USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -117:sc= 0.453 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.102) USER MOD Single : A 22 GLN : amide:sc= -0.945 X(o=-0.94,f=-1.2!) USER MOD Single : A 24 MET CE :methyl -141:sc= -2.11 (180deg=-3.8!) USER MOD Single : A 27 ASN : amide:sc= -0.885 K(o=-0.89,f=-4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 68:sc= -1.23! USER MOD Single : A 42 CYS SG : rot -173:sc= 0.437 USER MOD Single : A 43 ASN : amide:sc= 0.82 K(o=0.82,f=-0.014) USER MOD Single : A 49 LYS NZ :NH3+ 140:sc= -0.376 (180deg=-1.44) USER MOD Single : A 50 GLN : amide:sc= -3.19 K(o=-3.2,f=-5!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.4 USER MOD Single : A 55 LYS NZ :NH3+ -124:sc= -0.0218 (180deg=-1.66) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.460 5.459 8.803 1.00 0.00 N ATOM 89 CA PRO A 7 6.087 5.873 9.108 1.00 0.00 C ATOM 90 C PRO A 7 6.006 7.330 9.550 1.00 0.00 C ATOM 91 O PRO A 7 6.673 7.737 10.502 1.00 0.00 O ATOM 92 CB PRO A 7 5.682 4.943 10.254 1.00 0.00 C ATOM 93 CG PRO A 7 6.967 4.556 10.900 1.00 0.00 C ATOM 94 CD PRO A 7 7.987 4.509 9.797 1.00 0.00 C ATOM 0 HA PRO A 7 5.437 5.804 8.236 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.021 5.448 10.959 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.146 4.069 9.884 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.252 5.278 11.665 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.880 3.588 11.393 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.975 4.804 10.151 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.084 3.506 9.382 1.00 0.00 H new ATOM 102 N ILE A 8 5.185 8.110 8.854 1.00 0.00 N ATOM 103 CA ILE A 8 5.017 9.521 9.177 1.00 0.00 C ATOM 104 C ILE A 8 3.748 9.751 9.991 1.00 0.00 C ATOM 105 O ILE A 8 2.676 9.257 9.643 1.00 0.00 O ATOM 106 CB ILE A 8 4.960 10.387 7.904 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.156 10.082 7.000 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.929 11.864 8.269 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.493 10.292 7.675 1.00 0.00 C ATOM 0 H ILE A 8 4.626 7.788 8.063 1.00 0.00 H new ATOM 0 HA ILE A 8 5.884 9.815 9.768 1.00 0.00 H new ATOM 0 HB ILE A 8 4.046 10.148 7.360 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.089 9.049 6.659 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.102 10.715 6.114 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.889 12.463 7.359 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.049 12.070 8.878 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.827 12.119 8.832 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.295 10.057 6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.581 11.331 7.992 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.568 9.640 8.545 1.00 0.00 H new ATOM 121 N CYS A 9 3.878 10.506 11.077 1.00 0.00 N ATOM 122 CA CYS A 9 2.743 10.804 11.942 1.00 0.00 C ATOM 123 C CYS A 9 2.516 12.310 12.044 1.00 0.00 C ATOM 124 O CYS A 9 3.436 13.102 11.841 1.00 0.00 O ATOM 125 CB CYS A 9 2.969 10.216 13.336 1.00 0.00 C ATOM 126 SG CYS A 9 2.745 8.410 13.427 1.00 0.00 S ATOM 0 H CYS A 9 4.759 10.923 11.379 1.00 0.00 H new ATOM 0 HA CYS A 9 1.855 10.350 11.503 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.979 10.463 13.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.282 10.692 14.035 1.00 0.00 H new ATOM 131 N LYS A 10 1.285 12.697 12.359 1.00 0.00 N ATOM 132 CA LYS A 10 0.936 14.107 12.490 1.00 0.00 C ATOM 133 C LYS A 10 0.434 14.415 13.897 1.00 0.00 C ATOM 134 O LYS A 10 -0.262 13.605 14.509 1.00 0.00 O ATOM 135 CB LYS A 10 -0.131 14.487 11.461 1.00 0.00 C ATOM 136 CG LYS A 10 -1.475 13.823 11.707 1.00 0.00 C ATOM 137 CD LYS A 10 -2.205 13.544 10.403 1.00 0.00 C ATOM 138 CE LYS A 10 -3.666 13.196 10.646 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.019 11.863 10.086 1.00 0.00 N ATOM 0 H LYS A 10 0.512 12.054 12.528 1.00 0.00 H new ATOM 0 HA LYS A 10 1.834 14.697 12.307 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.263 15.569 11.469 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.222 14.216 10.466 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.327 12.889 12.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.089 14.465 12.339 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.141 14.418 9.755 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.716 12.722 9.880 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.868 13.205 11.717 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.301 13.959 10.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.022 11.663 10.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.850 11.862 9.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.431 11.131 10.534 1.00 0.00 H new ATOM 153 N SER A 11 0.791 15.591 14.404 1.00 0.00 N ATOM 154 CA SER A 11 0.378 16.005 15.740 1.00 0.00 C ATOM 155 C SER A 11 0.238 17.522 15.819 1.00 0.00 C ATOM 156 O SER A 11 0.960 18.259 15.147 1.00 0.00 O ATOM 157 CB SER A 11 1.388 15.519 16.782 1.00 0.00 C ATOM 158 OG SER A 11 0.733 14.905 17.878 1.00 0.00 O ATOM 0 H SER A 11 1.365 16.274 13.910 1.00 0.00 H new ATOM 0 HA SER A 11 -0.593 15.557 15.949 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.077 14.810 16.323 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.984 16.360 17.135 1.00 0.00 H new ATOM 0 HG SER A 11 1.400 14.601 18.529 1.00 0.00 H new ATOM 164 N ARG A 12 -0.696 17.981 16.646 1.00 0.00 N ATOM 165 CA ARG A 12 -0.933 19.409 16.813 1.00 0.00 C ATOM 166 C ARG A 12 -0.168 19.950 18.017 1.00 0.00 C ATOM 167 O ARG