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 586 ASN : amide:sc= 0.156 K(o=0.44,f=-2.3!) USER MOD Set 1.2: A 598 THR OG1 : rot -120:sc= 0.285 USER MOD Set 2.1: A 564 CYS SG : rot -119:sc= 1.39 USER MOD Set 2.2: A 567 CYS SG : rot 175:sc= -3.62! USER MOD Set 2.3: A 596 HIS : no HE2:sc= -1.81 K(o=-3.7,f=-5!) USER MOD Set 2.4: A 599 CYS SG : rot -144:sc= 0.361 USER MOD Set 3.1: A 550 TYR OH : rot -26:sc= 1.28 USER MOD Set 3.2: A 579 SER OG : rot 180:sc= -0.0866 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 560 MET CE :methyl 161:sc= -0.131 (180deg=-0.644) USER MOD Single : A 563 LYS NZ :NH3+ -165:sc=-0.00927 (180deg=-0.169) USER MOD Single : A 568 LYS NZ :NH3+ 165:sc= -0.0193 (180deg=-0.227) 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 149:sc= 0.057 USER MOD Single : A 585 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 THR OG1 : rot 50:sc= -0.214 USER MOD Single : A 591 ASN : amide:sc= -0.117 K(o=-0.12,f=-1.2) USER MOD Single : A 593 LYS NZ :NH3+ 165:sc= -0.0374 (180deg=-0.246) USER MOD Single : A 594 TYR OH : rot 75:sc= 0.0379 USER MOD Single : A 597 SER OG : rot 180:sc= -0.0196 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 603 THR OG1 : rot -38:sc= 0.385 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.658 9.822 2.433 1.00 3.09 N ATOM 2 CA GLY A 548 4.979 10.138 1.930 1.00 3.16 C ATOM 3 C GLY A 548 6.073 9.463 2.723 1.00 2.99 C ATOM 4 O GLY A 548 7.261 9.690 2.488 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.050 9.833 0.886 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.127 11.218 1.958 1.00 3.16 H new ATOM 8 N LYS A 549 5.682 8.637 3.671 1.00 2.86 N ATOM 9 CA LYS A 549 6.642 7.895 4.458 1.00 2.83 C ATOM 10 C LYS A 549 7.122 6.671 3.696 1.00 2.11 C ATOM 11 O LYS A 549 6.336 5.970 3.058 1.00 1.90 O ATOM 12 CB LYS A 549 6.047 7.485 5.805 1.00 3.31 C ATOM 13 CG LYS A 549 5.694 8.662 6.705 1.00 4.11 C ATOM 14 CD LYS A 549 6.899 9.551 6.986 1.00 4.62 C ATOM 15 CE LYS A 549 8.018 8.792 7.687 1.00 5.30 C ATOM 16 NZ LYS A 549 9.219 9.647 7.898 1.00 5.90 N ATOM 0 H LYS A 549 4.707 8.463 3.914 1.00 2.86 H new ATOM 0 HA LYS A 549 7.496 8.545 4.649 1.00 2.83 H new ATOM 0 HB2 LYS A 549 5.150 6.892 5.630 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.757 6.842 6.325 1.00 3.31 H new ATOM 0 HG2 LYS A 549 4.909 9.254 6.235 1.00 4.11 H new ATOM 0 HG3 LYS A 549 5.292 8.289 7.647 1.00 4.11 H new ATOM 0 HD2 LYS A 549 7.272 9.962 6.048 1.00 4.62 H new ATOM 0 HD3 LYS A 549 6.591 10.394 7.604 1.00 4.62 H new ATOM 0 HE2 LYS A 549 7.660 8.424 8.649 1.00 5.30 H new ATOM 0 HE3 LYS A 549 8.293 7.920 7.094 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 9.958 9.095 8.378 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 9.575 9.978 6.979 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 8.963 10.466 8.485 1.00 5.90 H new ATOM 30 N TYR A 550 8.420 6.433 3.758 1.00 1.94 N ATOM 31 CA TYR A 550 9.020 5.263 3.154 1.00 1.39 C ATOM 32 C TYR A 550 9.471 4.332 4.260 1.00 1.35 C ATOM 33 O TYR A 550 9.654 4.760 5.406 1.00 1.69 O ATOM 34 CB TYR A 550 10.216 5.652 2.272 1.00 1.47 C ATOM 35 CG TYR A 550 11.392 6.207 3.048 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.391 5.365 3.525 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.499 7.565 3.312 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.456 5.860 4.253 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.561 8.069 4.036 1.00 2.61 C ATOM 40 CZ TYR A 550 13.537 7.215 4.505 1.00 2.43 C ATOM 41 OH TYR A 550 14.589 7.723 5.228 1.00 2.79 O ATOM 0 H TYR A 550 9.085 7.047 4.229 1.00 1.94 H new ATOM 0 HA TYR A 550 8.286 4.767 2.518 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.543 4.776 1.712 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.891 6.394 1.542 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.333 4.306 3.323 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.739 8.239 2.945 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.220 5.192 4.622 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.627 9.129 4.234 1.00 2.61 H new ATOM 0 HH TYR A 550 14.943 7.029 5.822 1.00 2.79 H new ATOM 51 N VAL A 551 9.654 3.078 3.926 1.00 1.06 N ATOM 52 CA VAL A 551 10.092 2.103 4.901 1.00 1.12 C ATOM 53 C VAL A 551 11.442 1.560 4.484 1.00 0.95 C ATOM 54 O VAL A 551 11.656 1.237 3.318 1.00 0.76 O ATOM 55 CB VAL A 551 9.084 0.936 5.026 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.526 -0.063 6.091 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.690 1.457 5.332 1.00 1.44 C ATOM 0 H VAL A 551 9.507 2.706 2.988 1.00 1.06 H new ATOM 0 HA VAL A 551 10.162 2.594 5.872 1.00 1.12 H new ATOM 0 HB VAL A 551 9.056 0.418 4.067 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.798 -0.872 6.156 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.500 -0.472 5.824 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.596 0.440 7.055 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.998 0.619 5.415 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.706 2.009 6.272 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.364 2.118 4.529 1.00 1.44 H new ATOM 67 N VAL A 552 12.361 1.500 5.434 1.00 1.09 N ATOM 68 CA VAL A 552 13.700 1.016 5.156 1.00 1.03 C ATOM 69 C VAL A 552 13.647 -0.463 4.816 1.00 1.04 C ATOM 70 O VAL A 552 13.031 -1.244 5.543 1.00 1.24 O ATOM 71 CB VAL A 552 14.650 1.245 6.355 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.081 0.850 6.003 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.589 2.693 6.815 1.00 1.38 C ATOM 0 H VAL A 552 12.203 1.780 6.402 1.00 1.09 H new ATOM 0 HA VAL A 552 14.092 1.578 4.308 1.00 1.03 H new ATOM 0 HB VAL A 552 14.319 0.609 7.176 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.728 1.021 6.864 1.00 1.21 H new ATOM 0 HG12 VAL A 552 16.111 -0.205 5.731 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.428 1.451 5.163 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.264 2.835 7.659 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.889 3.348 5.997 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.571 2.935 7.119 1.00 1.38 H new ATOM 83 N VAL A 553 14.279 -0.838 3.708 1.00 0.91 N ATOM 84 CA VAL A 553 14.235 -2.214 3.246 1.00 1.01 C ATOM 85 C VAL A 553 14.798 -3.138 4.311 1.00 1.28 C ATOM 86 O VAL A 553 15.957 -3.012 4.707 1.00 1.38 O ATOM 87 CB VAL A 553 15.030 -2.409 1.937 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.949 -3.853 1.465 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.528 -1.466 0.855 1.00 0.77 C ATOM 0 H VAL A 553 14.824 -0.209 3.118 1.00 0.91 H new ATOM 0 HA VAL A 553 13.191 -2.456 3.050 1.00 1.01 H new ATOM 0 HB VAL A 553 16.075 -2.173 2.139 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.516 -3.966 0.541 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.365 -4.509 2.229 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.907 -4.119 1.286 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.103 -1.621 -0.058 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.474 -1.665 0.659 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.647 -0.435 1.187 1.00 0.77 H new ATOM 99 N PRO A 554 13.968 -4.068 4.787 1.00 1.48 N ATOM 100 CA PRO A 554 14.346 -5.005 5.839 1.00 1.79 C ATOM 101 C PRO A 554 15.541 -5.860 5.443 1.00 1.89 C ATOM 102 O PRO A 554 15.604 -6.389 4.333 1.00 1.85 O ATOM 103 CB PRO A 554 13.106 -5.888 6.012 1.00 1.98 C ATOM 104 CG PRO A 554 11.980 -5.119 5.406 1.00 1.83 C ATOM 105 CD PRO A 554 12.581 -4.253 4.337 1.00 1.49 C ATOM 0 HA PRO A 554 14.643 -4.485 6.750 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.237 -6.849 5.515 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.917 -6.097 7.065 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.233 -5.792 4.985 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.475 -4.513 6.158 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.537 -4.733 3.359 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.057 -3.301 4.249 1.00 1.49 H new ATOM 182 N MET A 560 15.738 -8.048 -0.908 1.00 1.49 N ATOM 183 CA MET A 560 15.385 -6.644 -0.682 1.00 1.29 C ATOM 184 C MET A 560 14.118 -6.247 -1.435 1.00 1.12 C ATOM 185 O MET A 560 13.923 -5.076 -1.772 1.00 1.23 O ATOM 186 CB MET A 560 16.538 -5.715 -1.084 1.00 1.34 C ATOM 187 CG MET A 560 17.750 -5.783 -0.161 1.00 1.59 C ATOM 188 SD MET A 560 18.649 -7.346 -0.255 1.00 2.25 S ATOM 189 CE MET A 560 19.243 -7.294 -1.945 1.00 2.61 C ATOM 0 HA MET A 560 15.194 -6.535 0.386 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.853 -5.964 -2.097 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.171 -4.689 -1.107 1.00 1.34 H new ATOM 0 HG2 MET A 560 18.430 -4.968 -0.408 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.422 -5.624 0.866 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.073 -7.991 -2.061 1.00 2.61 H new ATOM 0 HE2 MET A 560 18.437 -7.574 -2.623 1.00 2.61 H new ATOM 0 HE3 MET A 560 19.581 -6.285 -2.181 1.00 2.61 H new ATOM 199 N ALA A 561 13.252 -7.219 -1.678 1.00 0.94 N ATOM 200 CA ALA A 561 12.050 -6.987 -2.452 1.00 0.77 C ATOM 201 C ALA A 561 10.897 -7.824 -1.923 1.00 0.73 C ATOM 202 O ALA A 561 11.113 -8.859 -1.296 1.00 0.95 O ATOM 203 CB ALA A 561 12.309 -7.312 -3.916 1.00 0.94 C ATOM 0 H ALA A 561 13.363 -8.178 -1.348 1.00 0.94 H new ATOM 0 HA ALA A 561 11.776 -5.936 -2.362 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.402 -7.136 -4.494 1.00 0.94 H new ATOM 0 HB2 ALA A 561 13.109 -6.676 -4.294 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.602 -8.358 -4.010 1.00 0.94 H new ATOM 209 N PHE A 562 9.674 -7.372 -2.167 1.00 0.55 N ATOM 210 CA PHE A 562 8.493 -8.150 -1.815 1.00 0.57 C ATOM 211 C PHE A 562 7.469 -8.051 -2.937 1.00 0.47 C ATOM 212 O PHE A 562 7.578 -7.196 -3.814 1.00 0.43 O ATOM 213 CB PHE A 562 7.874 -7.694 -0.479 1.00 0.65 C ATOM 214 CG PHE A 562 7.115 -6.391 -0.522 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.743 -6.364 -0.699 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.792 -5.185 -0.415 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.063 -5.159 -0.765 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.118 -3.981 -0.475 1.00 0.90 C ATOM 219 CZ PHE A 562 5.677 -4.009 -0.549 1.00 0.63 C ATOM 0 H PHE A 562 9.474 -6.473 -2.606 1.00 0.55 H new ATOM 0 HA PHE A 562 8.799 -9.188 -1.685 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.200 -8.475 -0.127 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.672 -7.605 0.258 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.197 -7.292 -0.787 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.864 -5.188 -0.283 1.00 0.85 H new ATOM 0 HE1 PHE A 562 4.008 -5.159 -0.998 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.655 -3.044 -0.467 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.107 -3.100 -0.429 1.00 0.63 H new ATOM 229 N LYS A 563 6.491 -8.935 -2.921 1.00 0.54 N ATOM 230 CA LYS A 563 5.475 -8.957 -3.961 1.00 0.52 C ATOM 231 C LYS A 563 4.181 -8.334 -3.440 1.00 0.45 C ATOM 232 O LYS A 563 3.658 -8.750 -2.409 1.00 0.54 O ATOM 233 CB LYS A 563 5.229 -10.399 -4.413 1.00 0.71 C ATOM 234 CG LYS A 563 4.313 -10.525 -5.618 1.00 0.80 C ATOM 235 CD LYS A 563 4.985 -10.025 -6.885 1.00 1.01 C ATOM 236 CE LYS A 563 4.227 -10.461 -8.124 1.00 1.60 C ATOM 237 NZ LYS A 563 4.379 -11.915 -8.384 1.00 2.18 N ATOM 0 H LYS A 563 6.376 -9.648 -2.201 1.00 0.54 H new ATOM 0 HA LYS A 563 5.822 -8.375 -4.815 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.187 -10.863 -4.649 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.799 -10.960 -3.583 1.00 0.71 H new ATOM 0 HG2 LYS A 563 4.022 -11.567 -5.747 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.399 -9.958 -5.442 1.00 0.80 H new ATOM 0 HD2 LYS A 563 5.048 -8.937 -6.860 1.00 1.01 H new ATOM 0 HD3 LYS A 563 6.006 -10.403 -6.930 1.00 1.01 H new ATOM 0 HE2 LYS A 563 3.170 -10.222 -8.006 1.00 1.60 H new ATOM 0 HE3 LYS A 563 4.586 -9.899 -8.986 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 4.070 -12.128 -9.354 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.377 -12.185 -8.271 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 3.796 -12.451 -7.710 1.00 2.18 H new ATOM 251 N CYS A 564 3.678 -7.332 -4.149 1.00 0.35 N ATOM 252 CA CYS A 564 2.454 -6.650 -3.754 1.00 0.33 C ATOM 253 C CYS A 564 1.245 -7.482 -4.182 1.00 0.33 C ATOM 254 O CYS A 564 0.985 -7.626 -5.370 1.00 0.36 O ATOM 255 CB CYS A 564 2.421 -5.268 -4.410 1.00 0.34 C ATOM 256 SG CYS A 564 1.004 -4.230 -3.986 1.00 0.41 S ATOM 0 H CYS A 564 4.102 -6.973 -5.004 1.00 0.35 H new ATOM 0 HA CYS A 564 2.423 -6.529 -2.671 