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 -138:sc= 1.29 USER MOD Set 1.2: A 567 CYS SG : rot -123:sc= 1.8 USER MOD Set 1.3: A 596 HIS : no HE2:sc= -3.71! C(o=-1.7!,f=-1.9!) USER MOD Set 1.4: A 599 CYS SG : rot -84:sc= -1.09! USER MOD Set 2.1: A 563 LYS NZ :NH3+ -148:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 570 THR OG1 : rot 180:sc= 1 USER MOD Single : A 549 LYS NZ :NH3+ 164:sc= -0.0377 (180deg=-0.258) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=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 579 SER OG : rot -95:sc= 1.27 USER MOD Single : A 585 LYS NZ :NH3+ 137:sc= 0.85 (180deg=0.0552) USER MOD Single : A 586 ASN : amide:sc= -0.457 K(o=-0.46,f=-4!) USER MOD Single : A 587 THR OG1 : rot 61:sc= 0.23 USER MOD Single : A 591 ASN : amide:sc= 0.251 X(o=0.25,f=-0.11) USER MOD Single : A 593 LYS NZ :NH3+ -166:sc= -0.0291 (180deg=-0.236) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= -0.0022 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 168:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.54 X(o=-0.54,f=-0.11) USER MOD Single : A 603 THR OG1 : rot -39:sc= 0.336 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.471 9.745 1.968 1.00 3.09 N ATOM 2 CA GLY A 548 4.864 10.012 1.645 1.00 3.16 C ATOM 3 C GLY A 548 5.848 9.355 2.598 1.00 2.99 C ATOM 4 O GLY A 548 7.050 9.604 2.520 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.066 9.665 0.632 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.029 11.089 1.652 1.00 3.16 H new ATOM 8 N LYS A 549 5.353 8.524 3.503 1.00 2.86 N ATOM 9 CA LYS A 549 6.230 7.807 4.420 1.00 2.83 C ATOM 10 C LYS A 549 6.829 6.576 3.750 1.00 2.11 C ATOM 11 O LYS A 549 6.165 5.899 2.964 1.00 1.90 O ATOM 12 CB LYS A 549 5.484 7.397 5.692 1.00 3.31 C ATOM 13 CG LYS A 549 5.058 8.570 6.562 1.00 4.11 C ATOM 14 CD LYS A 549 4.573 8.104 7.926 1.00 4.62 C ATOM 15 CE LYS A 549 5.712 7.545 8.771 1.00 5.30 C ATOM 16 NZ LYS A 549 6.739 8.577 9.082 1.00 5.90 N ATOM 0 H LYS A 549 4.359 8.330 3.623 1.00 2.86 H new ATOM 0 HA LYS A 549 7.038 8.484 4.696 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.600 6.824 5.414 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.122 6.735 6.278 1.00 3.31 H new ATOM 0 HG2 LYS A 549 5.897 9.255 6.687 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.264 9.126 6.063 1.00 4.11 H new ATOM 0 HD2 LYS A 549 4.107 8.938 8.450 1.00 4.62 H new ATOM 0 HD3 LYS A 549 3.807 7.340 7.798 1.00 4.62 H new ATOM 0 HE2 LYS A 549 5.309 7.144 9.701 1.00 5.30 H new ATOM 0 HE3 LYS A 549 6.181 6.715 8.242 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 7.340 8.245 9.863 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 7.327 8.746 8.241 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 6.269 9.462 9.359 1.00 5.90 H new ATOM 30 N TYR A 550 8.087 6.305 4.061 1.00 1.94 N ATOM 31 CA TYR A 550 8.771 5.121 3.566 1.00 1.39 C ATOM 32 C TYR A 550 9.135 4.228 4.744 1.00 1.35 C ATOM 33 O TYR A 550 9.185 4.688 5.885 1.00 1.69 O ATOM 34 CB TYR A 550 10.040 5.498 2.790 1.00 1.47 C ATOM 35 CG TYR A 550 11.207 5.901 3.670 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.162 4.974 4.065 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.347 7.216 4.103 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.225 5.349 4.865 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.404 7.599 4.902 1.00 2.61 C ATOM 40 CZ TYR A 550 13.352 6.622 5.286 1.00 2.43 C ATOM 41 OH TYR A 550 14.399 7.034 6.076 1.00 2.79 O ATOM 0 H TYR A 550 8.661 6.897 4.661 1.00 1.94 H new ATOM 0 HA TYR A 550 8.104 4.591 2.885 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.340 4.652 2.172 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.808 6.320 2.113 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.073 3.947 3.743 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.613 7.951 3.808 1.00 2.30 H new ATOM 0 HE1 TYR A 550 13.961 4.614 5.155 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.506 8.624 5.228 1.00 2.61 H new ATOM 0 HH TYR A 550 14.307 7.990 6.269 1.00 2.79 H new ATOM 51 N VAL A 551 9.381 2.963 4.470 1.00 1.06 N ATOM 52 CA VAL A 551 9.807 2.029 5.502 1.00 1.12 C ATOM 53 C VAL A 551 11.173 1.464 5.132 1.00 0.95 C ATOM 54 O VAL A 551 11.414 1.145 3.971 1.00 0.76 O ATOM 55 CB VAL A 551 8.800 0.870 5.667 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.198 -0.026 6.829 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.386 1.403 5.859 1.00 1.44 C ATOM 0 H VAL A 551 9.294 2.554 3.540 1.00 1.06 H new ATOM 0 HA VAL A 551 9.861 2.566 6.449 1.00 1.12 H new ATOM 0 HB VAL A 551 8.817 0.275 4.754 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.475 -0.836 6.928 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.188 -0.443 6.644 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.216 0.558 7.749 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.695 0.568 5.973 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.351 2.028 6.752 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.099 1.995 4.990 1.00 1.44 H new ATOM 67 N VAL A 552 12.076 1.374 6.103 1.00 1.09 N ATOM 68 CA VAL A 552 13.420 0.871 5.844 1.00 1.03 C ATOM 69 C VAL A 552 13.372 -0.605 5.460 1.00 1.04 C ATOM 70 O VAL A 552 12.679 -1.393 6.102 1.00 1.24 O ATOM 71 CB VAL A 552 14.347 1.060 7.066 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.746 0.529 6.779 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.402 2.527 7.467 1.00 1.38 C ATOM 0 H VAL A 552 11.903 1.641 7.072 1.00 1.09 H new ATOM 0 HA VAL A 552 13.829 1.449 5.015 1.00 1.03 H new ATOM 0 HB VAL A 552 13.935 0.487 7.897 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.377 0.675 7.655 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.691 -0.534 6.544 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.172 1.066 5.932 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.059 2.644 8.329 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.786 3.117 6.635 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.400 2.872 7.724 1.00 1.38 H new ATOM 83 N VAL A 553 14.095 -0.961 4.401 1.00 0.91 N ATOM 84 CA VAL A 553 14.095 -2.328 3.892 1.00 1.01 C ATOM 85 C VAL A 553 14.632 -3.305 4.932 1.00 1.28 C ATOM 86 O VAL A 553 15.766 -3.178 5.395 1.00 1.38 O ATOM 87 