USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=16 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 NoAdj-H: A 596 HIS HD1 : A 596 HIS ND1 : A 701 ZNZN :(H bumps) USER MOD Set 1.1: A 586 ASN : amide:sc= -1.11 K(o=-1.2,f=-5.4!) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 556 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 557 SER OG : rot 154:sc= 0.0109 USER MOD Single : A 558 GLN :FLIP amide:sc= 0 F(o=-0.67,f=0) 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+ -170:sc= 0 (180deg=-0.121) 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 -17:sc= 0.00586 USER MOD Single : A 579 SER OG : rot -78:sc= 0.899 USER MOD Single : A 585 LYS NZ :NH3+ -161:sc= -0.0521 (180deg=-0.362) USER MOD Single : A 587 THR OG1 : rot -130:sc= -0.284 USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 594 TYR OH : rot -119:sc= 0.256 USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.0292 X(o=-0.029,f=0) USER MOD Single : A 603 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.907 10.002 2.283 1.00 3.09 N ATOM 2 CA GLY A 548 5.321 10.020 1.956 1.00 3.16 C ATOM 3 C GLY A 548 6.113 9.058 2.806 1.00 2.99 C ATOM 4 O GLY A 548 7.345 9.099 2.825 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.452 9.766 0.904 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.711 11.029 2.092 1.00 3.16 H new ATOM 8 N LYS A 549 5.403 8.195 3.513 1.00 2.86 N ATOM 9 CA LYS A 549 6.030 7.219 4.382 1.00 2.83 C ATOM 10 C LYS A 549 6.712 6.128 3.569 1.00 2.11 C ATOM 11 O LYS A 549 6.138 5.592 2.616 1.00 1.90 O ATOM 12 CB LYS A 549 4.993 6.613 5.331 1.00 3.31 C ATOM 13 CG LYS A 549 4.481 7.599 6.371 1.00 4.11 C ATOM 14 CD LYS A 549 5.597 8.039 7.298 1.00 4.62 C ATOM 15 CE LYS A 549 5.172 9.190 8.191 1.00 5.30 C ATOM 16 NZ LYS A 549 6.252 9.577 9.130 1.00 5.90 N ATOM 0 H LYS A 549 4.384 8.152 3.500 1.00 2.86 H new ATOM 0 HA LYS A 549 6.793 7.725 4.974 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.151 6.240 4.748 1.00 3.31 H new ATOM 0 HB3 LYS A 549 5.433 5.755 5.839 1.00 3.31 H new ATOM 0 HG2 LYS A 549 4.053 8.469 5.873 1.00 4.11 H new ATOM 0 HG3 LYS A 549 3.682 7.138 6.951 1.00 4.11 H new ATOM 0 HD2 LYS A 549 5.909 7.197 7.916 1.00 4.62 H new ATOM 0 HD3 LYS A 549 6.463 8.339 6.707 1.00 4.62 H new ATOM 0 HE2 LYS A 549 4.899 10.047 7.576 1.00 5.30 H new ATOM 0 HE3 LYS A 549 4.283 8.906 8.754 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 5.928 10.366 9.725 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 6.495 8.765 9.733 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 7.091 9.872 8.591 1.00 5.90 H new ATOM 30 N TYR A 550 7.943 5.834 3.943 1.00 1.94 N ATOM 31 CA TYR A 550 8.713 4.784 3.307 1.00 1.39 C ATOM 32 C TYR A 550 9.205 3.809 4.367 1.00 1.35 C ATOM 33 O TYR A 550 9.265 4.148 5.551 1.00 1.69 O ATOM 34 CB TYR A 550 9.901 5.367 2.527 1.00 1.47 C ATOM 35 CG TYR A 550 11.065 5.822 3.387 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.201 5.035 3.538 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.016 7.038 4.060 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.252 5.448 4.335 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.062 7.459 4.855 1.00 2.61 C ATOM 40 CZ TYR A 550 13.221 6.650 4.938 1.00 2.43 C ATOM 41 OH TYR A 550 14.217 7.076 5.792 1.00 2.79 O ATOM 0 H TYR A 550 8.436 6.316 4.695 1.00 1.94 H new ATOM 0 HA TYR A 550 8.073 4.260 2.597 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.259 4.616 1.823 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.550 6.214 1.938 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.263 4.087 3.025 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.142 7.665 3.958 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.105 4.800 4.475 1.00 2.32 H new ATOM 0 HE2 TYR A 550 11.998 8.387 5.403 1.00 2.61 H new ATOM 0 HH TYR A 550 14.004 7.974 6.121 1.00 2.79 H new ATOM 51 N VAL A 551 9.550 2.610 3.945 1.00 1.06 N ATOM 52 CA VAL A 551 10.077 1.607 4.855 1.00 1.12 C ATOM 53 C VAL A 551 11.483 1.232 4.420 1.00 0.95 C ATOM 54 O VAL A 551 11.729 1.009 3.238 1.00 0.76 O ATOM 55 CB VAL A 551 9.194 0.336 4.875 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.753 -0.700 5.844 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.758 0.686 5.237 1.00 1.44 C ATOM 0 H VAL A 551 9.476 2.303 2.975 1.00 1.06 H new ATOM 0 HA VAL A 551 10.085 2.029 5.860 1.00 1.12 H new ATOM 0 HB VAL A 551 9.202 -0.096 3.874 1.00 1.29 H new ATOM 0 HG11 VAL A 551 9.115 -1.584 5.840 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.761 -0.979 5.537 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.783 -0.279 6.849 1.00 1.52 H new ATOM 0 HG21 VAL A 551 7.154 -0.221 5.246 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.734 1.148 6.224 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.357 1.382 4.501 1.00 1.44 H new ATOM 67 N VAL A 552 12.408 1.197 5.366 1.00 1.09 N ATOM 68 CA VAL A 552 13.783 0.822 5.067 1.00 1.03 C ATOM 69 C VAL A 552 13.831 -0.631 4.620 1.00 1.04 C ATOM 70 O VAL A 552 13.313 -1.510 5.307 1.00 1.24 O ATOM 71 CB VAL A 552 14.702 1.018 6.293 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.134 0.614 5.980 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.657 2.459 6.769 1.00 1.38 C ATOM 0 H VAL A 552 12.234 1.423 6.345 1.00 1.09 H new ATOM 0 HA VAL A 552 14.143 1.469 4.267 1.00 1.03 H new ATOM 0 HB VAL A 552 14.334 0.372 7.090 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.756 0.764 6.863 1.00 1.21 H new ATOM 0 HG12 VAL A 552 16.161 -0.437 5.691 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.514 1.225 5.161 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.311 2.577 7.633 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.992 3.118 5.968 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.636 2.718 7.048 1.00 1.38 H new ATOM 83 N VAL A 553 14.440 -0.868 3.463 1.00 0.91 N ATOM 84 CA VAL A 553 14.487 -2.201 2.879 1.00 1.01 C ATOM 85 C VAL A 553 15.185 -3.177 3.814 1.00 1.28 C ATOM 86 O VAL A 553 16.345 -2.983 4.185 1.00 1.38 O ATOM 87 CB VAL A 553 15.213 -2.201 1.521 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.221 -3.592 0.912 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.571 -1.208 0.565 1.00 0.77 C ATOM 0 H VAL A 553 14.909 -0.150 2.910 1.00 0.91 H new ATOM 0 HA VAL A 553 13.455 -2.516 2.725 1.00 1.01 H new ATOM 0 HB VAL A 553 16.245 -1.895 1.693 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.739 -3.567 -0.047 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.734 -4.280 1.584 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.195 -3.929 0.761 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.101 -1.225 -0.388 