USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 478 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 16 HIS : no HD1:sc= -0.0489 X(o=-0.062,f=-0.0084) USER MOD Set 1.2: A 55 LYS NZ :NH3+ -155:sc= -0.0131 (180deg=-0.472) USER MOD Set 2.1: A 14 TYR OH : rot -104:sc= 0.136 USER MOD Set 2.2: A 36 GLN : amide:sc= 0.516 K(o=-2.3,f=-3) USER MOD Set 2.3: A 52 HIS : no HE2:sc= -2.96! C(o=-2.3!,f=-6.7!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 26 SER OG : rot 180:sc= -2.29! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 100:sc= 0.856 USER MOD Single : A 31 SER OG : rot -38:sc= 0.521 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 25:sc= 0.304 USER MOD Single : A 43 THR OG1 : rot 135:sc= -0.185 USER MOD Single : A 44 LYS NZ :NH3+ -108:sc=-0.00789 (180deg=-0.171) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 153:sc= -0.0511 (180deg=-1.48) USER MOD Single : A 51 THR OG1 : rot -150:sc= 1.91 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.274 X(o=-0.27,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -158:sc= 0.0242 USER MOD Single : A 63 SER OG : rot 180:sc= -0.0414 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.237 -1.343 -4.043 1.00 0.00 N ATOM 138 CA CYS A 10 8.504 -2.001 -5.161 1.00 0.00 C ATOM 139 C CYS A 10 7.524 -3.040 -4.608 1.00 0.00 C ATOM 140 O CYS A 10 7.126 -2.982 -3.462 1.00 0.00 O ATOM 141 CB CYS A 10 9.588 -2.686 -5.997 1.00 0.00 C ATOM 142 SG CYS A 10 10.828 -1.470 -6.515 1.00 0.00 S ATOM 0 HA CYS A 10 7.922 -1.290 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.062 -3.477 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.141 -3.158 -6.872 1.00 0.00 H new ATOM 147 N CYS A 11 7.139 -3.993 -5.413 1.00 0.00 N ATOM 148 CA CYS A 11 6.190 -5.036 -4.930 1.00 0.00 C ATOM 149 C CYS A 11 6.460 -6.367 -5.640 1.00 0.00 C ATOM 150 O CYS A 11 7.238 -6.438 -6.571 1.00 0.00 O ATOM 151 CB CYS A 11 4.800 -4.513 -5.296 1.00 0.00 C ATOM 152 SG CYS A 11 4.090 -3.634 -3.882 1.00 0.00 S ATOM 0 H CYS A 11 7.440 -4.094 -6.382 1.00 0.00 H new ATOM 0 HA CYS A 11 6.290 -5.217 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.866 -3.846 -6.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.153 -5.341 -5.584 1.00 0.00 H new ATOM 157 N PHE A 12 5.820 -7.419 -5.211 1.00 0.00 N ATOM 158 CA PHE A 12 6.034 -8.740 -5.863 1.00 0.00 C ATOM 159 C PHE A 12 4.708 -9.498 -5.954 1.00 0.00 C ATOM 160 O PHE A 12 4.150 -9.666 -7.020 1.00 0.00 O ATOM 161 CB PHE A 12 7.023 -9.478 -4.960 1.00 0.00 C ATOM 162 CG PHE A 12 8.432 -9.062 -5.312 1.00 0.00 C ATOM 163 CD1 PHE A 12 9.098 -9.676 -6.380 1.00 0.00 C ATOM 164 CD2 PHE A 12 9.072 -8.061 -4.571 1.00 0.00 C ATOM 165 CE1 PHE A 12 10.403 -9.289 -6.706 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.378 -7.675 -4.898 1.00 0.00 C ATOM 167 CZ PHE A 12 11.043 -8.290 -5.965 1.00 0.00 C ATOM 0 H PHE A 12 5.157 -7.420 -4.436 1.00 0.00 H new ATOM 0 HA PHE A 12 6.415 -8.645 -6.880 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.816 -9.252 -3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.909 -10.555 -5.082 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.605 -10.448 -6.952 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.559 -7.587 -3.748 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.916 -9.762 -7.530 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.872 -6.903 -4.327 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.051 -7.993 -6.216 1.00 0.00 H new ATOM 177 N GLN A 13 4.194 -9.951 -4.843 1.00 0.00 N ATOM 178 CA GLN A 13 2.901 -10.688 -4.869 1.00 0.00 C ATOM 179 C GLN A 13 1.769 -9.763 -4.415 1.00 0.00 C ATOM 180 O GLN A 13 1.987 -8.610 -4.102 1.00 0.00 O ATOM 181 CB GLN A 13 3.079 -11.846 -3.886 1.00 0.00 C ATOM 182 CG GLN A 13 3.361 -11.293 -2.488 1.00 0.00 C ATOM 183 CD GLN A 13 2.445 -11.979 -1.473 1.00 0.00 C ATOM 184 OE1 GLN A 13 1.320 -11.565 -1.274 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.882 -13.020 -0.818 1.00 0.00 N ATOM 0 H GLN A 13 4.614 -9.842 -3.920 1.00 0.00 H new ATOM 0 HA GLN A 13 2.645 -11.045 -5.867 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.181 -12.464 -3.870 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.900 -12.486 -4.207 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.405 -11.461 -2.223 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.197 -10.216 -2.472 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.826 -13.368 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.279 -13.486 -0.140 1.00 0.00 H new ATOM 194 N TYR A 14 0.560 -10.254 -4.378 1.00 0.00 N ATOM 195 CA TYR A 14 -0.576 -9.392 -3.945 1.00 0.00 C ATOM 196 C TYR A 14 -1.556 -10.193 -3.082 1.00 0.00 C ATOM 197 O TYR A 14 -1.656 -11.398 -3.194 1.00 0.00 O ATOM 198 CB TYR A 14 -1.255 -8.938 -5.239 1.00 0.00 C ATOM 199 CG TYR A 14 -0.238 -8.287 -6.147 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.449 -7.142 -5.723 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.017 -8.828 -7.412 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.391 -6.541 -6.567 1.00 0.00 C ATOM 203 CE2 TYR A 14 0.959 -8.226 -8.255 1.00 0.00 C ATOM 204 CZ TYR A 14 1.646 -7.082 -7.832 1.00 0.00 C ATOM 205 OH TYR A 14 2.577 -6.485 -8.663 1.00 0.00 O ATOM 0 H TYR A 14 0.311 -11.211 -4.628 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.239 -8.548 -3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.711 -9.792 -5.741 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.057 -8.236 -5.013 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.252 -6.724 -4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.513 -9.711 -7.738 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.922 -5.659 -6.241 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.156 -8.644 -9.231 1.00 0.00 H new ATOM 0 HH TYR A 14 2.114 -5.980 -9.364 1.00 0.00 H new ATOM 215 N SER A 15 -2.282 -9.529 -2.224 1.00 0.00 N ATOM 216 CA SER A 15 -3.256 -10.244 -1.359 1.00 0.00 C ATOM 217 C SER A 15 -4.685 -9.904 -1.790 1.00 0.00 C ATOM 218 O SER A 15 -5.135 -8.783 -1.654 1.00 0.00 O ATOM 219 CB SER A 15 -2.983 -9.731 0.054 1.00 0.00 C ATOM 220 OG SER A 15 -2.916 -10.833 0.950 1.00 0.00 O ATOM 0 H SER A 15 -2.240 -8.519 -2.086 1.00 0.00 H new ATOM 0 HA SER A 15 -3.152 -11.327 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.047 -9.173 0.076 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.771 -9.044 0.362 1.00 0.00 H new ATOM 0 HG SER A 15 -2.739 -10.507 1.857 1.00 0.00 H new ATOM 226 N HIS A 16 -5.401 -10.860 -2.315 1.00 0.00 N ATOM 227 CA HIS A 16 -6.799 -10.589 -2.759 1.00 0.00 C ATOM 228 C HIS A 16 -7.788 -10.921 -1.639 1.00 0.00 C ATOM 229 O HIS A 16 -8.317 -12.011 -1.570 1.00 0.00 O ATOM 230 CB HIS A 16 -7.017 -11.507 -3.961 1.00 0.00 C ATOM 231 CG HIS A 16 -6.344 -10.916 -5.168 1.00 0.00 C ATOM 232 ND1 HIS A 16 -6.824 -9.779 -5.799 1.00 0.00 N ATOM 233 CD2 HIS A 16 -5.223 -11.288 -5.869 1.00 0.00 C ATOM 234 CE1 HIS A 16 -6.001 -9.508 -6.829 1.00 0.00 C ATOM 235 NE2 HIS A 16 -5.009 -10.398 -6.917 1.00 0.00 N ATOM 0 H HIS A 16 -5.079 -11.818 -2.456 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.955 -9.541 -3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.613 -12.498 -3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -8.083 -11.631 -4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.602 -12.142 -5.641 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.127 -8.673 -7.502 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.256 -10.420 -7.605 1.00 0.00 H new ATOM 243 N LYS A 17 -8.040 -9.984 -0.765 1.00 0.00 N ATOM 244 CA LYS A 17 -8.996 -10.236 0.355 1.00 0.00 C ATOM 245 C LYS A 17 -9.160 -8.965 1.198 1.00 0.00 C ATOM 246 O LYS A 17 -8.225 -8.205 1.351 1.00 0.00 O ATOM 247 CB LYS A 17 -8.354 -11.347 1.188 1.00 0.00 C ATOM 248 CG LYS A 17 -6.971 -10.898 1.660 1.00 0.00 C ATOM 249 CD LYS A 17 -6.159 -12.118 2.094 1.00 0.00 C ATOM 250 CE LYS A 17 -6.719 -12.658 3.411 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.697 -13.626 3.896 1.00 0.00 N ATOM 0 H LYS A 17 -7.625 -9.052 -0.777 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.986 -10.518 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.984 -11.583 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.269 -12.258 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.455 -10.371 0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.068 -10.198 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.201 -12.889 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.110 -11.846 2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.876 -11.855 4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.683 -13.144 3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.010 -14.039 4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.574 -14.382 3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.792 -13.134 4.037 1.00 0.00 H new ATOM 265 N PRO A 18 -10.345 -8.773 1.723 1.00 0.00 N ATOM 266 CA PRO A 18 -10.615 -7.577 2.559 1.00 0.00 C ATOM 267 C PRO A 18 -9.931 -7.712 3.923 1.00 0.00 C ATOM 268 O PRO A 18 -10.370 -8.452 4.780 1.00 0.00 O ATOM 269 CB PRO A 18 -12.134 -7.578 2.711 1.00 0.00 C ATOM 270 CG PRO A 18 -12.543 -9.002 2.517 1.00 0.00 C ATOM 271 CD PRO A 18 -11.531 -9.634 1.595 1.00 0.00 C ATOM 0 HA PRO A 18 -10.237 -6.654 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.432 -7.212 3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.605 -6.928 1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.574 -9.527 3.472 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.543 -9.060 2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.312 -10.661 1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.892 -9.665 0.567 1.00 0.00 H new ATOM 279 N LEU A 19 -8.858 -6.999 4.126 1.00 0.00 N ATOM 280 CA LEU A 19 -8.142 -7.081 5.431 1.00 0.00 C ATOM 281 C LEU A 19 -8.958 -6.383 6.527 1.00 0.00 C ATOM 282 O LEU A 19 -9.698 -5.462 6.249 1.00 0.00 O ATOM 283 CB LEU A 19 -6.824 -6.342 5.197 1.00 0.00 C ATOM 284 CG LEU A 19 -5.670 -7.140 5.804 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.571 -7.319 4.756 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.107 -6.382 7.010 1.00 0.00 C ATOM 0 H LEU A 19 -8.445 -6.362 3.444 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.987 -8.110 5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.659 -6.202 4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.868 -5.350 5.646 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.030 -8.118 6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.747 -7.888 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.972 -7.856 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.210 -6.341 4.437 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.284 -6.949 7.444 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.745 -5.405 6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.891 -6.251 7.756 1.00 0.00 H new ATOM 298 N PRO A 20 -8.791 -6.839 7.745 1.00 0.00 N ATOM 299 CA PRO A 20 -9.522 -6.231 8.882 1.00 0.00 C ATOM 300 C PRO A 20 -8.975 -4.830 9.160 1.00 0.00 C ATOM 301 O PRO A 20 -7.876 -4.670 9.653 1.00 0.00 O ATOM 302 CB PRO A 20 -9.236 -7.180 10.045 1.00 0.00 C ATOM 303 CG PRO A 20 -7.953 -7.855 9.681 1.00 0.00 C ATOM 304 CD PRO A 20 -7.920 -7.942 8.178 1.00 0.00 C ATOM 0 HA PRO A 20 -10.590 -6.112 8.701 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.144 -6.637 10.985 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.041 -7.903 10.172 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.099 -7.290 10.055 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.898 -8.848 10.127 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.907 -7.827 7.793 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.288 -8.905 7.825 1.00 0.00 H new ATOM 312 N TRP A 21 -9.734 -3.817 8.833 1.00 0.00 N ATOM 313 CA TRP A 21 -9.269 -2.413 9.058 1.00 0.00 C ATOM 314 C TRP A 21 -8.653 -2.254 10.451 1.00 0.00 C ATOM 315 O TRP A 21 -7.806 -1.412 10.672 1.00 0.00 O ATOM 316 CB TRP A 21 -10.531 -1.565 8.922 1.00 0.00 C ATOM 317 CG TRP A 21 -10.972 -1.585 7.494 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.979 -2.340 7.002 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.431 -0.837 6.367 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.093 -2.103 5.644 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.160 -1.183 5.206 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.389 0.100 6.242 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.865 -0.621 3.963 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.090 0.668 4.994 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.827 0.308 3.857 1.00 0.00 C ATOM 0 H TRP A 21 -10.662 -3.901 8.417 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.493 -2.119 8.351 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.319 -1.955 9.566 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.335 -0.542 9.242 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.594 -3.018 7.575 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.781 -2.552 5.040 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -8.816 0.384 7.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.435 -0.902 3.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.288 1.386 4.909 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.592 0.749 2.899 1.00 0.00 H new ATOM 336 N THR A 22 -9.060 -3.064 11.388 1.00 0.00 N ATOM 337 CA THR A 22 -8.480 -2.960 12.756 1.00 0.00 C ATOM 338 C THR A 22 -6.962 -3.134 12.679 1.00 0.00 C ATOM 339 O THR A 22 -6.217 -2.531 13.425 1.00 0.00 O ATOM 340 CB THR A 22 -9.117 -4.104 13.544 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.230 -5.249 12.709 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.508 -3.680 14.020 1.00 0.00 C ATOM 0 H THR A 22 -9.766 -3.790 11.267 1.00 0.00 H new ATOM 0 HA THR A 22 -8.673 -1.995 13.225 1.00 0.00 H new ATOM 0 HB THR A 22 -8.495 -4.344 14.406 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.637 -5.983 13.214 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.964 -4.495 14.582 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.422 -2.802 14.659 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.131 -3.441 13.158 1.00 0.00 H new ATOM 350 N TRP A 23 -6.502 -3.953 11.773 1.00 0.00 N ATOM 351 CA TRP A 23 -5.037 -4.170 11.629 1.00 0.00 C ATOM 352 C TRP A 23 -4.488 -3.366 10.447 1.00 0.00 C ATOM 353 O TRP A 23 -3.314 -3.422 10.149 1.00 0.00 O ATOM 354 CB TRP A 23 -4.887 -5.672 11.367 1.00 0.00 C ATOM 355 CG TRP A 23 -4.637 -6.409 12.649 1.00 0.00 C ATOM 356 CD1 TRP A 23 -4.799 -5.905 13.897 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.186 -7.784 12.823 1.00 0.00 C ATOM 358 NE1 TRP A 23 -4.473 -6.881 14.820 1.00 0.00 N ATOM 359 CE2 TRP A 23 -4.089 -8.057 14.207 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.853 -8.810 11.919 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -3.678 -9.303 14.680 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -3.438 -10.067 12.391 1.00 0.00 C ATOM 363 CH2 TRP A 23 -3.351 -10.311 13.769 1.00 0.00 C ATOM 0 H TRP A 23 -7.083 -4.483 11.123 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.486 -3.847 12.512 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.789 -6.055 10.891 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.063 -5.845 10.675 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.129 -4.904 14.132 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.511 -6.749 15.831 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.917 -8.630 10.