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.625 -1.366 -2.488 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.916 -1.851 -2.239 1.00 2.30 C ATOM 0 H TRP A 582 18.431 1.173 3.340 1.00 1.16 H new ATOM 0 HA TRP A 582 17.821 2.015 0.684 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.044 -0.447 2.285 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.783 -0.255 0.563 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.688 -0.640 3.096 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.738 -1.626 1.869 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.830 -0.535 -1.658 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.428 -2.257 -0.783 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.249 -1.352 -3.500 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.516 -2.206 -3.064 1.00 2.30 H new ATOM 528 N VAL A 583 15.274 2.279 0.618 1.00 0.62 N ATOM 529 CA VAL A 583 13.920 2.806 0.685 1.00 0.59 C ATOM 530 C VAL A 583 12.906 1.948 -0.078 1.00 0.48 C ATOM 531 O VAL A 583 13.152 1.508 -1.204 1.00 0.59 O ATOM 532 CB VAL A 583 13.854 4.253 0.142 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.856 5.144 0.857 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.085 4.282 -1.361 1.00 0.98 C ATOM 0 H VAL A 583 15.647 2.178 -0.326 1.00 0.62 H new ATOM 0 HA VAL A 583 13.653 2.791 1.742 1.00 0.59 H new ATOM 0 HB VAL A 583 12.854 4.640 0.337 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.792 6.157 0.459 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.633 5.159 1.924 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.863 4.757 0.702 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.033 5.311 -1.717 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.068 3.869 -1.586 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.319 3.687 -1.858 1.00 0.98 H new ATOM 544 N TRP A 584 11.785 1.684 0.579 1.00 0.50 N ATOM 545 CA TRP A 584 10.575 1.210 -0.084 1.00 0.57 C ATOM 546 C TRP A 584 9.535 2.325 -0.035 1.00 0.52 C ATOM 547 O TRP A 584 8.953 2.585 1.018 1.00 0.64 O ATOM 548 CB TRP A 584 10.013 -0.048 0.595 1.00 0.78 C ATOM 549 CG TRP A 584 10.729 -1.321 0.241 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.660 -1.497 -0.737 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.550 -2.603 0.852 1.00 1.31 C ATOM 552 NE1 TRP A 584 12.074 -2.802 -0.774 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.407 -3.503 0.192 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.748 -3.076 1.889 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.483 -4.849 0.542 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.826 -4.409 2.238 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.690 -5.282 1.567 1.00 2.14 C ATOM 0 H TRP A 584 11.687 1.792 1.589 1.00 0.50 H new ATOM 0 HA TRP A 584 10.817 0.947 -1.114 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.055 0.089 1.676 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.962 -0.151 0.327 1.00 0.78 H new ATOM 0 HD1 TRP A 584 12.021 -0.717 -1.391 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.766 -3.188 -1.417 1.00 0.74 H new ATOM 0 HE3 TRP A 584 9.076 -2.410 2.411 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.145 -5.526 0.022 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.210 -4.785 3.042 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.731 -6.319 1.866 1.00 2.14 H new ATOM 568 N LYS A 585 9.329 3.009 -1.153 1.00 0.51 N ATOM 569 CA LYS A 585 8.429 4.159 -1.179 1.00 0.51 C ATOM 570 C LYS A 585 6.973 3.716 -1.320 1.00 0.45 C ATOM 571 O LYS A 585 6.686 2.660 -1.882 1.00 0.57 O ATOM 572 CB LYS A 585 8.787 5.124 -2.310 1.00 0.73 C