USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=21 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 140:sc= 1.22 USER MOD Set 1.2: A 567 CYS SG : rot -67:sc= 1.2 USER MOD Set 1.3: A 596 HIS : no HD1:sc= 0.456 K(o=-0.24,f=-8.7!) USER MOD Set 1.4: A 599 CYS SG : rot 148:sc= -3.12! USER MOD Set 2.1: A 563 LYS NZ :NH3+ -115:sc= 0.52 (180deg=-0.0008) USER MOD Set 2.2: A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 549 LYS NZ :NH3+ -167:sc= -0.0271 (180deg=-0.204) USER MOD Single : A 550 TYR OH : rot -17:sc= 0.19 USER MOD Single : A 560 MET CE :methyl 160:sc= -0.02 (180deg=-0.81) USER MOD Single : A 568 LYS NZ :NH3+ -163:sc= -0.0251 (180deg=-0.271) 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 -91:sc= -0.355! USER MOD Single : A 585 LYS NZ :NH3+ 167:sc=-0.00555 (180deg=-0.172) USER MOD Single : A 586 ASN : amide:sc= -0.0185 K(o=-0.018,f=-0.69) USER MOD Single : A 587 THR OG1 : rot -120:sc= -1.33 USER MOD Single : A 591 ASN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 593 LYS NZ :NH3+ 166:sc= -0.0413 (180deg=-0.306) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= -0.0111 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 :FLIP no HE2:sc= 0.137 F(o=-0.69,f=0.14) USER MOD Single : A 603 THR OG1 : rot -36:sc= 0.542 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 4.157 10.511 0.857 1.00 3.09 N ATOM 2 CA GLY A 548 5.453 10.247 0.260 1.00 3.16 C ATOM 3 C GLY A 548 6.433 9.653 1.243 1.00 2.99 C ATOM 4 O GLY A 548 7.634 9.590 0.980 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.330 9.565 -0.582 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.861 11.175 -0.139 1.00 3.16 H new ATOM 8 N LYS A 549 5.925 9.230 2.391 1.00 2.86 N ATOM 9 CA LYS A 549 6.760 8.584 3.385 1.00 2.83 C ATOM 10 C LYS A 549 7.247 7.230 2.881 1.00 2.11 C ATOM 11 O LYS A 549 6.578 6.561 2.090 1.00 1.90 O ATOM 12 CB LYS A 549 6.017 8.439 4.712 1.00 3.31 C ATOM 13 CG LYS A 549 5.738 9.772 5.381 1.00 4.11 C ATOM 14 CD LYS A 549 5.055 9.600 6.723 1.00 4.62 C ATOM 15 CE LYS A 549 4.821 10.942 7.396 1.00 5.30 C ATOM 16 NZ LYS A 549 6.099 11.621 7.754 1.00 5.90 N ATOM 0 H LYS A 549 4.944 9.323 2.654 1.00 2.86 H new ATOM 0 HA LYS A 549 7.632 9.215 3.558 1.00 2.83 H new ATOM 0 HB2 LYS A 549 5.074 7.920 4.540 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.605 7.816 5.386 1.00 3.31 H new ATOM 0 HG2 LYS A 549 6.675 10.313 5.517 1.00 4.11 H new ATOM 0 HG3 LYS A 549 5.110 10.380 4.730 1.00 4.11 H new ATOM 0 HD2 LYS A 549 4.103 9.088 6.586 1.00 4.62 H new ATOM 0 HD3 LYS A 549 5.667 8.969 7.367 1.00 4.62 H new ATOM 0 HE2 LYS A 549 4.244 11.585 6.731 1.00 5.30 H new ATOM 0 HE3 LYS A 549 4.224 10.796 8.296 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 5.902 12.414 8.398 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 6.733 10.943 8.223 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 6.555 11.981 6.891 1.00 5.90 H new ATOM 30 N TYR A 550 8.423 6.849 3.336 1.00 1.94 N ATOM 31 CA TYR A 550 9.095 5.662 2.854 1.00 1.39 C ATOM 32 C TYR A 550 9.430 4.721 4.004 1.00 1.35 C ATOM 33 O TYR A 550 9.470 5.132 5.166 1.00 1.69 O ATOM 34 CB TYR A 550 10.385 6.055 2.129 1.00 1.47 C ATOM 35 CG TYR A 550 11.473 6.563 3.063 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.630 5.817 3.285 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.329 7.767 3.742 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.607 6.260 4.160 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.302 8.216 4.610 1.00 2.61 C ATOM 40 CZ TYR A 550 13.434 7.461 4.819 1.00 2.43 C ATOM 41 OH TYR A 550 14.386 7.912 5.700 1.00 2.79 O ATOM 0 H TYR A 550 8.941 7.357 4.053 1.00 1.94 H new ATOM 0 HA TYR A 550 8.425 5.147 2.165 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.762 5.192 1.580 1.00 1.47 H new ATOM 0 HB3 TYR A 550 10.159 6.827 1.393 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.766 4.879 2.766 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.440 8.361 3.587 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.497 5.671 4.326 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.176 9.157 5.124 1.00 2.61 H new ATOM 0 HH TYR A 550 14.973 7.170 5.955 1.00 2.79 H new ATOM 51 N VAL A 551 9.664 3.467 3.668 1.00 1.06 N ATOM 52 CA VAL A 551 10.146 2.484 4.623 1.00 1.12 C ATOM 53 C VAL A 551 11.497 1.968 4.152 1.00 0.95 C ATOM 54 O VAL A 551 11.678 1.672 2.972 1.00 0.76 O ATOM 55 CB VAL A 551 9.164 1.296 4.779 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.733 0.237 5.710 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.819 1.772 5.299 1.00 1.44 C ATOM 0 H VAL A 551 9.526 3.100 2.726 1.00 1.06 H new ATOM 0 HA VAL A 551 10.233 2.967 5.596 1.00 1.12 H new ATOM 0 HB VAL A 551 9.023 0.853 3.793 1.00 1.29 H new ATOM 0 HG11 VAL A 551 9.024 -0.586 5.802 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.673 -0.138 5.304 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.911 0.674 6.693 1.00 1.52 H new ATOM 0 HG21 VAL A 551 7.146 0.921 5.400 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.952 2.247 6.271 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.392 2.491 4.599 1.00 1.44 H new ATOM 67 N VAL A 552 12.451 1.910 5.065 1.00 1.09 N ATOM 68 CA VAL A 552 13.794 1.456 4.742 1.00 1.03 C ATOM 69 C VAL A 552 13.768 -0.010 4.342 1.00 1.04 C ATOM 70 O VAL A 552 13.152 -0.832 5.025 1.00 1.24 O ATOM 71 CB VAL A 552 14.756 1.643 5.937 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.179 1.236 5.568 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.718 3.082 6.440 1.00 1.38 C ATOM 0 H VAL A 552 12.320 2.173 6.042 1.00 1.09 H new ATOM 0 HA VAL A 552 14.156 2.060 3.910 1.00 1.03 H new ATOM 0 HB VAL A 552 14.420 0.990 6.742 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.833 1.379 6.428 1.00 1.21 H new ATOM 0 HG12 VAL A 552 16.192 0.187 5.272 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.530 1.851 4.740 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.402 3.192 7.281 1.00 1.38 H new ATOM 0 HG22 VAL A 552 15.018 3.756 5.638 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.706 3.329 6.761 1.00 1.38 H new ATOM 83 N VAL A 553 14.419 -0.327 3.226 1.00 0.91 N ATOM 84 CA VAL A 553 14.464 -1.695 2.731 1.00 1.01 C ATOM 85 C VAL A 553 15.191 -2.586 