USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 340 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 695 HIS HE2 : A 695 HIS NE2 : A 902 ZNZN :(H bumps) USER MOD Set 1.1: A 696 HIS : no HD1:sc= -3.09! C(o=-3.1!,f=-6.2!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.0255 K(o=-3.1,f=-4) USER MOD Single : A 659 SER OG : rot 180:sc= 0 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 665 ASN : amide:sc= 0.0785 X(o=0.078,f=0) USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 53:sc= 0.263 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.217 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.9!) USER MOD Single : A 689 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 690 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0399) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 701 GLN : amide:sc= -0.0392 X(o=-0.039,f=0) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= -0.0475 K(o=-0.047,f=-0.6) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 707 GLN : amide:sc= -0.0415 X(o=-0.042,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -9.335 -0.389 16.529 1.00 0.00 N ATOM 2 CA ASP A 658 -9.072 -1.789 16.220 1.00 0.00 C ATOM 3 C ASP A 658 -7.811 -1.934 15.375 1.00 0.00 C ATOM 4 O ASP A 658 -7.288 -0.952 14.850 1.00 0.00 O ATOM 5 CB ASP A 658 -10.267 -2.403 15.485 1.00 0.00 C ATOM 6 CG ASP A 658 -11.219 -3.114 16.426 1.00 0.00 C ATOM 7 OD1 ASP A 658 -11.688 -2.475 17.392 1.00 0.00 O ATOM 8 OD2 ASP A 658 -11.498 -4.309 16.196 1.00 0.00 O ATOM 0 HA ASP A 658 -8.919 -2.320 17.160 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -10.805 -1.619 14.952 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -9.907 -3.108 14.736 1.00 0.00 H new ATOM 13 N SER A 659 -7.329 -3.166 15.248 1.00 0.00 N ATOM 14 CA SER A 659 -6.129 -3.441 14.466 1.00 0.00 C ATOM 15 C SER A 659 -6.490 -3.945 13.073 1.00 0.00 C ATOM 16 O SER A 659 -5.759 -4.738 12.480 1.00 0.00 O ATOM 17 CB SER A 659 -5.253 -4.471 15.182 1.00 0.00 C ATOM 18 OG SER A 659 -5.935 -5.703 15.333 1.00 0.00 O ATOM 0 H SER A 659 -7.751 -3.990 15.677 1.00 0.00 H new ATOM 0 HA SER A 659 -5.573 -2.509 14.363 1.00 0.00 H new ATOM 0 HB2 SER A 659 -4.334 -4.627 14.617 1.00 0.00 H new ATOM 0 HB3 SER A 659 -4.964 -4.089 16.161 1.00 0.00 H new ATOM 0 HG SER A 659 -5.353 -6.345 15.792 1.00 0.00 H new ATOM 24 N SER A 660 -7.623 -3.479 12.556 1.00 0.00 N ATOM 25 CA SER A 660 -8.082 -3.883 11.232 1.00 0.00 C ATOM 26 C SER A 660 -8.246 -2.671 10.319 1.00 0.00 C ATOM 27 O SER A 660 -9.082 -2.671 9.416 1.00 0.00 O ATOM 28 CB SER A 660 -9.408 -4.638 11.337 1.00 0.00 C ATOM 29 OG SER A 660 -9.464 -5.704 10.405 1.00 0.00 O ATOM 0 H SER A 660 -8.240 -2.822 13.034 1.00 0.00 H new ATOM 0 HA SER A 660 -7.329 -4.542 10.800 1.00 0.00 H new ATOM 0 HB2 SER A 660 -9.529 -5.028 12.348 1.00 0.00 H new ATOM 0 HB3 SER A 660 -10.236 -3.952 11.159 1.00 0.00 H new ATOM 0 HG SER A 660 -10.321 -6.171 10.494 1.00 0.00 H new ATOM 35 N GLU A 661 -7.441 -1.640 10.560 1.00 0.00 N ATOM 36 CA GLU A 661 -7.499 -0.423 9.760 1.00 0.00 C ATOM 37 C GLU A 661 -6.321 0.493 10.077 1.00 0.00 C ATOM 38 O GLU A 661 -6.390 1.315 10.991 1.00 0.00 O ATOM 39 CB GLU A 661 -8.815 0.314 10.007 1.00 0.00 C ATOM 40 CG GLU A 661 -9.926 -0.087 9.050 1.00 0.00 C ATOM 41 CD GLU A 661 -10.892 1.048 8.771 1.00 0.00 C ATOM 42 OE1 GLU A 661 -10.437 2.207 8.678 1.00 0.00 O ATOM 43 OE2 GLU A 661 -12.106 0.776 8.646 1.00 0.00 O ATOM 0 H GLU A 661 -6.742 -1.624 11.302 1.00 0.00 H new ATOM 0 HA GLU A 661 -7.443 -0.706 8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -9.142 0.124 11.029 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.643 1.387 9.921 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -9.488 -0.425 8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -10.474 -0.931 9.468 1.00 0.00 H new ATOM 50 N SER A 662 -5.242 0.345 9.316 1.00 0.00 N ATOM 51 CA SER A 662 -4.049 1.160 9.514 1.00 0.00 C ATOM 52 C SER A 662 -3.382 1.476 8.179 1.00 0.00 C ATOM 53 O SER A 662 -3.150 0.583 7.365 1.00 0.00 O ATOM 54 CB SER A 662 -3.061 0.439 10.433 1.00 0.00 C ATOM 55 OG SER A 662 -3.238 0.834 11.783 1.00 0.00 O ATOM 0 H SER A 662 -5.169 -0.332 8.556 1.00 0.00 H new ATOM 0 HA SER A 662 -4.351 2.097 9.981 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.198 -0.639 10.345 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.041 0.657 10.118 1.00 0.00 H new ATOM 0 HG SER A 662 -2.596 0.358 12.350 1.00 0.00 H new ATOM 61 N CYS A 663 -3.073 2.751 7.958 1.00 0.00 N ATOM 62 CA CYS A 663 -2.432 3.179 6.720 1.00 0.00 C ATOM 63 C CYS A 663 -0.985 2.700 6.664 1.00 0.00 C ATOM 64 O CYS A 663 -0.218 2.896 7.608 1.00 0.00 O ATOM 65 CB CYS A 663 -2.484 4.702 6.606 1.00 0.00 C ATOM 66 SG CYS A 663 -2.011 5.350 4.984 1.00 0.00 S ATOM 0 H CYS A 663 -3.256 3.505 8.620 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.972 2.737 5.882 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.496 5.037 6.836 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.827 5.133 7.361 1.00 0.00 H new ATOM 71 N TRP A 664 -0.621 2.067 5.554 1.00 0.00 N ATOM 72 CA TRP A 664 0.731 1.548 5.370 1.00 0.00 C ATOM 73 C TRP A 664 1.786 2.641 5.541 1.00 0.00 C ATOM 74 O TRP A 664 2.961 2.345 5.758 1.00 0.00 O ATOM 75 CB TRP A 664 0.866 0.900 3.991 1.00 0.00 C ATOM 76 CG TRP A 664 0.106 -0.384 3.866 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.057 -0.708 4.502 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.452 -1.518 3.061 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.458 -1.971 4.142 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.548 -2.491 3.257 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.508 -1.803 2.191 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.519 -3.727 2.617 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.536 -3.031 1.557 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.527 -3.980 1.772 1.00 0.00 C ATOM 0 H TRP A 664 -1.245 1.900 4.765 1.00 0.00 H new ATOM 0 HA TRP A 664 0.903 0.797 6.141 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.514 1.599 3.232 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.920 0.712 3.786 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.586 -0.064 5.189 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.296 -2.445 4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.288 -1.077 2.