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.528 -1.479 0.405 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.624 -0.206 0.991 1.00 0.77 H new ATOM 99 N PRO A 554 14.473 -4.234 4.209 1.00 1.48 N ATOM 100 CA PRO A 554 15.014 -5.269 5.087 1.00 1.79 C ATOM 101 C PRO A 554 16.217 -5.969 4.462 1.00 1.89 C ATOM 102 O PRO A 554 16.192 -6.346 3.288 1.00 1.85 O ATOM 103 CB PRO A 554 13.849 -6.257 5.247 1.00 1.98 C ATOM 104 CG PRO A 554 12.627 -5.491 4.859 1.00 1.83 C ATOM 105 CD PRO A 554 13.076 -4.487 3.836 1.00 1.49 C ATOM 0 HA PRO A 554 15.369 -4.858 6.032 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.984 -7.131 4.610 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.778 -6.618 6.273 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.865 -6.153 4.448 1.00 1.83 H new ATOM 0 HG3 PRO A 554 12.186 -4.996 5.724 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.994 -4.880 2.823 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.477 -3.577 3.874 1.00 1.49 H new ATOM 113 N GLU A 555 17.256 -6.175 5.264 1.00 2.09 N ATOM 114 CA GLU A 555 18.476 -6.819 4.790 1.00 2.26 C ATOM 115 C GLU A 555 18.325 -8.336 4.792 1.00 2.52 C ATOM 116 O GLU A 555 19.240 -9.069 4.417 1.00 2.79 O ATOM 117 CB GLU A 555 19.675 -6.397 5.644 1.00 2.49 C ATOM 118 CG GLU A 555 19.458 -6.555 7.138 1.00 2.97 C ATOM 119 CD GLU A 555 20.712 -6.252 7.933 1.00 3.60 C ATOM 120 OE1 GLU A 555 21.278 -7.189 8.530 1.00 3.96 O ATOM 121 OE2 GLU A 555 21.149 -5.083 7.939 1.00 4.17 O ATOM 0 H GLU A 555 17.278 -5.905 6.247 1.00 2.09 H new ATOM 0 HA GLU A 555 18.653 -6.496 3.764 1.00 2.26 H new ATOM 0 HB2 GLU A 555 20.543 -6.987 5.349 1.00 2.49 H new ATOM 0 HB3 GLU A 555 19.911 -5.355 5.430 1.00 2.49 H new ATOM 0 HG2 GLU A 555 18.656 -5.890 7.459 1.00 2.97 H new ATOM 0 HG3 GLU A 555 19.132 -7.573 7.351 1.00 2.97 H new ATOM 128 N THR A 556 17.162 -8.798 5.223 1.00 2.71 N ATOM 129 CA THR A 556 16.840 -10.210 5.178 1.00 3.11 C ATOM 130 C THR A 556 16.391 -10.605 3.776 1.00 2.98 C ATOM 131 O THR A 556 16.572 -11.746 3.346 1.00 3.43 O ATOM 132 CB THR A 556 15.746 -10.551 6.202 1.00 3.64 C ATOM 133 OG1 THR A 556 14.647 -9.639 6.059 1.00 3.57 O ATOM 134 CG2 THR A 556 16.293 -10.484 7.619 1.00 4.04 C ATOM 0 H THR A 556 16.424 -8.210 5.609 1.00 2.71 H new ATOM 0 HA THR A 556 17.737 -10.774 5.432 1.00 3.11 H new ATOM 0 HB THR A 556 15.401 -11.568 6.015 1.00 3.64 H new ATOM 0 HG1 THR A 556 13.951 -9.861 6.712 1.00 3.57 H new ATOM 0 HG21 THR A 556 15.501 -10.729 8.327 1.00 4.04 H new ATOM 0 HG22 THR A 556 17.110 -11.197 7.728 1.00 4.04 H new ATOM 0 HG23 THR A 556 16.661 -9.478 7.820 1.00 4.04 H new ATOM 142 N SER A 557 15.828 -9.635 3.061 1.00 2.67 N ATOM 143 CA SER A 557 15.398 -9.845 1.692 1.00 2.68 C ATOM 144 C SER A 557 16.592 -9.731 0.753 1.00 2.64 C ATOM 145 O SER A 557 17.124 -8.642 0.535 1.00 2.97 O ATOM 146 CB SER A 557 14.318 -8.828 1.300 1.00 2.59 C ATOM 147 OG SER A 557 13.912 -9.001 -0.051 1.00 3.03 O ATOM 0 H SER A 557 15.661 -8.693 3.414 1.00 2.67 H new ATOM 0 HA SER A 557 14.971 -10.845 1.610 1.00 2.68 H new ATOM 0 HB2 SER A 557 13.456 -8.938 1.958 1.00 2.59 H new ATOM 0 HB3 SER A 557 14.700 -7.817 1.441 1.00 2.59 H new ATOM 0 HG SER A 557 12.998 -8.667 -0.163 1.00 3.03 H new ATOM 153 N GLN A 558 17.012 -10.860 0.197 1.00 2.76 N ATOM 154 CA GLN A 558 18.139 -10.878 -0.728 1.00 2.88 C ATOM 155 C GLN A 558 17.723 -10.339 -2.092 1.00 2.48 C ATOM 156 O GLN A 558 18.535 -10.245 -3.012 1.00 2.89 O ATOM 157 CB GLN A 558 18.705 -12.295 -0.855 1.00 3.45 C ATOM 158 CG GLN A 558 19.186 -12.855 0.472 1.00 4.09 C ATOM 159 CD GLN A 558 19.846 -14.218 0.351 1.00 4.62 C ATOM 160 OE1 GLN A 558 19.412 -15.017 -0.612 1.00 5.05 O flip ATOM 161 NE2 GLN A 558 20.741 -14.556 1.129 1.00 5.06 N flip ATOM 0 H GLN A 558 16.591 -11.773 0.369 1.00 2.76 H new ATOM 0 HA GLN A 558 18.921 -10.231 -0.331 1.00 2.88 H new ATOM 0 HB2 GLN A 558 17.939 -12.952 -1.266 1.00 3.45 H new ATOM 0 HB3 GLN A 558 19.533 -12.289 -1.564 1.00 3.45 H new ATOM 0 HG2 GLN A 558 19.894 -12.156 0.917 1.00 4.09 H new ATOM 0 HG3 GLN A 558 18.339 -12.929 1.154 1.00 4.09 H new ATOM 0 HE21 GLN A 558 21.051 -13.915 1.859 1.00 5.06 H new ATOM 0 HE22 GLN A 558 21.172 -15.477 1.042 1.00 5.06 H new ATOM 170 N ASP A 559 16.448 -9.989 -2.206 1.00 2.20 N ATOM 171 CA ASP A 559 15.917 -9.385 -3.419 1.00 2.05 C ATOM 172 C ASP A 559 15.762 -7.881 -3.247 1.00 1.86 C ATOM 173 O ASP A 559 15.651 -7.143 -4.228 1.00 2.54 O ATOM 174 CB ASP A 559 14.548 -9.977 -3.768 1.00 2.32 C ATOM 175 CG ASP A 559 14.609 -11.431 -4.175 1.00 2.68 C ATOM 176 OD1 ASP A 559 14.648 -11.710 -5.388 1.00 3.23 O ATOM 177 OD2 ASP A 559 14.651 -12.302 -3.277 1.00 3.03 O ATOM 0 H ASP A 559 15.758 -10.115 -1.465 1.00 2.20 H new ATOM 0 HA ASP A 559 16.623 -9.594 -4.223 1.00 2.05 H new ATOM 0 HB2 ASP A 559 13.887 -9.876 -2.908 1.00 2.32 H new ATOM 0 HB3 ASP A 559 14.106 -9.398 -4.579 1.00 2.32 H new ATOM 182 N MET A 560 15.747 -7.444 -1.981 1.00 1.49 N ATOM 183 CA MET A 560 15.466 -6.051 -1.623 1.00 1.29 C ATOM 184 C MET A 560 14.071 -5.663 -2.100 1.00 1.12 C ATOM 185 O MET A 560 13.758 -4.484 -2.275 1.00 1.23 O ATOM 186 CB MET A 560 16.514 -5.092 -2.210 1.00 1.34 C ATOM 187 CG MET A 560 17.898 -5.215 -1.578 1.00 1.59 C ATOM 188 SD MET A 560 18.785 -6.711 -2.058 1.00 2.25 S ATOM 189 CE MET A 560 20.291 -6.539 -1.095 1.00 2.61 C ATOM 0 H MET A 560 15.929 -8.047 -1.178 1.00 1.49 H new ATOM 0 HA MET A 560 15.514 -5.968 -0.537 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.598 -5.275 -3.281 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.161 -4.068 -2.089 1.00 1.34 H new ATOM 0 HG2 MET A 560 18.493 -4.345 -1.856 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.795 -5.197 -0.493 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.944 -7.391 -1.285 1.00 2.61 H new ATOM 0 HE2 MET A 560 20.802 -5.620 -1.380 1.00 2.61 H new ATOM 0 HE3 MET A 560 20.042 -6.502 -0.034 1.00 2.61 H new ATOM 199 N ALA A 561 13.235 -6.673 -2.293 1.00 0.94 N ATOM 200 CA ALA A 561 11.935 -6.483 -2.907 1.00 0.77 C ATOM 201 C ALA A 561 10.887 -7.421 -2.313 1.00 0.73 C ATOM 202 O ALA A 561 11.218 -8.418 -1.668 1.00 0.95 O ATOM 203 CB ALA A 561 12.045 -6.710 -4.408 1.00 0.94 C ATOM 0 H ALA A 561 13.439 -7.637 -2.030 1.00 0.94 H new ATOM 0 HA ALA A 561 11.612 -5.461 -2.709 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.068 -6.567 -4.870 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.754 -6.000 -4.832 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.391 -7.726 -4.598 1.00 0.94 H new ATOM 209 N PHE A 562 9.623 -7.081 -2.528 1.00 0.55 N ATOM 210 CA PHE A 562 8.514 -7.972 -2.214 1.00 0.57 C ATOM 211 C PHE A 562 7.459 -7.801 -3.298 1.00 