USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 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 Single : A 549 LYS NZ :NH3+ -168:sc= -0.0128 (180deg=-0.173) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 556 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 557 SER OG : rot -130:sc= -0.0471 USER MOD Single : A 558 GLN : amide:sc= -1.64! C(o=-1.6!,f=-6.9!) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 563 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 180:sc= -0.0485 USER MOD Single : A 579 SER OG : rot -78:sc= 0.912 USER MOD Single : A 585 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 586 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 587 THR OG1 : rot 56:sc= -0.797 USER MOD Single : A 591 ASN :FLIP amide:sc= -0.187 F(o=-1.2,f=-0.19) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 596 HIS : no HD1:sc= -0.933 K(o=-0.93,f=-1.9) USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0.005 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.349 X(o=-0.35,f=0.01) USER MOD Single : A 603 THR OG1 : rot -32:sc= 0.0861 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 4.162 10.141 2.007 1.00 3.09 N ATOM 2 CA GLY A 548 5.481 9.964 1.432 1.00 3.16 C ATOM 3 C GLY A 548 6.415 9.226 2.366 1.00 2.99 C ATOM 4 O GLY A 548 7.619 9.143 2.123 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.397 9.414 0.495 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.905 10.939 1.192 1.00 3.16 H new ATOM 8 N LYS A 549 5.850 8.680 3.436 1.00 2.86 N ATOM 9 CA LYS A 549 6.613 7.880 4.379 1.00 2.83 C ATOM 10 C LYS A 549 7.133 6.619 3.697 1.00 2.11 C ATOM 11 O LYS A 549 6.397 5.930 2.988 1.00 1.90 O ATOM 12 CB LYS A 549 5.753 7.496 5.587 1.00 3.31 C ATOM 13 CG LYS A 549 5.323 8.677 6.447 1.00 4.11 C ATOM 14 CD LYS A 549 6.514 9.373 7.096 1.00 4.62 C ATOM 15 CE LYS A 549 7.204 8.480 8.123 1.00 5.30 C ATOM 16 NZ LYS A 549 6.324 8.172 9.283 1.00 5.90 N ATOM 0 H LYS A 549 4.862 8.779 3.671 1.00 2.86 H new ATOM 0 HA LYS A 549 7.457 8.476 4.727 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.863 6.974 5.234 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.310 6.793 6.207 1.00 3.31 H new ATOM 0 HG2 LYS A 549 4.775 9.392 5.833 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.638 8.331 7.222 1.00 4.11 H new ATOM 0 HD2 LYS A 549 7.230 9.661 6.326 1.00 4.62 H new ATOM 0 HD3 LYS A 549 6.179 10.291 7.579 1.00 4.62 H new ATOM 0 HE2 LYS A 549 7.511 7.550 7.645 1.00 5.30 H new ATOM 0 HE3 LYS A 549 8.111 8.970 8.477 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 6.889 7.740 10.042 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 5.889 9.050 9.632 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 5.578 7.510 8.987 1.00 5.90 H new ATOM 30 N TYR A 550 8.407 6.342 3.896 1.00 1.94 N ATOM 31 CA TYR A 550 9.024 5.149 3.357 1.00 1.39 C ATOM 32 C TYR A 550 9.380 4.197 4.487 1.00 1.35 C ATOM 33 O TYR A 550 9.463 4.603 5.649 1.00 1.69 O ATOM 34 CB TYR A 550 10.285 5.502 2.557 1.00 1.47 C ATOM 35 CG TYR A 550 11.461 5.941 3.406 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.391 5.025 3.875 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.637 7.284 3.737 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.463 5.430 4.648 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.705 7.697 4.509 1.00 2.61 C ATOM 40 CZ TYR A 550 13.626 6.728 4.966 1.00 2.43 C ATOM 41 OH TYR A 550 14.681 7.167 5.730 1.00 2.79 O ATOM 0 H TYR A 550 9.039 6.935 4.433 1.00 1.94 H new ATOM 0 HA TYR A 550 8.314 4.666 2.686 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.582 4.634 1.968 1.00 1.47 H new ATOM 0 HB3 TYR A 550 10.043 6.298 1.853 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.276 3.979 3.632 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.925 8.015 3.383 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.176 4.699 5.000 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.834 8.740 4.758 1.00 2.61 H new ATOM 0 HH TYR A 550 14.619 8.138 5.846 1.00 2.79 H new ATOM 51 N VAL A 551 9.581 2.938 4.148 1.00 1.06 N ATOM 52 CA VAL A 551 10.001 1.950 5.125 1.00 1.12 C ATOM 53 C VAL A 551 11.355 1.391 4.716 1.00 0.95 C ATOM 54 O VAL A 551 11.566 1.070 3.547 1.00 0.76 O ATOM 55 CB VAL A 551 8.980 0.793 5.237 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.410 -0.203 6.303 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.583 1.323 5.534 1.00 1.44 C ATOM 0 H VAL A 551 9.460 2.574 3.203 1.00 1.06 H new ATOM 0 HA VAL A 551 10.067 2.437 6.098 1.00 1.12 H new ATOM 0 HB VAL A 551 8.950 0.279 4.276 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.678 -1.008 6.365 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.384 -0.617 6.042 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.477 0.302 7.267 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.885 0.489 5.608 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.594 1.871 6.476 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.268 1.989 4.731 1.00 1.44 H new ATOM 67 N VAL A 552 12.274 1.311 5.672 1.00 1.09 N ATOM 68 CA VAL A 552 13.618 0.814 5.412 1.00 1.03 C ATOM 69 C VAL A 552 13.564 -0.630 4.942 1.00 1.04 C ATOM 70 O VAL A 552 12.994 -1.486 5.620 1.00 1.24 O ATOM 71 CB VAL A 552 14.501 0.914 6.672 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.922 0.439 6.392 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.503 2.334 7.216 1.00 1.38 C ATOM 0 H VAL A 552 12.110 1.586 6.640 1.00 1.09 H new ATOM 0 HA VAL A 552 14.057 1.434 4.630 1.00 1.03 H new ATOM 0 HB VAL A 552 14.075 0.257 7.430 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.519 0.522 7.300 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.900 -0.601 6.066 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.364 1.056 5.609 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.132 2.382 8.105 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.893 3.013 6.458 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.485 2.626 7.475 1.00 1.38 H new ATOM 83 N VAL A 553 14.164 -0.885 3.783 1.00 0.91 N ATOM 84 CA VAL A 553 14.085 -2.193 3.139 1.00 1.01 C ATOM 85 C VAL A 553 14.637 -3.290 4.036 1.00 1.28 C ATOM 86 O VAL A 553 15.801 -3.256 4.438 1.00 1.38 O ATOM 87 CB VAL A 553 14.856 -2.219 1.800 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.775 -3.591 1.140 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.342 -1.143 0.861 1.00 0.77 C ATOM 0 H VAL A 553 14.714 -0.198 3.267 1.00 0.91 H new ATOM 0 HA VAL A 553 13.027 -2.375 2.949 1.00 1.01 H new ATOM 0 HB VAL A 553 15.904 -2.014 2.018 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.327 -3.576 0.200 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.208 -4.340 1.803 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.732 -3.839 0.944 1.00 1.13 H new ATOM 0 HG21 VAL A 553 14.899 -1.180 -0.075 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.284 -1.311 0.660 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.473 -0.164 1.323 1.00 0.77 H new ATOM 99 N PRO A 554 13.795 -4.271 4.363 1.00 1.48 N ATOM 100 CA PRO A 554 14.202 -5.434 5.139 1.00 1.79 C ATOM 101 C PRO A 554 15.074 -6.386 4.329 1.00 1.89 C ATOM 102 O PRO A 554 14.785 -6.683 3.167 1.00 1.85 O ATOM 103 CB PRO A 554 12.879 -6.115 5.514 1.00 1.98 C ATOM 104 CG PRO A 554 11.793 -5.176 5.100 1.00 1.83 C ATOM 105 CD PRO A 554 12.372 -4.309 4.021 1.00 1.49 C ATOM 0 HA PRO A 554 14.802 -5.150 6.003 1.00 1.79 H new ATOM 0 HB2 PRO A 554 12.778 -7.074 5.007 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.834 -6.314 6.585 1.00 1.98 H new ATOM 0 HG2 PRO A 554 10.925 -5.724 4.734 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.458 -4.574 5.944 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.205 -4.731 3.030 1.00 1.49 H new ATOM 0 HD3 PRO A 554 11.929 -3.313 4.022 1.00 1.49 H new ATOM 113 N GLU A 555 16.129 -6.875 4.963 1.00 2.09 N ATOM 114 CA GLU A 555 17.051 -7.809 4.327 1.00 2.26 C ATOM 115 C GLU A 555 16.435 -9.204 4.283 1.00 2.52 C ATOM 116 O GLU A 555 16.882 -10.083 3.546 1.00 2.79 O ATOM 117 CB GLU A 555 18.368 -7.830 5.108 1.00 2.49 C ATOM 118 CG GLU A 555 19.467 -8.671 4.473 1.00 2.97 C ATOM 119 CD GLU A 555 19.849 -8.200 3.087 1.00 3.60 C ATOM 120 OE1 GLU A 555 20.527 -7.160 2.977 1.00 3.96 O ATOM 121 OE2 GLU A 555 19.458 -8.859 2.104 1.00 4.17 O ATOM 0 H GLU A 555 16.371 -6.639 5.925 1.00 2.09 H new ATOM 0 HA GLU A 555 17.247 -7.488 3.304 1.00 2.26 H new ATOM 0 HB2 GLU A 555 18.728 -6.807 5.216 1.00 2.49 H new ATOM 0 HB3 GLU A 555 18.174 -8.207 6.112 1.00 2.49 H new ATOM 0 HG2 GLU A 555 20.349 -8.649 5.113 1.00 2.97 H new ATOM 0 HG3 GLU A 555 19.137 -9.709 4.420 1.00 2.97 H new ATOM 128 N THR A 556 15.389 -9.387 5.071 1.00 2.71 N ATOM 129 CA THR A 556 14.717 -10.669 5.184 1.00 3.11 C ATOM 130 C THR A 556 13.681 -10.868 4.078 1.00 2.98 C ATOM 131 O THR A 556 13.203 -11.979 3.859 1.00 3.43 O ATOM 132 CB THR A 556 14.034 -10.784 6.555 1.00 3.64 C ATOM 133 OG1 THR A 556 13.258 -9.600 6.799 1.00 3.57 O ATOM 134 CG2 THR A 556 15.063 -10.964 7.663 1.00 4.04 C ATOM 0 H THR A 556 14.983 -8.652 5.649 1.00 2.71 H new ATOM 0 HA THR A 556 15.474 -11.447 5.079 1.00 3.11 H new ATOM 0 HB THR A 556 13.384 -11.659 6.550 1.00 3.64 H new ATOM 0 HG1 THR A 556 12.819 -9.671 7.672 1.00 3.57 H new ATOM 0 HG21 THR A 556 14.554 -11.043 8.623 1.00 4.04 H new ATOM 0 HG22 THR A 556 15.638 -11.872 7.482 1.00 4.04 H new ATOM 0 HG23 THR A 556 15.735 -10.106 7.678 1.00 4.04 H new ATOM 142 N SER A 557 13.348 -9.792 3.374 1.00 2.67 N ATOM 143 CA SER A 557 12.334 -9.849 2.328 1.00 2.68 C ATOM 144 C SER A 557 12.904 -10.406 1.024 1.00 2.64 C ATOM 145 O SER A 557 13.203 -9.649 0.102 1.00 2.97 O ATOM 146 CB SER A 557 11.746 -8.458 2.092 1.00 2.59 C ATOM 147 OG SER A 557 11.186 -7.932 3.281 1.00 3.03 O ATOM 0 H SER A 557 13.765 -8.871 3.508 1.00 2.67 H new ATOM 0 HA SER A 557 11.546 -10.523 2.663 1.00 2.68 H new ATOM 0 HB2 SER A 557 12.524 -7.788 1.726 1.00 2.59 H new ATOM 0 HB3 SER A 557 10.980 -8.510 1.318 1.00 2.59 H new ATOM 0 HG SER A 557 10.280 -7.606 3.100 1.00 3.03 H new ATOM 153 N GLN A 558 13.056 -11.732 0.972 1.00 2.76 N ATOM 154 CA GLN A 558 13.516 -12.449 -0.224 1.00 2.88 C ATOM 155 C GLN A 558 14.869 -11.926 -0.712 1.00 2.48 C ATOM 156 O GLN A 558 15.921 -12.417 -0.305 1.00 2.89 O ATOM 157 CB GLN A 558 12.479 -12.357 -1.356 1.00 3.45 C ATOM 158 CG GLN A 558 11.094 -12.878 -0.990 1.00 4.09 C ATOM 159 CD GLN A 558 11.071 -14.354 -0.638 1.00 4.62 C ATOM 160 OE1 GLN A 558 12.030 -14.898 -0.097 1.00 5.05 O ATOM 161 NE2 GLN A 558 9.971 -15.014 -0.955 1.00 5.06 N ATOM 0 H GLN A 558 12.862 -12.345 1.764 1.00 2.76 H new ATOM 0 HA GLN A 558 13.638 -13.495 0.059 1.00 2.88 H new ATOM 0 HB2 GLN A 558 12.391 -11.316 -1.667 1.00 3.45 H new ATOM 0 HB3 GLN A 558 12.848 -12.916 -2.216 1.00 3.45 H new ATOM 0 HG2 GLN A 558 10.712 -12.306 -0.144 1.00 4.09 H new ATOM 0 HG3 GLN A 558 10.417 -12.702 -1.826 1.00 4.09 H new ATOM 0 HE21 GLN A 558 9.195 -14.527 -1.404 1.00 5.06 H new ATOM 0 HE22 GLN A 558 9.898 -16.011 -0.751 1.00 5.06 H new ATOM 170 N ASP A 559 14.824 -10.926 -1.584 1.00 2.20 N ATOM 171 CA ASP A 559 16.023 -10.269 -2.094 1.00 2.05 C ATOM 172 C ASP A 559 15.793 -8.759 -2.114 1.00 1.86 C ATOM 173 O ASP A 559 15.794 -8.127 -3.172 1.00 2.54 O ATOM 174 CB ASP A 559 16.369 -10.786 -3.497 1.00 2.32 C ATOM 175 CG ASP A 559 17.674 -10.219 -4.031 1.00 2.68 C ATOM 176 OD1 ASP A 559 17.632 -9.345 -4.923 1.00 3.23 O ATOM 177 OD2 ASP A 559 18.752 -10.645 -3.566 1.00 3.03 O ATOM 0 H ASP A 559 13.954 -10.547 -1.958 1.00 2.20 H new ATOM 0 HA ASP A 559 16.866 -10.496 -1.442 1.00 2.05 H new ATOM 0 HB2 ASP A 559 16.435 -11.874 -3.472 1.00 2.32 H new ATOM 0 HB3 ASP A 559 15.561 -10.531 -4.182 1.00 2.32 H new ATOM 182 N MET A 560 15.549 -8.204 -0.925 1.00 1.49 N ATOM 183 CA MET A 560 15.269 -6.772 -0.760 1.00 1.29 C ATOM 184 C MET A 560 13.993 -6.379 -1.505 1.00 1.12 C ATOM 185 O MET A 560 13.806 -5.217 -1.869 1.00 1.23 O ATOM 186 CB MET A 560 16.442 -5.930 -1.270 1.00 1.34 C ATOM 187 CG MET A 560 17.760 -6.207 -0.566 1.00 1.59 C ATOM 188 SD MET A 560 19.140 -5.342 -1.342 1.00 2.25 S ATOM 189 CE MET A 560 20.499 -5.891 -0.315 1.00 2.61 C ATOM 0 H MET A 560 15.539 -8.730 -0.051 1.00 1.49 H new ATOM 0 HA MET A 560 15.130 -6.580 0.304 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.568 -6.111 -2.337 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.195 -4.875 -1.153 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.683 -5.903 0.478 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.955 -7.279 -0.572 1.00 1.59 H new ATOM 0 HE1 MET A 560 21.427 -5.441 -0.668 1.00 2.61 H new ATOM 0 HE2 MET A 560 20.320 -5.590 0.717 1.00 2.61 H new ATOM 0 HE3 MET A 560 20.579 -6.977 -0.368 1.00 2.61 H new ATOM 199 N ALA A 561 13.111 -7.349 -1.717 1.00 0.94 N ATOM 200 CA ALA A 561 11.919 -7.137 -2.526 1.00 0.77 C ATOM 201 C ALA A 561 10.736 -7.929 -1.981 1.00 0.73 C ATOM 202 O ALA A 561 10.913 -8.988 -1.378 1.00 0.95 O ATOM 203 CB ALA A 561 12.192 -7.522 -3.980 1.00 0.94 C ATOM 0 H ALA A 561 13.200 -8.292 -1.338 1.00 0.94 H new ATOM 0 HA ALA A 561 11.664 -6.078 -2.482 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.293 -7.359 -4.574 1.00 0.94 H new ATOM 0 HB2 ALA A 561 13.003 -6.909 -4.373 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.475 -8.573 -4.031 1.00 0.94 H new ATOM 209 N PHE A 562 9.536 -7.402 -2.184 1.00 0.55 N ATOM 210 CA PHE A 562 8.312 -8.116 -1.839 1.00 0.57 C ATOM 211 C PHE A 562 7.342 -8.004 -3.003 1.00 0.47 C ATOM 212 O