CB VAL A 553 14.926 -2.456 2.599 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.935 -3.891 2.092 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.392 -1.521 1.529 1.00 0.77 C ATOM 0 H VAL A 553 14.690 -0.319 3.878 1.00 0.91 H new ATOM 0 HA VAL A 553 13.058 -2.576 3.668 1.00 1.01 H new ATOM 0 HB VAL A 553 15.953 -2.173 2.831 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.528 -3.951 1.180 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.369 -4.542 2.851 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.914 -4.209 1.882 1.00 1.13 H new ATOM 0 HG21 VAL A 553 14.990 -1.625 0.624 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.355 -1.774 1.309 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.447 -0.492 1.884 1.00 0.77 H new ATOM 99 N PRO A 554 13.804 -4.286 5.304 1.00 1.48 N ATOM 100 CA PRO A 554 14.175 -5.310 6.276 1.00 1.79 C ATOM 101 C PRO A 554 15.238 -6.266 5.739 1.00 1.89 C ATOM 102 O PRO A 554 15.167 -6.711 4.593 1.00 1.85 O ATOM 103 CB PRO A 554 12.872 -6.082 6.532 1.00 1.98 C ATOM 104 CG PRO A 554 11.782 -5.322 5.844 1.00 1.83 C ATOM 105 CD PRO A 554 12.434 -4.448 4.807 1.00 1.49 C ATOM 0 HA PRO A 554 14.603 -4.860 7.172 1.00 1.79 H new ATOM 0 HB2 PRO A 554 12.941 -7.098 6.143 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.673 -6.163 7.601 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.071 -6.005 5.379 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.223 -4.719 6.559 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.417 -4.914 3.822 1.00 1.49 H new ATOM 0 HD3 PRO A 554 11.925 -3.489 4.714 1.00 1.49 H new ATOM 182 N MET A 560 15.352 -8.071 -1.339 1.00 1.49 N ATOM 183 CA MET A 560 15.149 -6.691 -0.901 1.00 1.29 C ATOM 184 C MET A 560 13.875 -6.122 -1.517 1.00 1.12 C ATOM 185 O MET A 560 13.677 -4.905 -1.568 1.00 1.23 O ATOM 186 CB MET A 560 16.343 -5.808 -1.290 1.00 1.34 C ATOM 187 CG MET A 560 17.667 -6.203 -0.646 1.00 1.59 C ATOM 188 SD MET A 560 18.345 -7.743 -1.298 1.00 2.25 S ATOM 189 CE MET A 560 19.942 -7.790 -0.485 1.00 2.61 C ATOM 0 HA MET A 560 15.057 -6.696 0.185 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.460 -5.836 -2.373 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.117 -4.776 -1.020 1.00 1.34 H new ATOM 0 HG2 MET A 560 18.391 -5.402 -0.798 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.524 -6.303 0.430 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.479 -8.688 -0.790 1.00 2.61 H new ATOM 0 HE2 MET A 560 20.519 -6.909 -0.765 1.00 2.61 H new ATOM 0 HE3 MET A 560 19.800 -7.802 0.596 1.00 2.61 H new ATOM 199 N ALA A 561 13.015 -7.016 -1.983 1.00 0.94 N ATOM 200 CA ALA A 561 11.790 -6.637 -2.658 1.00 0.77 C ATOM 201 C ALA A 561 10.678 -7.617 -2.310 1.00 0.73 C ATOM 202 O ALA A 561 10.945 -8.786 -2.028 1.00 0.95 O ATOM 203 CB ALA A 561 12.016 -6.604 -4.163 1.00 0.94 C ATOM 0 H ALA A 561 13.150 -8.024 -1.902 1.00 0.94 H new ATOM 0 HA ALA A 561 11.493 -5.642 -2.327 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.091 -6.318 -4.664 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.795 -5.879 -4.398 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.324 -7.591 -4.506 1.00 0.94 H new ATOM 209 N PHE A 562 9.439 -7.149 -2.326 1.00 0.55 N ATOM 210 CA PHE A 562 8.305 -8.018 -2.051 1.00 0.57 C ATOM 211 C PHE A 562 7.272 -7.891 -3.158 1.00 0.47 C ATOM 212 O PHE A 562 7.156 -6.844 -3.793 1.00 0.43 O ATOM 213 CB PHE A 562 7.680 -7.707 -0.681 1.00 0.65 C ATOM 214 CG PHE A 562 6.968 -6.381 -0.589 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.610 -6.286 -0.852 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.654 -5.237 -0.220 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.952 -5.077 -0.746 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.001 -4.024 -0.114 1.00 0.90 C ATOM 219 CZ PHE A 562 5.648 -3.944 -0.378 1.00 0.63 C ATOM 0 H PHE A 562 9.194 -6.179 -2.525 1.00 0.55 H new ATOM 0 HA PHE A 562 8.663 -9.047 -2.020 1.00 0.57 H new ATOM 0 HB2 PHE A 562 6.974 -8.499 -0.433 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.466 -7.733 0.074 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.060 -7.169 -1.143 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.712 -5.293 -0.012 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.893 -5.018 -0.951 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.548 -3.139 0.175 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.136 -2.997 -0.297 1.00 0.63 H new ATOM 229 N LYS A 563 6.535 -8.958 -3.404 1.00 0.54 N ATOM 230 CA LYS A 563 5.542 -8.956 -4.460 1.00 0.52 C ATOM 231 C LYS A 563 4.210 -8.475 -3.889 1.00 0.45 C ATOM 232 O LYS A 563 3.622 -9.140 -3.038 1.00 0.54 O ATOM 233 CB LYS A 563 5.400 -10.362 -5.053 1.00 0.71 C ATOM 234 CG LYS A 563 4.559 -10.416 -6.317 1.00 0.80 C ATOM 235 CD LYS A 563 5.342 -9.889 -7.511 1.00 1.01 C ATOM 236 CE LYS A 563 4.536 -9.972 -8.795 1.00 1.60 C ATOM 237 NZ LYS A 563 5.351 -9.630 -9.991 1.00 2.18 N ATOM 0 H LYS A 563 6.605 -9.835 -2.888 1.00 0.54 H new ATOM 0 HA LYS A 563 5.854 -8.282 -5.258 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.393 -10.755 -5.272 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.956 -11.018 -4.305 1.00 0.71 H new ATOM 0 HG2 LYS A 563 4.245 -11.443 -6.507 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.653 -9.826 -6.182 1.00 0.80 H new ATOM 0 HD2 LYS A 563 5.630 -8.854 -7.329 1.00 1.01 H new ATOM 0 HD3 LYS A 563 6.263 -10.461 -7.623 1.00 1.01 H new ATOM 0 HE2 LYS A 563 4.135 -10.979 -8.906 1.00 1.60 H new ATOM 0 HE3 LYS A 563 3.684 -9.295 -8.732 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 4.746 -9.178 -10.706 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 6.112 -8.976 -9.717 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 5.766 -10.497 -10.388 1.00 2.18 H new ATOM 251 N CYS A 564 3.754 -7.312 -4.347 1.00 0.35 N ATOM 252 CA CYS A 564 2.541 -6.688 -3.827 1.00 0.33 C ATOM 253 C CYS A 564 1.320 -7.570 -4.086 1.00 0.33 C ATOM 254 O CYS A 564 0.913 -7.751 -5.227 1.00 0.36 O ATOM 255 CB CYS A 564 2.369 -5.325 -4.507 1.00 0.34 C ATOM 256 SG CYS A 564 0.909 -4.375 -4.036 1.00 0.41 S ATOM 0 H CYS A 564 4.212 -6.778 -5.085 1.00 0.35 H new ATOM 0 HA CYS A 564 2.630 -6.560 -2.748 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.252 -4.723 -4.294 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.342 -5.482 -5.585 1.00 0.34 H new ATOM 0 HG CYS A 564 0.382 -3.835 -5.095 1.00 0.41 H new ATOM 261 N PRO A 565 0.707 -8.099 -3.017 1.00 0.35 N ATOM 262 CA PRO A 565 -0.424 -9.032 -3.121 1.00 0.39 C ATOM 263 C PRO A 565 -1.687 -8.372 -3.677 1.00 0.41 C ATOM 264 O PRO A 565 -2.507 -9.027 -4.317 1.00 0.49 O ATOM 265 CB PRO A 565 -0.649 -9.491 -1.667 1.00 0.44 C ATOM 266 CG PRO A 565 0.597 -9.102 -0.940 1.00 0.63 C ATOM 267 CD PRO A 565 1.082 -7.859 -1.618 1.00 0.39 C ATOM 0 HA PRO A 565 -0.209 -9.848 -3.812 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.525 -9.010 -1.233 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.817 -10.567 -1.614 1.00 0.44 H new ATOM 0 HG2 PRO A 565 0.395 -8.920 0.116 1.00 0.63 H new ATOM 0 HG3 PRO A 565 1.344 -9.894 -0.990 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.605 -6.965 -1.217 1.00 0.39 H new ATOM 0 HD3 PRO A 565 2.158 -7.726 -1.502 1.00 0.39 H new ATOM 275 N ILE A 566 -1.821 -7.068 -3.454 1.00 0.42 N ATOM 276 CA ILE A 566 -3.024 -6.341 -3.833 1.00 0.49 C ATOM 277 C ILE A 566 -3.135 -6.169 -5.349 1.00 0.45 C ATOM 278 O ILE A 566 -4.221 -6.257 -5.912 1.00 0.56 O ATOM 279 CB ILE A 566 -3.061 -4.952 -3.157 1.00 0.57 C ATOM 280 CG1 ILE A 566 -2.908 -5.099 -1.641 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.355 -4.225 -3.493 1.00 0.68 C ATOM 282 CD1 ILE A 566 -2.967 -3.788 -0.889 1.00 0.94 C ATOM 0 H ILE A 566 -1.106 -6.492 -3.010 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.872 -6.936 -3.492 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.229 -4.360 -3.537 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -3.694 -5.756 -1.268 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -1.957 -5.587 -1.427 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.361 -3.249 -3.007 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.429 -4.093 -4.573 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.204 -4.811 -3.140 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -2.851 -3.975 0.179 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.164 -3.135 -1.232 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -3.928 -3.307 -1.071 1.00 0.94 H new ATOM 294 N CYS A 567 -2.011 -5.930 -6.010 1.00 0.40 N ATOM 295 CA CYS A 567 -2.033 -5.639 -7.440 1.00 0.43 C ATOM 296 C CYS A 567 -1.057 -6.507 -8.225 1.00 0.38 C ATOM 297 O CYS A 567 -0.931 -6.354 -9.438 1.00 0.45 O ATOM 298 CB CYS A 567 -1.756 -4.154 -7.686 1.00 0.59 C ATOM 299 SG CYS A 567 -0.122 -3.589 -7.099 1.00 0.70 S ATOM 0 H CYS A 567 -1.083 -5.931 -5.587 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.032 -5.879 -7.803 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.835 -3.954 -8.755 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.530 -3.565 -7.193 1.00 0.59 H new ATOM 0 HG CYS A 567 -0.278 -2.615 -6.253 1.00 0.70 H new ATOM 304 N LYS A 568 -0.357 -7.400 -7.521 1.00 0.37 N ATOM 305 CA LYS A 568 0.556 -8.358 -8.151 1.00 0.44 C ATOM 306 C LYS A 568 1.754 -7.660 -8.794 1.00 0.49 C ATOM 307 O LYS A 568 2.302 -8.129 -9.787 1.00 0.62 O ATOM 308 CB LYS A 568 -0.203 -9.221 -9.163 1.00 0.55 C ATOM 309 CG LYS A 568 -1.273 -10.086 -8.510 1.00 1.14 C ATOM 310 CD LYS A 568 -2.356 -10.494 -9.493 1.00 1.37 C ATOM 311 CE LYS A 568 -1.814 -11.358 -10.616 1.00 2.17 C ATOM 312 NZ LYS A 568 -2.884 -11.731 -11.572 1.00 2.71 N ATOM 0 H LYS A 568 -0.406 -7.480 -6.505 1.00 0.37 H new ATOM 0 HA LYS A 568 0.955 -9.010 -7.374 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.668 -8.576 -9.909 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.504 -9.861 -9.691 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -0.810 -10.979 -8.090 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.723 -9.540 -7.681 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -3.139 -11.038 -8.964 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -2.817 -9.601 -9.914 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -1.024 -10.822 -11.142 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -1.365 -12.260 -10.200 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -2.483 -12.321 -12.329 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -3.625 -12.263 -11.073 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.295 -10.870 -11.986 1.00 2.71 H new ATOM 326 N GLU A 569 2.155 -6.537 -8.211 1.00 0.48 N ATOM 327 CA GLU A 569 3.296 -5.776 -8.708 1.00 0.61 C ATOM 328 C GLU A 569 4.506 -5.954 -7.800 1.00 0.54 C ATOM 329 O GLU A 569 4.387 -5.890 -6.579 1.00 0.52 O ATOM 330 CB GLU A 569 2.933 -4.296 -8.814 1.00 0.83 C ATOM 331 CG GLU A 569 1.935 -4.001 -9.917 1.00 1.39 C ATOM 332 CD GLU A 569 2.498 -4.295 -11.292 1.00 2.55 C ATOM 333 OE1 GLU A 569 3.038 -3.372 -11.928 1.00 3.15 O ATOM 334 OE2 GLU A 569 2.393 -5.454 -11.740 1.00 3.34 O ATOM 0 H GLU A 569 1.705 -6.131 -7.390 1.00 0.48 H new ATOM 0 HA GLU A 569 3.553 -6.153 -9.698 1.00 0.61 H new ATOM 0 HB2 GLU A 569 2.521 -3.961 -7.862 1.00 0.83 H new ATOM 0 HB3 GLU A 569 3.840 -3.718 -8.990 1.00 0.83 H new ATOM 0 HG2 GLU A 569 1.036 -4.596 -9.760 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.637 -2.954 -9.865 1.00 1.39 H new ATOM 341 N THR A 570 5.661 -6.173 -8.400 1.00 0.68 N ATOM 342 CA THR A 570 6.898 -6.344 -7.655 1.00 0.68 C ATOM 343 C THR A 570 7.346 -5.014 -7.042 1.00 0.66 C ATOM 344 O THR A 570 7.596 -4.043 -7.757 1.00 0.82 O ATOM 345 CB THR A 570 8.007 -6.890 -8.576 1.00 0.89 C ATOM 346 OG1 THR A 570 7.558 -8.094 -9.216 1.00 1.01 O ATOM 347 CG2 THR A 570 9.276 -7.184 -7.790 1.00 0.95 C ATOM 0 H THR A 570 5.770 -6.237 -9.412 1.00 0.68 H new ATOM 0 HA THR A 570 6.716 -7.059 -6.852 1.00 0.68 H new ATOM 0 HB THR A 570 8.229 -6.130 -9.325 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.265 -8.436 -9.802 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.041 -7.568 -8.465 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.633 -6.268 -7.320 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.064 -7.927 -7.022 1.00 0.95 H new ATOM 355 N VAL A 571 7.430 -4.967 -5.717 1.00 0.55 N ATOM 356 CA VAL A 571 7.817 -3.747 -5.025 1.00 0.60 C ATOM 357 C VAL A 571 9.297 -3.771 -4.685 1.00 0.70 C ATOM 358 O VAL A 571 9.747 -4.601 -3.899 1.00 0.72 O ATOM 