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.613 -9.487 15.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.185 -10.848 11.689 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.031 -11.279 14.127 1.00 0.00 H new ATOM 374 N VAL A 24 -5.318 -2.617 9.770 1.00 0.00 N ATOM 375 CA VAL A 24 -4.817 -1.819 8.618 1.00 0.00 C ATOM 376 C VAL A 24 -4.462 -0.403 9.085 1.00 0.00 C ATOM 377 O VAL A 24 -5.179 0.202 9.857 1.00 0.00 O ATOM 378 CB VAL A 24 -5.966 -1.793 7.609 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.489 -1.125 6.318 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.407 -3.228 7.300 1.00 0.00 C ATOM 0 H VAL A 24 -6.315 -2.525 9.965 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.916 -2.245 8.177 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.804 -1.235 8.026 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.305 -1.104 5.596 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.169 -0.105 6.533 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.653 -1.688 5.904 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.226 -3.210 6.581 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.568 -3.784 6.881 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.741 -3.712 8.218 1.00 0.00 H new ATOM 390 N ARG A 25 -3.352 0.123 8.640 1.00 0.00 N ATOM 391 CA ARG A 25 -2.951 1.492 9.079 1.00 0.00 C ATOM 392 C ARG A 25 -2.980 2.477 7.907 1.00 0.00 C ATOM 393 O ARG A 25 -3.468 3.583 8.029 1.00 0.00 O ATOM 394 CB ARG A 25 -1.522 1.331 9.605 1.00 0.00 C ATOM 395 CG ARG A 25 -1.151 2.544 10.461 1.00 0.00 C ATOM 396 CD ARG A 25 0.062 3.252 9.849 1.00 0.00 C ATOM 397 NE ARG A 25 0.562 4.155 10.923 1.00 0.00 N ATOM 398 CZ ARG A 25 0.803 5.410 10.658 1.00 0.00 C ATOM 399 NH1 ARG A 25 1.892 5.745 10.021 1.00 0.00 N ATOM 400 NH2 ARG A 25 -0.043 6.330 11.033 1.00 0.00 N ATOM 0 H ARG A 25 -2.708 -0.334 7.994 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.630 1.891 9.832 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.442 0.418 10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.826 1.234 8.772 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.995 3.232 10.521 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.925 2.228 11.479 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.827 2.536 9.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.217 3.815 8.958 1.00 0.00 H new ATOM 0 HE ARG A 25 0.716 3.793 11.864 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.555 5.026 9.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.080 6.726 9.814 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.893 6.068 11.533 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.145 7.311 10.826 1.00 0.00 H new ATOM 414 N SER A 26 -2.459 2.094 6.773 1.00 0.00 N ATOM 415 CA SER A 26 -2.459 3.023 5.606 1.00 0.00 C ATOM 416 C SER A 26 -1.953 2.300 4.359 1.00 0.00 C ATOM 417 O SER A 26 -2.074 1.098 4.236 1.00 0.00 O ATOM 418 CB SER A 26 -1.506 4.153 5.995 1.00 0.00 C ATOM 419 OG SER A 26 -0.188 3.636 6.117 1.00 0.00 O ATOM 0 H SER A 26 -2.035 1.182 6.604 1.00 0.00 H new ATOM 0 HA SER A 26 -3.457 3.396 5.375 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.531 4.941 5.242 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.821 4.602 6.937 1.00 0.00 H new ATOM 0 HG SER A 26 0.425 4.359 6.365 1.00 0.00 H new ATOM 425 N TYR A 27 -1.389 3.020 3.431 1.00 0.00 N ATOM 426 CA TYR A 27 -0.882 2.363 2.195 1.00 0.00 C ATOM 427 C TYR A 27 0.314 3.139 1.622 1.00 0.00 C ATOM 428 O TYR A 27 0.869 4.008 2.262 1.00 0.00 O ATOM 429 CB TYR A 27 -2.078 2.385 1.232 1.00 0.00 C ATOM 430 CG TYR A 27 -2.295 3.779 0.696 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.910 4.747 1.495 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.877 4.097 -0.598 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.107 6.038 0.998 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.071 5.386 -1.097 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.688 6.359 -0.300 1.00 0.00 C ATOM 436 OH TYR A 27 -2.880 7.634 -0.792 1.00 0.00 O ATOM 0 H TYR A 27 -1.257 4.031 3.474 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.522 1.350 2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.902 1.695 0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.975 2.043 1.748 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.232 4.497 2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.404 3.346 -1.213 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.582 6.788 1.614 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.746 5.633 -2.097 