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.332 -4.735 -4.137 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.440 -5.400 -5.492 1.00 0.34 H new ATOM 0 HG CYS A 564 0.327 -3.959 -5.062 1.00 0.41 H new ATOM 261 N PRO A 565 0.482 -8.017 -3.220 1.00 0.35 N ATOM 262 CA PRO A 565 -0.601 -8.969 -3.504 1.00 0.39 C ATOM 263 C PRO A 565 -1.825 -8.337 -4.166 1.00 0.41 C ATOM 264 O PRO A 565 -2.533 -8.995 -4.923 1.00 0.49 O ATOM 265 CB PRO A 565 -0.970 -9.510 -2.120 1.00 0.44 C ATOM 266 CG PRO A 565 -0.564 -8.443 -1.167 1.00 0.63 C ATOM 267 CD PRO A 565 0.626 -7.755 -1.777 1.00 0.39 C ATOM 0 HA PRO A 565 -0.274 -9.727 -4.215 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.038 -9.717 -2.049 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.450 -10.445 -1.910 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -1.379 -7.737 -1.005 1.00 0.63 H new ATOM 0 HG3 PRO A 565 -0.311 -8.867 -0.195 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.624 -6.686 -1.562 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.562 -8.156 -1.389 1.00 0.39 H new ATOM 275 N ILE A 566 -2.062 -7.055 -3.893 1.00 0.42 N ATOM 276 CA ILE A 566 -3.285 -6.392 -4.340 1.00 0.49 C ATOM 277 C ILE A 566 -3.270 -6.136 -5.849 1.00 0.45 C ATOM 278 O ILE A 566 -4.289 -6.260 -6.523 1.00 0.56 O ATOM 279 CB ILE A 566 -3.503 -5.058 -3.590 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.423 -5.290 -2.077 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.844 -4.439 -3.972 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.695 -4.056 -1.245 1.00 0.94 C ATOM 0 H ILE A 566 -1.426 -6.457 -3.366 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.111 -7.066 -4.112 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.717 -4.360 -3.878 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.138 -6.065 -1.801 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.431 -5.669 -1.831 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.978 -3.501 -3.433 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.864 -4.248 -5.045 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.649 -5.126 -3.711 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.619 -4.306 -0.187 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.965 -3.284 -1.489 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.698 -3.687 -1.459 1.00 0.94 H new ATOM 294 N CYS A 567 -2.108 -5.787 -6.378 1.00 0.40 N ATOM 295 CA CYS A 567 -1.992 -5.420 -7.784 1.00 0.43 C ATOM 296 C CYS A 567 -0.898 -6.222 -8.485 1.00 0.38 C ATOM 297 O CYS A 567 -0.637 -6.024 -9.673 1.00 0.45 O ATOM 298 CB CYS A 567 -1.735 -3.919 -7.906 1.00 0.59 C ATOM 299 SG CYS A 567 -0.205 -3.386 -7.087 1.00 0.70 S ATOM 0 H CYS A 567 -1.232 -5.750 -5.857 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.932 -5.660 -8.281 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.687 -3.650 -8.961 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.577 -3.377 -7.476 1.00 0.59 H new ATOM 0 HG CYS A 567 0.002 -2.126 -7.331 1.00 0.70 H new ATOM 304 N LYS A 568 -0.260 -7.122 -7.732 1.00 0.37 N ATOM 305 CA LYS A 568 0.746 -8.045 -8.272 1.00 0.44 C ATOM 306 C LYS A 568 2.015 -7.323 -8.729 1.00 0.49 C ATOM 307 O LYS A 568 2.731 -7.808 -9.603 1.00 0.62 O ATOM 308 CB LYS A 568 0.160 -8.876 -9.416 1.00 0.55 C ATOM 309 CG LYS A 568 -1.058 -9.690 -9.009 1.00 1.14 C ATOM 310 CD LYS A 568 -1.627 -10.469 -10.175 1.00 1.37 C ATOM 311 CE LYS A 568 -0.652 -11.520 -10.680 1.00 2.17 C ATOM 312 NZ LYS A 568 -0.352 -12.541 -9.644 1.00 2.71 N ATOM 0 H LYS A 568 -0.425 -7.233 -6.732 1.00 0.37 H new ATOM 0 HA LYS A 568 1.032 -8.713 -7.459 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.114 -8.211 -10.235 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.928 -9.550 -9.796 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -0.784 -10.379 -8.210 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.823 -9.025 -8.608 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -2.556 -10.951 -9.871 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.874 -9.783 -10.985 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -1.069 -12.008 -11.561 1.00 2.17 H new ATOM 0 HE3 LYS A 568 0.274 -11.036 -10.992 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 0.102 -13.364 -10.089 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 0.289 -12.135 -8.932 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -1.236 -12.839 -9.184 1.00 2.71 H new ATOM 326 N GLU A 569 2.309 -6.178 -8.121 1.00 0.48 N ATOM 327 CA GLU A 569 3.554 -5.470 -8.401 1.00 0.61 C ATOM 328 C GLU A 569 4.699 -6.120 -7.649 1.00 0.54 C ATOM 329 O GLU A 569 4.559 -6.458 -6.479 1.00 0.52 O ATOM 330 CB GLU A 569 3.474 -4.008 -7.960 1.00 0.83 C ATOM 331 CG GLU A 569 2.484 -3.165 -8.732 1.00 1.39 C ATOM 332 CD GLU A 569 2.336 -1.785 -8.130 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.652 -0.793 -8.810 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.898 -1.697 -6.953 1.00 3.34 O ATOM 0 H GLU A 569 1.707 -5.723 -7.435 1.00 0.48 H new ATOM 0 HA GLU A 569 3.720 -5.517 -9.477 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.210 -3.976 -6.903 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.463 -3.560 -8.055 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.811 -3.077 -9.768 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.514 -3.663 -8.745 1.00 1.39 H new ATOM 341 N THR A 570 5.822 -6.293 -8.308 1.00 0.68 N ATOM 342 CA THR A 570 7.015 -6.738 -7.627 1.00 0.68 C ATOM 343 C THR A 570 7.742 -5.502 -7.101 1.00 0.66 C ATOM 344 O THR A 570 8.179 -4.659 -7.883 1.00 0.82 O ATOM 345 CB THR A 570 7.935 -7.529 -8.580 1.00 0.89 C ATOM 346 OG1 THR A 570 7.204 -8.615 -9.176 1.00 1.01 O ATOM 347 CG2 THR A 570 9.148 -8.074 -7.840 1.00 0.95 C ATOM 0 H THR A 570 5.934 -6.133 -9.309 1.00 0.68 H new ATOM 0 HA THR A 570 6.744 -7.403 -6.807 1.00 0.68 H new ATOM 0 HB THR A 570 8.282 -6.851 -9.359 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.793 -9.112 -9.781 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.780 -8.627 -8.535 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.716 -7.247 -7.413 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.819 -8.739 -7.041 1.00 0.95 H new ATOM 355 N VAL A 571 7.866 -5.388 -5.791 1.00 0.55 N ATOM 356 CA VAL A 571 8.376 -4.164 -5.199 