359 CB VAL A 571 7.025 -3.554 -3.721 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.268 -2.167 -3.142 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.545 -3.799 -3.949 1.00 0.63 C ATOM 0 H VAL A 571 7.236 -5.758 -5.104 1.00 0.55 H new ATOM 0 HA VAL A 571 7.598 -2.921 -5.701 1.00 0.60 H new ATOM 0 HB VAL A 571 7.378 -4.287 -2.995 1.00 0.59 H new ATOM 0 HG11 VAL A 571 6.698 -2.053 -2.220 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.330 -2.042 -2.930 1.00 0.73 H new ATOM 0 HG13 VAL A 571 6.950 -1.412 -3.861 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.004 -3.657 -3.013 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.171 -3.097 -4.695 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.395 -4.819 -4.303 1.00 0.63 H new ATOM 371 N THR A 572 10.042 -2.849 -5.266 1.00 0.95 N ATOM 372 CA THR A 572 11.469 -2.749 -5.020 1.00 1.07 C ATOM 373 C THR A 572 11.784 -1.513 -4.185 1.00 1.19 C ATOM 374 O THR A 572 11.001 -0.554 -4.160 1.00 1.59 O ATOM 375 CB THR A 572 12.246 -2.688 -6.350 1.00 1.52 C ATOM 376 OG1 THR A 572 11.664 -1.698 -7.211 1.00 1.89 O ATOM 377 CG2 THR A 572 12.238 -4.038 -7.052 1.00 1.74 C ATOM 0 H THR A 572 9.679 -2.153 -5.917 1.00 0.95 H new ATOM 0 HA THR A 572 11.779 -3.637 -4.469 1.00 1.07 H new ATOM 0 HB THR A 572 13.279 -2.420 -6.126 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.163 -1.663 -8.054 1.00 1.89 H new ATOM 0 HG21 THR A 572 12.793 -3.965 -7.987 1.00 1.74 H new ATOM 0 HG22 THR A 572 12.705 -4.785 -6.410 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.210 -4.332 -7.263 1.00 1.74 H new ATOM 385 N GLY A 573 12.929 -1.528 -3.514 1.00 1.22 N ATOM 386 CA GLY A 573 13.338 -0.395 -2.725 1.00 1.36 C ATOM 387 C GLY A 573 14.763 -0.012 -3.026 1.00 1.72 C ATOM 388 O GLY A 573 15.548 -0.838 -3.488 1.00 2.20 O ATOM 0 H GLY A 573 13.581 -2.312 -3.506 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.680 0.450 -2.928 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.237 -0.630 -1.665 1.00 1.36 H new ATOM 392 N VAL A 574 15.099 1.234 -2.772 1.00 1.77 N ATOM 393 CA VAL A 574 16.394 1.765 -3.159 1.00 2.23 C ATOM 394 C VAL A 574 17.186 2.165 -1.923 1.00 2.02 C ATOM 395 O VAL A 574 16.615 2.557 -0.911 1.00 1.69 O ATOM 396 CB VAL A 574 16.233 2.989 -4.092 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.581 3.452 -4.634 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.278 2.672 -5.235 1.00 2.97 C ATOM 0 H VAL A 574 14.493 1.903 -2.297 1.00 1.77 H new ATOM 0 HA VAL A 574 16.932 0.985 -3.698 1.00 2.23 H new ATOM 0 HB VAL A 574 15.811 3.803 -3.503 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.435 4.313 -5.286 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.230 3.731 -3.804 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.043 2.643 -5.200 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.179 3.546 -5.879 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.669 1.836 -5.815 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.301 2.407 -4.830 1.00 2.97 H new ATOM 408 N TYR A 575 18.496 2.031 -1.998 1.00 2.33 N ATOM 409 CA TYR A 575 19.355 2.475 -0.922 1.00 2.23 C ATOM 410 C TYR A 575 19.521 3.985 -0.989 1.00 2.39 C ATOM 411 O TYR A 575 19.997 4.520 -1.990 1.00 2.82 O ATOM 412 CB TYR A 575 20.715 1.786 -1.011 1.00 2.60 C ATOM 413 CG TYR A 575 21.696 2.234 0.046 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.869 2.888 -0.305 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.447 2.001 1.391 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.772 3.293 0.656 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.345 2.407 2.360 1.00 2.73 C ATOM 418 CZ TYR A 575 23.508 3.051 1.985 1.00 2.73 C ATOM 419 OH TYR A 575 24.413 3.451 2.943 1.00 2.89 O ATOM 0 H TYR A 575 18.986 1.619 -2.792 1.00 2.33 H new ATOM 0 HA TYR A 575 18.898 2.210 0.031 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.572 0.709 -0.927 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.144 1.975 -1.995 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.078 3.083 -1.347 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.539 1.495 1.685 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.682 3.798 0.367 1.00 3.02 H new ATOM 0 HE2 TYR A 575 22.139 2.222 3.404 1.00 2.73 H new ATOM 0 HH TYR A 575 24.078 3.207 3.831 1.00 2.89 H new ATOM 429 N ASP A 576 19.125 4.663 0.073 1.00 2.18 N ATOM 430 CA ASP A 576 19.218 6.112 0.126 1.00 2.47 C ATOM 431 C ASP A 576 20.544 6.531 0.724 1.00 2.58 C ATOM 432 O ASP A 576 20.828 6.261 1.888 1.00 2.48 O ATOM 433 CB ASP A 576 18.073 6.711 0.938 1.00 2.55 C ATOM 434 CG ASP A 576 18.213 8.213 1.090 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.954 8.729 2.197 1.00 3.34 O ATOM 436 OD2 ASP A 576 18.611 8.882 0.115 1.00 3.31 O ATOM 0 H ASP A 576 18.735 4.233 0.912 1.00 2.18 H new ATOM 0 HA ASP A 576 19.147 6.488 -0.895 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.125 6.482 0.452 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.046 6.247 1.924 1.00 2.55 H new ATOM 441 N GLU A 577 21.358 7.174 -0.093 1.00 3.04 N ATOM 442 CA GLU A 577 22.670 7.634 0.327 1.00 3.38 C ATOM 443 C GLU A 577 22.557 8.739 1.372 1.00 3.38 C ATOM 444 O GLU A 577 23.481 8.962 2.152 1.00 3.60 O ATOM 445 CB GLU A 577 23.459 8.150 -0.874 1.00 4.06 C ATOM 446 CG GLU A 577 23.584 7.137 -1.998 1.00 4.31 C ATOM 447 CD GLU A 577 24.430 7.647 -3.141 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.870 8.264 -4.069 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.660 7.438 -3.110 1.00 5.47 O ATOM 0 H GLU A 577 21.130 7.392 -1.063 1.00 3.04 H new ATOM 0 HA GLU A 577 23.193 6.787 0.771 1.00 3.38 H new ATOM 0 HB2 GLU A 577 22.975 9.048 -1.258 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.457 8.441 -0.545 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.021 6.218 -1.608 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.590 6.885 -2.369 1.00 4.31 H new ATOM 456 N GLU A 578 21.420 9.426 1.386 1.00 3.37 N ATOM 457 CA GLU A 578 21.249 10.581 2.253 1.00 3.52 C ATOM 458 C GLU A 578 21.024 10.152 3.702 1.00 3.20 C ATOM 459 O GLU A 578 21.667 10.665 4.616 1.00 3.42 O ATOM 460 CB GLU A 578 20.077 11.429 1.762 1.00 3.97 C ATOM 461 CG GLU A 578 20.169 12.884 2.179 1.00 4.38 C ATOM 462 CD GLU A 