USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 573 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 36 HIS HD1 : A 36 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 74 HIS HD1 : A 74 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -166:sc=-0.00913 (180deg=-0.16) USER MOD Single : A 45 GLN : amide:sc= -2.18! C(o=-2.2!,f=-4.1!) USER MOD Single : A 47 THR OG1 : rot 154:sc= 0.791 USER MOD Single : A 50 SER OG : rot -55:sc= 0.0558 USER MOD Single : A 51 HIS :FLIP no HE2:sc= -1.89 F(o=-3.4!,f=-1.9) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -133:sc= 1.57 (180deg=-0.496) USER MOD Single : A 62 GLN : amide:sc= -1.73 K(o=-1.7,f=-4.3!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.0342 X(o=-0.034,f=-0.034) USER MOD Single : A 70 SER OG : rot -11:sc= 0.458 USER MOD Single : A 78 HIS :FLIP no HE2:sc= 0.186 F(o=-1.7,f=0.19) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.0307 USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 ASN : amide:sc= -0.736 K(o=-0.74,f=-3.5!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS :FLIP no HD1:sc= -0.0639 F(o=-1.1,f=-0.064) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 29 -8.336 -13.507 -10.804 1.00 0.00 N ATOM 2 CA GLY A 29 -8.516 -12.073 -10.673 1.00 0.00 C ATOM 3 C GLY A 29 -8.461 -11.358 -12.008 1.00 0.00 C ATOM 4 O GLY A 29 -9.261 -11.634 -12.902 1.00 0.00 O ATOM 0 HA2 GLY A 29 -9.475 -11.872 -10.196 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.744 -11.671 -10.017 1.00 0.00 H new ATOM 8 N SER A 30 -7.515 -10.434 -12.145 1.00 0.00 N ATOM 9 CA SER A 30 -7.362 -9.673 -13.379 1.00 0.00 C ATOM 10 C SER A 30 -6.535 -10.450 -14.398 1.00 0.00 C ATOM 11 O SER A 30 -5.577 -11.136 -14.043 1.00 0.00 O ATOM 12 CB SER A 30 -6.701 -8.323 -13.092 1.00 0.00 C ATOM 13 OG SER A 30 -7.604 -7.440 -12.448 1.00 0.00 O ATOM 0 H SER A 30 -6.843 -10.195 -11.416 1.00 0.00 H new ATOM 0 HA SER A 30 -8.354 -9.503 -13.797 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.822 -8.471 -12.464 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.355 -7.878 -14.025 1.00 0.00 H new ATOM 0 HG SER A 30 -7.157 -6.585 -12.274 1.00 0.00 H new ATOM 19 N SER A 31 -6.913 -10.337 -15.667 1.00 0.00 N ATOM 20 CA SER A 31 -6.209 -11.032 -16.739 1.00 0.00 C ATOM 21 C SER A 31 -4.699 -10.873 -16.590 1.00 0.00 C ATOM 22 O SER A 31 -3.977 -11.850 -16.398 1.00 0.00 O ATOM 23 CB SER A 31 -6.658 -10.499 -18.101 1.00 0.00 C ATOM 24 OG SER A 31 -6.257 -11.368 -19.146 1.00 0.00 O ATOM 0 H SER A 31 -7.702 -9.771 -15.978 1.00 0.00 H new ATOM 0 HA SER A 31 -6.453 -12.092 -16.673 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.742 -10.388 -18.112 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.234 -9.508 -18.265 1.00 0.00 H new ATOM 0 HG SER A 31 -6.557 -11.006 -20.006 1.00 0.00 H new ATOM 30 N GLY A 32 -4.229 -9.632 -16.680 1.00 0.00 N ATOM 31 CA GLY A 32 -2.808 -9.366 -16.553 1.00 0.00 C ATOM 32 C GLY A 32 -2.519 -8.168 -15.671 1.00 0.00 C ATOM 33 O GLY A 32 -2.108 -7.115 -16.158 1.00 0.00 O ATOM 0 H GLY A 32 -4.807 -8.807 -16.839 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.312 -10.245 -16.141 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.384 -9.196 -17.542 1.00 0.00 H new ATOM 37 N SER A 33 -2.735 -8.327 -14.369 1.00 0.00 N ATOM 38 CA SER A 33 -2.500 -7.248 -13.418 1.00 0.00 C ATOM 39 C SER A 33 -1.999 -7.797 -12.086 1.00 0.00 C ATOM 40 O SER A 33 -2.744 -8.442 -11.348 1.00 0.00 O ATOM 41 CB SER A 33 -3.783 -6.443 -13.200 1.00 0.00 C ATOM 42 OG SER A 33 -3.502 -5.184 -12.613 1.00 0.00 O ATOM 0 H SER A 33 -3.072 -9.193 -13.949 1.00 0.00 H new ATOM 0 HA SER A 33 -1.734 -6.593 -13.832 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.291 -6.298 -14.153 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.463 -7.003 -12.558 1.00 0.00 H new ATOM 0 HG SER A 33 -4.338 -4.689 -12.486 1.00 0.00 H new ATOM 48 N SER A 34 -0.731 -7.536 -11.785 1.00 0.00 N ATOM 49 CA SER A 34 -0.127 -8.007 -10.544 1.00 0.00 C ATOM 50 C SER A 34 -0.188 -6.928 -9.466 1.00 0.00 C ATOM 51 O SER A 34 -0.128 -5.736 -9.762 1.00 0.00 O ATOM 52 CB SER A 34 1.325 -8.423 -10.784 1.00 0.00 C ATOM 53 OG SER A 34 1.411 -9.418 -11.789 1.00 0.00 O ATOM 0 H SER A 34 -0.102 -7.001 -12.384 1.00 0.00 H new ATOM 0 HA SER A 34 -0.693 -8.873 -10.199 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.912 -7.553 -11.078 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.757 -8.800 -9.857 1.00 0.00 H new ATOM 0 HG SER A 34 2.349 -9.666 -11.925 1.00 0.00 H new ATOM 59 N GLY A 35 -0.308 -7.358 -8.214 1.00 0.00 N ATOM 60 CA GLY A 35 -0.375 -6.417 -7.110 1.00 0.00 C ATOM 61 C GLY A 35 -1.134 -6.971 -5.922 1.00 0.00 C ATOM 62 O GLY A 35 -1.818 -7.990 -6.032 1.00 0.00 O ATOM 0 H GLY A 35 -0.360 -8.340 -7.944 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.636 -6.153 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.855 -5.499 -7.448 1.00 0.00 H new ATOM 66 N HIS A 36 -1.014 -6.302 -4.780 1.00 0.00 N ATOM 67 CA HIS A 36 -1.695 -6.734 -3.564 1.00 0.00 C ATOM 68 C HIS A 36 -3.195 -6.874 -3.802 1.00 0.00 C ATOM 69 O HIS A 36 -3.704 -6.501 -4.859 1.00 0.00 O ATOM 70 CB HIS A 36 -1.437 -5.742 -2.430 1.00 0.00 C ATOM 71 CG HIS A 36 -0.002 -5.677 -2.005 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.406 -5.875 -0.703 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.122 -5.437 -2.718 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.720 -5.757 -0.633 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.179 -5.492 -1.843 1.00 0.00 N ATOM 0 H HIS A 36 -0.451 -5.458 -4.671 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.297 -7.709 -3.281 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.759 -4.750 -2.746 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.049 -6.017 -1.571 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.178 -5.239 -3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.317 -5.860 0.261 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.159 -5.351 -2.088 1.00 0.00 H new ATOM 83 N LYS A 37 -3.898 -7.415 -2.813 1.00 0.00 N ATOM 84 CA LYS A 37 -5.340 -7.605 -2.913 1.00 0.00 C ATOM 85 C LYS A 37 -6.081 -6.298 -2.650 1.00 0.00 C ATOM 86 O LYS A 37 -6.743 -6.144 -1.624 1.00 0.00 O ATOM 87 CB LYS A 37 -5.805 -8.675 -1.923 1.00 0.00 C ATOM 88 CG LYS A 37 -5.240 -10.056 -2.210 1.00 0.00 C ATOM 89 CD LYS A 37 -5.957 -10.721 -3.373 1.00 0.00 C ATOM 90 CE LYS A 37 -5.445 -12.134 -3.608 1.00 0.00 C ATOM 91 NZ LYS A 37 -5.828 -12.646 -4.953 1.00 0.00 N ATOM 0 H LYS A 37 -3.492 -7.730 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.568 -7.934 -3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.516 -8.376 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.894 -8.726 -1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.177 -9.975 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.331 -10.680 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.028 -10.749 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.817 -10.127 -4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.360 -12.148 -3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.843 -12.797 -2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.461 -13.611 -5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.864 -12.657 -5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.427 -12.028 -5.687 1.00 0.00 H new ATOM 105 N PHE A 38 -5.966 -5.359 -3.584 1.00 0.00 N ATOM 106 CA PHE A 38 -6.625 -4.065 -3.452 1.00 0.00 C ATOM 107 C PHE A 38 -8.101 -4.166 -3.825 1.00 0.00 C ATOM 108 O PHE A 38 -8.467 -4.846 -4.784 1.00 0.00 O ATOM 109 CB PHE A 38 -5.934 -3.025 -4.337 1.00 0.00 C ATOM 110 CG PHE A 38 -4.597 -2.586 -3.814 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.510 -1.741 -2.719 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.426 -3.018 -4.416 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.280 -1.335 -2.235 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.194 -2.616 -3.936 1.00 0.00 C ATOM 115 CZ PHE A 38 -2.121 -1.773 -2.845 1.00 0.00 C ATOM 0 H PHE A 38 -5.423 -5.470 -4.440 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.552 -3.752 -2.410 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.806 -3.439 -5.337 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.582 -2.153 -4.433 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.413 -1.396 -2.238 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.477 -3.677 -5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.226 -0.676 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.289 -2.961 -4.414 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.159 -1.457 -2.469 1.00 0.00 H new ATOM 125 N THR A 39 -8.947 -3.485 -3.058 1.00 0.00 N ATOM 126 CA THR A 39 -10.383 -3.499 -3.305 1.00 0.00 C ATOM 127 C THR A 39 -11.027 -2.185 -2.877 1.00 0.00 C ATOM 128 O THR A 39 -10.940 -1.790 -1.715 1.00 0.00 O ATOM 129 CB THR A 39 -11.070 -4.660 -2.561 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.492 -4.503 -2.614 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.614 -4.719 -1.111 1.00 0.00 C ATOM 0 H THR A 39 -8.662 -2.917 -2.260 1.00 0.00 H new ATOM 0 HA THR A 39 -10.518 -3.635 -4.378 1.00 0.00 H new ATOM 0 HB THR A 39 -10.790 -5.593 -3.051 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.921 -5.246 -2.140 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.113 -5.546 -0.606 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.535 -4.869 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.867 -3.784 -0.612 1.00 0.00 H new ATOM 139 N ALA A 40 -11.674 -1.513 -3.823 1.00 0.00 N ATOM 140 CA ALA A 40 -12.336 -0.245 -3.543 1.00 0.00 C ATOM 141 C ALA A 40 -13.345 -0.391 -2.409 1.00 0.00 C ATOM 142 O ALA A 40 -14.238 -1.235 -2.465 1.00 0.00 O ATOM 143 CB ALA A 40 -13.020 0.282 -4.796 1.00 0.00 C ATOM 0 H ALA A 40 -11.754 -1.826 -4.791 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.577 0.471 -3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.510 1.229 -4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.277 0.434 -5.579 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.763 -0.439 -5.136 1.00 0.00 H new ATOM 149 N ARG A 41 -13.195 0.437 -1.380 1.00 0.00 N ATOM 150 CA ARG A 41 -14.092 0.399 -0.231 1.00 0.00 C ATOM 151 C ARG A 41 -14.264 1.790 0.371 1.00 0.00 C ATOM 152 O ARG A 41 -13.517 2.714 0.048 1.00 0.00 O ATOM 153 CB ARG A 41 -13.556 -0.565 0.829 1.00 0.00 C ATOM 154 CG ARG A 41 -12.336 -0.040 1.568 1.00 0.00 C ATOM 155 CD ARG A 41 -11.682 -1.128 2.406 1.00 0.00 C ATOM 156 NE ARG A 41 -12.385 -1.344 3.668 1.00 0.00 N ATOM 157 CZ ARG A 41 -13.289 -2.300 3.851 1.00 0.00 C ATOM 158 NH1 ARG A 41 -13.598 -3.124 2.860 1.00 0.00 N ATOM 159 NH2 ARG A 41 -13.887 -2.433 5.029 1.00 0.00 N ATOM 0 H ARG A 41 -12.461 1.142 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 41 -15.065 0.048 -0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -14.346 -0.774 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.302 -1.512 0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.615 0.351 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.628 0.790 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.661 -2.059 1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.647 -0.855 2.610 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.170 -0.727 4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -13.141 -3.025 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -14.293 -3.857 3.004 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.652 -1.801 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -14.581 -3.167 5.169 1.00 0.00 H new ATOM 173 N PHE A 42 -15.253 1.932 1.247 1.00 0.00 N ATOM 174 CA PHE A 42 -15.524 3.210 1.894 1.00 0.00 C ATOM 175 C PHE A 42 -14.647 3.392 3.129 1.00 0.00 C ATOM 176 O PHE A 42 -14.510 2.482 3.946 1.00 0.00 O ATOM 177 CB PHE A 42 -17.001 3.305 2.284 1.00 0.00 C ATOM 178 CG PHE A 42 -17.932 2.738 1.251 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.899 3.195 -0.056 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.839 1.746 1.587 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.755 2.675 -1.008 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.698 1.222 0.639 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.655 1.686 -0.661 1.00 0.00 C ATOM 0 H PHE A 42 -15.880 1.177 1.525 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.291 4.004 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.154 2.780 3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.256 4.351 2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.196 3.966 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.875 1.378 2.602 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.720 3.042 -2.023 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -20.402 0.451 0.915 1.00 0.00 H new ATOM 0 HZ PHE A 42 -20.323 1.277 -1.404 1.00 0.00 H new ATOM 193 N PHE A 43 -14.055 4.575 3.257 1.00 0.00 N ATOM 194 CA PHE A 43 -13.189 4.877 4.391 1.00 0.00 C ATOM 195 C PHE A 43 -13.765 6.016 5.227 1.00 0.00 C ATOM 196 O PHE A 43 -14.048 7.098 4.712 1.00 0.00 O ATOM 197 CB PHE A 43 -11.786 5.245 3.905 1.00 0.00 C ATOM 198 CG PHE A 43 -10.838 4.080 3.870 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.761 3.202 4.939 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.025 3.864 2.770 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.890 2.128 4.910 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.153 2.792 2.735 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.085 1.924 3.807 1.00 0.00 C ATOM 0 H PHE A 43 -14.159 5.340 2.590 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.127 3.986 5.016 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.858 5.675 2.906 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.376 6.017 4.556 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.388 3.358 5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.073 4.541 1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.840 1.450 5.749 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.526 2.633 1.870 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.403 1.087 3.783 1.00 0.00 H new ATOM 213 N LYS A 44 -13.937 5.765 6.520 1.00 0.00 N ATOM 214 CA LYS A 44 -14.479 6.768 7.429 1.00 0.00 C ATOM 215 C LYS A 44 -13.403 7.769 7.838 1.00 0.00 C ATOM 216 O LYS A 44 -13.659 8.970 7.917 1.00 0.00 O ATOM 217 CB LYS A 44 -15.064 6.096 8.673 1.00 0.00 C ATOM 218 CG LYS A 44 -16.246 6.841 9.268 1.00 0.00 C ATOM 219 CD LYS A 44 -15.795 8.024 10.108 1.00 0.00 C ATOM 220 CE LYS A 44 -15.210 7.573 11.437 1.00 0.00 C ATOM 221 NZ LYS A 44 -16.259 7.043 12.353 1.00 0.00 N ATOM 0 H LYS A 44 -13.709 4.875 6.963 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.271 7.305 6.907 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.375 5.084 8.416 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.284 6.007 9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.898 7.190 8.467 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.834 6.160 9.883 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.050 8.599 9.558 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.641 8.687 10.288 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.459 6.803 11.261 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.702 8.411 11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.874 6.969 13.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.075 7.687 12.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -16.561 6.102 12.028 1.00 0.00 H new ATOM 235 N GLN A 45 -12.200 7.266 8.097 1.00 0.00 N ATOM 236 CA GLN A 45 -11.086 8.118 8.497 1.00 0.00 C ATOM 237 C GLN A 45 -10.156 8.386 7.318 1.00 0.00 C ATOM 238 O GLN A 45 -10.080 7.609 6.366 1.00 0.00 O ATOM 239 CB GLN A 45 -10.305 7.468 9.640 1.00 0.00 C ATOM 240 CG GLN A 45 -9.740 6.101 9.292 1.00 0.00 C ATOM 241 CD GLN A 45 -10.780 5.001 9.373 1.00 0.00 C ATOM 242 OE1 GLN A 45 -11.826 5.165 10.000 1.00 0.00 O ATOM 243 NE2 GLN A 45 -10.497 3.870 8.736 1.00 0.00 N ATOM 0 H GLN A 45 -11.972 6.274 8.037 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.493 9.069 8.839 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.487 8.127 9.930 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.959 7.371 10.507 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.325 6.130 8.285 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.918 5.869 9.969 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.617 3.777 8.228 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.159 3.095 8.755 1.00 0.00 H new ATOM 252 N PRO A 46 -9.430 9.513 7.381 1.00 0.00 N ATOM 253 CA PRO A 46 -8.492 9.910 6.328 1.00 0.00 C ATOM 254 C PRO A 46 -7.265 9.006 6.274 1.00 0.00 C ATOM 255 O PRO A 46 -6.195 9.364 6.768 1.00 0.00 O ATOM 256 CB PRO A 46 -8.092 11.332 6.727 1.00 0.00 C ATOM 257 CG PRO A 46 -8.300 11.385 8.201 1.00 0.00 C ATOM 258 CD PRO A 46 -9.470 10.485 8.486 1.00 0.00 C ATOM 0 HA PRO A 46 -8.939 9.841 5.336 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.054 11.539 6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.704 12.074 6.214 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.410 11.049 8.733 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.502 12.404 8.530 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.374 9.996 9.455 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.409 11.039 8.500 1.00 0.00 H new ATOM 266 N THR A 47 -7.425 7.833 5.671 1.00 0.00 N ATOM 267 CA THR A 47 -6.331 6.878 5.553 1.00 0.00 C ATOM 268 C THR A 47 -5.070 7.549 5.021 1.00 0.00 C ATOM 269 O THR A 47 -5.138 8.584 4.358 1.00 0.00 O ATOM 270 CB THR A 47 -6.704 5.706 4.625 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.026 5.245 4.927 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.715 4.560 4.775 1.00 0.00 C ATOM 0 H THR A 47 -8.303 7.521 5.256 1.00 0.00 H new ATOM 0 HA THR A 47 -6.140 6.492 6.555 1.00 0.00 H new ATOM 0 HB THR A 47 -6.669 6.061 3.595 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.416 4.826 4.132 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.999 3.745 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.714 4.907 4.517 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.722 