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.531 7.688 -1.706 1.00 0.00 H new ATOM 446 N GLU A 28 0.702 2.830 0.414 1.00 0.00 N ATOM 447 CA GLU A 28 1.849 3.546 -0.218 1.00 0.00 C ATOM 448 C GLU A 28 2.067 3.031 -1.643 1.00 0.00 C ATOM 449 O GLU A 28 2.193 1.845 -1.876 1.00 0.00 O ATOM 450 CB GLU A 28 3.067 3.250 0.664 1.00 0.00 C ATOM 451 CG GLU A 28 3.229 1.741 0.858 1.00 0.00 C ATOM 452 CD GLU A 28 3.817 1.467 2.242 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.875 2.001 2.530 1.00 0.00 O ATOM 454 OE2 GLU A 28 3.199 0.729 2.992 1.00 0.00 O ATOM 0 H GLU A 28 0.272 2.109 -0.165 1.00 0.00 H new ATOM 0 HA GLU A 28 1.670 4.619 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.965 3.663 0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.950 3.737 1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.264 1.244 0.756 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.881 1.332 0.086 1.00 0.00 H new ATOM 461 N PHE A 29 2.104 3.920 -2.599 1.00 0.00 N ATOM 462 CA PHE A 29 2.305 3.497 -4.017 1.00 0.00 C ATOM 463 C PHE A 29 3.787 3.221 -4.285 1.00 0.00 C ATOM 464 O PHE A 29 4.657 3.784 -3.652 1.00 0.00 O ATOM 465 CB PHE A 29 1.827 4.689 -4.848 1.00 0.00 C ATOM 466 CG PHE A 29 0.719 4.256 -5.779 1.00 0.00 C ATOM 467 CD1 PHE A 29 0.953 3.256 -6.731 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.542 4.860 -5.695 1.00 0.00 C ATOM 469 CE1 PHE A 29 -0.074 2.859 -7.597 1.00 0.00 C ATOM 470 CE2 PHE A 29 -1.568 4.464 -6.561 1.00 0.00 C ATOM 471 CZ PHE A 29 -1.334 3.464 -7.511 1.00 0.00 C ATOM 0 H PHE A 29 2.003 4.925 -2.459 1.00 0.00 H new ATOM 0 HA PHE A 29 1.764 2.581 -4.257 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.472 5.483 -4.191 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.657 5.099 -5.423 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.925 2.791 -6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.723 5.632 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.106 2.087 -8.330 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.540 4.930 -6.496 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.126 3.158 -8.179 1.00 0.00 H new ATOM 481 N THR A 30 4.077 2.359 -5.220 1.00 0.00 N ATOM 482 CA THR A 30 5.502 2.050 -5.531 1.00 0.00 C ATOM 483 C THR A 30 6.144 3.224 -6.276 1.00 0.00 C ATOM 484 O THR A 30 5.466 4.105 -6.768 1.00 0.00 O ATOM 485 CB THR A 30 5.453 0.806 -6.421 1.00 0.00 C ATOM 486 OG1 THR A 30 4.426 0.958 -7.390 1.00 0.00 O ATOM 487 CG2 THR A 30 5.170 -0.429 -5.562 1.00 0.00 C ATOM 0 H THR A 30 3.390 1.856 -5.782 1.00 0.00 H new ATOM 0 HA THR A 30 6.096 1.882 -4.633 1.00 0.00 H new ATOM 0 HB THR A 30 6.412 0.682 -6.925 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.820 1.235 -8.244 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.135 -1.314 -6.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.960 -0.545 -4.820 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.212 -0.308 -5.056 1.00 0.00 H new ATOM 495 N SER A 31 7.447 3.248 -6.358 1.00 0.00 N ATOM 496 CA SER A 31 8.128 4.369 -7.067 1.00 0.00 C ATOM 497 C SER A 31 8.152 4.109 -8.576 1.00 0.00 C ATOM 498 O SER A 31 7.588 3.148 -9.060 1.00 0.00 O ATOM 499 CB SER A 31 9.548 4.386 -6.505 1.00 0.00 C ATOM 500 OG SER A 31 10.221 3.197 -6.895 1.00 0.00 O ATOM 0 H SER A 31 8.068 2.541 -5.965 1.00 0.00 H new ATOM 0 HA SER A 31 7.617 5.320 -6.919 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.086 5.260 -6.872 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.520 4.462 -5.418 1.00 0.00 H new ATOM 0 HG SER A 31 9.594 2.444 -6.873 1.00 0.00 H new ATOM 506 N ASN A 32 8.806 4.960 -9.321 1.00 0.00 N ATOM 507 CA ASN A 32 8.871 4.762 -10.798 1.00 0.00 C ATOM 508 C ASN A 32 10.023 3.816 -11.158 1.00 0.00 C ATOM 509 O ASN A 32 10.088 3.297 -12.254 1.00 0.00 O ATOM 510 CB ASN A 32 9.125 6.157 -11.372 1.00 0.00 C ATOM 511 CG ASN A 32 8.937 6.127 -12.890 1.00 0.00 C ATOM 512 OD1 ASN A 32 9.875 6.336 -13.633 1.00 0.00 O ATOM 513 ND2 ASN A 32 7.757 5.874 -13.385 1.00 0.00 N ATOM 0 H ASN A 32 9.297 5.783 -8.971 1.00 0.00 H new ATOM 0 HA ASN A 32 7.959 4.316 -11.195 1.00 0.00 H new ATOM 0 HB2 ASN A 32 8.439 6.876 -10.924 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.135 6.484 -11.127 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.622 5.852 -14.396 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.969 5.698 -12.761 1.00 0.00 H new ATOM 520 N SER A 33 10.931 3.590 -10.246 1.00 0.00 N ATOM 521 CA SER A 33 12.073 2.681 -10.541 1.00 0.00 C ATOM 522 C SER A 33 11.746 1.250 -10.104 1.00 0.00 C ATOM 523 O SER A 33 12.623 0.474 -9.781 1.00 0.00 O ATOM 524 CB SER A 33 13.241 3.236 -9.728 1.00 0.00 C ATOM 525 OG SER A 33 14.010 4.108 -10.545 1.00 0.00 O ATOM 0 H SER A 33 10.930 3.996 -9.310 1.00 0.00 H new ATOM 0 HA SER A 33 12.299 2.640 -11.606 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.869 3.771 -8.854 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.863 2.420 -9.361 1.00 0.00 H new ATOM 0 HG SER A 33 14.759 4.467 -10.025 1.00 0.00 H new ATOM 