1.00 0.60 C ATOM 357 C VAL A 571 9.853 -4.289 -4.883 1.00 0.70 C ATOM 358 O VAL A 571 10.248 -5.093 -4.044 1.00 0.72 O ATOM 359 CB VAL A 571 7.625 -3.813 -3.899 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.996 -2.412 -3.416 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.122 -3.955 -4.084 1.00 0.63 C ATOM 0 H VAL A 571 7.624 -6.119 -5.123 1.00 0.55 H new ATOM 0 HA VAL A 571 8.221 -3.371 -5.931 1.00 0.60 H new ATOM 0 HB VAL A 571 7.932 -4.521 -3.129 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.453 -2.188 -2.498 1.00 0.73 H new ATOM 0 HG12 VAL A 571 9.068 -2.365 -3.224 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.732 -1.682 -4.181 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.615 -3.702 -3.153 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.787 -3.282 -4.874 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.885 -4.983 -4.358 1.00 0.63 H new ATOM 371 N THR A 572 10.654 -3.484 -5.553 1.00 0.95 N ATOM 372 CA THR A 572 12.074 -3.409 -5.285 1.00 1.07 C ATOM 373 C THR A 572 12.390 -2.070 -4.633 1.00 1.19 C ATOM 374 O THR A 572 11.615 -1.119 -4.764 1.00 1.59 O ATOM 375 CB THR A 572 12.895 -3.569 -6.580 1.00 1.52 C ATOM 376 OG1 THR A 572 12.391 -2.682 -7.591 1.00 1.89 O ATOM 377 CG2 THR A 572 12.839 -5.004 -7.087 1.00 1.74 C ATOM 0 H THR A 572 10.337 -2.864 -6.298 1.00 0.95 H new ATOM 0 HA THR A 572 12.345 -4.223 -4.613 1.00 1.07 H new ATOM 0 HB THR A 572 13.933 -3.320 -6.358 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.918 -2.787 -8.411 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.426 -5.090 -8.001 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.247 -5.674 -6.330 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.804 -5.277 -7.293 1.00 1.74 H new ATOM 385 N GLY A 573 13.510 -1.984 -3.940 1.00 1.22 N ATOM 386 CA GLY A 573 13.849 -0.755 -3.265 1.00 1.36 C ATOM 387 C GLY A 573 15.265 -0.323 -3.549 1.00 1.72 C ATOM 388 O GLY A 573 16.124 -1.143 -3.873 1.00 2.20 O ATOM 0 H GLY A 573 14.187 -2.739 -3.833 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.161 0.031 -3.577 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.719 -0.884 -2.191 1.00 1.36 H new ATOM 392 N VAL A 574 15.503 0.969 -3.424 1.00 1.77 N ATOM 393 CA VAL A 574 16.791 1.550 -3.753 1.00 2.23 C ATOM 394 C VAL A 574 17.461 2.051 -2.480 1.00 2.02 C ATOM 395 O VAL A 574 16.787 2.369 -1.499 1.00 1.69 O ATOM 396 CB VAL A 574 16.627 2.726 -4.748 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.978 3.267 -5.201 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.798 2.302 -5.950 1.00 2.97 C ATOM 0 H VAL A 574 14.812 1.643 -3.093 1.00 1.77 H new ATOM 0 HA VAL A 574 17.408 0.784 -4.221 1.00 2.23 H new ATOM 0 HB VAL A 574 16.103 3.527 -4.226 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.825 4.091 -5.898 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.536 3.623 -4.335 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.541 2.474 -5.694 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.695 3.143 -6.636 1.00 2.97 H new ATOM 0 HG22 VAL A 574 16.293 1.476 -6.460 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.810 1.983 -5.617 1.00 2.97 H new ATOM 408 N TYR A 575 18.776 2.087 -2.484 1.00 2.33 N ATOM 409 CA TYR A 575 19.514 2.606 -1.352 1.00 2.23 C ATOM 410 C TYR A 575 19.624 4.122 -1.454 1.00 2.39 C ATOM 411 O TYR A 575 20.192 4.647 -2.411 1.00 2.82 O ATOM 412 CB TYR A 575 20.906 1.982 -1.281 1.00 2.60 C ATOM 413 CG TYR A 575 21.679 2.357 -0.031 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.856 3.090 -0.107 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.224 1.975 1.224 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.561 3.426 1.036 1.00 3.02 C ATOM 417 CE2 TYR A 575 21.922 2.309 2.371 1.00 2.73 C ATOM 418 CZ TYR A 575 23.090 3.035 2.272 1.00 2.73 C ATOM 419 OH TYR A 575 23.790 3.368 3.410 1.00 2.89 O ATOM 0 H TYR A 575 19.356 1.763 -3.258 1.00 2.33 H new ATOM 0 HA TYR A 575 18.976 2.347 -0.440 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.811 0.897 -1.327 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.477 2.289 -2.157 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.227 3.403 -1.072 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.309 1.407 1.306 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.477 3.993 0.960 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.554 2.003 3.339 1.00 2.73 H new ATOM 0 HH TYR A 575 23.166 3.482 4.157 1.00 2.89 H new ATOM 429 N ASP A 576 19.090 4.811 -0.456 1.00 2.18 N ATOM 430 CA ASP A 576 19.139 6.267 -0.408 1.00 2.47 C ATOM 431 C ASP A 576 20.399 6.676 0.327 1.00 2.58 C ATOM 432 O ASP A 576 20.448 6.672 1.554 1.00 2.48 O ATOM 433 CB ASP A 576 17.895 6.820 0.305 1.00 2.55 C ATOM 434 CG ASP A 576 17.818 8.335 0.312 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.634 8.971 1.010 1.00 3.34 O ATOM 436 OD2 ASP A 576 16.908 8.893 -0.343 1.00 3.31 O ATOM 0 H ASP A 576 18.614 4.382 0.338 1.00 2.18 H new ATOM 0 HA ASP A 576 19.152 6.674 -1.419 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.003 6.422 -0.179 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.887 6.460 1.334 1.00 2.55 H new ATOM 441 N GLU A 577 21.423 7.002 -0.443 1.00 3.04 N ATOM 442 CA GLU A 577 22.751 7.271 0.092 1.00 3.38 C ATOM 443 C GLU A 577 22.770 8.526 0.961 1.00 3.38 C ATOM 444 O GLU A 577 23.642 8.679 1.815 1.00 3.60 O ATOM 445 CB GLU A 577 23.756 7.398 -1.056 1.00 4.06 C ATOM 446 CG GLU A 577 23.775 6.185 -1.978 1.00 4.31 C ATOM 447 CD GLU A 577 24.825 6.285 -3.062 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.537 6.873 -4.123 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.947 5.773 -2.859 1.00 5.47 O ATOM 0 H GLU A 577 21.359 7.088 -1.457 1.00 3.04 H new ATOM 0 HA GLU A 577 23.033 6.433 0.729 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.518 8.287 -1.641 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.753 7.546 -0.642 1.00 4.06 H new ATOM 0 HG2 GLU A 577 23.956 5.288 -1.386 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.794 6.070 -2.439 1.00 4.31 H new ATOM 456 N GLU A 578 21.810 9.417 0.751 1.00 3.37 N ATOM 457 CA GLU A 578 21.759 10.663 1.499 1.00 3.52 C ATOM 458 C GLU A 578 21.306 10.396 2.936 1.00 3.20 C ATOM 459 O GLU A 578 21.935 10.849 3.895 1.00 3.42 