4.206 5.806 1.00 0.00 H new ATOM 280 N PHE A 48 -3.919 6.954 5.317 1.00 0.00 N ATOM 281 CA PHE A 48 -2.641 7.496 4.868 1.00 0.00 C ATOM 282 C PHE A 48 -1.985 6.568 3.849 1.00 0.00 C ATOM 283 O PHE A 48 -2.082 5.345 3.953 1.00 0.00 O ATOM 284 CB PHE A 48 -1.705 7.705 6.061 1.00 0.00 C ATOM 285 CG PHE A 48 -0.590 8.673 5.784 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.863 9.995 5.471 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.732 8.261 5.838 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.161 10.886 5.216 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.761 9.148 5.584 1.00 0.00 C ATOM 290 CZ PHE A 48 1.475 10.463 5.274 1.00 0.00 C ATOM 0 H PHE A 48 -3.845 6.097 5.865 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.829 8.457 4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.286 8.065 6.910 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.279 6.745 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.888 10.332 5.426 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.961 7.234 6.082 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.065 11.913 4.971 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.787 8.813 5.628 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.277 11.159 5.077 1.00 0.00 H new ATOM 300 N CYS A 49 -1.316 7.160 2.865 1.00 0.00 N ATOM 301 CA CYS A 49 -0.644 6.389 1.826 1.00 0.00 C ATOM 302 C CYS A 49 0.773 6.018 2.254 1.00 0.00 C ATOM 303 O CYS A 49 1.651 6.877 2.340 1.00 0.00 O ATOM 304 CB CYS A 49 -0.603 7.184 0.519 1.00 0.00 C ATOM 305 SG CYS A 49 0.017 6.236 -0.908 1.00 0.00 S ATOM 0 H CYS A 49 -1.225 8.171 2.766 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.208 5.470 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.607 7.545 0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.027 8.062 0.660 1.00 0.00 H new ATOM 310 N SER A 50 0.987 4.734 2.521 1.00 0.00 N ATOM 311 CA SER A 50 2.296 4.249 2.943 1.00 0.00 C ATOM 312 C SER A 50 3.221 4.068 1.744 1.00 0.00 C ATOM 313 O SER A 50 3.998 3.114 1.683 1.00 0.00 O ATOM 314 CB SER A 50 2.154 2.926 3.698 1.00 0.00 C ATOM 315 OG SER A 50 3.305 2.660 4.481 1.00 0.00 O ATOM 0 H SER A 50 0.271 4.011 2.453 1.00 0.00 H new ATOM 0 HA SER A 50 2.735 4.993 3.608 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.274 2.963 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.997 2.114 2.988 1.00 0.00 H new ATOM 0 HG SER A 50 4.101 2.683 3.910 1.00 0.00 H new ATOM 321 N HIS A 51 3.132 4.989 0.790 1.00 0.00 N ATOM 322 CA HIS A 51 3.961 4.932 -0.409 1.00 0.00 C ATOM 323 C HIS A 51 4.551 6.303 -0.727 1.00 0.00 C ATOM 324 O HIS A 51 5.749 6.431 -0.979 1.00 0.00 O ATOM 325 CB HIS A 51 3.141 4.429 -1.597 1.00 0.00 C ATOM 326 CG HIS A 51 3.894 4.441 -2.892 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.322 5.472 -3.657 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 4.290 3.292 -3.544 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.963 4.933 -4.746 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.931 3.616 -4.653 1.00 0.00 N flip ATOM 0 H HIS A 51 2.494 5.784 0.824 1.00 0.00 H new ATOM 0 HA HIS A 51 4.780 4.238 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.804 3.413 -1.391 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.248 5.046 -1.699 1.00 0.00 H new ATOM 0 HD1 HIS A 51 4.193 6.465 -3.461 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.105 2.285 -3.202 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.419 5.495 -5.548 1.00 0.00 H new ATOM 338 N CYS A 52 3.702 7.325 -0.714 1.00 0.00 N ATOM 339 CA CYS A 52 4.138 8.686 -1.002 1.00 0.00 C ATOM 340 C CYS A 52 3.991 9.576 0.229 1.00 0.00 C ATOM 341 O CYS A 52 3.949 10.802 0.121 1.00 0.00 O ATOM 342 CB CYS A 52 3.332 9.267 -2.165 1.00 0.00 C ATOM 343 SG CYS A 52 1.533 9.296 -1.881 1.00 0.00 S ATOM 0 H CYS A 52 2.707 7.236 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 52 5.191 8.652 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.675 10.283 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.538 8.684 -3.063 1.00 0.00 H new ATOM 348 N THR A 53 3.913 8.951 1.399 1.00 0.00 N ATOM 349 CA THR A 53 3.769 9.684 2.650 1.00 0.00 C ATOM 350 C THR A 53 2.777 10.833 2.503 1.00 0.00 C ATOM 351 O THR A 53 3.087 11.979 2.830 1.00 0.00 O ATOM 352 CB THR A 53 5.120 10.247 3.130 1.00 0.00 C ATOM 353 OG1 THR A 53 6.118 9.220 3.098 1.00 0.00 O ATOM 354 CG2 THR A 53 5.005 10.805 4.540 1.00 0.00 C ATOM 0 H THR A 53 3.947 7.937 1.506 1.00 0.00 H new ATOM 0 HA THR A 53 3.395 8.976 3.390 1.00 0.00 H new ATOM 0 HB THR A 53 5.409 11.056 2.459 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.974 9.586 3.403 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.972 11.197 4.856 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.266 11.606 4.555 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.694 10.012 5.221 1.00 0.00 H new ATOM 362 N ASP A 54 1.585 10.518 2.010 1.00 0.00 N ATOM 363 CA ASP A 54 0.546 11.525 1.821 1.00 0.00 C ATOM 364 C ASP A 54 -0.763 11.082 2.468 1.00 0.00 C ATOM 365 O ASP A 54 -0.924 9.918 2.834 1.00 0.00 O ATOM 366 CB ASP A 54 0.328 11.790 0.331 1.00 0.00 C ATOM 367 CG ASP A 54 1.389 12.700 -0.256 1.00 0.00 C ATOM 368 OD1 ASP A 54 1.891 13.576 0.479 1.00 0.00 O ATOM 369 OD2 ASP A 54 1.716 12.538 -1.451 1.00 0.00 O ATOM 0 H ASP A 54 1.313 9.574 1.734 1.00 0.00 H new ATOM 0 HA ASP A 54 0.875 12.446 2.302 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.328 10.842 -0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.654 12.240 0.185 1.00 0.00 H new ATOM 374 N PHE A 55 -1.695 12.020 2.607 1.00 0.00 N ATOM 375 CA PHE A 55 -2.989 11.727 3.212 1.00 0.00 C ATOM 376 C PHE A 55 -4.052 11.505 2.141 1.00 0.00 C ATOM 377 O PHE A 55 -4.093 12.214 1.135 1.00 0.00 O ATOM 378 CB PHE A 55 -3.412 12.869 4.138 1.00 0.00 C ATOM 379 CG PHE A 55 -3.613 14.176 3.425 1.00 0.00 C ATOM 380 CD1 PHE A 55 -4.811 14.455 2.786 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.605 15.125 3.394 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.999 15.656 2.130 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.787 16.329 2.739 1.00 0.00 C ATOM 384 CZ PHE A 55 -3.985 16.594 2.105 1.00 0.00 C ATOM 0 H PHE A 55 -1.578 12.988 2.309 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.891 10.812 3.796 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.338 12.593 4.642 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.655 12.999 4.911 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.607 13.725 2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -1.666 14.922 3.887 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -5.938 15.862 1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.993 17.061 2.723 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.129 17.533 1.591 1.00 0.00 H new ATOM 394 N ILE A 56 -4.911 10.516 2.364 1.00 0.00 N ATOM 395 CA ILE A 56 -5.975 10.201 1.419 1.00 0.00 C ATOM 396 C ILE A 56 -7.308 10.783 1.877 1.00 0.00 C ATOM 397 O ILE A 56 -8.210 10.050 2.282 1.00 0.00 O ATOM 398 CB ILE A 56 -6.129 8.680 1.232 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.790 8.054 0.835 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.191 8.380 0.185 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.620 6.632 1.322 1.00 0.00 C ATOM 0 H ILE A 56 -4.891 9.919 3.191 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.694 10.650 0.466 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.446 8.243 2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.698 8.071 -0.251 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.980 8.665 1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.288 7.301 0.064 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.146 8.797 0.505 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.901 8.827 -0.766 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.649 6.252 1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.680 6.610 2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.409 6.007 0.903 1.00 0.00 H new ATOM 413 N TRP A 57 -7.424 12.104 1.808 1.00 0.00 N ATOM 414 CA TRP A 57 -8.648 12.785 2.214 1.00 0.00 C ATOM 415 C TRP A 57 -8.839 14.077 1.427 1.00 0.00 C ATOM 416 O TRP A 57 -7.870 14.732 1.046 1.00 0.00 O ATOM 417 CB TRP A 57 -8.614 13.088 3.713 1.00 0.00 C ATOM 418 CG TRP A 57 -9.891 13.682 4.228 1.00 0.00 C ATOM 419 CD1 TRP A 57 -10.160 15.007 4.418 1.00 0.00 C ATOM 420 CD2 TRP A 57 -11.069 12.970 4.621 1.00 0.00 C ATOM 421 NE1 TRP A 57 -11.436 15.162 4.905 1.00 0.00 N ATOM 422 CE2 TRP A 57 -12.015 13.928 5.038 1.00 0.00 C ATOM 423 CE3 TRP A 57 -11.419 11.618 4.659 1.00 0.00 C ATOM 424 CZ2 TRP A 57 -13.284 13.573 5.487 1.00 0.00 C ATOM 425 CZ3 TRP A 57 -12.679 11.268 5.106 1.00 0.00 C ATOM 426 CH2 TRP A 57 -13.599 12.242 5.514 1.00 0.00 C ATOM 0 H TRP A 57 -6.686 12.725 1.475 1.00 0.00 H new ATOM 0 HA TRP A 57 -9.489 12.124 2.002 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -8.404 12.168 4.258 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -7.793 13.775 3.919 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.472 15.814 4.216 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -11.880 16.052 5.131 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.717 10.860 4.