578 21.426 13.546 1.654 1.00 4.75 C ATOM 463 OE1 GLU A 578 21.601 13.601 0.418 1.00 5.11 O ATOM 464 OE2 GLU A 578 22.239 14.022 2.474 1.00 5.00 O ATOM 0 H GLU A 578 20.609 9.203 0.810 1.00 3.37 H new ATOM 0 HA GLU A 578 22.161 11.176 2.218 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.028 11.373 0.675 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.148 11.007 2.145 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.295 13.422 1.812 1.00 4.38 H new ATOM 0 HG3 GLU A 578 20.151 12.951 3.267 1.00 4.38 H new ATOM 471 N SER A 579 20.117 9.211 3.910 1.00 2.95 N ATOM 472 CA SER A 579 19.855 8.694 5.245 1.00 2.96 C ATOM 473 C SER A 579 20.798 7.540 5.574 1.00 2.69 C ATOM 474 O SER A 579 21.089 7.263 6.740 1.00 3.05 O ATOM 475 CB SER A 579 18.400 8.238 5.353 1.00 3.28 C ATOM 476 OG SER A 579 18.112 7.243 4.384 1.00 3.06 O ATOM 0 H SER A 579 19.551 8.790 3.174 1.00 2.95 H new ATOM 0 HA SER A 579 20.031 9.493 5.966 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.210 7.845 6.352 1.00 3.28 H new ATOM 0 HB3 SER A 579 17.735 9.091 5.214 1.00 3.28 H new ATOM 0 HG SER A 579 17.715 7.663 3.592 1.00 3.06 H new ATOM 482 N GLY A 580 21.289 6.890 4.527 1.00 2.44 N ATOM 483 CA GLY A 580 22.157 5.745 4.695 1.00 2.53 C ATOM 484 C GLY A 580 21.376 4.486 4.998 1.00 2.23 C ATOM 485 O GLY A 580 21.908 3.539 5.577 1.00 2.60 O ATOM 0 H GLY A 580 21.098 7.140 3.557 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.745 5.599 3.789 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.862 5.939 5.504 1.00 2.53 H new ATOM 489 N GLU A 581 20.107 4.477 4.610 1.00 1.75 N ATOM 490 CA GLU A 581 19.246 3.328 4.846 1.00 1.60 C ATOM 491 C GLU A 581 18.514 2.948 3.564 1.00 1.23 C ATOM 492 O GLU A 581 18.413 3.747 2.634 1.00 1.22 O ATOM 493 CB GLU A 581 18.236 3.636 5.956 1.00 1.80 C ATOM 494 CG GLU A 581 18.854 4.301 7.176 1.00 2.30 C ATOM 495 CD GLU A 581 18.108 3.997 8.458 1.00 2.67 C ATOM 496 OE1 GLU A 581 16.964 4.475 8.602 1.00 3.19 O ATOM 497 OE2 GLU A 581 18.644 3.278 9.321 1.00 2.99 O ATOM 0 H GLU A 581 19.652 5.254 4.130 1.00 1.75 H new ATOM 0 HA GLU A 581 19.866 2.489 5.161 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.456 4.284 5.556 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.753 2.708 6.264 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.888 3.972 7.277 1.00 2.30 H new ATOM 0 HG3 GLU A 581 18.876 5.380 7.022 1.00 2.30 H new ATOM 504 N TRP A 582 18.030 1.717 3.507 1.00 1.16 N ATOM 505 CA TRP A 582 17.249 1.257 2.367 1.00 0.93 C ATOM 506 C TRP A 582 15.807 1.707 2.515 1.00 0.75 C ATOM 507 O TRP A 582 15.225 1.578 3.588 1.00 0.89 O ATOM 508 CB TRP A 582 17.292 -0.261 2.259 1.00 1.06 C ATOM 509 CG TRP A 582 18.639 -0.817 1.927 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.681 -1.027 2.783 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.081 -1.246 0.637 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.750 -1.554 2.099 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.405 -1.699 0.780 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.481 -1.292 -0.623 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.137 -2.198 -0.294 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.211 -1.777 -1.689 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.527 -2.226 -1.520 1.00 2.30 C ATOM 0 H TRP A 582 18.164 1.017 4.237 1.00 1.16 H new ATOM 0 HA TRP A 582 17.680 1.687 1.463 1.00 0.93 H new ATOM 0 HB2 TRP A 582 16.958 -0.690 3.204 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.582 -0.579 1.495 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.667 -0.811 3.841 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.653 -1.798 2.506 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.464 -0.954 -0.761 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.150 -2.550 -0.165 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.760 -1.811 -2.670 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.072 -2.602 -2.374 1.00 2.30 H new ATOM 528 N VAL A 583 15.225 2.212 1.443 1.00 0.62 N ATOM 529 CA VAL A 583 13.882 2.773 1.515 1.00 0.59 C ATOM 530 C VAL A 583 12.854 1.952 0.732 1.00 0.48 C ATOM 531 O VAL A 583 13.080 1.569 -0.417 1.00 0.59 O ATOM 532 CB VAL A 583 13.847 4.228 0.989 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.834 5.102 1.749 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.134 4.271 -0.506 1.00 0.98 C ATOM 0 H VAL A 583 15.654 2.247 0.518 1.00 0.62 H new ATOM 0 HA VAL A 583 13.615 2.751 2.572 1.00 0.59 H new ATOM 0 HB VAL A 583 12.844 4.622 1.155 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.792 6.120 1.362 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.576 5.106 2.808 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.842 4.707 1.622 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.104 5.304 -0.853 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.122 3.852 -0.699 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.382 3.688 -1.038 1.00 0.98 H new ATOM 544 N TRP A 584 11.734 1.664 1.378 1.00 0.50 N ATOM 545 CA TRP A 584 10.545 1.201 0.684 1.00 0.57 C ATOM 546 C TRP A 584 9.534 2.338 0.623 1.00 0.52 C ATOM 547 O TRP A 584 8.878 2.663 1.615 1.00 0.64 O ATOM 548 CB TRP A 584 9.939 -0.034 1.365 1.00 0.78 C ATOM 549 CG TRP A 584 10.597 -1.317 0.955 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.536 -1.472 -0.018 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.354 -2.625 1.483 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.903 -2.784 -0.125 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.191 -3.517 0.785 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.520 -3.131 2.483 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.215 -4.883 1.053 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.540 -4.489 2.744 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.384 -5.350 2.032 1.00 2.14 C ATOM 0 H TRP A 584 11.625 1.744 2.389 1.00 0.50 H new ATOM 0 HA TRP A 584 10.821 0.902 -0.327 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.020 0.079 2.446 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.876 -0.086 1.129 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.935 -0.670 -0.621 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.594 -3.156 -0.776 