USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 6 SER OG : rot -62:sc= 0.529 USER MOD Set 1.2: A 39 ASN : amide:sc= -2.02 K(o=-1.5,f=-5.2!) USER MOD Single : A 1 ASP N :NH3+ 154:sc= 0.039 (180deg=-0.212) USER MOD Single : A 2 LYS NZ :NH3+ -143:sc= -0.647 (180deg=-2.37!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 14 TYR OH : rot 58:sc= 1.05 USER MOD Single : A 15 THR OG1 : rot 96:sc= 1.21 USER MOD Single : A 16 SER OG : rot -73:sc= 1.1 USER MOD Single : A 19 ASN : amide:sc= 0.0507 X(o=0.051,f=-0.018) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0753 USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= 1.64 (180deg=-1.41!) USER MOD Single : A 31 HIS : no HE2:sc= -5.76! C(o=-5.8!,f=-7.5!) USER MOD Single : A 44 THR OG1 : rot 38:sc= 0.378 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.448 -0.096 0.270 1.00 0.00 N ATOM 2 CA ASP A 1 1.565 0.044 -0.700 1.00 0.00 C ATOM 3 C ASP A 1 2.143 -1.341 -0.956 1.00 0.00 C ATOM 4 O ASP A 1 2.036 -2.250 -0.149 1.00 0.00 O ATOM 5 CB ASP A 1 2.664 1.000 -0.158 1.00 0.00 C ATOM 6 CG ASP A 1 2.910 0.785 1.326 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.199 -0.342 1.670 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.777 1.776 2.012 1.00 0.00 O ATOM 0 H1 ASP A 1 0.326 0.796 0.790 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.429 -0.321 -0.241 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.664 -0.861 0.940 1.00 0.00 H new ATOM 0 HA ASP A 1 1.192 0.477 -1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.591 0.839 -0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.366 2.034 -0.332 1.00 0.00 H new ATOM 15 N LYS A 2 2.726 -1.430 -2.123 1.00 0.00 N ATOM 16 CA LYS A 2 3.340 -2.694 -2.588 1.00 0.00 C ATOM 17 C LYS A 2 4.787 -2.438 -2.986 1.00 0.00 C ATOM 18 O LYS A 2 5.052 -1.561 -3.786 1.00 0.00 O ATOM 19 CB LYS A 2 2.493 -3.137 -3.775 1.00 0.00 C ATOM 20 CG LYS A 2 2.864 -4.510 -4.319 1.00 0.00 C ATOM 21 CD LYS A 2 2.338 -5.698 -3.474 1.00 0.00 C ATOM 22 CE LYS A 2 0.839 -5.984 -3.771 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.087 -5.021 -3.076 1.00 0.00 N ATOM 0 H LYS A 2 2.800 -0.657 -2.784 1.00 0.00 H new ATOM 0 HA LYS A 2 3.361 -3.467 -1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.444 -3.146 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.591 -2.402 -4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.476 -4.602 -5.334 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.950 -4.580 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.929 -6.588 -3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.465 -5.477 -2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.670 -5.932 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.599 -7.001 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.941 -5.525 -2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.395 -4.610 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.355 -4.261 -3.734 1.00 0.00 H new ATOM 37 N LEU A 3 5.677 -3.218 -2.433 1.00 0.00 N ATOM 38 CA LEU A 3 7.111 -3.030 -2.772 1.00 0.00 C ATOM 39 C LEU A 3 7.341 -3.547 -4.198 1.00 0.00 C ATOM 40 O LEU A 3 6.509 -4.254 -4.748 1.00 0.00 O ATOM 41 CB LEU A 3 7.960 -3.812 -1.705 1.00 0.00 C ATOM 42 CG LEU A 3 9.493 -3.438 -1.634 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.378 -4.260 -2.540 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.744 -1.961 -1.809 1.00 0.00 C ATOM 0 H LEU A 3 5.474 -3.967 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 3 7.411 -1.982 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.519 -3.642 -0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.875 -4.879 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 3 9.784 -3.703 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.413 -3.937 -2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.295 -5.313 -2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.065 -4.124 -3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.815 -1.764 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.369 -1.641 -2.781 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.231 -1.409 -1.022 1.00 0.00 H new ATOM 56 N ILE A 4 8.456 -3.143 -4.743 1.00 0.00 N ATOM 57 CA ILE A 4 8.808 -3.582 -6.111 1.00 0.00 C ATOM 58 C ILE A 4 10.293 -3.962 -6.138 1.00 0.00 C ATOM 59 O ILE A 4 10.631 -4.955 -6.761 1.00 0.00 O ATOM 60 CB ILE A 4 8.452 -2.437 -7.159 