PHE A 562 7.534 -7.168 -3.881 1.00 0.43 O ATOM 213 CB PHE A 562 7.670 -7.554 -0.563 1.00 0.65 C ATOM 214 CG PHE A 562 6.976 -6.226 -0.728 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.601 -6.176 -0.898 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.685 -5.037 -0.702 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.946 -4.969 -1.034 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.034 -3.825 -0.840 1.00 0.90 C ATOM 219 CZ PHE A 562 5.663 -3.792 -1.006 1.00 0.63 C ATOM 0 H PHE A 562 9.383 -6.478 -2.588 1.00 0.55 H new ATOM 0 HA PHE A 562 8.556 -9.161 -1.646 1.00 0.57 H new ATOM 0 HB2 PHE A 562 6.948 -8.280 -0.188 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.443 -7.450 0.199 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.034 -7.095 -0.924 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.757 -5.056 -0.573 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.874 -4.947 -1.162 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.597 -2.904 -0.818 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.154 -2.846 -1.114 1.00 0.63 H new ATOM 229 N LYS A 563 6.316 -8.838 -3.031 1.00 0.54 N ATOM 230 CA LYS A 563 5.358 -8.791 -4.123 1.00 0.52 C ATOM 231 C LYS A 563 4.002 -8.305 -3.631 1.00 0.45 C ATOM 232 O LYS A 563 3.454 -8.832 -2.663 1.00 0.54 O ATOM 233 CB LYS A 563 5.236 -10.159 -4.798 1.00 0.71 C ATOM 234 CG LYS A 563 4.276 -10.176 -5.981 1.00 0.80 C ATOM 235 CD LYS A 563 4.416 -11.449 -6.799 1.00 1.01 C ATOM 236 CE LYS A 563 4.199 -12.691 -5.951 1.00 1.60 C ATOM 237 NZ LYS A 563 4.210 -13.928 -6.774 1.00 2.18 N ATOM 0 H LYS A 563 6.126 -9.546 -2.322 1.00 0.54 H new ATOM 0 HA LYS A 563 5.723 -8.080 -4.865 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.222 -10.476 -5.137 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.903 -10.889 -4.061 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.252 -10.086 -5.620 1.00 0.80 H new ATOM 0 HG3 LYS A 563 4.467 -9.312 -6.617 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.695 -11.437 -7.617 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.408 -11.485 -7.249 1.00 1.01 H new ATOM 0 HE2 LYS A 563 4.978 -12.753 -5.191 1.00 1.60 H new ATOM 0 HE3 LYS A 563 3.247 -12.612 -5.426 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 4.059 -14.754 -6.161 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 3.451 -13.880 -7.483 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 5.128 -14.017 -7.255 1.00 2.18 H new ATOM 251 N CYS A 564 3.481 -7.291 -4.308 1.00 0.35 N ATOM 252 CA CYS A 564 2.202 -6.693 -3.962 1.00 0.33 C ATOM 253 C CYS A 564 1.065 -7.629 -4.372 1.00 0.33 C ATOM 254 O CYS A 564 0.852 -7.864 -5.557 1.00 0.36 O ATOM 255 CB CYS A 564 2.077 -5.341 -4.681 1.00 0.34 C ATOM 256 SG CYS A 564 0.553 -4.422 -4.355 1.00 0.41 S ATOM 0 H CYS A 564 3.935 -6.860 -5.113 1.00 0.35 H new ATOM 0 HA CYS A 564 2.142 -6.534 -2.885 1.00 0.33 H new ATOM 0 HB2 CYS A 564 2.924 -4.718 -4.395 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.155 -5.512 -5.755 1.00 0.34 H new ATOM 261 N PRO A 565 0.321 -8.171 -3.397 1.00 0.35 N ATOM 262 CA PRO A 565 -0.740 -9.158 -3.654 1.00 0.39 C ATOM 263 C PRO A 565 -1.990 -8.559 -4.294 1.00 0.41 C ATOM 264 O PRO A 565 -2.792 -9.272 -4.894 1.00 0.49 O ATOM 265 CB PRO A 565 -1.062 -9.689 -2.257 1.00 0.44 C ATOM 266 CG PRO A 565 -0.716 -8.570 -1.337 1.00 0.63 C ATOM 267 CD PRO A 565 0.465 -7.876 -1.956 1.00 0.39 C ATOM 0 HA PRO A 565 -0.413 -9.917 -4.364 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.114 -9.962 -2.170 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.481 -10.583 -2.030 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -1.556 -7.885 -1.223 1.00 0.63 H new ATOM 0 HG3 PRO A 565 -0.472 -8.944 -0.342 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.448 -6.804 -1.762 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.407 -8.256 -1.560 1.00 0.39 H new ATOM 275 N ILE A 566 -2.145 -7.249 -4.164 1.00 0.42 N ATOM 276 CA ILE A 566 -3.363 -6.576 -4.580 1.00 0.49 C ATOM 277 C ILE A 566 -3.364 -6.290 -6.086 1.00 0.45 C ATOM 278 O ILE A 566 -4.391 -6.403 -6.750 1.00 0.56 O ATOM 279 CB ILE A 566 -3.527 -5.270 -3.771 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.409 -5.580 -2.271 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.866 -4.610 -4.077 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.186 -4.364 -1.400 1.00 0.94 C ATOM 0 H ILE A 566 -1.436 -6.630 -3.771 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.209 -7.233 -4.381 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.738 -4.574 -4.057 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.318 -6.085 -1.944 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.585 -6.277 -2.120 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.960 -3.692 -3.497 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.921 -4.374 -5.140 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.676 -5.291 -3.814 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.114 -4.672 -0.357 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.262 -3.869 -1.697 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.021 -3.674 -1.518 1.00 0.94 H new ATOM 294 N CYS A 567 -2.210 -5.933 -6.622 1.00 0.40 N ATOM 295 CA CYS A 567 -2.101 -5.624 -8.040 1.00 0.43 C ATOM 296 C CYS A 567 -0.951 -6.387 -8.714 1.00 0.38 C ATOM 297 O CYS A 567 -0.637 -6.145 -9.877 1.00 0.45 O ATOM 298 CB CYS A 567 -2.038 -4.111 -8.269 1.00 0.59 C ATOM 299 SG CYS A 567 -0.631 -3.275 -7.486 1.00 0.70 S ATOM 0 H CYS A 567 -1.337 -5.850 -6.101 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.008 -5.978 -8.530 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -2.002 -3.922 -9.342 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.960 -3.664 -7.897 1.00 0.59 H new ATOM 304 N LYS A 568 -0.316 -7.292 -7.950 1.00 0.37 N ATOM 305 CA LYS A 568 0.618 -8.297 -8.494 1.00 0.44 C ATOM 306 C LYS A 568 1.971 -7.715 -8.939 1.00 0.49 C ATOM 307 O LYS A 568 2.605 -8.246 -9.851 1.00 0.62 O ATOM 308 CB LYS A 568 -0.029 -9.042 -9.675 1.00 0.55 C ATOM 309 CG LYS A 568 -1.454 -9.529 -9.415 1.00 1.14 C ATOM 310 CD LYS A 568 -1.508 -10.752 -8.513 1.00 1.37 C ATOM 311 CE LYS A 568 -1.103 -12.010 -9.253 1.00 2.17 C ATOM 312 NZ LYS A 568 -1.582 -13.234 -8.561 1.00 2.71 N ATOM 0 H LYS A 568 -0.434 -7.349 -6.938 1.00 0.37 H new ATOM 0 HA LYS A 568 0.825 -8.983 -7.673 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.037 -8.383 -10.543 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.593 -9.900 -9.931 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -2.030 -8.723 -8.960 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.931 -9.765 -10.366 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -0.848 -10.604 -7.658 