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.871 -2.473 3.042 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.867 -5.549 0.507 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 8.894 -4.892 3.510 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.378 -6.405 2.261 1.00 2.14 H new ATOM 568 N LYS A 585 9.441 2.953 -0.546 1.00 0.51 N ATOM 569 CA LYS A 585 8.597 4.124 -0.742 1.00 0.51 C ATOM 570 C LYS A 585 7.215 3.735 -1.256 1.00 0.45 C ATOM 571 O LYS A 585 7.058 2.715 -1.932 1.00 0.57 O ATOM 572 CB LYS A 585 9.274 5.137 -1.682 1.00 0.73 C ATOM 573 CG LYS A 585 10.329 4.542 -2.609 1.00 1.56 C ATOM 574 CD LYS A 585 9.741 3.518 -3.561 1.00 2.54 C ATOM 575 CE LYS A 585 10.811 2.918 -4.459 1.00 3.48 C ATOM 576 NZ LYS A 585 10.241 1.949 -5.432 1.00 3.95 N ATOM 0 H LYS A 585 9.945 2.657 -1.382 1.00 0.51 H new ATOM 0 HA LYS A 585 8.462 4.602 0.228 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.507 5.618 -2.289 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.739 5.917 -1.079 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.799 5.341 -3.182 1.00 1.56 H new ATOM 0 HG3 LYS A 585 11.112 4.074 -2.013 1.00 1.56 H new ATOM 0 HD2 LYS A 585 9.256 2.726 -2.991 1.00 2.54 H new ATOM 0 HD3 LYS A 585 8.971 3.988 -4.173 1.00 2.54 H new ATOM 0 HE2 LYS A 585 11.321 3.716 -4.998 1.00 3.48 H new ATOM 0 HE3 LYS A 585 11.561 2.418 -3.846 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.672 2.101 -6.366 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 10.440 0.979 -5.113 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.212 2.088 -5.498 1.00 3.95 H new ATOM 590 N ASN A 586 6.224 4.564 -0.924 1.00 0.48 N ATOM 591 CA ASN A 586 4.810 4.272 -1.186 1.00 0.51 C ATOM 592 C ASN A 586 4.469 2.911 -0.603 1.00 0.39 C ATOM 593 O ASN A 586 3.740 2.121 -1.204 1.00 0.46 O ATOM 594 CB ASN A 586 4.446 4.306 -2.688 1.00 0.68 C ATOM 595 CG ASN A 586 4.909 5.564 -3.416 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.956 6.135 -3.110 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.124 6.010 -4.387 1.00 1.29 N ATOM 0 H ASN A 586 6.378 5.461 -0.464 1.00 0.48 H new ATOM 0 HA ASN A 586 4.224 5.058 -0.709 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.884 3.435 -3.176 1.00 0.68 H new ATOM 0 HB3 ASN A 586 3.364 4.218 -2.790 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.381 6.850 -4.905 1.00 1.29 H new ATOM 0 HD22 ASN A 586 3.263 5.513 -4.616 1.00 1.29 H new ATOM 604 N THR A 587 4.992 2.653 0.585 1.00 0.33 N ATOM 605 CA THR A 587 4.830 1.367 1.233 1.00 0.32 C ATOM 606 C THR A 587 4.319 1.556 2.660 1.00 0.30 C ATOM 607 O THR A 587 4.714 2.495 3.351 1.00 0.40 O ATOM 608 CB THR A 587 6.171 0.592 1.252 1.00 0.48 C ATOM 609 OG1 THR A 587 6.703 0.500 -0.078 1.00 0.65 O ATOM 610 CG2 THR A 587 5.998 -0.810 1.820 1.00 0.56 C ATOM 0 H THR A 587 5.537 3.327 1.123 1.00 0.33 H new ATOM 0 HA THR A 587 4.101 0.788 0.667 1.00 0.32 H new ATOM 0 HB THR A 587 6.861 1.141 1.893 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.863 1.401 -0.429 1.00 0.65 H new ATOM 0 HG21 THR A 587 6.959 -1.324 1.818 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.623 -0.745 2.841 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.288 -1.366 1.208 1.00 0.56 H new ATOM 618 N ILE A 588 3.422 0.679 3.075 1.00 0.29 N ATOM 619 CA ILE A 588 2.874 0.703 4.419 1.00 0.30 C ATOM 620 C ILE A 588 2.937 -0.700 5.012 1.00 0.29 C ATOM 621 O ILE A 588 2.789 -1.690 4.291 1.00 0.32 O ATOM 622 CB ILE A 588 1.410 1.220 4.425 1.00 0.34 C ATOM 623 CG1 ILE A 588 0.888 1.354 5.860 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.507 0.303 3.608 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.529 1.879 5.945 1.00 0.70 C ATOM 0 H ILE A 588 3.053 -0.070 2.489 1.00 0.29 H new ATOM 0 HA ILE A 588 3.468 1.388 5.024 1.00 0.30 H new ATOM 0 HB ILE A 588 1.398 2.207 3.963 1.00 0.34 H new ATOM 0 HG12 ILE A 588 0.935 0.380 6.347 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.547 2.021 6.416 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.513 0.686 3.627 1.00 0.71 H new ATOM 0 HG22 ILE A 588 0.862 0.267 2.578 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.526 -0.700 4.034 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.830 1.947 6.990 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.579 2.867 5.488 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -1.200 1.201 5.418 1.00 0.70 H new ATOM 637 N GLU A 589 3.189 -0.791 6.305 1.00 0.32 N ATOM 638 CA GLU A 589 3.242 -2.080 6.968 1.00 0.31 C ATOM 639 C GLU A 589 2.001 -2.271 7.825 1.00 0.34 C ATOM 640 O GLU A 589 1.719 -1.479 8.730 1.00 0.45 O ATOM 641 CB GLU A 589 4.529 -2.207 7.794 1.00 0.42 C ATOM 642 CG GLU A 589 4.717 -3.558 8.476 1.00 0.48 C ATOM 643 CD GLU A 589 4.065 -3.616 9.843 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.975 -4.212 9.960 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.634 -3.069 10.808 1.00 1.25 O ATOM 0 H GLU A 589 3.359 0.009 6.914 1.00 0.32 H new ATOM 0 HA GLU A 589 3.258 -2.871 6.218 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.383 -2.022 7.142 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.535 -1.427 8.555 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.298 -4.341 7.844 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.782 -3.765 8.576 1.00 0.48 H new ATOM 652 N VAL A 590 1.252 -3.314 7.509 1.00 0.33 N ATOM 653 CA VAL A 590 0.033 -3.635 8.226 1.00 0.43 C ATOM 654 C VAL A 590 0.060 -5.092 8.674 1.00 0.43 C ATOM 655 O VAL A 590 0.177 -5.997 7.848 1.00 0.44 O ATOM 656 CB VAL A 590 -1.221 -3.394 7.354 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.492 -3.688 8.140 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.244 -1.969 6.819 1.00 0.64 C ATOM 0 H VAL A 590 1.472 -3.959 6.750 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.021 -2.978 9.094 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.176 -4.077 6.506 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.361 -3.511 7.506 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.486 -4.728 8.466 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.540 -3.035 9.012 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -2.135 -1.824 6.209 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.257 -1.267 7.653 