USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=20 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 -137:sc= 2.01 USER MOD Set 1.2: A 567 CYS SG : rot -101:sc= 1.86 USER MOD Set 1.3: A 596 HIS :FLIP no HD1:sc= -0.307 F(o=3.2,f=4.1) USER MOD Set 1.4: A 599 CYS SG : rot 161:sc= 0.509! USER MOD Single : A 549 LYS NZ :NH3+ -121:sc= -0.0532 (180deg=-0.895) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 560 MET CE :methyl -156:sc= -0.196 (180deg=-0.999) USER MOD Single : A 563 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 163:sc= -0.076 (180deg=-0.342) USER MOD Single : A 570 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 30:sc= -0.127 USER MOD Single : A 579 SER OG : rot -64:sc= 0.107 USER MOD Single : A 585 LYS NZ :NH3+ 130:sc= -0.076 (180deg=-0.473) USER MOD Single : A 586 ASN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 587 THR OG1 : rot -120:sc= -0.791 USER MOD Single : A 591 ASN : amide:sc= -0.0569 K(o=-0.057,f=-1.2!) USER MOD Single : A 593 LYS NZ :NH3+ -159:sc= -0.134 (180deg=-0.644) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 603 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.998 9.935 0.712 1.00 3.09 N ATOM 2 CA GLY A 548 5.221 9.703 -0.030 1.00 3.16 C ATOM 3 C GLY A 548 6.345 9.252 0.871 1.00 2.99 C ATOM 4 O GLY A 548 7.497 9.167 0.445 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.044 8.948 -0.796 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.513 10.618 -0.545 1.00 3.16 H new ATOM 8 N LYS A 549 6.009 8.972 2.126 1.00 2.86 N ATOM 9 CA LYS A 549 6.985 8.473 3.082 1.00 2.83 C ATOM 10 C LYS A 549 7.406 7.064 2.703 1.00 2.11 C ATOM 11 O LYS A 549 6.629 6.311 2.112 1.00 1.90 O ATOM 12 CB LYS A 549 6.429 8.497 4.511 1.00 3.31 C ATOM 13 CG LYS A 549 6.184 9.899 5.049 1.00 4.11 C ATOM 14 CD LYS A 549 6.021 9.925 6.573 1.00 4.62 C ATOM 15 CE LYS A 549 4.754 9.222 7.048 1.00 5.30 C ATOM 16 NZ LYS A 549 4.932 7.750 7.213 1.00 5.90 N ATOM 0 H LYS A 549 5.068 9.083 2.503 1.00 2.86 H new ATOM 0 HA LYS A 549 7.856 9.128 3.053 1.00 2.83 H new ATOM 0 HB2 LYS A 549 5.493 7.939 4.537 1.00 3.31 H new ATOM 0 HB3 LYS A 549 7.126 7.981 5.171 1.00 3.31 H new ATOM 0 HG2 LYS A 549 7.016 10.544 4.765 1.00 4.11 H new ATOM 0 HG3 LYS A 549 5.288 10.311 4.584 1.00 4.11 H new ATOM 0 HD2 LYS A 549 6.888 9.451 7.034 1.00 4.62 H new ATOM 0 HD3 LYS A 549 6.005 10.960 6.914 1.00 4.62 H new ATOM 0 HE2 LYS A 549 4.440 9.653 7.999 1.00 5.30 H new ATOM 0 HE3 LYS A 549 3.952 9.408 6.333 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 4.258 7.248 6.600 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 5.903 7.486 6.950 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 4.759 7.488 8.205 1.00 5.90 H new ATOM 30 N TYR A 550 8.632 6.722 3.032 1.00 1.94 N ATOM 31 CA TYR A 550 9.189 5.440 2.657 1.00 1.39 C ATOM 32 C TYR A 550 9.465 4.602 3.891 1.00 1.35 C ATOM 33 O TYR A 550 9.571 5.125 4.999 1.00 1.69 O ATOM 34 CB TYR A 550 10.477 5.630 1.850 1.00 1.47 C ATOM 35 CG TYR A 550 11.663 6.110 2.666 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.542 5.200 3.237 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.905 7.466 2.860 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.628 5.624 3.979 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.990 7.897 3.603 1.00 2.61 C ATOM 40 CZ TYR A 550 13.848 6.973 4.159 1.00 2.43 C ATOM 41 OH TYR A 550 14.931 7.401 4.898 1.00 2.79 O ATOM 0 H TYR A 550 9.267 7.319 3.563 1.00 1.94 H new ATOM 0 HA TYR A 550 8.462 4.918 2.035 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.737 4.684 1.376 1.00 1.47 H new ATOM 0 HB3 TYR A 550 10.288 6.346 1.050 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.374 4.142 3.099 1.00 2.03 H new ATOM 0 HD2 TYR A 550 11.236 8.193 2.424 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.302 4.902 4.416 1.00 2.32 H new ATOM 0 HE2 TYR A 550 13.164 8.953 3.747 1.00 2.61 H new ATOM 0 HH TYR A 550 14.941 8.381 4.927 1.00 2.79 H new ATOM 51 N VAL A 551 9.582 3.306 3.689 1.00 1.06 N ATOM 52 CA VAL A 551 9.935 2.393 4.757 1.00 1.12 C ATOM 53 C VAL A 551 11.258 1.728 4.406 1.00 0.95 C ATOM 54 O VAL A 551 11.461 1.315 3.270 1.00 0.76 O ATOM 55 CB VAL A 551 8.851 1.310 4.960 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.231 0.349 6.080 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.497 1.948 5.242 1.00 1.44 C ATOM 0 H VAL A 551 9.436 2.857 2.785 1.00 1.06 H new ATOM 0 HA VAL A 551 10.019 2.957 5.686 1.00 1.12 H new ATOM 0 HB VAL A 551 8.779 0.737 4.036 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.448 -0.400 6.198 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.171 -0.144 5.833 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.346 0.903 7.012 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.749 1.168 5.382 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.562 2.554 6.145 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.210 2.579 4.401 1.00 1.44 H new ATOM 67 N VAL A 552 12.163 1.676 5.371 1.00 1.09 N ATOM 68 CA VAL A 552 13.487 1.114 5.152 1.00 1.03 C ATOM 69 C VAL A 552 13.375 -0.351 4.774 1.00 1.04 C ATOM 70 O VAL A 552 12.609 -1.091 5.392 1.00 1.24 O ATOM 71 CB VAL A 552 14.360 1.244 6.415 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.790 0.800 6.142 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.327 2.667 6.943 1.00 1.38 C ATOM 0 H VAL A 552 12.003 2.018 6.319 1.00 1.09 H new ATOM 0 HA VAL A 552 13.956 1.671 4.341 1.00 1.03 H new ATOM 0 HB VAL A 552 13.948 0.585 7.179 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.383 0.903 7.051 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.793 -0.242 5.823 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.220 1.421 5.356 1.00 1.21 H new ATOM 0 HG21 VAL A 552 14.949 2.739 7.835 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.706 3.347 6.180 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.301 2.938 7.193 1.00 1.38 H new ATOM 83 N VAL A 553 14.123 -0.762 3.753 1.00 0.91 N ATOM 84 CA VAL A 553 14.085 -2.142 3.307 1.00 1.01 C ATOM 85 C VAL A 553 14.548 -3.057 4.433 1.00 1.28 C ATOM 86 O VAL A 553 15.677 -2.946 4.915 1.00 1.38 O ATOM 87 CB VAL A 553 14.969 -2.369 2.062 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.959 -3.831 1.641 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.517 -1.486 0.910 1.00 0.77 C ATOM 0 H VAL A 553 14.756 -0.161 3.226 1.00 0.91 H new ATOM 0 HA VAL A 553 13.056 -2.374 3.033 1.00 1.01 H new ATOM 0 HB VAL A 553 15.991 -2.097 2.328 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.590 -3.961 0.762 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.340 -4.447 2.456 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.939 -4.134 1.404 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.155 -1.663 0.044 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.484 -1.722 0.655 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.588 -0.439 1.205 1.00 0.77 H new ATOM 99 N PRO A 554 13.663 -3.961 4.866 1.00 1.48 N ATOM 100 CA PRO A 554 13.946 -4.887 5.959 1.00 1.79 C ATOM 101 C PRO A 554 15.143 -5.781 5.678 1.00 1.89 C ATOM 102 O PRO A 554 15.276 -6.338 4.585 1.00 1.85 O ATOM 103 CB PRO A 554 12.676 -5.741 6.051 1.00 1.98 C ATOM 104 CG PRO A 554 11.613 -4.932 5.395 1.00 1.83 C ATOM 105 CD PRO A 554 12.299 -4.113 4.341 1.00 1.49 C ATOM 0 HA PRO A 554 14.192 -4.351 6.875 1.00 1.79 H new ATOM 0 HB2 PRO A 554 12.808 -6.699 5.548 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.422 -5.958 7.088 1.00 1.98 H new ATOM 0 HG2 PRO A 554 10.851 -5.575 4.954 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.109 -4.291 6.119 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.294 -4.616 3.374 1.00 1.49 H new ATOM 0 HD3 PRO A 554 11.812 -3.148 4.201 1.00 1.49 H new ATOM 182 N MET A 560 15.454 -8.423 -0.429 1.00 1.49 N ATOM 183 CA MET A 560 15.256 -6.968 -0.408 1.00 1.29 C ATOM 184 C MET A 560 14.005 -6.567 -1.185 1.00 1.12 C ATOM 185 O MET A 560 13.846 -5.406 -1.570 1.00 1.23 O ATOM 186 CB MET A 560 16.476 -6.240 -0.985 1.00 1.34 C ATOM 187 CG MET A 560 17.766 -6.503 -0.225 1.00 1.59 C ATOM 188 SD MET A 560 19.205 -5.763 -1.023 1.00 2.25 S ATOM 189 CE MET A 560 19.193 -6.610 -2.606 1.00 2.61 C ATOM 0 HA MET A 560 15.128 -6.675 0.634 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.610 -6.542 -2.024 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.279 -5.168 -0.988 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.674 -6.109 0.787 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.918 -7.579 -0.136 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.197 -6.604 -3.030 1.00 2.61 H new ATOM 0 HE2 MET A 560 18.865 -7.640 -2.465 1.00 2.61 H new ATOM 0 HE3 MET A 560 18.510 -6.101 -3.286 1.00 2.61 H new ATOM 199 N ALA A 561 13.120 -7.531 -1.409 1.00 0.94 N ATOM 200 CA ALA A 561 11.917 -7.299 -2.194 1.00 0.77 C ATOM 201 C ALA A 561 10.740 -8.118 -1.669 1.00 0.73 C ATOM 202 O ALA A 561 10.933 -9.141 -1.006 1.00 0.95 O ATOM 203 CB ALA A 561 12.175 -7.638 -3.654 1.00 0.94 C ATOM 0 H ALA A 561 13.215 -8.483 -1.056 1.00 0.94 H new ATOM 0 HA ALA A 561 11.658 -6.244 -2.106 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.269 -7.461 -4.234 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.979 -7.010 -4.037 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.462 -8.686 -3.739 1.00 0.94 H new ATOM 209 N PHE A 562 9.529 -7.652 -1.966 1.00 0.55 N ATOM 210 CA PHE A 562 8.307 -8.400 -1.682 1.00 0.57 C ATOM 211 C PHE A 562 7.338 -8.182 -2.838 1.00 0.47 C ATOM 212 O PHE A 562 7.453 -7.192 -3.550 1.00 0.43 O ATOM 213 CB PHE A 562 7.664 -7.951 -0.357 1.00 0.65 C ATOM 214 CG PHE A 562 6.952 -6.623 -0.410 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.576 -6.547 -0.544 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.677 -5.443 -0.337 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.937 -5.319 -0.607 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.047 -4.217 -0.395 1.00 0.90 C ATOM 219 CZ PHE A 562 5.597 -4.193 -0.492 1.00 0.63 C ATOM 0 H PHE A 562 9.368 -6.748 -2.409 1.00 0.55 H new ATOM 0 HA PHE A 562 8.549 -9.458 -1.579 1.00 0.57 H new ATOM 0 HB2 PHE A 562 6.954 -8.714 -0.039 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.440 -7.900 0.407 1.00 0.65 H new ATOM 0 HD1 PHE A 562 4.994 -7.455 -0.600 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.751 -5.484 -0.233 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.868 -5.289 -0.755 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.616 -3.299 -0.369 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.067 -3.252 -0.469 1.00 0.63 H new ATOM 229 N LYS A 563 6.396 -9.085 -3.043 1.00 0.54 N ATOM 230 CA LYS A 563 5.469 -8.923 -4.155 1.00 0.52 C ATOM 231 C LYS A 563 4.145 -8.349 -3.665 1.00 0.45 C ATOM 232 O LYS A 563 3.553 -8.854 -2.715 1.00 0.54 O ATOM 233 CB LYS A 563 5.246 -10.249 -4.883 1.00 0.71 C ATOM 234 CG LYS A 563 4.435 -10.096 -6.162 1.00 0.80 C ATOM 235 CD LYS A 563 4.329 -11.403 -6.932 1.00 1.01 C ATOM 236 CE LYS A 563 5.694 -12.031 -7.180 1.00 1.60 C ATOM 237 NZ LYS A 563 5.593 -13.278 -7.984 1.00 2.18 N ATOM 0 H LYS A 563 6.252 -9.918 -2.473 1.00 0.54 H new ATOM 0 HA LYS A 563 5.910 -8.222 -4.864 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.212 -10.692 -5.123 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.734 -10.942 -4.215 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.435 -9.739 -5.916 1.00 0.80 H new ATOM 0 HG3 LYS A 563 4.897 -9.339 -6.796 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.704 -12.102 -6.376 1.00 1.01 H new ATOM 0 HD3 LYS A 563 3.834 -11.223 -7.886 1.00 1.01 H new ATOM 0 HE2 LYS A 563 6.334 -11.316 -7.698 1.00 1.60 H new ATOM 0 HE3 LYS A 563 6.171 -12.252 -6.225 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 6.543 -13.674 -8.131 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.003 -13.970 -7.479 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 5.162 -13.063 -8.906 1.00 2.18 H new ATOM 251 N CYS A 564 3.706 -7.277 -4.310 1.00 0.35 N ATOM 252 CA CYS A 564 2.453 -6.624 -3.971 1.00 0.33 C ATOM 253 C CYS A 564 1.270 -7.481 -4.413 1.00 0.33 C ATOM 254 O CYS A 564 1.087 -7.733 -5.600 1.00 0.36 O ATOM 255 CB CYS A 564 2.404 -5.260 -4.642 1.00 0.34 C ATOM 256 SG CYS A 564 0.903 -4.298 -4.347 1.00 0.41 S ATOM 0 H CYS A 564 4.209 -6.838 -5.081 1.00 0.35 H new ATOM 0 HA CYS A 564 2.391 -6.496 -2.890 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.260 -4.677 -4.303 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.519 -5.399 -5.717 1.00 0.34 H new ATOM 0 HG CYS A 564 0.513 -3.750 -5.460 1.00 0.41 H new ATOM 261 N PRO A 565 0.448 -7.918 -3.454 1.00 0.35 N ATOM 262 CA PRO A 565 -0.651 -8.855 -3.709 1.00 0.39 C ATOM 263 C PRO A 565 -1.833 -8.245 -4.468 1.00 0.41 C ATOM 264 O PRO A 565 -2.544 -8.950 -5.181 1.00 0.49 O ATOM 265 CB PRO A 565 -1.081 -9.287 -2.302 1.00 0.44 C ATOM 266 CG PRO A 565 -0.655 -8.185 -1.400 1.00 0.63 C ATOM 267 CD PRO A 565 0.541 -7.536 -2.036 1.00 0.39 C ATOM 0 HA PRO A 565 -0.324 -9.671 -4.353 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.159 -9.441 -2.251 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.611 -10.229 -2.020 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -1.460 -7.463 -1.266 1.00 0.63 H new ATOM 0 HG3 PRO A 565 -0.405 -8.570 -0.412 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.519 -6.453 -1.913 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.470 -7.889 -1.589 1.00 0.39 H new ATOM 275 N ILE A 566 -2.043 -6.940 -4.332 1.00 0.42 N ATOM 276 CA ILE A 566 -3.235 -6.316 -4.881 1.00 0.49 C ATOM 277 C ILE A 566 -3.091 -6.002 -6.375 1.00 0.45 C ATOM 278 O ILE A 566 -3.933 -6.402 -7.176 1.00 0.56 O ATOM 279 CB ILE A 566 -3.590 -5.041 -4.091 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.802 -5.408 -2.617 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.827 -4.366 -4.672 1.00 0.68 C ATOM 282 CD1 ILE A 566 -4.066 -4.226 -1.715 1.00 0.94 C ATOM 0 H ILE A 566 -1.409 -6.302 -3.851 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.049 -7.034 -4.781 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.768 -4.329 -4.168 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.641 -6.101 -2.544 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.920 -5.936 -2.256 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -5.056 -3.469 -4.097 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.639 -4.093 -5.710 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.672 -5.053 -4.625 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -4.204 -4.573 -0.691 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -3.218 -3.542 -1.755 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.966 -3.709 -2.047 1.00 0.94 H new ATOM 294 N CYS A 567 -2.023 -5.308 -6.754 1.00 0.40 N ATOM 295 CA CYS A 567 -1.817 -4.961 -8.164 1.00 0.43 C ATOM 296 C CYS A 567 -0.734 -5.844 -8.788 1.00 0.38 C ATOM 297 O CYS A 567 -0.395 -5.699 -9.962 1.00 0.45 O ATOM 298 CB CYS A 567 -1.509 -3.466 -8.339 1.00 0.59 C ATOM 299 SG CYS A 567 0.019 -2.897 -7.531 1.00 0.70 S ATOM 0 H CYS A 567 -1.295 -4.977 -6.120 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.748 -5.154 -8.697 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.442 -3.246 -9.405 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.346 -2.889 -7.946 1.00 0.59 H new ATOM 0 HG CYS A 567 -0.277 -2.296 -6.417 1.00 0.70 H new ATOM 304 N LYS A 568 -0.197 -6.756 -7.973 1.00 0.37 N ATOM 305 CA LYS A 568 0.625 -7.873 -8.444 1.00 0.44 C ATOM 306 C LYS A 568 1.996 -7.445 -8.974 1.00 0.49 C ATOM 307 O LYS A 568 2.565 -8.118 -9.833 1.00 0.62 O ATOM 308 CB LYS A 568 -0.132 -8.669 -9.509 1.00 0.55 C ATOM 309 CG LYS A 568 -1.504 -9.137 -9.050 1.00 1.14 C ATOM 310 CD LYS A 568 -2.209 -9.915 -10.140 1.00 1.37 C ATOM 311 CE LYS A 568 -1.550 -11.261 -10.385 1.00 2.17 C ATOM 312 NZ LYS A 568 -1.633 -12.145 -9.190 1.00 2.71 N ATOM 0 H LYS A 568 -0.322 -6.739 -6.961 1.00 0.37 H new ATOM 0 HA LYS A 568 0.818 -8.502 -7.575 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.246 -8.052 -10.401 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.463 -9.536 -9.795 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.400 -9.761 -8.163 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -2.108 -8.276 -8.765 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -3.252 -10.066 -9.863 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -2.205 -9.334 -11.062 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.029 -11.751 -11.233 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -0.504 -11.110 -10.653 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -1.442 -13.128 -9.471 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -0.929 -11.844 -8.486 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -2.585 -12.082 -8.777 1.00 2.71 H new ATOM 326 N GLU A 569 2.544 -6.351 -8.455 1.00 0.48 N ATOM 327 CA GLU A 569 3.883 -5.934 -8.846 1.00 0.61 C ATOM 328 C GLU A 569 4.888 -6.326 -7.775 1.00 0.54 C ATOM 329 O GLU A 569 4.657 -6.090 -6.591 1.00 0.52 O ATOM 330 CB GLU A 569 3.927 -4.421 -9.049 1.00 0.83 C ATOM 331 CG GLU A 569 3.118 -3.939 -10.233 1.00 1.39 C ATOM 332 CD GLU A 569 3.981 -3.663 -11.443 1.00 2.55 C ATOM 333 OE1 GLU A 569 4.154 -2.485 -11.803 1.00 3.15 O ATOM 334 OE2 GLU A 569 4.504 -4.632 -12.032 1.00 3.34 O ATOM 0 H GLU A 569 2.088 -5.746 -7.772 1.00 0.48 H new ATOM 0 HA GLU A 569 4.139 -6.431 -9.782 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.559 -3.932 -8.147 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.964 -4.111 -9.179 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.368 -4.688 -10.487 1.00 1.39 H new ATOM 0 HG3 GLU A 569 2.581 -3.031 -9.958 1.00 1.39 H new ATOM 341 N THR A 570 5.996 -6.918 -8.193 1.00 0.68 N ATOM 342 CA THR A 570 7.091 -7.207 -7.285 1.00 0.68 C ATOM 343 C THR A 570 7.776 -5.905 -6.882 1.00 0.66 C ATOM 344 O THR A 570 8.308 -5.187 -7.727 1.00 0.82 O ATOM 345 CB THR A 570 8.123 -8.158 -7.928 1.00 0.89 C ATOM 346 OG1 THR A 570 7.475 -9.357 -8.375 1.00 1.01 O ATOM 347 CG2 THR A 570 9.231 -8.515 -6.942 1.00 0.95 C ATOM 0 H THR A 570 6.159 -7.208 -9.157 1.00 0.68 H new ATOM 0 HA THR A 570 6.680 -7.701 -6.405 1.00 0.68 H new ATOM 0 HB THR A 570 8.569 -7.644 -8.779 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.137 -9.954 -8.783 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.943 -9.186 -7.422 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.744 -7.606 -6.627 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.798 -9.008 -6.071 1.00 0.95 H new ATOM 355 N VAL A 571 7.752 -5.604 -5.596 1.00 0.55 N ATOM 356 CA VAL A 571 8.298 -4.360 -5.091 1.00 0.60 C ATOM 357 C VAL A 571 9.758 -4.534 -4.712 1.00 0.70 C ATOM 358 O VAL