USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.0107 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -56:sc= 0.146 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -142:sc= -0.0707 (180deg=-2.18!) USER MOD Single : A 21 ASN : amide:sc= -4.08! K(o=-4.1!,f=-1.7) USER MOD Single : A 23 SER OG : rot 70:sc= 0.646 USER MOD Single : A 25 SER OG : rot -63:sc= 1.85 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 164:sc= 0.981 USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0378 (180deg=-0.298) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 95:sc= 0.299 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.164 6.618 15.761 1.00 0.00 N ATOM 2 CA GLY A 1 2.828 5.330 15.687 1.00 0.00 C ATOM 3 C GLY A 1 3.141 4.760 17.057 1.00 0.00 C ATOM 4 O GLY A 1 3.506 5.495 17.974 1.00 0.00 O ATOM 0 H1 GLY A 1 2.597 7.272 15.078 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.155 6.502 15.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.263 7.005 16.721 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.196 4.630 15.141 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.753 5.433 15.120 1.00 0.00 H new ATOM 8 N SER A 2 2.996 3.446 17.196 1.00 0.00 N ATOM 9 CA SER A 2 3.260 2.779 18.465 1.00 0.00 C ATOM 10 C SER A 2 4.681 2.223 18.501 1.00 0.00 C ATOM 11 O SER A 2 5.253 1.884 17.466 1.00 0.00 O ATOM 12 CB SER A 2 2.253 1.650 18.691 1.00 0.00 C ATOM 13 OG SER A 2 0.922 2.129 18.606 1.00 0.00 O ATOM 0 H SER A 2 2.697 2.823 16.446 1.00 0.00 H new ATOM 0 HA SER A 2 3.156 3.515 19.263 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.409 0.866 17.950 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.419 1.201 19.670 1.00 0.00 H new ATOM 0 HG SER A 2 0.298 1.388 18.752 1.00 0.00 H new ATOM 19 N SER A 3 5.244 2.133 19.702 1.00 0.00 N ATOM 20 CA SER A 3 6.599 1.622 19.875 1.00 0.00 C ATOM 21 C SER A 3 6.581 0.126 20.173 1.00 0.00 C ATOM 22 O SER A 3 5.552 -0.431 20.554 1.00 0.00 O ATOM 23 CB SER A 3 7.308 2.370 21.004 1.00 0.00 C ATOM 24 OG SER A 3 7.630 3.695 20.616 1.00 0.00 O ATOM 0 H SER A 3 4.783 2.407 20.569 1.00 0.00 H new ATOM 0 HA SER A 3 7.143 1.783 18.945 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.669 2.392 21.887 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.218 1.838 21.282 1.00 0.00 H new ATOM 0 HG SER A 3 8.081 4.152 21.356 1.00 0.00 H new ATOM 30 N GLY A 4 7.730 -0.520 19.996 1.00 0.00 N ATOM 31 CA GLY A 4 7.826 -1.946 20.250 1.00 0.00 C ATOM 32 C GLY A 4 7.534 -2.776 19.016 1.00 0.00 C ATOM 33 O GLY A 4 6.698 -2.404 18.193 1.00 0.00 O ATOM 0 H GLY A 4 8.596 -0.081 19.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.827 -2.181 20.613 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.128 -2.219 21.041 1.00 0.00 H new ATOM 37 N SER A 5 8.226 -3.903 18.885 1.00 0.00 N ATOM 38 CA SER A 5 8.041 -4.785 17.739 1.00 0.00 C ATOM 39 C SER A 5 8.391 -4.068 16.439 1.00 0.00 C ATOM 40 O SER A 5 7.696 -4.210 15.433 1.00 0.00 O ATOM 41 CB SER A 5 6.597 -5.288 17.685 1.00 0.00 C ATOM 42 OG SER A 5 6.476 -6.398 16.812 1.00 0.00 O ATOM 0 H SER A 5 8.920 -4.227 19.559 1.00 0.00 H new ATOM 0 HA SER A 5 8.711 -5.637 17.855 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.269 -5.571 18.685 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.941 -4.485 17.350 1.00 0.00 H new ATOM 0 HG SER A 5 6.808 -6.153 15.923 1.00 0.00 H new ATOM 48 N SER A 6 9.473 -3.298 16.469 1.00 0.00 N ATOM 49 CA SER A 6 9.915 -2.554 15.294 1.00 0.00 C ATOM 50 C SER A 6 10.689 -3.458 14.339 1.00 0.00 C ATOM 51 O SER A 6 11.428 -4.344 14.767 1.00 0.00 O ATOM 52 CB SER A 6 10.787 -1.369 15.713 1.00 0.00 C ATOM 53 OG SER A 6 12.072 -1.802 16.125 1.00 0.00 O ATOM 0 H SER A 6 10.060 -3.172 17.293 1.00 0.00 H new ATOM 0 HA SER A 6 9.031 -2.180 14.777 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.884 -0.673 14.880 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.304 -0.828 16.527 1.00 0.00 H new ATOM 0 HG SER A 6 12.611 -1.026 16.386 1.00 0.00 H new ATOM 59 N GLY A 7 10.514 -3.225 13.042 1.00 0.00 N ATOM 60 CA GLY A 7 11.202 -4.025 12.045 1.00 0.00 C ATOM 61 C GLY A 7 11.108 -3.427 10.656 1.00 0.00 C ATOM 62 O GLY A 7 11.712 -2.392 10.374 1.00 0.00 O ATOM 0 H GLY A 7 9.908 -2.497 12.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.251 -4.124 12.324 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.779 -5.029 12.034 1.00 0.00 H new ATOM 66 N THR A 8 10.348 -4.081 9.782 1.00 0.00 N ATOM 67 CA THR A 8 10.179 -3.609 8.413 1.00 0.00 C ATOM 68 C THR A 8 9.849 -2.121 8.381 1.00 0.00 C ATOM 69 O THR A 8 8.962 -1.656 9.095 1.00 0.00 O ATOM 70 CB THR A 8 9.065 -4.386 7.685 1.00 0.00 C ATOM 71 OG1 THR A 8 7.824 -4.230 8.381 1.00 0.00 O ATOM 72 CG2 THR A 8 9.414 -5.863 7.584 1.00 0.00 C ATOM 0 H THR A 8 9.840 -4.939 9.998 1.00 0.00 H new ATOM 0 HA THR A 8 11.126 -3.779 7.901 1.00 0.00 H new ATOM 0 HB THR A 8 8.969 -3.982 6.677 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.121 -4.725 7.911 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.613 -6.391 7.067 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.344 -5.980 7.028 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.535 -6.278 8.585 1.00 0.00 H new ATOM 80 N GLY A 9 10.570 -1.378 7.547 1.00 0.00 N ATOM 81 CA GLY A 9 10.338 0.050 7.437 1.00 0.00 C ATOM 82 C GLY A 9 9.547 0.415 6.196 1.00 0.00 C ATOM 83 O GLY A 9 8.348 0.149 6.117 1.00 0.00 O ATOM 0 H GLY A 9 11.310 -1.740 6.946 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.802 0.397 8.