3.730 1.00 1.28 C ATOM 86 O VAL A 553 16.349 -2.341 4.071 1.00 1.38 O ATOM 87 CB VAL A 553 15.163 -1.791 1.359 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.056 -3.199 0.792 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.583 -0.778 0.387 1.00 0.77 C ATOM 0 H VAL A 553 14.922 0.347 2.649 1.00 0.91 H new ATOM 0 HA VAL A 553 13.434 -2.030 2.609 1.00 1.01 H new ATOM 0 HB VAL A 553 16.219 -1.562 1.503 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.556 -3.241 -0.175 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.529 -3.904 1.476 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.006 -3.463 0.669 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.091 -0.864 -0.574 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.518 -0.970 0.253 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.723 0.228 0.783 1.00 0.77 H new ATOM 99 N PRO A 554 14.497 -3.619 4.220 1.00 1.48 N ATOM 100 CA PRO A 554 15.035 -4.533 5.231 1.00 1.79 C ATOM 101 C PRO A 554 16.337 -5.203 4.798 1.00 1.89 C ATOM 102 O PRO A 554 16.464 -5.678 3.669 1.00 1.85 O ATOM 103 CB PRO A 554 13.932 -5.586 5.384 1.00 1.98 C ATOM 104 CG PRO A 554 12.686 -4.920 4.909 1.00 1.83 C ATOM 105 CD PRO A 554 13.112 -3.950 3.842 1.00 1.49 C ATOM 0 HA PRO A 554 15.282 -4.004 6.152 1.00 1.79 H new ATOM 0 HB2 PRO A 554 14.152 -6.475 4.794 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.836 -5.907 6.421 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.981 -5.650 4.513 1.00 1.83 H new ATOM 0 HG3 PRO A 554 12.184 -4.404 5.727 1.00 1.83 H new ATOM 0 HD2 PRO A 554 13.062 -4.396 2.849 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.477 -3.065 3.826 1.00 1.49 H new ATOM 182 N MET A 560 15.200 -8.671 -0.606 1.00 1.49 N ATOM 183 CA MET A 560 14.922 -7.274 -0.260 1.00 1.29 C ATOM 184 C MET A 560 13.749 -6.738 -1.080 1.00 1.12 C ATOM 185 O MET A 560 13.762 -5.595 -1.540 1.00 1.23 O ATOM 186 CB MET A 560 16.171 -6.414 -0.507 1.00 1.34 C ATOM 187 CG MET A 560 17.419 -6.922 0.210 1.00 1.59 C ATOM 188 SD MET A 560 18.888 -5.941 -0.152 1.00 2.25 S ATOM 189 CE MET A 560 18.470 -4.398 0.655 1.00 2.61 C ATOM 0 HA MET A 560 14.656 -7.226 0.796 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.369 -6.376 -1.578 1.00 1.34 H new ATOM 0 HB3 MET A 560 15.968 -5.393 -0.184 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.241 -6.916 1.285 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.600 -7.958 -0.078 1.00 1.59 H new ATOM 0 HE1 MET A 560 19.379 -3.824 0.835 1.00 2.61 H new ATOM 0 HE2 MET A 560 17.798 -3.824 0.017 1.00 2.61 H new ATOM 0 HE3 MET A 560 17.978 -4.606 1.605 1.00 2.61 H new ATOM 199 N ALA A 561 12.744 -7.576 -1.266 1.00 0.94 N ATOM 200 CA ALA A 561 11.584 -7.231 -2.060 1.00 0.77 C ATOM 201 C ALA A 561 10.341 -7.886 -1.473 1.00 0.73 C ATOM 202 O ALA A 561 10.448 -8.818 -0.678 1.00 0.95 O ATOM 203 CB ALA A 561 11.797 -7.680 -3.498 1.00 0.94 C ATOM 0 H ALA A 561 12.712 -8.515 -0.869 1.00 0.94 H new ATOM 0 HA ALA A 561 11.444 -6.150 -2.048 1.00 0.77 H new ATOM 0 HB1 ALA A 561 10.922 -7.419 -4.094 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.677 -7.183 -3.908 1.00 0.94 H new ATOM 0 HB3 ALA A 561 11.945 -8.760 -3.524 1.00 0.94 H new ATOM 209 N PHE A 562 9.169 -7.400 -1.842 1.00 0.55 N ATOM 210 CA PHE A 562 7.938 -8.063 -1.443 1.00 0.57 C ATOM 211 C PHE A 562 6.957 -8.084 -2.606 1.00 0.47 C ATOM 212 O PHE A 562 6.922 -7.168 -3.423 1.00 0.43 O ATOM 213 CB PHE A 562 7.309 -7.404 -0.200 1.00 0.65 C ATOM 214 CG PHE A 562 6.663 -6.064 -0.433 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.309 -5.981 -0.717 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.395 -4.890 -0.339 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.697 -4.759 -0.906 1.00 0.84 C ATOM 218 CE2 PHE A 562 6.788 -3.664 -0.531 1.00 0.90 C ATOM 219 CZ PHE A 562 5.436 -3.599 -0.814 1.00 0.63 C ATOM 0 H PHE A 562 9.043 -6.561 -2.409 1.00 0.55 H new ATOM 0 HA PHE A 562 8.181 -9.090 -1.169 1.00 0.57 H new ATOM 0 HB2 PHE A 562 6.560 -8.082 0.210 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.083 -7.288 0.559 1.00 0.65 H new ATOM 0 HD1 PHE A 562 4.724 -6.886 -0.791 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.450 -4.935 -0.113 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.641 -4.711 -1.126 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.369 -2.757 -0.460 1.00 0.90 H new ATOM 0 HZ PHE A 562 4.960 -2.641 -0.963 1.00 0.63 H new ATOM 229 N LYS A 563 6.179 -9.142 -2.689 1.00 0.54 N ATOM 230 CA LYS A 563 5.221 -9.300 -3.768 1.00 0.52 C ATOM 231 C LYS A 563 3.893 -8.658 -3.386 1.00 0.45 C ATOM 232 O LYS A 563 3.201 -9.152 -2.497 1.00 0.54 O ATOM 233 CB LYS A 563 5.013 -10.789 -4.055 1.00 0.71 C ATOM 234 CG LYS A 563 4.041 -11.085 -5.189 1.00 0.80 C ATOM 235 CD LYS A 563 4.674 -10.898 -6.557 1.00 1.01 C ATOM 236 CE LYS A 563 3.695 -11.262 -7.659 1.00 1.60 C ATOM 237 NZ LYS A 563 4.321 -11.215 -9.005 1.00 2.18 N ATOM 0 H LYS A 563 6.190 -9.911 -2.019 1.00 0.54 H new ATOM 0 HA LYS A 563 5.606 -8.809 -4.662 1.00 0.52 H new ATOM 0 HB2 LYS A 563 5.977 -11.238 -4.294 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.651 -11.274 -3.148 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.679 -12.109 -5.096 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.173 -10.431 -5.100 1.00 0.80 H new ATOM 0 HD2 LYS A 563 4.994 -9.863 -6.676 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.566 -11.519 -6.638 1.00 1.01 H new ATOM 0 HE2 LYS A 563 3.302 -12.263 -7.478 1.00 1.60 H new ATOM 0 HE3 LYS A 563 2.848 -10.577 -7.630 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 3.877 -10.462 -9.568 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.338 -11.021 -8.908 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 4.187 -12.129 -9.482 1.00 2.18 H new ATOM 251 N CYS A 564 3.535 -7.560 -4.051 1.00 0.35 N ATOM 252 CA CYS A 564 2.272 -6.892 -3.759 1.00 0.33 C ATOM 253 C CYS A 564 1.118 -7.780 -4.215 1.00 0.33 C ATOM 254 O CYS A 564 0.916 -7.968 -5.412 1.00 0.36 O ATOM 255 CB CYS A 564 2.223 -5.525 -4.465 1.00 0.34 C ATOM 256 SG CYS A 564 0.755 -4.515 -4.103 1.00 0.41 S ATOM 0 H CYS A 564 4.093 -7.121 -4.784 1.00 0.35 H new ATOM 0 HA CYS A 564 2.185 -6.722 -2.686 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.111 -4.958 -4.186 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.275 -5.689 -5.541 1.00 0.34 H new ATOM 0 HG CYS A 564 1.106 -3.270 -3.974 1.00 0.41 H new ATOM 261 N PRO A 565 0.329 -8.315 -3.267 1.00 0.35 N ATOM 262 CA PRO A 565 -0.751 -9.265 -3.566 1.00 0.39 C ATOM 263 C PRO A 565 -1.924 -8.586 -4.254 1.00 0.41 C ATOM 264 O PRO A 565 -2.763 -9.232 -4.882 1.00 0.49 O ATOM 265 CB PRO A 565 -1.171 -9.787 -2.180 1.00 0.44 C ATOM 266 CG PRO A 565 -0.095 -9.342 -1.247 1.00 0.63 C ATOM 267 CD PRO A 565 0.429 -8.062 -1.824 1.00 0.39 C ATOM 0 HA PRO A 565 -0.428 -10.053 -4.246 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.139 -9.383 -1.885 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -1.266 -10.873 -2.181 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -0.486 -9.188 -0.241 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.694 -10.091 -1.171 1.00 0.63 H new ATOM 0 HD2 PRO A 565 -0.167 -7.202 -1.518 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.455 -7.865 -1.514 1.00 0.39 H new ATOM 275 N ILE A 566 -1.959 -7.269 -4.140 1.00 0.42 N ATOM 276 CA ILE A 566 -3.062 -6.484 -4.661 1.00 0.49 C ATOM 277 C ILE A 566 -2.918 -6.267 -6.164 1.00 0.45 C ATOM 278 O ILE A 566 -3.832 -6.557 -6.937 1.00 0.56 O ATOM 279 CB ILE A 566 -3.138 -5.123 -3.945 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.147 -5.336 -2.431 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.382 -4.359 -4.388 1.00 0.68 C ATOM 282 CD1 ILE A 566 -2.908 -4.074 -1.635 1.00 0.94 C ATOM 0 H ILE A 566 -1.229 -6.719 -3.687 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.982 -7.038 -4.477 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.263 -4.531 -4.211 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.107 -5.762 -2.139 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.382 -6.068 -2.172 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.422 -3.399 -3.873 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.342 -4.192 -5.464 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.272 -4.939 -4.143 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -2.929 -4.306 -0.570 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -1.935 -3.658 -1.897 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -3.687 -3.347 -1.863 1.00 0.94 H new ATOM 294 N CYS A 567 -1.754 -5.783 -6.581 1.00 0.40 N ATOM 295 CA CYS A 567 -1.524 -5.464 -7.987 1.00 0.43 C ATOM 296 C CYS A 567 -0.636 -6.514 -8.655 1.00 0.38 C ATOM 297 O CYS A 567 -0.355 -6.427 -9.847 1.00 0.45 O ATOM 298 CB CYS A 567 -0.909 -4.065 -8.127 1.00 0.59 C ATOM 299 SG CYS A 567 0.721 -3.885 -7.322 1.00 0.70 S ATOM 0 H CYS A 567 -0.957 -5.603 -5.970 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.488 -5.471 -8.496 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -0.808 -3.828 -9.186 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -1.596 -3.333 -7.701 1.00 0.59 H new ATOM 0 HG CYS A 567 0.580 -3.969 -6.032 1.00 0.70 H new ATOM 304 N LYS A 568 -0.199 -7.500 -7.863 1.00 0.37 N ATOM 305 CA LYS A 568 0.563 -8.651 -8.361 1.00 0.44 C ATOM 306 C LYS A 568 1.933 -8.256 -8.912 1.00 0.49 C ATOM 307 O LYS A 568 2.522 -8.989 -9.704 1.00 0.62 O ATOM 308 CB LYS A 568 -0.237 -9.407 -9.426 1.00 0.55 C ATOM 309 CG LYS A 568 -1.453 -10.136 -8.874 1.00 1.14 C ATOM 310 CD LYS A 568 -2.271 -10.780 -9.983 1.00 1.37 C ATOM 311 CE LYS A 568 -2.990 -9.743 -10.833 1.00 2.17 C ATOM 312 NZ LYS A 568 -4.019 -9.011 -10.049 1.00 2.71 N ATOM 0 H LYS A 568 -0.364 -7.522 -6.857 1.00 0.37 H new ATOM 0 HA LYS A 568 0.736 -9.306 -7.507 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.563 -8.702 -10.191 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.417 -10.129 -9.915 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.130 -10.901 -8.168 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -2.078 -9.435 -8.320 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -1.616 -11.378 -10.617 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -3.001 -11.461 -9.547 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.265 -9.035 -11.234 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -3.461 -10.233 -11.685 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.675 -8.532 -10.699 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -4.548 -9.683 -9.457 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.556 -8.305 -9.442 1.00 2.71 H new ATOM 326 N GLU A 569 2.449 -7.112 -8.481 1.00 0.48 N ATOM 327 CA GLU A 569 3.778 -6.681 -8.900 1.00 0.61 C ATOM 328 C GLU A 569 4.779 -6.855 -7.762 1.00 0.54 C ATOM 329 O GLU A 569 4.490 -6.514 -6.613 1.00 0.52 O ATOM 330 CB GLU A 569 3.753 -5.219 -9.370 1.00 0.83 C ATOM 331 CG GLU A 569 3.019 -5.012 -10.690 1.00 1.39 C ATOM 332 CD GLU A 569 3.721 -5.673 -11.863 1.00 2.55 C ATOM 333 OE1 GLU A 569 3.422 -6.846 -12.160 1.00 3.15 O ATOM 334 OE2 GLU A 569 4.578 -5.014 -12.495 1.00 3.34 O ATOM 0 H GLU A 569 1.973 -6.470 -7.847 1.00 0.48 H new ATOM 0 HA GLU A 569 4.090 -7.305 -9.737 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.280 -4.608 -8.602 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.778 -4.863 -9.475 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.008 -5.411 -10.605 1.00 1.39 H new ATOM 0 HG3 GLU A 569 2.924 -3.944 -10.884 1.00 1.39 H new ATOM 341 N THR A 570 5.946 -7.395 -8.084 1.00 0.68 N ATOM 342 CA THR A 570 7.009 -7.558 -7.109 1.00 0.68 C ATOM 343 C THR A 570 7.667 -6.206 -6.841 1.00 0.66 C ATOM 344 O THR A 570 8.091 -5.521 -7.777 1.00 0.82 O ATOM 345 CB THR A 570 8.076 -8.553 -7.610 1.00 0.89 C ATOM 346 OG1 THR A 570 7.455 -9.801 -7.955 1.00 1.01 O ATOM 347 CG2 THR A 570 9.143 -8.788 -6.549 1.00 0.95 C ATOM 0 H THR A 570 6.179 -7.729 -9.019 1.00 0.68 H new ATOM 0 HA THR A 570 6.573 -7.952 -6.191 1.00 0.68 H new ATOM 0 HB THR A 570 8.554 -8.126 -8.492 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.137 -10.428 -8.274 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.883 -9.493 -6.927 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.631 -7.844 -6.309 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.679 -9.196 -5.651 1.00 0.95 H new ATOM 355 N VAL A 571 7.733 -5.822 -5.578 1.00 0.55 N ATOM 356 CA VAL A 571 8.256 -4.522 -5.199 1.00 0.60 C ATOM 357 