O ATOM 460 CB GLU A 578 20.811 11.649 0.811 1.00 3.97 C ATOM 461 CG GLU A 578 20.982 13.081 1.279 1.00 4.38 C ATOM 462 CD GLU A 578 22.344 13.648 0.926 1.00 4.75 C ATOM 463 OE1 GLU A 578 22.584 13.945 -0.258 1.00 5.11 O ATOM 464 OE2 GLU A 578 23.180 13.810 1.838 1.00 5.00 O ATOM 0 H GLU A 578 21.059 9.299 0.071 1.00 3.37 H new ATOM 0 HA GLU A 578 22.756 11.102 1.527 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.974 11.605 -0.266 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.782 11.337 0.991 1.00 3.97 H new ATOM 0 HG2 GLU A 578 20.206 13.702 0.831 1.00 4.38 H new ATOM 0 HG3 GLU A 578 20.842 13.126 2.359 1.00 4.38 H new ATOM 471 N SER A 579 20.232 9.630 3.083 1.00 2.95 N ATOM 472 CA SER A 579 19.728 9.271 4.404 1.00 2.96 C ATOM 473 C SER A 579 20.472 8.058 4.964 1.00 2.69 C ATOM 474 O SER A 579 20.489 7.829 6.175 1.00 3.05 O ATOM 475 CB SER A 579 18.222 8.996 4.338 1.00 3.28 C ATOM 476 OG SER A 579 17.933 7.961 3.419 1.00 3.06 O ATOM 0 H SER A 579 19.694 9.246 2.306 1.00 2.95 H new ATOM 0 HA SER A 579 19.902 10.111 5.077 1.00 2.96 H new ATOM 0 HB2 SER A 579 17.856 8.721 5.327 1.00 3.28 H new ATOM 0 HB3 SER A 579 17.696 9.904 4.045 1.00 3.28 H new ATOM 0 HG SER A 579 16.966 7.804 3.397 1.00 3.06 H new ATOM 482 N GLY A 580 21.107 7.305 4.070 1.00 2.44 N ATOM 483 CA GLY A 580 21.867 6.138 4.471 1.00 2.53 C ATOM 484 C GLY A 580 20.983 4.934 4.715 1.00 2.23 C ATOM 485 O GLY A 580 21.366 4.014 5.431 1.00 2.60 O ATOM 0 H GLY A 580 21.107 7.486 3.066 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.597 5.899 3.698 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.426 6.365 5.378 1.00 2.53 H new ATOM 489 N GLU A 581 19.796 4.940 4.114 1.00 1.75 N ATOM 490 CA GLU A 581 18.830 3.870 4.314 1.00 1.60 C ATOM 491 C GLU A 581 18.300 3.360 2.986 1.00 1.23 C ATOM 492 O GLU A 581 18.197 4.102 2.012 1.00 1.22 O ATOM 493 CB GLU A 581 17.653 4.366 5.159 1.00 1.80 C ATOM 494 CG GLU A 581 18.063 5.034 6.459 1.00 2.30 C ATOM 495 CD GLU A 581 16.874 5.459 7.291 1.00 2.67 C ATOM 496 OE1 GLU A 581 15.926 6.040 6.732 1.00 3.19 O ATOM 497 OE2 GLU A 581 16.895 5.223 8.520 1.00 2.99 O ATOM 0 H GLU A 581 19.482 5.677 3.483 1.00 1.75 H new ATOM 0 HA GLU A 581 19.340 3.057 4.831 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.068 5.071 4.569 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.001 3.522 5.386 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.681 4.347 7.038 1.00 2.30 H new ATOM 0 HG3 GLU A 581 18.678 5.906 6.238 1.00 2.30 H new ATOM 504 N TRP A 582 17.987 2.078 2.949 1.00 1.16 N ATOM 505 CA TRP A 582 17.251 1.508 1.834 1.00 0.93 C ATOM 506 C TRP A 582 15.812 1.986 1.909 1.00 0.75 C ATOM 507 O TRP A 582 15.270 2.131 3.002 1.00 0.89 O ATOM 508 CB TRP A 582 17.280 -0.013 1.893 1.00 1.06 C ATOM 509 CG TRP A 582 18.642 -0.613 1.710 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.581 -0.839 2.674 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.198 -1.093 0.484 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.696 -1.417 2.115 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.484 -1.584 0.771 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.731 -1.141 -0.835 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.307 -2.125 -0.216 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.545 -1.682 -1.809 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.820 -2.166 -1.497 1.00 2.30 C ATOM 0 H TRP A 582 18.231 1.410 3.680 1.00 1.16 H new ATOM 0 HA TRP A 582 17.712 1.827 0.899 1.00 0.93 H new ATOM 0 HB2 TRP A 582 16.880 -0.335 2.855 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.616 -0.407 1.124 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.465 -0.599 3.721 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.543 -1.679 2.619 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.751 -0.761 -1.086 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.293 -2.498 0.020 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.192 -1.733 -2.828 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.434 -2.581 -2.282 1.00 2.30 H new ATOM 528 N VAL A 583 15.187 2.237 0.777 1.00 0.62 N ATOM 529 CA VAL A 583 13.854 2.809 0.804 1.00 0.59 C ATOM 530 C VAL A 583 12.815 1.981 0.047 1.00 0.48 C ATOM 531 O VAL A 583 13.048 1.519 -1.073 1.00 0.59 O ATOM 532 CB VAL A 583 13.847 4.240 0.234 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.799 5.139 1.003 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.201 4.235 -1.243 1.00 0.98 C ATOM 0 H VAL A 583 15.568 2.060 -0.153 1.00 0.62 H new ATOM 0 HA VAL A 583 13.574 2.817 1.857 1.00 0.59 H new ATOM 0 HB VAL A 583 12.838 4.637 0.346 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.774 6.143 0.579 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.496 5.179 2.049 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.811 4.741 0.933 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.190 5.256 -1.623 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.195 3.809 -1.377 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.473 3.636 -1.790 1.00 0.98 H new ATOM 544 N TRP A 584 11.679 1.781 0.698 1.00 0.50 N ATOM 545 CA TRP A 584 10.458 1.343 0.036 1.00 0.57 C ATOM 546 C TRP A 584 9.461 2.501 0.051 1.00 0.52 C ATOM 547 O TRP A 584 8.893 2.821 1.096 1.00 0.64 O ATOM 548 CB TRP A 584 9.847 0.122 0.741 1.00 0.78 C ATOM 549 CG TRP A 584 10.536 -1.179 0.443 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.491 -1.401 -0.496 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.302 -2.443 1.078 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.877 -2.715 -0.485 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.160 -3.379 0.473 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.452 -2.874 2.100 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.187 -4.720 0.852 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.484 -4.199 2.480 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.345 -5.109 1.858 1.00 2.14 C ATOM 0 H TRP A 584 11.577 1.918 1.704 1.00 0.50 H new ATOM 0 HA TRP A 584 10.693 1.050 -0.987 1.00 0.57 H new ATOM 0 HB2 TRP A 584 9.868 0.292 1.818 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.799 0.038 0.452 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.890 -0.647 -1.159 