A 12 -0.240 19.393 19.113 1.00 0.00 O ATOM 168 CB ARG A 12 -2.429 19.684 16.981 1.00 0.00 C ATOM 169 CG ARG A 12 -3.298 18.969 15.959 1.00 0.00 C ATOM 170 CD ARG A 12 -4.775 19.107 16.290 1.00 0.00 C ATOM 171 NE ARG A 12 -5.523 19.735 15.205 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.850 19.794 15.164 1.00 0.00 C ATOM 173 NH1 ARG A 12 -7.570 19.266 16.143 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.458 20.383 14.142 1.00 0.00 N ATOM 0 H ARG A 12 -1.301 17.384 17.211 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.575 19.918 15.918 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.735 19.380 17.982 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.603 20.757 16.906 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.107 19.378 14.967 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.029 17.913 15.926 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.194 18.122 16.496 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.889 19.698 17.199 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.998 20.151 14.436 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.106 18.813 16.930 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.588 19.313 16.109 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.907 20.791 13.387 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.477 20.428 14.112 1.00 0.00 H new ATOM 188 N SER A 13 0.566 21.038 17.806 1.00 0.00 N ATOM 189 CA SER A 13 1.348 21.651 18.873 1.00 0.00 C ATOM 190 C SER A 13 0.834 23.053 19.186 1.00 0.00 C ATOM 191 O SER A 13 0.320 23.749 18.310 1.00 0.00 O ATOM 192 CB SER A 13 2.825 21.714 18.479 1.00 0.00 C ATOM 193 OG SER A 13 3.651 21.876 19.619 1.00 0.00 O ATOM 0 H SER A 13 0.635 21.513 16.906 1.00 0.00 H new ATOM 0 HA SER A 13 1.243 21.036 19.767 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.103 20.802 17.951 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.985 22.543 17.789 1.00 0.00 H new ATOM 0 HG SER A 13 4.125 22.732 19.561 1.00 0.00 H new ATOM 199 N HIS A 14 0.976 23.461 20.444 1.00 0.00 N ATOM 200 CA HIS A 14 0.527 24.780 20.875 1.00 0.00 C ATOM 201 C HIS A 14 1.470 25.868 20.370 1.00 0.00 C ATOM 202 O HIS A 14 2.345 25.608 19.543 1.00 0.00 O ATOM 203 CB HIS A 14 0.434 24.837 22.400 1.00 0.00 C ATOM 204 CG HIS A 14 -0.899 25.299 22.902 1.00 0.00 C ATOM 205 ND1 HIS A 14 -1.131 26.582 23.351 1.00 0.00 N ATOM 206 CD2 HIS A 14 -2.076 24.642 23.023 1.00 0.00 C ATOM 207 CE1 HIS A 14 -2.392 26.693 23.728 1.00 0.00 C ATOM 208 NE2 HIS A 14 -2.987 25.530 23.539 1.00 0.00 N ATOM 0 H HIS A 14 1.398 22.897 21.182 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.462 24.956 20.451 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.643 23.847 22.806 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.207 25.506 22.778 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.264 23.611 22.762 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.857 27.584 24.124 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.965 25.324 23.743 1.00 0.00 H new ATOM 216 N GLU A 15 1.286 27.084 20.872 1.00 0.00 N ATOM 217 CA GLU A 15 2.120 28.211 20.469 1.00 0.00 C ATOM 218 C GLU A 15 1.837 28.608 19.023 1.00 0.00 C ATOM 219 O GLU A 15 1.189 29.622 18.762 1.00 0.00 O ATOM 220 CB GLU A 15 3.601 27.862 20.633 1.00 0.00 C ATOM 221 CG GLU A 15 4.315 28.712 21.670 1.00 0.00 C ATOM 222 CD GLU A 15 4.070 28.232 23.088 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.579 27.148 23.442 1.00 0.00 O ATOM 224 OE2 GLU A 15 3.371 28.939 23.842 1.00 0.00 O ATOM 0 H GLU A 15 0.567 27.315 21.558 1.00 0.00 H new ATOM 0 HA GLU A 15 1.880 29.057 21.113 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.689 26.812 20.913 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.102 27.979 19.672 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.386 28.702 21.467 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.983 29.746 21.578 1.00 0.00 H new ATOM 231 N TYR A 16 2.328 27.802 18.088 1.00 0.00 N ATOM 232 CA TYR A 16 2.131 28.070 16.668 1.00 0.00 C ATOM 233 C TYR A 16 0.873 27.378 16.153 1.00 0.00 C ATOM 234 O TYR A 16 0.878 26.773 15.081 1.00 0.00 O ATOM 235 CB TYR A 16 3.348 27.604 15.867 1.00 0.00 C ATOM 236 CG TYR A 16 3.750 28.560 14.766 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.468 29.715 15.050 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.411 28.309 13.442 1.00 0.00 C ATOM 239 CE1 TYR A 16 4.836 30.592 14.048 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.777 29.178 12.434 1.00 0.00 C ATOM 241 CZ TYR A 16 4.489 30.319 12.741 1.00 0.00 C ATOM 242 OH TYR A 16 4.854 31.189 11.739 1.00 0.00 O ATOM 0 H TYR A 16 2.865 26.958 18.288 1.00 0.00 H new ATOM 0 HA TYR A 16 2.010 29.146 16.540 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.190 27.470 16.546 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.133 26.629 15.430 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.743 29.931 16.072 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.851 27.418 13.197 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.392 31.486 14.287 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.507 28.966 11.410 1.00 0.00 H new ATOM 0 HH TYR A 16 4.533 30.849 10.878 1.00 0.00 H new ATOM 252 N LYS A 17 -0.205 27.474 16.924 1.00 0.00 N ATOM 253 CA LYS A 17 -1.472 26.860 16.547 1.00 0.00 C ATOM 254 C LYS A 17 -2.210 27.719 15.525 1.00 0.00 C ATOM 255 O LYS A 17 -2.982 28.606 15.887 1.00 0.00 O ATOM 256 CB LYS A 17 -2.350 26.653 17.783 1.00 0.00 C ATOM 257 CG LYS A 17 -2.708 25.199 18.038 1.00 0.00 