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.296 0.570 7.420 1.00 0.00 H new ATOM 87 N GLU A 10 10.219 1.029 5.227 1.00 0.00 N ATOM 88 CA GLU A 10 9.569 1.433 3.986 1.00 0.00 C ATOM 89 C GLU A 10 9.523 0.275 2.993 1.00 0.00 C ATOM 90 O GLU A 10 10.302 -0.673 3.092 1.00 0.00 O ATOM 91 CB GLU A 10 10.303 2.623 3.364 1.00 0.00 C ATOM 92 CG GLU A 10 9.446 3.434 2.407 1.00 0.00 C ATOM 93 CD GLU A 10 8.182 3.962 3.059 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.293 4.818 3.961 1.00 0.00 O ATOM 95 OE2 GLU A 10 7.083 3.519 2.665 1.00 0.00 O ATOM 0 H GLU A 10 11.212 1.257 5.277 1.00 0.00 H new ATOM 0 HA GLU A 10 8.546 1.728 4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.660 3.276 4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.182 2.259 2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.029 4.271 2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.177 2.814 1.552 1.00 0.00 H new ATOM 102 N LYS A 11 8.605 0.359 2.037 1.00 0.00 N ATOM 103 CA LYS A 11 8.456 -0.680 1.025 1.00 0.00 C ATOM 104 C LYS A 11 8.134 -0.071 -0.336 1.00 0.00 C ATOM 105 O LYS A 11 7.381 0.896 -0.448 1.00 0.00 O ATOM 106 CB LYS A 11 7.353 -1.661 1.430 1.00 0.00 C ATOM 107 CG LYS A 11 7.617 -2.360 2.752 1.00 0.00 C ATOM 108 CD LYS A 11 8.841 -3.257 2.674 1.00 0.00 C ATOM 109 CE LYS A 11 9.209 -3.818 4.040 1.00 0.00 C ATOM 110 NZ LYS A 11 10.098 -5.007 3.929 1.00 0.00 N ATOM 0 H LYS A 11 7.952 1.137 1.941 1.00 0.00 H new ATOM 0 HA LYS A 11 9.402 -1.217 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.407 -1.124 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.241 -2.412 0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.759 -1.616 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.747 -2.954 3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.649 -4.077 1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.682 -2.692 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.706 -3.046 4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.301 -4.092 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.326 -5.360 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.614 -5.753 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.976 -4.740 3.439 1.00 0.00 H new ATOM 124 N PRO A 12 8.716 -0.650 -1.397 1.00 0.00 N ATOM 125 CA PRO A 12 8.505 -0.182 -2.770 1.00 0.00 C ATOM 126 C PRO A 12 7.091 -0.465 -3.267 1.00 0.00 C ATOM 127 O PRO A 12 6.414 0.424 -3.782 1.00 0.00 O ATOM 128 CB PRO A 12 9.527 -0.983 -3.579 1.00 0.00 C ATOM 129 CG PRO A 12 9.763 -2.217 -2.778 1.00 0.00 C ATOM 130 CD PRO A 12 9.626 -1.807 -1.337 1.00 0.00 C ATOM 0 HA PRO A 12 8.626 0.898 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.146 -1.223 -4.572 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.450 -0.420 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.041 -2.992 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.754 -2.627 -2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.214 -2.611 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.589 -1.539 -0.902 1.00 0.00 H new ATOM 138 N PHE A 13 6.652 -1.710 -3.110 1.00 0.00 N ATOM 139 CA PHE A 13 5.319 -2.110 -3.544 1.00 0.00 C ATOM 140 C PHE A 13 4.312 -1.971 -2.406 1.00 0.00 C ATOM 141 O PHE A 13 4.657 -2.130 -1.236 1.00 0.00 O ATOM 142 CB PHE A 13 5.337 -3.554 -4.051 1.00 0.00 C ATOM 143 CG PHE A 13 5.986 -3.709 -5.397 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.364 -3.638 -5.528 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.219 -3.924 -6.530 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.964 -3.781 -6.764 1.00 0.00 C ATOM 147 CE2 PHE A 13 5.814 -4.068 -7.769 1.00 0.00 C ATOM 148 CZ PHE A 13 7.188 -3.995 -7.887 1.00 0.00 C ATOM 0 H PHE A 13 7.200 -2.458 -2.686 1.00 0.00 H new ATOM 0 HA PHE A 13 5.015 -1.450 -4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.864 -4.178 -3.329 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.313 -3.924 -4.105 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.975 -3.469 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.144 -3.980 -6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.039 -3.726 -6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.205 -4.238 -8.645 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.655 -4.105 -8.855 1.00 0.00 H new ATOM 158 N GLN A 14 3.066 -1.674 -2.760 1.00 0.00 N ATOM 159 CA GLN A 14 2.009 -1.512 -1.769 1.00 0.00 C ATOM 160 C GLN A 14 0.656 -1.921 -2.343 1.00 0.00 C ATOM 161 O GLN A 14 