ATOM 573 CG LYS A 585 10.247 5.551 -2.331 1.00 1.56 C ATOM 574 CD LYS A 585 10.625 6.333 -1.085 1.00 2.54 C ATOM 575 CE LYS A 585 9.849 7.640 -0.967 1.00 3.48 C ATOM 576 NZ LYS A 585 10.168 8.584 -2.069 1.00 3.95 N ATOM 0 H LYS A 585 9.768 2.792 -2.048 1.00 0.51 H new ATOM 0 HA LYS A 585 8.548 4.680 -0.229 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.544 4.654 -3.263 1.00 0.73 H new ATOM 0 HB3 LYS A 585 8.162 6.013 -2.225 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.882 4.669 -2.413 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.434 6.162 -3.214 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.438 5.720 -0.203 1.00 2.54 H new ATOM 0 HD3 LYS A 585 11.694 6.547 -1.103 1.00 2.54 H new ATOM 0 HE2 LYS A 585 8.780 7.427 -0.971 1.00 3.48 H new ATOM 0 HE3 LYS A 585 10.077 8.111 -0.011 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 9.739 9.510 -1.868 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 11.200 8.690 -2.147 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.789 8.214 -2.964 1.00 3.95 H new ATOM 590 N ASN A 586 6.069 4.543 -0.792 1.00 0.48 N ATOM 591 CA ASN A 586 4.629 4.255 -0.770 1.00 0.51 C ATOM 592 C ASN A 586 4.388 2.909 -0.110 1.00 0.39 C ATOM 593 O ASN A 586 3.571 2.117 -0.578 1.00 0.46 O ATOM 594 CB ASN A 586 3.982 4.243 -2.175 1.00 0.68 C ATOM 595 CG ASN A 586 4.331 5.440 -3.043 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.391 6.049 -2.909 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.437 5.775 -3.958 1.00 1.29 N ATOM 0 H ASN A 586 6.314 5.436 -0.365 1.00 0.48 H new ATOM 0 HA ASN A 586 4.163 5.062 -0.205 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.287 3.334 -2.693 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.899 4.197 -2.061 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.616 6.562 -4.582 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.568 5.246 -4.040 1.00 1.29 H new ATOM 604 N THR A 587 5.104 2.655 0.970 1.00 0.33 N ATOM 605 CA THR A 587 5.027 1.367 1.639 1.00 0.32 C ATOM 606 C THR A 587 4.576 1.539 3.085 1.00 0.30 C ATOM 607 O THR A 587 4.972 2.485 3.769 1.00 0.40 O ATOM 608 CB THR A 587 6.387 0.640 1.585 1.00 0.48 C ATOM 609 OG1 THR A 587 6.818 0.532 0.222 1.00 0.65 O ATOM 610 CG2 THR A 587 6.307 -0.752 2.203 1.00 0.56 C ATOM 0 H THR A 587 5.744 3.321 1.403 1.00 0.33 H new ATOM 0 HA THR A 587 4.290 0.758 1.116 1.00 0.32 H new ATOM 0 HB THR A 587 7.103 1.225 2.162 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.714 1.399 -0.224 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.284 -1.232 2.146 1.00 0.56 H new ATOM 0 HG22 THR A 587 6.003 -0.670 3.247 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.576 -1.350 1.659 1.00 0.56 H new ATOM 618 N ILE A 588 3.734 0.623 3.534 1.00 0.29 N ATOM 619 CA ILE A 588 3.175 0.669 4.870 1.00 0.30 C ATOM 620 C ILE A 588 3.132 -0.735 5.464 1.00 0.29 C ATOM 621 O ILE A 588 2.918 -1.714 4.746 1.00 0.32 O ATOM 622 CB ILE A 588 1.751 1.283 4.844 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.191 1.430 6.261 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.818 0.437 3.986 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.157 2.109 6.307 1.00 0.70 C ATOM 0 H ILE A 588 3.420 -0.174 2.980 1.00 0.29 H new ATOM 0 HA ILE A 588 3.810 1.299 5.492 1.00 0.30 H new ATOM 0 HB ILE A 588 1.821 2.277 4.403 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.107 0.442 6.715 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.897 2.000 6.865 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.176 0.884 3.980 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.202 0.392 2.967 