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.295 -4.460 2.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.349 -3.263 0.885 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.576 -4.930 1.260 1.00 0.00 H new ATOM 95 N ASN A 665 1.370 3.902 5.443 1.00 0.00 N ATOM 96 CA ASN A 665 2.288 5.026 5.587 1.00 0.00 C ATOM 97 C ASN A 665 1.998 5.805 6.870 1.00 0.00 C ATOM 98 O ASN A 665 2.851 5.913 7.751 1.00 0.00 O ATOM 99 CB ASN A 665 2.179 5.947 4.364 1.00 0.00 C ATOM 100 CG ASN A 665 2.792 7.317 4.595 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.010 7.484 4.527 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.946 8.302 4.870 1.00 0.00 N ATOM 0 H ASN A 665 0.402 4.169 5.264 1.00 0.00 H new ATOM 0 HA ASN A 665 3.305 4.639 5.651 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.671 5.473 3.515 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.129 6.065 4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.298 9.245 5.035 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.944 8.116 4.916 1.00 0.00 H new ATOM 109 N CYS A 666 0.800 6.377 6.947 1.00 0.00 N ATOM 110 CA CYS A 666 0.404 7.183 8.099 1.00 0.00 C ATOM 111 C CYS A 666 0.615 6.461 9.425 1.00 0.00 C ATOM 112 O CYS A 666 1.096 7.060 10.387 1.00 0.00 O ATOM 113 CB CYS A 666 -1.055 7.620 7.976 1.00 0.00 C ATOM 114 SG CYS A 666 -1.336 8.889 6.724 1.00 0.00 S ATOM 0 H CYS A 666 0.085 6.297 6.224 1.00 0.00 H new ATOM 0 HA CYS A 666 1.051 8.060 8.098 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.666 6.749 7.740 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.394 7.995 8.942 1.00 0.00 H new ATOM 119 N GLY A 667 0.255 5.182 9.486 1.00 0.00 N ATOM 120 CA GLY A 667 0.418 4.435 10.719 1.00 0.00 C ATOM 121 C GLY A 667 -0.716 4.673 11.700 1.00 0.00 C ATOM 122 O GLY A 667 -0.727 4.103 12.792 1.00 0.00 O ATOM 0 H GLY A 667 -0.144 4.654 8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.478 3.371 10.490 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.362 4.714 11.186 1.00 0.00 H new ATOM 126 N ARG A 668 -1.670 5.518 11.316 1.00 0.00 N ATOM 127 CA ARG A 668 -2.807 5.827 12.175 1.00 0.00 C ATOM 128 C ARG A 668 -4.028 4.999 11.791 1.00 0.00 C ATOM 129 O ARG A 668 -4.455 4.120 12.540 1.00 0.00 O ATOM 130 CB ARG A 668 -3.140 7.318 12.099 1.00 0.00 C ATOM 131 CG ARG A 668 -4.055 7.793 13.215 1.00 0.00 C ATOM 132 CD ARG A 668 -4.837 9.031 12.806 1.00 0.00 C ATOM 133 NE ARG A 668 -3.957 10.154 12.492 1.00 0.00 N ATOM 134 CZ ARG A 668 -4.354 11.424 12.469 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.615 11.739 12.741 1.00 0.00 N ATOM 136 NH2 ARG A 668 -3.488 12.385 12.174 1.00 0.00 N ATOM 0 H ARG A 668 -1.677 6.000 10.417 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.532 5.574 13.199 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.213 7.891 12.131 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.612 7.528 11.139 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -4.748 6.996 13.483 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.463 8.012 14.104 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.454 8.800 11.938 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.514 9.315 13.612 1.00 0.00 H new ATOM 0 HE ARG A 668 -2.980 9.953 12.278 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.286 11.006 12.969 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.913 12.714 12.722 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -2.518 12.150 11.965 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -3.793 13.358 12.156 1.00 0.00 H new ATOM 150 N LYS A 669 -4.588 5.288 10.623 1.00 0.00 N ATOM 151 CA LYS A 669 -5.765 4.570 10.143 1.00 0.00 C ATOM 152 C LYS A 669 -5.905 4.686 8.628 1.00 0.00 C ATOM 153 O LYS A 669 -5.533 5.697 8.033 1.00 0.00 O ATOM 154 CB LYS A 669 -7.025 5.105 10.825 1.00 0.00 C ATOM 155 CG LYS A 669 -8.042 4.025 11.156 1.00 0.00 C ATOM 156 CD LYS A 669 -9.425 4.375 10.627 1.00 0.00 C ATOM 157 CE LYS A 669 -10.522 3.722 11.454 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.587 4.693 11.826 1.00 0.00 N ATOM 0 H LYS A 669 -4.248 6.013 9.991 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.639 3.517 10.393 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.741 5.619 11.743 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.492 5.846 10.177 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.718 3.076 10.728 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.089 3.888 12.236 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.556 5.457 10.637 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.510 4.053 9.589 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.961 2.899 10.890 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.089 3.293 12.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.316 4.210 12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.173 5.465 12.