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.462 -1.255 -7.235 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.065 -1.934 -6.827 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.041 -0.290 -8.321 1.00 0.00 C ATOM 0 H ILE A 4 9.135 -2.528 -4.295 1.00 0.00 H new ATOM 0 HA ILE A 4 8.228 -4.460 -6.396 1.00 0.00 H new ATOM 0 HB ILE A 4 8.506 -2.884 -8.152 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.506 -0.740 -6.275 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.464 -1.633 -7.440 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.787 -1.146 -7.527 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.352 -2.755 -6.903 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.055 -1.538 -5.812 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.751 0.535 -8.370 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.020 -0.808 -9.280 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.048 0.099 -8.097 1.00 0.00 H new ATOM 75 N GLY A 5 11.111 -3.189 -5.455 1.00 0.00 N ATOM 76 CA GLY A 5 12.567 -3.487 -5.434 1.00 0.00 C ATOM 77 C GLY A 5 13.342 -2.305 -4.854 1.00 0.00 C ATOM 78 O GLY A 5 12.785 -1.468 -4.153 1.00 0.00 O ATOM 0 H GLY A 5 10.827 -2.371 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.754 -4.380 -4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.916 -3.699 -6.445 1.00 0.00 H new ATOM 82 N SER A 6 14.616 -2.274 -5.175 1.00 0.00 N ATOM 83 CA SER A 6 15.466 -1.173 -4.661 1.00 0.00 C ATOM 84 C SER A 6 15.566 -0.083 -5.713 1.00 0.00 C ATOM 85 O SER A 6 15.202 -0.272 -6.855 1.00 0.00 O ATOM 86 CB SER A 6 16.894 -1.671 -4.334 1.00 0.00 C ATOM 87 OG SER A 6 17.026 -1.414 -2.936 1.00 0.00 O ATOM 0 H SER A 6 15.091 -2.958 -5.764 1.00 0.00 H new ATOM 0 HA SER A 6 15.008 -0.791 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.011 -2.731 -4.560 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.647 -1.137 -4.913 1.00 0.00 H new ATOM 0 HG SER A 6 16.959 -0.450 -2.773 1.00 0.00 H new ATOM 93 N CYS A 7 16.064 1.044 -5.285 1.00 0.00 N ATOM 94 CA CYS A 7 16.226 2.209 -6.194 1.00 0.00 C ATOM 95 C CYS A 7 17.604 2.820 -5.944 1.00 0.00 C ATOM 96 O CYS A 7 17.744 4.020 -5.791 1.00 0.00 O ATOM 97 CB CYS A 7 15.109 3.273 -5.921 1.00 0.00 C ATOM 98 SG CYS A 7 15.257 4.794 -6.894 1.00 0.00 S ATOM 0 H CYS A 7 16.370 1.208 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 7 16.139 1.886 -7.231 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.138 2.821 -6.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.124 3.532 -4.862 1.00 0.00 H new ATOM 103 N VAL A 8 18.588 1.954 -5.902 1.00 0.00 N ATOM 104 CA VAL A 8 19.988 2.409 -5.672 1.00 0.00 C ATOM 105 C VAL A 8 20.822 2.010 -6.882 1.00 0.00 C ATOM 106 O VAL A 8 20.836 0.858 -7.279 1.00 0.00 O ATOM 107 CB VAL A 8 20.566 1.740 -4.394 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.044 2.014 -4.231 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.877 2.323 -3.190 1.00 0.00 C ATOM 0 H VAL A 8 18.477 0.947 -6.018 1.00 0.00 H new ATOM 0 HA VAL A 8 20.010 3.490 -5.535 1.00 0.00 H new ATOM 0 HB VAL A 8 20.407 0.666 -4.486 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.406 1.528 -3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.584 1.623 -5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.209 3.089 -4.157 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.273 1.862 -2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.052 3.398 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.806 2.132 -3.255 1.00 0.00 H new ATOM 119 N TRP A 9 21.501 2.987 -7.416 1.00 0.00 N ATOM 120 CA TRP A 9 22.355 2.745 -8.599 1.00 0.00 C ATOM 121 C TRP A 9 23.635 2.072 -8.117 1.00 0.00 C ATOM 122 O TRP A 9 24.704 2.647 -8.120 1.00 0.00 O ATOM 123 CB TRP A 9 22.630 4.095 -9.281 1.00 0.00 C ATOM 124 CG TRP A 9 21.295 4.507 -9.913 1.00 0.00 C ATOM 125 CD1 TRP A 9 20.215 4.993 -9.239 1.00 0.00 C ATOM 126 CD2 TRP A 9 20.996 4.416 -11.225 1.00 0.00 C ATOM 127 NE1 TRP A 9 19.324 5.162 -10.195 1.00 0.00 N ATOM 128 CE2 TRP A 9 19.690 4.847 -11.428 1.00 0.00 C ATOM 129 CE3 TRP A 9 21.765 3.981 -12.306 1.00 0.00 C ATOM 130 CZ2 TRP A 9 19.149 4.843 -12.708 1.00 0.00 C ATOM 131 CZ3 TRP A 9 21.223 3.979 -13.588 1.00 0.00 C ATOM 132 CH2 TRP A 9 19.914 4.410 -13.788 1.00 0.00 C ATOM 0 H TRP A 9 21.497 3.949 -7.076 1.00 0.00 H new ATOM 0 HA TRP A 9 21.876 2.093 -9.329 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.970 4.838 -8.560 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.411 4.003 -10.036 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.114 5.191 -8.182 1.00 0.00 H new ATOM 0 HE1 TRP A 9 18.391 5.521 -9.994 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.780 3.646 -12.