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.760 -0.571 4.397 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.494 2.180 7.341 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.075 3.110 5.883 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.877 1.528 5.730 1.00 0.70 H new ATOM 637 N GLU A 589 3.377 -0.835 6.758 1.00 0.32 N ATOM 638 CA GLU A 589 3.278 -2.107 7.443 1.00 0.31 C ATOM 639 C GLU A 589 1.909 -2.223 8.095 1.00 0.34 C ATOM 640 O GLU A 589 1.522 -1.393 8.919 1.00 0.45 O ATOM 641 CB GLU A 589 4.413 -2.258 8.470 1.00 0.42 C ATOM 642 CG GLU A 589 4.435 -3.598 9.207 1.00 0.48 C ATOM 643 CD GLU A 589 3.539 -3.611 10.435 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.383 -4.062 10.331 1.00 1.35 O ATOM 645 OE2 GLU A 589 3.988 -3.173 11.509 1.00 1.25 O ATOM 0 H GLU A 589 3.645 -0.051 7.353 1.00 0.32 H new ATOM 0 HA GLU A 589 3.386 -2.919 6.724 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.367 -2.124 7.959 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.329 -1.457 9.204 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.120 -4.388 8.525 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.458 -3.825 9.507 1.00 0.48 H new ATOM 652 N VAL A 590 1.170 -3.236 7.678 1.00 0.33 N ATOM 653 CA VAL A 590 -0.151 -3.499 8.214 1.00 0.43 C ATOM 654 C VAL A 590 -0.236 -4.959 8.657 1.00 0.43 C ATOM 655 O VAL A 590 -0.024 -5.866 7.848 1.00 0.44 O ATOM 656 CB VAL A 590 -1.256 -3.206 7.170 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.627 -3.337 7.803 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.084 -1.822 6.561 1.00 0.64 C ATOM 0 H VAL A 590 1.469 -3.897 6.961 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.311 -2.838 9.066 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.166 -3.940 6.369 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.394 -3.128 7.057 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.757 -4.350 8.183 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.718 -2.627 8.625 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.874 -1.645 5.832 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.140 -1.069 7.347 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.114 -1.760 6.067 1.00 0.64 H new ATOM 668 N ASN A 591 -0.520 -5.178 9.944 1.00 0.51 N ATOM 669 CA ASN A 591 -0.612 -6.527 10.513 1.00 0.58 C ATOM 670 C ASN A 591 0.701 -7.287 10.347 1.00 0.52 C ATOM 671 O ASN A 591 0.713 -8.502 10.133 1.00 0.60 O ATOM 672 CB ASN A 591 -1.759 -7.312 9.875 1.00 0.69 C ATOM 673 CG ASN A 591 -3.127 -6.765 10.242 1.00 1.16 C ATOM 674 OD1 ASN A 591 -3.649 -5.874 9.575 1.00 2.03 O ATOM 675 ND2 ASN A 591 -3.727 -7.303 11.294 1.00 1.55 N ATOM 0 H ASN A 591 -0.692 -4.431 10.617 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.814 -6.420 11.579 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -1.645 -7.295 8.791 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.695 -8.355 10.185 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -4.653 -6.979 11.574 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.263 -8.041 11.824 1.00 1.55 H new ATOM 682 N GLY A 592 1.809 -6.563 10.432 1.00 0.49 N ATOM 683 CA GLY A 592 3.111 -7.182 10.337 1.00 0.54 C ATOM 684 C GLY A 592 3.501 -7.472 8.906 1.00 0.51 C ATOM 685 O GLY A 592 4.438 -8.227 8.650 1.00 0.62 O ATOM 0 H GLY A 592 1.826 -5.552 10.566 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.856 -6.528 10.790 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.113 -8.111 10.908 1.00 0.54 H new ATOM 689 N LYS A 593 2.775 -6.885 7.966 1.00 0.42 N ATOM 690 CA LYS A 593 3.012 -7.141 6.558 1.00 0.46 C ATOM 691 C LYS A 593 3.286 -5.844 5.820 1.00 