531 N CYS A 34 10.491 0.895 -10.093 1.00 0.00 N ATOM 532 CA CYS A 34 10.112 -0.487 -9.678 1.00 0.00 C ATOM 533 C CYS A 34 9.583 -1.270 -10.883 1.00 0.00 C ATOM 534 O CYS A 34 8.636 -0.867 -11.530 1.00 0.00 O ATOM 535 CB CYS A 34 9.010 -0.302 -8.634 1.00 0.00 C ATOM 536 SG CYS A 34 9.750 0.154 -7.046 1.00 0.00 S ATOM 0 H CYS A 34 9.712 1.500 -10.353 1.00 0.00 H new ATOM 0 HA CYS A 34 10.959 -1.046 -9.279 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.314 0.472 -8.958 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.436 -1.223 -8.529 1.00 0.00 H new ATOM 541 N SER A 35 10.186 -2.386 -11.191 1.00 0.00 N ATOM 542 CA SER A 35 9.715 -3.190 -12.355 1.00 0.00 C ATOM 543 C SER A 35 8.265 -3.632 -12.139 1.00 0.00 C ATOM 544 O SER A 35 7.468 -3.651 -13.056 1.00 0.00 O ATOM 545 CB SER A 35 10.643 -4.403 -12.402 1.00 0.00 C ATOM 546 OG SER A 35 11.366 -4.391 -13.625 1.00 0.00 O ATOM 0 H SER A 35 10.983 -2.775 -10.688 1.00 0.00 H new ATOM 0 HA SER A 35 9.740 -2.623 -13.285 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.332 -4.381 -11.558 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.064 -5.322 -12.317 1.00 0.00 H new ATOM 0 HG SER A 35 11.964 -5.167 -13.659 1.00 0.00 H new ATOM 552 N GLN A 36 7.918 -3.987 -10.932 1.00 0.00 N ATOM 553 CA GLN A 36 6.520 -4.428 -10.656 1.00 0.00 C ATOM 554 C GLN A 36 5.721 -3.291 -10.012 1.00 0.00 C ATOM 555 O GLN A 36 5.383 -3.342 -8.845 1.00 0.00 O ATOM 556 CB GLN A 36 6.661 -5.604 -9.688 1.00 0.00 C ATOM 557 CG GLN A 36 5.277 -6.166 -9.359 1.00 0.00 C ATOM 558 CD GLN A 36 5.086 -7.503 -10.077 1.00 0.00 C ATOM 559 OE1 GLN A 36 5.091 -7.562 -11.290 1.00 0.00 O ATOM 560 NE2 GLN A 36 4.915 -8.589 -9.372 1.00 0.00 N ATOM 0 H GLN A 36 8.542 -3.991 -10.125 1.00 0.00 H new ATOM 0 HA GLN A 36 5.988 -4.710 -11.565 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.284 -6.381 -10.132 1.00 0.00 H new ATOM 0 HB3 GLN A 36 7.159 -5.279 -8.775 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.174 -6.301 -8.282 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.504 -5.462 -9.667 1.00 0.00 H new ATOM 0 HE21 GLN A 36 4.911 -8.540 -8.353 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.786 -9.486 -9.840 1.00 0.00 H new ATOM 569 N ARG A 37 5.415 -2.268 -10.762 1.00 0.00 N ATOM 570 CA ARG A 37 4.636 -1.129 -10.194 1.00 0.00 C ATOM 571 C ARG A 37 3.362 -1.644 -9.518 1.00 0.00 C ATOM 572 O ARG A 37 2.632 -2.439 -10.077 1.00 0.00 O ATOM 573 CB ARG A 37 4.285 -0.251 -11.394 1.00 0.00 C ATOM 574 CG ARG A 37 5.501 0.589 -11.787 1.00 0.00 C ATOM 575 CD ARG A 37 5.054 2.015 -12.117 1.00 0.00 C ATOM 576 NE ARG A 37 6.216 2.631 -12.816 1.00 0.00 N ATOM 577 CZ ARG A 37 6.178 2.815 -14.107 1.00 0.00 C ATOM 578 NH1 ARG A 37 5.344 3.678 -14.619 1.00 0.00 N ATOM 579 NH2 ARG A 37 6.975 2.136 -14.888 1.00 0.00 N ATOM 0 H ARG A 37 5.671 -2.171 -11.745 1.00 0.00 H new ATOM 0 HA ARG A 37 5.199 -0.581 -9.438 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.973 -0.872 -12.233 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.445 0.399 -11.149 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.225 0.603 -10.972 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.000 0.145 -12.648 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.167 2.014 -12.751 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.799 2.568 -11.213 1.00 0.00 H new ATOM 0 HE ARG A 37 7.042 2.909 -12.285 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.722 4.209 -14.010 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.314 3.822 -15.628 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.628 1.461 -14.489 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.945 2.280 -15.897 1.00 0.00 H new ATOM 593 N ALA A 38 3.088 -1.200 -8.322 1.00 0.00 N ATOM 594 CA ALA A 38 1.860 -1.669 -7.620 1.00 0.00 C ATOM 595 C ALA A 38 1.627 -0.849 -6.348 1.00 0.00 C ATOM 596 O ALA A 38 2.465 -0.070 -5.938 1.00 0.00 O ATOM 597 CB ALA A 38 2.140 -3.131 -7.271 1.00 0.00 C ATOM 0 H ALA A 38 3.660 -0.535 -7.802 1.00 0.00 H new ATOM 0 HA ALA A 38 0.966 -1.558 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.280 -3.552 -6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.321 -3.695 -8.186 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.018 -3.190 -6.628 1.00 0.00 H new ATOM 603 N VAL A 39 0.499 -1.023 -5.717 1.00 0.00 N ATOM 604 CA VAL A 39 0.218 -0.257 -4.468 1.00 0.00 C ATOM 605 C VAL A 39 0.538 -1.122 -3.246 1.00 0.00 C ATOM 606 O VAL A 39 0.764 -2.310 -3.357 1.00 0.00 O ATOM 607 CB VAL A 39 -1.276 0.066 -4.529 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.721 0.708 -3.211 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.538 1.040 -5.678 1.00 0.00 C ATOM 0 H VAL A 39 -0.240 -1.661 -6.011 1.00 0.00 H new ATOM 0 HA VAL A 39 0.822 0.647 -4.386 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.837 -0.855 -4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.786 0.936 -3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.535 0.017 -2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.160 