A 571 10.091 -5.298 -3.807 1.00 0.72 O ATOM 359 CB VAL A 571 7.525 -3.864 -3.855 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.993 -2.472 -3.451 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.029 -3.878 -4.119 1.00 0.63 C ATOM 0 H VAL A 571 7.356 -6.211 -4.878 1.00 0.55 H new ATOM 0 HA VAL A 571 8.204 -3.623 -5.888 1.00 0.60 H new ATOM 0 HB VAL A 571 7.729 -4.542 -3.027 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.434 -2.140 -2.576 1.00 0.73 H new ATOM 0 HG12 VAL A 571 9.056 -2.500 -3.213 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.824 -1.778 -4.274 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.500 -3.524 -3.234 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.802 -3.226 -4.962 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.710 -4.894 -4.350 1.00 0.63 H new ATOM 371 N THR A 572 10.614 -3.822 -5.413 1.00 0.95 N ATOM 372 CA THR A 572 12.028 -3.795 -5.110 1.00 1.07 C ATOM 373 C THR A 572 12.375 -2.457 -4.479 1.00 1.19 C ATOM 374 O THR A 572 11.635 -1.486 -4.648 1.00 1.59 O ATOM 375 CB THR A 572 12.873 -4.009 -6.380 1.00 1.52 C ATOM 376 OG1 THR A 572 12.453 -3.101 -7.405 1.00 1.89 O ATOM 377 CG2 THR A 572 12.744 -5.439 -6.883 1.00 1.74 C ATOM 0 H THR A 572 10.348 -3.245 -6.211 1.00 0.95 H new ATOM 0 HA THR A 572 12.253 -4.605 -4.417 1.00 1.07 H new ATOM 0 HB THR A 572 13.917 -3.821 -6.130 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.996 -3.241 -8.209 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.350 -5.565 -7.780 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.089 -6.128 -6.112 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.700 -5.650 -7.117 1.00 1.74 H new ATOM 385 N GLY A 573 13.483 -2.388 -3.770 1.00 1.22 N ATOM 386 CA GLY A 573 13.839 -1.153 -3.122 1.00 1.36 C ATOM 387 C GLY A 573 15.257 -0.758 -3.425 1.00 1.72 C ATOM 388 O GLY A 573 16.092 -1.605 -3.740 1.00 2.20 O ATOM 0 H GLY A 573 14.138 -3.158 -3.632 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.163 -0.362 -3.448 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.712 -1.257 -2.044 1.00 1.36 H new ATOM 392 N VAL A 574 15.519 0.532 -3.341 1.00 1.77 N ATOM 393 CA VAL A 574 16.813 1.078 -3.706 1.00 2.23 C ATOM 394 C VAL A 574 17.500 1.648 -2.474 1.00 2.02 C ATOM 395 O VAL A 574 16.840 2.049 -1.516 1.00 1.69 O ATOM 396 CB VAL A 574 16.664 2.186 -4.781 1.00 2.72 C ATOM 397 CG1 VAL A 574 18.019 2.638 -5.301 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.790 1.713 -5.932 1.00 2.97 C ATOM 0 H VAL A 574 14.846 1.228 -3.020 1.00 1.77 H new ATOM 0 HA VAL A 574 17.419 0.273 -4.122 1.00 2.23 H new ATOM 0 HB VAL A 574 16.180 3.039 -4.305 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.880 3.415 -6.053 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.612 3.033 -4.476 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.539 1.790 -5.747 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.701 2.508 -6.672 1.00 2.97 H new ATOM 0 HG22 VAL A 574 16.241 0.835 -6.395 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.800 1.456 -5.555 1.00 2.97 H new ATOM 408 N TYR A 575 18.817 1.648 -2.488 1.00 2.33 N ATOM 409 CA TYR A 575 19.580 2.223 -1.403 1.00 2.23 C ATOM 410 C TYR A 575 19.716 3.725 -1.599 1.00 2.39 C ATOM 411 O TYR A 575 20.213 4.181 -2.632 1.00 2.82 O ATOM 412 CB TYR A 575 20.963 1.565 -1.331 1.00 2.60 C ATOM 413 CG TYR A 575 21.846 2.118 -0.242 1.00 2.58 C ATOM 414 CD1 TYR A 575 23.095 2.650 -0.538 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.432 2.110 1.083 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.907 3.159 0.455 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.237 2.617 2.080 1.00 2.73 C ATOM 418 CZ TYR A 575 23.474 3.139 1.763 1.00 2.73 C ATOM 419 OH TYR A 575 24.282 3.643 2.758 1.00 2.89 O ATOM 0 H TYR A 575 19.381 1.255 -3.241 1.00 2.33 H new ATOM 0 HA TYR A 575 19.057 2.042 -0.464 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.837 0.494 -1.174 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.465 1.690 -2.291 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.436 2.665 -1.563 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.465 1.701 1.336 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.875 3.570 0.209 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.901 2.606 3.106 1.00 2.73 H new ATOM 0 HH TYR A 575 24.842 4.360 2.393 1.00 2.89 H new ATOM 429 N ASP A 576 19.262 4.493 -0.620 1.00 2.18 N ATOM 430 CA ASP A 576 19.436 5.931 -0.656 1.00 2.47 C ATOM 431 C ASP A 576 20.733 6.281 0.048 1.00 2.58 C ATOM 432 O ASP A 576 20.878 6.091 1.258 1.00 2.48 O ATOM 433 CB ASP A 576 18.254 6.645 -0.004 1.00 2.55 C ATOM 434 CG ASP A 576 18.354 8.149 -0.138 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.959 8.788 0.747 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.836 8.698 -1.134 1.00 3.31 O ATOM 0 H ASP A 576 18.773 4.144 0.204 1.00 2.18 H new ATOM 0 HA ASP A 576 19.480 6.264 -1.693 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.326 6.301 -0.461 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.207 6.378 1.052 1.00 2.55 H new ATOM 441 N GLU A 577 21.682 6.771 -0.726 1.00 3.04 N ATOM 442 CA GLU A 577 23.045 6.935 -0.258 1.00 3.38 C ATOM 443 C GLU A 577 23.176 8.041 0.782 1.00 3.38 C ATOM 444 O GLU A 577 23.956 7.914 1.725 1.00 3.60 O ATOM 445 CB GLU A 577 23.973 7.196 -1.438 1.00 4.06 C ATOM 446 CG GLU A 577 23.971 6.060 -2.447 1.00 4.31 C ATOM 447 CD GLU A 577 24.915 6.298 -3.598 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.484 6.856 -4.630 1.00 5.59 O ATOM 449 OE2 GLU A 577 26.094 5.921 -3.484 1.00 5.47 O ATOM 0 H GLU A 577 21.532 7.065 -1.691 1.00 3.04 H new ATOM 0 HA GLU A 577 23.335 6.006 0.233 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.672 8.118 -1.935 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.988 7.348 -1.070 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.246 5.133 -1.944 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.961 5.926 -2.834 1.00 4.31 H new ATOM 456 N GLU A 578 22.400 9.110 0.631 1.00 3.37 N ATOM 457 CA GLU A 578 22.534 10.263 1.514 1.00 3.52 C ATOM 458 C GLU A 578 21.927 9.992 2.885 1.00 3.20 C ATOM 459 O GLU A 578 22.444 10.454 3.901 1.00 3.42 O ATOM 460 CB GLU A 578 21.900 11.513 