0.36 C ATOM 692 O LYS A 593 2.644 -4.829 6.075 1.00 0.33 O ATOM 693 CB LYS A 593 1.798 -7.838 5.935 1.00 0.61 C ATOM 694 CG LYS A 593 1.398 -9.137 6.623 1.00 0.82 C ATOM 695 CD LYS A 593 2.476 -10.204 6.504 1.00 1.48 C ATOM 696 CE LYS A 593 2.119 -11.435 7.319 1.00 2.13 C ATOM 697 NZ LYS A 593 2.086 -11.141 8.777 1.00 2.78 N ATOM 0 H LYS A 593 2.018 -6.229 8.155 1.00 0.42 H new ATOM 0 HA LYS A 593 3.884 -7.789 6.471 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.950 -7.153 5.957 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.012 -8.047 4.887 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.197 -8.942 7.676 1.00 0.82 H new ATOM 0 HG3 LYS A 593 0.471 -9.508 6.185 1.00 0.82 H new ATOM 0 HD2 LYS A 593 2.604 -10.481 5.458 1.00 1.48 H new ATOM 0 HD3 LYS A 593 3.430 -9.802 6.846 1.00 1.48 H new ATOM 0 HE2 LYS A 593 1.146 -11.812 7.002 1.00 2.13 H new ATOM 0 HE3 LYS A 593 2.845 -12.224 7.123 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 2.127 -12.032 9.312 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 2.901 -10.547 9.030 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 1.206 -10.638 9.010 1.00 2.78 H new ATOM 711 N TYR A 594 4.237 -5.882 4.901 1.00 0.43 N ATOM 712 CA TYR A 594 4.577 -4.710 4.115 1.00 0.40 C ATOM 713 C TYR A 594 3.751 -4.667 2.841 1.00 0.39 C ATOM 714 O TYR A 594 3.771 -5.603 2.044 1.00 0.48 O ATOM 715 CB TYR A 594 6.069 -4.699 3.780 1.00 0.53 C ATOM 716 CG TYR A 594 6.952 -4.638 5.004 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.012 -3.488 5.777 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.720 -5.729 5.396 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.809 -3.423 6.904 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.521 -5.673 6.522 1.00 1.45 C ATOM 721 CZ TYR A 594 8.562 -4.520 7.273 1.00 0.92 C ATOM 722 OH TYR A 594 9.362 -4.463 8.396 1.00 1.09 O ATOM 0 H TYR A 594 4.787 -6.713 4.682 1.00 0.43 H new ATOM 0 HA TYR A 594 4.350 -3.824 4.708 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.313 -5.594 3.208 1.00 0.53 H new ATOM 0 HB3 TYR A 594 6.285 -3.843 3.141 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.425 -2.627 5.493 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.690 -6.636 4.811 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.843 -2.519 7.493 1.00 1.44 H new ATOM 0 HE2 TYR A 594 9.112 -6.530 6.811 1.00 1.45 H new ATOM 0 HH TYR A 594 9.823 -5.320 8.513 1.00 1.09 H new ATOM 732 N PHE A 595 3.019 -3.580 2.667 1.00 0.34 N ATOM 733 CA PHE A 595 2.200 -3.387 1.477 1.00 0.36 C ATOM 734 C PHE A 595 2.413 -1.991 0.919 1.00 0.34 C ATOM 735 O PHE A 595 2.948 -1.118 1.598 1.00 0.37 O ATOM 736 CB PHE A 595 0.704 -3.556 1.796 1.00 0.42 C ATOM 737 CG PHE A 595 0.320 -4.898 2.341 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.289 -4.996 3.580 1.00 1.30 C ATOM 739 CD2 PHE A 595 0.551 -6.054 1.618 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.661 -6.224 4.089 1.00 1.32 C ATOM 741 CE2 PHE A 595 0.185 -7.285 2.123 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.423 -7.370 3.357 1.00 0.62 C ATOM 0 H PHE A 595 2.974 -2.812 3.337 1.00 0.34 H new ATOM 0 HA PHE A 595 2.500 -4.139 0.748 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.413 -2.791 2.516 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.131 -3.372 0.887 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.475 -4.101 4.155 1.00 1.30 H new ATOM 0 HD2 PHE A 595 1.023 -5.993 0.648 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -1.137 -6.288 5.057 1.00 1.32 H new ATOM 0 HE2 PHE A 595 0.375 -8.181 1.551 1.00 1.31 H new ATOM 0 HZ PHE A 595 -0.713 -8.333 3.751 1.00 0.62 H