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -2.518 -10.870 -8.119 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -1.507 -11.983 -10.265 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -0.017 -12.045 -9.344 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -1.286 -14.074 -9.097 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -1.177 -13.273 -7.604 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -2.620 -13.213 -8.497 1.00 2.71 H new ATOM 326 N GLU A 569 2.434 -6.647 -8.292 1.00 0.48 N ATOM 327 CA GLU A 569 3.733 -6.061 -8.637 1.00 0.61 C ATOM 328 C GLU A 569 4.847 -6.639 -7.771 1.00 0.54 C ATOM 329 O GLU A 569 4.690 -6.765 -6.563 1.00 0.52 O ATOM 330 CB GLU A 569 3.728 -4.553 -8.408 1.00 0.83 C ATOM 331 CG GLU A 569 2.519 -3.829 -8.940 1.00 1.39 C ATOM 332 CD GLU A 569 2.273 -2.570 -8.149 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.399 -1.465 -8.711 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.957 -2.691 -6.937 1.00 3.34 O ATOM 0 H GLU A 569 1.939 -6.173 -7.536 1.00 0.48 H new ATOM 0 HA GLU A 569 3.908 -6.292 -9.688 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.803 -4.364 -7.337 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.619 -4.128 -8.870 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.668 -3.583 -9.991 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.645 -4.478 -8.885 1.00 1.39 H new ATOM 341 N THR A 570 5.967 -6.974 -8.379 1.00 0.68 N ATOM 342 CA THR A 570 7.176 -7.247 -7.622 1.00 0.68 C ATOM 343 C THR A 570 7.858 -5.919 -7.282 1.00 0.66 C ATOM 344 O THR A 570 8.260 -5.169 -8.178 1.00 0.82 O ATOM 345 CB THR A 570 8.137 -8.163 -8.407 1.00 0.89 C ATOM 346 OG1 THR A 570 7.469 -9.386 -8.750 1.00 1.01 O ATOM 347 CG2 THR A 570 9.379 -8.475 -7.591 1.00 0.95 C ATOM 0 H THR A 570 6.067 -7.064 -9.390 1.00 0.68 H new ATOM 0 HA THR A 570 6.908 -7.771 -6.704 1.00 0.68 H new ATOM 0 HB THR A 570 8.441 -7.642 -9.315 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.082 -9.964 -9.250 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.040 -9.122 -8.167 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.899 -7.548 -7.350 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.091 -8.979 -6.669 1.00 0.95 H new ATOM 355 N VAL A 571 7.977 -5.631 -5.990 1.00 0.55 N ATOM 356 CA VAL A 571 8.425 -4.323 -5.525 1.00 0.60 C ATOM 357 C VAL A 571 9.879 -4.355 -5.062 1.00 0.70 C ATOM 358 O VAL A 571 10.244 -5.127 -4.179 1.00 0.72 O ATOM 359 CB VAL A 571 7.543 -3.818 -4.363 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.879 -2.374 -4.018 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.071 -3.965 -4.710 1.00 0.63 C ATOM 0 H VAL A 571 7.768 -6.291 -5.241 1.00 0.55 H new ATOM 0 HA VAL A 571 8.340 -3.644 -6.373 1.00 0.60 H new ATOM 0 HB VAL A 571 7.749 -4.429 -3.484 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.245 -2.039 -3.197 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.925 -2.305 -3.720 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.707 -1.742 -4.890 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.464 -3.604 -3.880 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.848 -3.382 -5.603 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.844 -5.015 -4.896 1.00 0.63 H new ATOM 371 N THR A 572 10.694 -3.507 -5.663 1.00 0.95 N ATOM 372 CA THR A 572 12.096 -3.375 -5.307 1.00 1.07 C ATOM 373 C THR A 572 12.340 -2.044 -4.592 1.00 1.19 C ATOM 374 O THR A 572 11.527 -1.122 -4.693 1.00 1.59 O ATOM 375 CB THR A 572 12.994 -3.475 -6.560 1.00 1.52 C ATOM 376 OG1 THR A 572 12.511 -2.587 -7.579 1.00 1.89 O ATOM 377 CG2 THR A 572 13.029 -4.900 -7.102 1.00 1.74 C ATOM 0 H THR A 572 10.400 -2.886 -6.417 1.00 0.95 H new ATOM 0 HA THR A 572 12.353 -4.192 -4.633 1.00 1.07 H new ATOM 0 HB THR A 572 14.006 -3.191 -6.272 1.00 1.52 H new ATOM 0 HG1 THR A 572 13.085 -2.654 -8.370 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.669 -4.938 -7.984 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.423 -5.570 -6.338 1.00 1.74 H new ATOM 0 HG23 THR A 572 12.020 -5.211 -7.372 1.00 1.74 H new ATOM 385 N GLY A 573 13.448 -1.937 -3.872 1.00 1.22 N ATOM 386 CA GLY A 573 13.725 -0.724 -3.132 1.00 1.36 C ATOM 387 C GLY A 573 15.122 -0.216 -3.375 1.00 1.72 C ATOM 388 O GLY A 573 16.011 -0.976 -3.752 1.00 2.20 O ATOM 0 H GLY A 573 14.157 -2.666 -3.788 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.006 0.045 -3.416 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.588 -0.911 -2.067 1.00 1.36 H new ATOM 392 N VAL A 574 15.310 1.075 -3.166 1.00 1.77 N ATOM 393 CA VAL A 574 16.562 1.736 -3.498 1.00 2.23 C ATOM 394 C VAL A 574 17.278 2.184 -2.227 1.00 2.02 C ATOM 395 O VAL A 574 16.645 2.474 -1.216 1.00 1.69 O ATOM 396 CB VAL A 574 16.308 2.964 -4.411 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.614 3.549 -4.921 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.401 2.601 -5.579 1.00 2.97 C ATOM 0 H VAL A 574 14.605 1.692 -2.764 1.00 1.77 H new ATOM 0 HA VAL A 574 17.190 1.023 -4.032 1.00 2.23 H new ATOM 0 HB VAL A 574 15.806 3.721 -3.808 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.404 4.408 -5.558 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.226 3.865 -4.076 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.151 2.794 -5.495 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.240 3.481 -6.202 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.869 1.816 -6.173 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.443 2.246 -5.199 1.00 2.97 H new ATOM 408 N TYR A 575 18.598 2.213 -2.279 1.00 2.33 N ATOM 409 CA TYR A 575 19.408 2.639 -1.148 1.00 2.23 C ATOM 410 C TYR A 575 19.566 4.156 -1.129 1.00 2.39 C ATOM 411 O TYR A 575 20.026 4.754 -2.104 1.00 2.82 O ATOM 412 CB TYR A 575 20.781 1.968 -1.215 1.00 2.60 C ATOM 413 CG TYR A 575 21.666 2.239 -0.017 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.863 2.936 -0.146 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.310 1.780 1.244 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.677 3.164 0.945 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.117 2.008 2.342 1.00 2.73 C ATOM 418 CZ TYR A 575 23.301 2.698 2.187 1.00 2.73 C ATOM 419 OH TYR A 575 24.116 2.920 3.278 1.00 2.89 O ATOM 0 H TYR A 575 19.138 1.944 -3.101 1.00 2.33 H new ATOM 0 HA TYR A 575 18.903 2.340 -0.229 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.642 0.891 -1.313 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.294 2.306 -2.115 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.160 3.305 -1.116 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.386 1.235 1.369 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.604 3.705 0.826 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.822 1.648 3.317 