C ATOM 258 CD LYS A 17 -3.461 24.596 16.863 1.00 0.00 C ATOM 259 CE LYS A 17 -3.676 23.102 17.047 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.122 22.754 17.123 1.00 0.00 N ATOM 0 H LYS A 17 -0.226 27.972 17.814 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.257 25.892 16.095 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.833 27.050 18.656 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.268 27.230 17.667 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.799 24.626 18.221 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.318 25.126 18.938 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.425 25.093 16.754 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.905 24.774 15.943 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.216 22.564 16.218 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.175 22.773 17.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.229 21.802 17.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.614 23.444 17.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.534 22.772 16.168 1.00 0.00 H new ATOM 315 N ILE A 21 -0.250 30.545 6.979 1.00 0.00 N ATOM 316 CA ILE A 21 -0.431 30.921 5.583 1.00 0.00 C ATOM 317 C ILE A 21 0.732 30.433 4.726 1.00 0.00 C ATOM 318 O ILE A 21 0.822 30.757 3.542 1.00 0.00 O ATOM 319 CB ILE A 21 -0.567 32.447 5.424 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.460 33.020 6.526 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.126 32.789 4.051 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.793 32.315 6.651 1.00 0.00 C ATOM 0 HA ILE A 21 -1.352 30.445 5.245 1.00 0.00 H new ATOM 0 HB ILE A 21 0.422 32.896 5.514 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.934 32.957 7.479 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.635 34.078 6.328 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.216 33.871 3.954 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.455 32.410 3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.108 32.331 3.934 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.374 32.774 7.451 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.339 32.400 5.712 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.628 31.262 6.880 1.00 0.00 H new ATOM 334 N GLN A 22 1.619 29.652 5.333 1.00 0.00 N ATOM 335 CA GLN A 22 2.777 29.118 4.625 1.00 0.00 C ATOM 336 C GLN A 22 3.172 27.753 5.178 1.00 0.00 C ATOM 337 O GLN A 22 3.559 27.631 6.340 1.00 0.00 O ATOM 338 CB GLN A 22 3.957 30.085 4.732 1.00 0.00 C ATOM 339 CG GLN A 22 3.769 31.365 3.933 1.00 0.00 C ATOM 340 CD GLN A 22 3.279 32.519 4.787 1.00 0.00 C ATOM 341 OE1 GLN A 22 3.638 32.635 5.959 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.455 33.380 4.202 1.00 0.00 N ATOM 0 H GLN A 22 1.559 29.375 6.313 1.00 0.00 H new ATOM 0 HA GLN A 22 2.506 29.000 3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.113 30.340 5.780 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.861 29.582 4.389 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.715 31.640 3.466 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.056 31.185 3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.184 33.245 3.228 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.093 34.176 4.727 1.00 0.00 H new ATOM 351 N ASP A 23 3.070 26.728 4.339 1.00 0.00 N ATOM 352 CA ASP A 23 3.417 25.371 4.744 1.00 0.00 C ATOM 353 C ASP A 23 4.868 25.297 5.209 1.00 0.00 C ATOM 354 O ASP A 23 5.168 24.700 6.243 1.00 0.00 O ATOM 355 CB ASP A 23 3.189 24.397 3.587 1.00 0.00 C ATOM 356 CG ASP A 23 4.000 24.758 2.358 1.00 0.00 C ATOM 357 OD1 ASP A 23 3.675 25.774 1.709 1.00 0.00 O ATOM 358 OD2 ASP A 23 4.961 24.025 2.045 1.00 0.00 O ATOM 0 H ASP A 23 2.750 26.811 3.374 1.00 0.00 H new ATOM 0 HA ASP A 23 2.773 25.091 5.577 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.450 23.389 3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.130 24.385 3.329 1.00 0.00 H new ATOM 363 N MET A 24 5.763 25.906 4.439 1.00 0.00 N ATOM 364 CA MET A 24 7.182 25.909 4.774 1.00 0.00 C ATOM 365 C MET A 24 7.414 26.512 6.156 1.00 0.00 C ATOM 366 O MET A 24 8.279 26.056 6.905 1.00 0.00 O ATOM 367 CB MET A 24 7.974 26.692 3.724 1.00 0.00 C ATOM 368 CG MET A 24 7.330 28.015 3.340 1.00 0.00 C ATOM 369 SD MET A 24 8.513 29.375 3.292 1.00 0.00 S ATOM 370 CE MET A 24 9.014 29.449 5.010 1.00 0.00 C ATOM 0 H MET A 24 5.531 26.404 3.579 1.00 0.00 H new ATOM 0 HA MET A 24 7.529 24.876 4.785 1.00 0.00 H new ATOM 0 HB2 MET A 24 8.977 26.883 4.105 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.084 26.078 2.830 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.858 27.915 2.363 1.00 0.00 H new ATOM 0 HG3 MET A 24 6.540 28.251 4.053 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.129 30.490 5.311 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.255 28.974 5.631 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.963 28.928 5.135 1.00 0.00 H new ATOM 380 N ASP A 25 6.637 27.537 6.487 1.00 0.00 N ATOM 381 CA ASP A 25 6.758 28.201 7.780 1.00 0.00 C ATOM 382 C ASP A 25 6.272 27.292 8.905 1.00 0.00 C ATOM 383 O ASP A 25 6.963 27.103 9.906 1.00 0.00 O ATOM 384 CB ASP A 25 5.962 29.507 7.783 1.00 0.00 C ATOM 385 CG ASP A 25 6.723 30.650 7.141 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.832 30.969 7.620 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.211 31.227 6.159 1.00 0.00 O ATOM 0 H ASP A 25 5.917 27.926 5.878 1.00 0.00 H new ATOM 0 HA ASP A 25 7.811 28.426 7.948 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.022 29.357 7.253 