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.584 -3.131 -1.092 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.781 -2.180 2.584 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.848 -5.425 0.370 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 8.833 -4.540 3.271 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.345 -6.140 2.178 1.00 2.14 H new ATOM 568 N LYS A 585 9.290 3.162 -1.091 1.00 0.51 N ATOM 569 CA LYS A 585 8.417 4.333 -1.170 1.00 0.51 C ATOM 570 C LYS A 585 6.961 3.907 -1.361 1.00 0.45 C ATOM 571 O LYS A 585 6.688 2.847 -1.933 1.00 0.57 O ATOM 572 CB LYS A 585 8.840 5.260 -2.320 1.00 0.73 C ATOM 573 CG LYS A 585 10.328 5.601 -2.362 1.00 1.56 C ATOM 574 CD LYS A 585 10.717 6.629 -1.306 1.00 2.54 C ATOM 575 CE LYS A 585 12.133 7.143 -1.540 1.00 3.48 C ATOM 576 NZ LYS A 585 12.516 8.225 -0.592 1.00 3.95 N ATOM 0 H LYS A 585 9.741 2.910 -1.970 1.00 0.51 H new ATOM 0 HA LYS A 585 8.509 4.878 -0.231 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.564 4.791 -3.264 1.00 0.73 H new ATOM 0 HB3 LYS A 585 8.272 6.188 -2.246 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.911 4.692 -2.213 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.583 5.984 -3.350 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.015 7.463 -1.329 1.00 2.54 H new ATOM 0 HD3 LYS A 585 10.648 6.181 -0.315 1.00 2.54 H new ATOM 0 HE2 LYS A 585 12.836 6.316 -1.444 1.00 3.48 H new ATOM 0 HE3 LYS A 585 12.216 7.514 -2.561 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 13.487 8.537 -0.796 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 11.864 9.028 -0.700 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 12.465 7.867 0.383 1.00 3.95 H new ATOM 590 N ASN A 586 6.038 4.746 -0.875 1.00 0.48 N ATOM 591 CA ASN A 586 4.598 4.447 -0.887 1.00 0.51 C ATOM 592 C ASN A 586 4.346 3.067 -0.305 1.00 0.39 C ATOM 593 O ASN A 586 3.572 2.281 -0.850 1.00 0.46 O ATOM 594 CB ASN A 586 3.989 4.534 -2.302 1.00 0.68 C ATOM 595 CG ASN A 586 4.086 5.921 -2.923 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.037 6.668 -2.680 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.084 6.282 -3.714 1.00 1.29 N ATOM 0 H ASN A 586 6.266 5.650 -0.463 1.00 0.48 H new ATOM 0 HA ASN A 586 4.110 5.204 -0.274 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.494 3.818 -2.951 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.941 4.238 -2.256 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.082 7.206 -4.146 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.315 5.635 -3.891 1.00 1.29 H new ATOM 604 N THR A 587 5.000 2.775 0.808 1.00 0.33 N ATOM 605 CA THR A 587 4.902 1.462 1.416 1.00 0.32 C ATOM 606 C THR A 587 4.478 1.575 2.875 1.00 0.30 C ATOM 607 O THR A 587 4.898 2.486 3.587 1.00 0.40 O ATOM 608 CB THR A 587 6.241 0.707 1.313 1.00 0.48 C ATOM 609 OG1 THR A 587 6.628 0.616 -0.062 1.00 0.65 O ATOM 610 CG2 THR A 587 6.144 -0.695 1.906 1.00 0.56 C ATOM 0 H THR A 587 5.603 3.430 1.306 1.00 0.33 H new ATOM 0 HA THR A 587 4.144 0.898 0.873 1.00 0.32 H new ATOM 0 HB THR A 587 6.987 1.262 1.882 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.578 1.503 -0.475 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.108 -1.196 1.815 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.869 -0.627 2.958 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.386 -1.266 1.369 1.00 0.56 H new ATOM 618 N ILE A 588 3.629 0.659 3.305 1.00 0.29 N ATOM 619 CA ILE A 588 3.154 0.629 4.676 1.00 0.30 C ATOM 620 C ILE A 588 3.179 -0.807 5.192 1.00 0.29 C ATOM 621 O ILE A 588 2.982 -1.752 4.425 1.00 0.32 O ATOM 622 CB ILE A 588 1.714 1.201 4.783 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.264 1.268 6.247 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.738 0.364 3.961 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.123 1.846 6.439 1.00 0.70 C ATOM 0 H ILE A 588 3.251 -0.083 2.716 1.00 0.29 H new ATOM 0 HA ILE A 588 3.812 1.251 5.282 1.00 0.30 H new ATOM 0 HB ILE A 588 1.721 2.214 4.380 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.290 0.264 6.671 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.978 1.870 6.809 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.265 0.782 4.050 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.043 0.373 2.915 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.737 -0.662 4.330 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.368 1.860 7.501 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.151 2.863 6.047 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.850 1.232 5.907 1.00 0.70 H new ATOM 637 N GLU A 589 3.458 -0.972 6.472 1.00 0.32 N ATOM 638 CA GLU A 589 3.389 -2.279 7.092 1.00 0.31 C ATOM 639 C GLU A 589 2.082 -2.401 7.858 1.00 0.34 C ATOM 640 O GLU A 589 1.800 -1.601 8.750 1.00 0.45 O ATOM 641 CB GLU A 589 4.581 -2.504 8.030 1.00 0.42 C ATOM 642 CG GLU A 589 4.576 -3.865 8.706 1.00 0.48 C ATOM 643 CD GLU A 589 5.764 -4.069 9.622 1.00 0.79 C ATOM 644 OE1 GLU A 589 5.801 -3.445 10.701 1.00 1.35 O ATOM 645 OE2 GLU A 589 6.666 -4.862 9.273 1.00 1.25 O ATOM 0 H GLU A 589 3.734 -0.217 7.100 1.00 0.32 H new ATOM 0 HA GLU A 589 3.429 -3.042 6.315 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.505 -2.393 7.462 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.582 -1.728 8.795 1.00 0.42 H new ATOM 0 HG2 GLU A 589 3.656 -3.977 9.281 1.00 0.48 H new ATOM 0 HG3 GLU A 589 4.573 -4.644 7.944 1.00 0.48 H new ATOM 652 N VAL A 590 1.282 -3.390 7.500 1.00 0.33 N ATOM 653 CA VAL A 590 0.000 -3.607 8.137 1.00 0.43 C ATOM 654 C VAL A 590 -0.075 -5.022 8.681 1.00 0.43 C ATOM 655 O VAL A 590 0.026 -5.991 7.923 1.00 0.44 O ATOM 656 CB VAL A 590 -1.170 -3.382 7.157 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.502 -3.562 7.862 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.080 -2.007 6.515 1.00 0.64 C ATOM 0 H VAL A 590 1.503 -4.060 6.764 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.088 -2.886 8.949 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.100 -4.129 6.366 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.314 -3.399 7.153 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.568 -4.574 8.263 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.582 -2.843 8.677 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.915 -1.871 