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -13.995 14.322 5.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -12.959 10.226 5.141 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -14.576 11.936 5.857 1.00 0.00 H new ATOM 437 N GLY A 58 -10.096 14.437 1.185 1.00 0.00 N ATOM 438 CA GLY A 58 -10.391 15.649 0.444 1.00 0.00 C ATOM 439 C GLY A 58 -11.566 15.482 -0.498 1.00 0.00 C ATOM 440 O GLY A 58 -12.524 14.773 -0.186 1.00 0.00 O ATOM 0 H GLY A 58 -10.915 13.911 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.603 16.457 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.511 15.945 -0.127 1.00 0.00 H new ATOM 444 N ILE A 59 -11.496 16.136 -1.653 1.00 0.00 N ATOM 445 CA ILE A 59 -12.563 16.056 -2.642 1.00 0.00 C ATOM 446 C ILE A 59 -12.972 14.608 -2.894 1.00 0.00 C ATOM 447 O ILE A 59 -14.112 14.222 -2.643 1.00 0.00 O ATOM 448 CB ILE A 59 -12.142 16.698 -3.977 1.00 0.00 C ATOM 449 CG1 ILE A 59 -11.782 18.170 -3.769 1.00 0.00 C ATOM 450 CG2 ILE A 59 -13.255 16.560 -5.005 1.00 0.00 C ATOM 451 CD1 ILE A 59 -10.906 18.739 -4.863 1.00 0.00 C ATOM 0 H ILE A 59 -10.711 16.727 -1.926 1.00 0.00 H new ATOM 0 HA ILE A 59 -13.412 16.605 -2.235 1.00 0.00 H new ATOM 0 HB ILE A 59 -11.261 16.177 -4.352 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -12.700 18.755 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -11.271 18.279 -2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -12.943 17.018 -5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -13.469 15.504 -5.171 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -14.152 17.059 -4.639 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -10.691 19.786 -4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -9.972 18.179 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -11.423 18.663 -5.820 1.00 0.00 H new ATOM 463 N GLY A 60 -12.031 13.811 -3.390 1.00 0.00 N ATOM 464 CA GLY A 60 -12.312 12.414 -3.666 1.00 0.00 C ATOM 465 C GLY A 60 -11.507 11.476 -2.788 1.00 0.00 C ATOM 466 O GLY A 60 -10.281 11.423 -2.883 1.00 0.00 O ATOM 0 H GLY A 60 -11.079 14.107 -3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -13.375 12.224 -3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -12.095 12.203 -4.713 1.00 0.00 H new ATOM 470 N LYS A 61 -12.198 10.735 -1.928 1.00 0.00 N ATOM 471 CA LYS A 61 -11.541 9.795 -1.028 1.00 0.00 C ATOM 472 C LYS A 61 -11.353 8.439 -1.700 1.00 0.00 C ATOM 473 O LYS A 61 -12.238 7.585 -1.652 1.00 0.00 O ATOM 474 CB LYS A 61 -12.358 9.631 0.256 1.00 0.00 C ATOM 475 CG LYS A 61 -12.237 10.808 1.208 1.00 0.00 C ATOM 476 CD LYS A 61 -13.060 11.995 0.734 1.00 0.00 C ATOM 477 CE LYS A 61 -13.487 12.877 1.898 1.00 0.00 C ATOM 478 NZ LYS A 61 -14.646 12.301 2.634 1.00 0.00 N ATOM 0 H LYS A 61 -13.213 10.768 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 61 -10.559 10.196 -0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -13.407 9.493 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -12.035 8.725 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -12.568 10.508 2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -11.191 11.101 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -12.477 12.583 0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -13.943 11.638 0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -12.649 13.005 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -13.749 13.868 1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -15.360 13.041 2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -15.064 11.530 2.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -14.325 11.929 3.551 1.00 0.00 H new ATOM 492 N GLN A 62 -10.196 8.248 -2.325 1.00 0.00 N ATOM 493 CA GLN A 62 -9.893 6.995 -3.006 1.00 0.00 C ATOM 494 C GLN A 62 -8.717 6.285 -2.343 1.00 0.00 C ATOM 495 O GLN A 62 -7.571 6.716 -2.464 1.00 0.00 O ATOM 496 CB GLN A 62 -9.582 7.254 -4.481 1.00 0.00 C ATOM 497 CG GLN A 62 -10.819 7.303 -5.364 1.00 0.00 C ATOM 498 CD GLN A 62 -11.858 8.284 -4.858 1.00 0.00 C ATOM 499 OE1 GLN A 62 -11.595 9.481 -4.744 1.00 0.00 O ATOM 500 NE2 GLN A 62 -13.048 7.780 -4.552 1.00 0.00 N ATOM 0 H GLN A 62 -9.453 8.945 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.769 6.351 -2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -9.045 8.198 -4.570 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.916 6.472 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -10.527 7.579 -6.377 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -11.261 6.308 -5.420 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -13.222 6.781 -4.662 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -13.788 8.392 -4.207 1.00 0.00 H new ATOM 509 N GLY A 63 -9.010 5.194 -1.642 1.00 0.00 N ATOM 510 CA GLY A 63 -7.966 4.442 -0.970 1.00 0.00 C ATOM 511 C GLY A 63 -8.199 2.946 -1.030 1.00 0.00 C ATOM 512 O GLY A 63 -9.256 2.458 -0.626 1.00 0.00 O ATOM 0 H GLY A 63 -9.951 4.818 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -7.004 4.675 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.910 4.756 0.072 1.00 0.00 H new ATOM 516 N LEU A 64 -7.213 2.214 -1.536 1.00 0.00 N ATOM 517 CA LEU A 64 -7.315 0.764 -1.649 1.00 0.00 C ATOM 518 C LEU A 64 -6.437 0.073 -0.610 1.00 0.00 C ATOM 519 O LEU A 64 -5.212 0.185 -0.647 1.00 0.00 O ATOM 520 CB LEU A 64 -6.915 0.312 -3.054 1.00 0.00 C ATOM 521 CG LEU A 64 -7.639 0.999 -4.212 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.906 0.753 -5.522 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.078 0.513 -4.305 1.00 0.00 C ATOM 0 H LEU A 64 -6.333 2.602 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.352 0.483 -1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.844 0.474 -3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.086 -0.762 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.650 2.072 -4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.436 1.250 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.894 1.151 -5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.862 -0.318 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.578 1.013 -5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.088 -0.564 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.600 0.742 -3.376 1.00 0.00 H new ATOM 535 N GLN A 65 -7.072 -0.642 0.313 1.00 0.00 N ATOM 536 CA GLN A 65 -6.347 -1.352 1.360 1.00 0.00 C ATOM 537 C GLN A 65 -6.200 -2.831 1.014 1.00 0.00 C ATOM 538 O GLN A 65 -7.097 -3.433 0.424 1.00 0.00 O ATOM 539 CB GLN A 65 -7.067 -1.200 2.701 1.00 0.00 C ATOM 540 CG GLN A 65 -6.489 -2.071 3.804 1.00 0.00 C ATOM 541 CD GLN A 65 -6.827 -1.558 5.190 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.932 -1.769 5.691 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.874 -0.880 5.819 1.00 0.00 N ATOM 0 H GLN A 65 -8.086 -0.745 0.357 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.352 -0.915 1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.021 -0.156 3.012 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.120 -1.447 2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.867 -3.088 3.695 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.406 -2.120 3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.973 -0.728 5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.043 -0.511 6.755 1.00 0.00 H new ATOM 552 N CYS A 66 -5.062 -3.409 1.384 1.00 0.00 N ATOM 553 CA CYS A 66 -4.796 -4.817 1.112 1.00 0.00 C ATOM 554 C CYS A 66 -5.398 -5.703 2.198 1.00 0.00 C ATOM 555 O CYS A 66 -5.271 -5.417 3.388 1.00 0.00 O ATOM 556 CB CYS A 66 -3.289 -5.063 1.015 1.00 0.00 C ATOM 557 SG CYS A 66 -2.831 -6.819 0.860 1.00 0.00 S ATOM 0 H CYS A 66 -4.309 -2.924 1.873 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.261 -5.072 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.897 -4.519 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.806 -4.649 1.901 1.00 0.00 H new ATOM 562 N GLN A 67 -6.054 -6.781 1.779 1.00 0.00 N ATOM 563 CA GLN A 67 -6.676 -7.709 2.716 1.00 0.00 C ATOM 564 C GLN A 67 -5.666 -8.739 3.213 1.00 0.00 C ATOM 565 O GLN A 67 -6.028 -9.867 3.547 1.00 0.00 O ATOM 566 CB GLN A 67 -7.860 -8.416 2.055 1.00 0.00 C ATOM 567 CG GLN A 67 -8.887 -7.462 1.465 1.00 0.00 C ATOM 568 CD GLN A 67 -9.518 -6.565 2.511 1.00 0.00 C ATOM 569 OE1 GLN A 67 -9.389 -5.341 2.455 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.205 -7.169 3.474 1.00 0.00 N ATOM 0 H GLN A 67 -6.168 -7.033 0.797 1.00 0.00 H new ATOM 0 HA GLN A 67 -7.035 -7.137 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.488 -9.069 1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.349 -9.053 2.792 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.409 -6.846 0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.667 -8.037 0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.286 -8.186 3.482 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.651 -6.616 4.206 1.00 0.00 H new ATOM 579 N VAL A 68 -4.398 -8.343 3.258 1.00 0.00 N ATOM 580 CA VAL A 68 -3.336 -9.231 3.715 1.00 0.00 C ATOM 581 C VAL A 68 -2.403 -8.518 4.688 1.00 0.00 C ATOM 582 O VAL A 68 -2.250 -8.934 5.836 1.00 0.00 O ATOM 583 CB VAL A 68 -2.511 -9.773 2.533 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.500 -10.803 3.015 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.426 -10.368 1.474 1.00 0.00 C ATOM 0 H VAL A 68 -4.081 -7.413 2.984 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.818 -10.065 4.225 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.964 -8.944 2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.926 -11.175 2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.825 -10.341 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -2.024 -11.632 3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.826 -10.746 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.002 -11.185 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.107 -9.599 1.108 1.00 0.00 H new ATOM 595 N CYS A 69 -1.782 -7.440 4.220 1.00 0.00 N ATOM 596 CA CYS A 69 -0.864 -6.667 5.047 1.00 0.00 C ATOM 597 C CYS A 69 -1.443 -5.291 5.362 1.00 0.00 C ATOM 598 O CYS A 69 -0.705 -4.340 5.619 1.00 0.00 O ATOM 599 CB CYS A 69 0.486 -6.516 4.343 1.00 0.00 C ATOM 600 SG CYS A 69 0.382 -5.756 2.691 1.00 0.00 S ATOM 0 H CYS A 69 -1.898 -7.082 3.272 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.719 -7.204 5.984 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.144 -5.912 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.947 -7.499 4.251 1.00 0.00 H new ATOM 605 N SER A 70 -2.768 -5.193 5.340 1.00 0.00 N ATOM 606 CA SER A 70 -3.446 -3.933 5.620 1.00 0.00 C ATOM 607 C SER A 70 -2.701 -2.762 4.985 1.00 0.00 C ATOM 608 O SER A 70 -2.697 -1.652 5.517 1.00 0.00 O ATOM 609 CB SER A 70 -3.566 -3.717 7.130 1.00 0.00 C ATOM 610 OG SER A 70 -2.301 -3.443 7.707 1.00 0.00 O ATOM 0 H SER A 70 -3.394 -5.971 5.131 1.00 0.00 H new ATOM 0 HA SER A 70 -4.445 -3.983 5.187 1.00 0.00 H new ATOM 0 HB2 SER A 70 -4.247 -2.890 7.329 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.997 -4.604 7.595 1.00 0.00 H new ATOM 0 HG SER A 70 -1.596 -3.619 7.049 1.00 0.00 H new ATOM 616 N PHE A 71 -2.072 -3.019 3.843 1.00 0.00 N ATOM 617 CA PHE A 71 -1.322 -1.989 3.134 1.00 0.00 C ATOM 618 C PHE A 71 -2.243 -1.164 2.240 1.00 0.00 C ATOM 619 O PHE A 71 -2.746 -1.653 1.228 1.00 0.00 O ATOM 620 CB PHE A 71 -0.211 -2.623 2.295 1.00 0.00 C ATOM 621 CG PHE A 71 0.611 -1.622 1.535 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.588 -0.877 2.177 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.409 -1.426 0.179 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.345 0.045 1.480 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.163 -0.505 -0.524 1.00 0.00 C ATOM 626 CZ PHE A 71 2.134 0.231 0.128 1.00 0.00 C ATOM 0 H PHE A 71 -2.067 -3.932 3.389 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.874 -1.326 3.875 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.444 -3.198 2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.655 -3.327 1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.759 -1.019 3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.347 -2.000 -0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.102 0.620 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 71 0.994 -0.361 -1.581 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.726 0.950 -0.418 1.00 0.00 H new ATOM 636 N VAL A 72 -2.460 0.091 2.621 1.00 0.00 N ATOM 637 CA VAL A 72 -3.320 0.985 1.854 1.00 0.00 C ATOM 638 C VAL A 72 -2.499 2.030 1.107 1.00 0.00 C ATOM 639 O VAL A 72 -1.514 2.551 1.629 1.00 0.00 O ATOM 640 CB VAL A 72 -4.337 1.701 2.762 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.621 2.544 3.805 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.283 2.555 1.932 1.00 0.00 C ATOM 0 H VAL A 72 -2.052 0.512 3.456 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.858 0.367 1.135 1.00 0.00 H new ATOM 0 HB VAL A 72 -4.927 0.947 3.283 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.356 3.042 4.437 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -2.989 1.903 4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.004 3.292 3.307 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -5.995 3.054 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.711 3.303 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.822 1.921 1.228 1.00 0.00 H new ATOM 652 N VAL A 73 -2.911 2.332 -0.120 1.00 0.00 N ATOM 653 CA VAL A 73 -2.215 3.316 -0.940 1.00 0.00 C ATOM 654 C VAL A 73 -3.131 3.876 -2.022 1.00 0.00 C ATOM 655 O VAL A 73 -4.055 3.202 -2.479 1.00 0.00 O ATOM 656 CB VAL A 73 -0.965 2.710 -1.605 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.015 2.218 -0.551 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.357 1.581 -2.547 1.00 0.00 C ATOM 0 H VAL A 73 -3.724 1.909 -0.568 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.908 4.122 -0.274 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.473 3.487 -2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.892 1.793 -1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.320 3.053 0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.464 1.455 0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.462 1.164 -3.008 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.872 0.801 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -2.018 1.967 -3.323 1.00 0.00 H new ATOM 668 N HIS A 74 -2.869 5.114 -2.430 1.00 0.00 N ATOM 669 CA HIS A 74 -3.670 5.766 -3.460 1.00 0.00 C ATOM 670 C HIS A 74 -3.967 4.804 -4.606 1.00 0.00 C ATOM 671 O HIS A 74 -3.375 3.728 -4.696 1.00 0.00 O ATOM 672 CB HIS A 74 -2.945 7.003 -3.992 1.00 0.00 C ATOM 673 CG HIS A 74 -2.887 8.132 -3.009 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.708 8.734 -2.624 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.871 8.769 -2.333 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.969 9.692 -1.753 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.275 9.734 -1.559 1.00 0.00 N ATOM 0 H HIS A 74 -2.108 5.686 -2.063 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.615 6.073 -3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.929 6.725 -4.274 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.445 7.346 -4.898 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.929 8.558 -2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -1.239 10.332 -1.280 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.762 10.378 -0.936 1.00 0.00 H new ATOM 685 N ARG A 75 -4.888 5.198 -5.479 1.00 0.00 N ATOM 686 CA ARG A 75 -5.266 4.370 -6.618 1.00 0.00 C ATOM 687 C ARG A 75 -4.115 4.257 -7.613 1.00 0.00 C ATOM 688 O ARG A 75 -3.775 3.162 -8.062 1.00 0.00 O ATOM 689 CB ARG A 75 -6.499 4.952 -7.312 1.00 0.00 C ATOM 690 CG ARG A 75 -7.811 4.376 -6.806 1.00 0.00 C ATOM 691 CD ARG A 75 -8.251 3.179 -7.636 1.00 0.00 C ATOM 692 NE ARG A 75 -9.686 2.931 -7.520 1.00 0.00 N ATOM 693 CZ ARG A 75 -10.397 2.291 -8.441 1.00 0.00 C ATOM 694 NH1 ARG A 75 -9.810 1.836 -9.540 1.00 0.00 N ATOM 695 NH2 ARG A 75 -11.699 2.104 -8.265 1.00 0.00 N ATOM 0 H ARG A 75 -5.387 6.086 -5.419 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.503 3.373 -6.248 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.508 6.033 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.422 4.771 -8.384 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.700 4.077 -5.764 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.583 5.145 -6.836 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.996 3.349 -8.682 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.703 2.293 -7.314 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.168 3.268 -6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.810 1.977 -9.680 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.359 1.345 -10.245 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -12.155 2.452 -7.421 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -12.244 1.612 -8.973 1.00 0.00 H new ATOM 709 N ARG A 76 -3.520 5.396 -7.954 1.00 0.00 N ATOM 710 CA ARG A 76 -2.408 5.424 -8.897 1.00 0.00 C ATOM 711 C ARG A 76 -1.154 4.814 -8.278 1.00 0.00 C ATOM 712 O ARG A 76 -0.423 4.072 -8.935 1.00 0.00 O ATOM 713 CB ARG A 76 -2.124 6.861 -9.339 1.00 0.00 C ATOM 714 CG ARG A 76 -1.840 7.809 -8.185 1.00 0.00 C ATOM 715 CD ARG A 76 -1.264 9.128 -8.676 1.00 0.00 C ATOM 716 NE ARG A 76 -2.309 10.103 -8.977 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.322 10.850 -10.075 1.00 0.00 C ATOM 718 NH1 ARG A 76 -1.352 10.734 -10.972 1.00 0.00 N ATOM 719 NH2 ARG A 76 -3.307 11.716 -10.279 1.00 0.00 N ATOM 0 H ARG A 76 -3.789 6.311 -7.592 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.687 4.831 -9.768 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.270 6.862 -10.017 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -2.979 7.234 -9.903 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.760 7.996 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.141 7.341 -7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.595 9.536 -7.918 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.664 