C VAL A 571 9.687 -4.636 -4.713 1.00 0.70 C ATOM 358 O VAL A 571 9.953 -5.256 -3.689 1.00 0.72 O ATOM 359 CB VAL A 571 7.403 -3.901 -4.080 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.784 -2.446 -3.845 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.928 -4.046 -4.405 1.00 0.63 C ATOM 0 H VAL A 571 7.428 -6.397 -4.793 1.00 0.55 H new ATOM 0 HA VAL A 571 8.223 -3.885 -6.083 1.00 0.60 H new ATOM 0 HB VAL A 571 7.600 -4.439 -3.153 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.165 -2.032 -3.049 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.834 -2.387 -3.557 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.626 -1.876 -4.761 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.334 -3.603 -3.606 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.711 -3.537 -5.344 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.678 -5.103 -4.499 1.00 0.63 H new ATOM 371 N THR A 572 10.593 -4.027 -5.455 1.00 0.95 N ATOM 372 CA THR A 572 11.990 -3.949 -5.075 1.00 1.07 C ATOM 373 C THR A 572 12.294 -2.540 -4.591 1.00 1.19 C ATOM 374 O THR A 572 11.535 -1.612 -4.872 1.00 1.59 O ATOM 375 CB THR A 572 12.921 -4.308 -6.252 1.00 1.52 C ATOM 376 OG1 THR A 572 12.552 -3.559 -7.421 1.00 1.89 O ATOM 377 CG2 THR A 572 12.870 -5.798 -6.564 1.00 1.74 C ATOM 0 H THR A 572 10.379 -3.571 -6.342 1.00 0.95 H new ATOM 0 HA THR A 572 12.171 -4.671 -4.278 1.00 1.07 H new ATOM 0 HB THR A 572 13.940 -4.052 -5.960 1.00 1.52 H new ATOM 0 HG1 THR A 572 13.150 -3.793 -8.162 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.537 -6.018 -7.398 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.186 -6.364 -5.688 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.851 -6.079 -6.830 1.00 1.74 H new ATOM 385 N GLY A 573 13.387 -2.360 -3.868 1.00 1.22 N ATOM 386 CA GLY A 573 13.692 -1.045 -3.377 1.00 1.36 C ATOM 387 C GLY A 573 15.090 -0.628 -3.738 1.00 1.72 C ATOM 388 O GLY A 573 15.971 -1.465 -3.930 1.00 2.20 O ATOM 0 H GLY A 573 14.055 -3.090 -3.618 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.981 -0.329 -3.788 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.574 -1.025 -2.294 1.00 1.36 H new ATOM 392 N VAL A 574 15.291 0.671 -3.824 1.00 1.77 N ATOM 393 CA VAL A 574 16.528 1.209 -4.345 1.00 2.23 C ATOM 394 C VAL A 574 17.309 1.884 -3.236 1.00 2.02 C ATOM 395 O VAL A 574 16.729 2.451 -2.308 1.00 1.69 O ATOM 396 CB VAL A 574 16.259 2.226 -5.481 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.558 2.726 -6.098 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.359 1.613 -6.545 1.00 2.97 C ATOM 0 H VAL A 574 14.610 1.375 -3.538 1.00 1.77 H new ATOM 0 HA VAL A 574 17.110 0.382 -4.751 1.00 2.23 H new ATOM 0 HB VAL A 574 15.747 3.085 -5.046 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.333 3.438 -6.892 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.160 3.215 -5.332 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.112 1.884 -6.512 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.181 2.342 -7.335 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.842 0.732 -6.967 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.408 1.325 -6.096 1.00 2.97 H new ATOM 408 N TYR A 575 18.619 1.780 -3.314 1.00 2.33 N ATOM 409 CA TYR A 575 19.479 2.478 -2.396 1.00 2.23 C ATOM 410 C TYR A 575 19.549 3.939 -2.800 1.00 2.39 C ATOM 411 O TYR A 575 20.012 4.267 -3.894 1.00 2.82 O ATOM 412 CB TYR A 575 20.872 1.850 -2.400 1.00 2.60 C ATOM 413 CG TYR A 575 21.802 2.440 -1.377 1.00 2.58 C ATOM 414 CD1 TYR A 575 21.475 2.423 -0.030 1.00 2.96 C ATOM 415 CD2 TYR A 575 23.011 3.000 -1.757 1.00 2.65 C ATOM 416 CE1 TYR A 575 22.331 2.953 0.912 1.00 3.02 C ATOM 417 CE2 TYR A 575 23.870 3.534 -0.824 1.00 2.73 C ATOM 418 CZ TYR A 575 23.526 3.508 0.509 1.00 2.73 C ATOM 419 OH TYR A 575 24.386 4.036 1.445 1.00 2.89 O ATOM 0 H TYR A 575 19.108 1.215 -4.008 1.00 2.33 H new ATOM 0 HA TYR A 575 19.078 2.404 -1.385 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.779 0.779 -2.219 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.312 1.969 -3.390 1.00 2.60 H new ATOM 0 HD1 TYR A 575 20.538 1.989 0.286 1.00 2.96 H new ATOM 0 HD2 TYR A 575 23.283 3.018 -2.802 1.00 2.65 H new ATOM 0 HE1 TYR A 575 22.067 2.933 1.959 1.00 3.02 H new ATOM 0 HE2 TYR A 575 24.808 3.971 -1.135 1.00 2.73 H new ATOM 0 HH TYR A 575 25.183 4.386 0.996 1.00 2.89 H new ATOM 429 N ASP A 576 19.106 4.812 -1.917 1.00 2.18 N ATOM 430 CA ASP A 576 19.083 6.228 -2.210 1.00 2.47 C ATOM 431 C ASP A 576 20.401 6.827 -1.780 1.00 2.58 C ATOM 432 O ASP A 576 20.608 7.116 -0.608 1.00 2.48 O ATOM 433 CB ASP A 576 17.921 6.912 -1.487 1.00 2.55 C ATOM 434 CG ASP A 576 17.801 8.380 -1.841 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.441 9.212 -1.169 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.072 8.707 -2.801 1.00 3.31 O ATOM 0 H ASP A 576 18.757 4.564 -0.991 1.00 2.18 H new ATOM 0 HA ASP A 576 18.939 6.379 -3.280 1.00 2.47 H new ATOM 0 HB2 ASP A 576 16.991 6.403 -1.739 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.057 6.811 -0.410 1.00 2.55 H new ATOM 441 N GLU A 577 21.303 6.968 -2.738 1.00 3.04 N ATOM 442 CA GLU A 577 22.659 7.433 -2.472 1.00 3.38 C ATOM 443 C GLU A 577 22.676 8.860 -1.935 1.00 3.38 C ATOM 444 O GLU A 577 23.630 9.269 -1.281 1.00 3.60 O ATOM 445 CB GLU A 577 23.505 7.330 -3.740 1.00 4.06 C ATOM 446 CG GLU A 577 23.726 5.898 -4.205 1.00 4.31 C ATOM 447 CD GLU A 577 24.488 5.820 -5.507 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.982 5.182 -6.457 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.595 6.395 -5.586 1.00 5.47 O ATOM 0 H GLU A 577 21.119 6.764 -3.720 1.00 3.04 H new ATOM 0 HA GLU A 577 23.085 6.791 -1.701 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.020 7.892 -4.538 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.472 7.799 -3.561 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.271 5.351 -3.436 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.761 5.405 -4.323 1.00 4.31 H new ATOM 456 N GLU A 578 21.620 9.602 -2.218 1.00 3.37 N ATOM 457 CA GLU A 578 21.517 10.981 -1.770 1.00 3.52 C ATOM 458 C GLU A 578 21.419 11.044 -0.247 1.00 3.20 C ATOM 459 O GLU A 578 22.069 11.870 0.393 1.00 3.42 O ATOM 460 CB GLU A 578 20.297 11.655 -2.406 