0.47 C ATOM 212 O PHE A 562 7.412 -6.755 -3.936 1.00 0.43 O ATOM 213 CB PHE A 562 7.919 -7.670 -0.828 1.00 0.65 C ATOM 214 CG PHE A 562 7.099 -6.404 -0.743 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.717 -6.435 -0.844 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.725 -5.173 -0.580 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.976 -5.268 -0.782 1.00 0.84 C ATOM 218 CE2 PHE A 562 6.987 -4.005 -0.515 1.00 0.90 C ATOM 219 CZ PHE A 562 5.562 -4.089 -0.562 1.00 0.63 C ATOM 0 H PHE A 562 9.338 -6.185 -2.923 1.00 0.55 H new ATOM 0 HA PHE A 562 8.870 -9.002 -2.184 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.293 -8.510 -0.528 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.734 -7.606 -0.107 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.212 -7.381 -0.973 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.801 -5.128 -0.503 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.905 -5.312 -0.914 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.479 -3.047 -0.430 1.00 0.90 H new ATOM 0 HZ PHE A 562 4.961 -3.203 -0.420 1.00 0.63 H new ATOM 229 N LYS A 563 6.630 -8.802 -3.526 1.00 0.54 N ATOM 230 CA LYS A 563 5.656 -8.716 -4.609 1.00 0.52 C ATOM 231 C LYS A 563 4.287 -8.319 -4.067 1.00 0.45 C ATOM 232 O LYS A 563 3.708 -9.015 -3.234 1.00 0.54 O ATOM 233 CB LYS A 563 5.591 -10.038 -5.382 1.00 0.71 C ATOM 234 CG LYS A 563 4.729 -9.971 -6.636 1.00 0.80 C ATOM 235 CD LYS A 563 5.020 -11.133 -7.576 1.00 1.01 C ATOM 236 CE LYS A 563 4.241 -11.006 -8.876 1.00 1.60 C ATOM 237 NZ LYS A 563 4.563 -12.093 -9.845 1.00 2.18 N ATOM 0 H LYS A 563 6.606 -9.670 -2.991 1.00 0.54 H new ATOM 0 HA LYS A 563 5.976 -7.941 -5.305 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.602 -10.335 -5.662 1.00 0.71 H new ATOM 0 HB3 LYS A 563 5.201 -10.815 -4.724 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.676 -9.983 -6.356 1.00 0.80 H new ATOM 0 HG3 LYS A 563 4.910 -9.029 -7.153 1.00 0.80 H new ATOM 0 HD2 LYS A 563 6.088 -11.169 -7.792 1.00 1.01 H new ATOM 0 HD3 LYS A 563 4.762 -12.072 -7.086 1.00 1.01 H new ATOM 0 HE2 LYS A 563 3.173 -11.023 -8.659 1.00 1.60 H new ATOM 0 HE3 LYS A 563 4.458 -10.041 -9.333 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 4.006 -11.960 -10.713 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.577 -12.063 -10.076 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 4.331 -13.015 -9.423 1.00 2.18 H new ATOM 251 N CYS A 564 3.779 -7.197 -4.567 1.00 0.35 N ATOM 252 CA CYS A 564 2.534 -6.611 -4.083 1.00 0.33 C ATOM 253 C CYS A 564 1.333 -7.515 -4.357 1.00 0.33 C ATOM 254 O CYS A 564 1.002 -7.788 -5.505 1.00 0.36 O ATOM 255 CB CYS A 564 2.322 -5.251 -4.751 1.00 0.34 C ATOM 256 SG CYS A 564 0.760 -4.432 -4.345 1.00 0.41 S ATOM 0 H CYS A 564 4.219 -6.668 -5.320 1.00 0.35 H new ATOM 0 HA CYS A 564 2.615 -6.492 -3.003 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.144 -4.593 -4.469 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.376 -5.382 -5.832 1.00 0.34 H new ATOM 261 N PRO A 565 0.665 -7.982 -3.294 1.00 0.35 N ATOM 262 CA PRO A 565 -0.506 -8.869 -3.405 1.00 0.39 C ATOM 263 C PRO A 565 -1.734 -8.171 -3.996 1.00 0.41 C ATOM 264 O PRO A 565 -2.627 -8.825 -4.526 1.00 0.49 O ATOM 265 CB PRO A 565 -0.779 -9.293 -1.953 1.00 0.44 C ATOM 266 CG PRO A 565 0.462 -8.941 -1.206 1.00 0.63 C ATOM 267 CD PRO A 565 1.015 -7.727 -1.891 1.00 0.39 C ATOM 0 HA PRO A 565 -0.309 -9.702 -4.080 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.645 -8.771 -1.546 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.990 -10.360 -1.887 1.00 0.44 H new ATOM 0 HG2 PRO A 565 0.243 -8.734 -0.158 1.00 0.63 H new ATOM 0 HG3 PRO A 565 1.178 -9.763 -1.226 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.564 -6.807 -1.519 1.00 0.39 H new ATOM 0 HD3 PRO A 565 2.092 -7.634 -1.750 1.00 0.39 H new ATOM 275 N ILE A 566 -1.770 -6.843 -3.910 1.00 0.42 N ATOM 276 CA ILE A 566 -2.920 -6.079 -4.382 1.00 0.49 C ATOM 277 C ILE A 566 -2.962 -6.012 -5.910 1.00 0.45 C ATOM 278 O ILE A 566 -4.020 -6.157 -6.515 1.00 0.56 O ATOM 279 CB ILE A 566 -2.903 -4.644 -3.818 1.00 0.57 C ATOM 280 CG1 ILE A 566 -2.815 -4.662 -2.287 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.139 -3.883 -4.275 1.00 0.68 C ATOM 282 CD1 ILE A 566 -4.027 -5.264 -1.606 1.00 0.94 C ATOM 0 H ILE A 566 -1.018 -6.276 -3.519 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.809 -6.599 -4.025 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.019 -4.134 -4.201 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -1.929 -5.223 -1.991 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.680 -3.641 -1.929 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.114 -2.872 -3.870 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.156 -3.837 -5.364 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.033 -4.394 -3.919 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.887 -5.240 -0.525 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -4.915 -4.690 -1.870 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.152 -6.296 -1.932 1.00 0.94 H new ATOM 294 N CYS A 567 -1.804 -5.797 -6.531 1.00 0.40 N ATOM 295 CA CYS A 567 -1.742 -5.589 -7.976 1.00 0.43 C ATOM 296 C CYS A 567 -0.812 -6.589 -8.656 1.00 0.38 C ATOM 297 O CYS A 567 -0.624 -6.541 -9.869 1.00 0.45 O ATOM 298 CB CYS A 567 -1.322 -4.148 -8.286 1.00 0.59 C ATOM 299 SG CYS A 567 0.334 -3.685 -7.668 1.00 0.70 S ATOM 0 H CYS A 567 -0.900 -5.762 -6.059 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.740 -5.758 -8.380 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.346 -4.001 -9.366 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.058 -3.469 -7.856 1.00 0.59 H new ATOM 304 N LYS A 568 -0.233 -7.482 -7.854 1.00 0.37 N ATOM 305 CA LYS A 568 0.628 -8.560 -8.353 1.00 0.44 C ATOM 306 C LYS A 568 1.869 -8.021 -9.056 1.00 0.49 C ATOM 307 O LYS A 568 2.432 -8.677 -9.931 1.00 0.62 O ATOM 308 CB LYS A 568 -0.153 -9.508 -9.279 1.00 0.55 C ATOM 309 CG LYS A 568 -0.995 -10.546 -8.547 1.00 1.14 C ATOM 310 CD LYS A 568 -2.096 -9.906 -7.714 1.00 1.37 C ATOM 311 CE LYS A 568 -2.890 -10.945 -6.944 1.00 2.17 C ATOM 312 NZ LYS A 568 -3.594 -11.894 -7.843 1.00 2.71 N ATOM 0 H LYS A 568 -0.346 -7.481 -6.840 1.00 0.37 H new ATOM 0 HA LYS A 568 0.965 -9.127 -7.485 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.805 -8.915 -9.920 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.552 -10.023 -9.931 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.439 -11.228 -9.272 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -0.352 -11.143 -7.900 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -1.657 -9.192 -7.017 