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 18.134 5.176 -12.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.816 3.644 -14.426 1.00 0.00 H new ATOM 0 HH2 TRP A 9 19.492 4.408 -14.782 1.00 0.00 H new ATOM 143 N GLY A 10 23.456 0.841 -7.711 1.00 0.00 N ATOM 144 CA GLY A 10 24.583 0.017 -7.204 1.00 0.00 C ATOM 145 C GLY A 10 24.153 -0.813 -6.000 1.00 0.00 C ATOM 146 O GLY A 10 24.741 -0.719 -4.939 1.00 0.00 O ATOM 0 H GLY A 10 22.553 0.366 -7.712 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.942 -0.642 -7.995 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.415 0.664 -6.926 1.00 0.00 H new ATOM 150 N ALA A 11 23.131 -1.605 -6.212 1.00 0.00 N ATOM 151 CA ALA A 11 22.589 -2.482 -5.140 1.00 0.00 C ATOM 152 C ALA A 11 21.889 -3.684 -5.779 1.00 0.00 C ATOM 153 O ALA A 11 21.720 -3.745 -6.985 1.00 0.00 O ATOM 154 CB ALA A 11 21.599 -1.692 -4.321 1.00 0.00 C ATOM 0 H ALA A 11 22.642 -1.678 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 11 23.396 -2.836 -4.499 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.194 -2.324 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.099 -0.831 -3.877 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.788 -1.349 -4.963 1.00 0.00 H new ATOM 160 N VAL A 12 21.485 -4.587 -4.926 1.00 0.00 N ATOM 161 CA VAL A 12 20.788 -5.822 -5.373 1.00 0.00 C ATOM 162 C VAL A 12 19.325 -5.454 -5.616 1.00 0.00 C ATOM 163 O VAL A 12 18.892 -4.361 -5.290 1.00 0.00 O ATOM 164 CB VAL A 12 20.902 -6.911 -4.259 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.611 -8.304 -4.768 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.268 -6.895 -3.615 1.00 0.00 C ATOM 0 H VAL A 12 21.613 -4.516 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 12 21.232 -6.221 -6.285 1.00 0.00 H new ATOM 0 HB VAL A 12 20.143 -6.657 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.706 -9.018 -3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.597 -8.341 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.320 -8.559 -5.556 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.316 -7.664 -2.844 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.029 -7.091 -4.371 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.447 -5.918 -3.165 1.00 0.00 H new ATOM 176 N ASN A 13 18.610 -6.395 -6.177 1.00 0.00 N ATOM 177 CA ASN A 13 17.169 -6.208 -6.496 1.00 0.00 C ATOM 178 C ASN A 13 16.972 -4.815 -7.118 1.00 0.00 C ATOM 179 O ASN A 13 15.922 -4.210 -6.990 1.00 0.00 O ATOM 180 CB ASN A 13 16.329 -6.335 -5.209 1.00 0.00 C ATOM 181 CG ASN A 13 16.646 -7.609 -4.416 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.827 -8.676 -4.960 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.722 -7.565 -3.119 1.00 0.00 N ATOM 0 H ASN A 13 18.980 -7.311 -6.433 1.00 0.00 H new ATOM 0 HA ASN A 13 16.845 -6.972 -7.202 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.507 -5.465 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.271 -6.328 -5.469 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.929 -8.413 -2.591 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.575 -6.682 -2.629 1.00 0.00 H new ATOM 190 N TYR A 14 18.019 -4.364 -7.767 1.00 0.00 N ATOM 191 CA TYR A 14 18.002 -3.037 -8.426 1.00 0.00 C ATOM 192 C TYR A 14 16.777 -2.925 -9.337 1.00 0.00 C ATOM 193 O TYR A 14 16.418 -3.880 -10.000 1.00 0.00 O ATOM 194 CB TYR A 14 19.340 -2.906 -9.205 1.00 0.00 C ATOM 195 CG TYR A 14 19.408 -1.673 -10.128 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.315 -0.383 -9.638 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.582 -1.855 -11.487 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.395 0.701 -10.491 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.661 -0.774 -12.335 1.00 0.00 C ATOM 200 CZ TYR A 14 19.568 0.507 -11.844 1.00 0.00 C ATOM 201 OH TYR A 14 19.645 1.564 -12.725 1.00 0.00 O ATOM 0 H TYR A 14 18.896 -4.875 -7.865 1.00 0.00 H new ATOM 0 HA TYR A 14 17.922 -2.222 -7.706 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.162 -2.858 -8.490 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.490 -3.804 -9.804 