0.462 -1.927 -3.559 1.00 0.00 O ATOM 162 CB GLN A 14 1.952 -0.062 -1.284 1.00 0.00 C ATOM 163 CG GLN A 14 0.837 0.203 -0.286 1.00 0.00 C ATOM 164 CD GLN A 14 0.951 1.565 0.369 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.647 2.450 -0.130 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.268 1.741 1.494 1.00 0.00 N ATOM 0 H GLN A 14 2.764 -1.541 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 14 2.237 -2.162 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.907 0.197 -0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.822 0.595 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.125 0.128 -0.793 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.853 -0.569 0.484 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.296 0.980 1.872 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.308 2.637 1.980 1.00 0.00 H new ATOM 175 N CYS A 15 -0.276 -2.264 -1.461 1.00 0.00 N ATOM 176 CA CYS A 15 -1.611 -2.676 -1.879 1.00 0.00 C ATOM 177 C CYS A 15 -2.556 -1.479 -1.939 1.00 0.00 C ATOM 178 O CYS A 15 -2.701 -0.739 -0.966 1.00 0.00 O ATOM 179 CB CYS A 15 -2.166 -3.730 -0.919 1.00 0.00 C ATOM 180 SG CYS A 15 -3.391 -4.849 -1.672 1.00 0.00 S ATOM 0 H CYS A 15 -0.132 -2.265 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.535 -3.107 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.339 -4.323 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.625 -3.226 -0.068 1.00 0.00 H new ATOM 185 N LYS A 16 -3.197 -1.296 -3.088 1.00 0.00 N ATOM 186 CA LYS A 16 -4.129 -0.191 -3.277 1.00 0.00 C ATOM 187 C LYS A 16 -5.525 -0.568 -2.793 1.00 0.00 C ATOM 188 O LYS A 16 -6.485 0.173 -3.001 1.00 0.00 O ATOM 189 CB LYS A 16 -4.181 0.213 -4.753 1.00 0.00 C ATOM 190 CG LYS A 16 -2.894 0.842 -5.257 1.00 0.00 C ATOM 191 CD LYS A 16 -1.941 -0.204 -5.810 1.00 0.00 C ATOM 192 CE LYS A 16 -2.225 -0.496 -7.276 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.628 0.533 -8.172 1.00 0.00 N ATOM 0 H LYS A 16 -3.088 -1.899 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.775 0.655 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.405 -0.668 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.001 0.916 -4.900 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.124 1.572 -6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.410 1.383 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.914 0.143 -5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.031 -1.123 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.827 -1.477 -7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.302 -0.536 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.844 0.298 -9.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.026 1.466 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.597 0.554 -8.038 1.00 0.00 H new ATOM 207 N GLU A 17 -5.630 -1.725 -2.145 1.00 0.00 N ATOM 208 CA GLU A 17 -6.909 -2.199 -1.631 1.00 0.00 C ATOM 209 C GLU A 17 -6.996 -2.000 -0.121 1.00 0.00 C ATOM 210 O GLU A 17 -7.956 -1.419 0.386 1.00 0.00 O ATOM 211 CB GLU A 17 -7.106 -3.677 -1.974 1.00 0.00 C ATOM 212 CG GLU A 17 -6.688 -4.034 -3.391 1.00 0.00 C ATOM 213 CD GLU A 17 -7.651 -3.503 -4.434 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.788 -3.144 -4.063 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.268 -3.446 -5.622 1.00 0.00 O ATOM 0 H GLU A 17 -4.845 -2.350 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.700 -1.616 -2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.534 -4.284 -1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.156 -3.936 -1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.693 -3.634 -3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.619 -5.118 -3.483 1.00 0.00 H new ATOM 222 N CYS A 18 -5.987 -2.487 0.593 1.00 0.00 N ATOM 223 CA CYS A 18 -5.948 -2.364 2.045 1.00 0.00 C ATOM 224 C CYS A 18 -4.722 -1.572 2.492 1.00 0.00 C ATOM 225 O CYS A 18 -4.701 -1.005 3.583 1.00 0.00 O ATOM 226 CB CYS A 18 -5.937 -3.750 2.695 1.00 0.00 C ATOM 227 SG CYS A 18 -4.561 -4.814 2.154 1.00 0.00 S ATOM 0 H CYS A 18 -5.185 -2.971 0.189 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.842 -1.827 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.887 -3.632 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.879 -4.251 2.473 1.00 0.00 H new ATOM 232 N GLY A 19 -3.703 -1.537 1.638 1.00 0.00 N ATOM 233 CA GLY A 19 -2.489 -0.812 1.962 1.00 0.00 C ATOM 234 C GLY A 19 -1.339 -1.735 2.315 1.00 0.00 C ATOM 235 O GLY A 19 -0.262 -1.278 2.697 1.00 0.00 O ATOM 0 H GLY A 19 -3.697 -1.998 0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.204 -0.189 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.683 -0.141 2.799 1.00 0.00 H new ATOM 239 N MET A 20 -1.569 -3.038 2.190 1.00 0.00 N ATOM 240 CA MET A 20 -0.543 -4.028 2.499 1.00 0.00 C ATOM 241 C MET A 20 0.707 -3.797 1.656 1.00 0.00 C ATOM 242 O MET A 20 0.623 -3.605 0.444 1.00 0.00 O ATOM 243 CB MET A 20 -1.079 -5.441 2.261 1.00 0.00 C ATOM 244 CG MET A 20 -1.772 -6.040 3.474 