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.710 29.773 8.810 1.00 0.00 H new ATOM 392 N CYS A 26 5.079 26.734 8.734 1.00 0.00 N ATOM 393 CA CYS A 26 4.499 25.846 9.734 1.00 0.00 C ATOM 394 C CYS A 26 5.439 24.684 10.040 1.00 0.00 C ATOM 395 O CYS A 26 5.508 24.210 11.174 1.00 0.00 O ATOM 396 CB CYS A 26 3.149 25.312 9.251 1.00 0.00 C ATOM 397 SG CYS A 26 1.710 26.107 10.035 1.00 0.00 S ATOM 0 H CYS A 26 4.494 26.881 7.911 1.00 0.00 H new ATOM 0 HA CYS A 26 4.349 26.419 10.649 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.082 25.448 8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.106 24.239 9.441 1.00 0.00 H new ATOM 402 N ASN A 27 6.161 24.230 9.021 1.00 0.00 N ATOM 403 CA ASN A 27 7.097 23.122 9.181 1.00 0.00 C ATOM 404 C ASN A 27 8.214 23.491 10.152 1.00 0.00 C ATOM 405 O ASN A 27 8.495 22.756 11.099 1.00 0.00 O ATOM 406 CB ASN A 27 7.691 22.730 7.827 1.00 0.00 C ATOM 407 CG ASN A 27 8.456 21.422 7.888 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.890 20.349 7.682 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.750 21.507 8.173 1.00 0.00 N ATOM 0 H ASN A 27 6.116 24.612 8.076 1.00 0.00 H new ATOM 0 HA ASN A 27 6.550 22.272 9.590 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.890 22.645 7.093 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.357 23.521 7.483 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.317 20.661 8.228 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.177 22.419 8.336 1.00 0.00 H new ATOM 416 N ALA A 28 8.848 24.633 9.910 1.00 0.00 N ATOM 417 CA ALA A 28 9.933 25.101 10.764 1.00 0.00 C ATOM 418 C ALA A 28 9.431 25.407 12.171 1.00 0.00 C ATOM 419 O ALA A 28 10.159 25.241 13.149 1.00 0.00 O ATOM 420 CB ALA A 28 10.590 26.331 10.156 1.00 0.00 C ATOM 0 H ALA A 28 8.629 25.252 9.129 1.00 0.00 H new ATOM 0 HA ALA A 28 10.675 24.305 10.837 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.398 26.670 10.804 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.993 26.081 9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.851 27.125 10.053 1.00 0.00 H new ATOM 426 N ALA A 29 8.184 25.855 12.265 1.00 0.00 N ATOM 427 CA ALA A 29 7.585 26.183 13.552 1.00 0.00 C ATOM 428 C ALA A 29 7.570 24.970 14.476 1.00 0.00 C ATOM 429 O ALA A 29 7.902 25.072 15.657 1.00 0.00 O ATOM 430 CB ALA A 29 6.173 26.717 13.357 1.00 0.00 C ATOM 0 H ALA A 29 7.569 25.999 11.464 1.00 0.00 H new ATOM 0 HA ALA A 29 8.193 26.957 14.021 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.738 26.958 14.327 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.206 27.615 12.741 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.563 25.961 12.863 1.00 0.00 H new ATOM 436 N CYS A 30 7.182 23.822 13.931 1.00 0.00 N ATOM 437 CA CYS A 30 7.123 22.589 14.706 1.00 0.00 C ATOM 438 C CYS A 30 8.524 22.115 15.083 1.00 0.00 C ATOM 439 O CYS A 30 8.844 21.963 16.262 1.00 0.00 O ATOM 440 CB CYS A 30 6.400 21.498 13.914 1.00 0.00 C ATOM 441 SG CYS A 30 4.803 22.024 13.211 1.00 0.00 S ATOM 0 H CYS A 30 6.904 23.720 12.955 1.00 0.00 H new ATOM 0 HA CYS A 30 6.568 22.792 15.622 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.048 21.162 13.105 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.233 20.641 14.566 1.00 0.00 H new ATOM 446 N VAL A 31 9.356 21.883 14.072 1.00 0.00 N ATOM 447 CA VAL A 31 10.723 21.428 14.296 1.00 0.00 C ATOM 448 C VAL A 31 11.471 22.375 15.228 1.00 0.00 C ATOM 449 O VAL A 31 12.451 21.990 15.866 1.00 0.00 O ATOM 450 CB VAL A 31 11.499 21.310 12.971 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.248 19.956 12.324 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.116 22.439 12.027 1.00 0.00 C ATOM 0 H VAL A 31 9.107 22.003 13.090 1.00 0.00 H new ATOM 0 HA VAL A 31 10.658 20.443 14.759 1.00 0.00 H new ATOM 0 HB VAL A 31 12.564 21.392 13.186 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.804 19.891 11.389 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.576 19.164 12.998 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.183 19.841 12.121 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.674 22.340 11.096 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.048 22.391 11.817 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.352 23.397 12.491 1.00 0.00 H new ATOM 462 N LYS A 32 11.003 23.616 15.302 1.00 0.00 N ATOM 463 CA LYS A 32 11.626 24.619 16.157 1.00 0.00 C ATOM 464 C LYS A 32 10.918 24.700 17.506 1.00 0.00 C ATOM 465 O LYS A 32 11.486 25.177 18.487 1.00 0.00 O ATOM 466 CB LYS A 32 11.601 25.988 15.474 1.00 0.00 C ATOM 467 CG LYS A 32 12.490 27.020 16.147 1.00 0.00 C ATOM 468 CD LYS A 32 13.842 27.122 15.462 1.00 0.00 C ATOM 469 CE LYS A 32 13.883 28.283 14.480 1.00 0.00 C ATOM 470 NZ LYS A 32 14.649 29.440 15.020 1.00 0.00 N ATOM 0 H LYS A 32 10.194 23.951 14.780 1.00 0.00 H new ATOM 0 HA LYS A 32 12.661 24.323 16.327 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.914 25.873 14.436 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.576 26.358 15.459 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.998 27.992 16.130 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.631 26.753 17.194 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.622 27.251 16.212 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.056 26.191 14.936 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.336 27.952 13.545 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.866 28.598 14.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.653 30.210 14.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.202 29.772 15.