1.628 -3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.602 1.271 -5.723 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.974 1.958 -5.513 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.225 0.586 -6.618 1.00 0.00 H new ATOM 619 N ILE A 40 0.563 -0.536 -2.081 1.00 0.00 N ATOM 620 CA ILE A 40 0.871 -1.324 -0.856 1.00 0.00 C ATOM 621 C ILE A 40 -0.022 -0.859 0.304 1.00 0.00 C ATOM 622 O ILE A 40 -0.236 0.319 0.505 1.00 0.00 O ATOM 623 CB ILE A 40 2.349 -1.027 -0.567 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.232 -1.800 -1.544 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.711 -1.439 0.863 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.549 -1.045 -1.740 1.00 0.00 C ATOM 0 H ILE A 40 0.383 0.456 -1.925 1.00 0.00 H new ATOM 0 HA ILE A 40 0.689 -2.391 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 40 2.513 0.044 -0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.427 -2.802 -1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.721 -1.917 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.763 -1.221 1.049 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.094 -0.883 1.569 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.534 -2.507 0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.183 -1.594 -2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.343 -0.052 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.060 -0.951 -0.782 1.00 0.00 H new ATOM 638 N PHE A 41 -0.517 -1.781 1.078 1.00 0.00 N ATOM 639 CA PHE A 41 -1.370 -1.419 2.240 1.00 0.00 C ATOM 640 C PHE A 41 -0.654 -1.858 3.516 1.00 0.00 C ATOM 641 O PHE A 41 -0.393 -3.029 3.710 1.00 0.00 O ATOM 642 CB PHE A 41 -2.662 -2.218 2.051 1.00 0.00 C ATOM 643 CG PHE A 41 -3.351 -1.778 0.783 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.672 -0.432 0.599 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.670 -2.715 -0.208 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.314 -0.016 -0.573 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.313 -2.302 -1.381 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.635 -0.950 -1.563 1.00 0.00 C ATOM 0 H PHE A 41 -0.365 -2.782 0.953 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.572 -0.350 2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.438 -3.284 2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.322 -2.068 2.906 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.424 0.290 1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.420 -3.756 -0.067 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.561 1.026 -0.713 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.561 -3.024 -2.145 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.131 -0.630 -2.467 1.00 0.00 H new ATOM 658 N THR A 42 -0.311 -0.945 4.378 1.00 0.00 N ATOM 659 CA THR A 42 0.410 -1.352 5.616 1.00 0.00 C ATOM 660 C THR A 42 -0.575 -1.597 6.758 1.00 0.00 C ATOM 661 O THR A 42 -1.675 -1.080 6.768 1.00 0.00 O ATOM 662 CB THR A 42 1.357 -0.196 5.937 1.00 0.00 C ATOM 663 OG1 THR A 42 2.144 -0.535 7.070 1.00 0.00 O ATOM 664 CG2 THR A 42 0.547 1.061 6.236 1.00 0.00 C ATOM 0 H THR A 42 -0.495 0.054 4.283 1.00 0.00 H new ATOM 0 HA THR A 42 0.957 -2.285 5.480 1.00 0.00 H new ATOM 0 HB THR A 42 2.008 -0.010 5.083 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.210 -1.510 7.143 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.224 1.884 6.465 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.058 1.319 5.367 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.105 0.879 7.091 1.00 0.00 H new ATOM 672 N THR A 43 -0.192 -2.400 7.714 1.00 0.00 N ATOM 673 CA THR A 43 -1.109 -2.697 8.848 1.00 0.00 C ATOM 674 C THR A 43 -0.680 -1.951 10.112 1.00 0.00 C ATOM 675 O THR A 43 0.302 -1.237 10.125 1.00 0.00 O ATOM 676 CB THR A 43 -1.004 -4.209 9.054 1.00 0.00 C ATOM 677 OG1 THR A 43 0.357 -4.607 8.956 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.827 -4.929 7.986 1.00 0.00 C ATOM 0 H THR A 43 0.716 -2.862 7.757 1.00 0.00 H new ATOM 0 HA THR A 43 -2.130 -2.379 8.637 1.00 0.00 H new ATOM 0 HB THR A 43 -1.387 -4.469 10.041 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.570 -5.225 9.686 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.752 -6.006 8.133 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.871 -4.624 8.064 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.446 -4.671 6.998 1.00 0.00 H new ATOM 686 N LYS A 44 -1.420 -2.114 11.175 1.00 0.00 N ATOM 687 CA LYS A 44 -1.072 -1.419 12.446 1.00 0.00 C ATOM 688 C LYS A 44 0.135 -2.091 13.107 1.00 0.00 C ATOM 689 O LYS A 44 0.816 -1.500 13.922 1.00 0.00 O ATOM 690 CB LYS A 44 -2.314 -1.562 13.326 1.00 0.00 C ATOM 691 CG LYS A 44 -2.638 -0.213 13.970 1.00 0.00 C ATOM 692 CD LYS A 44 -4.061 -0.244 14.533 1.00 0.00 C ATOM 693 CE LYS A 44 -5.049 0.182 13.445 1.00 0.00 C ATOM 694 NZ LYS A 44 -4.987 1.670 13.428 1.00 0.00 N ATOM 0 H LYS A 44 -2.253 -2.701 11.217 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.803 -0.375 12.285 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.159 -1.905 12.729 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.143 -2.314 14.097 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.925 0.002 14.766 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.544 0.585 13.234 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.302 -1.247 14.886 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.139 0.423 15.391 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.773 -0.235 12.477 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.057 -0.168 13.