new ATOM 752 N HIS A 596 2.000 -1.786 -0.326 1.00 0.35 N ATOM 753 CA HIS A 596 1.957 -0.446 -0.884 1.00 0.33 C ATOM 754 C HIS A 596 0.817 0.320 -0.229 1.00 0.31 C ATOM 755 O HIS A 596 -0.327 -0.144 -0.225 1.00 0.38 O ATOM 756 CB HIS A 596 1.730 -0.479 -2.407 1.00 0.39 C ATOM 757 CG HIS A 596 2.955 -0.780 -3.219 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.869 -1.318 -4.494 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.252 -0.555 -2.917 1.00 0.50 C ATOM 760 CE1 HIS A 596 4.121 -1.390 -4.927 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.985 -0.941 -4.008 1.00 0.59 N ATOM 0 H HIS A 596 1.694 -2.524 -0.960 1.00 0.35 H new ATOM 0 HA HIS A 596 2.913 0.040 -0.692 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.970 -1.227 -2.631 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.330 0.485 -2.722 1.00 0.39 H new ATOM 0 HD1 HIS A 596 2.024 -1.598 -4.992 1.00 0.43 H new ATOM 0 HD2 HIS A 596 4.637 -0.149 -1.993 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.407 -1.764 -5.899 1.00 0.53 H new ATOM 769 N SER A 597 1.127 1.501 0.287 1.00 0.30 N ATOM 770 CA SER A 597 0.140 2.341 0.949 1.00 0.32 C ATOM 771 C SER A 597 -0.926 2.777 -0.038 1.00 0.33 C ATOM 772 O SER A 597 -2.077 2.994 0.328 1.00 0.42 O ATOM 773 CB SER A 597 0.814 3.575 1.544 1.00 0.38 C ATOM 774 OG SER A 597 1.970 3.218 2.279 1.00 1.13 O ATOM 0 H SER A 597 2.065 1.902 0.259 1.00 0.30 H new ATOM 0 HA SER A 597 -0.325 1.763 1.747 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.085 4.266 0.746 1.00 0.38 H new ATOM 0 HB3 SER A 597 0.113 4.099 2.194 1.00 0.38 H new ATOM 0 HG SER A 597 2.385 4.025 2.649 1.00 1.13 H new ATOM 780 N THR A 598 -0.521 2.898 -1.296 1.00 0.31 N ATOM 781 CA THR A 598 -1.425 3.300 -2.352 1.00 0.36 C ATOM 782 C THR A 598 -2.487 2.219 -2.608 1.00 0.38 C ATOM 783 O THR A 598 -3.654 2.519 -2.850 1.00 0.47 O ATOM 784 CB THR A 598 -0.659 3.613 -3.664 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.578 3.902 -4.725 1.00 1.40 O ATOM 786 CG2 THR A 598 0.247 2.458 -4.071 1.00 1.33 C ATOM 0 H THR A 598 0.435 2.721 -1.605 1.00 0.31 H new ATOM 0 HA THR A 598 -1.925 4.211 -2.022 1.00 0.36 H new ATOM 0 HB THR A 598 -0.036 4.488 -3.478 1.00 0.45 H new ATOM 0 HG1 THR A 598 -1.079 4.099 -5.545 1.00 1.40 H new ATOM 0 HG21 THR A 598 0.768 2.712 -4.994 1.00 1.33 H new ATOM 0 HG22 THR A 598 0.976 2.272 -3.282 1.00 1.33 H new ATOM 0 HG23 THR A 598 -0.354 1.562 -4.228 1.00 1.33 H new ATOM 794 N CYS A 599 -2.063 0.960 -2.545 1.00 0.40 N ATOM 795 CA CYS A 599 -2.923 -0.172 -2.864 1.00 0.52 C ATOM 796 C CYS A 599 -3.901 -0.501 -1.734 1.00 0.59 C ATOM 797 O CYS A 599 -5.029 -0.907 -1.991 1.00 0.81 O ATOM 798 CB CYS A 599 -2.067 -1.393 -3.184 1.00 0.65 C ATOM 799 SG CYS A 599 -0.922 -1.147 -4.581 1.00 0.80 S ATOM 0 H CYS A 599 -1.116 0.698 -2.272 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.519 0.106 -3.733 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.492 -1.663 -2.299 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.722 -2.235 -3.408 1.00 0.65 H new ATOM 0 HG CYS A 599 -0.088 -2.142 -4.639 1.00 0.80 H new ATOM 804 N TYR A 600 -3.465 -0.316 -0.491 1.00 0.72 N ATOM 805 CA TYR A 600 -4.215 -0.789 0.677 1.00 0.76 C ATOM 806 C TYR A 600 -5.638 -0.222 0.711 1.00 0.92 C ATOM 807 O TYR A 600 -6.573 -0.884 1.169 1.00 1.32 O ATOM 808 CB TYR A 600 -3.479 -0.432 1.974 1.00 1.23 C ATOM 809 CG TYR A 600 -4.192 -0.908 3.222 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.840 -0.014 4.066 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.236 -2.258 3.544 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.511 -0.454 5.192 