1.00 2.73 H new ATOM 0 HH TYR A 575 23.706 2.529 4.078 1.00 2.89 H new ATOM 429 N ASP A 576 19.174 4.778 -0.027 1.00 2.18 N ATOM 430 CA ASP A 576 19.394 6.205 0.154 1.00 2.47 C ATOM 431 C ASP A 576 20.719 6.426 0.871 1.00 2.58 C ATOM 432 O ASP A 576 20.845 6.152 2.062 1.00 2.48 O ATOM 433 CB ASP A 576 18.252 6.840 0.948 1.00 2.55 C ATOM 434 CG ASP A 576 18.426 8.341 1.123 1.00 2.97 C ATOM 435 OD1 ASP A 576 19.057 8.759 2.114 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.934 9.104 0.263 1.00 3.31 O ATOM 0 H ASP A 576 18.704 4.319 0.753 1.00 2.18 H new ATOM 0 HA ASP A 576 19.426 6.681 -0.826 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.308 6.644 0.440 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.190 6.368 1.929 1.00 2.55 H new ATOM 441 N GLU A 577 21.704 6.913 0.134 1.00 3.04 N ATOM 442 CA GLU A 577 23.068 7.043 0.639 1.00 3.38 C ATOM 443 C GLU A 577 23.186 8.104 1.734 1.00 3.38 C ATOM 444 O GLU A 577 24.059 8.011 2.600 1.00 3.60 O ATOM 445 CB GLU A 577 24.015 7.363 -0.518 1.00 4.06 C ATOM 446 CG GLU A 577 24.101 6.241 -1.540 1.00 4.31 C ATOM 447 CD GLU A 577 24.945 6.600 -2.744 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.452 6.461 -3.883 1.00 5.59 O ATOM 449 OE2 GLU A 577 26.103 7.026 -2.556 1.00 5.47 O ATOM 0 H GLU A 577 21.585 7.229 -0.828 1.00 3.04 H new ATOM 0 HA GLU A 577 23.346 6.091 1.091 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.680 8.274 -1.014 1.00 4.06 H new ATOM 0 HB3 GLU A 577 25.010 7.563 -0.121 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.517 5.354 -1.063 1.00 4.31 H new ATOM 0 HG3 GLU A 577 23.096 5.982 -1.872 1.00 4.31 H new ATOM 456 N GLU A 578 22.304 9.094 1.710 1.00 3.37 N ATOM 457 CA GLU A 578 22.353 10.175 2.691 1.00 3.52 C ATOM 458 C GLU A 578 21.967 9.679 4.079 1.00 3.20 C ATOM 459 O GLU A 578 22.657 9.954 5.060 1.00 3.42 O ATOM 460 CB GLU A 578 21.434 11.322 2.277 1.00 3.97 C ATOM 461 CG GLU A 578 21.873 12.026 1.005 1.00 4.38 C ATOM 462 CD GLU A 578 21.003 13.223 0.682 1.00 4.75 C ATOM 463 OE1 GLU A 578 20.216 13.141 -0.284 1.00 5.11 O ATOM 464 OE2 GLU A 578 21.091 14.240 1.404 1.00 5.00 O ATOM 0 H GLU A 578 21.550 9.173 1.028 1.00 3.37 H new ATOM 0 HA GLU A 578 23.380 10.538 2.728 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.424 10.935 2.138 1.00 3.97 H new ATOM 0 HB3 GLU A 578 21.388 12.050 3.087 1.00 3.97 H new ATOM 0 HG2 GLU A 578 22.908 12.350 1.110 1.00 4.38 H new ATOM 0 HG3 GLU A 578 21.842 11.322 0.173 1.00 4.38 H new ATOM 471 N SER A 579 20.870 8.947 4.159 1.00 2.95 N ATOM 472 CA SER A 579 20.397 8.419 5.429 1.00 2.96 C ATOM 473 C SER A 579 21.121 7.120 5.773 1.00 2.69 C ATOM 474 O SER A 579 21.234 6.738 6.941 1.00 3.05 O ATOM 475 CB SER A 579 18.892 8.175 5.352 1.00 3.28 C ATOM 476 OG SER A 579 18.589 7.269 4.303 1.00 3.06 O ATOM 0 H SER A 579 20.288 8.703 3.358 1.00 2.95 H new ATOM 0 HA SER A 579 20.606 9.147 6.213 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.533 7.775 6.301 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.372 9.119 5.187 1.00 3.28 H new ATOM 0 HG SER A 579 18.617 7.741 3.445 1.00 3.06 H new ATOM 482 N GLY A 580 21.627 6.453 4.738 1.00 2.44 N ATOM 483 CA GLY A 580 22.276 5.171 4.921 1.00 2.53 C ATOM 484 C GLY A 580 21.263 4.058 5.070 1.00 2.23 C ATOM 485 O GLY A 580 21.581 2.975 5.558 1.00 2.60 O ATOM 0 H GLY A 580 21.597 6.782 3.773 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.924 4.964 4.069 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.913 5.206 5.805 1.00 2.53 H new ATOM 489 N GLU A 581 20.037 4.333 4.643 1.00 1.75 N ATOM 490 CA GLU A 581 18.936 3.397 4.796 1.00 1.60 C ATOM 491 C GLU A 581 18.305 3.077 3.446 1.00 1.23 C ATOM 492 O GLU A 581 18.150 3.949 2.589 1.00 1.22 O ATOM 493 CB GLU A 581 17.888 3.990 5.746 1.00 1.80 C ATOM 494 CG GLU A 581 18.451 4.327 7.120 1.00 2.30 C ATOM 495 CD GLU A 581 17.465 5.049 8.014 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.452 6.297 8.002 1.00 3.19 O ATOM 497 OE2 GLU A 581 16.683 4.377 8.716 1.00 2.99 O ATOM 0 H GLU A 581 19.781 5.207 4.184 1.00 1.75 H new ATOM 0 HA GLU A 581 19.320 2.468 5.217 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.471 4.893 5.299 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.067 3.282 5.860 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.768 3.406 7.610 1.00 2.30 H new ATOM 0 HG3 GLU A 581 19.340 4.946 6.998 1.00 2.30 H new ATOM 504 N TRP A 582 17.977 1.808 3.248 1.00 1.16 N ATOM 505 CA TRP A 582 17.238 1.383 2.071 1.00 0.93 C ATOM 506 C TRP A 582 15.803 1.870 2.186 1.00 0.75 C ATOM 507 O TRP A 582 15.231 1.842 3.269 1.00 0.89 O ATOM 508 CB TRP A 582 17.260 -0.141 1.938 1.00 1.06 C ATOM 509 CG TRP A 582 18.601 -0.720 1.597 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.602 -1.028 2.464 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.071 -1.075 0.293 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.674 -1.547 1.778 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.371 -1.589 0.443 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.511 -1.015 -0.989 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.126 -2.025 -0.640 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.262 -1.443 -2.063 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.554 -1.951 -1.882 1.00 2.30 C ATOM 0 H TRP A 582 18.213 1.053 3.892 1.00 1.16 H new ATOM 0 HA TRP A 582 17.706 1.809 1.184 1.00 0.93 H new ATOM 0 HB2 TRP A 582 16.918 -0.579 2.876 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.546 -0.436 1.169 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.561 -0.886 3.534 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.553 -1.852 2.196 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.509 -0.640 -1.134 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.127 -2.408 -0.507 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.848 -1.386 -3.059 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.112 -2.292 -2.741 1.00 2.30 H new ATOM 528 N VAL A 583 15.219 2.309 1.082 1.00 0.62 N ATOM 529 CA VAL A 583 13.892 2.915 1.130 1.00 0.59 C ATOM 530 C VAL A 583 12.851 2.167 0.287 1.00 0.48 C ATOM 531 O VAL A 583 13.107 1.779 -0.856 1.00 0.59 O ATOM 532 CB VAL A 583 13.927 4.391 0.664 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.889 5.215 1.509 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.302 4.482 -0.808 1.00 0.98 C ATOM 0 H VAL A 583 15.634 2.260 0.152 1.00 0.62 H new ATOM 0 HA VAL A 583 13.592 2.855 2.176 1.00 0.59 H new ATOM 0 HB VAL A 583 12.926 4.803 0.794 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.891 6.247 1.157 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.572 5.188 2.552 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.894 4.801 1.424 