1.00 0.00 C ATOM 245 SD MET A 20 -0.614 -6.774 4.645 1.00 0.00 S ATOM 246 CE MET A 20 -0.076 -8.216 3.729 1.00 0.00 C ATOM 0 H MET A 20 -2.456 -3.433 1.877 1.00 0.00 H new ATOM 0 HA MET A 20 -0.275 -3.921 3.550 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.780 -5.419 1.426 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.253 -6.089 1.967 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.349 -5.264 3.978 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.480 -6.800 3.144 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.045 -9.057 4.412 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.821 -8.466 2.974 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.876 -8.004 3.243 1.00 0.00 H new ATOM 256 N ASN A 21 1.866 -3.816 2.306 1.00 0.00 N ATOM 257 CA ASN A 21 3.134 -3.608 1.616 1.00 0.00 C ATOM 258 C ASN A 21 3.821 -4.939 1.327 1.00 0.00 C ATOM 259 O ASN A 21 3.627 -5.919 2.046 1.00 0.00 O ATOM 260 CB ASN A 21 4.054 -2.717 2.453 1.00 0.00 C ATOM 261 CG ASN A 21 4.346 -3.309 3.818 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.938 -2.763 4.844 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.056 -4.431 3.837 1.00 0.00 N ATOM 0 H ASN A 21 1.953 -3.973 3.310 1.00 0.00 H new ATOM 0 HA ASN A 21 2.926 -3.114 0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.991 -2.563 1.918 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.593 -1.737 2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.284 -4.875 4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.373 -4.849 2.962 1.00 0.00 H new ATOM 270 N PHE A 22 4.625 -4.966 0.269 1.00 0.00 N ATOM 271 CA PHE A 22 5.341 -6.177 -0.116 1.00 0.00 C ATOM 272 C PHE A 22 6.712 -5.837 -0.693 1.00 0.00 C ATOM 273 O PHE A 22 6.842 -4.941 -1.528 1.00 0.00 O ATOM 274 CB PHE A 22 4.528 -6.973 -1.138 1.00 0.00 C ATOM 275 CG PHE A 22 3.195 -7.430 -0.618 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.129 -6.549 -0.537 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.008 -8.741 -0.211 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.901 -6.966 -0.059 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.782 -9.164 0.267 1.00 0.00 C ATOM 280 CZ PHE A 22 0.728 -8.276 0.344 1.00 0.00 C ATOM 0 H PHE A 22 4.797 -4.164 -0.337 1.00 0.00 H new ATOM 0 HA PHE A 22 5.483 -6.785 0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.372 -6.358 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.105 -7.843 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.259 -5.524 -0.851 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.829 -9.440 -0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.078 -6.269 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.649 -10.189 0.580 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.230 -8.605 0.719 1.00 0.00 H new ATOM 290 N SER A 23 7.733 -6.559 -0.243 1.00 0.00 N ATOM 291 CA SER A 23 9.095 -6.332 -0.711 1.00 0.00 C ATOM 292 C SER A 23 9.234 -6.710 -2.182 1.00 0.00 C ATOM 293 O SER A 23 9.797 -5.957 -2.977 1.00 0.00 O ATOM 294 CB SER A 23 10.087 -7.139 0.130 1.00 0.00 C ATOM 295 OG SER A 23 9.703 -8.501 0.204 1.00 0.00 O ATOM 0 H SER A 23 7.643 -7.306 0.445 1.00 0.00 H new ATOM 0 HA SER A 23 9.317 -5.270 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.084 -7.062 -0.304 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.144 -6.719 1.134 1.00 0.00 H new ATOM 0 HG SER A 23 9.823 -8.923 -0.673 1.00 0.00 H new ATOM 301 N TRP A 24 8.718 -7.881 -2.537 1.00 0.00 N ATOM 302 CA TRP A 24 8.784 -8.360 -3.913 1.00 0.00 C ATOM 303 C TRP A 24 7.724 -7.684 -4.776 1.00 0.00 C ATOM 304 O TRP A 24 6.959 -6.849 -4.295 1.00 0.00 O ATOM 305 CB TRP A 24 8.602 -9.878 -3.956 1.00 0.00 C ATOM 306 CG TRP A 24 9.233 -10.585 -2.794 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.724 -10.703 -1.532 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.490 -11.269 -2.788 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.590 -11.420 -0.742 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.681 -11.779 -1.489 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.473 -11.502 -3.754 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.814 -12.505 -1.134 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.598 -12.223 -3.399 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.760 -12.718 -2.099 1.00 0.00 C ATOM 0 H TRP A 24 8.249 -8.516 -1.891 1.00 0.00 H new ATOM 0 HA TRP A 24 9.766 -8.108 -4.312 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.537 -10.109 -3.978 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.030 -10.262 -4.882 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.780 -10.293 -1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.444 -11.648 0.241 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.356 -11.126 -4.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.942 -12.887 -0.