1.00 3.97 C ATOM 461 CG GLU A 578 20.196 11.448 -3.911 1.00 4.38 C ATOM 462 CD GLU A 578 21.474 11.811 -4.634 1.00 4.75 C ATOM 463 OE1 GLU A 578 22.168 10.896 -5.125 1.00 5.11 O ATOM 464 OE2 GLU A 578 21.799 13.012 -4.711 1.00 5.00 O ATOM 0 H GLU A 578 20.819 9.272 -2.757 1.00 3.37 H new ATOM 0 HA GLU A 578 22.416 11.513 -2.082 1.00 3.52 H new ATOM 0 HB2 GLU A 578 19.393 11.269 -1.934 1.00 3.97 H new ATOM 0 HB3 GLU A 578 20.334 12.724 -2.197 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.951 10.406 -4.115 1.00 4.38 H new ATOM 0 HG3 GLU A 578 19.377 12.051 -4.303 1.00 4.38 H new ATOM 471 N SER A 579 20.609 10.162 0.321 1.00 2.95 N ATOM 472 CA SER A 579 20.412 10.113 1.763 1.00 2.96 C ATOM 473 C SER A 579 21.233 8.996 2.408 1.00 2.69 C ATOM 474 O SER A 579 21.522 9.028 3.604 1.00 3.05 O ATOM 475 CB SER A 579 18.928 9.939 2.066 1.00 3.28 C ATOM 476 OG SER A 579 18.422 8.768 1.444 1.00 3.06 O ATOM 0 H SER A 579 20.074 9.466 -0.199 1.00 2.95 H new ATOM 0 HA SER A 579 20.761 11.053 2.191 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.777 9.878 3.144 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.376 10.811 1.715 1.00 3.28 H new ATOM 0 HG SER A 579 18.083 8.992 0.552 1.00 3.06 H new ATOM 482 N GLY A 580 21.640 8.032 1.592 1.00 2.44 N ATOM 483 CA GLY A 580 22.441 6.918 2.070 1.00 2.53 C ATOM 484 C GLY A 580 21.616 5.830 2.746 1.00 2.23 C ATOM 485 O GLY A 580 22.102 5.146 3.644 1.00 2.60 O ATOM 0 H GLY A 580 21.427 8.001 0.595 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.985 6.484 1.231 1.00 2.53 H new ATOM 0 HA3 GLY A 580 23.185 7.290 2.774 1.00 2.53 H new ATOM 489 N GLU A 581 20.373 5.658 2.318 1.00 1.75 N ATOM 490 CA GLU A 581 19.509 4.641 2.900 1.00 1.60 C ATOM 491 C GLU A 581 18.699 3.939 1.817 1.00 1.23 C ATOM 492 O GLU A 581 18.508 4.476 0.727 1.00 1.22 O ATOM 493 CB GLU A 581 18.584 5.286 3.929 1.00 1.80 C ATOM 494 CG GLU A 581 17.753 6.424 3.363 1.00 2.30 C ATOM 495 CD GLU A 581 17.072 7.233 4.443 1.00 2.67 C ATOM 496 OE1 GLU A 581 16.611 8.353 4.148 1.00 3.19 O ATOM 497 OE2 GLU A 581 17.001 6.763 5.597 1.00 2.99 O ATOM 0 H GLU A 581 19.942 6.206 1.574 1.00 1.75 H new ATOM 0 HA GLU A 581 20.126 3.892 3.395 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.917 4.525 4.334 1.00 1.80 H new ATOM 0 HB3 GLU A 581 19.182 5.661 4.760 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.393 7.079 2.772 1.00 2.30 H new ATOM 0 HG3 GLU A 581 17.000 6.019 2.687 1.00 2.30 H new ATOM 504 N TRP A 582 18.260 2.722 2.108 1.00 1.16 N ATOM 505 CA TRP A 582 17.408 1.979 1.191 1.00 0.93 C ATOM 506 C TRP A 582 15.972 2.431 1.356 1.00 0.75 C ATOM 507 O TRP A 582 15.487 2.543 2.479 1.00 0.89 O ATOM 508 CB TRP A 582 17.496 0.482 1.464 1.00 1.06 C ATOM 509 CG TRP A 582 18.841 -0.116 1.195 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.897 -0.200 2.056 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.265 -0.726 -0.026 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.955 -0.823 1.442 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.592 -1.158 0.162 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.648 -0.946 -1.259 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.314 -1.796 -0.844 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.363 -1.582 -2.253 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.684 -2.003 -2.042 1.00 2.30 C ATOM 0 H TRP A 582 18.480 2.228 2.973 1.00 1.16 H new ATOM 0 HA TRP A 582 17.746 2.171 0.173 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.232 0.299 2.505 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.754 -0.031 0.852 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.900 0.169 3.071 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.863 -1.007 1.868 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.631 -0.625 -1.431 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.333 -2.116 -0.685 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.897 -1.759 -3.211 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.215 -2.500 -2.840 1.00 2.30 H new ATOM 528 N VAL A 583 15.286 2.670 0.255 1.00 0.62 N ATOM 529 CA VAL A 583 13.948 3.238 0.329 1.00 0.59 C ATOM 530 C VAL A 583 12.873 2.381 -0.353 1.00 0.48 C ATOM 531 O VAL A 583 13.060 1.863 -1.457 1.00 0.59 O ATOM 532 CB VAL A 583 13.916 4.650 -0.295 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.860 5.598 0.435 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.255 4.586 -1.776 1.00 0.98 C ATOM 0 H VAL A 583 15.624 2.484 -0.689 1.00 0.62 H new ATOM 0 HA VAL A 583 13.714 3.278 1.393 1.00 0.59 H new ATOM 0 HB VAL A 583 12.905 5.042 -0.189 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.815 6.584 -0.028 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.562 5.674 1.481 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.879 5.215 0.375 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.228 5.590 -2.199 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.253 4.166 -1.903 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.528 3.956 -2.289 1.00 0.98 H new ATOM 544 N TRP A 584 11.764 2.212 0.352 1.00 0.50 N ATOM 545 CA TRP A 584 10.506 1.776 -0.239 1.00 0.57 C ATOM 546 C TRP A 584 9.510 2.927 -0.124 1.00 0.52 C ATOM 547 O TRP A 584 8.998 3.193 0.963 1.00 0.64 O ATOM 548 CB TRP A 584 9.942 0.552 0.495 1.00 0.78 C ATOM 549 CG TRP A 584 10.615 -0.752 0.177 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.541 -0.990 -0.789 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.386 -2.013 0.826 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.907 -2.314 -0.784 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.212 -2.965 0.198 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.567 -2.427 1.878 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.238 -4.306 0.585 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.591 -3.759 2.263 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.421 -4.686 1.618 1.00 2.14 C ATOM 0 H TRP A 584 11.711 2.375 1.358 1.00 0.50 H new ATOM 0 HA TRP A 584 10.676 1.499 -1.279 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.014 0.727 1.568 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.882 0.463 0.257 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.933 -0.244 -1.464 