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.179 -0.221 -8.579 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.657 -2.855 -11.887 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.322 1.703 -10.096 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.797 -0.933 -13.395 1.00 0.00 H new ATOM 0 HH TYR A 14 20.383 2.154 -12.464 1.00 0.00 H new ATOM 211 N THR A 15 16.186 -1.757 -9.329 1.00 0.00 N ATOM 212 CA THR A 15 14.995 -1.540 -10.176 1.00 0.00 C ATOM 213 C THR A 15 15.423 -1.031 -11.548 1.00 0.00 C ATOM 214 O THR A 15 15.391 -1.793 -12.490 1.00 0.00 O ATOM 215 CB THR A 15 14.090 -0.542 -9.444 1.00 0.00 C ATOM 216 OG1 THR A 15 13.504 -1.311 -8.412 1.00 0.00 O ATOM 217 CG2 THR A 15 12.876 -0.093 -10.211 1.00 0.00 C ATOM 0 H THR A 15 16.481 -0.954 -8.773 1.00 0.00 H new ATOM 0 HA THR A 15 14.446 -2.467 -10.343 1.00 0.00 H new ATOM 0 HB THR A 15 14.701 0.326 -9.195 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.020 -1.198 -7.586 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.303 0.610 -9.607 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.189 0.393 -11.135 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.255 -0.957 -10.448 1.00 0.00 H new ATOM 225 N SER A 16 15.802 0.219 -11.639 1.00 0.00 N ATOM 226 CA SER A 16 16.241 0.848 -12.926 1.00 0.00 C ATOM 227 C SER A 16 15.008 1.389 -13.640 1.00 0.00 C ATOM 228 O SER A 16 15.078 2.419 -14.284 1.00 0.00 O ATOM 229 CB SER A 16 17.029 -0.183 -13.894 1.00 0.00 C ATOM 230 OG SER A 16 16.392 -0.266 -15.167 1.00 0.00 O ATOM 0 H SER A 16 15.826 0.855 -10.842 1.00 0.00 H new ATOM 0 HA SER A 16 16.943 1.648 -12.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.061 0.144 -14.019 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.061 -1.170 -13.433 1.00 0.00 H new ATOM 0 HG SER A 16 15.558 -0.774 -15.083 1.00 0.00 H new ATOM 236 N ASP A 17 13.923 0.677 -13.522 1.00 0.00 N ATOM 237 CA ASP A 17 12.651 1.080 -14.155 1.00 0.00 C ATOM 238 C ASP A 17 11.495 0.854 -13.186 1.00 0.00 C ATOM 239 O ASP A 17 10.733 -0.072 -13.335 1.00 0.00 O ATOM 240 CB ASP A 17 12.586 0.246 -15.463 1.00 0.00 C ATOM 241 CG ASP A 17 12.790 -1.263 -15.227 1.00 0.00 C ATOM 242 OD1 ASP A 17 11.825 -1.965 -14.977 1.00 0.00 O ATOM 243 OD2 ASP A 17 13.955 -1.606 -15.315 1.00 0.00 O ATOM 0 H ASP A 17 13.871 -0.194 -12.995 1.00 0.00 H new ATOM 0 HA ASP A 17 12.583 2.140 -14.400 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.620 0.406 -15.941 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.347 0.606 -16.155 1.00 0.00 H new ATOM 248 N CYS A 18 11.393 1.707 -12.197 1.00 0.00 N ATOM 249 CA CYS A 18 10.301 1.579 -11.186 1.00 0.00 C ATOM 250 C CYS A 18 8.997 1.246 -11.917 1.00 0.00 C ATOM 251 O CYS A 18 8.509 0.128 -11.855 1.00 0.00 O ATOM 252 CB CYS A 18 10.265 2.922 -10.412 1.00 0.00 C ATOM 253 SG CYS A 18 9.651 2.955 -8.712 1.00 0.00 S ATOM 0 H CYS A 18 12.026 2.493 -12.047 1.00 0.00 H new ATOM 0 HA CYS A 18 10.458 0.774 -10.468 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.280 3.319 -10.400 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.658 3.617 -10.992 1.00 0.00 H new ATOM 258 N ASN A 19 8.464 2.228 -12.607 1.00 0.00 N ATOM 259 CA ASN A 19 7.202 2.019 -13.364 1.00 0.00 C ATOM 260 C ASN A 19 7.296 0.718 -14.151 1.00 0.00 C ATOM 261 O ASN A 19 6.285 0.109 -14.414 1.00 0.00 O ATOM 262 CB ASN A 19 6.958 3.160 -14.340 1.00 0.00 C ATOM 263 CG ASN A 19 5.438 3.333 -14.555 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.981 4.411 -14.858 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.596 2.350 -14.425 1.00 0.00 N ATOM 0 H ASN A 19 8.856 3.167 -12.674 1.00 0.00 H new ATOM 0 HA ASN A 19 6.378 1.979 -12.651 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.389 4.083 -13.953 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.450 2.952 -15.290 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.600 2.508 -14.577 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.932 1.421 -14.171 1.00 0.00 H new ATOM 272 N GLY A 20 8.501 0.356 -14.494 1.00 0.00 N ATOM 273 CA GLY A 20 8.746 -0.893 -15.261 1.00 0.00 C ATOM 274 C GLY A 20 8.421 -2.102 -14.389 1.00 0.00 C ATOM 275 O GLY A 20 7.522 -2.856 -14.702 1.00 0.00 O ATOM 0 H GLY A 20 9.343 0.886 -14.269 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.131 -0.905 -16.161 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.786 -0.935 -15.585 1.00 0.00 H new ATOM 279 N GLU A 21 9.149 -2.255 -13.317 1.00 0.00 N ATOM 280 CA GLU A 21 8.937 -3.391 -12.376 1.00 0.00 C ATOM 281 C GLU A 21 7.462 -3.448 -11.976 1.00 0.00 C ATOM 282 O GLU A 21 6.891 -4.509 -11.819 1.00 0.00 O ATOM 283 CB GLU A 21 9.778 -3.194 -11.122 1.00 0.00 C ATOM 284 CG GLU A 21 9.728 -4.483 -10.224 1.00 0.00 C ATOM 285 CD GLU A 21 10.664 -5.634 -10.643 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.841 -5.368 -10.811 1.00 0.00 O ATOM 287 OE2 GLU A 21 10.132 -6.737 -10.752 1.00 0.00 O ATOM 0 H GLU A 21 9.902 -1.622 -13.048 1.00 0.00 H new ATOM 0 HA GLU A 21 9.230 -4.318 -12.868 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.809 -2.975 -11.398 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.409 -2.336 -10.560 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.970 -4.198 -9.200 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.704 -4.858 -10.217 1.00 0.00 H new ATOM 294 N CYS A 22 6.884 -2.290 -11.824 1.00 0.00 N ATOM 295 CA CYS A 22 5.452 -2.220 -11.431 1.00 0.00 C ATOM 296 C CYS A 22 4.600 -2.642 -12.620 1.00 0.00 C ATOM 297 O CYS A 22 3.634 -3.367 -12.450 1.00 0.00 O ATOM 298 CB CYS A 22 5.120 -0.793 -10.974 1.00 0.00 C ATOM 299 SG CYS A 22 5.269 -0.460 -9.196 1.00 0.00 S ATOM 0 H CYS A 22 7.343 -1.389 -11.955 1.00 0.00 H new ATOM 0 HA CYS A 22 5.244 -2.893 -10.600 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.774 -0.103 -11.507 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.099 -0.565 -11.280 1.00 0.00 H new ATOM 304 N LEU A 23 4.959 -2.176 -13.789 1.00 0.00 N ATOM 305 CA LEU A 23 4.220 -2.525 -15.023 1.00 0.00 C ATOM 306 C LEU A 23 4.348 -4.033 -15.225 1.00 0.00 C ATOM 307 O LEU A 23 3.464 -4.661 -15.774 1.00 0.00 O ATOM 308 CB LEU A 23 4.851 -1.792 -16.208 1.00 0.00 C ATOM 309 CG LEU A 23 4.207 -0.414 -16.484 1.00 0.00 C ATOM 310 CD1 LEU A 23 5.073 0.324 -17.478 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.840 -0.602 -17.100 1.00 0.00 C ATOM 0 H LEU A 23 5.754 -1.554 -13.935 1.00 0.00 H new ATOM 0 HA LEU A 23 3.171 -2.238 -14.946 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.916 -1.657 -16.018 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.762 -2.412 -17.100 1.00 0.00 H new ATOM 0 HG LEU A 23 4.117 0.141 -15.550 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.636 1.300 -17.687 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.072 0.455 -17.063 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.136 -0.250 -18.402 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.391 0.372 -17.292 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.936 -1.149 -18.038 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.206 -1.165 -16.415 1.00 0.00 H new ATOM 323 N LEU A 24 5.464 -4.554 -14.771 1.00 0.00 N ATOM 324 CA LEU A 24 5.750 -6.008 -14.884 1.00 0.00 C ATOM 325 C LEU A 24 4.709 -6.794 -14.079 1.00 0.00 C ATOM 326 O LEU A 24 4.350 -7.905 -14.415 1.00 0.00 O ATOM 327 CB LEU A 24 7.179 -6.203 -14.359 1.00 0.00 C ATOM 328 CG LEU A 24 8.110 -6.661 -15.499 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.548 -6.597 -15.045 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.793 -8.084 -15.891 1.00 0.00 C ATOM 0 H LEU A 24 6.201 -4.014 -14.318 1.00 0.00 H new ATOM 0 HA LEU A 24 5.685 -6.376 -15.908 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.547 -5.270 -13.932 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.182 -6.943 -13.559 1.00 0.00 H new ATOM 0 HG LEU A 24 7.958 -6.001 -16.353 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.200 -6.922 -15.856 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.797 -5.573 -14.768 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.687 -7.250 -14.183 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.457 -8.396 -16.697 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.934 -8.738 -15.031 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.759 -8.147 -16.229 1.00 0.00 H new ATOM 342 N ARG A 25 4.293 -6.185 -13.005 1.00 0.00 N ATOM 343 CA ARG A 25 3.256 -6.797 -12.113 1.00 0.00 C ATOM 344 C ARG A 25 1.873 -6.235 -12.422 1.00 0.00 C ATOM 345 O ARG A 25 0.951 -6.422 -11.647 1.00 0.00 O ATOM 346 CB ARG A 25 3.494 -6.508 -10.616 1.00 0.00 C ATOM 347 CG ARG A 25 4.667 -7.264 -10.021 1.00 0.00 C ATOM 348 CD ARG A 25 5.787 -6.253 -9.785 1.00 0.00 C ATOM 349 NE ARG A 25 6.653 -6.756 -8.694 1.00 0.00 N ATOM 350 CZ ARG A 25 7.867 -7.073 -9.011 