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.627 29.147 15.218 1.00 0.00 H new ATOM 484 N GLU A 33 9.675 24.229 17.546 1.00 0.00 N ATOM 485 CA GLU A 33 8.891 24.248 18.776 1.00 0.00 C ATOM 486 C GLU A 33 9.431 23.235 19.781 1.00 0.00 C ATOM 487 O GLU A 33 9.564 23.532 20.968 1.00 0.00 O ATOM 488 CB GLU A 33 7.421 23.950 18.474 1.00 0.00 C ATOM 489 CG GLU A 33 6.572 25.197 18.294 1.00 0.00 C ATOM 490 CD GLU A 33 5.230 24.901 17.651 1.00 0.00 C ATOM 491 OE1 GLU A 33 4.356 24.330 18.335 1.00 0.00 O ATOM 492 OE2 GLU A 33 5.055 25.243 16.463 1.00 0.00 O ATOM 0 H GLU A 33 9.190 23.830 16.742 1.00 0.00 H new ATOM 0 HA GLU A 33 8.970 25.244 19.212 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.360 23.345 17.569 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.006 23.352 19.285 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.410 25.665 19.265 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.114 25.916 17.680 1.00 0.00 H new ATOM 499 N SER A 34 9.740 22.036 19.296 1.00 0.00 N ATOM 500 CA SER A 34 10.261 20.977 20.152 1.00 0.00 C ATOM 501 C SER A 34 11.401 20.233 19.463 1.00 0.00 C ATOM 502 O SER A 34 11.880 20.650 18.409 1.00 0.00 O ATOM 503 CB SER A 34 9.146 19.996 20.521 1.00 0.00 C ATOM 504 OG SER A 34 9.268 19.568 21.867 1.00 0.00 O ATOM 0 H SER A 34 9.638 21.774 18.315 1.00 0.00 H new ATOM 0 HA SER A 34 10.648 21.436 21.062 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.176 20.471 20.374 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.182 19.133 19.857 1.00 0.00 H new ATOM 0 HG SER A 34 8.543 18.943 22.079 1.00 0.00 H new ATOM 510 N GLU A 35 11.829 19.129 20.067 1.00 0.00 N ATOM 511 CA GLU A 35 12.914 18.327 19.512 1.00 0.00 C ATOM 512 C GLU A 35 12.423 16.931 19.141 1.00 0.00 C ATOM 513 O GLU A 35 13.204 15.982 19.081 1.00 0.00 O ATOM 514 CB GLU A 35 14.066 18.225 20.514 1.00 0.00 C ATOM 515 CG GLU A 35 13.628 17.795 21.904 1.00 0.00 C ATOM 516 CD GLU A 35 14.520 16.718 22.490 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.692 17.018 22.796 1.00 0.00 O ATOM 518 OE2 GLU A 35 14.044 15.573 22.642 1.00 0.00 O ATOM 0 H GLU A 35 11.442 18.770 20.940 1.00 0.00 H new ATOM 0 HA GLU A 35 13.271 18.820 18.608 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.801 17.514 20.138 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.564 19.192 20.582 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.629 18.661 22.565 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.603 17.428 21.860 1.00 0.00 H new ATOM 525 N SER A 36 11.122 16.814 18.892 1.00 0.00 N ATOM 526 CA SER A 36 10.525 15.534 18.531 1.00 0.00 C ATOM 527 C SER A 36 9.884 15.604 17.148 1.00 0.00 C ATOM 528 O SER A 36 9.839 14.612 16.421 1.00 0.00 O ATOM 529 CB SER A 36 9.479 15.123 19.569 1.00 0.00 C ATOM 530 OG SER A 36 8.866 13.895 19.217 1.00 0.00 O ATOM 0 H SER A 36 10.462 17.590 18.934 1.00 0.00 H new ATOM 0 HA SER A 36 11.318 14.786 18.508 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.950 15.030 20.548 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.720 15.901 19.653 1.00 0.00 H new ATOM 0 HG SER A 36 8.203 13.654 19.897 1.00 0.00 H new ATOM 536 N TYR A 37 9.389 16.785 16.792 1.00 0.00 N ATOM 537 CA TYR A 37 8.748 16.986 15.498 1.00 0.00 C ATOM 538 C TYR A 37 9.787 17.244 14.410 1.00 0.00 C ATOM 539 O TYR A 37 10.640 18.121 14.544 1.00 0.00 O ATOM 540 CB TYR A 37 7.766 18.156 15.568 1.00 0.00 C ATOM 541 CG TYR A 37 6.638 17.941 16.553 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.682 16.956 16.340 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.530 18.723 17.696 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.650 16.757 17.237 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.502 18.531 18.598 1.00 0.00 C ATOM 546 CZ TYR A 37 4.564 17.546 18.364 1.00 0.00 C ATOM 547 OH TYR A 37 3.538 17.350 19.260 1.00 0.00 O ATOM 0 H TYR A 37 9.420 17.617 17.381 1.00 0.00 H new ATOM 0 HA TYR A 37 8.202 16.077 15.246 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.310 19.060 15.842 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.345 18.326 14.577 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.746 16.335 15.459 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.263 19.494 17.882 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.914 15.987 17.056 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.432 19.148 19.482 1.00 0.00 H new ATOM 0 HH TYR A 37 3.623 17.988 19.999 1.00 0.00 H new ATOM 557 N THR A 38 9.707 16.472 13.330 1.00 0.00 N ATOM 558 CA THR A 38 10.638 16.615 12.218 1.00 0.00 C ATOM 559 C THR A 38 9.912 17.021 10.941 1.00 0.00 C ATOM 560 O THR A 38 10.313 16.645 9.841 1.00 0.00 O ATOM 561 CB THR A 38 11.412 15.308 11.962 1.00 0.00 C ATOM 562 OG1 THR A 38 10.628 14.426 11.150 1.00 0.00 O ATOM 563 CG2 THR A 38 11.763 14.621 13.273 1.00 0.00 C ATOM 0 H THR A 38 9.007 15.741 13.202 1.00 0.00 H new ATOM 0 HA THR A 38 11.344 17.398 12.496 1.00 0.00 H new ATOM 0 HB THR A 38 12.337 15.555 11.441 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.539 14.803 10.250 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.309 13.701 13.067 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.384 15.284 13.876 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.848 14.386 13.817 1.00 0.00 H new ATOM 571 N GLY A 39 8.840 17.793 11.095 1.00 0.00 N ATOM 572 CA GLY A 39 8.075 18.238 9.945 1.00 0.00 C ATOM 573 C GLY A 39 6.807 18.970 10.340 1.00 0.00 C ATOM 574 O GLY A 39 6.568 19.219 11.521 1.00 0.00 O ATOM 0 H GLY A 39 8.488 18.118 11.996 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.694 