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.321 5.528 -1.115 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.287 4.041 -0.960 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.567 3.942 -1.405 1.00 0.98 H new ATOM 544 N TRP A 584 11.688 1.951 0.892 1.00 0.50 N ATOM 545 CA TRP A 584 10.484 1.542 0.171 1.00 0.57 C ATOM 546 C TRP A 584 9.474 2.687 0.201 1.00 0.52 C ATOM 547 O TRP A 584 8.851 2.951 1.231 1.00 0.64 O ATOM 548 CB TRP A 584 9.862 0.279 0.785 1.00 0.78 C ATOM 549 CG TRP A 584 10.522 -1.000 0.368 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.460 -1.157 -0.608 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.269 -2.308 0.894 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.829 -2.472 -0.707 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.105 -3.203 0.198 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.421 -2.808 1.888 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.120 -4.570 0.466 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.430 -4.165 2.150 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.275 -5.033 1.441 1.00 2.14 C ATOM 0 H TRP A 584 11.551 2.054 1.898 1.00 0.50 H new ATOM 0 HA TRP A 584 10.758 1.308 -0.858 1.00 0.57 H new ATOM 0 HB2 TRP A 584 9.905 0.359 1.871 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.808 0.237 0.510 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.856 -0.358 -1.217 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.528 -2.846 -1.349 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.771 -2.146 2.441 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.773 -5.240 -0.074 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 8.777 -4.564 2.912 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.259 -6.089 1.669 1.00 2.14 H new ATOM 568 N LYS A 585 9.332 3.385 -0.921 1.00 0.51 N ATOM 569 CA LYS A 585 8.476 4.568 -0.981 1.00 0.51 C ATOM 570 C LYS A 585 7.019 4.163 -1.209 1.00 0.45 C ATOM 571 O LYS A 585 6.744 3.161 -1.874 1.00 0.57 O ATOM 572 CB LYS A 585 8.938 5.514 -2.093 1.00 0.73 C ATOM 573 CG LYS A 585 10.436 5.768 -2.103 1.00 1.56 C ATOM 574 CD LYS A 585 10.871 6.702 -0.979 1.00 2.54 C ATOM 575 CE LYS A 585 10.403 8.131 -1.227 1.00 3.48 C ATOM 576 NZ LYS A 585 10.923 9.077 -0.205 1.00 3.95 N ATOM 0 H LYS A 585 9.796 3.154 -1.799 1.00 0.51 H new ATOM 0 HA LYS A 585 8.551 5.090 -0.027 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.644 5.098 -3.056 1.00 0.73 H new ATOM 0 HB3 LYS A 585 8.419 6.466 -1.985 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.964 4.819 -2.009 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.723 6.199 -3.062 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.467 6.345 -0.031 1.00 2.54 H new ATOM 0 HD3 LYS A 585 11.957 6.684 -0.890 1.00 2.54 H new ATOM 0 HE2 LYS A 585 10.729 8.452 -2.216 1.00 3.48 H new ATOM 0 HE3 LYS A 585 9.313 8.160 -1.226 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.580 10.036 -0.413 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 10.591 8.787 0.737 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 11.963 9.070 -0.223 1.00 3.95 H new ATOM 590 N ASN A 586 6.101 4.958 -0.657 1.00 0.48 N ATOM 591 CA ASN A 586 4.661 4.655 -0.662 1.00 0.51 C ATOM 592 C ASN A 586 4.421 3.224 -0.212 1.00 0.39 C ATOM 593 O ASN A 586 3.606 2.507 -0.787 1.00 0.46 O ATOM 594 CB ASN A 586 4.008 4.874 -2.038 1.00 0.68 C ATOM 595 CG ASN A 586 4.216 6.270 -2.590 1.00 0.92 C ATOM 596 OD1 ASN A 586 4.287 7.247 -1.845 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.318 6.370 -3.907 1.00 1.29 N ATOM 0 H ASN A 586 6.332 5.835 -0.191 1.00 0.48 H new ATOM 0 HA ASN A 586 4.196 5.352 0.036 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.413 4.149 -2.743 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.939 4.679 -1.959 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.461 7.283 -4.340 1.00 1.29 H new ATOM 0 HD22 ASN A 586 4.254 5.534 -4.488 1.00 1.29 H new ATOM 604 N THR A 587 5.143 2.812 0.809 1.00 0.33 N ATOM 605 CA THR A 587 5.011 1.476 1.348 1.00 0.32 C ATOM 606 C THR A 587 4.593 1.554 2.812 1.00 0.30 C ATOM 607 O THR A 587 5.049 2.428 3.549 1.00 0.40 O ATOM 608 CB THR A 587 6.336 0.700 1.216 1.00 0.48 C ATOM 609 OG1 THR A 587 6.751 0.695 -0.158 1.00 0.65 O ATOM 610 CG2 THR A 587 6.194 -0.736 1.709 1.00 0.56 C ATOM 0 H THR A 587 5.834 3.391 1.286 1.00 0.33 H new ATOM 0 HA THR A 587 4.247 0.944 0.781 1.00 0.32 H new ATOM 0 HB THR A 587 7.084 1.198 1.834 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.822 1.617 -0.482 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.147 -1.254 1.601 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.899 -0.733 2.758 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.434 -1.249 1.120 1.00 0.56 H new ATOM 618 N ILE A 588 3.715 0.656 3.222 1.00 0.29 N ATOM 619 CA ILE A 588 3.214 0.638 4.584 1.00 0.30 C ATOM 620 C ILE A 588 3.199 -0.791 5.119 1.00 0.29 C ATOM 621 O ILE A 588 3.000 -1.748 4.366 1.00 0.32 O ATOM 622 CB ILE A 588 1.791 1.247 4.673 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.349 1.368 6.137 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.796 0.409 3.880 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.002 2.034 6.319 1.00 0.70 C ATOM 0 H ILE A 588 3.332 -0.076 2.625 1.00 0.29 H new ATOM 0 HA ILE A 588 3.882 1.247 5.192 1.00 0.30 H new ATOM 0 HB ILE A 588 1.818 2.246 4.238 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.313 0.372 6.579 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.100 1.934 6.687 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.196 0.854 3.956 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.100 0.376 2.834 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.771 -0.604 4.282 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.240 2.082 7.381 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.037 3.043 5.909 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.762 1.457 5.799 1.00 0.70 H new ATOM 637 N GLU A 589 3.448 -0.934 6.407 1.00 0.32 N ATOM 638 CA GLU A 589 3.366 -2.225 7.055 1.00 0.31 C ATOM 639 C GLU A 589 2.072 -2.304 7.852 1.00 0.34 C ATOM 640 O GLU A 589 1.818 -1.476 8.733 1.00 0.45 O ATOM 641 CB GLU A 589 4.597 -2.451 7.944 1.00 0.42 C ATOM 642 CG GLU A 589 4.574 -3.746 8.748 1.00 0.48 C ATOM 643 CD GLU A 589 3.893 -3.577 10.094 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.754 -4.052 10.261 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.493 -2.947 10.990 1.00 1.25 O ATOM 0 H GLU A 589 3.710 -0.167 7.026 1.00 0.32 H new ATOM 0 HA GLU A 589 3.357 -3.017 6.306 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.488 -2.445 7.316 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.688 -1.612 8.634 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.057 -4.517 8.176 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.596 -4.094 8.901 1.00 0.48 H new ATOM 652 N VAL A 590 1.251 -3.282 7.518 1.00 0.33 N ATOM 653 CA VAL A 590 -0.025 -3.480 8.181 1.00 0.43 C ATOM 654 C VAL A 590 -0.118 -4.904 8.706 1.00 0.43 C ATOM 655 O VAL A 590 -0.049 -5.857 7.931 1.00 0.44 O ATOM 656 CB VAL A 590 -1.213 -3.212 7.230 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.543 -3.403 7.947 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.125 -1.814 6.639 1.00 0.64 C ATOM 0 H VAL A 590 1.449 -3.960 6.782 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.081 -2.769 9.006 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.159 -3.936 6.417 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.361 -3.208 7.254 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.615 -4.427 8.314 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.606 -2.711 8.787 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.971 -1.647 5.973 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.145 -1.077 7.442 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.196 -1.714 6.078 1.00 0.64 H new ATOM 668 N ASN A 591 -0.251 -5.030 10.022 1.00 0.51 N ATOM 669 CA ASN A 591 -0.396 -6.325 10.685 1.00 0.58 C ATOM 670 C ASN A 591 0.808 -7.225 10.389 1.00 0.52 C ATOM 671 O ASN A 591 0.684 -8.438 10.231 1.00 0.60 O ATOM 672 CB ASN A 591 -1.715 -6.990 10.257 1.00 0.69 C ATOM 673 CG ASN A 591 -2.109 -8.185 11.112 1.00 1.16 C ATOM 674 OD1 ASN A 591 -1.794 -8.143 12.400 1.00 2.03 O flip ATOM 675 ND2 ASN A 591 -2.718 -9.132 10.617 1.00 1.55 N flip ATOM 0 H ASN A 591 -0.262 -4.236 10.662 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.428 -6.169 11.763 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.513 -6.249 10.296 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.628 -7.311 9.219 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -2.943 -9.130 9.622 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -2.998 -9.920 11.201 1.00 1.55 H new ATOM 682 N GLY A 592 1.983 -6.612 10.323 1.00 0.49 N ATOM 683 CA GLY A 592 3.204 -7.362 10.127 1.00 0.54 C ATOM 684 C GLY A 592 3.512 -7.631 8.668 1.00 0.51 C ATOM 685 O GLY A 592 4.450 -8.364 8.353 1.00 0.62 O ATOM 0 H GLY A 592 2.110 -5.603 10.402 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.035 -6.814 10.572 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.128 -8.312 10.657 1.00 0.54 H new ATOM 689 N LYS A 593 2.730 -7.050 7.771 1.00 0.42 N ATOM 690 CA LYS A 593 2.941 -7.270 6.347 1.00 0.46 C ATOM 691 C LYS A 593 3.212 -5.966 5.612 1.00 0.36 C ATOM 692 O LYS A 593 2.578 -4.949 5.878 1.00 0.33 O ATOM 693 CB LYS A 593 1.736 -7.972 5.720 1.00 0.61 C ATOM 694 CG LYS A 593 1.399 -9.325 6.338 1.00 0.82 C ATOM 695 CD LYS A 593 2.576 -10.291 6.276 1.00 1.48 C ATOM 696 CE LYS A 593 3.038 -10.538 4.850 1.00 2.13 C ATOM 697 NZ LYS A 593 4.242 -11.406 4.810 1.00 2.78 N ATOM 0 H LYS A 593 1.953 -6.430 7.999 1.00 0.42 H new ATOM 0 HA LYS A 593 3.819 -7.909 6.249 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.866 -7.321 5.807 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.926 -8.110 4.656 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.100 -9.185 7.377 1.00 0.82 H new ATOM 0 HG3 LYS A 593 0.546 -9.759 5.817 1.00 0.82 H new ATOM 0 HD2 LYS A 593 3.404 -9.891 6.861 1.00 1.48 H new ATOM 0 HD3 LYS A 593 2.291 -11.238 6.734 1.00 1.48 H new ATOM 0 HE2 LYS A 593 2.233 -11.004 4.281 1.00 2.13 H new ATOM 0 HE3 LYS A 593 3.259 -9.586 4.368 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 4.530 -11.554 3.822 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 5.017 -10.949 5.332 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 4.023 -12.324 5.248 1.00 2.78 H new ATOM 711 N TYR A 594 4.154 -6.012 4.682 1.00 0.43 N ATOM 712 CA TYR A 594 4.520 -4.838 3.902 1.00 0.40 C ATOM 713 C TYR A 594 3.743 -4.785 2.595 1.00 0.39 C ATOM 714 O TYR A 594 3.774 -5.730 1.808 1.00 0.48 O ATOM 715 CB TYR A 594 6.018 -4.837 3.601 1.00 0.53 C ATOM 716 CG TYR A 594 6.882 -4.686 4.830 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.066 -3.446 5.431 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.520 -5.786 5.387 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.860 -3.310 6.553 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.314 -5.657 6.507 1.00 1.45 C ATOM 721 CZ TYR A 594 8.464 -4.396 7.096 1.00 0.92 C ATOM 722 OH TYR A 594 9.266 -4.289 8.209 1.00 1.09 O ATOM 0 H TYR A 594 4.681 -6.853 4.448 1.00 0.43 H new ATOM 0 HA TYR A 594 4.271 -3.959 4.496 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.279 -5.767 3.096 1.00 0.53 H new ATOM 0 HB3 TYR A 594 6.240 -4.025 2.909 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.581 -2.576 5.014 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.392 -6.759 4.936 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.000 -2.336 6.999 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.814 -6.518 6.925 1.00 1.45 H new ATOM 0 HH TYR A 594 9.609 -5.174 8.451 1.00 1.09 H new ATOM 732 N PHE A 595 3.047 -3.681 2.382 1.00 0.34 N ATOM 733 CA PHE A 595 2.307 -3.457 1.146 1.00 0.36 C ATOM 734 C PHE A 595 2.512 -2.027 0.680 1.00 0.34 C ATOM 735 O PHE A 595 2.973 -1.183 1.445 1.00 0.37 O ATOM 736 CB PHE A 595 0.800 -3.690 1.336 1.00 0.42 C ATOM 737 CG PHE A 595 0.427 -5.022 1.924 1.00 0.44 C ATOM 738 CD1 PHE A 595 0.685 -6.200 1.243 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.208 -5.088 3.154 1.00 1.25 C ATOM 740 CE1 PHE A 595 0.323 -7.421 1.781 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.572 -6.303 3.696 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.309 -7.472 3.010 1.00 0.62 C ATOM 0 H PHE A 595 2.977 -2.917 3.055 1.00 0.34 H new ATOM 0 HA PHE A 595 2.683 -4.165 0.407 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.405 -2.904 1.979 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.308 -3.587 0.369 1.00 0.42 H new ATOM 0 HD1 PHE A 595 1.174 -6.164 0.281 1.00 1.30 H new ATOM 0 HD2 PHE A 595 -0.420 -4.177 3.695 1.00 1.25 H new ATOM 0 HE1 PHE A 595 0.533 -8.333 1.243 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -1.063 -6.340 4.657 1.00 1.31 H new ATOM 0 HZ PHE A 595 -0.596 -8.424 3.432 1.00 0.62 H new ATOM 752 N HIS A 596 2.182 -1.747 -0.572 1.00 0.35 N ATOM 753 CA HIS A 596 2.120 -0.366 -1.027 1.00 0.33 C ATOM 754 C HIS A 596 1.061 0.371 -0.223 1.00 0.31 C ATOM 755 O HIS A 596 -0.072 -0.097 -0.099 1.00 0.38 O ATOM 756 CB HIS A 596 1.770 -0.281 -2.515 1.00 0.39 C ATOM 757 CG HIS A 596 2.889 -0.630 -3.447 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.651 -1.259 -4.653 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.217 -0.380 -3.331 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.837 -1.369 -5.235 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.811 -0.853 -4.473 1.00 0.59 N ATOM 0 H HIS A 596 1.956 -2.445 -1.281 1.00 0.35 H new ATOM 0 HA HIS A 596 3.100 0.088 -0.882 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.930 -0.946 -2.714 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.434 0.732 -2.737 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.712 0.099 -2.499 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.998 -1.819 -6.204 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.805 -0.819 -4.699 1.00 0.59 H new ATOM 769 N SER A 597 1.435 1.523 0.313 1.00 0.30 N ATOM 770 CA SER A 597 0.521 2.345 1.087 1.00 0.32 C ATOM 771 C SER A 597 -0.611 2.833 0.193 1.00 0.33 C ATOM 772 O SER A 597 -1.737 3.030 0.645 1.00 0.42 O ATOM 773 CB SER A 597 1.268 3.531 1.708 1.00 0.38 C ATOM 774 OG SER A 597 0.417 4.305 2.535 1.00 1.13 O ATOM 0 H SER A 597 2.374 1.911 0.224 1.00 0.30 H new ATOM 0 HA SER A 597 0.099 1.748 1.895 1.00 0.32 H new ATOM 0 HB2 SER A 597 2.111 3.165 2.293 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.678 4.159 0.917 1.00 0.38 H new ATOM 0 HG SER A 597 0.923 5.052 2.917 1.00 1.13 H new ATOM 780 N THR A 598 -0.292 3.004 -1.084 1.00 0.31 N ATOM 781 CA THR A 598 -1.274 3.369 -2.084 1.00 0.36 C ATOM 782 C THR A 598 -2.355 2.280 -2.200 1.00 0.38 C ATOM 783 O THR A 598 -3.545 2.568 -2.320 1.00 0.47 O ATOM 784 CB THR A 598 -0.587 3.570 -3.448 1.00 0.45 C ATOM 785 OG1 THR A 598 0.595 4.369 -3.278 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.529 4.249 -4.431 1.00 1.33 C ATOM 0 H THR A 598 0.654 2.893 -1.450 1.00 0.31 H new ATOM 0 HA THR A 598 -1.748 4.302 -1.780 1.00 0.36 H new ATOM 0 HB THR A 598 -0.315 2.593 -3.849 1.00 0.45 H new ATOM 0 HG1 THR A 598 1.032 4.495 -4.146 1.00 1.40 H new ATOM 0 HG21 THR A 598 -1.023 4.381 -5.388 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.416 3.631 -4.572 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.824 5.222 -4.039 1.00 1.33 H new ATOM 794 N CYS A 599 -1.914 1.030 -2.108 1.00 0.40 N ATOM 795 CA CYS A 599 -2.780 -0.132 -2.294 1.00 0.52 C ATOM 796 C CYS A 599 -3.712 -0.366 -1.110 1.00 0.59 C ATOM 797 O CYS A 599 -4.787 -0.933 -1.267 1.00 0.81 O ATOM 798 CB CYS A 599 -1.943 -1.379 -2.536 1.00 0.65 C ATOM 799 SG CYS A 599 -0.876 -1.282 -4.004 1.00 0.80 S ATOM 0 H CYS A 599 -0.944 0.792 -1.902 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.402 0.076 -3.165 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.321 -1.562 -1.660 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.609 -2.236 -2.640 1.00 0.65 H new ATOM 804 N TYR A 600 -3.296 0.037 0.076 1.00 0.72 N ATOM 805 CA TYR A 600 -4.063 -0.246 1.282 1.00 0.76 C ATOM 806 C TYR A 600 -5.494 0.284 1.158 1.00 0.92 C ATOM 807 O TYR A 600 -6.442 -0.340 1.632 1.00 1.32 O ATOM 808 CB TYR A 600 -3.372 0.364 2.506 1.00 1.23 C ATOM 809 CG TYR A 600 -4.102 0.123 3.812 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.681 1.177 4.506 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.220 -1.156 4.345 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.354 0.968 5.696 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.892 -1.376 5.534 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.431 -0.331 6.217 1.00 1.34 C ATOM 815 OH TYR A 600 -6.132 -0.524 7.390 1.00 1.50 O ATOM 0 H TYR A 600 -2.435 0.560 0.234 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.112 -1.327 1.409 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.365 -0.046 2.584 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.267 1.438 2.353 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.604 2.179 4.109 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.779 -1.992 3.822 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.814 1.795 6.217 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.989 -2.380 5.921 1.00 1.88 H new ATOM 0 HH TYR A 600 -6.105 -1.472 7.635 1.00 1.50 H new ATOM 825 N HIS A 601 -5.646 1.421 0.501 1.00 1.32 N ATOM 826 CA HIS A 601 -6.954 2.039 0.337 1.00 2.05 C ATOM 827 C HIS A 601 -7.808 1.270 -0.677 1.00 2.31 C ATOM 828 O HIS A 601 -9.012 1.090 -0.472 1.00 2.87 O ATOM 829 CB HIS A 601 -6.798 3.500 -0.086 1.00 2.65 C ATOM 830 CG HIS A 601 -6.006 4.313 0.896 1.00 3.21 C ATOM 831 ND1 HIS A 601 -6.604 5.233 1.720 1.00 3.75 N ATOM 832 CD2 HIS A 601 -4.674 4.297 1.148 1.00 3.78 C ATOM 833 CE1 HIS A 601 -5.631 5.754 2.448 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.442 5.217 2.137 1.00 4.52 N ATOM 0 H HIS A 601 -4.879 1.937 0.071 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.469 2.005 1.297 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.310 3.541 -1.060 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.786 3.945 -0.205 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -3.936 3.677 0.662 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -5.776 6.517 3.199 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -3.541 5.448 2.555 1.00 4.52 H new ATOM 842 N GLU A 602 -7.183 0.798 -1.760 1.00 2.11 N ATOM 843 CA GLU A 602 -7.918 0.100 -2.812 1.00 2.52 C ATOM 844 C GLU A 602 -8.393 -1.271 -2.332 1.00 2.51 C ATOM 845 O GLU A 602 -9.499 -1.706 -2.663 1.00 3.03 O ATOM 846 CB GLU A 602 -7.072 -0.027 -4.093 1.00 2.62 C ATOM 847 CG GLU A 602 -5.847 -0.929 -3.976 1.00 2.43 C ATOM 848 CD GLU A 602 -4.909 -0.817 -5.163 1.00 3.14 C ATOM 849 OE1 GLU A 602 -5.194 -0.007 -6.075 1.00 3.38 O ATOM 850 OE2 GLU A 602 -3.895 -1.547 -5.201 1.00 3.85 O ATOM 0 H GLU A 602 -6.181 0.886 -1.928 1.00 2.11 H new ATOM 0 HA GLU A 602 -8.799 0.696 -3.053 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -7.708 -0.407 -4.893 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -6.743 0.968 -4.392 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.303 -0.676 -3.066 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.174 -1.964 -3.875 1.00 2.43 H new ATOM 857 N THR A 603 -7.585 -1.925 -1.507 1.00 2.11 N ATOM 858 CA THR A 603 -7.894 -3.280 -1.073 1.00 2.36 C ATOM 859 C THR A 603 -8.891 -3.285 0.086 1.00 2.86 C ATOM 860 O THR A 603 -9.530 -4.298 0.357 1.00 3.30 O ATOM 861 CB THR A 603 -6.621 -4.056 -0.666 1.00 2.18 C ATOM 862 OG1 THR A 603 -6.929 -5.444 -0.490 1.00 2.46 O ATOM 863 CG2 THR A 603 -6.017 -3.504 0.620 1.00 2.65 C ATOM 0 H THR A 603 -6.718 -1.543 -1.128 1.00 2.11 H new ATOM 0 HA THR A 603 -8.347 -3.782 -1.928 1.00 2.36 H new ATOM 0 HB THR A 603 -5.890 -3.937 -1.466 1.00 2.18 H new ATOM 0 HG1 THR A 603 -7.849 -5.536 -0.164 1.00 2.46 H new ATOM 0 HG21 THR A 603 -5.124 -4.074 0.876 1.00 2.65 H new ATOM 0 HG22 THR A 603 -5.751 -2.457 0.477 1.00 2.65 H new ATOM 0 HG23 THR A 603 -6.744 -3.587 1.428 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.663 -2.397 -5.487 1.00 0.42 ZN