8.952 -9.569 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.070 10.216 -8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -0.593 10.070 -10.820 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -1.365 11.309 -11.814 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -4.055 11.808 -9.592 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -3.316 12.289 -11.123 1.00 0.00 H new ATOM 733 N CYS A 77 -0.911 5.132 -7.011 1.00 0.00 N ATOM 734 CA CYS A 77 0.254 4.616 -6.303 1.00 0.00 C ATOM 735 C CYS A 77 0.315 3.094 -6.391 1.00 0.00 C ATOM 736 O CYS A 77 1.394 2.502 -6.360 1.00 0.00 O ATOM 737 CB CYS A 77 0.221 5.052 -4.837 1.00 0.00 C ATOM 738 SG CYS A 77 0.757 6.771 -4.560 1.00 0.00 S ATOM 0 H CYS A 77 -1.506 5.745 -6.453 1.00 0.00 H new ATOM 0 HA CYS A 77 1.146 5.026 -6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.794 4.933 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.859 4.386 -4.256 1.00 0.00 H new ATOM 743 N HIS A 78 -0.852 2.466 -6.500 1.00 0.00 N ATOM 744 CA HIS A 78 -0.932 1.013 -6.594 1.00 0.00 C ATOM 745 C HIS A 78 0.173 0.464 -7.492 1.00 0.00 C ATOM 746 O HIS A 78 1.088 -0.212 -7.022 1.00 0.00 O ATOM 747 CB HIS A 78 -2.300 0.590 -7.131 1.00 0.00 C ATOM 748 CG HIS A 78 -2.300 -0.766 -7.767 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.028 -1.987 -7.248 1.00 0.00 N flip ATOM 750 CD2 HIS A 78 -2.606 -0.975 -9.095 1.00 0.00 C flip ATOM 751 CE1 HIS A 78 -2.174 -2.902 -8.262 1.00 0.00 C flip ATOM 752 NE2 HIS A 78 -2.523 -2.266 -9.366 1.00 0.00 N flip ATOM 0 H HIS A 78 -1.754 2.941 -6.525 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.800 0.601 -5.593 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.021 0.599 -6.313 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.638 1.325 -7.862 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -1.764 -2.189 -6.284 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -2.872 -0.204 -9.803 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -2.027 -3.968 -8.171 1.00 0.00 H new ATOM 760 N GLU A 79 0.079 0.759 -8.784 1.00 0.00 N ATOM 761 CA GLU A 79 1.071 0.294 -9.747 1.00 0.00 C ATOM 762 C GLU A 79 2.485 0.598 -9.262 1.00 0.00 C ATOM 763 O GLU A 79 3.386 -0.233 -9.382 1.00 0.00 O ATOM 764 CB GLU A 79 0.836 0.947 -11.111 1.00 0.00 C ATOM 765 CG GLU A 79 1.192 2.424 -11.147 1.00 0.00 C ATOM 766 CD GLU A 79 0.466 3.171 -12.249 1.00 0.00 C ATOM 767 OE1 GLU A 79 0.937 3.130 -13.405 1.00 0.00 O ATOM 768 OE2 GLU A 79 -0.574 3.798 -11.955 1.00 0.00 O ATOM 0 H GLU A 79 -0.673 1.317 -9.188 1.00 0.00 H new ATOM 0 HA GLU A 79 0.964 -0.786 -9.846 1.00 0.00 H new ATOM 0 HB2 GLU A 79 1.425 0.421 -11.863 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.212 0.827 -11.386 1.00 0.00 H new ATOM 0 HG2 GLU A 79 0.949 2.876 -10.185 1.00 0.00 H new ATOM 0 HG3 GLU A 79 2.268 2.532 -11.287 1.00 0.00 H new ATOM 775 N PHE A 80 2.672 1.794 -8.714 1.00 0.00 N ATOM 776 CA PHE A 80 3.976 2.209 -8.212 1.00 0.00 C ATOM 777 C PHE A 80 4.467 1.260 -7.122 1.00 0.00 C ATOM 778 O PHE A 80 5.656 0.950 -7.043 1.00 0.00 O ATOM 779 CB PHE A 80 3.905 3.637 -7.667 1.00 0.00 C ATOM 780 CG PHE A 80 3.855 4.687 -8.740 1.00 0.00 C ATOM 781 CD1 PHE A 80 5.018 5.131 -9.348 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.644 5.229 -9.140 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.974 6.097 -10.336 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.595 6.195 -10.128 1.00 0.00 C ATOM 785 CZ PHE A 80 3.761 6.630 -10.726 1.00 0.00 C ATOM 0 H PHE A 80 1.937 2.493 -8.606 1.00 0.00 H new ATOM 0 HA PHE A 80 4.683 2.178 -9.041 1.00 0.00 H new ATOM 0 HB2 PHE A 80 3.022 3.733 -7.035 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.772 3.819 -7.032 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.969 4.718 -9.047 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.729 4.893 -8.675 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.888 6.435 -10.803 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.645 6.609 -10.432 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.725 7.385 -11.497 1.00 0.00 H new ATOM 795 N VAL A 81 3.542 0.804 -6.283 1.00 0.00 N ATOM 796 CA VAL A 81 3.879 -0.110 -5.198 1.00 0.00 C ATOM 797 C VAL A 81 4.943 -1.112 -5.633 1.00 0.00 C ATOM 798 O VAL A 81 4.726 -1.906 -6.549 1.00 0.00 O ATOM 799 CB VAL A 81 2.638 -0.877 -4.704 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.028 -1.901 -3.650 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.596 0.090 -4.161 1.00 0.00 C ATOM 0 H VAL A 81 2.554 1.052 -6.334 1.00 0.00 H new ATOM 0 HA VAL A 81 4.269 0.498 -4.382 1.00 0.00 H new ATOM 0 HB VAL A 81 2.201 -1.410 -5.549 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.138 -2.433 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.736 -2.612 -4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.490 -1.394 -2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.726 -0.469 -3.816 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.020 0.652 -3.328 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.295 0.781 -4.949 1.00 0.00 H new ATOM 811 N THR A 82 6.094 -1.070 -4.970 1.00 0.00 N ATOM 812 CA THR A 82 7.192 -1.974 -5.288 1.00 0.00 C ATOM 813 C THR A 82 7.260 -3.128 -4.295 1.00 0.00 C ATOM 814 O THR A 82 7.383 -4.289 -4.684 1.00 0.00 O ATOM 815 CB THR A 82 8.544 -1.235 -5.293 1.00 0.00 C ATOM 816 OG1 THR A 82 8.762 -0.605 -4.026 1.00 0.00 O ATOM 817 CG2 THR A 82 8.586 -0.191 -6.398 1.00 0.00 C ATOM 0 H THR A 82 6.290 -0.419 -4.209 1.00 0.00 H new ATOM 0 HA THR A 82 6.998 -2.368 -6.285 1.00 0.00 H new ATOM 0 HB THR A 82 9.332 -1.966 -5.476 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.624 -0.139 -4.036 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.550 0.318 -6.382 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.449 -0.678 -7.364 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.789 0.536 -6.242 1.00 0.00 H new ATOM 825 N PHE A 83 7.179 -2.801 -3.009 1.00 0.00 N ATOM 826 CA PHE A 83 7.232 -3.812 -1.959 1.00 0.00 C ATOM 827 C PHE A 83 6.383 -5.025 -2.328 1.00 0.00 C ATOM 828 O PHE A 83 5.405 -4.909 -3.065 1.00 0.00 O ATOM 829 CB PHE A 83 6.750 -3.223 -0.631 1.00 0.00 C ATOM 830 CG PHE A 83 6.442 -4.263 0.408 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.459 -4.857 1.137 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.133 -4.645 0.657 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.179 -5.814 2.094 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.847 -5.601 1.613 1.00 0.00 C ATOM 835 CZ PHE A 83 5.870 -6.187 2.332 1.00 0.00 C ATOM 0 H PHE A 83 7.077 -1.845 -2.669 1.00 0.00 H new ATOM 0 HA PHE A 83 8.268 -4.135 -1.852 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.513 -2.548 -0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.857 -2.624 -0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.484 -4.569 0.955 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.328 -4.191 0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.982 -6.269 2.655 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.823 -5.890 1.798 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.647 -6.935 3.079 1.00 0.00 H new ATOM 845 N GLU A 84 6.766 -6.188 -1.810 1.00 0.00 N ATOM 846 CA GLU A 84 6.041 -7.422 -2.087 1.00 0.00 C ATOM 847 C GLU A 84 5.192 -7.835 -0.888 1.00 0.00 C ATOM 848 O GLU A 84 5.666 -7.846 0.249 1.00 0.00 O ATOM 849 CB GLU A 84 7.018 -8.544 -2.444 1.00 0.00 C ATOM 850 CG GLU A 84 7.468 -8.521 -3.895 1.00 0.00 C ATOM 851 CD GLU A 84 6.304 -8.562 -4.867 1.00 0.00 C ATOM 852 OE1 GLU A 84 5.759 -7.485 -5.186 1.00 0.00 O ATOM 853 OE2 GLU A 84 5.939 -9.672 -5.308 1.00 0.00 O ATOM 0 H GLU A 84 7.573 -6.301 -1.197 1.00 0.00 H new ATOM 0 HA GLU A 84 5.379 -7.242 -2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.894 -8.470 -1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.548 -9.504 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 84 8.056 -7.621 -4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 84 8.123 -9.372 -4.082 1.00 0.00 H new ATOM 860 N CYS A 85 3.934 -8.172 -1.150 1.00 0.00 N ATOM 861 CA CYS A 85 3.016 -8.584 -0.094 1.00 0.00 C ATOM 862 C CYS A 85 3.591 -9.753 0.700 1.00 0.00 C ATOM 863 O CYS A 85 4.096 -10.727 0.141 1.00 0.00 O ATOM 864 CB CYS A 85 1.663 -8.975 -0.690 1.00 0.00 C ATOM 865 SG CYS A 85 0.313 -9.070 0.530 1.00 0.00 S ATOM 0 H CYS A 85 3.526 -8.168 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 85 2.877 -7.741 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.394 -8.251 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.761 -9.942 -1.184 1.00 0.00 H new ATOM 870 N PRO A 86 3.514 -9.656 2.036 1.00 0.00 N ATOM 871 CA PRO A 86 4.020 -10.696 2.936 1.00 0.00 C ATOM 872 C PRO A 86 3.181 -11.968 2.882 1.00 0.00 C ATOM 873 O PRO A 86 3.715 -13.076 2.889 1.00 0.00 O ATOM 874 CB PRO A 86 3.920 -10.048 4.319 1.00 0.00 C ATOM 875 CG PRO A 86 2.841 -9.030 4.183 1.00 0.00 C ATOM 876 CD PRO A 86 2.926 -8.523 2.770 1.00 0.00 C ATOM 0 HA PRO A 86 5.029 -11.010 2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.675 -10.784 5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 