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.021 -8.031 -9.860 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.850 -6.414 -8.484 1.00 0.00 N ATOM 0 H ARG A 25 4.631 -5.273 -12.698 1.00 0.00 H new ATOM 0 HA ARG A 25 3.324 -7.868 -12.304 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.660 -5.439 -10.485 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.592 -6.761 -10.060 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.380 -7.744 -9.086 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.998 -8.053 -10.696 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.369 -6.113 -10.696 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.370 -5.281 -9.520 1.00 0.00 H new ATOM 0 HE ARG A 25 6.309 -6.848 -7.738 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.205 -8.503 -10.250 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.959 -8.317 -10.141 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.662 -5.656 -7.828 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.812 -6.653 -8.725 1.00 0.00 H new ATOM 366 N GLY A 26 1.765 -5.573 -13.545 1.00 0.00 N ATOM 367 CA GLY A 26 0.460 -4.979 -13.954 1.00 0.00 C ATOM 368 C GLY A 26 -0.084 -4.065 -12.863 1.00 0.00 C ATOM 369 O GLY A 26 -1.284 -3.910 -12.713 1.00 0.00 O ATOM 0 H GLY A 26 2.531 -5.418 -14.200 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.586 -4.415 -14.878 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.257 -5.773 -14.161 1.00 0.00 H new ATOM 373 N TYR A 27 0.833 -3.477 -12.134 1.00 0.00 N ATOM 374 CA TYR A 27 0.420 -2.563 -11.043 1.00 0.00 C ATOM 375 C TYR A 27 -0.022 -1.214 -11.609 1.00 0.00 C ATOM 376 O TYR A 27 0.017 -0.981 -12.800 1.00 0.00 O ATOM 377 CB TYR A 27 1.590 -2.347 -10.066 1.00 0.00 C ATOM 378 CG TYR A 27 1.829 -3.547 -9.123 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.789 -4.342 -8.668 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.111 -3.833 -8.685 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.029 -5.384 -7.805 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.345 -4.882 -7.817 1.00 0.00 C ATOM 383 CZ TYR A 27 2.298 -5.664 -7.370 1.00 0.00 C ATOM 384 OH TYR A 27 2.486 -6.698 -6.479 1.00 0.00 O ATOM 0 H TYR A 27 1.839 -3.594 -12.251 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.418 -3.017 -10.515 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.499 -2.155 -10.636 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.395 -1.457 -9.468 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.220 -4.141 -8.995 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.938 -3.228 -9.026 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.204 -5.992 -7.464 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.352 -5.092 -7.486 1.00 0.00 H new ATOM 0 HH TYR A 27 3.439 -6.776 -6.264 1.00 0.00 H new ATOM 394 N LYS A 28 -0.439 -0.369 -10.707 1.00 0.00 N ATOM 395 CA LYS A 28 -0.911 0.994 -11.070 1.00 0.00 C ATOM 396 C LYS A 28 0.290 1.863 -11.446 1.00 0.00 C ATOM 397 O LYS A 28 0.192 2.721 -12.303 1.00 0.00 O ATOM 398 CB LYS A 28 -1.695 1.557 -9.825 1.00 0.00 C ATOM 399 CG LYS A 28 -3.041 0.762 -9.662 1.00 0.00 C ATOM 400 CD LYS A 28 -3.267 0.135 -8.242 1.00 0.00 C ATOM 401 CE LYS A 28 -4.130 1.038 -7.308 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.440 2.318 -6.975 1.00 0.00 N ATOM 0 H LYS A 28 -0.472 -0.574 -9.708 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.574 0.984 -11.935 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.089 1.460 -8.924 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.900 2.619 -9.958 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.872 1.432 -9.884 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.068 -0.036 -10.404 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.753 -0.834 -8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.300 -0.045 -7.772 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.082 1.255 -7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.355 0.498 -6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.372 2.417 -5.