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -12.018 5.083 10.964 1.00 0.00 H new ATOM 172 N ALA A 670 -6.454 3.642 8.013 1.00 0.00 N ATOM 173 CA ALA A 670 -6.656 3.619 6.569 1.00 0.00 C ATOM 174 C ALA A 670 -8.055 3.118 6.222 1.00 0.00 C ATOM 175 O ALA A 670 -8.635 2.314 6.953 1.00 0.00 O ATOM 176 CB ALA A 670 -5.601 2.753 5.899 1.00 0.00 C ATOM 0 H ALA A 670 -6.767 2.799 8.494 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.558 4.639 6.197 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.766 2.747 4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.611 3.156 6.112 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.669 1.735 6.283 1.00 0.00 H new ATOM 182 N SER A 671 -8.592 3.599 5.105 1.00 0.00 N ATOM 183 CA SER A 671 -9.927 3.202 4.668 1.00 0.00 C ATOM 184 C SER A 671 -9.916 2.689 3.229 1.00 0.00 C ATOM 185 O SER A 671 -10.729 1.842 2.858 1.00 0.00 O ATOM 186 CB SER A 671 -10.895 4.379 4.793 1.00 0.00 C ATOM 187 OG SER A 671 -10.233 5.610 4.559 1.00 0.00 O ATOM 0 H SER A 671 -8.125 4.263 4.487 1.00 0.00 H new ATOM 0 HA SER A 671 -10.259 2.389 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 671 -11.711 4.260 4.080 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.339 4.385 5.788 1.00 0.00 H new ATOM 0 HG SER A 671 -10.873 6.347 4.643 1.00 0.00 H new ATOM 193 N GLU A 672 -9.001 3.214 2.419 1.00 0.00 N ATOM 194 CA GLU A 672 -8.903 2.810 1.020 1.00 0.00 C ATOM 195 C GLU A 672 -8.018 1.579 0.860 1.00 0.00 C ATOM 196 O GLU A 672 -7.086 1.362 1.635 1.00 0.00 O ATOM 197 CB GLU A 672 -8.351 3.960 0.175 1.00 0.00 C ATOM 198 CG GLU A 672 -9.185 5.228 0.256 1.00 0.00 C ATOM 199 CD GLU A 672 -9.042 6.099 -0.977 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.103 5.554 -2.099 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.868 7.327 -0.821 1.00 0.00 O ATOM 0 H GLU A 672 -8.320 3.917 2.706 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.905 2.557 0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.334 4.182 0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.292 3.640 -0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.234 4.961 0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.888 5.799 1.136 1.00 0.00 H new ATOM 208 N THR A 673 -8.324 0.773 -0.152 1.00 0.00 N ATOM 209 CA THR A 673 -7.570 -0.445 -0.426 1.00 0.00 C ATOM 210 C THR A 673 -7.201 -0.538 -1.903 1.00 0.00 C ATOM 211 O THR A 673 -8.002 -0.199 -2.774 1.00 0.00 O ATOM 212 CB THR A 673 -8.380 -1.675 -0.013 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.771 -1.586 1.346 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.625 -2.975 -0.189 1.00 0.00 C ATOM 0 H THR A 673 -9.094 0.943 -0.799 1.00 0.00 H new ATOM 0 HA THR A 673 -6.650 -0.411 0.158 1.00 0.00 H new ATOM 0 HB THR A 673 -9.247 -1.684 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.289 -2.381 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.256 -3.807 0.122 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.352 -3.098 -1.237 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.722 -2.957 0.421 1.00 0.00 H new ATOM 222 N CYS A 674 -5.984 -1.000 -2.181 1.00 0.00 N ATOM 223 CA CYS A 674 -5.509 -1.140 -3.555 1.00 0.00 C ATOM 224 C CYS A 674 -6.538 -1.860 -4.423 1.00 0.00 C ATOM 225 O CYS A 674 -6.917 -2.996 -4.140 1.00 0.00 O ATOM 226 CB CYS A 674 -4.182 -1.898 -3.586 1.00 0.00 C ATOM 227 SG CYS A 674 -3.396 -1.944 -5.214 1.00 0.00 S ATOM 0 H CYS A 674 -5.308 -1.284 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.358 -0.139 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.496 -1.437 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.352 -2.920 -3.247 1.00 0.00 H new ATOM 232 N SER A 675 -6.981 -1.194 -5.483 1.00 0.00 N ATOM 233 CA SER A 675 -7.960 -1.779 -6.391 1.00 0.00 C ATOM 234 C SER A 675 -7.299 -2.773 -7.345 1.00 0.00 C ATOM 235 O SER A 675 -7.979 -3.565 -7.998 1.00 0.00 O ATOM 236 CB SER A 675 -8.663 -0.679 -7.191 1.00 0.00 C ATOM 237 OG SER A 675 -10.020 -1.010 -7.429 1.00 0.00 O ATOM 0 H SER A 675 -6.679 -0.253 -5.734 1.00 0.00 H new ATOM 0 HA SER A 675 -8.697 -2.315 -5.793 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.605 0.264 -6.647 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.149 -0.531 -8.141 1.00 0.00 H new ATOM 0 HG SER A 675 -10.447 -0.291 -7.940 1.00 0.00 H new ATOM 243 N GLY A 676 -5.972 -2.721 -7.427 1.00 0.00 N ATOM 244 CA GLY A 676 -5.246 -3.616 -8.313 1.00 0.00 C ATOM 245 C GLY A 676 -4.942 -4.963 -7.685 1.00 0.00 C ATOM 246 O GLY A 676 -4.888 -5.974 -8.386 1.00 0.00 O ATOM 0 H GLY A 676 -5.387 -2.076 -6.896 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.829 -3.769 -9.221 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.311 -3.142 -8.611 1.00 0.00 H new ATOM 250 N CYS A 677 -4.736 -4.993 -6.371 1.00 0.00 N ATOM 251 CA CYS A 677 -4.430 -6.246 -5.685 1.00 0.00 C ATOM 252 C CYS A 677 -5.382 -6.504 -4.515 1.00 0.00 C ATOM 253 O CYS A 677 -5.355 -7.581 -3.918 1.00 0.00 O ATOM 254 CB CYS A 677 -2.980 -6.248 -5.196 1.00 0.00 C ATOM 255 SG CYS A 677 -2.630 -5.035 -3.903 1.00 0.00 S ATOM 0 H CYS A 677 -4.775 -4.174 -5.765 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.566 -7.052 -6.406 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.737 -7.242 -4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.322 -6.058 -6.044 1.00 0.00 H new ATOM 260 N ASN A 678 -6.224 -5.526 -4.189 1.00 0.00 N ATOM 261 CA ASN A 678 -7.177 -5.672 -3.090 1.00 0.00 C ATOM 262 C ASN A 678 -6.471 -6.015 -1.781 1.00 0.00 C ATOM 263 O ASN A 678 -7.058 -6.631 -0.891 1.00 0.00 O ATOM 264 CB ASN A 678 -8.205 -6.755 -3.424 1.00 0.00 C ATOM 265 CG ASN A 678 -8.793 -6.584 -4.811 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.272 -5.507 -5.168 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.761 -7.650 -5.603 1.00 0.00 N ATOM 0 H ASN A 678 -6.266 -4.626 -4.668 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.685 -4.716 -2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.734 -7.735 -3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.007 -6.731 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.143 -7.595 -6.547 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.355 -8.523 -5.267 1.00 0.00 H new ATOM 274 N THR A 679 -5.206 -5.621 -1.670 1.00 0.00 N ATOM 275 CA THR A 679 -4.423 -5.897 -0.470 1.00 0.00 C ATOM 276 C THR A 679 -3.965 -4.606 0.202 1.00 0.00 C ATOM 277 O THR A 679 -4.343 -4.317 1.337 1.00 0.00 O ATOM 278 CB THR A 679 -3.209 -6.760 -0.817 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.582 -7.829 -1.669 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.531 -7.356 0.397 1.00 0.00 C ATOM 0 H THR A 679 -4.702 -5.110 -2.395 1.00 0.00 H new ATOM 0 HA THR A 679 -5.062 -6.437 0.228 1.00 0.00 H new ATOM 0 HB THR A 679 -2.508 -6.087 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.061 -7.475 -2.447 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.678 -7.956 0.080 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.187 -6.555 1.052 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.238 -7.987 0.936 1.00 0.00 H new ATOM 288 N ALA A 680 -3.144 -3.834 -0.506 1.00 0.00 N ATOM 289 CA ALA A 680 -2.629 -2.574 0.021 1.00 0.00 C ATOM 290 C ALA A 680 -3.755 -1.696 0.557 1.00 0.00 C ATOM 291 O ALA A 680 -4.876 -1.732 0.051 1.00 0.00 O ATOM 292 CB ALA A 680 -1.844 -1.835 -1.054 1.00 0.00 C ATOM 0 H ALA A 680 -2.821 -4.060 -1.447 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.961 -2.804 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.465 -0.897 -0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.008 -2.452 -1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.496 -1.626 -1.902 1.00 0.00 H new ATOM 298 N ARG A 681 -3.450 -0.910 1.584 1.00 0.00 N ATOM 299 CA ARG A 681 -4.437 -0.026 2.189 1.00 0.00 C ATOM 300 C ARG A 681 -3.852 1.363 2.426 1.00 0.00 C ATOM 301 O ARG A 681 -2.684 1.500 2.790 1.00 0.00 O ATOM 302 CB ARG A 681 -4.937 -0.614 3.510 1.00 0.00 C ATOM 303 CG ARG A 681 -6.179 -1.478 3.359 1.00 0.00 C ATOM 304 CD ARG A 681 -7.349 -0.922 4.155 1.00 0.00 C ATOM 305 NE ARG A 681 -8.495 -1.829 4.151 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.576 -2.924 4.905 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.583 -3.250 5.723 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.653 -3.695 4.840 1.00 0.00 N ATOM 0 H ARG A 681 -2.526 -0.868 2.014 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.276 0.066 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.142 -1.210 3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.153 0.200 4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.453 -1.542 2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.960 -2.492 3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.034 -0.740 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.647 0.040 3.738 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.278 -1.611 3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.752 -2.661 5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -7.651 -4.090 6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.419 -3.449 4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -9.715 -4.534 5.417 1.00 0.00 H new ATOM 322 N TYR A 682 -4.670 2.391 2.221 1.00 0.00 N ATOM 323 CA TYR A 682 -4.234 3.769 2.415 1.00 0.00 C ATOM 324 C TYR A 682 -5.402 4.647 2.854 1.00 0.00 C ATOM 325 O TYR A 682 -6.563 4.249 2.758 1.00 0.00 O ATOM 326 CB TYR A 682 -3.622 4.320 1.125 1.00 0.00 C ATOM 327 CG TYR A 682 -2.474 3.491 0.596 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.190 3.643 1.105 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.672 2.558 -0.414 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.137 2.888 0.623 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.625 1.799 -0.901 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.360 1.969 -0.380 1.00 0.00 C ATOM 333 OH TYR A 682 0.685 1.215 -0.863 1.00 0.00 O ATOM 0 H TYR A 682 -5.640 2.295 1.920 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.477 3.780 3.199 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.398 4.380 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.272 5.337 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.012 4.363 1.890 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.661 2.424 -0.826 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.855 3.017 1.030 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.797 1.077 -1.685 1.00 0.00 H new ATOM 0 HH TYR A 682 0.358 0.615 -1.566 1.00 0.00 H new ATOM 343 N CYS A 683 -5.082 5.842 3.338 1.00 0.00 N ATOM 344 CA CYS A 683 -6.101 6.782 3.796 1.00 0.00 C ATOM 345 C CYS A 683 -6.474 7.780 2.698 1.00 0.00 C ATOM 346 O CYS A 683 -7.500 8.453 2.790 1.00 0.00 O ATOM 347 CB CYS A 683 -5.611 7.530 5.035 1.00 0.00 C ATOM 348 SG CYS A 683 -4.227 8.648 4.721 1.00 0.00 S ATOM 0 H CYS A 683 -4.125 6.184 3.424 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.993 6.209 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.439 8.103 5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.313 6.803 5.791 1.00 0.00 H new ATOM 353 N GLY A 684 -5.638 7.876 1.667 1.00 0.00 N ATOM 354 CA GLY A 684 -5.913 8.803 0.584 1.00 0.00 C ATOM 355 C GLY A 684 -5.135 8.483 -0.679 1.00 0.00 C ATOM 356 O GLY A 684 -4.351 7.535 -0.711 1.00 0.00 O ATOM 0 H GLY A 684 -4.781 7.332 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -6.980 