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -2.766 -9.345 -8.365 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.219 -11.499 -6.288 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -3.618 -10.444 -6.306 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.253 -12.475 -7.287 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -4.124 -11.362 -8.563 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -2.899 -12.510 -8.310 1.00 2.71 H new ATOM 326 N GLU A 569 2.304 -6.834 -8.653 1.00 0.48 N ATOM 327 CA GLU A 569 3.503 -6.237 -9.208 1.00 0.61 C ATOM 328 C GLU A 569 4.635 -6.280 -8.196 1.00 0.54 C ATOM 329 O GLU A 569 4.429 -6.023 -7.008 1.00 0.52 O ATOM 330 CB GLU A 569 3.226 -4.799 -9.638 1.00 0.83 C ATOM 331 CG GLU A 569 2.343 -4.701 -10.874 1.00 1.39 C ATOM 332 CD GLU A 569 3.058 -5.136 -12.142 1.00 2.55 C ATOM 333 OE1 GLU A 569 3.765 -6.170 -12.119 1.00 3.15 O ATOM 334 OE2 GLU A 569 2.903 -4.454 -13.175 1.00 3.34 O ATOM 0 H GLU A 569 1.841 -6.268 -7.942 1.00 0.48 H new ATOM 0 HA GLU A 569 3.804 -6.811 -10.085 1.00 0.61 H new ATOM 0 HB2 GLU A 569 2.749 -4.266 -8.815 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.173 -4.297 -9.836 1.00 0.83 H new ATOM 0 HG2 GLU A 569 1.456 -5.319 -10.732 1.00 1.39 H new ATOM 0 HG3 GLU A 569 2.000 -3.673 -10.990 1.00 1.39 H new ATOM 341 N THR A 570 5.819 -6.621 -8.673 1.00 0.68 N ATOM 342 CA THR A 570 6.992 -6.721 -7.826 1.00 0.68 C ATOM 343 C THR A 570 7.421 -5.336 -7.345 1.00 0.66 C ATOM 344 O THR A 570 7.652 -4.431 -8.148 1.00 0.82 O ATOM 345 CB THR A 570 8.151 -7.376 -8.599 1.00 0.89 C ATOM 346 OG1 THR A 570 7.717 -8.632 -9.142 1.00 1.01 O ATOM 347 CG2 THR A 570 9.358 -7.599 -7.695 1.00 0.95 C ATOM 0 H THR A 570 5.993 -6.835 -9.655 1.00 0.68 H new ATOM 0 HA THR A 570 6.740 -7.337 -6.963 1.00 0.68 H new ATOM 0 HB THR A 570 8.447 -6.706 -9.406 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.455 -9.048 -9.635 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.161 -8.063 -8.268 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.699 -6.642 -7.301 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.078 -8.252 -6.869 1.00 0.95 H new ATOM 355 N VAL A 571 7.509 -5.170 -6.037 1.00 0.55 N ATOM 356 CA VAL A 571 7.903 -3.899 -5.452 1.00 0.60 C ATOM 357 C VAL A 571 9.387 -3.910 -5.132 1.00 0.70 C ATOM 358 O VAL A 571 9.837 -4.669 -4.278 1.00 0.72 O ATOM 359 CB VAL A 571 7.135 -3.621 -4.145 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.380 -2.197 -3.665 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.651 -3.901 -4.316 1.00 0.63 C ATOM 0 H VAL A 571 7.312 -5.903 -5.356 1.00 0.55 H new ATOM 0 HA VAL A 571 7.672 -3.121 -6.180 1.00 0.60 H new ATOM 0 HB VAL A 571 7.512 -4.299 -3.379 1.00 0.59 H new ATOM 0 HG11 VAL A 571 6.828 -2.024 -2.741 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.445 -2.052 -3.483 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.043 -1.493 -4.426 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.132 -3.697 -3.379 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.248 -3.261 -5.101 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.507 -4.946 -4.590 1.00 0.63 H new ATOM 371 N THR A 572 10.131 -3.057 -5.807 1.00 0.95 N ATOM 372 CA THR A 572 11.557 -2.941 -5.586 1.00 1.07 C ATOM 373 C THR A 572 11.873 -1.654 -4.838 1.00 1.19 C ATOM 374 O THR A 572 11.069 -0.720 -4.834 1.00 1.59 O ATOM 375 CB THR A 572 12.327 -2.986 -6.922 1.00 1.52 C ATOM 376 OG1 THR A 572 11.752 -2.062 -7.859 1.00 1.89 O ATOM 377 CG2 THR A 572 12.309 -4.387 -7.515 1.00 1.74 C ATOM 0 H THR A 572 9.765 -2.427 -6.521 1.00 0.95 H new ATOM 0 HA THR A 572 11.877 -3.788 -4.980 1.00 1.07 H new ATOM 0 HB THR A 572 13.361 -2.704 -6.722 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.250 -2.099 -8.702 1.00 1.89 H new ATOM 0 HG21 THR A 572 12.859 -4.391 -8.456 1.00 1.74 H new ATOM 0 HG22 THR A 572 12.777 -5.083 -6.819 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.278 -4.692 -7.696 1.00 1.74 H new ATOM 385 N GLY A 573 13.032 -1.605 -4.202 1.00 1.22 N ATOM 386 CA GLY A 573 13.391 -0.429 -3.453 1.00 1.36 C ATOM 387 C GLY A 573 14.774 0.045 -3.806 1.00 1.72 C ATOM 388 O GLY A 573 15.611 -0.734 -4.270 1.00 2.20 O ATOM 0 H GLY A 573 13.724 -2.355 -4.193 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.671 0.365 -3.652 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.340 -0.646 -2.386 1.00 1.36 H new ATOM 392 N VAL A 574 15.006 1.322 -3.586 1.00 1.77 N ATOM 393 CA VAL A 574 16.228 1.971 -4.017 1.00 2.23 C ATOM 394 C VAL A 574 17.056 2.356 -2.805 1.00 2.02 C ATOM 395 O VAL A 574 16.506 2.658 -1.746 1.00 1.69 O ATOM 396 CB VAL A 574 15.909 3.241 -4.846 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.171 3.880 -5.405 1.00 3.24 C ATOM 398 CG2 VAL A 574 14.946 2.918 -5.977 1.00 2.97 C ATOM 0 H VAL A 574 14.353 1.940 -3.104 1.00 1.77 H new ATOM 0 HA VAL A 574 16.788 1.275 -4.642 1.00 2.23 H new ATOM 0 HB VAL A 574 15.439 3.957 -4.172 1.00 2.72 H new ATOM 0 HG11 VAL A 574 16.906 4.767 -5.980 1.00 3.24 H new ATOM 0 HG12 VAL A 574 17.830 4.163 -4.584 1.00 3.24 H new ATOM 0 HG13 VAL A 574 17.683 3.168 -6.052 1.00 3.24 H new ATOM 0 HG21 VAL A 574 14.736 3.824 -6.546 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.394 2.172 -6.634 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.017 2.526 -5.563 1.00 2.97 H new ATOM 408 N TYR A 575 18.368 2.322 -2.945 1.00 2.33 N ATOM 409 CA TYR A 575 19.249 2.778 -1.892 1.00 2.23 C ATOM 410 C TYR A 575 19.382 4.289 -1.961 1.00 2.39 C ATOM 411 O TYR A 575 19.797 4.836 -2.986 1.00 2.82 O ATOM 412 CB TYR A 575 20.618 2.114 -2.026 1.00 2.60 C ATOM 413 CG TYR A 575 21.609 2.540 -0.969 1.00 2.58 C ATOM 414 CD1 TYR A 575 21.351 2.324 0.377 1.00 2.96 C ATOM 415 CD2 TYR A 575 22.806 3.147 -1.320 1.00 2.65 C ATOM 416 CE1 TYR A 575 22.261 2.702 1.346 1.00 3.02 C ATOM 417 CE2 TYR A 575 23.719 3.532 -0.358 1.00 2.73 C ATOM 418 CZ TYR A 575 23.444 3.306 0.974 1.00 2.73 C ATOM 419 OH TYR A 575 24.356 3.681 1.937 1.00 2.89 O ATOM 0 H TYR A 575 18.846 1.982 -3.780 1.00 2.33 H new ATOM 0 HA TYR A 575 18.828 2.503 -0.925 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.493 1.032 -1.978 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.028 2.344 -3.009 1.00 2.60 H new ATOM 0 HD1 TYR A 575 20.425 1.853 0.672 1.00 2.96 H new ATOM 0 HD2 TYR A 575 23.028 3.321 -2.363 1.00 2.65 H new ATOM 0 HE1 TYR A 575 22.047 2.525 2.390 1.00 3.02 H new ATOM 0 HE2 TYR A 575 24.644 4.008 -0.648 1.00 2.73 H new ATOM 0 HH TYR A 575 23.916 3.705 2.812 1.00 2.89 H new ATOM 429 N ASP A 576 19.026 4.968 -0.888 1.00 2.18 N ATOM 430 CA ASP A 576 19.130 6.410 -0.859 1.00 2.47 C ATOM 431 C ASP A 576 20.505 6.797 -0.348 1.00 2.58 C ATOM 432 O ASP A 576 20.822 6.619 0.827 1.00 2.48 O ATOM 433 CB ASP A 576 18.041 7.019 0.020 1.00 2.55 C ATOM 434 CG ASP A 576 18.093 8.532 0.021 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.448 9.149 -0.852 1.00 3.34 O ATOM 436 OD2 ASP A 576 18.789 9.107 0.883 1.00 3.31 O ATOM 0 H ASP A 576 18.665 4.547 -0.032 1.00 2.18 H new ATOM 0 HA ASP A 576 18.993 6.798 -1.868 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.064 6.690 -0.333 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.151 6.652 1.040 1.00 2.55 H new ATOM 441 N GLU A 577 21.326 7.302 -1.254 1.00 3.04 N ATOM 442 CA GLU A 577 22.724 7.577 -0.961 1.00 3.38 C ATOM 443 C GLU A 577 22.881 8.746 0.002 1.00 3.38 C ATOM 444 O GLU A 577 23.896 8.858 0.684 1.00 3.60 O ATOM 445 CB GLU A 577 23.489 7.843 -2.255 1.00 4.06 C ATOM 446 CG GLU A 577 23.427 6.680 -3.225 1.00 4.31 C ATOM 447 CD GLU A 577 24.228 6.924 -4.485 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.667 7.473 -5.456 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.421 6.557 -4.516 1.00 5.47 O ATOM 0 H GLU A 577 21.045 7.532 -2.207 1.00 3.04 H new ATOM 0 HA GLU A 577 23.142 6.696 -0.473 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.082 8.733 -2.736 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.531 8.057 -2.018 1.00 4.06 H new ATOM 0 HG2 GLU A 577 23.798 5.782 -2.732 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.387 6.490 -3.492 1.00 4.31 H new ATOM 456 N GLU A 578 21.878 9.610 0.061 1.00 3.37 N ATOM 457 CA GLU A 578 21.947 10.781 0.919 1.00 3.52 C ATOM 458 C GLU A 578 21.751 10.394 2.385 1.00 3.20 C ATOM 459 O GLU A 578 22.527 10.802 3.247 1.00 3.42 O ATOM 460 CB GLU A 578 20.899 11.816 0.505 1.00 3.97 C ATOM 461 CG GLU A 578 20.965 13.097 1.319 1.00 4.38 C ATOM 462 CD GLU A 578 19.921 14.107 0.903 1.00 4.75 C ATOM 463 OE1 GLU A 578 18.736 13.914 1.241 1.00 5.11 O ATOM 464 OE2 GLU A 578 20.280 15.092 0.223 1.00 5.00 O ATOM 0 H GLU A 578 21.013 9.522 -0.472 1.00 3.37 H new ATOM 0 HA GLU A 578 22.938 11.221 0.806 1.00 3.52 H new ATOM 0 HB2 GLU A 578 21.033 12.057 -0.550 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.906 11.379 0.609 1.00 3.97 H new ATOM 0 HG2 GLU A 578 20.834 12.859 2.375 1.00 4.38 H new ATOM 0 HG3 GLU A 578 21.955 13.540 1.213 1.00 4.38 H new ATOM 471 N SER A 579 20.720 9.601 2.661 1.00 2.95 N ATOM 472 CA SER A 579 20.449 9.159 4.021 1.00 2.96 C ATOM 473 C SER A 579 21.253 7.908 4.365 1.00 2.69 C ATOM 474 O SER A 579 21.453 7.584 5.537 1.00 3.05 O ATOM 475 CB SER A 579 18.950 8.897 4.201 1.00 3.28 C ATOM 476 OG SER A 579 18.488 7.925 3.278 1.00 3.06 O ATOM 0 H SER A 579 20.062 9.254 1.963 1.00 2.95 H new ATOM 0 HA SER A 579 20.755 9.952 4.704 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.756 8.558 5.219 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.396 9.826 4.064 1.00 3.28 H new ATOM 0 HG SER A 579 18.365 8.341 2.399 1.00 3.06 H new ATOM 482 N GLY A 580 21.721 7.217 3.333 1.00 2.44 N ATOM 483 CA GLY A 580 22.525 6.028 3.524 1.00 2.53 C ATOM 484 C GLY A 580 21.695 4.805 3.862 1.00 2.23 C ATOM 485 O GLY A 580 22.207 3.837 4.427 1.00 2.60 O ATOM 0 H GLY A 580 21.555 7.464 2.357 1.00 2.44 H new ATOM 0 HA2 GLY A 580 23.098 5.833 2.618 1.00 2.53 H new ATOM 0 HA3 GLY A 580 23.244 6.206 4.324 1.00 2.53 H new ATOM 489 N GLU A 581 20.419 4.837 3.500 1.00 1.75 N ATOM 490 CA GLU A 581 19.511 3.738 3.799 1.00 1.60 C ATOM 491 C GLU A 581 18.657 3.395 2.583 1.00 1.23 C ATOM 492 O GLU A 581 18.407 4.242 1.729 1.00 1.22 O ATOM 493 CB GLU A 581 18.618 4.103 4.986 1.00 1.80 C ATOM 494 CG GLU A 581 19.390 4.311 6.279 1.00 2.30 C ATOM 495 CD GLU A 581 18.506 4.673 7.452 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.903 3.759 8.047 1.00 3.19 O ATOM 497 OE2 GLU A 581 18.440 5.868 7.811 1.00 2.99 O ATOM 0 H GLU A 581 19.989 5.614 2.998 1.00 1.75 H new ATOM 0 HA GLU A 581 20.105 2.861 4.058 1.00 1.60 H new ATOM 0 HB2 GLU A 581 18.066 5.013 4.750 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.882 3.313 5.134 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.941 3.401 6.516 1.00 2.30 H new ATOM 0 HG3 GLU A 581 20.127 5.100 6.131 1.00 2.30 H new ATOM 504 N TRP A 582 18.238 2.138 2.509 1.00 1.16 N ATOM 505 CA TRP A 582 17.373 1.666 1.431 1.00 0.93 C ATOM 506 C TRP A 582 15.934 2.084 1.697 1.00 0.75 C ATOM 507 O TRP A 582 15.490 2.099 2.845 1.00 0.89 O ATOM 508 CB TRP A 582 17.437 0.142 1.316 1.00 1.06 C ATOM 509 CG TRP A 582 18.776 -0.396 0.923 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.858 -0.580 1.731 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.164 -0.845 -0.377 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.901 -1.106 1.008 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.499 -1.278 -0.292 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.507 -0.918 -1.609 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.193 -1.779 -1.390 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.194 -1.411 -2.701 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.527 -1.838 -2.586 1.00 2.30 C ATOM 0 H TRP A 582 18.485 1.419 3.189 1.00 1.16 H new ATOM 0 HA TRP A 582 17.720 2.110 0.498 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.151 -0.294 2.273 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.699 -0.186 0.584 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.891 -0.347 2.785 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.824 -1.332 1.378 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.481 -0.595 -1.705 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.218 -2.109 -1.302 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.698 -1.469 -3.659 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.037 -2.220 -3.458 1.00 2.30 H new ATOM 528 N VAL A 583 15.201 2.400 0.643 1.00 0.62 N ATOM 529 CA VAL A 583 13.849 2.915 0.799 1.00 0.59 C ATOM 530 C VAL A 583 12.810 2.087 0.040 1.00 0.48 C ATOM 531 O VAL A 583 13.019 1.701 -1.114 1.00 0.59 O ATOM 532 CB VAL A 583 13.750 4.377 0.310 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.717 5.273 1.068 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.002 4.462 -1.193 1.00 0.98 C ATOM 0 H VAL A 583 15.515 2.310 -0.323 1.00 0.62 H new ATOM 0 HA VAL A 583 13.633 2.855 1.866 1.00 0.59 H new ATOM 0 HB VAL A 583 12.738 4.730 0.509 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.626 6.296 0.704 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.482 5.244 2.132 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.737 4.921 0.912 1.00 1.11 H new ATOM 0 HG21 VAL A 583 13.927 5.500 -1.516 1.00 0.98 H new ATOM 0 HG22 VAL A 583 14.999 4.083 -1.417 