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.485 2.315 -7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.982 3.116 -7.364 1.00 0.00 H new ATOM 416 N GLY A 29 1.390 1.598 -10.786 1.00 0.00 N ATOM 417 CA GLY A 29 2.638 2.364 -11.043 1.00 0.00 C ATOM 418 C GLY A 29 3.591 2.240 -9.868 1.00 0.00 C ATOM 419 O GLY A 29 3.271 1.572 -8.911 1.00 0.00 O ATOM 0 H GLY A 29 1.472 0.874 -10.072 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.118 1.994 -11.949 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.398 3.413 -11.215 1.00 0.00 H new ATOM 423 N GLY A 30 4.732 2.871 -9.990 1.00 0.00 N ATOM 424 CA GLY A 30 5.745 2.834 -8.908 1.00 0.00 C ATOM 425 C GLY A 30 6.680 4.029 -9.030 1.00 0.00 C ATOM 426 O GLY A 30 6.838 4.598 -10.098 1.00 0.00 O ATOM 0 H GLY A 30 5.002 3.417 -10.808 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.252 2.845 -7.936 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.316 1.907 -8.965 1.00 0.00 H new ATOM 430 N HIS A 31 7.277 4.354 -7.914 1.00 0.00 N ATOM 431 CA HIS A 31 8.217 5.505 -7.858 1.00 0.00 C ATOM 432 C HIS A 31 9.229 5.292 -6.730 1.00 0.00 C ATOM 433 O HIS A 31 8.952 4.560 -5.787 1.00 0.00 O ATOM 434 CB HIS A 31 7.400 6.803 -7.603 1.00 0.00 C ATOM 435 CG HIS A 31 6.802 6.859 -6.167 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.537 7.047 -5.897 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.410 6.738 -4.908 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.319 7.052 -4.617 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.459 6.864 -4.027 1.00 0.00 N ATOM 0 H HIS A 31 7.150 3.863 -7.029 1.00 0.00 H new ATOM 0 HA HIS A 31 8.758 5.590 -8.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.043 7.669 -7.759 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.592 6.869 -8.332 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.812 7.174 -6.603 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.459 6.573 -4.709 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.364 7.188 -4.132 1.00 0.00 H new ATOM 448 N CYS A 32 10.352 5.956 -6.856 1.00 0.00 N ATOM 449 CA CYS A 32 11.395 5.823 -5.814 1.00 0.00 C ATOM 450 C CYS A 32 10.970 6.691 -4.635 1.00 0.00 C ATOM 451 O CYS A 32 10.286 7.688 -4.798 1.00 0.00 O ATOM 452 CB CYS A 32 12.725 6.286 -6.388 1.00 0.00 C ATOM 453 SG CYS A 32 13.446 5.232 -7.667 1.00 0.00 S ATOM 0 H CYS A 32 10.583 6.577 -7.631 1.00 0.00 H new ATOM 0 HA CYS A 32 11.512 4.791 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.591 7.286 -6.802 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.441 6.372 -5.570 1.00 0.00 H new ATOM 458 N GLY A 33 11.384 6.249 -3.473 1.00 0.00 N ATOM 459 CA GLY A 33 11.058 6.978 -2.223 1.00 0.00 C ATOM 460 C GLY A 33 11.406 8.459 -2.341 1.00 0.00 C ATOM 461 O GLY A 33 12.285 8.825 -3.101 1.00 0.00 O ATOM 0 H GLY A 33 11.940 5.404 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.997 6.868 -2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.605 6.538 -1.389 1.00 0.00 H new ATOM 520 N VAL A 38 16.363 5.049 -2.075 1.00 0.00 N ATOM 521 CA VAL A 38 17.230 3.834 -1.928 1.00 0.00 C ATOM 522 C VAL A 38 16.359 2.631 -2.322 1.00 0.00 C ATOM 523 O VAL A 38 16.854 1.539 -2.551 1.00 0.00 O ATOM 524 CB VAL A 38 17.793 3.677 -0.415 1.00 0.00 C ATOM 525 CG1 VAL A 38 17.022 2.695 0.443 1.00 0.00 C ATOM 526 CG2 VAL A 38 19.240 3.260 -0.350 1.00 0.00 C ATOM 0 HA VAL A 38 18.110 3.911 -2.566 1.00 0.00 H new ATOM 0 HB VAL A 38 17.666 4.685 -0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 38 17.467 2.653 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.984 3.019 0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.059 1.706 -0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 38 19.548 3.175 0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 38 19.364 2.297 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.857 4.007 -0.851 1.00 0.00 H new ATOM 536 N ASN A 39 15.066 2.850 -2.371 1.00 0.00 N ATOM 537 CA ASN A 39 14.115 1.782 -2.753 1.00 0.00 C ATOM 538 C ASN A 39 12.945 2.363 -3.517 1.00 0.00 C ATOM 539 O ASN A 39 12.636 3.539 -3.402 1.00 0.00 O ATOM 540 CB ASN A 39 13.548 1.047 -1.528 1.00 0.00 C ATOM 541 CG ASN A 39 14.530 -0.064 -1.175 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.547 0.134 -0.550 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.277 -1.272 -1.567 1.00 0.00 N ATOM 0 H ASN A 39 14.630 3.747 -2.156 1.00 0.00 H new ATOM 0 HA ASN A 39 14.675 1.079 -3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.426 1.733 -0.690 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.563 0.635 -1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.927 -2.026 -1.347 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.427 -1.469 -2.096 1.00 0.00 H new ATOM 550 N CYS A 40 12.318 