8.787 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.670 9.815 0.908 1.00 0.00 H new ATOM 360 N SER A 685 -5.360 9.277 -1.722 1.00 0.00 N ATOM 361 CA SER A 685 -4.682 9.079 -2.999 1.00 0.00 C ATOM 362 C SER A 685 -3.192 9.383 -2.886 1.00 0.00 C ATOM 363 O SER A 685 -2.361 8.676 -3.457 1.00 0.00 O ATOM 364 CB SER A 685 -5.314 9.963 -4.075 1.00 0.00 C ATOM 365 OG SER A 685 -5.142 11.337 -3.773 1.00 0.00 O ATOM 0 H SER A 685 -6.008 10.065 -1.708 1.00 0.00 H new ATOM 0 HA SER A 685 -4.796 8.032 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 685 -4.864 9.741 -5.043 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.377 9.736 -4.158 1.00 0.00 H new ATOM 0 HG SER A 685 -5.553 11.881 -4.477 1.00 0.00 H new ATOM 371 N PHE A 686 -2.857 10.439 -2.151 1.00 0.00 N ATOM 372 CA PHE A 686 -1.463 10.830 -1.973 1.00 0.00 C ATOM 373 C PHE A 686 -0.672 9.716 -1.296 1.00 0.00 C ATOM 374 O PHE A 686 0.425 9.366 -1.731 1.00 0.00 O ATOM 375 CB PHE A 686 -1.367 12.121 -1.156 1.00 0.00 C ATOM 376 CG PHE A 686 -1.852 11.982 0.260 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.204 12.046 0.553 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.954 11.791 1.298 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.653 11.922 1.855 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.396 11.666 2.601 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.747 11.731 2.880 1.00 0.00 C ATOM 0 H PHE A 686 -3.529 11.037 -1.671 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.032 11.009 -2.958 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.330 12.455 -1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -1.946 12.899 -1.654 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.916 12.195 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.104 11.739 1.086 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.710 11.974 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.686 11.518 3.401 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.095 11.633 3.898 1.00 0.00 H new ATOM 391 N CYS A 687 -1.237 9.160 -0.230 1.00 0.00 N ATOM 392 CA CYS A 687 -0.587 8.081 0.504 1.00 0.00 C ATOM 393 C CYS A 687 -0.368 6.872 -0.395 1.00 0.00 C ATOM 394 O CYS A 687 0.681 6.229 -0.344 1.00 0.00 O ATOM 395 CB CYS A 687 -1.422 7.684 1.719 1.00 0.00 C ATOM 396 SG CYS A 687 -1.012 8.602 3.219 1.00 0.00 S ATOM 0 H CYS A 687 -2.144 9.439 0.145 1.00 0.00 H new ATOM 0 HA CYS A 687 0.384 8.440 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.476 7.836 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.287 6.619 1.908 1.00 0.00 H new ATOM 401 N GLN A 688 -1.361 6.571 -1.224 1.00 0.00 N ATOM 402 CA GLN A 688 -1.271 5.445 -2.143 1.00 0.00 C ATOM 403 C GLN A 688 -0.245 5.730 -3.232 1.00 0.00 C ATOM 404 O GLN A 688 0.452 4.828 -3.696 1.00 0.00 O ATOM 405 CB GLN A 688 -2.636 5.156 -2.770 1.00 0.00 C ATOM 406 CG GLN A 688 -2.674 3.868 -3.577 1.00 0.00 C ATOM 407 CD GLN A 688 -3.681 3.919 -4.708 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.377 4.918 -4.891 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.766 2.838 -5.474 1.00 0.00 N ATOM 0 H GLN A 688 -2.237 7.091 -1.278 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.952 4.567 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.385 5.102 -1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.913 5.989 -3.417 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.683 3.671 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.917 3.036 -2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.170 2.032 -5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.428 2.814 -6.250 1.00 0.00 H new ATOM 418 N HIS A 689 -0.155 6.995 -3.633 1.00 0.00 N ATOM 419 CA HIS A 689 0.789 7.407 -4.666 1.00 0.00 C ATOM 420 C HIS A 689 2.220 7.374 -4.140 1.00 0.00 C ATOM 421 O HIS A 689 3.145 6.988 -4.854 1.00 0.00 O ATOM 422 CB HIS A 689 0.448 8.812 -5.166 1.00 0.00 C ATOM 423 CG HIS A 689 -0.676 8.839 -6.154 1.00 0.00 C ATOM 424 ND1 HIS A 689 -0.973 9.942 -6.927 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.579 7.889 -6.493 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.010 9.670 -7.698 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.397 8.431 -7.456 1.00 0.00 N ATOM 0 H HIS A 689 -0.725 7.753 -3.258 1.00 0.00 H new ATOM 0 HA HIS A 689 0.711 6.705 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.187 9.439 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.334 9.251 -5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.645 6.892 -6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.465 10.346 -8.407 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.176 7.954 -7.910 1.00 0.00 H new ATOM 436 N LYS A 690 2.396 7.778 -2.885 1.00 0.00 N ATOM 437 CA LYS A 690 3.715 7.790 -2.264 1.00 0.00 C ATOM 438 C LYS A 690 4.262 6.373 -2.137 1.00 0.00 C ATOM 439 O LYS A 690 5.433 6.120 -2.416 1.00 0.00 O ATOM 440 CB LYS A 690 3.649 8.450 -0.885 1.00 0.00 C ATOM 441 CG LYS A 690 3.460 9.958 -0.940 1.00 0.00 C ATOM 442 CD LYS A 690 4.652 10.696 -0.348 1.00 0.00 C ATOM 443 CE LYS A 690 4.210 11.841 0.548 1.00 0.00 C ATOM 444 NZ LYS A 690 3.396 12.845 -0.191 1.00 0.00 N ATOM 0 H LYS A 690 1.642 8.101 -2.279 1.00 0.00 H new ATOM 0 HA LYS A 690 4.386 8.367 -2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.828 8.010 -0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.566 8.227 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.316 10.269 -1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.556 10.232 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.264 10.000 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.278 