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.260 3.863 -1.721 1.00 0.98 H new ATOM 544 N TRP A 584 11.709 1.792 0.716 1.00 0.50 N ATOM 545 CA TRP A 584 10.487 1.345 0.059 1.00 0.57 C ATOM 546 C TRP A 584 9.445 2.451 0.156 1.00 0.52 C ATOM 547 O TRP A 584 8.830 2.642 1.204 1.00 0.64 O ATOM 548 CB TRP A 584 9.930 0.070 0.706 1.00 0.78 C ATOM 549 CG TRP A 584 10.636 -1.189 0.302 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.566 -1.328 -0.681 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.448 -2.495 0.859 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.982 -2.632 -0.765 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.309 -3.373 0.166 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.644 -3.011 1.877 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.384 -4.731 0.460 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.716 -4.361 2.164 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.583 -5.206 1.461 1.00 2.14 C ATOM 0 H TRP A 584 11.636 1.855 1.731 1.00 0.50 H new ATOM 0 HA TRP A 584 10.719 1.120 -0.982 1.00 0.57 H new ATOM 0 HB2 TRP A 584 9.987 0.172 1.790 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.875 -0.022 0.450 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.926 -0.525 -1.307 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.680 -2.991 -1.416 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.977 -2.366 2.431 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.050 -5.385 -0.082 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.092 -4.771 2.944 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.620 -6.255 1.715 1.00 2.14 H new ATOM 568 N LYS A 585 9.255 3.184 -0.929 1.00 0.51 N ATOM 569 CA LYS A 585 8.326 4.307 -0.930 1.00 0.51 C ATOM 570 C LYS A 585 6.926 3.854 -1.325 1.00 0.45 C ATOM 571 O LYS A 585 6.766 2.859 -2.036 1.00 0.57 O ATOM 572 CB LYS A 585 8.836 5.454 -1.820 1.00 0.73 C ATOM 573 CG LYS A 585 9.273 5.051 -3.225 1.00 1.56 C ATOM 574 CD LYS A 585 8.089 4.734 -4.116 1.00 2.54 C ATOM 575 CE LYS A 585 8.498 4.600 -5.573 1.00 3.48 C ATOM 576 NZ LYS A 585 9.010 5.878 -6.141 1.00 3.95 N ATOM 0 H LYS A 585 9.729 3.024 -1.818 1.00 0.51 H new ATOM 0 HA LYS A 585 8.265 4.698 0.086 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.048 6.203 -1.904 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.678 5.932 -1.320 1.00 0.73 H new ATOM 0 HG2 LYS A 585 9.856 5.858 -3.669 1.00 1.56 H new ATOM 0 HG3 LYS A 585 9.926 4.181 -3.166 1.00 1.56 H new ATOM 0 HD2 LYS A 585 7.622 3.807 -3.783 1.00 2.54 H new ATOM 0 HD3 LYS A 585 7.341 5.521 -4.020 1.00 2.54 H new ATOM 0 HE2 LYS A 585 9.267 3.833 -5.662 1.00 3.48 H new ATOM 0 HE3 LYS A 585 7.642 4.263 -6.158 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 8.971 5.836 -7.179 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 8.423 6.668 -5.804 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.994 6.024 -5.837 1.00 3.95 H new ATOM 590 N ASN A 586 5.918 4.583 -0.843 1.00 0.48 N ATOM 591 CA ASN A 586 4.518 4.165 -0.963 1.00 0.51 C ATOM 592 C ASN A 586 4.353 2.778 -0.366 1.00 0.39 C ATOM 593 O ASN A 586 3.720 1.906 -0.961 1.00 0.46 O ATOM 594 CB ASN A 586 4.031 4.140 -2.420 1.00 0.68 C ATOM 595 CG ASN A 586 4.169 5.473 -3.133 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.249 5.846 -3.578 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.063 6.177 -3.293 1.00 1.29 N ATOM 0 H ASN A 586 6.046 5.473 -0.362 1.00 0.48 H new ATOM 0 HA ASN A 586 3.916 4.897 -0.425 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.593 3.385 -2.969 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.985 3.835 -2.439 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.090 7.061 -3.800 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.182 5.836 -2.909 1.00 1.29 H new ATOM 604 N THR A 587 4.922 2.582 0.814 1.00 0.33 N ATOM 605 CA THR A 587 4.876 1.285 1.474 1.00 0.32 C ATOM 606 C THR A 587 4.543 1.448 2.958 1.00 0.30 C ATOM 607 O THR A 587 5.007 2.387 3.604 1.00 0.40 O ATOM 608 CB THR A 587 6.223 0.546 1.322 1.00 0.48 C ATOM 609 OG1 THR A 587 6.596 0.501 -0.060 1.00 0.65 O ATOM 610 CG2 THR A 587 6.140 -0.870 1.864 1.00 0.56 C ATOM 0 H THR A 587 5.421 3.304 1.334 1.00 0.33 H new ATOM 0 HA THR A 587 4.094 0.694 0.997 1.00 0.32 H new ATOM 0 HB THR A 587 6.973 1.092 1.895 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.833 -0.418 -0.305 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.104 -1.363 1.742 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.879 -0.840 2.922 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.377 -1.425 1.318 1.00 0.56 H new ATOM 618 N ILE A 588 3.724 0.543 3.480 1.00 0.29 N ATOM 619 CA ILE A 588 3.313 0.584 4.876 1.00 0.30 C ATOM 620 C ILE A 588 3.235 -0.832 5.451 1.00 0.29 C ATOM 621 O ILE A 588 2.913 -1.785 4.735 1.00 0.32 O ATOM 622 CB ILE A 588 1.945 1.299 5.030 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.558 1.416 6.508 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.860 0.565 4.250 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.279 2.188 6.742 1.00 0.70 C ATOM 0 H ILE A 588 3.329 -0.234 2.951 1.00 0.29 H new ATOM 0 HA ILE A 588 4.060 1.150 5.432 1.00 0.30 H new ATOM 0 HB ILE A 588 2.041 2.304 4.619 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.450 0.415 6.926 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.370 1.902 7.050 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.091 1.084 4.373 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.126 0.539 3.193 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.768 -0.454 4.626 1.00 0.71 H new ATOM 0 HD11 ILE A 588 0.069 2.229 7.811 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.389 3.201 6.355 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.545 1.691 6.230 1.00 0.70 H new ATOM 637 N GLU A 589 3.553 -0.975 6.734 1.00 0.32 N ATOM 638 CA GLU A 589 3.405 -2.256 7.414 1.00 0.31 C ATOM 639 C GLU A 589 2.060 -2.313 8.119 1.00 0.34 C ATOM 640 O GLU A 589 1.767 -1.493 8.988 1.00 0.45 O ATOM 641 CB GLU A 589 4.524 -2.482 8.434 1.00 0.42 C ATOM 642 CG GLU A 589 4.452 -3.844 9.124 1.00 0.48 C ATOM 643 CD GLU A 589 5.420 -3.971 10.284 1.00 0.79 C ATOM 644 OE1 GLU A 589 5.047 -3.588 11.412 1.00 1.35 O ATOM 645 OE2 GLU A 589 6.552 -4.459 10.081 1.00 1.25 O ATOM 0 H GLU A 589 3.913 -0.223 7.321 1.00 0.32 H new ATOM 0 HA GLU A 589 3.465 -3.042 6.661 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.487 -2.388 7.932 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.480 -1.698 9.190 1.00 0.42 H new ATOM 0 HG2 GLU A 589 3.437 -4.009 9.485 1.00 0.48 H new ATOM 0 HG3 GLU A 589 4.662 -4.626 8.395 1.00 0.48 H new ATOM 652 N VAL A 590 1.245 -3.276 7.737 1.00 