1.491 -4.268 1.00 0.00 N ATOM 551 CA CYS A 40 11.153 1.925 -5.071 1.00 0.00 C ATOM 552 C CYS A 40 9.937 1.153 -4.573 1.00 0.00 C ATOM 553 O CYS A 40 10.057 0.039 -4.088 1.00 0.00 O ATOM 554 CB CYS A 40 11.455 1.642 -6.553 1.00 0.00 C ATOM 555 SG CYS A 40 11.344 3.101 -7.618 1.00 0.00 S ATOM 0 H CYS A 40 12.567 0.506 -4.354 1.00 0.00 H new ATOM 0 HA CYS A 40 10.952 2.991 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.457 1.220 -6.635 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.760 0.885 -6.917 1.00 0.00 H new ATOM 560 N TRP A 41 8.804 1.795 -4.712 1.00 0.00 N ATOM 561 CA TRP A 41 7.524 1.178 -4.275 1.00 0.00 C ATOM 562 C TRP A 41 6.497 1.370 -5.373 1.00 0.00 C ATOM 563 O TRP A 41 6.728 2.128 -6.302 1.00 0.00 O ATOM 564 CB TRP A 41 7.018 1.839 -2.981 1.00 0.00 C ATOM 565 CG TRP A 41 8.069 1.615 -1.885 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.304 2.185 -1.857 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.932 0.810 -0.811 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.839 1.683 -0.765 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.100 0.848 -0.060 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.866 0.015 -0.395 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.215 0.094 1.102 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.974 -0.739 0.768 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.150 -0.701 1.519 1.00 0.00 C ATOM 0 H TRP A 41 8.715 2.728 -5.114 1.00 0.00 H new ATOM 0 HA TRP A 41 7.683 0.117 -4.081 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.854 2.905 -3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.061 1.409 -2.684 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.739 2.880 -2.560 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.786 1.929 -0.476 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.956 -0.015 -0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.127 0.124 1.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.147 -1.355 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.234 -1.287 2.422 1.00 0.00 H new ATOM 584 N CYS A 42 5.394 0.684 -5.228 1.00 0.00 N ATOM 585 CA CYS A 42 4.328 0.797 -6.239 1.00 0.00 C ATOM 586 C CYS A 42 3.268 1.762 -5.681 1.00 0.00 C ATOM 587 O CYS A 42 3.186 2.007 -4.492 1.00 0.00 O ATOM 588 CB CYS A 42 3.816 -0.630 -6.522 1.00 0.00 C ATOM 589 SG CYS A 42 3.542 -0.985 -8.280 1.00 0.00 S ATOM 0 H CYS A 42 5.195 0.054 -4.451 1.00 0.00 H new ATOM 0 HA CYS A 42 4.656 1.210 -7.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.535 -1.347 -6.125 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.882 -0.783 -5.982 1.00 0.00 H new ATOM 594 N GLU A 43 2.462 2.267 -6.562 1.00 0.00 N ATOM 595 CA GLU A 43 1.391 3.235 -6.255 1.00 0.00 C ATOM 596 C GLU A 43 0.066 2.494 -6.131 1.00 0.00 C ATOM 597 O GLU A 43 -0.904 2.813 -6.800 1.00 0.00 O ATOM 598 CB GLU A 43 1.375 4.275 -7.428 1.00 0.00 C ATOM 599 CG GLU A 43 1.359 5.757 -6.965 1.00 0.00 C ATOM 600 CD GLU A 43 2.770 6.367 -6.799 1.00 0.00 C ATOM 601 OE1 GLU A 43 3.693 5.996 -7.514 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.911 7.228 -5.945 1.00 0.00 O ATOM 0 H GLU A 43 2.512 2.026 -7.552 1.00 0.00 H new ATOM 0 HA GLU A 43 1.558 3.752 -5.310 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.251 4.112 -8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.499 4.091 -8.050 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.799 6.349 -7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.828 5.827 -6.016 1.00 0.00 H new ATOM 609 N THR A 44 0.068 1.526 -5.261 1.00 0.00 N ATOM 610 CA THR A 44 -1.169 0.726 -5.054 1.00 0.00 C ATOM 611 C THR A 44 -2.041 1.386 -3.984 1.00 0.00 C ATOM 612 O THR A 44 -3.203 1.564 -4.313 1.00 0.00 O ATOM 613 CB THR A 44 -0.770 -0.712 -4.638 1.00 0.00 C ATOM 614 OG1 THR A 44 0.018 -0.590 -3.461 1.00 0.00 O ATOM 615 CG2 THR A 44 0.182 -1.307 -5.644 1.00 0.00 C ATOM 616 OXT THR A 44 -1.487 1.654 -2.930 1.00 0.00 O ATOM 0 H THR A 44 0.867 1.255 -4.687 1.00 0.00 H new ATOM 0 HA THR A 44 -1.747 0.680 -5.977 1.00 0.00 H new ATOM 0 HB THR A 44 -1.673 -1.314 -4.533 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.349 0.120 -2.894 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.452 -2.317 -5.336 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.297 -1.342 -6.622 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.081 -0.693 -5.702 1.00 0.00 H new