18.894 9.333 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.817 17.377 9.329 1.00 0.00 H new ATOM 578 N GLY A 40 5.993 19.317 9.348 1.00 0.00 N ATOM 579 CA GLY A 40 4.754 20.023 9.618 1.00 0.00 C ATOM 580 C GLY A 40 4.258 20.804 8.418 1.00 0.00 C ATOM 581 O GLY A 40 5.051 21.374 7.667 1.00 0.00 O ATOM 0 H GLY A 40 6.169 19.122 8.362 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.991 19.307 9.922 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.903 20.705 10.455 1.00 0.00 H new ATOM 585 N PHE A 41 2.942 20.831 8.233 1.00 0.00 N ATOM 586 CA PHE A 41 2.342 21.546 7.113 1.00 0.00 C ATOM 587 C PHE A 41 1.276 22.523 7.601 1.00 0.00 C ATOM 588 O PHE A 41 0.804 22.430 8.734 1.00 0.00 O ATOM 589 CB PHE A 41 1.727 20.557 6.121 1.00 0.00 C ATOM 590 CG PHE A 41 2.659 20.165 5.010 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.853 19.517 5.286 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.342 20.443 3.690 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.713 19.156 4.266 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.198 20.083 2.666 1.00 0.00 C ATOM 595 CZ PHE A 41 4.384 19.438 2.955 1.00 0.00 C ATOM 0 H PHE A 41 2.271 20.366 8.844 1.00 0.00 H new ATOM 0 HA PHE A 41 3.127 22.112 6.612 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.418 19.661 6.658 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.827 20.998 5.691 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.114 19.292 6.309 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.415 20.947 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.641 18.654 4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.939 20.306 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.054 19.154 2.157 1.00 0.00 H new ATOM 605 N CYS A 42 0.902 23.461 6.736 1.00 0.00 N ATOM 606 CA CYS A 42 -0.106 24.457 7.077 1.00 0.00 C ATOM 607 C CYS A 42 -1.388 24.227 6.281 1.00 0.00 C ATOM 608 O CYS A 42 -1.345 23.848 5.112 1.00 0.00 O ATOM 609 CB CYS A 42 0.427 25.865 6.809 1.00 0.00 C ATOM 610 SG CYS A 42 -0.639 27.198 7.447 1.00 0.00 S ATOM 0 H CYS A 42 1.282 23.551 5.794 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.334 24.358 8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.416 25.959 7.258 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.551 25.996 5.734 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.184 28.348 7.046 1.00 0.00 H new ATOM 615 N ASN A 43 -2.527 24.460 6.925 1.00 0.00 N ATOM 616 CA ASN A 43 -3.822 24.279 6.278 1.00 0.00 C ATOM 617 C ASN A 43 -4.812 25.345 6.734 1.00 0.00 C ATOM 618 O ASN A 43 -5.013 25.550 7.931 1.00 0.00 O ATOM 619 CB ASN A 43 -4.377 22.887 6.583 1.00 0.00 C ATOM 620 CG ASN A 43 -4.500 22.028 5.339 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.539 21.414 5.096 1.00 0.00 O ATOM 622 ND2 ASN A 43 -3.437 21.980 4.545 1.00 0.00 N ATOM 0 H ASN A 43 -2.580 24.774 7.894 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.680 24.378 5.202 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.727 22.389 7.302 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.356 22.984 7.052 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.461 21.418 3.694 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.596 22.505 4.786 1.00 0.00 H new ATOM 629 N GLY A 44 -5.431 26.022 5.771 1.00 0.00 N ATOM 630 CA GLY A 44 -6.394 27.059 6.094 1.00 0.00 C ATOM 631 C GLY A 44 -7.821 26.549 6.079 1.00 0.00 C ATOM 632 O GLY A 44 -8.359 26.221 5.021 1.00 0.00 O ATOM 0 H GLY A 44 -5.283 25.871 4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.167 27.467 7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.296 27.877 5.380 1.00 0.00 H new ATOM 636 N ARG A 45 -8.437 26.482 7.255 1.00 0.00 N ATOM 637 CA ARG A 45 -9.810 26.006 7.373 1.00 0.00 C ATOM 638 C ARG A 45 -10.569 26.795 8.435 1.00 0.00 C ATOM 639 O ARG A 45 -9.982 27.452 9.294 1.00 0.00 O ATOM 640 CB ARG A 45 -9.827 24.516 7.719 1.00 0.00 C ATOM 641 CG ARG A 45 -9.829 23.607 6.501 1.00 0.00 C ATOM 642 CD ARG A 45 -9.835 22.140 6.900 1.00 0.00 C ATOM 643 NE ARG A 45 -9.771 21.257 5.739 1.00 0.00 N ATOM 644 CZ ARG A 45 -9.804 19.931 5.821 1.00 0.00 C ATOM 645 NH1 ARG A 45 -9.901 19.339 7.004 1.00 0.00 N ATOM 646 NH2 ARG A 45 -9.741 19.195 4.719 1.00 0.00 N ATOM 0 H ARG A 45 -8.007 26.751 8.140 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.304 26.155 6.413 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.957 24.284 8.333 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.709 24.302 8.323 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.704 23.822 5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.951 23.815 5.889 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.988 21.939 7.555 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.738 21.923 7.471 1.00 0.00 H new ATOM 0 HE ARG A 45 -9.697 21.681 4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.950 19.902 7.853 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.926 18.321 7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.667 19.647 3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.766 18.177 4.783 1.00 0.00 H new ATOM 660 N PRO A 46 -11.908 26.730 8.376 1.00 0.00 N ATOM 661 CA PRO A 46 -12.777 27.432 9.325 1.00 0.00 C ATOM 662 C PRO A 46 -12.712 26.831 10.725 1.00 0.00 C ATOM 663 O PRO A 46 -12.529 25.627 10.902 1.00 0.00 O ATOM 664 CB PRO A 46 -14.175 27.249 8.729 1.00 0.00 C ATOM 665 CG PRO A 46 -14.080 26.003 7.917 1.00 0.00 C ATOM 666 CD PRO A 46 -12.676 25.966 7.379 1.00 0.00 C ATOM 0 HA PRO A 46 -12.485 28.475 9.450 