86 4.864 -9.588 4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 86 1.863 -9.469 4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 86 2.978 -8.218 4.898 1.00 0.00 H new ATOM 0 HD2 PRO A 86 1.944 -8.257 2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.549 -7.632 2.700 1.00 0.00 H new ATOM 884 N GLY A 87 1.863 -11.801 2.827 1.00 0.00 N ATOM 885 CA GLY A 87 0.972 -12.945 2.772 1.00 0.00 C ATOM 886 C GLY A 87 0.756 -13.444 1.357 1.00 0.00 C ATOM 887 O GLY A 87 1.269 -14.496 0.978 1.00 0.00 O ATOM 0 H GLY A 87 1.397 -10.894 2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.383 -13.751 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.011 -12.674 3.209 1.00 0.00 H new ATOM 891 N ALA A 88 -0.008 -12.688 0.575 1.00 0.00 N ATOM 892 CA ALA A 88 -0.291 -13.059 -0.805 1.00 0.00 C ATOM 893 C ALA A 88 0.943 -13.649 -1.479 1.00 0.00 C ATOM 894 O ALA A 88 2.066 -13.212 -1.232 1.00 0.00 O ATOM 895 CB ALA A 88 -0.794 -11.853 -1.584 1.00 0.00 C ATOM 0 H ALA A 88 -0.442 -11.815 0.874 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.069 -13.823 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.001 -12.145 -2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.707 -11.477 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.034 -11.071 -1.575 1.00 0.00 H new ATOM 901 N GLY A 89 0.727 -14.647 -2.332 1.00 0.00 N ATOM 902 CA GLY A 89 1.831 -15.281 -3.027 1.00 0.00 C ATOM 903 C GLY A 89 1.903 -16.772 -2.764 1.00 0.00 C ATOM 904 O GLY A 89 1.037 -17.530 -3.201 1.00 0.00 O ATOM 0 H GLY A 89 -0.193 -15.027 -2.553 1.00 0.00 H new ATOM 0 HA2 GLY A 89 1.728 -15.109 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 89 2.767 -14.815 -2.717 1.00 0.00 H new ATOM 908 N LYS A 90 2.939 -17.195 -2.048 1.00 0.00 N ATOM 909 CA LYS A 90 3.122 -18.606 -1.727 1.00 0.00 C ATOM 910 C LYS A 90 3.095 -18.828 -0.218 1.00 0.00 C ATOM 911 O LYS A 90 3.796 -18.150 0.532 1.00 0.00 O ATOM 912 CB LYS A 90 4.445 -19.114 -2.304 1.00 0.00 C ATOM 913 CG LYS A 90 5.652 -18.304 -1.863 1.00 0.00 C ATOM 914 CD LYS A 90 5.914 -17.138 -2.801 1.00 0.00 C ATOM 915 CE LYS A 90 6.562 -15.971 -2.071 1.00 0.00 C ATOM 916 NZ LYS A 90 8.043 -16.108 -2.010 1.00 0.00 N ATOM 0 H LYS A 90 3.665 -16.581 -1.679 1.00 0.00 H new ATOM 0 HA LYS A 90 2.300 -19.164 -2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 90 4.587 -20.153 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 90 4.386 -19.100 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 90 5.490 -17.930 -0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 90 6.531 -18.948 -1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 90 6.561 -17.463 -3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 90 4.975 -16.812 -3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 90 6.304 -15.039 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 90 6.161 -15.908 -1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 8.446 -15.293 -1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 8.290 -16.984 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 8.429 -16.142 -2.975 1.00 0.00 H new ATOM 930 N GLY A 91 2.281 -19.784 0.221 1.00 0.00 N ATOM 931 CA GLY A 91 2.179 -20.079 1.638 1.00 0.00 C ATOM 932 C GLY A 91 0.742 -20.156 2.112 1.00 0.00 C ATOM 933 O GLY A 91 0.203 -19.209 2.687 1.00 0.00 O ATOM 0 H GLY A 91 1.691 -20.359 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 91 2.678 -21.026 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 91 2.705 -19.310 2.205 1.00 0.00 H new ATOM 937 N PRO A 92 0.095 -21.306 1.870 1.00 0.00 N ATOM 938 CA PRO A 92 -1.298 -21.530 2.267 1.00 0.00 C ATOM 939 C PRO A 92 -1.458 -21.645 3.779 1.00 0.00 C ATOM 940 O PRO A 92 -2.536 -21.396 4.318 1.00 0.00 O ATOM 941 CB PRO A 92 -1.651 -22.857 1.590 1.00 0.00 C ATOM 942 CG PRO A 92 -0.346 -23.556 1.423 1.00 0.00 C ATOM 943 CD PRO A 92 0.675 -22.476 1.190 1.00 0.00 C ATOM 0 HA PRO A 92 -1.943 -20.702 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -2.338 -23.442 2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -2.138 -22.694 0.629 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -0.100 -24.141 2.309 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -0.379 -24.249 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 92 1.645 -22.744 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 92 0.826 -22.289 0.127 1.00 0.00 H new ATOM 951 N GLN A 93 -0.379 -22.022 4.457 1.00 0.00 N ATOM 952 CA GLN A 93 -0.401 -22.170 5.908 1.00 0.00 C ATOM 953 C GLN A 93 0.847 -21.560 6.536 1.00 0.00 C ATOM 954 O GLN A 93 1.920 -21.551 5.931 1.00 0.00 O ATOM 955 CB GLN A 93 -0.510 -23.647 6.290 1.00 0.00 C ATOM 956 CG GLN A 93 0.650 -24.492 5.788 1.00 0.00 C ATOM 957 CD GLN A 93 0.539 -25.944 6.208 1.00 0.00 C ATOM 958 OE1 GLN A 93 1.384 -26.456 6.943 1.00 0.00 O ATOM 959 NE2 GLN A 93 -0.507 -26.617 5.742 1.00 0.00 N ATOM 0 H GLN A 93 0.521 -22.231 4.025 1.00 0.00 H new ATOM 0 HA GLN A 93 -1.273 -21.639 6.289 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.566 -23.730 7.375 1.00 0.00 H new ATOM 0 HB3 GLN A 93 -1.441 -24.049 5.891 1.00 0.00 H new ATOM 0 HG2 GLN A 93 0.692 -24.435 4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 93 1.585 -24.079 6.166 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -1.183 -26.153 5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -0.634 -27.598 5.991 1.00 0.00 H new ATOM 968 N THR A 94 0.701 -21.050 7.756 1.00 0.00 N ATOM 969 CA THR A 94 1.816 -20.437 8.466 1.00 0.00 C ATOM 970 C THR A 94 1.668 -20.606 9.974 1.00 0.00 C ATOM 971 O THR A 94 0.626 -21.049 10.458 1.00 0.00 O ATOM 972 CB THR A 94 1.934 -18.936 8.138 1.00 0.00 C ATOM 973 OG1 THR A 94 0.661 -18.300 8.292 1.00 0.00 O ATOM 974 CG2 THR A 94 2.441 -18.730 6.719 1.00 0.00 C ATOM 0 H THR A 94 -0.179 -21.050 8.272 1.00 0.00 H new ATOM 0 HA THR A 94 2.720 -20.946 8.133 1.00 0.00 H new ATOM 0 HB THR A 94 2.649 -18.491 8.830 1.00 0.00 H new ATOM 0 HG1 THR A 94 0.745 -17.346 8.083 1.00 0.00 H new ATOM 0 HG21 THR A 94 2.516 -17.663 6.511 1.00 0.00 H new ATOM 0 HG22 THR A 94 3.423 -19.190 6.613 1.00 0.00 H new ATOM 0 HG23 THR A 94 1.747 -19.189 6.015 1.00 0.00 H new ATOM 982 N ASP A 95 2.714 -20.249 10.710 1.00 0.00 N ATOM 983 CA ASP A 95 2.699 -20.360 12.164 1.00 0.00 C ATOM 984 C ASP A 95 1.913 -19.211 12.788 1.00 0.00 C ATOM 985 O ASP A 95 2.050 -18.058 12.380 1.00 0.00 O ATOM 986 CB ASP A 95 4.127 -20.373 12.711 1.00 0.00 C ATOM 987 CG ASP A 95 4.169 -20.530 14.218 1.00 0.00 C ATOM 988 OD1 ASP A 95 3.955 -19.523 14.926 1.00 0.00 O ATOM 989 OD2 ASP A 95 4.414 -21.660 14.690 1.00 0.00 O ATOM 0 H ASP A 95 3.583 -19.880 10.324 1.00 0.00 H new ATOM 0 HA ASP A 95 2.209 -21.298 12.427 1.00 0.00 H new ATOM 0 HB2 ASP A 95 4.683 -21.189 12.248 1.00 0.00 H new ATOM 0 HB3 ASP A 95 4.628 -19.447 12.431 1.00 0.00 H new ATOM 994 N ASP A 96 1.088 -19.534 13.778 1.00 0.00 N ATOM 995 CA ASP A 96 0.280 -18.530 14.459 1.00 0.00 C ATOM 996 C ASP A 96 0.489 -18.596 15.969 1.00 0.00 C ATOM 997 O ASP A 96 0.617 -19.670 16.556 1.00 0.00 O ATOM 998 CB ASP A 96 -1.200 -18.725 14.128 1.00 0.00 C ATOM 999 CG ASP A 96 -1.668 -20.144 14.384 1.00 0.00 C ATOM 1000 OD1 ASP A 96 -2.077 -20.437 15.527 1.00 0.00 O ATOM 1001 OD2 ASP A 96 -1.625 -20.963 13.441 1.00 0.00 O ATOM 0 H ASP A 96 0.961 -20.484 14.127 1.00 0.00 H new ATOM 0 HA ASP A 96 0.596 -17.547 14.109 1.00 0.00 H new ATOM 0 HB2 ASP A 96 -1.797 -18.035 14.725 1.00 0.00 H new ATOM 0 HB3 ASP A 96 -1.372 -18.472 13.082 1.00 0.00 H new ATOM 1006 N PRO A 97 0.526 -17.420 16.614 1.00 0.00 N ATOM 1007 CA PRO A 97 0.720 -17.318 18.063 1.00 0.00 C ATOM 1008 C PRO A 97 -0.487 -17.820 18.846 1.00 0.00 C ATOM 1009 O PRO A 97 -0.576 -17.629 20.059 1.00 0.00 O ATOM 1010 CB PRO A 97 0.917 -15.817 18.289 1.00 0.00 C ATOM 1011 CG PRO A 97 0.220 -15.166 17.145 1.00 0.00 C ATOM 1012 CD PRO A 97 0.381 -16.100 15.977 1.00 0.00 C ATOM 0 HA PRO A 97 1.555 -17.928 18.406 1.00 0.00 H new ATOM 0 HB2 PRO A 97 0.493 -15.501 19.242 1.00 0.00 H new ATOM 0 HB3 PRO A 97 1.975 -15.555 18.309 1.00 0.00 H new ATOM 0 HG2 PRO A 97 -0.834 -15.003 17.372 1.00 0.00 H new ATOM 0 HG3 PRO A 97 0.654 -14.190 16.927 1.00 0.00 H new ATOM 0 HD2 PRO A 97 -0.483 -16.067 15.314 1.00 0.00 H new ATOM 0 HD3 PRO A 97 1.254 -15.846 15.376 1.00 0.00 H new ATOM 1020 N ARG A 98 -1.415 -18.464 18.146 1.00 0.00 N ATOM 1021 CA ARG A 98 -2.618 -18.994 18.777 1.00 0.00 C ATOM 1022 C ARG A 98 -2.282 -20.175 19.683 1.00 0.00 C ATOM 1023 O ARG A 98 -2.268 -21.323 19.242 1.00 0.00 O ATOM 1024 CB ARG A 98 -3.630 -19.425 17.713 1.00 0.00 C ATOM 1025 CG ARG A 98 -5.055 -19.526 18.233 1.00 0.00 C ATOM 1026 CD ARG A 98 -6.061 -19.579 17.094 1.00 0.00 C ATOM 1027 NE ARG A 98 -7.341 -18.981 17.466 1.00 0.00 N ATOM 1028 CZ ARG A 98 -8.171 -19.516 18.354 1.00 0.00 C ATOM 1029 NH1 ARG A 98 -7.857 -20.654 18.959 1.00 0.00 N ATOM 1030 NH2 ARG A 98 -9.317 -18.912 18.640 1.00 0.00 N ATOM 0 H ARG A 98 -1.357 -18.631 17.142 1.00 0.00 H new ATOM 0 HA ARG A 98 -3.056 -18.204 19.387 1.00 0.00 H new ATOM 0 HB2 ARG A 98 -3.603 -18.713 16.888 1.00 0.00 H new ATOM 0 HB3 ARG A 98 -3.330 -20.392 17.309 1.00 0.00 H new ATOM 0 HG2 ARG A 98 -5.156 -20.418 18.851 1.00 0.00 H new ATOM 0 HG3 ARG A 98 -5.272 -18.670 18.872 1.00 0.00 H new ATOM 0 HD2 ARG A 98 -5.655 -19.057 16.227 1.00 0.00 H new ATOM 0 HD3 ARG A 98 -6.218 -20.616 16.797 1.00 0.00 H new ATOM 0 HE ARG A 98 -7.612 -18.105 17.019 1.00 0.00 H new ATOM 0 HH11 ARG A 98 -6.976 -21.120 18.743 1.00 0.00 H new ATOM 0 HH12 ARG A 98 -8.496 -21.063 19.641 1.00 0.00 H new ATOM 0 HH21 ARG A 98 -9.561 -18.036 18.178 1.00 0.00 H new ATOM 0 HH22 ARG A 98 -9.954 -19.323 19.322 1.00 0.00 H new ATOM 1044 N ASN A 99 -2.012 -19.883 20.951 1.00 0.00 N ATOM 1045 CA ASN A 99 -1.675 -20.920 21.919 1.00 0.00 C ATOM 1046 C ASN A 99 -2.936 -21.549 22.503 1.00 0.00 C ATOM 1047 O ASN A 99 -4.051 -21.109 22.222 1.00 0.00 O ATOM 1048 CB ASN A 99 -0.814 -20.338 23.042 1.00 0.00 C ATOM 1049 CG ASN A 99 -1.450 -19.123 23.688 1.00 0.00 C ATOM 1050 OD1 ASN A 99 -2.663 -19.081 23.898 1.00 0.00 O ATOM 1051 ND2 ASN A 99 -0.633 -18.125 24.005 1.00 0.00 N ATOM 0 H ASN A 99 -2.020 -18.937 21.332 1.00 0.00 H new ATOM 0 HA ASN A 99 -1.110 -21.695 21.402 1.00 0.00 H new ATOM 0 HB2 ASN A 99 -0.645 -21.103 23.800 1.00 0.00 H new ATOM 0 HB3 ASN A 99 0.163 -20.064 22.643 1.00 0.00 H new ATOM 0 HD21 ASN A 99 -1.004 -17.281 24.441 1.00 0.00 H new ATOM 0 HD22 ASN A 99 0.366 -18.203 23.813 1.00 0.00 H new ATOM 1058 N LYS A 100 -2.752 -22.581 23.320 1.00 0.00 N ATOM 1059 CA LYS A 100 -3.873 -23.271 23.947 1.00 0.00 C ATOM 1060 C LYS A 100 -4.947 -22.279 24.384 1.00 0.00 C ATOM 1061 O LYS A 100 -4.694 -21.397 25.205 1.00 0.00 O ATOM 1062 CB LYS A 100 -3.391 -24.080 25.153 1.00 0.00 C ATOM 1063 CG LYS A 100 -2.430 -25.199 24.789 1.00 0.00 C ATOM 1064 CD LYS A 100 -2.479 -26.328 25.805 1.00 0.00 C ATOM 1065 CE LYS A 100 -1.941 -27.626 25.222 1.00 0.00 C ATOM 1066 NZ LYS A 100 -1.664 -28.636 26.281 1.00 0.00 N ATOM 0 H LYS A 100 -1.836 -22.958 23.563 1.00 0.00 H new ATOM 0 HA LYS A 100 -4.306 -23.949 23.212 1.00 0.00 H new ATOM 0 HB2 LYS A 100 -2.903 -23.408 25.859 1.00 0.00 H new ATOM 0 HB3 LYS A 100 -4.255 -24.506 25.663 1.00 0.00 H new ATOM 0 HG2 LYS A 100 -2.679 -25.586 23.801 1.00 0.00 H new ATOM 0 HG3 LYS A 100 -1.416 -24.804 24.731 1.00 0.00 H new ATOM 0 HD2 LYS A 100 -1.896 -26.053 26.684 1.00 0.00 H new ATOM 0 HD3 LYS A 100 -3.507 -26.475 26.137 1.00 0.00 H new ATOM 0 HE2 LYS A 100 -2.662 -28.032 24.512 1.00 0.00 H new ATOM 0 HE3 LYS A 100 -1.026 -27.423 24.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 -1.299 -29.506 25.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 -0.957 -28.259 26.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 -2.542 -28.849 26.796 1.00 0.00 H new ATOM 1080 N HIS A 101 -6.146 -22.430 23.831 1.00 0.00 N ATOM 1081 CA HIS A 101 -7.259 -21.548 24.165 1.00 0.00 C ATOM 1082 C HIS A 101 -7.512 -21.540 25.670 1.00 0.00 C ATOM 1083 O HIS A 101 -7.842 -22.569 26.260 1.00 0.00 O ATOM 1084 CB HIS A 101 -8.524 -21.986 23.426 1.00 0.00 C ATOM 1085 CG HIS A 101 -8.854 -23.435 23.610 1.00 0.00 C ATOM 1086 ND1 HIS A 101 -8.268 -24.547 23.109 1.00 0.00 N flip ATOM 1087 CD2 HIS A 101 -9.903 -23.875 24.390 1.00 0.00 C flip ATOM 1088 CE1 HIS A 101 -8.966 -25.628 23.591 1.00 0.00 C flip ATOM 1089 NE2 HIS A 101 -9.947 -25.195 24.362 1.00 0.00 N flip ATOM 0 H HIS A 101 -6.372 -23.155 23.150 1.00 0.00 H new ATOM 0 HA HIS A 101 -6.996 -20.537 23.852 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -9.364 -21.384 23.772 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -8.402 -21.782 22.362 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -10.583 -23.239 24.938 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -8.748 -26.663 23.375 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -10.623 -25.780 24.852 1.00 0.00 H new ATOM 1097 N LYS A 102 -7.354 -20.373 26.285 1.00 0.00 N ATOM 1098 CA LYS A 102 -7.566 -20.229 27.720 1.00 0.00 C ATOM 1099 C LYS A 102 -8.787 -21.023 28.173 1.00 0.00 C ATOM 1100 O LYS A 102 -9.875 -20.878 27.616 1.00 0.00 O ATOM 1101 CB LYS A 102 -7.740 -18.753 28.085 1.00 0.00 C ATOM 1102 CG LYS A 102 -9.023 -18.141 27.549 1.00 0.00 C ATOM 1103 CD LYS A 102 -9.151 -16.680 27.945 1.00 0.00 C ATOM 1104 CE LYS A 102 -10.606 -16.236 27.974 1.00 0.00 C ATOM 1105 NZ LYS A 102 -10.742 -14.767 27.776 1.00 0.00 N ATOM 0 H LYS A 102 -7.080 -19.512 25.811 1.00 0.00 H new ATOM 0 HA LYS A 102 -6.688 -20.623 28.232 1.00 0.00 H new ATOM 0 HB2 LYS A 102 -7.725 -18.651 29.170 1.00 0.00 H new ATOM 0 HB3 LYS A 102 -6.890 -18.190 27.700 1.00 0.00 H new ATOM 0 HG2 LYS A 102 -9.042 -18.228 26.463 1.00 0.00 H new ATOM 0 HG3 LYS A 102 -9.879 -18.698 27.929 1.00 0.00 H new ATOM 0 HD2 LYS A 102 -8.703 -16.527 28.927 1.00 0.00 H new ATOM 0 HD3 LYS A 102 -8.594 -16.061 27.241 1.00 0.00 H new ATOM 0 HE2 LYS A 102 -11.161 -16.760 27.196 1.00 0.00 H new ATOM 0 HE3 LYS A 102 -11.052 -16.517 28.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 102 -11.748 -14.505 27.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 102 -10.234 -14.266 28.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 102 -10.339 -14.502 26.854 1.00 0.00 H new ATOM 1119 N PHE A 103 -8.599 -21.862 29.186 1.00 0.00 N ATOM 1120 CA PHE A 103 -9.686 -22.679 29.713 1.00 0.00 C ATOM 1121 C PHE A 103 -10.533 -21.884 30.703 1.00 0.00 C ATOM 1122 O PHE A 103 -10.004 -21.180 31.564 1.00 0.00 O ATOM 1123 CB PHE A 103 -9.127 -23.931 30.393 1.00 0.00 C ATOM 1124 CG PHE A 103 -10.108 -25.067 30.457 1.00 0.00 C ATOM 1125 CD1 PHE A 103 -10.560 -25.676 29.298 1.00 0.00 C ATOM 1126 CD2 PHE A 103 -10.578 -25.525 31.677 1.00 0.00 C ATOM 1127 CE1 PHE A 103 -11.463 -26.720 29.354 1.00 0.00 C ATOM 1128 CE2 PHE A 103 -11.482 -26.570 31.740 1.00 0.00 C ATOM 1129 CZ PHE A 103 -11.924 -27.169 30.577 1.00 0.00 C ATOM 0 H PHE A 103 -7.705 -21.994 29.658 1.00 0.00 H new ATOM 0 HA PHE A 103 -10.320 -22.979 28.879 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -8.237 -24.260 29.856 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -8.813 -23.675 31.405 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -10.202 -25.331 28.339 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -10.235 -25.061 32.590 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -11.808 -27.185 28.443 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -11.842 -26.917 32.697 1.00 0.00 H new ATOM 0 HZ PHE A 103 -12.628 -27.986 30.623 1.00 0.00 H new ATOM 1139 N ARG A 104 -11.850 -22.002 30.573 1.00 0.00 N ATOM 1140 CA ARG A 104 -12.771 -21.294 31.454 1.00 0.00 C ATOM 1141 C ARG A 104 -12.331 -21.414 32.910 1.00 0.00 C ATOM 1142 O ARG A 104 -11.812 -22.449 33.330 1.00 0.00 O ATOM 1143 CB ARG A 104 -14.190 -21.843 31.291 1.00 0.00 C ATOM 1144 CG ARG A 104 -15.172 -21.306 32.319 1.00 0.00 C ATOM 1145 CD ARG A 104 -16.407 -22.187 32.423 1.00 0.00 C ATOM 1146 NE ARG A 104 -16.180 -23.349 33.278 1.00 0.00 N ATOM 1147 CZ ARG A 104 -16.307 -23.324 34.600 1.00 0.00 C ATOM 1148 NH1 ARG A 104 -16.658 -22.202 35.215 1.00 0.00 N ATOM 1149 NH2 ARG A 104 -16.084 -24.422 35.310 1.00 0.00 N ATOM 0 H ARG A 104 -12.303 -22.581 29.866 1.00 0.00 H new ATOM 0 HA ARG A 104 -12.763 -20.240 31.176 1.00 0.00 H new ATOM 0 HB2 ARG A 104 -14.553 -21.599 30.292 1.00 0.00 H new ATOM 0 HB3 ARG A 104 -14.160 -22.930 31.362 1.00 0.00 H new ATOM 0 HG2 ARG A 104 -14.685 -21.245 33.292 1.00 0.00 H new ATOM 0 HG3 ARG A 104 -15.468 -20.293 32.046 1.00 0.00 H new ATOM 0 HD2 ARG A 104 -17.237 -21.602 32.819 1.00 0.00 H new ATOM 0 HD3 ARG A 104 -16.699 -22.521 31.427 1.00 0.00 H new ATOM 0 HE ARG A 104 -15.909 -24.227 32.836 1.00 0.00 H new ATOM 0 HH11 ARG A 104 -16.831 -21.356 34.673 1.00 0.00 H new ATOM 0 HH12 ARG A 104 -16.755 -22.186 36.230 1.00 0.00 H new ATOM 0 HH21 ARG A 104 -15.815 -25.287 34.841 1.00 0.00 H new ATOM 0 HH22 ARG A 104 -16.182 -24.402 36.325 1.00 0.00 H new ATOM 1163 N LEU A 105 -12.542 -20.349 33.675 1.00 0.00 N ATOM 1164 CA LEU A 105 -12.167 -20.334 35.085 1.00 0.00 C ATOM 1165 C LEU A 105 -13.262 -19.695 35.933 1.00 0.00 C ATOM 1166 O LEU A 105 -14.189 -19.079 35.407 1.00 0.00 O ATOM 1167 CB LEU A 105 -10.852 -19.578 35.276 1.00 0.00 C ATOM 1168 CG LEU A 105 -10.951 -18.052 35.294 1.00 0.00 C ATOM 1169 CD1 LEU A 105 -9.772 -17.449 36.041 1.00 0.00 C ATOM 1170 CD2 LEU A 105 -11.024 -17.505 33.876 1.00 0.00 C ATOM 0 H LEU A 105 -12.970 -19.485 33.343 1.00 0.00 H new ATOM 0 HA LEU A 105 -12.036 -21.366 35.411 1.00 0.00 H new ATOM 0 HB2 LEU A 105 -10.402 -19.904 36.214 1.00 0.00 H new ATOM 0 HB3 LEU A 105 -10.170 -19.868 34.477 1.00 0.00 H new ATOM 0 HG LEU A 105 -11.866 -17.773 35.816 1.00 0.00 H new ATOM 0 HD11 LEU A 105 -9.860 -16.363 36.043 1.00 0.00 H new ATOM 0 HD12 LEU A 105 -9.766 -17.815 37.068 1.00 0.00 H new ATOM 0 HD13 LEU A 105 -8.843 -17.737 35.548 1.00 0.00 H new ATOM 0 HD21 LEU A 105 -11.094 -16.418 33.909 1.00 0.00 H new ATOM 0 HD22 LEU A 105 -10.128 -17.795 33.328 1.00 0.00 H new ATOM 0 HD23 LEU A 105 -11.903 -17.910 33.374 1.00 0.00 H new TER 1182 LEU A 105 HETATM 1183 ZN ZN A 201 0.176 7.793 -2.693 1.00 0.00 ZN HETATM 1184 ZN ZN A 401 -0.439 -6.837 0.965 1.00 0.00 ZN