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.365 -12.408 -4.137 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.650 -13.279 -1.853 1.00 0.00 H new ATOM 325 N SER A 25 7.686 -8.050 -6.053 1.00 0.00 N ATOM 326 CA SER A 25 6.721 -7.475 -6.984 1.00 0.00 C ATOM 327 C SER A 25 5.502 -8.380 -7.131 1.00 0.00 C ATOM 328 O SER A 25 4.372 -7.964 -6.874 1.00 0.00 O ATOM 329 CB SER A 25 7.372 -7.250 -8.351 1.00 0.00 C ATOM 330 OG SER A 25 8.609 -6.572 -8.221 1.00 0.00 O ATOM 0 H SER A 25 8.311 -8.741 -6.467 1.00 0.00 H new ATOM 0 HA SER A 25 6.393 -6.516 -6.583 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.529 -8.209 -8.845 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.701 -6.671 -8.986 1.00 0.00 H new ATOM 0 HG SER A 25 8.456 -5.682 -7.841 1.00 0.00 H new ATOM 336 N CYS A 26 5.740 -9.620 -7.546 1.00 0.00 N ATOM 337 CA CYS A 26 4.662 -10.585 -7.729 1.00 0.00 C ATOM 338 C CYS A 26 3.951 -10.862 -6.409 1.00 0.00 C ATOM 339 O CYS A 26 2.722 -10.863 -6.342 1.00 0.00 O ATOM 340 CB CYS A 26 5.211 -11.889 -8.310 1.00 0.00 C ATOM 341 SG CYS A 26 6.009 -11.701 -9.921 1.00 0.00 S ATOM 0 H CYS A 26 6.670 -9.980 -7.762 1.00 0.00 H new ATOM 0 HA CYS A 26 3.941 -10.160 -8.427 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.929 -12.313 -7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.395 -12.605 -8.402 1.00 0.00 H new ATOM 0 HG CYS A 26 6.442 -12.857 -10.328 1.00 0.00 H new ATOM 347 N SER A 27 4.732 -11.098 -5.359 1.00 0.00 N ATOM 348 CA SER A 27 4.177 -11.382 -4.041 1.00 0.00 C ATOM 349 C SER A 27 2.889 -10.596 -3.814 1.00 0.00 C ATOM 350 O SER A 27 1.864 -11.159 -3.426 1.00 0.00 O ATOM 351 CB SER A 27 5.195 -11.040 -2.951 1.00 0.00 C ATOM 352 OG SER A 27 6.341 -11.868 -3.048 1.00 0.00 O ATOM 0 H SER A 27 5.751 -11.098 -5.396 1.00 0.00 H new ATOM 0 HA SER A 27 3.947 -12.446 -3.992 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.489 -9.994 -3.039 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.737 -11.161 -1.970 1.00 0.00 H new ATOM 0 HG SER A 27 7.072 -11.477 -2.526 1.00 0.00 H new ATOM 358 N LEU A 28 2.948 -9.291 -4.057 1.00 0.00 N ATOM 359 CA LEU A 28 1.787 -8.426 -3.879 1.00 0.00 C ATOM 360 C LEU A 28 0.584 -8.965 -4.647 1.00 0.00 C ATOM 361 O LEU A 28 -0.498 -9.134 -4.085 1.00 0.00 O ATOM 362 CB LEU A 28 2.109 -7.005 -4.345 1.00 0.00 C ATOM 363 CG LEU A 28 0.914 -6.067 -4.513 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.112 -5.989 -3.223 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.379 -4.681 -4.938 1.00 0.00 C ATOM 0 H LEU A 28 3.788 -8.809 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 28 1.538 -8.406 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.799 -6.557 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.634 -7.067 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 28 0.269 -6.468 -5.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.735 -5.317 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.252 -6.982 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.748 -5.612 -2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.515 -4.027 -5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.045 -4.272 -4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.910 -4.751 -5.887 1.00 0.00 H new ATOM 377 N PHE A 29 0.782 -9.235 -5.933 1.00 0.00 N ATOM 378 CA PHE A 29 -0.287 -9.756 -6.778 1.00 0.00 C ATOM 379 C PHE A 29 -1.001 -10.919 -6.095 1.00 0.00 C ATOM 380 O PHE A 29 -2.230 -10.992 -6.093 1.00 0.00 O ATOM 381 CB PHE A 29 0.276 -10.209 -8.127 1.00 0.00 C ATOM 382 CG PHE A 29 -0.748 -10.231 -9.226 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.264 -9.050 -9.733 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.193 -11.433 -9.751 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.206 -9.067 -10.745 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.134 -11.456 -10.763 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.642 -10.272 -11.260 1.00 0.00 C ATOM 0 H PHE A 29 1.672 -9.102 -6.413 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.009 -8.956 -6.944 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.091 -9.544 -8.414 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.702 -11.206 -8.018 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.927 -8.105 -9.333 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.800 -12.362 -9.365 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.600 -8.139 -11.132 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.472 -12.400 -11.165 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.379 -10.288 -12.050 1.00 0.00 H new ATOM 397 N LYS A 30 -0.222 -11.827 -5.518 1.00 0.00 N ATOM 398 CA LYS A 30 -0.778 -12.987 -4.831 1.00 0.00 C ATOM 399 C LYS A 30 -1.760 -12.558 -3.746 1.00 0.00 C ATOM 400 O LYS A 30 -2.702 -13.284 -3.425 1.00 0.00 O ATOM 401 CB LYS A 30 0.344 -13.827 -4.215 1.00 0.00 C ATOM 402 CG LYS A 30 -0.020 -15.290 -4.037 1.00 0.00 C ATOM 403 CD LYS A 30 1.213 -16.178 -4.059 1.00 0.00 C ATOM 404 CE LYS A 30 1.759 -16.339 -5.469 1.00 0.00 C ATOM 405 NZ LYS A 30 0.830 -17.114 -6.338 1.00 0.00 N ATOM 0 H LYS A 30 0.797 -11.782 -5.512 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.314 -13.589 -5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.229 -13.756 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.611 -13.407 -3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.548 -15.422 -3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.703 -15.595 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.982 -15.750 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.965 -17.157 -3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.930 -15.356 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.725 -16.843 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.345 -17.464 -7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.447 -17.920 -5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.049 -16.500 -6.646 1.00 0.00 H new ATOM 419 N HIS A 31 -1.536 -11.374 -3.186 1.00 0.00 N ATOM 420 CA HIS A 31 -2.403 -10.848 -2.138 1.00 0.00 C ATOM 421 C HIS A 31 -3.546 -10.033 -2.736 1.00 0.00 C ATOM 422 O HIS A 31 -4.689 -10.123 -2.286 1.00 0.00 O ATOM 423 CB HIS A 31 -1.599 -9.982 -1.167 1.00 0.00 C ATOM 424 CG HIS A 31 -2.451 -9.157 -0.253 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.634 -9.456 1.081 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.171 -8.035 -0.487 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.431 -8.555 1.627 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.771 -7.681 0.697 1.00 0.00 N ATOM 0 H HIS A 31 -0.762 -10.761 -3.440 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.827 -11.693 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.955 -10.625 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.947 -9.321 -1.738 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.219 -10.249 1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.258 -7.515 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.750 -8.536 2.659 1.00 0.00 H new ATOM 436 N LEU A 32 -3.230 -9.238 -3.753 1.00 0.00 N ATOM 437 CA LEU A 32 -4.230 -8.407 -4.413 1.00 0.00 C ATOM 438 C LEU A 32 -5.465 -9.225 -4.778 1.00 0.00 C ATOM 439 O LEU A 32 -6.594 -8.752 -4.655 1.00 0.00 O ATOM 440 CB LEU A 32 -3.640 -7.766 -5.670 1.00 0.00 C ATOM 441 CG LEU A 32 -2.973 -6.403 -5.479 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.083 -6.073 -6.667 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.023 -5.319 -5.280 1.00 0.00 C ATOM 0 H LEU A 32 -2.289 -9.152 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.529 -7.622 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.905 -8.452 -6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.436 -7.658 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.350 -6.447 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.617 -5.100 -6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.309 -6.834 -6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.684 -6.048 -7.576 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.531 -4.356 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.672 -5.276 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.619 -5.548 -4.397 1.00 0.00 H new ATOM 455 N ARG A 33 -5.241 -10.457 -5.224 1.00 0.00 N ATOM 456 CA ARG A 33 -6.335 -11.342 -5.605 1.00 0.00 C ATOM 457 C ARG A 33 -7.396 -11.398 -4.510 1.00 0.00 C ATOM 458 O ARG A 33 -8.592 -11.456 -4.794 1.00 0.00 O ATOM 459 CB ARG A 33 -5.805 -12.749 -5.889 1.00 0.00 C ATOM 460 CG ARG A 33 -5.189 -13.424 -4.675 1.00 0.00 C ATOM 461 CD ARG A 33 -6.222 -14.228 -3.901 1.00 0.00 C ATOM 462 NE ARG A 33 -6.710 -15.373 -4.666 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.285 -16.435 -4.113 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.443 -16.498 -2.798 1.00 0.00 N ATOM 465 NH2 ARG A 33 -7.703 -17.437 -4.875 1.00 0.00 N ATOM 0 H ARG A 33 -4.312 -10.865 -5.330 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.793 -10.944 -6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.621 -13.367 -6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.059 -12.694 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.380 -14.081 -4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.749 -12.670 -4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.784 -14.577 -2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.061 -13.583 -3.639 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.603 -15.356 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.123 -15.730 -2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.885 -17.315 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.583 -17.393 -5.887 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.144 -18.252 -4.449 1.00 0.00 H new ATOM 479 N SER A 34 -6.949 -11.380 -3.259 1.00 0.00 N ATOM 480 CA SER A 34 -7.859 -11.433 -2.121 1.00 0.00 C ATOM 481 C SER A 34 -9.005 -10.441 -2.296 1.00 0.00 C ATOM 482 O SER A 34 -10.062 -10.581 -1.678 1.00 0.00 O ATOM 483 CB SER A 34 -7.105 -11.135 -0.823 1.00 0.00 C ATOM 484 OG SER A 34 -7.964 -11.235 0.300 1.00 0.00 O ATOM 0 