0.900 1.00 3.97 C ATOM 461 CG GLU A 578 22.128 12.758 1.743 1.00 4.38 C ATOM 462 CD GLU A 578 21.522 14.005 1.144 1.00 4.75 C ATOM 463 OE1 GLU A 578 20.286 14.163 1.226 1.00 5.11 O ATOM 464 OE2 GLU A 578 22.280 14.851 0.623 1.00 5.00 O ATOM 0 H GLU A 578 21.680 9.202 -0.086 1.00 3.37 H new ATOM 0 HA GLU A 578 23.602 10.442 1.640 1.00 3.52 H new ATOM 0 HB2 GLU A 578 22.312 11.673 -0.096 1.00 3.97 H new ATOM 0 HB3 GLU A 578 20.829 11.351 0.780 1.00 3.97 H new ATOM 0 HG2 GLU A 578 21.707 12.598 2.735 1.00 4.38 H new ATOM 0 HG3 GLU A 578 23.200 12.909 1.872 1.00 4.38 H new ATOM 471 N SER A 579 20.840 9.241 2.919 1.00 2.95 N ATOM 472 CA SER A 579 20.199 8.914 4.182 1.00 2.96 C ATOM 473 C SER A 579 20.898 7.731 4.845 1.00 2.69 C ATOM 474 O SER A 579 20.870 7.583 6.071 1.00 3.05 O ATOM 475 CB SER A 579 18.715 8.612 3.973 1.00 3.28 C ATOM 476 OG SER A 579 18.542 7.538 3.068 1.00 3.06 O ATOM 0 H SER A 579 20.385 8.849 2.095 1.00 2.95 H new ATOM 0 HA SER A 579 20.282 9.778 4.842 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.251 8.366 4.928 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.209 9.499 3.592 1.00 3.28 H new ATOM 0 HG SER A 579 18.882 7.796 2.186 1.00 3.06 H new ATOM 482 N GLY A 580 21.553 6.916 4.022 1.00 2.44 N ATOM 483 CA GLY A 580 22.313 5.786 4.525 1.00 2.53 C ATOM 484 C GLY A 580 21.446 4.586 4.840 1.00 2.23 C ATOM 485 O GLY A 580 21.850 3.703 5.599 1.00 2.60 O ATOM 0 H GLY A 580 21.570 7.020 3.007 1.00 2.44 H new ATOM 0 HA2 GLY A 580 23.063 5.502 3.787 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.849 6.087 5.425 1.00 2.53 H new ATOM 489 N GLU A 581 20.260 4.543 4.253 1.00 1.75 N ATOM 490 CA GLU A 581 19.342 3.437 4.469 1.00 1.60 C ATOM 491 C GLU A 581 18.532 3.138 3.203 1.00 1.23 C ATOM 492 O GLU A 581 18.358 4.004 2.346 1.00 1.22 O ATOM 493 CB GLU A 581 18.428 3.745 5.664 1.00 1.80 C ATOM 494 CG GLU A 581 17.733 5.097 5.595 1.00 2.30 C ATOM 495 CD GLU A 581 17.182 5.526 6.940 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.873 6.263 7.669 1.00 3.19 O ATOM 497 OE2 GLU A 581 16.046 5.134 7.276 1.00 2.99 O ATOM 0 H GLU A 581 19.910 5.264 3.622 1.00 1.75 H new ATOM 0 HA GLU A 581 19.918 2.540 4.699 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.671 2.965 5.736 1.00 1.80 H new ATOM 0 HB3 GLU A 581 19.020 3.701 6.578 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.437 5.848 5.236 1.00 2.30 H new ATOM 0 HG3 GLU A 581 16.921 5.050 4.870 1.00 2.30 H new ATOM 504 N TRP A 582 18.070 1.897 3.084 1.00 1.16 N ATOM 505 CA TRP A 582 17.321 1.453 1.909 1.00 0.93 C ATOM 506 C TRP A 582 15.886 1.960 1.968 1.00 0.75 C ATOM 507 O TRP A 582 15.335 2.135 3.052 1.00 0.89 O ATOM 508 CB TRP A 582 17.327 -0.072 1.829 1.00 1.06 C ATOM 509 CG TRP A 582 18.692 -0.673 1.728 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.585 -0.855 2.742 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.308 -1.196 0.549 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.730 -1.443 2.264 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.584 -1.665 0.918 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.909 -1.301 -0.785 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.459 -2.236 -0.004 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.773 -1.872 -1.695 1.00 2.03 C ATOM 517 CH2 TRP A 582 21.037 -2.333 -1.301 1.00 2.30 C ATOM 0 H TRP A 582 18.202 1.175 3.792 1.00 1.16 H new ATOM 0 HA TRP A 582 17.801 1.861 1.019 1.00 0.93 H new ATOM 0 HB2 TRP A 582 16.830 -0.473 2.712 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.740 -0.382 0.964 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.416 -0.577 3.772 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.554 -1.676 2.818 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.940 -0.941 -1.099 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.435 -2.589 0.295 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.471 -1.966 -2.728 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.692 -2.774 -2.038 1.00 2.30 H new ATOM 528 N VAL A 583 15.279 2.175 0.809 1.00 0.62 N ATOM 529 CA VAL A 583 13.960 2.796 0.753 1.00 0.59 C ATOM 530 C VAL A 583 12.914 1.950 0.012 1.00 0.48 C ATOM 531 O VAL A 583 13.174 1.403 -1.064 1.00 0.59 O ATOM 532 CB VAL A 583 14.030 4.192 0.084 1.00 0.84 C ATOM 533 CG1 VAL A 583 15.012 5.092 0.819 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.401 4.078 -1.394 1.00 0.98 C ATOM 0 H VAL A 583 15.674 1.931 -0.099 1.00 0.62 H new ATOM 0 HA VAL A 583 13.642 2.886 1.792 1.00 0.59 H new ATOM 0 HB VAL A 583 13.040 4.643 0.146 1.00 0.84 H new ATOM 0 HG11 VAL A 583 15.046 6.067 0.333 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.690 5.213 1.853 1.00 1.11 H new ATOM 0 HG13 VAL A 583 16.004 4.641 0.798 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.442 5.073 -1.837 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.375 3.598 -1.489 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.651 3.481 -1.913 1.00 0.98 H new ATOM 544 N TRP A 584 11.748 1.828 0.639 1.00 0.50 N ATOM 545 CA TRP A 584 10.523 1.365 -0.015 1.00 0.57 C ATOM 546 C TRP A 584 9.501 2.501 0.006 1.00 0.52 C ATOM 547 O TRP A 584 8.909 2.783 1.049 1.00 0.64 O ATOM 548 CB TRP A 584 9.931 0.145 0.704 1.00 0.78 C ATOM 549 CG TRP A 584 10.587 -1.165 0.375 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.536 -1.404 -0.579 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.320 -2.431 0.994 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.879 -2.733 -0.587 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.146 -3.386 0.369 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.462 -2.849 2.020 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.144 -4.728 0.738 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.458 -4.182 2.381 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.291 -5.109 1.743 1.00 2.14 C ATOM 0 H TRP A 584 11.623 2.050 1.627 1.00 0.50 H new ATOM 0 HA TRP A 584 10.763 1.074 -1.038 1.00 0.57 H new ATOM 0 HB2 TRP A 584 9.998 0.308 1.780 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.871 0.076 0.458 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.956 -0.654 -1.233 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.567 -3.164 -1.204 