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.929 27.156 9.510 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.458 28.103 8.113 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.288 25.123 8.526 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.809 26.009 7.106 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.308 24.944 7.286 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.613 26.419 6.390 1.00 0.00 H new ATOM 674 N PRO A 47 -12.865 27.688 11.746 1.00 0.00 N ATOM 675 CA PRO A 47 -13.082 29.124 11.548 1.00 0.00 C ATOM 676 C PRO A 47 -11.841 29.830 11.013 1.00 0.00 C ATOM 677 O PRO A 47 -11.912 30.578 10.037 1.00 0.00 O ATOM 678 CB PRO A 47 -13.420 29.629 12.953 1.00 0.00 C ATOM 679 CG PRO A 47 -12.775 28.650 13.872 1.00 0.00 C ATOM 680 CD PRO A 47 -12.837 27.321 13.171 1.00 0.00 C ATOM 0 HA PRO A 47 -13.860 29.320 10.811 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.036 30.636 13.115 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.498 29.669 13.111 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.743 28.933 14.082 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.296 28.611 14.829 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.973 26.700 13.409 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.724 26.756 13.458 1.00 0.00 H new ATOM 688 N PHE A 48 -10.704 29.588 11.657 1.00 0.00 N ATOM 689 CA PHE A 48 -9.447 30.201 11.246 1.00 0.00 C ATOM 690 C PHE A 48 -8.428 29.138 10.846 1.00 0.00 C ATOM 691 O PHE A 48 -8.563 27.967 11.202 1.00 0.00 O ATOM 692 CB PHE A 48 -8.882 31.065 12.376 1.00 0.00 C ATOM 693 CG PHE A 48 -7.963 30.318 13.300 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.354 29.114 13.863 1.00 0.00 C ATOM 695 CD2 PHE A 48 -6.708 30.819 13.604 1.00 0.00 C ATOM 696 CE1 PHE A 48 -7.510 28.425 14.714 1.00 0.00 C ATOM 697 CE2 PHE A 48 -5.859 30.134 14.453 1.00 0.00 C ATOM 698 CZ PHE A 48 -6.261 28.935 15.009 1.00 0.00 C ATOM 0 H PHE A 48 -10.628 28.971 12.466 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.646 30.832 10.380 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.343 31.908 11.943 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -9.708 31.478 12.954 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -9.329 28.709 13.635 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -6.389 31.756 13.172 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -7.827 27.488 15.148 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.883 30.536 14.681 1.00 0.00 H new ATOM 0 HZ PHE A 48 -5.600 28.398 15.673 1.00 0.00 H new ATOM 708 N LYS A 49 -7.408 29.554 10.103 1.00 0.00 N ATOM 709 CA LYS A 49 -6.365 28.639 9.655 1.00 0.00 C ATOM 710 C LYS A 49 -5.771 27.871 10.831 1.00 0.00 C ATOM 711 O LYS A 49 -5.853 28.314 11.977 1.00 0.00 O ATOM 712 CB LYS A 49 -5.261 29.410 8.926 1.00 0.00 C ATOM 713 CG LYS A 49 -5.654 29.859 7.529 1.00 0.00 C ATOM 714 CD LYS A 49 -5.826 31.367 7.456 1.00 0.00 C ATOM 715 CE LYS A 49 -5.889 31.852 6.016 1.00 0.00 C ATOM 716 NZ LYS A 49 -5.693 33.325 5.917 1.00 0.00 N ATOM 0 H LYS A 49 -7.281 30.519 9.798 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.816 27.923 8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.989 30.285 9.517 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.373 28.781 8.860 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.892 29.544 6.817 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.584 29.371 7.237 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.738 31.656 7.978 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.997 31.854 7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.125 31.344 5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.854 31.584 5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.099 33.541 5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.616 33.792 5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.227 33.672 6.779 1.00 0.00 H new ATOM 730 N GLN A 50 -5.172 26.721 10.540 1.00 0.00 N ATOM 731 CA GLN A 50 -4.564 25.893 11.575 1.00 0.00 C ATOM 732 C GLN A 50 -3.220 25.341 11.111 1.00 0.00 C ATOM 733 O GLN A 50 -2.985 25.177 9.914 1.00 0.00 O ATOM 734 CB GLN A 50 -5.499 24.742 11.952 1.00 0.00 C ATOM 735 CG GLN A 50 -4.966 23.869 13.076 1.00 0.00 C ATOM 736 CD GLN A 50 -4.156 22.693 12.568 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.817 22.622 11.386 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.839 21.762 13.461 1.00 0.00 N ATOM 0 H GLN A 50 -5.095 26.341 9.596 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.396 26.518 12.452 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.465 25.151 12.248 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.672 24.122 11.072 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.346 24.474 13.738 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.801 23.500 13.671 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.141 21.861 14.430 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.294 20.948 13.177 1.00 0.00 H new ATOM 747 N CYS A 51 -2.341 25.057 12.066 1.00 0.00 N ATOM 748 CA CYS A 51 -1.020 24.525 11.757 1.00 0.00 C ATOM 749 C CYS A 51 -0.884 23.087 12.250 1.00 0.00 C ATOM 750 O CYS A 51 -1.280 22.763 13.370 1.00 0.00 O ATOM 751 CB CYS A 51 0.066 25.397 12.389 1.00 0.00 C ATOM 752 SG CYS A 51 1.756 24.994 11.842 1.00 0.00 S ATOM 0 H CYS A 51 -2.520 25.187 13.062 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.897 24.533 10.674 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.140 26.442 12.156 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.013 