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.587 -2.743 -1.411 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.925 -1.721 2.384 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.879 -5.019 0.088 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 8.959 -4.088 3.074 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.417 -5.717 1.940 1.00 2.14 H new ATOM 568 N LYS A 585 9.255 3.630 -1.222 1.00 0.51 N ATOM 569 CA LYS A 585 8.385 4.800 -1.174 1.00 0.51 C ATOM 570 C LYS A 585 6.921 4.386 -1.216 1.00 0.45 C ATOM 571 O LYS A 585 6.551 3.440 -1.917 1.00 0.57 O ATOM 572 CB LYS A 585 8.684 5.772 -2.324 1.00 0.73 C ATOM 573 CG LYS A 585 10.138 6.218 -2.410 1.00 1.56 C ATOM 574 CD LYS A 585 10.524 7.120 -1.247 1.00 2.54 C ATOM 575 CE LYS A 585 11.959 7.615 -1.375 1.00 3.48 C ATOM 576 NZ LYS A 585 12.151 8.494 -2.560 1.00 3.95 N ATOM 0 H LYS A 585 9.632 3.415 -2.145 1.00 0.51 H new ATOM 0 HA LYS A 585 8.584 5.313 -0.233 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.406 5.298 -3.265 1.00 0.73 H new ATOM 0 HB3 LYS A 585 8.052 6.653 -2.212 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.786 5.342 -2.421 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.301 6.747 -3.349 1.00 1.56 H new ATOM 0 HD2 LYS A 585 9.846 7.973 -1.206 1.00 2.54 H new ATOM 0 HD3 LYS A 585 10.408 6.576 -0.310 1.00 2.54 H new ATOM 0 HE2 LYS A 585 12.234 8.161 -0.473 1.00 3.48 H new ATOM 0 HE3 LYS A 585 12.631 6.760 -1.448 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 13.068 8.979 -2.488 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 12.131 7.918 -3.426 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 11.388 9.200 -2.596 1.00 3.95 H new ATOM 590 N ASN A 586 6.101 5.112 -0.460 1.00 0.48 N ATOM 591 CA ASN A 586 4.672 4.831 -0.353 1.00 0.51 C ATOM 592 C ASN A 586 4.460 3.394 0.082 1.00 0.39 C ATOM 593 O ASN A 586 3.699 2.653 -0.537 1.00 0.46 O ATOM 594 CB ASN A 586 3.924 5.085 -1.675 1.00 0.68 C ATOM 595 CG ASN A 586 4.258 6.422 -2.309 1.00 0.92 C ATOM 596 OD1 ASN A 586 4.539 7.403 -1.623 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.220 6.467 -3.630 1.00 1.29 N ATOM 0 H ASN A 586 6.408 5.911 0.095 1.00 0.48 H new ATOM 0 HA ASN A 586 4.264 5.513 0.392 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.164 4.288 -2.378 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.851 5.036 -1.492 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.428 7.339 -4.117 1.00 1.29 H new ATOM 0 HD22 ASN A 586 3.982 5.630 -4.162 1.00 1.29 H new ATOM 604 N THR A 587 5.148 3.004 1.137 1.00 0.33 N ATOM 605 CA THR A 587 5.051 1.654 1.653 1.00 0.32 C ATOM 606 C THR A 587 4.671 1.687 3.131 1.00 0.30 C ATOM 607 O THR A 587 5.118 2.560 3.872 1.00 0.40 O ATOM 608 CB THR A 587 6.380 0.898 1.460 1.00 0.48 C ATOM 609 OG1 THR A 587 6.766 0.949 0.081 1.00 0.65 O ATOM 610 CG2 THR A 587 6.265 -0.555 1.902 1.00 0.56 C ATOM 0 H THR A 587 5.785 3.608 1.656 1.00 0.33 H new ATOM 0 HA THR A 587 4.275 1.126 1.098 1.00 0.32 H new ATOM 0 HB THR A 587 7.136 1.382 2.079 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.830 0.038 -0.275 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.220 -1.058 1.752 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.996 -0.594 2.958 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.496 -1.055 1.313 1.00 0.56 H new ATOM 618 N ILE A 588 3.829 0.758 3.541 1.00 0.29 N ATOM 619 CA ILE A 588 3.364 0.689 4.915 1.00 0.30 C ATOM 620 C ILE A 588 3.287 -0.767 5.363 1.00 0.29 C ATOM 621 O ILE A 588 2.975 -1.651 4.563 1.00 0.32 O ATOM 622 CB ILE A 588 1.974 1.361 5.064 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.506 1.336 6.523 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.948 0.685 4.158 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.175 2.021 6.747 1.00 0.70 C ATOM 0 H ILE A 588 3.448 0.032 2.934 1.00 0.29 H new ATOM 0 HA ILE A 588 4.073 1.226 5.545 1.00 0.30 H new ATOM 0 HB ILE A 588 2.069 2.403 4.758 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.432 0.300 6.854 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.261 1.816 7.146 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.020 1.172 4.278 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.269 0.767 3.120 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.861 -0.367 4.429 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.091 1.963 7.802 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.249 3.067 6.448 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.593 1.527 6.152 1.00 0.70 H new ATOM 637 N GLU A 589 3.602 -1.016 6.624 1.00 0.32 N ATOM 638 CA GLU A 589 3.502 -2.354 7.179 1.00 0.31 C ATOM 639 C GLU A 589 2.173 -2.482 7.904 1.00 0.34 C ATOM 640 O GLU A 589 1.890 -1.733 8.840 1.00 0.45 O ATOM 641 CB GLU A 589 4.686 -2.635 8.118 1.00 0.42 C ATOM 642 CG GLU A 589 4.752 -4.069 8.640 1.00 0.48 C ATOM 643 CD GLU A 589 4.000 -4.257 9.943 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.818 -4.644 9.912 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.596 -4.023 11.012 1.00 1.25 O ATOM 0 H GLU A 589 3.929 -0.308 7.282 1.00 0.32 H new ATOM 0 HA GLU A 589 3.542 -3.095 6.380 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.613 -2.410 7.591 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.629 -1.954 8.968 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.341 -4.743 7.889 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.795 -4.350 8.784 1.00 0.48 H new ATOM 652 N VAL A 590 1.349 -3.407 7.444 1.00 0.33 N ATOM 653 CA VAL A 590 0.037 -3.617 8.027 1.00 0.43 C ATOM 654 C VAL A 590 -0.121 -5.073 8.442 1.00 0.43 C ATOM 655 O VAL A 590 -0.028 -5.975 7.609 1.00 0.44 O ATOM 656 CB VAL A 590 -1.098 -3.240 7.043 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.464 -3.422 7.690 1.00 0.65 C ATOM 658 CG2 VAL A 590 -0.934 -1.813 6.541 1.00 0.64 C ATOM 0 H VAL A 590 1.568 -4.027 6.664 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.040 -2.968 8.900 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.032 -3.913 6.188 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.243 -3.150 6.978 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.590 -4.463 7.986 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.538 -2.783 8.570 