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.816 -2.142 2.519 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.790 -5.443 0.251 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 8.800 -4.516 3.170 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.262 -6.145 2.048 1.00 2.14 H new ATOM 568 N LYS A 585 9.302 3.166 -1.122 1.00 0.51 N ATOM 569 CA LYS A 585 8.421 4.333 -1.148 1.00 0.51 C ATOM 570 C LYS A 585 6.972 3.923 -1.392 1.00 0.45 C ATOM 571 O LYS A 585 6.702 2.912 -2.044 1.00 0.57 O ATOM 572 CB LYS A 585 8.871 5.374 -2.185 1.00 0.73 C ATOM 573 CG LYS A 585 8.502 5.059 -3.630 1.00 1.56 C ATOM 574 CD LYS A 585 9.386 3.981 -4.242 1.00 2.54 C ATOM 575 CE LYS A 585 9.106 3.815 -5.729 1.00 3.48 C ATOM 576 NZ LYS A 585 9.407 5.060 -6.490 1.00 3.95 N ATOM 0 H LYS A 585 9.728 2.927 -2.018 1.00 0.51 H new ATOM 0 HA LYS A 585 8.487 4.801 -0.166 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.437 6.338 -1.919 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.954 5.483 -2.120 1.00 0.73 H new ATOM 0 HG2 LYS A 585 7.462 4.737 -3.673 1.00 1.56 H new ATOM 0 HG3 LYS A 585 8.579 5.968 -4.227 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.434 4.240 -4.094 1.00 2.54 H new ATOM 0 HD3 LYS A 585 9.216 3.034 -3.730 1.00 2.54 H new ATOM 0 HE2 LYS A 585 9.706 2.994 -6.123 1.00 3.48 H new ATOM 0 HE3 LYS A 585 8.060 3.544 -5.874 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.007 4.830 -7.308 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 8.519 5.488 -6.821 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.906 5.732 -5.873 1.00 3.95 H new ATOM 590 N ASN A 586 6.049 4.720 -0.849 1.00 0.48 N ATOM 591 CA ASN A 586 4.609 4.427 -0.890 1.00 0.51 C ATOM 592 C ASN A 586 4.331 3.044 -0.324 1.00 0.39 C ATOM 593 O ASN A 586 3.496 2.302 -0.838 1.00 0.46 O ATOM 594 CB ASN A 586 4.023 4.533 -2.310 1.00 0.68 C ATOM 595 CG ASN A 586 4.257 5.892 -2.949 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.275 6.118 -3.598 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.303 6.802 -2.786 1.00 1.29 N ATOM 0 H ASN A 586 6.277 5.589 -0.367 1.00 0.48 H new ATOM 0 HA ASN A 586 4.119 5.182 -0.276 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.466 3.761 -2.939 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.952 4.336 -2.271 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.402 7.726 -3.207 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.471 6.577 -2.240 1.00 1.29 H new ATOM 604 N THR A 587 5.016 2.718 0.757 1.00 0.33 N ATOM 605 CA THR A 587 4.887 1.414 1.381 1.00 0.32 C ATOM 606 C THR A 587 4.392 1.560 2.819 1.00 0.30 C ATOM 607 O THR A 587 4.749 2.509 3.515 1.00 0.40 O ATOM 608 CB THR A 587 6.235 0.665 1.346 1.00 0.48 C ATOM 609 OG1 THR A 587 6.712 0.601 -0.003 1.00 0.65 O ATOM 610 CG2 THR A 587 6.104 -0.749 1.898 1.00 0.56 C ATOM 0 H THR A 587 5.672 3.344 1.224 1.00 0.33 H new ATOM 0 HA THR A 587 4.155 0.832 0.821 1.00 0.32 H new ATOM 0 HB THR A 587 6.940 1.213 1.972 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.809 -0.336 -0.272 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.073 -1.247 1.858 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.761 -0.706 2.932 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.384 -1.308 1.300 1.00 0.56 H new ATOM 618 N ILE A 588 3.544 0.637 3.241 1.00 0.29 N ATOM 619 CA ILE A 588 2.984 0.653 4.581 1.00 0.30 C ATOM 620 C ILE A 588 3.072 -0.747 5.185 1.00 0.29 C ATOM 621 O ILE A 588 3.015 -1.739 4.458 1.00 0.32 O ATOM 622 CB ILE A 588 1.509 1.132 4.563 1.00 0.34 C ATOM 623 CG1 ILE A 588 0.965 1.283 5.987 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.647 0.163 3.761 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.445 1.832 6.041 1.00 0.70 C ATOM 0 H ILE A 588 3.225 -0.143 2.666 1.00 0.29 H new ATOM 0 HA ILE A 588 3.558 1.352 5.190 1.00 0.30 H new ATOM 0 HB ILE A 588 1.474 2.110 4.083 1.00 0.34 H new ATOM 0 HG12 ILE A 588 0.987 0.311 6.481 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.625 1.942 6.551 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.386 0.512 3.757 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.016 0.110 2.737 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.694 -0.827 4.215 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.765 1.912 7.080 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.470 2.818 5.577 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -1.117 1.162 5.505 1.00 0.70 H new ATOM 637 N GLU A 589 3.237 -0.832 6.496 1.00 0.32 N ATOM 638 CA GLU A 589 3.286 -2.121 7.163 1.00 0.31 C ATOM 639 C GLU A 589 2.096 -2.254 8.099 1.00 0.34 C ATOM 640 O GLU A 589 1.927 -1.464 9.032 1.00 0.45 O ATOM 641 CB GLU A 589 4.615 -2.287 7.912 1.00 0.42 C ATOM 642 CG GLU A 589 4.850 -3.687 8.470 1.00 0.48 C ATOM 643 CD GLU A 589 4.452 -3.816 9.926 1.00 0.79 C ATOM 644 OE1 GLU A 589 3.286 -4.153 10.208 1.00 1.35 O ATOM 645 OE2 GLU A 589 5.310 -3.576 10.805 1.00 1.25 O ATOM 0 H GLU A 589 3.339 -0.028 7.115 1.00 0.32 H new ATOM 0 HA GLU A 589 3.229 -2.917 6.421 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.433 -2.036 7.237 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.648 -1.571 8.733 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.285 -4.408 7.879 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.904 -3.943 8.363 1.00 0.48 H new ATOM 652 N VAL A 590 1.267 -3.250 7.829 1.00 0.33 N ATOM 653 CA VAL A 590 0.056 -3.472 8.600 1.00 0.43 C ATOM 654 C VAL A 590 0.035 -4.893 9.138 1.00 0.43 C ATOM 655 O VAL A 590 0.053 -5.852 8.364 1.00 0.44 O ATOM 656 CB VAL A 590 -1.213 -3.248 7.746 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.472 -3.390 8.596 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.171 -1.889 7.064 1.00 0.64 C ATOM 0 H VAL A 590 1.413 -3.922 7.075 1.00 0.33 H new ATOM 0 HA VAL A 590 0.057 -2.755 9.421 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.240 -4.015 6.972 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.352 -3.228 7.973 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.510 -4.391 9.025 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.455 -2.652 9.398 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -2.074 -1.753 6.468 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.112 -1.105 7.819 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.297 -1.834 6.415 1.00 0.64 H new ATOM 668 N ASN A 591 0.011 -5.019 10.463 1.00 0.51 N ATOM 669 CA ASN A 591 -0.059 -6.317 11.134 1.00 0.58 C ATOM 670 C ASN A 591 1.109 -7.220 10.748 1.00 0.52 C ATOM 671 O ASN A 591 0.952 -8.437 10.610 1.00 0.60 O ATOM 672 CB ASN A 591 -1.391 -7.013 10.856 1.00 0.69 C ATOM 673 CG ASN A 591 -2.553 -6.372 11.592 1.00 1.16 C ATOM 674 OD1 ASN A 591 -2.384 -5.769 12.651 1.00 2.03 O ATOM 675 ND2 ASN A 591 -3.744 -6.511 11.036 1.00 1.55 N ATOM 0 H ASN A 591 0.039 -4.225 11.102 1.00 0.51 H new ATOM 0 HA ASN A 591 0.011 -6.125 12.205 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -1.590 -6.993 9.784 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.316 -8.061 11.147 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -4.567 -6.110 11.486 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.840 -7.019 10.157 1.00 1.55 H new ATOM 682 N GLY A 592 2.283 -6.621 10.579 1.00 0.49 N ATOM 683 CA GLY A 592 3.482 -7.391 10.319 1.00 0.54 C ATOM 684 C GLY A 592 3.681 -7.712 8.851 1.00 0.51 C ATOM 685 O GLY A 592 4.567 -8.492 8.500 1.00 0.62 O ATOM 0 H GLY A 592 2.424 -5.612 10.618 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.347 -6.837 10.683 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.438 -8.322 10.885 1.00 0.54 H new ATOM 689 N LYS A 593 2.862 -7.123 7.987 1.00 0.42 N ATOM 690 CA LYS A 593 2.996 -7.345 6.555 1.00 0.46 C ATOM 691 C LYS A 593 3.129 -6.035 5.800 1.00 0.36 C ATOM 692 O LYS A 593 2.462 -5.049 6.113 1.00 0.33 O ATOM 693 CB LYS A 593 1.817 -8.153 6.015 1.00 0.61 C ATOM 694 CG LYS A 593 1.815 -9.591 6.492 1.00 0.82 C ATOM 695 CD LYS A 593 0.827 -10.444 5.720 1.00 1.48 C ATOM 696 CE LYS A 593 0.978 -11.915 6.075 1.00 2.13 C ATOM 697 NZ LYS A 593 2.353 -12.414 5.801 1.00 2.78 N ATOM 0 H LYS A 593 2.104 -6.493 8.252 1.00 0.42 H new ATOM 0 HA LYS A 593 3.910 -7.918 6.398 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.886 -7.674 6.319 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.842 -8.138 4.925 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.816 -10.010 6.386 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.568 -9.621 7.553 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.189 -10.117 5.939 1.00 1.48 H new ATOM 0 HD3 LYS A 593 0.982 -10.307 4.650 1.00 1.48 H new ATOM 0 HE2 LYS A 593 0.743 -12.060 7.129 1.00 2.13 H new ATOM 0 HE3 LYS A 593 0.258 -12.502 5.504 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 2.335 -13.450 5.709 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 2.705 -11.994 4.917 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 2.982 -12.147 6.585 1.00 2.78 H new ATOM 711 N TYR A 594 4.005 -6.043 4.811 1.00 0.43 N ATOM 712 CA TYR A 594 4.277 -4.865 4.014 1.00 0.40 C ATOM 713 C TYR A 594 3.415 -4.849 2.765 1.00 0.39 C ATOM 714 O TYR A 594 3.290 -5.858 2.069 1.00 0.48 O ATOM 715 CB TYR A 594 5.757 -4.811 3.629 1.00 0.53 C ATOM 716 CG TYR A 594 6.677 -4.676 4.816 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.006 -3.425 5.312 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.217 -5.796 5.439 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.845 -3.288 6.399 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.056 -5.667 6.529 1.00 1.45 C ATOM 721 CZ TYR A 594 8.369 -4.412 7.003 1.00 0.92 C ATOM 722 OH TYR A 594 9.208 -4.276 8.084 1.00 1.09 O ATOM 0 H TYR A 594 4.545 -6.865 4.540 1.00 0.43 H new ATOM 0 HA TYR A 594 4.035 -3.987 4.613 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.015 -5.716 3.079 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.919 -3.970 2.955 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.599 -2.543 4.840 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.977 -6.781 5.065 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.090 -2.306 6.775 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.464 -6.545 7.007 1.00 1.45 H new ATOM 0 HH TYR A 594 9.489 -5.162 8.393 1.00 1.09 H new ATOM 732 N PHE A 595 2.820 -3.700 2.508 1.00 0.34 N ATOM 733 CA PHE A 595 2.005 -3.486 1.325 1.00 0.36 C ATOM 734 C PHE A 595 2.282 -2.100 0.783 1.00 0.34 C ATOM 735 O PHE A 595 2.796 -1.244 1.499 1.00 0.37 O ATOM 736 CB PHE A 595 0.507 -3.578 1.656 1.00 0.42 C ATOM 737 CG PHE A 595 0.057 -4.897 2.224 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.047 -6.017 1.415 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.240 -5.022 3.572 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.446 -7.233 1.940 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.640 -6.236 4.098 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.808 -7.326 3.258 1.00 0.62 C ATOM 0 H PHE A 595 2.888 -2.884 3.116 1.00 0.34 H new ATOM 0 HA PHE A 595 2.256 -4.256 0.595 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.259 -2.790 2.368 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.062 -3.378 0.748 1.00 0.42 H new ATOM 0 HD1 PHE A 595 0.186 -5.940 0.363 1.00 1.30 H new ATOM 0 HD2 PHE A 595 -0.158 -4.161 4.219 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.472 -8.110 1.310 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.821 -6.335 5.158 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.223 -8.246 3.642 1.00 0.62 H new ATOM 752 N HIS A 596 1.960 -1.867 -0.480 1.00 0.35 N ATOM 753 CA HIS A 596 1.949 -0.505 -0.989 1.00 0.33 C ATOM 754 C HIS A 596 0.839 0.262 -0.294 1.00 0.31 C ATOM 755 O HIS A 596 -0.313 -0.177 -0.276 1.00 0.38 O ATOM 756 CB HIS A 596 1.725 -0.459 -2.507 1.00 0.39 C ATOM 757 CG HIS A 596 2.968 -0.613 -3.333 1.00 0.38 C ATOM 758 ND1 HIS A 596 4.204 -0.091 -3.137 1.00 0.43 N flip ATOM 759 CD2 HIS A 596 2.970 -1.344 -4.504 1.00 0.50 C flip ATOM 760 CE1 HIS A 596 4.979 -0.501 -4.193 1.00 0.53 C flip ATOM 761 NE2 HIS A 596 4.203 -1.249 -4.985 1.00 0.59 N flip ATOM 0 H HIS A 596 1.708 -2.586 -1.158 1.00 0.35 H new ATOM 0 HA HIS A 596 2.922 -0.056 -0.787 1.00 0.33 H new ATOM 0 HB2 HIS A 596 1.024 -1.248 -2.780 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.252 0.490 -2.761 1.00 0.39 H new ATOM 0 HD2 HIS A 596 2.140 -1.882 -4.938 1.00 0.50 H new ATOM 0 HE1 HIS A 596 6.020 -0.264 -4.354 1.00 0.53 H new ATOM 0 HE2 HIS A 596 4.519 -1.690 -5.849 1.00 0.59 H new ATOM 769 N SER A 597 1.189 1.416 0.248 1.00 0.30 N ATOM 770 CA SER A 597 0.244 2.252 0.968 1.00 0.32 C ATOM 771 C SER A 597 -0.873 2.686 0.032 1.00 0.33 C ATOM 772 O SER A 597 -2.025 2.824 0.437 1.00 0.42 O ATOM 773 CB SER A 597 0.969 3.468 1.556 1.00 0.38 C ATOM 774 OG SER A 597 0.073 4.352 2.204 1.00 1.13 O ATOM 0 H SER A 597 2.133 1.799 0.202 1.00 0.30 H new ATOM 0 HA SER A 597 -0.195 1.684 1.789 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.725 3.132 2.266 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.492 3.999 0.761 1.00 0.38 H new ATOM 0 HG SER A 597 0.571 5.114 2.568 1.00 1.13 H new ATOM 780 N THR A 598 -0.518 2.856 -1.235 1.00 0.31 N ATOM 781 CA THR A 598 -1.476 3.218 -2.254 1.00 0.36 C ATOM 782 C THR A 598 -2.457 2.059 -2.492 1.00 0.38 C ATOM 783 O THR A 598 -3.645 2.272 -2.732 1.00 0.47 O ATOM 784 CB THR A 598 -0.753 3.613 -3.572 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.672 4.232 -4.475 1.00 1.40 O ATOM 786 CG2 THR A 598 -0.124 2.404 -4.248 1.00 1.33 C ATOM 0 H THR A 598 0.437 2.746 -1.577 1.00 0.31 H new ATOM 0 HA THR A 598 -2.042 4.084 -1.911 1.00 0.36 H new ATOM 0 HB THR A 598 0.039 4.315 -3.312 1.00 0.45 H new ATOM 0 HG1 THR A 598 -1.204 4.477 -5.300 1.00 1.40 H new ATOM 0 HG21 THR A 598 0.373 2.718 -5.166 1.00 1.33 H new ATOM 0 HG22 THR A 598 0.606 1.951 -3.577 1.00 1.33 H new ATOM 0 HG23 THR A 598 -0.899 1.676 -4.486 1.00 1.33 H new ATOM 794 N CYS A 599 -1.953 0.827 -2.392 1.00 0.40 N ATOM 795 CA CYS A 599 -2.770 -0.359 -2.614 1.00 0.52 C ATOM 796 C CYS A 599 -3.687 -0.657 -1.433 1.00 0.59 C ATOM 797 O CYS A 599 -4.775 -1.197 -1.614 1.00 0.81 O ATOM 798 CB CYS A 599 -1.897 -1.576 -2.902 1.00 0.65 C ATOM 799 SG CYS A 599 -0.904 -1.434 -4.420 1.00 0.80 S ATOM 0 H CYS A 599 -0.980 0.629 -2.158 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.395 -0.148 -3.482 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.228 -1.738 -2.057 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.534 -2.457 -2.978 1.00 0.65 H new ATOM 0 HG CYS A 599 0.071 -2.293 -4.383 1.00 0.80 H new ATOM 804 N TYR A 600 -3.250 -0.332 -0.221 1.00 0.72 N ATOM 805 CA TYR A 600 -4.056 -0.619 0.960 1.00 0.76 C ATOM 806 C TYR A 600 -5.310 0.254 0.931 1.00 0.92 C ATOM 807 O TYR A 600 -6.402 -0.175 1.304 1.00 1.32 O ATOM 808 CB TYR A 600 -3.239 -0.377 2.237 1.00 1.23 C ATOM 809 CG TYR A 600 -3.969 -0.737 3.512 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.673 0.210 4.240 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.948 -2.041 3.984 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.339 -0.136 5.406 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.606 -2.398 5.145 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.301 -1.443 5.853 1.00 1.34 C ATOM 815 OH TYR A 600 -5.964 -1.799 7.008 1.00 1.50 O ATOM 0 H TYR A 600 -2.357 0.123 -0.032 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.355 -1.667 0.957 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.318 -0.957 2.182 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.952 0.674 2.279 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.703 1.233 3.894 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.405 -2.794 3.432 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.885 0.612 5.962 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.576 -3.419 5.495 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.835 -2.756 7.178 1.00 1.50 H new ATOM 825 N HIS A 601 -5.136 1.470 0.445 1.00 1.32 N ATOM 826 CA HIS A 601 -6.247 2.383 0.231 1.00 2.05 C ATOM 827 C HIS A 601 -7.073 1.917 -0.975 1.00 2.31 C ATOM 828 O HIS A 601 -8.291 2.083 -1.015 1.00 2.87 O ATOM 829 CB HIS A 601 -5.685 3.791 0.011 1.00 2.65 C ATOM 830 CG HIS A 601 -6.719 4.853 -0.190 1.00 3.21 C ATOM 831 ND1 HIS A 601 -7.272 5.527 0.870 1.00 3.75 N ATOM 832 CD2 HIS A 601 -7.216 5.354 -1.343 1.00 3.78 C ATOM 833 CE1 HIS A 601 -8.087 6.422 0.343 1.00 4.41 C ATOM 834 NE2 HIS A 601 -8.091 6.355 -0.998 1.00 4.52 N ATOM 0 H HIS A 601 -4.226 1.852 0.188 1.00 1.32 H new ATOM 0 HA HIS A 601 -6.905 2.397 1.100 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.070 4.060 0.870 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -5.028 3.773 -0.859 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -6.972 5.029 -2.344 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -8.677 7.120 0.918 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -8.637 6.934 -1.636 1.00 4.52 H new ATOM 842 N GLU A 602 -6.385 1.306 -1.939 1.00 2.11 N ATOM 843 CA GLU A 602 -7.009 0.745 -3.141 1.00 2.52 C ATOM 844 C GLU A 602 -8.003 -0.371 -2.797 1.00 2.51 C ATOM 845 O GLU A 602 -9.066 -0.484 -3.404 1.00 3.03 O ATOM 846 CB GLU A 602 -5.889 0.195 -4.049 1.00 2.62 C ATOM 847 CG GLU A 602 -6.326 -0.837 -5.078 1.00 2.43 C ATOM 848 CD GLU A 602 -6.663 -0.225 -6.422 1.00 3.14 C ATOM 849 OE1 GLU A 602 -7.792 0.271 -6.595 1.00 3.38 O ATOM 850 OE2 GLU A 602 -5.789 -0.246 -7.317 1.00 3.85 O ATOM 0 H GLU A 602 -5.373 1.185 -1.909 1.00 2.11 H new ATOM 0 HA GLU A 602 -7.571 1.528 -3.650 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -5.427 1.032 -4.573 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -5.120 -0.250 -3.418 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.531 -1.572 -5.208 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -7.197 -1.373 -4.700 1.00 2.43 H new ATOM 857 N THR A 603 -7.667 -1.174 -1.800 1.00 2.11 N ATOM 858 CA THR A 603 -8.463 -2.354 -1.485 1.00 2.36 C ATOM 859 C THR A 603 -9.596 -2.048 -0.495 1.00 2.86 C ATOM 860 O THR A 603 -10.586 -2.777 -0.432 1.00 3.30 O ATOM 861 CB THR A 603 -7.582 -3.506 -0.940 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.349 -4.712 -0.849 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.004 -3.167 0.430 1.00 2.65 C ATOM 0 H THR A 603 -6.856 -1.034 -1.198 1.00 2.11 H new ATOM 0 HA THR A 603 -8.916 -2.673 -2.424 1.00 2.36 H new ATOM 0 HB THR A 603 -6.755 -3.647 -1.636 1.00 2.18 H new ATOM 0 HG1 THR A 603 -7.783 -5.434 -0.505 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.391 -3.997 0.782 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.390 -2.270 0.354 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.817 -2.992 1.135 1.00 2.65 H new