5.828 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.118 -1.241 7.289 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.142 -1.922 5.967 1.00 0.64 H new ATOM 668 N ASN A 591 -0.226 -5.123 9.997 1.00 0.51 N ATOM 669 CA ASN A 591 -0.345 -6.403 10.687 1.00 0.58 C ATOM 670 C ASN A 591 0.878 -7.281 10.420 1.00 0.52 C ATOM 671 O ASN A 591 0.770 -8.498 10.270 1.00 0.60 O ATOM 672 CB ASN A 591 -1.624 -7.128 10.266 1.00 0.69 C ATOM 673 CG ASN A 591 -2.026 -8.204 11.255 1.00 1.16 C ATOM 674 OD1 ASN A 591 -1.817 -8.068 12.459 1.00 2.03 O ATOM 675 ND2 ASN A 591 -2.580 -9.292 10.750 1.00 1.55 N ATOM 0 H ASN A 591 -0.270 -4.315 10.619 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.397 -6.205 11.758 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.434 -6.405 10.169 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.478 -7.577 9.283 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -2.851 -10.059 11.365 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -2.736 -9.365 9.745 1.00 1.55 H new ATOM 682 N GLY A 592 2.042 -6.648 10.359 1.00 0.49 N ATOM 683 CA GLY A 592 3.289 -7.372 10.187 1.00 0.54 C ATOM 684 C GLY A 592 3.626 -7.671 8.739 1.00 0.51 C ATOM 685 O GLY A 592 4.647 -8.301 8.459 1.00 0.62 O ATOM 0 H GLY A 592 2.146 -5.636 10.426 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.100 -6.791 10.627 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.233 -8.310 10.739 1.00 0.54 H new ATOM 689 N LYS A 593 2.781 -7.236 7.818 1.00 0.42 N ATOM 690 CA LYS A 593 3.010 -7.491 6.403 1.00 0.46 C ATOM 691 C LYS A 593 3.165 -6.185 5.627 1.00 0.36 C ATOM 692 O LYS A 593 2.560 -5.174 5.968 1.00 0.33 O ATOM 693 CB LYS A 593 1.859 -8.322 5.830 1.00 0.61 C ATOM 694 CG LYS A 593 1.728 -9.703 6.458 1.00 0.82 C ATOM 695 CD LYS A 593 0.547 -10.470 5.887 1.00 1.48 C ATOM 696 CE LYS A 593 0.405 -11.837 6.541 1.00 2.13 C ATOM 697 NZ LYS A 593 0.179 -11.736 8.010 1.00 2.78 N ATOM 0 H LYS A 593 1.933 -6.707 8.023 1.00 0.42 H new ATOM 0 HA LYS A 593 3.939 -8.052 6.300 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.925 -7.778 5.971 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.003 -8.434 4.755 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.645 -10.268 6.289 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.609 -9.602 7.537 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.368 -9.897 6.036 1.00 1.48 H new ATOM 0 HD3 LYS A 593 0.675 -10.591 4.811 1.00 1.48 H new ATOM 0 HE2 LYS A 593 -0.427 -12.373 6.083 1.00 2.13 H new ATOM 0 HE3 LYS A 593 1.304 -12.423 6.353 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 -0.161 -12.649 8.373 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 1.071 -11.487 8.482 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 -0.531 -11.001 8.202 1.00 2.78 H new ATOM 711 N TYR A 594 3.982 -6.214 4.581 1.00 0.43 N ATOM 712 CA TYR A 594 4.287 -5.014 3.819 1.00 0.40 C ATOM 713 C TYR A 594 3.406 -4.906 2.589 1.00 0.39 C ATOM 714 O TYR A 594 3.188 -5.887 1.876 1.00 0.48 O ATOM 715 CB TYR A 594 5.755 -5.010 3.408 1.00 0.53 C ATOM 716 CG TYR A 594 6.696 -5.058 4.584 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.002 -3.907 5.297 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.288 -6.249 4.975 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.875 -3.943 6.365 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.159 -6.294 6.044 1.00 1.45 C ATOM 721 CZ TYR A 594 8.410 -5.151 6.767 1.00 0.92 C ATOM 722 OH TYR A 594 9.325 -5.177 7.793 1.00 1.09 O ATOM 0 H TYR A 594 4.445 -7.058 4.242 1.00 0.43 H new ATOM 0 HA TYR A 594 4.089 -4.152 4.457 1.00 0.40 H new ATOM 0 HB2 TYR A 594 5.948 -5.865 2.761 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.960 -4.114 2.822 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.550 -2.969 5.011 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.064 -7.156 4.434 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.138 -3.033 6.883 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.642 -7.222 6.312 1.00 1.45 H new ATOM 0 HH TYR A 594 8.863 -5.041 8.647 1.00 1.09 H new ATOM 732 N PHE A 595 2.896 -3.708 2.362 1.00 0.34 N ATOM 733 CA PHE A 595 2.054 -3.422 1.209 1.00 0.36 C ATOM 734 C PHE A 595 2.346 -2.015 0.709 1.00 0.34 C ATOM 735 O PHE A 595 2.812 -1.173 1.470 1.00 0.37 O ATOM 736 CB PHE A 595 0.564 -3.497 1.582 1.00 0.42 C ATOM 737 CG PHE A 595 0.117 -4.810 2.163 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.329 -5.829 1.339 1.00 1.30 C ATOM 739 CD2 PHE A 595 0.124 -5.013 3.534 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.757 -7.028 1.869 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.301 -6.212 4.068 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.743 -7.220 3.233 1.00 0.62 C ATOM 0 H PHE A 595 3.053 -2.905 2.971 1.00 0.34 H new ATOM 0 HA PHE A 595 2.271 -4.163 0.439 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.345 -2.706 2.300 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.029 -3.291 0.691 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.342 -5.683 0.269 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.465 -4.226 4.190 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -1.103 -7.815 1.216 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.288 -6.362 5.137 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.078 -8.159 3.650 1.00 0.62 H new ATOM 752 N HIS A 596 2.088 -1.758 -0.566 1.00 0.35 N ATOM 753 CA HIS A 596 2.063 -0.382 -1.037 1.00 0.33 C ATOM 754 C HIS A 596 0.911 0.330 -0.345 1.00 0.31 C ATOM 755 O HIS A 596 -0.225 -0.146 -0.394 1.00 0.38 O ATOM 756 CB HIS A 596 1.842 -0.324 -2.555 1.00 0.39 C ATOM 757 CG HIS A 596 3.056 -0.605 -3.393 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.990 -1.398 -4.520 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.313 -0.137 -3.259 1.00 0.50 C ATOM 760 CE1 HIS A 596 4.210 -1.376 -5.041 1.00 0.53 C ATOM 761 NE2 HIS A 596 5.043 -0.624 -4.313 1.00 0.59 N ATOM 0 H HIS A 596 1.898 -2.465 -1.276 1.00 0.35 H new ATOM 0 HA HIS A 596 3.018 0.093 -0.810 1.00 0.33 H new ATOM 0 HB2 HIS A 596 1.065 -1.041 -2.820 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.464 0.665 -2.813 1.00 0.39 H new ATOM 0 HD1 HIS A 596 2.175 -1.896 -4.877 1.00 0.43 H new ATOM 0 HD2 HIS A 596 4.677 0.502 -2.469 