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.744 -1.574 5.852 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -0.962 -1.125 7.386 1.00 0.64 H new ATOM 0 HG23 VAL A 590 0.021 -1.716 6.025 1.00 0.64 H new ATOM 668 N ASN A 591 -0.330 -5.289 9.737 1.00 0.51 N ATOM 669 CA ASN A 591 -0.580 -6.626 10.282 1.00 0.58 C ATOM 670 C ASN A 591 0.557 -7.599 9.977 1.00 0.52 C ATOM 671 O ASN A 591 0.327 -8.786 9.747 1.00 0.60 O ATOM 672 CB ASN A 591 -1.911 -7.183 9.770 1.00 0.69 C ATOM 673 CG ASN A 591 -3.104 -6.586 10.492 1.00 1.16 C ATOM 674 OD1 ASN A 591 -3.661 -5.565 10.075 1.00 2.03 O ATOM 675 ND2 ASN A 591 -3.506 -7.221 11.583 1.00 1.55 N ATOM 0 H ASN A 591 -0.332 -4.548 10.438 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.635 -6.520 11.365 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -1.999 -6.983 8.702 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.920 -8.266 9.893 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -4.304 -6.870 12.113 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.018 -8.061 11.893 1.00 1.55 H new ATOM 682 N GLY A 592 1.781 -7.091 10.002 1.00 0.49 N ATOM 683 CA GLY A 592 2.947 -7.933 9.823 1.00 0.54 C ATOM 684 C GLY A 592 3.329 -8.144 8.370 1.00 0.51 C ATOM 685 O GLY A 592 4.222 -8.936 8.073 1.00 0.62 O ATOM 0 H GLY A 592 1.988 -6.102 10.144 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.790 -7.487 10.350 1.00 0.54 H new ATOM 0 HA3 GLY A 592 2.759 -8.902 10.285 1.00 0.54 H new ATOM 689 N LYS A 593 2.662 -7.446 7.460 1.00 0.42 N ATOM 690 CA LYS A 593 3.000 -7.529 6.043 1.00 0.46 C ATOM 691 C LYS A 593 3.182 -6.143 5.446 1.00 0.36 C ATOM 692 O LYS A 593 2.517 -5.190 5.847 1.00 0.33 O ATOM 693 CB LYS A 593 1.933 -8.300 5.261 1.00 0.61 C ATOM 694 CG LYS A 593 1.850 -9.771 5.632 1.00 0.82 C ATOM 695 CD LYS A 593 0.925 -10.540 4.696 1.00 1.48 C ATOM 696 CE LYS A 593 1.460 -10.582 3.271 1.00 2.13 C ATOM 697 NZ LYS A 593 2.835 -11.151 3.202 1.00 2.78 N ATOM 0 H LYS A 593 1.887 -6.819 7.675 1.00 0.42 H new ATOM 0 HA LYS A 593 3.942 -8.071 5.964 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.962 -7.835 5.433 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.143 -8.214 4.195 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.847 -10.211 5.600 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.492 -9.868 6.657 1.00 0.82 H new ATOM 0 HD2 LYS A 593 0.800 -11.558 5.066 1.00 1.48 H new ATOM 0 HD3 LYS A 593 -0.061 -10.076 4.699 1.00 1.48 H new ATOM 0 HE2 LYS A 593 0.791 -11.178 2.651 1.00 2.13 H new ATOM 0 HE3 LYS A 593 1.465 -9.574 2.857 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 3.067 -11.381 2.214 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 3.517 -10.455 3.565 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 2.882 -12.015 3.779 1.00 2.78 H new ATOM 711 N TYR A 594 4.093 -6.040 4.490 1.00 0.43 N ATOM 712 CA TYR A 594 4.370 -4.772 3.826 1.00 0.40 C ATOM 713 C TYR A 594 3.503 -4.609 2.589 1.00 0.39 C ATOM 714 O TYR A 594 3.357 -5.536 1.793 1.00 0.48 O ATOM 715 CB TYR A 594 5.846 -4.670 3.430 1.00 0.53 C ATOM 716 CG TYR A 594 6.791 -4.579 4.602 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.355 -5.723 5.150 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.114 -3.353 5.166 1.00 1.37 C ATOM 719 CE1 TYR A 594 8.215 -5.646 6.229 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.976 -3.268 6.243 1.00 1.45 C ATOM 721 CZ TYR A 594 8.544 -4.406 6.755 1.00 0.92 C ATOM 722 OH TYR A 594 9.381 -4.339 7.845 1.00 1.09 O ATOM 0 H TYR A 594 4.656 -6.822 4.155 1.00 0.43 H new ATOM 0 HA TYR A 594 4.138 -3.975 4.533 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.111 -5.540 2.829 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.982 -3.793 2.798 1.00 0.53 H new ATOM 0 HD1 TYR A 594 7.118 -6.688 4.727 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.685 -2.450 4.757 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.628 -6.546 6.660 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.202 -2.307 6.681 1.00 1.45 H new ATOM 0 HH TYR A 594 9.518 -3.401 8.095 1.00 1.09 H new ATOM 732 N PHE A 595 2.918 -3.433 2.447 1.00 0.34 N ATOM 733 CA PHE A 595 2.121 -3.095 1.280 1.00 0.36 C ATOM 734 C PHE A 595 2.414 -1.669 0.856 1.00 0.34 C ATOM 735 O PHE A 595 2.927 -0.877 1.640 1.00 0.37 O ATOM 736 CB PHE A 595 0.619 -3.207 1.582 1.00 0.42 C ATOM 737 CG PHE A 595 0.157 -4.570 2.014 1.00 0.44 C ATOM 738 CD1 PHE A 595 0.065 -4.891 3.358 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.171 -5.536 1.075 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.349 -6.147 3.757 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.586 -6.793 1.469 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.718 -7.084 2.815 1.00 0.62 C ATOM 0 H PHE A 595 2.982 -2.685 3.137 1.00 0.34 H new ATOM 0 HA PHE A 595 2.381 -3.795 0.486 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.367 -2.490 2.363 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.062 -2.917 0.691 1.00 0.42 H new ATOM 0 HD1 PHE A 595 0.320 -4.151 4.102 1.00 1.30 H new ATOM 0 HD2 PHE A 595 -0.101 -5.303 0.023 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.384 -6.395 4.807 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.807 -7.547 0.728 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.109 -8.041 3.127 1.00 0.62 H new ATOM 752 N HIS A 596 2.090 -1.344 -0.388 1.00 0.35 N ATOM 753 CA HIS A 596 2.111 0.043 -0.821 1.00 0.33 C ATOM 754 C HIS A 596 1.010 0.790 -0.085 1.00 0.31 C ATOM 755 O HIS A 596 -0.135 0.335 -0.049 1.00 0.38 O ATOM 756 CB HIS A 596 1.873 0.166 -2.332 1.00 0.39 C ATOM 757 CG HIS A 596 2.921 -0.463 -3.203 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.589 -1.392 -4.180 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.256 -0.229 -3.250 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.729 -1.683 -4.789 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.757 -1.005 -4.261 1.00 0.59 N ATOM 0 H HIS A 596 1.813 -2.014 -1.106 1.00 0.35 H new ATOM 0 HA HIS A 596 3.092 0.463 -0.599 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.910 -0.285 -2.569 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.801 1.223 -2.586 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.816 0.440 -2.613 