0.33 N ATOM 653 CA VAL A 590 -0.055 -3.470 8.347 1.00 0.43 C ATOM 654 C VAL A 590 -0.173 -4.901 8.845 1.00 0.43 C ATOM 655 O VAL A 590 -0.023 -5.845 8.071 1.00 0.44 O ATOM 656 CB VAL A 590 -1.203 -3.173 7.358 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.556 -3.353 8.034 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.065 -1.770 6.788 1.00 0.64 C ATOM 0 H VAL A 590 1.464 -3.944 6.998 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.141 -2.772 9.180 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.140 -3.884 6.534 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.351 -3.139 7.320 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.652 -4.380 8.387 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.634 -2.669 8.879 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.882 -1.578 6.093 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.100 -1.043 7.599 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.114 -1.683 6.263 1.00 0.64 H new ATOM 668 N ASN A 591 -0.416 -5.050 10.145 1.00 0.51 N ATOM 669 CA ASN A 591 -0.540 -6.365 10.778 1.00 0.58 C ATOM 670 C ASN A 591 0.722 -7.201 10.579 1.00 0.52 C ATOM 671 O ASN A 591 0.660 -8.425 10.452 1.00 0.60 O ATOM 672 CB ASN A 591 -1.765 -7.118 10.252 1.00 0.69 C ATOM 673 CG ASN A 591 -2.855 -7.246 11.296 1.00 1.16 C ATOM 674 OD1 ASN A 591 -3.724 -6.382 11.411 1.00 2.03 O ATOM 675 ND2 ASN A 591 -2.823 -8.330 12.053 1.00 1.55 N ATOM 0 H ASN A 591 -0.532 -4.268 10.789 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.671 -6.198 11.847 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.161 -6.598 9.379 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.463 -8.112 9.922 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -3.537 -8.475 12.766 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -2.084 -9.021 11.923 1.00 1.55 H new ATOM 682 N GLY A 592 1.865 -6.525 10.553 1.00 0.49 N ATOM 683 CA GLY A 592 3.139 -7.206 10.424 1.00 0.54 C ATOM 684 C GLY A 592 3.512 -7.503 8.985 1.00 0.51 C ATOM 685 O GLY A 592 4.580 -8.054 8.719 1.00 0.62 O ATOM 0 H GLY A 592 1.931 -5.509 10.620 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.919 -6.593 10.876 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.103 -8.140 10.984 1.00 0.54 H new ATOM 689 N LYS A 593 2.639 -7.144 8.057 1.00 0.42 N ATOM 690 CA LYS A 593 2.885 -7.397 6.643 1.00 0.46 C ATOM 691 C LYS A 593 3.045 -6.097 5.870 1.00 0.36 C ATOM 692 O LYS A 593 2.401 -5.095 6.182 1.00 0.33 O ATOM 693 CB LYS A 593 1.747 -8.227 6.048 1.00 0.61 C ATOM 694 CG LYS A 593 1.772 -9.690 6.462 1.00 0.82 C ATOM 695 CD LYS A 593 2.973 -10.401 5.863 1.00 1.48 C ATOM 696 CE LYS A 593 2.969 -11.889 6.176 1.00 2.13 C ATOM 697 NZ LYS A 593 4.054 -12.601 5.450 1.00 2.78 N ATOM 0 H LYS A 593 1.754 -6.677 8.255 1.00 0.42 H new ATOM 0 HA LYS A 593 3.816 -7.957 6.559 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.795 -7.790 6.350 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.795 -8.166 4.961 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.805 -9.764 7.549 1.00 0.82 H new ATOM 0 HG3 LYS A 593 0.854 -10.180 6.137 1.00 0.82 H new ATOM 0 HD2 LYS A 593 2.977 -10.258 4.782 1.00 1.48 H new ATOM 0 HD3 LYS A 593 3.889 -9.952 6.247 1.00 1.48 H new ATOM 0 HE2 LYS A 593 3.090 -12.037 7.249 1.00 2.13 H new ATOM 0 HE3 LYS A 593 2.005 -12.317 5.902 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 4.023 -13.613 5.686 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 3.924 -12.480 4.425 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 4.975 -12.208 5.731 1.00 2.78 H new ATOM 711 N TYR A 594 3.898 -6.121 4.852 1.00 0.43 N ATOM 712 CA TYR A 594 4.204 -4.922 4.082 1.00 0.40 C ATOM 713 C TYR A 594 3.393 -4.864 2.797 1.00 0.39 C ATOM 714 O TYR A 594 3.374 -5.815 2.016 1.00 0.48 O ATOM 715 CB TYR A 594 5.699 -4.859 3.765 1.00 0.53 C ATOM 716 CG TYR A 594 6.553 -4.796 5.005 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.308 -5.891 5.401 1.00 1.35 C ATOM 718 CD2 TYR A 594 6.630 -3.635 5.764 1.00 1.37 C ATOM 719 CE1 TYR A 594 8.111 -5.836 6.518 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.429 -3.573 6.888 1.00 1.45 C ATOM 721 CZ TYR A 594 8.083 -4.686 7.318 1.00 0.92 C ATOM 722 OH TYR A 594 8.979 -4.614 8.366 1.00 1.09 O ATOM 0 H TYR A 594 4.390 -6.959 4.541 1.00 0.43 H new ATOM 0 HA TYR A 594 3.932 -4.059 4.690 1.00 0.40 H new ATOM 0 HB2 TYR A 594 5.980 -5.735 3.179 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.899 -3.984 3.146 1.00 0.53 H new ATOM 0 HD1 TYR A 594 7.265 -6.802 4.823 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.056 -2.768 5.470 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.753 -6.666 6.774 1.00 1.44 H new ATOM 0 HE2 TYR A 594 7.535 -2.642 7.425 1.00 1.45 H new ATOM 0 HH TYR A 594 8.489 -4.544 9.211 1.00 1.09 H new ATOM 732 N PHE A 595 2.717 -3.743 2.599 1.00 0.34 N ATOM 733 CA PHE A 595 1.931 -3.518 1.395 1.00 0.36 C ATOM 734 C PHE A 595 2.193 -2.116 0.866 1.00 0.34 C ATOM 735 O PHE A 595 2.701 -1.257 1.588 1.00 0.37 O ATOM 736 CB PHE A 595 0.427 -3.662 1.684 1.00 0.42 C ATOM 737 CG PHE A 595 0.013 -4.984 2.265 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.118 -5.138 3.636 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.258 -6.066 1.444 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.507 -6.347 4.177 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.647 -7.277 1.980 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.772 -7.418 3.348 1.00 0.62 C ATOM 0 H PHE A 595 2.697 -2.969 3.263 1.00 0.34 H new ATOM 0 HA PHE A 595 2.225 -4.264 0.656 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.128 -2.871 2.372 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.122 -3.503 0.756 1.00 0.42 H new ATOM 0 HD1 PHE A 595 0.087 -4.302 4.289 1.00 1.30 H new ATOM 0 HD2 PHE A 595 -0.164 -5.961 0.373 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.604 -6.455 5.247 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.854 -8.114 1.330 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.077 -8.365 3.768 1.00 0.62 H new ATOM 752 N HIS A 596 1.844 -1.882 -0.393 1.00 0.35 N ATOM 753 CA HIS A 596 1.878 -0.532 -0.940 1.00 0.33 C ATOM 754 C HIS A 596 0.918 0.355 -0.159 1.00 0.31 C ATOM 755 O HIS A 596 -0.254 0.017 -0.002 1.00 0.38 O ATOM 756 CB HIS A 596 1.470 -0.516 -2.420 1.00 0.39 C ATOM 757 CG HIS A 596 2.579 -0.785 -3.385 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.361 -1.483 -4.555 1.00 0.43 N ATOM 759 CD2 HIS A 596 3.872 -0.392 -3.335 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.529 -1.490 -5.184 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.466 -0.844 -4.482 1.00 0.59 N