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.495 -1.900 -5.941 1.00 0.53 H new ATOM 769 N SER A 597 1.199 1.464 0.279 1.00 0.30 N ATOM 770 CA SER A 597 0.185 2.222 0.996 1.00 0.32 C ATOM 771 C SER A 597 -0.845 2.763 0.021 1.00 0.33 C ATOM 772 O SER A 597 -2.021 2.894 0.350 1.00 0.42 O ATOM 773 CB SER A 597 0.829 3.353 1.805 1.00 0.38 C ATOM 774 OG SER A 597 1.796 4.044 1.036 1.00 1.13 O ATOM 0 H SER A 597 2.130 1.880 0.303 1.00 0.30 H new ATOM 0 HA SER A 597 -0.322 1.559 1.698 1.00 0.32 H new ATOM 0 HB2 SER A 597 0.060 4.050 2.138 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.297 2.943 2.700 1.00 0.38 H new ATOM 0 HG SER A 597 2.191 4.761 1.575 1.00 1.13 H new ATOM 780 N THR A 598 -0.381 3.062 -1.184 1.00 0.31 N ATOM 781 CA THR A 598 -1.251 3.462 -2.273 1.00 0.36 C ATOM 782 C THR A 598 -2.244 2.340 -2.602 1.00 0.38 C ATOM 783 O THR A 598 -3.439 2.573 -2.788 1.00 0.47 O ATOM 784 CB THR A 598 -0.400 3.820 -3.516 1.00 0.45 C ATOM 785 OG1 THR A 598 0.473 4.909 -3.196 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.263 4.196 -4.712 1.00 1.33 C ATOM 0 H THR A 598 0.608 3.033 -1.431 1.00 0.31 H new ATOM 0 HA THR A 598 -1.820 4.341 -1.971 1.00 0.36 H new ATOM 0 HB THR A 598 0.177 2.937 -3.790 1.00 0.45 H new ATOM 0 HG1 THR A 598 0.282 5.666 -3.788 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.623 4.439 -5.560 1.00 1.33 H new ATOM 0 HG22 THR A 598 -1.908 3.357 -4.973 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.876 5.061 -4.460 1.00 1.33 H new ATOM 794 N CYS A 599 -1.738 1.113 -2.637 1.00 0.40 N ATOM 795 CA CYS A 599 -2.563 -0.047 -2.941 1.00 0.52 C ATOM 796 C CYS A 599 -3.454 -0.419 -1.758 1.00 0.59 C ATOM 797 O CYS A 599 -4.533 -0.970 -1.942 1.00 0.81 O ATOM 798 CB CYS A 599 -1.688 -1.228 -3.342 1.00 0.65 C ATOM 799 SG CYS A 599 -0.657 -0.908 -4.811 1.00 0.80 S ATOM 0 H CYS A 599 -0.757 0.897 -2.458 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.211 0.211 -3.778 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.041 -1.491 -2.505 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.324 -2.091 -3.536 1.00 0.65 H new ATOM 0 HG CYS A 599 -0.558 -1.995 -5.517 1.00 0.80 H new ATOM 804 N TYR A 600 -2.984 -0.150 -0.544 1.00 0.72 N ATOM 805 CA TYR A 600 -3.773 -0.415 0.657 1.00 0.76 C ATOM 806 C TYR A 600 -5.082 0.370 0.603 1.00 0.92 C ATOM 807 O TYR A 600 -6.129 -0.107 1.038 1.00 1.32 O ATOM 808 CB TYR A 600 -2.972 -0.053 1.916 1.00 1.23 C ATOM 809 CG TYR A 600 -3.697 -0.332 3.217 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.302 0.695 3.930 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.787 -1.625 3.723 1.00 1.81 C ATOM 812 CE1 TYR A 600 -4.974 0.443 5.112 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.456 -1.882 4.905 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.004 -0.844 5.619 1.00 1.34 C ATOM 815 OH TYR A 600 -5.721 -1.103 6.767 1.00 1.50 O ATOM 0 H TYR A 600 -2.063 0.250 -0.365 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.007 -1.479 0.700 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.035 -0.610 1.909 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.714 1.005 1.877 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.247 1.706 3.555 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.327 -2.440 3.184 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.472 1.245 5.636 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.548 -2.896 5.266 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.644 -2.053 6.993 1.00 1.50 H new ATOM 825 N HIS A 601 -5.012 1.573 0.046 1.00 1.32 N ATOM 826 CA HIS A 601 -6.195 2.407 -0.142 1.00 2.05 C ATOM 827 C HIS A 601 -7.090 1.829 -1.245 1.00 2.31 C ATOM 828 O HIS A 601 -8.312 1.978 -1.214 1.00 2.87 O ATOM 829 CB HIS A 601 -5.772 3.841 -0.479 1.00 2.65 C ATOM 830 CG HIS A 601 -6.916 4.797 -0.647 1.00 3.21 C ATOM 831 ND1 HIS A 601 -7.462 5.462 0.423 1.00 3.75 N ATOM 832 CD2 HIS A 601 -7.576 5.156 -1.774 1.00 3.78 C ATOM 833 CE1 HIS A 601 -8.435 6.209 -0.073 1.00 4.41 C ATOM 834 NE2 HIS A 601 -8.542 6.058 -1.401 1.00 4.52 N ATOM 0 H HIS A 601 -4.145 1.995 -0.285 1.00 1.32 H new ATOM 0 HA HIS A 601 -6.770 2.421 0.784 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.118 4.210 0.311 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -5.186 3.828 -1.398 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -7.380 4.801 -2.775 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -9.064 6.859 0.518 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -9.211 6.523 -2.015 1.00 4.52 H new ATOM 842 N GLU A 602 -6.468 1.149 -2.200 1.00 2.11 N ATOM 843 CA GLU A 602 -7.184 0.510 -3.308 1.00 2.52 C ATOM 844 C GLU A 602 -8.149 -0.565 -2.796 1.00 2.51 C ATOM 845 O GLU A 602 -9.256 -0.717 -3.313 1.00 3.03 O ATOM 846 CB GLU A 602 -6.143 -0.087 -4.277 1.00 2.62 C ATOM 847 CG GLU A 602 -6.535 -1.396 -4.956 1.00 2.43 C ATOM 848 CD GLU A 602 -7.495 -1.217 -6.113 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.496 -1.955 -6.185 1.00 3.38 O ATOM 850 OE2 GLU A 602 -7.275 -0.302 -6.939 1.00 3.85 O ATOM 0 H GLU A 602 -5.456 1.022 -2.233 1.00 2.11 H new ATOM 0 HA GLU A 602 -7.789 1.250 -3.832 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -5.931 0.651 -5.050 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -5.216 -0.249 -3.728 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.634 -1.892 -5.316 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.989 -2.057 -4.217 1.00 2.43 H new ATOM 857 N THR A 603 -7.735 -1.287 -1.761 1.00 2.11 N ATOM 858 CA THR A 603 -8.558 -2.355 -1.197 1.00 2.36 C ATOM 859 C THR A 603 -9.481 -1.818 -0.096 1.00 2.86 C ATOM 860 O THR A 603 -10.255 -2.573 0.498 1.00 3.30 O ATOM 861 CB THR A 603 -7.694 -3.521 -0.648 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.521 -4.654 -0.347 1.00 2.46 O ATOM 863 CG2 THR A 603 -6.934 -3.110 0.607 1.00 2.65 C ATOM 0 H THR A 603 -6.837 -1.154 -1.295 1.00 2.11 H new ATOM 0 HA THR A 603 -9.172 -2.745 -2.009 1.00 2.36 H new ATOM 0 HB THR A 603 -6.972 -3.784 -1.421 1.00 2.18 H new ATOM 0 HG1 THR A 603 -9.370 -4.347 0.034 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.339 -3.951 0.964 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.276 -2.272 0.376 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.642 -2.812 1.380 1.00 2.65 H new