11.083 -1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.629 11.446 1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.087 12.328 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.215 13.665 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.912 13.154 -1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 2.491 12.418 -0.474 1.00 0.00 H new ATOM 458 N ASP A 691 3.400 5.453 -1.716 1.00 0.00 N ATOM 459 CA ASP A 691 3.789 4.057 -1.553 1.00 0.00 C ATOM 460 C ASP A 691 3.629 3.286 -2.862 1.00 0.00 C ATOM 461 O ASP A 691 4.185 2.200 -3.024 1.00 0.00 O ATOM 462 CB ASP A 691 2.953 3.398 -0.453 1.00 0.00 C ATOM 463 CG ASP A 691 3.595 3.527 0.914 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.825 3.736 0.976 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.868 3.419 1.924 1.00 0.00 O ATOM 0 H ASP A 691 2.427 5.649 -1.481 1.00 0.00 H new ATOM 0 HA ASP A 691 4.840 4.032 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.963 3.853 -0.431 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.814 2.343 -0.688 1.00 0.00 H new ATOM 470 N TRP A 692 2.856 3.848 -3.789 1.00 0.00 N ATOM 471 CA TRP A 692 2.607 3.213 -5.081 1.00 0.00 C ATOM 472 C TRP A 692 3.910 2.832 -5.780 1.00 0.00 C ATOM 473 O TRP A 692 4.031 1.727 -6.310 1.00 0.00 O ATOM 474 CB TRP A 692 1.768 4.155 -5.958 1.00 0.00 C ATOM 475 CG TRP A 692 2.016 4.030 -7.433 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.278 5.050 -8.298 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.024 2.828 -8.215 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.449 4.563 -9.569 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.298 3.201 -9.547 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.828 1.476 -7.921 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.380 2.270 -10.579 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.909 0.552 -8.947 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.184 0.953 -10.261 1.00 0.00 C ATOM 0 H TRP A 692 2.389 4.747 -3.668 1.00 0.00 H new ATOM 0 HA TRP A 692 2.054 2.289 -4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.712 3.965 -5.764 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.967 5.183 -5.656 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.342 6.092 -8.022 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.655 5.123 -10.396 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.617 1.158 -6.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.591 2.576 -11.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.758 -0.495 -8.732 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.243 0.207 -11.040 1.00 0.00 H new ATOM 494 N GLU A 693 4.886 3.737 -5.788 1.00 0.00 N ATOM 495 CA GLU A 693 6.161 3.454 -6.437 1.00 0.00 C ATOM 496 C GLU A 693 6.783 2.184 -5.863 1.00 0.00 C ATOM 497 O GLU A 693 7.202 1.297 -6.603 1.00 0.00 O ATOM 498 CB GLU A 693 7.120 4.632 -6.262 1.00 0.00 C ATOM 499 CG GLU A 693 8.412 4.487 -7.051 1.00 0.00 C ATOM 500 CD GLU A 693 9.579 5.197 -6.393 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.381 6.320 -5.886 1.00 0.00 O ATOM 502 OE2 GLU A 693 10.692 4.628 -6.385 1.00 0.00 O ATOM 0 H GLU A 693 4.820 4.660 -5.359 1.00 0.00 H new ATOM 0 HA GLU A 693 5.978 3.304 -7.501 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.617 5.548 -6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.360 4.740 -5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.650 3.429 -7.160 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.267 4.887 -8.055 1.00 0.00 H new ATOM 509 N LYS A 694 6.807 2.091 -4.537 1.00 0.00 N ATOM 510 CA LYS A 694 7.336 0.917 -3.855 1.00 0.00 C ATOM 511 C LYS A 694 6.395 -0.272 -4.031 1.00 0.00 C ATOM 512 O LYS A 694 6.831 -1.418 -4.132 1.00 0.00 O ATOM 513 CB LYS A 694 7.542 1.213 -2.367 1.00 0.00 C ATOM 514 CG LYS A 694 9.004 1.298 -1.961 1.00 0.00 C ATOM 515 CD LYS A 694 9.563 -0.068 -1.603 1.00 0.00 C ATOM 516 CE LYS A 694 10.980 0.033 -1.061 1.00 0.00 C ATOM 517 NZ LYS A 694 11.995 -0.343 -2.084 1.00 0.00 N ATOM 0 H LYS A 694 6.464 2.820 -3.911 1.00 0.00 H new ATOM 0 HA LYS A 694 8.300 0.666 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 694 7.050 2.154 -2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.055 0.435 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.585 1.727 -2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.107 1.969 -1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.921 -0.541 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 694 9.555 -0.708 -2.485 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.167 1.052 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 694 11.083 -0.616 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 12.947 -0.261 -1.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 11.833 -1.324 -2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 11.914 0.293 -2.903 1.00 0.00 H new ATOM 531 N HIS A 695 5.099 0.018 -4.035 1.00 0.00 N ATOM 532 CA HIS A 695 4.069 -1.008 -4.163 1.00 0.00 C ATOM 533 C HIS A 695 4.200 -1.808 -5.456 1.00 0.00 C ATOM 534 O HIS A 695 3.847 -2.986 -5.500 1.00 0.00 O ATOM 535 CB HIS A 695 2.684 -0.363 -4.094 1.00 0.00 C ATOM 536 CG HIS A 695 1.580 -1.342 -3.845 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.706 -2.453 -3.043 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.307 -1.358 -4.313 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.532 -3.099 -3.049 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.352 -2.474 -3.804 1.00 0.00 N ATOM 0 H HIS A 695 4.733 0.966 -3.950 1.00 0.00 H new ATOM 0 HA HIS A 695 4.201 -1.704 -3.335 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.680 