H SER A 34 -5.962 -11.329 -3.007 1.00 0.00 H new ATOM 0 HA SER A 34 -8.276 -12.439 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.275 -11.832 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.677 -10.134 -0.869 1.00 0.00 H new ATOM 0 HG SER A 34 -7.458 -11.042 1.117 1.00 0.00 H new ATOM 490 N HIS A 35 -8.789 -9.439 -3.142 1.00 0.00 N ATOM 491 CA HIS A 35 -9.803 -8.424 -3.400 1.00 0.00 C ATOM 492 C HIS A 35 -10.506 -8.682 -4.729 1.00 0.00 C ATOM 493 O HIS A 35 -11.669 -8.323 -4.906 1.00 0.00 O ATOM 494 CB HIS A 35 -9.171 -7.031 -3.406 1.00 0.00 C ATOM 495 CG HIS A 35 -8.398 -6.719 -2.162 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.972 -6.159 -1.040 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.089 -6.893 -1.866 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.049 -6.000 -0.109 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.897 -6.438 -0.584 1.00 0.00 N ATOM 0 H HIS A 35 -7.920 -9.308 -3.661 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.544 -8.476 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.508 -6.945 -4.267 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.956 -6.285 -3.533 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.956 -5.907 -0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.335 -7.312 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.209 -5.583 0.874 1.00 0.00 H new ATOM 507 N GLU A 36 -9.790 -9.307 -5.659 1.00 0.00 N ATOM 508 CA GLU A 36 -10.346 -9.611 -6.973 1.00 0.00 C ATOM 509 C GLU A 36 -11.433 -10.678 -6.870 1.00 0.00 C ATOM 510 O GLU A 36 -12.430 -10.634 -7.590 1.00 0.00 O ATOM 511 CB GLU A 36 -9.241 -10.083 -7.921 1.00 0.00 C ATOM 512 CG GLU A 36 -9.033 -11.588 -7.911 1.00 0.00 C ATOM 513 CD GLU A 36 -8.060 -12.049 -8.980 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.361 -11.189 -9.555 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.998 -13.268 -9.240 1.00 0.00 O ATOM 0 H GLU A 36 -8.826 -9.612 -5.527 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.792 -8.700 -7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.483 -9.765 -8.935 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.306 -9.594 -7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.663 -11.894 -6.932 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.992 -12.085 -8.059 1.00 0.00 H new ATOM 522 N ARG A 37 -11.231 -11.634 -5.969 1.00 0.00 N ATOM 523 CA ARG A 37 -12.192 -12.713 -5.773 1.00 0.00 C ATOM 524 C ARG A 37 -13.607 -12.160 -5.626 1.00 0.00 C ATOM 525 O ARG A 37 -14.574 -12.765 -6.092 1.00 0.00 O ATOM 526 CB ARG A 37 -11.823 -13.534 -4.536 1.00 0.00 C ATOM 527 CG ARG A 37 -11.992 -12.777 -3.229 1.00 0.00 C ATOM 528 CD ARG A 37 -13.399 -12.931 -2.673 1.00 0.00 C ATOM 529 NE ARG A 37 -13.803 -11.774 -1.879 1.00 0.00 N ATOM 530 CZ ARG A 37 -15.059 -11.534 -1.518 1.00 0.00 C ATOM 531 NH1 ARG A 37 -16.027 -12.365 -1.878 1.00 0.00 N ATOM 532 NH2 ARG A 37 -15.348 -10.459 -0.795 1.00 0.00 N ATOM 0 H ARG A 37 -10.411 -11.683 -5.364 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.161 -13.358 -6.651 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.441 -14.431 -4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.787 -13.863 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.269 -13.143 -2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.777 -11.721 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.101 -13.069 -3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.449 -13.829 -2.057 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.082 -11.115 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.809 -13.192 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.990 -12.178 -1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.606 -9.817 -0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.312 -10.275 -0.518 1.00 0.00 H new ATOM 546 N THR A 38 -13.722 -11.007 -4.974 1.00 0.00 N ATOM 547 CA THR A 38 -15.018 -10.374 -4.764 1.00 0.00 C ATOM 548 C THR A 38 -15.861 -10.413 -6.034 1.00 0.00 C ATOM 549 O THR A 38 -15.379 -10.094 -7.121 1.00 0.00 O ATOM 550 CB THR A 38 -14.861 -8.910 -4.311 1.00 0.00 C ATOM 551 OG1 THR A 38 -14.029 -8.844 -3.147 1.00 0.00 O ATOM 552 CG2 THR A 38 -16.216 -8.289 -4.009 1.00 0.00 C ATOM 0 H THR A 38 -12.933 -10.493 -4.582 1.00 0.00 H new ATOM 0 HA THR A 38 -15.522 -10.938 -3.979 1.00 0.00 H new ATOM 0 HB THR A 38 -14.395 -8.349 -5.122 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.103 -8.669 -3.416 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.080 -7.255 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.836 -8.314 -4.905 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.705 -8.852 -3.214 1.00 0.00 H new ATOM 560 N ASP A 39 -17.122 -10.806 -5.889 1.00 0.00 N ATOM 561 CA ASP A 39 -18.033 -10.885 -7.024 1.00 0.00 C ATOM 562 C ASP A 39 -18.840 -9.598 -7.164 1.00 0.00 C ATOM 563 O ASP A 39 -19.271 -8.996 -6.180 1.00 0.00 O ATOM 564 CB ASP A 39 -18.977 -12.078 -6.865 1.00 0.00 C ATOM 565 CG ASP A 39 -19.855 -12.288 -8.084 1.00 0.00 C ATOM 566 OD1 ASP A 39 -19.408 -12.976 -9.026 1.00 0.00 O ATOM 567 OD2 ASP A 39 -20.989 -11.766 -8.094 1.00 0.00 O ATOM 0 H ASP A 39 -17.536 -11.075 -4.996 1.00 0.00 H new ATOM 0 HA ASP A 39 -17.438 -11.020 -7.927 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -18.392 -12.979 -6.683 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -19.607 -11.925 -5.989 1.00 0.00 H new ATOM 572 N PRO A 40 -19.049 -9.163 -8.416 1.00 0.00 N ATOM 573 CA PRO A 40 -19.805 -7.943 -8.714 1.00 0.00 C ATOM 574 C PRO A 40 -21.292 -8.094 -8.414 1.00 0.00 C ATOM 575 O PRO A 40 -22.078 -8.457 -9.288 1.00 0.00 O ATOM 576 CB PRO A 40 -19.580 -7.745 -10.215 1.00 0.00 C ATOM 577 CG PRO A 40 -19.290 -9.110 -10.738 1.00 0.00 C ATOM 578 CD PRO A 40 -18.565 -9.830 -9.636 1.00 0.00 C ATOM 0 HA PRO A 40 -19.477 -7.101 -8.105 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -20.460 -7.316 -10.694 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -18.750 -7.064 -10.405 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -20.210 -9.630 -11.004 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -18.680 -9.061 -11.640 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -18.798 -10.895 -9.631 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -17.484 -9.740 -9.741 1.00 0.00 H new ATOM 586 N SER A 41 -21.671 -7.812 -7.171 1.00 0.00 N ATOM 587 CA SER A 41 -23.065 -7.920 -6.754 1.00 0.00 C ATOM 588 C SER A 41 -23.270 -7.295 -5.378 1.00 0.00 C ATOM 589 O SER A 41 -22.476 -7.507 -4.463 1.00 0.00 O ATOM 590 CB SER A 41 -23.500 -9.386 -6.731 1.00 0.00 C ATOM 591 OG SER A 41 -22.751 -10.126 -5.783 1.00 0.00 O ATOM 0 H SER A 41 -21.033 -7.507 -6.436 1.00 0.00 H new ATOM 0 HA SER A 41 -23.677 -7.378 -7.475 1.00 0.00 H new ATOM 0 HB2 SER A 41 -24.561 -9.450 -6.490 1.00 0.00 H new ATOM 0 HB3 SER A 41 -23.371 -9.822 -7.721 1.00 0.00 H new ATOM 0 HG SER A 41 -23.049 -11.059 -5.787 1.00 0.00 H new ATOM 597 N GLY A 42 -24.342 -6.521 -5.240 1.00 0.00 N ATOM 598 CA GLY A 42 -24.634 -5.876 -3.973 1.00 0.00 C ATOM 599 C GLY A 42 -25.014 -6.868 -2.891 1.00 0.00 C ATOM 600 O GLY A 42 -25.472 -7.976 -3.169 1.00 0.00 O ATOM 0 H GLY A 42 -25.014 -6.329 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -23.763 -5.306 -3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -25.448 -5.164 -4.110 1.00 0.00 H new ATOM 604 N PRO A 43 -24.820 -6.471 -1.625 1.00 0.00 N ATOM 605 CA PRO A 43 -25.138 -7.319 -0.472 1.00 0.00 C ATOM 606 C PRO A 43 -26.640 -7.507 -0.287 1.00 0.00 C ATOM 607 O PRO A 43 -27.376 -6.540 -0.092 1.00 0.00 O ATOM 608 CB PRO A 43 -24.546 -6.547 0.710 1.00 0.00 C ATOM 609 CG PRO A 43 -24.525 -5.127 0.262 1.00 0.00 C ATOM 610 CD PRO A 43 -24.277 -5.163 -1.221 1.00 0.00 C ATOM 0 HA PRO A 43 -24.738 -8.327 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -25.153 -6.670 1.607 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -23.544 -6.901 0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -25.470 -4.633 0.488 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -23.743 -4.568 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -24.781 -4.343 -1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -23.215 -5.079 -1.453 1.00 0.00 H new ATOM 618 N SER A 44 -27.087 -8.757 -0.350 1.00 0.00 N ATOM 619 CA SER A 44 -28.503 -9.071 -0.192 1.00 0.00 C ATOM 620 C SER A 44 -28.739 -9.894 1.070 1.00 0.00 C ATOM 621 O SER A 44 -27.800 -10.420 1.667 1.00 0.00 O ATOM 622 CB SER A 44 -29.017 -9.832 -1.416 1.00 0.00 C ATOM 623 OG SER A 44 -28.648 -11.199 -1.358 1.00 0.00 O ATOM 0 H SER A 44 -26.490 -9.569 -0.509 1.00 0.00 H new ATOM 0 HA SER A 44 -29.051 -8.133 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 44 -30.102 -9.747 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 44 -28.615 -9.382 -2.324 1.00 0.00 H new ATOM 0 HG SER A 44 -28.990 -11.664 -2.150 1.00 0.00 H new ATOM 629 N SER A 45 -30.002 -10.002 1.471 1.00 0.00 N ATOM 630 CA SER A 45 -30.364 -10.758 2.664 1.00 0.00 C ATOM 631 C SER A 45 -31.206 -11.977 2.300 1.00 0.00 C ATOM 632 O SER A 45 -32.096 -11.901 1.455 1.00 0.00 O ATOM 633 CB SER A 45 -31.131 -9.869 3.644 1.00 0.00 C ATOM 634 OG SER A 45 -31.302 -10.515 4.893 1.00 0.00 O ATOM 0 H SER A 45 -30.792 -9.575 0.987 1.00 0.00 H new ATOM 0 HA SER A 45 -29.445 -11.101 3.139 1.00 0.00 H new ATOM 0 HB2 SER A 45 -30.593 -8.932 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 45 -32.105 -9.617 3.225 1.00 0.00 H new ATOM 0 HG SER A 45 -31.794 -9.925 5.502 1.00 0.00 H new ATOM 640 N GLY A 46 -30.916 -13.103 2.946 1.00 0.00 N ATOM 641 CA GLY A 46 -31.654 -14.323 2.678 1.00 0.00 C ATOM 642 C GLY A 46 -32.411 -14.822 3.893 1.00 0.00 C ATOM 643 O GLY A 46 -32.514 -16.034 4.078 1.00 0.00 O ATOM 0 H GLY A 46 -30.183 -13.191 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -32.356 -14.147 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -30.963 -15.096 2.342 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 201 -4.773 -5.689 0.009 1.00 0.00 ZN