25.296 13.473 1.00 0.00 H new ATOM 757 N PHE A 52 -0.321 22.228 11.405 1.00 0.00 N ATOM 758 CA PHE A 52 -0.133 20.825 11.754 1.00 0.00 C ATOM 759 C PHE A 52 1.343 20.443 11.696 1.00 0.00 C ATOM 760 O PHE A 52 2.071 20.869 10.798 1.00 0.00 O ATOM 761 CB PHE A 52 -0.941 19.931 10.811 1.00 0.00 C ATOM 762 CG PHE A 52 -2.069 19.208 11.490 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.814 18.281 12.488 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.384 19.456 11.131 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.851 17.614 13.114 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.424 18.792 11.753 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.157 17.871 12.747 1.00 0.00 C ATOM 0 H PHE A 52 0.012 22.480 10.474 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.487 20.679 12.774 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.345 20.541 10.003 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.273 19.200 10.356 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.794 18.077 12.780 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.599 20.177 10.356 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.640 16.893 13.889 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.445 18.993 11.462 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.968 17.353 13.236 1.00 0.00 H new ATOM 777 N CYS A 53 1.778 19.638 12.659 1.00 0.00 N ATOM 778 CA CYS A 53 3.167 19.199 12.720 1.00 0.00 C ATOM 779 C CYS A 53 3.282 17.713 12.389 1.00 0.00 C ATOM 780 O CYS A 53 2.334 16.949 12.573 1.00 0.00 O ATOM 781 CB CYS A 53 3.750 19.470 14.108 1.00 0.00 C ATOM 782 SG CYS A 53 3.474 21.167 14.711 1.00 0.00 S ATOM 0 H CYS A 53 1.188 19.276 13.408 1.00 0.00 H new ATOM 0 HA CYS A 53 3.733 19.764 11.980 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.313 18.768 14.818 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.822 19.274 14.085 1.00 0.00 H new ATOM 787 N THR A 54 4.451 17.310 11.901 1.00 0.00 N ATOM 788 CA THR A 54 4.691 15.918 11.544 1.00 0.00 C ATOM 789 C THR A 54 6.005 15.418 12.133 1.00 0.00 C ATOM 790 O THR A 54 6.991 16.153 12.191 1.00 0.00 O ATOM 791 CB THR A 54 4.722 15.727 10.015 1.00 0.00 C ATOM 792 OG1 THR A 54 5.700 16.595 9.432 1.00 0.00 O ATOM 793 CG2 THR A 54 3.357 16.011 9.407 1.00 0.00 C ATOM 0 H THR A 54 5.247 17.929 11.744 1.00 0.00 H new ATOM 0 HA THR A 54 3.866 15.339 11.959 1.00 0.00 H new ATOM 0 HB THR A 54 4.987 14.691 9.806 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.714 16.466 8.461 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.403 15.870 8.327 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.621 15.328 9.831 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.068 17.039 9.626 1.00 0.00 H new ATOM 801 N LYS A 55 6.013 14.163 12.568 1.00 0.00 N ATOM 802 CA LYS A 55 7.207 13.562 13.152 1.00 0.00 C ATOM 803 C LYS A 55 7.277 12.072 12.835 1.00 0.00 C ATOM 804 O LYS A 55 6.272 11.430 12.529 1.00 0.00 O ATOM 805 CB LYS A 55 7.221 13.774 14.668 1.00 0.00 C ATOM 806 CG LYS A 55 6.429 12.728 15.434 1.00 0.00 C ATOM 807 CD LYS A 55 4.960 12.745 15.046 1.00 0.00 C ATOM 808 CE LYS A 55 4.089 12.141 16.136 1.00 0.00 C ATOM 809 NZ LYS A 55 4.338 10.682 16.301 1.00 0.00 N ATOM 0 H LYS A 55 5.205 13.541 12.527 1.00 0.00 H new ATOM 0 HA LYS A 55 8.079 14.049 12.716 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.253 13.765 15.018 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.816 14.761 14.893 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.846 11.740 15.239 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.525 12.909 16.504 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.645 13.771 14.854 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.821 12.190 14.118 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.282 12.651 17.080 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.039 12.305 15.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.444 10.162 16.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.017 10.362 15.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.727 10.501 17.248 1.00 0.00 H new ATOM 823 N PRO A 56 8.491 11.506 12.911 1.00 0.00 N ATOM 824 CA PRO A 56 8.720 10.085 12.637 1.00 0.00 C ATOM 825 C PRO A 56 8.126 9.184 13.715 1.00 0.00 C ATOM 826 O PRO A 56 8.602 9.159 14.850 1.00 0.00 O ATOM 827 CB PRO A 56 10.246 9.967 12.625 1.00 0.00 C ATOM 828 CG PRO A 56 10.720 11.095 13.475 1.00 0.00 C ATOM 829 CD PRO A 56 9.733 12.211 13.269 1.00 0.00 C ATOM 0 HA PRO A 56 8.247 9.768 11.708 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.572 9.006 13.024 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.641 10.042 11.612 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.764 10.802 14.524 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.725 11.405 13.188 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.609 12.810 14.171 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.053 12.889 12.478 1.00 0.00 H new ATOM 837 N CYS A 57 7.082 8.445 13.352 1.00 0.00 N ATOM 838 CA CYS A 57 6.422 7.542 14.287 1.00 0.00 C ATOM 839 C CYS A 57 7.437 6.635 14.976 1.00 0.00 C ATOM 840 O CYS A 57 8.508 6.358 14.435 1.00 0.00 O ATOM 841 CB CYS A 57 5.376 6.695 13.559 1.00 0.00 C ATOM 842 SG CYS A 57 4.246 7.657 12.503 1.00 0.00 S ATOM 0 H CYS A 57 6.675 8.454 12.417 1.00 0.00 H new ATOM 0 HA CYS A 57 5.926 8.146 15.047 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.887 5.954 12.945 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.789 6.148 14.297 1.00 0.00 H new