0.386 -3.302 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.489 0.161 -5.030 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.544 -2.735 -2.534 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.126 -0.623 -4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.335 -4.012 -2.507 1.00 0.00 H new ATOM 548 N HIS A 696 4.699 -1.169 -6.509 1.00 0.00 N ATOM 549 CA HIS A 696 4.857 -1.836 -7.800 1.00 0.00 C ATOM 550 C HIS A 696 5.833 -3.013 -7.716 1.00 0.00 C ATOM 551 O HIS A 696 5.930 -3.808 -8.651 1.00 0.00 O ATOM 552 CB HIS A 696 5.316 -0.830 -8.865 1.00 0.00 C ATOM 553 CG HIS A 696 6.805 -0.676 -8.971 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.656 -0.814 -7.895 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.592 -0.394 -10.037 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.902 -0.624 -8.294 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.890 -0.368 -9.588 1.00 0.00 N ATOM 0 H HIS A 696 5.000 -0.195 -6.496 1.00 0.00 H new ATOM 0 HA HIS A 696 3.885 -2.238 -8.087 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.925 -1.141 -9.834 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.877 0.143 -8.642 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.261 -0.222 -11.050 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.780 -0.670 -7.667 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.712 -0.181 -10.162 1.00 0.00 H new ATOM 566 N HIS A 697 6.548 -3.128 -6.599 1.00 0.00 N ATOM 567 CA HIS A 697 7.499 -4.217 -6.416 1.00 0.00 C ATOM 568 C HIS A 697 6.778 -5.535 -6.146 1.00 0.00 C ATOM 569 O HIS A 697 7.175 -6.584 -6.652 1.00 0.00 O ATOM 570 CB HIS A 697 8.453 -3.901 -5.262 1.00 0.00 C ATOM 571 CG HIS A 697 9.675 -3.147 -5.685 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.566 -3.623 -6.623 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.152 -1.941 -5.293 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.539 -2.743 -6.788 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.310 -1.714 -5.994 1.00 0.00 N ATOM 0 H HIS A 697 6.486 -2.483 -5.812 1.00 0.00 H new ATOM 0 HA HIS A 697 8.073 -4.320 -7.337 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.920 -3.320 -4.509 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.758 -4.834 -4.788 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.704 -1.281 -4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.379 -2.848 -7.459 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.898 -0.885 -5.914 1.00 0.00 H new ATOM 584 N ILE A 698 5.724 -5.478 -5.337 1.00 0.00 N ATOM 585 CA ILE A 698 4.960 -6.673 -4.994 1.00 0.00 C ATOM 586 C ILE A 698 3.568 -6.666 -5.626 1.00 0.00 C ATOM 587 O ILE A 698 2.795 -7.605 -5.439 1.00 0.00 O ATOM 588 CB ILE A 698 4.809 -6.819 -3.467 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.071 -5.610 -2.884 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.172 -6.981 -2.811 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.951 -5.986 -1.939 1.00 0.00 C ATOM 0 H ILE A 698 5.380 -4.619 -4.908 1.00 0.00 H new ATOM 0 HA ILE A 698 5.522 -7.518 -5.391 1.00 0.00 H new ATOM 0 HB ILE A 698 4.220 -7.713 -3.261 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.785 -4.978 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.662 -5.015 -3.701 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.047 -7.083 -1.733 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.662 -7.871 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.785 -6.105 -3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.472 -5.081 -1.564 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.216 -6.593 -2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.356 -6.555 -1.103 1.00 0.00 H new ATOM 603 N CYS A 699 3.245 -5.609 -6.368 1.00 0.00 N ATOM 604 CA CYS A 699 1.939 -5.502 -7.010 1.00 0.00 C ATOM 605 C CYS A 699 2.060 -5.640 -8.524 1.00 0.00 C ATOM 606 O CYS A 699 3.133 -5.440 -9.093 1.00 0.00 O ATOM 607 CB CYS A 699 1.287 -4.162 -6.661 1.00 0.00 C ATOM 608 SG CYS A 699 -0.472 -4.067 -7.068 1.00 0.00 S ATOM 0 H CYS A 699 3.867 -4.819 -6.538 1.00 0.00 H new ATOM 0 HA CYS A 699 1.313 -6.314 -6.639 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.412 -3.976 -5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.814 -3.366 -7.187 1.00 0.00 H new ATOM 613 N GLY A 700 0.950 -5.983 -9.170 1.00 0.00 N ATOM 614 CA GLY A 700 0.951 -6.141 -10.613 1.00 0.00 C ATOM 615 C GLY A 700 0.858 -7.593 -11.040 1.00 0.00 C ATOM 616 O GLY A 700 0.368 -7.896 -12.128 1.00 0.00 O ATOM 0 H GLY A 700 0.051 -6.154 -8.720 1.00 0.00 H new ATOM 0 HA2 GLY A 700 0.113 -5.587 -11.036 1.00 0.00 H new ATOM 0 HA3 GLY A 700 1.861 -5.703 -11.022 1.00 0.00 H new ATOM 620 N GLN A 701 1.330 -8.493 -10.182 1.00 0.00 N ATOM 621 CA GLN A 701 1.297 -9.920 -10.478 1.00 0.00 C ATOM 622 C GLN A 701 2.126 -10.238 -11.718 1.00 0.00 C ATOM 623 O GLN A 701 1.817 -11.170 -12.461 1.00 0.00 O ATOM 624 CB GLN A 701 -0.145 -10.388 -10.681 1.00 0.00 C ATOM 625 CG GLN A 701 -1.064 -10.052 -9.517 1.00 0.00 C ATOM 626 CD GLN A 701 -0.887 -10.995 -8.343 1.00 0.00 C ATOM 627 OE1 GLN A 701 -0.499 -10.579 -7.251 1.00 0.00 O ATOM 628 NE2 GLN A 701 -1.171 -12.273 -8.564 1.00 0.00 N ATOM 0 H GLN A 701 1.739 -8.259 -9.277 1.00 0.00 H new ATOM 0 HA GLN A 701 1.727 -10.451 -9.629 1.00 0.00 H new ATOM 0 HB2 GLN A 701 -0.541 -9.933 -11.589 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -0.149 -11.467 -10.837 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -0.871 -9.030 -9.190 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -2.100 -10.088 -9.854 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -1.490 -12.573 -9.485 