ATOM 0 H HIS A 596 1.537 -2.601 -1.048 1.00 0.35 H new ATOM 0 HA HIS A 596 2.900 -0.161 -0.856 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.687 -1.259 -2.573 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.036 0.457 -2.651 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.345 0.170 -2.543 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.701 -1.958 -6.142 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.441 -0.713 -4.751 1.00 0.59 H new ATOM 769 N SER A 597 1.420 1.494 0.295 1.00 0.30 N ATOM 770 CA SER A 597 0.609 2.473 1.002 1.00 0.32 C ATOM 771 C SER A 597 -0.450 3.020 0.060 1.00 0.33 C ATOM 772 O SER A 597 -1.532 3.410 0.487 1.00 0.42 O ATOM 773 CB SER A 597 1.484 3.611 1.539 1.00 0.38 C ATOM 774 OG SER A 597 0.711 4.588 2.220 1.00 1.13 O ATOM 0 H SER A 597 2.397 1.765 0.184 1.00 0.30 H new ATOM 0 HA SER A 597 0.124 1.991 1.851 1.00 0.32 H new ATOM 0 HB2 SER A 597 2.236 3.205 2.216 1.00 0.38 H new ATOM 0 HB3 SER A 597 2.019 4.080 0.713 1.00 0.38 H new ATOM 0 HG SER A 597 1.299 5.298 2.551 1.00 1.13 H new ATOM 780 N THR A 598 -0.120 3.045 -1.229 1.00 0.31 N ATOM 781 CA THR A 598 -1.061 3.460 -2.248 1.00 0.36 C ATOM 782 C THR A 598 -2.192 2.437 -2.372 1.00 0.38 C ATOM 783 O THR A 598 -3.371 2.781 -2.410 1.00 0.47 O ATOM 784 CB THR A 598 -0.361 3.603 -3.609 1.00 0.45 C ATOM 785 OG1 THR A 598 0.897 4.270 -3.438 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.223 4.387 -4.590 1.00 1.33 C ATOM 0 H THR A 598 0.798 2.780 -1.587 1.00 0.31 H new ATOM 0 HA THR A 598 -1.471 4.426 -1.954 1.00 0.36 H new ATOM 0 HB THR A 598 -0.199 2.605 -4.015 1.00 0.45 H new ATOM 0 HG1 THR A 598 1.341 4.358 -4.307 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.703 4.472 -5.544 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.170 3.867 -4.738 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.414 5.383 -4.191 1.00 1.33 H new ATOM 794 N CYS A 599 -1.809 1.169 -2.412 1.00 0.40 N ATOM 795 CA CYS A 599 -2.750 0.084 -2.643 1.00 0.52 C ATOM 796 C CYS A 599 -3.614 -0.211 -1.422 1.00 0.59 C ATOM 797 O CYS A 599 -4.741 -0.667 -1.562 1.00 0.81 O ATOM 798 CB CYS A 599 -2.011 -1.181 -3.053 1.00 0.65 C ATOM 799 SG CYS A 599 -1.061 -1.031 -4.601 1.00 0.80 S ATOM 0 H CYS A 599 -0.843 0.865 -2.286 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.410 0.409 -3.447 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.331 -1.466 -2.250 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.733 -1.990 -3.161 1.00 0.65 H new ATOM 804 N TYR A 600 -3.075 0.014 -0.227 1.00 0.72 N ATOM 805 CA TYR A 600 -3.777 -0.345 1.004 1.00 0.76 C ATOM 806 C TYR A 600 -5.141 0.346 1.072 1.00 0.92 C ATOM 807 O TYR A 600 -6.119 -0.225 1.557 1.00 1.32 O ATOM 808 CB TYR A 600 -2.941 0.011 2.239 1.00 1.23 C ATOM 809 CG TYR A 600 -3.602 -0.393 3.541 1.00 1.21 C ATOM 810 CD1 TYR A 600 -3.657 -1.722 3.940 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.157 0.569 4.378 1.00 1.81 C ATOM 812 CE1 TYR A 600 -4.250 -2.083 5.138 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.750 0.217 5.573 1.00 1.88 C ATOM 814 CZ TYR A 600 -4.840 -1.161 5.912 1.00 1.34 C ATOM 815 OH TYR A 600 -5.394 -1.456 7.142 1.00 1.50 O ATOM 0 H TYR A 600 -2.160 0.441 -0.084 1.00 0.72 H new ATOM 0 HA TYR A 600 -3.933 -1.424 0.995 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -1.969 -0.477 2.165 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.758 1.086 2.249 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -3.231 -2.486 3.306 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -4.123 1.609 4.088 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -4.237 -3.116 5.452 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -5.138 0.974 6.238 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.768 -0.641 7.536 1.00 1.50 H new ATOM 825 N HIS A 601 -5.201 1.573 0.575 1.00 1.32 N ATOM 826 CA HIS A 601 -6.441 2.334 0.568 1.00 2.05 C ATOM 827 C HIS A 601 -7.478 1.707 -0.359 1.00 2.31 C ATOM 828 O HIS A 601 -8.680 1.822 -0.115 1.00 2.87 O ATOM 829 CB HIS A 601 -6.177 3.781 0.156 1.00 2.65 C ATOM 830 CG HIS A 601 -5.392 4.553 1.169 1.00 3.21 C ATOM 831 ND1 HIS A 601 -4.543 5.569 0.809 1.00 3.75 N ATOM 832 CD2 HIS A 601 -5.372 4.411 2.513 1.00 3.78 C ATOM 833 CE1 HIS A 601 -4.031 6.029 1.939 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.504 5.359 3.000 1.00 4.52 N ATOM 0 H HIS A 601 -4.403 2.063 0.171 1.00 1.32 H new ATOM 0 HA HIS A 601 -6.842 2.319 1.581 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.640 3.789 -0.792 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.130 4.282 -0.014 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -5.931 3.691 3.093 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -3.322 6.841 1.999 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -4.266 5.521 3.978 1.00 4.52 H new ATOM 842 N GLU A 602 -7.012 1.016 -1.400 1.00 2.11 N ATOM 843 CA GLU A 602 -7.914 0.451 -2.397 1.00 2.52 C ATOM 844 C GLU A 602 -8.815 -0.595 -1.761 1.00 2.51 C ATOM 845 O GLU A 602 -9.972 -0.749 -2.152 1.00 3.03 O ATOM 846 CB GLU A 602 -7.126 -0.134 -3.595 1.00 2.62 C ATOM 847 CG GLU A 602 -6.788 -1.631 -3.519 1.00 2.43 C ATOM 848 CD GLU A 602 -7.907 -2.527 -4.032 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.294 -3.475 -3.317 1.00 3.38 O ATOM 850 OE2 GLU A 602 -8.413 -2.280 -5.149 1.00 3.85 O ATOM 0 H GLU A 602 -6.023 0.836 -1.572 1.00 2.11 H new ATOM 0 HA GLU A 602 -8.545 1.251 -2.784 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -7.703 0.041 -4.503 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -6.194 0.423 -3.697 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.884 -1.822 -4.098 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.566 -1.894 -2.485 1.00 2.43 H new ATOM 857 N THR A 603 -8.293 -1.298 -0.766 1.00 2.11 N ATOM 858 CA THR A 603 -9.058 -2.348 -0.123 1.00 2.36 C ATOM 859 C THR A 603 -9.888 -1.783 1.033 1.00 2.86 C ATOM 860 O THR A 603 -10.898 -2.364 1.434 1.00 3.30 O ATOM 861 CB THR A 603 -8.151 -3.506 0.363 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.951 -4.624 0.759 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.271 -3.082 1.529 1.00 2.65 C ATOM 0 H THR A 603 -7.354 -1.160 -0.392 1.00 2.11 H new ATOM 0 HA THR A 603 -9.739 -2.760 -0.868 1.00 2.36 H new ATOM 0 HB THR A 603 -7.505 -3.785 -0.469 1.00 2.18 H new ATOM 0 HG1 THR A 603 -8.369 -5.351 1.063 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.650 -3.922 1.841 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.633 -2.254 1.221 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.899 -2.766 2.362 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.684 -2.446 -5.522 1.00 0.42 ZN