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.902 -2.704 4.671 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.537 -1.797 5.490 1.00 1.34 C ATOM 815 OH TYR A 600 -6.216 -2.235 6.605 1.00 1.50 O ATOM 0 H TYR A 600 -2.592 0.160 -0.262 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.288 -1.873 0.593 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.480 -0.867 1.947 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.354 0.650 2.026 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.819 1.042 3.839 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.741 -2.973 2.903 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -6.013 0.254 5.835 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.924 -3.758 4.907 1.00 1.88 H new ATOM 0 HH TYR A 600 -6.139 -3.210 6.673 1.00 1.50 H new ATOM 825 N HIS A 601 -5.789 1.003 0.230 1.00 1.32 N ATOM 826 CA HIS A 601 -7.067 1.711 0.289 1.00 2.05 C ATOM 827 C HIS A 601 -8.177 0.970 -0.448 1.00 2.31 C ATOM 828 O HIS A 601 -9.348 1.104 -0.099 1.00 2.87 O ATOM 829 CB HIS A 601 -6.907 3.117 -0.291 1.00 2.65 C ATOM 830 CG HIS A 601 -5.882 3.930 0.439 1.00 3.21 C ATOM 831 ND1 HIS A 601 -5.094 4.847 -0.212 1.00 3.75 N ATOM 832 CD2 HIS A 601 -5.555 3.914 1.754 1.00 3.78 C ATOM 833 CE1 HIS A 601 -4.307 5.364 0.713 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.547 4.831 1.923 1.00 4.52 N ATOM 0 H HIS A 601 -5.038 1.534 -0.210 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.358 1.770 1.338 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.625 3.042 -1.341 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.867 3.632 -0.254 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -6.001 3.299 2.521 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -3.562 6.122 0.521 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -4.073 5.062 2.796 1.00 4.52 H new ATOM 842 N GLU A 602 -7.812 0.177 -1.453 1.00 2.11 N ATOM 843 CA GLU A 602 -8.801 -0.522 -2.260 1.00 2.52 C ATOM 844 C GLU A 602 -9.475 -1.628 -1.453 1.00 2.51 C ATOM 845 O GLU A 602 -10.645 -1.942 -1.671 1.00 3.03 O ATOM 846 CB GLU A 602 -8.163 -1.085 -3.551 1.00 2.62 C ATOM 847 CG GLU A 602 -7.318 -2.346 -3.378 1.00 2.43 C ATOM 848 CD GLU A 602 -8.112 -3.620 -3.605 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.196 -4.451 -2.679 1.00 3.38 O ATOM 850 OE2 GLU A 602 -8.659 -3.793 -4.715 1.00 3.85 O ATOM 0 H GLU A 602 -6.844 0.005 -1.724 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.568 0.195 -2.553 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -8.959 -1.299 -4.264 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -7.538 -0.309 -3.994 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.481 -2.316 -4.075 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.896 -2.360 -2.373 1.00 2.43 H new ATOM 857 N THR A 603 -8.740 -2.216 -0.512 1.00 2.11 N ATOM 858 CA THR A 603 -9.263 -3.355 0.233 1.00 2.36 C ATOM 859 C THR A 603 -10.001 -2.911 1.501 1.00 2.86 C ATOM 860 O THR A 603 -10.790 -3.665 2.073 1.00 3.30 O ATOM 861 CB THR A 603 -8.155 -4.384 0.578 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.745 -5.659 0.864 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.324 -3.934 1.773 1.00 2.65 C ATOM 0 H THR A 603 -7.797 -1.928 -0.251 1.00 2.11 H new ATOM 0 HA THR A 603 -9.981 -3.850 -0.421 1.00 2.36 H new ATOM 0 HB THR A 603 -7.496 -4.463 -0.287 1.00 2.18 H new ATOM 0 HG1 THR A 603 -8.040 -6.305 1.080 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.558 -4.680 1.985 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.848 -2.980 1.547 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.970 -3.820 2.643 1.00 2.65 H new