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -1.071 -12.955 -7.812 1.00 0.00 H new ATOM 637 N THR A 702 3.180 -9.458 -11.934 1.00 0.00 N ATOM 638 CA THR A 702 4.054 -9.657 -13.084 1.00 0.00 C ATOM 639 C THR A 702 5.263 -10.508 -12.708 1.00 0.00 C ATOM 640 O THR A 702 5.760 -10.436 -11.585 1.00 0.00 O ATOM 641 CB THR A 702 4.519 -8.308 -13.637 1.00 0.00 C ATOM 642 OG1 THR A 702 3.545 -7.307 -13.400 1.00 0.00 O ATOM 643 CG2 THR A 702 4.798 -8.335 -15.125 1.00 0.00 C ATOM 0 H THR A 702 3.449 -8.683 -11.328 1.00 0.00 H new ATOM 0 HA THR A 702 3.487 -10.182 -13.853 1.00 0.00 H new ATOM 0 HB THR A 702 5.449 -8.086 -13.114 1.00 0.00 H new ATOM 0 HG1 THR A 702 3.861 -6.452 -13.759 1.00 0.00 H new ATOM 0 HG21 THR A 702 5.123 -7.347 -15.452 1.00 0.00 H new ATOM 0 HG22 THR A 702 5.581 -9.063 -15.335 1.00 0.00 H new ATOM 0 HG23 THR A 702 3.890 -8.614 -15.660 1.00 0.00 H new ATOM 651 N LEU A 703 5.731 -11.315 -13.656 1.00 0.00 N ATOM 652 CA LEU A 703 6.880 -12.180 -13.423 1.00 0.00 C ATOM 653 C LEU A 703 8.176 -11.486 -13.835 1.00 0.00 C ATOM 654 O LEU A 703 9.144 -11.455 -13.076 1.00 0.00 O ATOM 655 CB LEU A 703 6.719 -13.495 -14.191 1.00 0.00 C ATOM 656 CG LEU A 703 6.702 -14.754 -13.323 1.00 0.00 C ATOM 657 CD1 LEU A 703 6.477 -15.990 -14.179 1.00 0.00 C ATOM 658 CD2 LEU A 703 8.000 -14.876 -12.538 1.00 0.00 C ATOM 0 H LEU A 703 5.332 -11.387 -14.592 1.00 0.00 H new ATOM 0 HA LEU A 703 6.931 -12.397 -12.356 1.00 0.00 H new ATOM 0 HB2 LEU A 703 5.791 -13.453 -14.762 1.00 0.00 H new ATOM 0 HB3 LEU A 703 7.533 -13.580 -14.911 1.00 0.00 H new ATOM 0 HG LEU A 703 5.877 -14.673 -12.615 1.00 0.00 H new ATOM 0 HD11 LEU A 703 6.468 -16.876 -13.544 1.00 0.00 H new ATOM 0 HD12 LEU A 703 5.522 -15.905 -14.697 1.00 0.00 H new ATOM 0 HD13 LEU A 703 7.280 -16.077 -14.911 1.00 0.00 H new ATOM 0 HD21 LEU A 703 7.971 -15.777 -11.925 1.00 0.00 H new ATOM 0 HD22 LEU A 703 8.840 -14.934 -13.230 1.00 0.00 H new ATOM 0 HD23 LEU A 703 8.120 -14.004 -11.895 1.00 0.00 H new ATOM 670 N GLN A 704 8.185 -10.931 -15.042 1.00 0.00 N ATOM 671 CA GLN A 704 9.360 -10.237 -15.556 1.00 0.00 C ATOM 672 C GLN A 704 9.270 -8.740 -15.283 1.00 0.00 C ATOM 673 O GLN A 704 8.449 -8.039 -15.875 1.00 0.00 O ATOM 674 CB GLN A 704 9.509 -10.487 -17.058 1.00 0.00 C ATOM 675 CG GLN A 704 9.769 -11.942 -17.410 1.00 0.00 C ATOM 676 CD GLN A 704 9.485 -12.248 -18.868 1.00 0.00 C ATOM 677 OE1 GLN A 704 8.493 -11.785 -19.430 1.00 0.00 O ATOM 678 NE2 GLN A 704 10.358 -13.033 -19.488 1.00 0.00 N ATOM 0 H GLN A 704 7.392 -10.948 -15.683 1.00 0.00 H new ATOM 0 HA GLN A 704 10.237 -10.629 -15.041 1.00 0.00 H new ATOM 0 HB2 GLN A 704 8.602 -10.156 -17.565 1.00 0.00 H new ATOM 0 HB3 GLN A 704 10.328 -9.878 -17.440 1.00 0.00 H new ATOM 0 HG2 GLN A 704 10.808 -12.186 -17.187 1.00 0.00 H new ATOM 0 HG3 GLN A 704 9.149 -12.581 -16.781 1.00 0.00 H new ATOM 0 HE21 GLN A 704 11.167 -13.395 -18.983 1.00 0.00 H new ATOM 0 HE22 GLN A 704 10.220 -13.274 -20.469 1.00 0.00 H new ATOM 687 N ALA A 705 10.121 -8.254 -14.385 1.00 0.00 N ATOM 688 CA ALA A 705 10.138 -6.839 -14.034 1.00 0.00 C ATOM 689 C ALA A 705 11.449 -6.185 -14.456 1.00 0.00 C ATOM 690 O ALA A 705 12.463 -6.301 -13.767 1.00 0.00 O ATOM 691 CB ALA A 705 9.916 -6.664 -12.540 1.00 0.00 C ATOM 0 H ALA A 705 10.808 -8.820 -13.887 1.00 0.00 H new ATOM 0 HA ALA A 705 9.327 -6.347 -14.571 1.00 0.00 H new ATOM 0 HB1 ALA A 705 9.931 -5.603 -12.292 1.00 0.00 H new ATOM 0 HB2 ALA A 705 8.950 -7.088 -12.264 1.00 0.00 H new ATOM 0 HB3 ALA A 705 10.707 -7.176 -11.992 1.00 0.00 H new ATOM 697 N GLN A 706 11.422 -5.497 -15.594 1.00 0.00 N ATOM 698 CA GLN A 706 12.609 -4.825 -16.107 1.00 0.00 C ATOM 699 C GLN A 706 12.232 -3.783 -17.156 1.00 0.00 C ATOM 700 O GLN A 706 12.982 -3.540 -18.102 1.00 0.00 O ATOM 701 CB GLN A 706 13.578 -5.843 -16.710 1.00 0.00 C ATOM 702 CG GLN A 706 12.918 -6.817 -17.672 1.00 0.00 C ATOM 703 CD GLN A 706 13.925 -7.632 -18.459 1.00 0.00 C ATOM 704 OE1 GLN A 706 13.905 -7.644 -19.690 1.00 0.00 O ATOM 705 NE2 GLN A 706 14.812 -8.320 -17.751 1.00 0.00 N ATOM 0 H GLN A 706 10.592 -5.391 -16.177 1.00 0.00 H new ATOM 0 HA GLN A 706 13.097 -4.319 -15.274 1.00 0.00 H new ATOM 0 HB2 GLN A 706 14.372 -5.310 -17.234 1.00 0.00 H new ATOM 0 HB3 GLN A 706 14.049 -6.405 -15.904 1.00 0.00 H new ATOM 0 HG2 GLN A 706 12.269 -7.491 -17.113 1.00 0.00 H new ATOM 0 HG3 GLN A 706 12.283 -6.264 -18.364 1.00 0.00 H new ATOM 0 HE21 GLN A 706 14.792 -8.281 -16.732 1.00 0.00 H new ATOM 0 HE22 GLN A 706 15.514 -8.888 -18.226 1.00 0.00 H new ATOM 714 N GLN A 707 11.065 -3.171 -16.982 1.00 0.00 N ATOM 715 CA GLN A 707 10.589 -2.155 -17.913 1.00 0.00 C ATOM 716 C GLN A 707 11.151 -0.783 -17.557 1.00 0.00 C ATOM 717 O GLN A 707 11.508 -0.527 -16.406 1.00 0.00 O ATOM 718 CB GLN A 707 9.059 -2.109 -17.911 1.00 0.00 C ATOM 719 CG GLN A 707 8.454 -1.926 -19.294 1.00 0.00 C ATOM 720 CD GLN A 707 7.450 -3.009 -19.640 1.00 0.00 C ATOM 721 OE1 GLN A 707 6.287 -2.723 -19.925 1.00 0.00 O ATOM 722 NE2 GLN A 707 7.896 -4.259 -19.617 1.00 0.00 N ATOM 0 H GLN A 707 10.432 -3.361 -16.205 1.00 0.00 H new ATOM 0 HA GLN A 707 10.937 -2.421 -18.911 1.00 0.00 H new ATOM 0 HB2 GLN A 707 8.677 -3.032 -17.475 1.00 0.00 H new ATOM 0 HB3 GLN A 707 8.729 -1.293 -17.268 1.00 0.00 H new ATOM 0 HG2 GLN A 707 7.966 -0.953 -19.347 1.00 0.00 H new ATOM 0 HG3 GLN A 707 9.251 -1.924 -20.038 1.00 0.00 H new ATOM 0 HE21 GLN A 707 8.868 -4.449 -19.375 1.00 0.00 H new ATOM 0 HE22 GLN A 707 7.266 -5.029 -19.841 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.176 7.636 4.984 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.594 -3.369 -5.151 1.00 0.00 ZN