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.356 -1.794 6.212 1.00 0.64 H new ATOM 668 N ASN A 591 -0.027 -5.300 9.985 1.00 0.51 N ATOM 669 CA ASN A 591 -0.075 -6.642 10.573 1.00 0.58 C ATOM 670 C ASN A 591 1.174 -7.450 10.206 1.00 0.52 C ATOM 671 O ASN A 591 1.094 -8.635 9.879 1.00 0.60 O ATOM 672 CB ASN A 591 -1.339 -7.382 10.106 1.00 0.69 C ATOM 673 CG ASN A 591 -1.767 -8.487 11.057 1.00 1.16 C ATOM 674 OD1 ASN A 591 -2.612 -8.278 11.929 1.00 2.03 O ATOM 675 ND2 ASN A 591 -1.182 -9.664 10.906 1.00 1.55 N ATOM 0 H ASN A 591 -0.066 -4.547 10.671 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.105 -6.535 11.657 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.154 -6.666 10.000 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.159 -7.809 9.119 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -1.426 -10.438 11.524 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -0.487 -9.798 10.172 1.00 1.55 H new ATOM 682 N GLY A 592 2.325 -6.792 10.229 1.00 0.49 N ATOM 683 CA GLY A 592 3.579 -7.476 9.987 1.00 0.54 C ATOM 684 C GLY A 592 3.825 -7.726 8.514 1.00 0.51 C ATOM 685 O GLY A 592 4.746 -8.460 8.147 1.00 0.62 O ATOM 0 H GLY A 592 2.412 -5.792 10.412 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.398 -6.883 10.394 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.580 -8.427 10.519 1.00 0.54 H new ATOM 689 N LYS A 593 3.000 -7.122 7.667 1.00 0.42 N ATOM 690 CA LYS A 593 3.121 -7.302 6.233 1.00 0.46 C ATOM 691 C LYS A 593 3.221 -5.966 5.525 1.00 0.36 C ATOM 692 O LYS A 593 2.589 -4.991 5.917 1.00 0.33 O ATOM 693 CB LYS A 593 1.933 -8.089 5.673 1.00 0.61 C ATOM 694 CG LYS A 593 1.793 -9.492 6.236 1.00 0.82 C ATOM 695 CD LYS A 593 0.615 -10.221 5.609 1.00 1.48 C ATOM 696 CE LYS A 593 0.479 -11.639 6.144 1.00 2.13 C ATOM 697 NZ LYS A 593 1.689 -12.457 5.869 1.00 2.78 N ATOM 0 H LYS A 593 2.241 -6.504 7.953 1.00 0.42 H new ATOM 0 HA LYS A 593 4.035 -7.868 6.054 1.00 0.46 H new ATOM 0 HB2 LYS A 593 1.017 -7.535 5.877 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.033 -8.153 4.589 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.710 -10.053 6.054 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.659 -9.441 7.317 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.303 -9.668 5.808 1.00 1.48 H new ATOM 0 HD3 LYS A 593 0.740 -10.251 4.527 1.00 1.48 H new ATOM 0 HE2 LYS A 593 0.301 -11.605 7.219 1.00 2.13 H new ATOM 0 HE3 LYS A 593 -0.391 -12.115 5.692 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 1.473 -13.461 6.030 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 1.983 -12.320 4.881 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 2.459 -12.163 6.503 1.00 2.78 H new ATOM 711 N TYR A 594 4.010 -5.934 4.470 1.00 0.43 N ATOM 712 CA TYR A 594 4.232 -4.711 3.729 1.00 0.40 C ATOM 713 C TYR A 594 3.399 -4.693 2.460 1.00 0.39 C ATOM 714 O TYR A 594 3.313 -5.691 1.742 1.00 0.48 O ATOM 715 CB TYR A 594 5.716 -4.549 3.400 1.00 0.53 C ATOM 716 CG TYR A 594 6.590 -4.424 4.629 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.885 -3.179 5.171 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.121 -5.549 5.242 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.688 -3.061 6.288 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.923 -5.438 6.360 1.00 1.45 C ATOM 721 CZ TYR A 594 8.185 -4.193 6.891 1.00 0.92 C ATOM 722 OH TYR A 594 9.005 -4.080 7.991 1.00 1.09 O ATOM 0 H TYR A 594 4.510 -6.745 4.106 1.00 0.43 H new ATOM 0 HA TYR A 594 3.922 -3.872 4.351 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.047 -5.406 2.813 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.849 -3.665 2.777 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.480 -2.290 4.711 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.904 -6.527 4.838 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.925 -2.085 6.686 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.343 -6.322 6.816 1.00 1.45 H new ATOM 0 HH TYR A 594 9.268 -4.973 8.296 1.00 1.09 H new ATOM 732 N PHE A 595 2.772 -3.559 2.209 1.00 0.34 N ATOM 733 CA PHE A 595 1.969 -3.355 1.013 1.00 0.36 C ATOM 734 C PHE A 595 2.225 -1.952 0.493 1.00 0.34 C ATOM 735 O PHE A 595 2.676 -1.092 1.242 1.00 0.37 O ATOM 736 CB PHE A 595 0.469 -3.489 1.326 1.00 0.42 C ATOM 737 CG PHE A 595 0.070 -4.760 2.020 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.208 -5.904 1.293 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.048 -4.804 3.401 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.592 -7.069 1.929 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.429 -5.967 4.042 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.702 -7.100 3.303 1.00 0.62 C ATOM 0 H PHE A 595 2.804 -2.750 2.829 1.00 0.34 H new ATOM 0 HA PHE A 595 2.244 -4.108 0.275 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.167 -2.645 1.947 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.088 -3.414 0.392 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.124 -5.886 0.216 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.161 -3.918 3.983 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.806 -7.955 1.350 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.513 -5.989 5.118 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.002 -8.010 3.801 1.00 0.62 H new ATOM 752 N HIS A 596 1.959 -1.709 -0.785 1.00 0.35 N ATOM 753 CA HIS A 596 1.948 -0.336 -1.276 1.00 0.33 C ATOM 754 C HIS A 596 0.870 0.432 -0.526 1.00 0.31 C ATOM 755 O HIS A 596 -0.288 0.011 -0.506 1.00 0.38 O ATOM 756 CB HIS A 596 1.636 -0.279 -2.780 1.00 0.39 C ATOM 757 CG HIS A 596 2.789 -0.588 -3.687 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.648 -1.447 -4.758 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.047 -0.089 -3.683 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.822 -1.445 -5.375 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.695 -0.640 -4.761 1.00 0.59 N ATOM 0 H HIS A 596 1.753 -2.423 -1.484 1.00 0.35 H new ATOM 0 HA HIS A 596 2.934 0.100 -1.114 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.829 -0.980 -2.994 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.264 0.717 -3.019 1.00 0.39 H new ATOM 0 HD1 HIS A 596 1.815 -1.974 -5.020 1.00 0.43 H new ATOM 0 HD2 HIS A 596 4.461 0.608 -2.970 