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.819 -2.380 -5.609 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.732 -1.057 -4.557 1.00 0.59 H new ATOM 769 N SER A 597 1.361 1.928 0.498 1.00 0.30 N ATOM 770 CA SER A 597 0.410 2.753 1.227 1.00 0.32 C ATOM 771 C SER A 597 -0.706 3.212 0.302 1.00 0.33 C ATOM 772 O SER A 597 -1.839 3.392 0.728 1.00 0.42 O ATOM 773 CB SER A 597 1.118 3.964 1.829 1.00 0.38 C ATOM 774 OG SER A 597 2.287 3.577 2.522 1.00 1.13 O ATOM 0 H SER A 597 2.309 2.303 0.479 1.00 0.30 H new ATOM 0 HA SER A 597 -0.022 2.158 2.032 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.377 4.668 1.038 1.00 0.38 H new ATOM 0 HB3 SER A 597 0.443 4.483 2.510 1.00 0.38 H new ATOM 0 HG SER A 597 2.723 4.371 2.897 1.00 1.13 H new ATOM 780 N THR A 598 -0.369 3.402 -0.966 1.00 0.31 N ATOM 781 CA THR A 598 -1.362 3.735 -1.970 1.00 0.36 C ATOM 782 C THR A 598 -2.282 2.534 -2.229 1.00 0.38 C ATOM 783 O THR A 598 -3.485 2.683 -2.452 1.00 0.47 O ATOM 784 CB THR A 598 -0.696 4.196 -3.290 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.681 4.376 -4.312 1.00 1.40 O ATOM 786 CG2 THR A 598 0.347 3.196 -3.759 1.00 1.33 C ATOM 0 H THR A 598 0.585 3.331 -1.321 1.00 0.31 H new ATOM 0 HA THR A 598 -1.959 4.563 -1.588 1.00 0.36 H new ATOM 0 HB THR A 598 -0.201 5.147 -3.094 1.00 0.45 H new ATOM 0 HG1 THR A 598 -1.244 4.669 -5.139 1.00 1.40 H new ATOM 0 HG21 THR A 598 0.797 3.548 -4.688 1.00 1.33 H new ATOM 0 HG22 THR A 598 1.120 3.093 -2.998 1.00 1.33 H new ATOM 0 HG23 THR A 598 -0.126 2.229 -3.929 1.00 1.33 H new ATOM 794 N CYS A 599 -1.706 1.339 -2.162 1.00 0.40 N ATOM 795 CA CYS A 599 -2.423 0.102 -2.463 1.00 0.52 C ATOM 796 C CYS A 599 -3.398 -0.293 -1.360 1.00 0.59 C ATOM 797 O CYS A 599 -4.405 -0.947 -1.625 1.00 0.81 O ATOM 798 CB CYS A 599 -1.440 -1.035 -2.727 1.00 0.65 C ATOM 799 SG CYS A 599 -0.451 -0.811 -4.238 1.00 0.80 S ATOM 0 H CYS A 599 -0.731 1.199 -1.898 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.011 0.289 -3.361 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -0.768 -1.128 -1.874 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -1.993 -1.972 -2.801 1.00 0.65 H new ATOM 0 HG CYS A 599 0.724 -1.341 -4.070 1.00 0.80 H new ATOM 804 N TYR A 600 -3.096 0.071 -0.125 1.00 0.72 N ATOM 805 CA TYR A 600 -3.964 -0.286 0.989 1.00 0.76 C ATOM 806 C TYR A 600 -5.371 0.262 0.725 1.00 0.92 C ATOM 807 O TYR A 600 -6.375 -0.361 1.065 1.00 1.32 O ATOM 808 CB TYR A 600 -3.391 0.251 2.310 1.00 1.23 C ATOM 809 CG TYR A 600 -4.192 -0.142 3.538 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.398 -1.482 3.849 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.730 0.818 4.389 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.116 -1.856 4.969 1.00 1.58 C ATOM 813 CE2 TYR A 600 -5.452 0.450 5.513 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.644 -0.889 5.798 1.00 1.34 C ATOM 815 OH TYR A 600 -6.358 -1.260 6.918 1.00 1.50 O ATOM 0 H TYR A 600 -2.267 0.607 0.132 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.022 -1.371 1.077 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.369 -0.111 2.424 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.339 1.338 2.256 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -3.989 -2.245 3.203 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -4.583 1.865 4.170 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.263 -2.902 5.194 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -5.863 1.207 6.164 1.00 1.88 H new ATOM 0 HH TYR A 600 -6.660 -0.458 7.394 1.00 1.50 H new ATOM 825 N HIS A 601 -5.424 1.428 0.092 1.00 1.32 N ATOM 826 CA HIS A 601 -6.686 2.037 -0.303 1.00 2.05 C ATOM 827 C HIS A 601 -7.302 1.334 -1.514 1.00 2.31 C ATOM 828 O HIS A 601 -8.508 1.113 -1.556 1.00 2.87 O ATOM 829 CB HIS A 601 -6.494 3.524 -0.601 1.00 2.65 C ATOM 830 CG HIS A 601 -6.023 4.304 0.586 1.00 3.21 C ATOM 831 ND1 HIS A 601 -4.816 4.298 1.190 1.00 3.75 N flip ATOM 832 CD2 HIS A 601 -6.851 5.175 1.242 1.00 3.78 C flip ATOM 833 CE1 HIS A 601 -4.895 5.181 2.241 1.00 4.41 C flip ATOM 834 NE2 HIS A 601 -6.135 5.681 2.231 1.00 4.52 N flip ATOM 0 H HIS A 601 -4.600 1.973 -0.160 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.376 1.926 0.534 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.773 3.636 -1.411 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.437 3.943 -0.953 1.00 2.65 H new ATOM 0 HD1 HIS A 601 -4.003 3.745 0.919 1.00 3.75 H new ATOM 0 HD2 HIS A 601 -7.879 5.402 1.001 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -4.108 5.424 2.939 1.00 4.41 H new ATOM 842 N GLU A 602 -6.481 0.970 -2.498 1.00 2.11 N ATOM 843 CA GLU A 602 -7.002 0.357 -3.725 1.00 2.52 C ATOM 844 C GLU A 602 -7.573 -1.030 -3.440 1.00 2.51 C ATOM 845 O GLU A 602 -8.457 -1.503 -4.156 1.00 3.03 O ATOM 846 CB GLU A 602 -5.925 0.288 -4.824 1.00 2.62 C ATOM 847 CG GLU A 602 -4.803 -0.706 -4.550 1.00 2.43 C ATOM 848 CD GLU A 602 -3.669 -0.635 -5.561 1.00 3.14 C ATOM 849 OE1 GLU A 602 -3.442 0.450 -6.136 1.00 3.38 O ATOM 850 OE2 GLU A 602 -3.011 -1.666 -5.800 1.00 3.85 O ATOM 0 H GLU A 602 -5.468 1.085 -2.474 1.00 2.11 H new ATOM 0 HA GLU A 602 -7.809 0.992 -4.092 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -6.403 0.025 -5.767 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -5.491 1.280 -4.952 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -4.402 -0.523 -3.553 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -5.215 -1.715 -4.548 1.00 2.43 H new ATOM 857 N THR A 603 -7.082 -1.676 -2.387 1.00 2.11 N ATOM 858 CA THR A 603 -7.553 -3.012 -2.030 1.00 2.36 C ATOM 859 C THR A 603 -8.773 -2.962 -1.103 1.00 2.86 C ATOM 860 O THR A 603 -9.330 -4.006 -0.754 1.00 3.30 O ATOM 861 CB THR A 603 -6.442 -3.862 -1.367 1.00 2.18 C ATOM 862 OG1 THR A 603 -6.871 -5.225 -1.243 1.00 2.46 O ATOM 863 CG2 THR A 603 -6.079 -3.325 0.011 1.00 2.65 C ATOM 0 H THR A 603 -6.363 -1.300 -1.769 1.00 2.11 H new ATOM 0 HA THR A 603 -7.844 -3.485 -2.968 1.00 2.36 H new ATOM 0 HB THR A 603 -5.560 -3.807 -2.005 1.00 2.18 H new ATOM 0 HG1 THR A 603 -7.829 -5.249 -1.039 1.00 2.46 H new ATOM 0 HG21 THR A 603 -5.296 -3.945 0.448 1.00 2.65 H new ATOM 0 HG22 THR A 603 -5.721 -2.300 -0.081 1.00 2.65 H new ATOM 0 HG23 THR A 603 -6.960 -3.346 0.653 1.00 2.65 H new