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.045 -2.021 -6.261 1.00 0.53 H new ATOM 769 N SER A 597 1.243 1.563 0.059 1.00 0.30 N ATOM 770 CA SER A 597 0.299 2.381 0.802 1.00 0.32 C ATOM 771 C SER A 597 -0.743 2.958 -0.145 1.00 0.33 C ATOM 772 O SER A 597 -1.885 3.195 0.238 1.00 0.42 O ATOM 773 CB SER A 597 1.030 3.494 1.562 1.00 0.38 C ATOM 774 OG SER A 597 1.989 4.133 0.739 1.00 1.13 O ATOM 0 H SER A 597 2.193 1.933 0.032 1.00 0.30 H new ATOM 0 HA SER A 597 -0.209 1.757 1.537 1.00 0.32 H new ATOM 0 HB2 SER A 597 0.308 4.228 1.920 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.522 3.076 2.440 1.00 0.38 H new ATOM 0 HG SER A 597 2.439 4.839 1.248 1.00 1.13 H new ATOM 780 N THR A 598 -0.328 3.161 -1.387 1.00 0.31 N ATOM 781 CA THR A 598 -1.226 3.632 -2.425 1.00 0.36 C ATOM 782 C THR A 598 -2.251 2.534 -2.771 1.00 0.38 C ATOM 783 O THR A 598 -3.391 2.816 -3.122 1.00 0.47 O ATOM 784 CB THR A 598 -0.404 4.066 -3.677 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.099 5.081 -4.407 1.00 1.40 O ATOM 786 CG2 THR A 598 -0.110 2.898 -4.605 1.00 1.33 C ATOM 0 H THR A 598 0.631 3.005 -1.699 1.00 0.31 H new ATOM 0 HA THR A 598 -1.777 4.502 -2.067 1.00 0.36 H new ATOM 0 HB THR A 598 0.545 4.456 -3.309 1.00 0.45 H new ATOM 0 HG1 THR A 598 -0.569 5.343 -5.188 1.00 1.40 H new ATOM 0 HG21 THR A 598 0.464 3.250 -5.462 1.00 1.33 H new ATOM 0 HG22 THR A 598 0.464 2.143 -4.069 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.048 2.463 -4.951 1.00 1.33 H new ATOM 794 N CYS A 599 -1.826 1.276 -2.667 1.00 0.40 N ATOM 795 CA CYS A 599 -2.664 0.118 -2.971 1.00 0.52 C ATOM 796 C CYS A 599 -3.650 -0.242 -1.855 1.00 0.59 C ATOM 797 O CYS A 599 -4.715 -0.787 -2.122 1.00 0.81 O ATOM 798 CB CYS A 599 -1.812 -1.103 -3.291 1.00 0.65 C ATOM 799 SG CYS A 599 -0.862 -0.972 -4.839 1.00 0.80 S ATOM 0 H CYS A 599 -0.883 1.030 -2.367 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.251 0.411 -3.842 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.119 -1.274 -2.467 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.460 -1.978 -3.349 1.00 0.65 H new ATOM 0 HG CYS A 599 -1.616 -1.316 -5.841 1.00 0.80 H new ATOM 804 N TYR A 600 -3.283 0.062 -0.611 1.00 0.72 N ATOM 805 CA TYR A 600 -3.951 -0.514 0.563 1.00 0.76 C ATOM 806 C TYR A 600 -5.472 -0.302 0.573 1.00 0.92 C ATOM 807 O TYR A 600 -6.222 -1.182 1.010 1.00 1.32 O ATOM 808 CB TYR A 600 -3.340 0.050 1.853 1.00 1.23 C ATOM 809 CG TYR A 600 -3.953 -0.528 3.114 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.849 0.214 3.873 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.632 -1.811 3.547 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.406 -0.302 5.029 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.187 -2.334 4.699 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.080 -1.601 5.421 1.00 1.34 C ATOM 815 OH TYR A 600 -5.625 -2.091 6.588 1.00 1.50 O ATOM 0 H TYR A 600 -2.524 0.706 -0.386 1.00 0.72 H new ATOM 0 HA TYR A 600 -3.786 -1.590 0.506 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.268 -0.148 1.855 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.464 1.133 1.861 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -5.115 1.211 3.555 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -2.938 -2.407 2.973 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -6.085 0.293 5.621 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -3.913 -3.325 5.028 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.465 -3.056 6.644 1.00 1.50 H new ATOM 825 N HIS A 601 -5.928 0.843 0.089 1.00 1.32 N ATOM 826 CA HIS A 601 -7.358 1.161 0.107 1.00 2.05 C ATOM 827 C HIS A 601 -8.191 0.144 -0.690 1.00 2.31 C ATOM 828 O HIS A 601 -9.376 -0.041 -0.422 1.00 2.87 O ATOM 829 CB HIS A 601 -7.623 2.597 -0.378 1.00 2.65 C ATOM 830 CG HIS A 601 -7.235 2.886 -1.800 1.00 3.21 C ATOM 831 ND1 HIS A 601 -7.851 3.889 -2.508 1.00 3.75 N ATOM 832 CD2 HIS A 601 -6.291 2.312 -2.582 1.00 3.78 C ATOM 833 CE1 HIS A 601 -7.272 3.904 -3.695 1.00 4.41 C ATOM 834 NE2 HIS A 601 -6.319 2.964 -3.788 1.00 4.52 N ATOM 0 H HIS A 601 -5.337 1.567 -0.320 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.680 1.094 1.146 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -8.685 2.811 -0.260 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.085 3.286 0.273 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -5.639 1.495 -2.308 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -7.533 4.587 -4.490 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -5.730 2.772 -4.598 1.00 4.52 H new ATOM 842 N GLU A 602 -7.565 -0.520 -1.663 1.00 2.11 N ATOM 843 CA GLU A 602 -8.243 -1.527 -2.482 1.00 2.52 C ATOM 844 C GLU A 602 -8.743 -2.698 -1.627 1.00 2.51 C ATOM 845 O GLU A 602 -9.834 -3.221 -1.846 1.00 3.03 O ATOM 846 CB GLU A 602 -7.266 -2.038 -3.552 1.00 2.62 C ATOM 847 CG GLU A 602 -7.686 -3.327 -4.254 1.00 2.43 C ATOM 848 CD GLU A 602 -8.771 -3.122 -5.297 1.00 3.14 C ATOM 849 OE1 GLU A 602 -9.930 -3.502 -5.035 1.00 3.38 O ATOM 850 OE2 GLU A 602 -8.480 -2.548 -6.370 1.00 3.85 O ATOM 0 H GLU A 602 -6.584 -0.378 -1.904 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.112 -1.068 -2.954 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -7.136 -1.260 -4.304 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -6.293 -2.197 -3.087 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.813 -3.772 -4.732 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -8.040 -4.039 -3.508 1.00 2.43 H new ATOM 857 N THR A 603 -7.951 -3.087 -0.634 1.00 2.11 N ATOM 858 CA THR A 603 -8.301 -4.218 0.214 1.00 2.36 C ATOM 859 C THR A 603 -9.122 -3.772 1.427 1.00 2.86 C ATOM 860 O THR A 603 -9.567 -4.602 2.227 1.00 3.30 O ATOM 861 CB THR A 603 -7.041 -4.993 0.681 1.00 2.18 C ATOM 862 OG1 THR A 603 -7.418 -6.243 1.276 1.00 2.46 O ATOM 863 CG2 THR A 603 -6.229 -4.184 1.683 1.00 2.65 C ATOM 0 H THR A 603 -7.066 -2.638 -0.398 1.00 2.11 H new ATOM 0 HA THR A 603 -8.911 -4.890 -0.390 1.00 2.36 H new ATOM 0 HB THR A 603 -6.424 -5.175 -0.199 1.00 2.18 H new ATOM 0 HG1 THR A 603 -8.228 -6.118 1.813 1.00 2.46 H new ATOM 0 HG21 THR A 603 -5.354 -4.757 1.989 1.00 2.65 H new ATOM 0 HG22 THR A 603 -5.908 -3.250 1.222 1.00 2.65 H new ATOM 0 HG23 THR A 603 -6.843 -3.965 2.557 1.00 2.65 H new