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.861 2.059 13.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.171 1.990 13.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.885 2.002 12.448 1.00 0.00 H new ATOM 708 N ARG A 45 0.405 -3.320 12.761 1.00 0.00 N ATOM 709 CA ARG A 45 1.566 -4.029 13.372 1.00 0.00 C ATOM 710 C ARG A 45 2.866 -3.610 12.680 1.00 0.00 C ATOM 711 O ARG A 45 3.941 -3.725 13.236 1.00 0.00 O ATOM 712 CB ARG A 45 1.290 -5.513 13.136 1.00 0.00 C ATOM 713 CG ARG A 45 2.120 -6.349 14.110 1.00 0.00 C ATOM 714 CD ARG A 45 1.217 -6.877 15.227 1.00 0.00 C ATOM 715 NE ARG A 45 1.002 -5.711 16.128 1.00 0.00 N ATOM 716 CZ ARG A 45 1.786 -5.526 17.154 1.00 0.00 C ATOM 717 NH1 ARG A 45 1.527 -6.117 18.289 1.00 0.00 N ATOM 718 NH2 ARG A 45 2.829 -4.750 17.045 1.00 0.00 N ATOM 0 H ARG A 45 -0.128 -3.864 12.082 1.00 0.00 H new ATOM 0 HA ARG A 45 1.681 -3.797 14.431 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.229 -5.722 13.273 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.537 -5.781 12.109 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.589 -7.180 13.584 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.923 -5.745 14.532 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.273 -7.249 14.829 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.687 -7.705 15.757 1.00 0.00 H new ATOM 0 HE ARG A 45 0.242 -5.057 15.943 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.711 -6.724 18.374 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.140 -5.972 19.091 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.031 -4.289 16.158 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.443 -4.605 17.847 1.00 0.00 H new ATOM 732 N GLY A 46 2.777 -3.129 11.472 1.00 0.00 N ATOM 733 CA GLY A 46 4.008 -2.707 10.745 1.00 0.00 C ATOM 734 C GLY A 46 4.179 -3.546 9.472 1.00 0.00 C ATOM 735 O GLY A 46 5.132 -3.378 8.737 1.00 0.00 O ATOM 0 H GLY A 46 1.905 -3.009 10.956 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.944 -1.650 10.488 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.879 -2.826 11.389 1.00 0.00 H new ATOM 739 N LYS A 47 3.270 -4.446 9.200 1.00 0.00 N ATOM 740 CA LYS A 47 3.396 -5.282 7.974 1.00 0.00 C ATOM 741 C LYS A 47 2.922 -4.493 6.750 1.00 0.00 C ATOM 742 O LYS A 47 2.120 -3.587 6.860 1.00 0.00 O ATOM 743 CB LYS A 47 2.487 -6.486 8.222 1.00 0.00 C ATOM 744 CG LYS A 47 3.210 -7.769 7.808 1.00 0.00 C ATOM 745 CD LYS A 47 4.105 -8.245 8.955 1.00 0.00 C ATOM 746 CE LYS A 47 4.768 -9.569 8.570 1.00 0.00 C ATOM 747 NZ LYS A 47 4.259 -10.555 9.565 1.00 0.00 N ATOM 0 H LYS A 47 2.448 -4.636 9.774 1.00 0.00 H new ATOM 0 HA LYS A 47 4.426 -5.583 7.780 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.212 -6.536 9.275 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.562 -6.379 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.485 -8.542 7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.810 -7.589 6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.866 -7.495 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.515 -8.372 9.862 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.505 -9.862 7.553 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.855 -9.493 8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.669 -11.490 9.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.530 -10.253 10.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.223 -10.611 9.500 1.00 0.00 H new ATOM 761 N LYS A 48 3.411 -4.826 5.588 1.00 0.00 N ATOM 762 CA LYS A 48 2.983 -4.089 4.365 1.00 0.00 C ATOM 763 C LYS A 48 2.508 -5.069 3.289 1.00 0.00 C ATOM 764 O LYS A 48 3.263 -5.887 2.802 1.00 0.00 O ATOM 765 CB LYS A 48 4.228 -3.335 3.899 1.00 0.00 C ATOM 766 CG LYS A 48 3.988 -1.827 4.007 1.00 0.00 C ATOM 767 CD LYS A 48 5.003 -1.218 4.978 1.00 0.00 C ATOM 768 CE LYS A 48 6.386 -1.203 4.327 1.00 0.00 C ATOM 769 NZ LYS A 48 6.332 -0.090 3.340 1.00 0.00 N ATOM 0 H LYS A 48 4.086 -5.574 5.432 1.00 0.00 H new ATOM 0 HA LYS A 48 2.150 -3.414 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.087 -3.621 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.463 -3.603 2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.082 -1.362 3.026 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.974 -1.633 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.704 -0.204 5.245 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.030 -1.796 5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.169 -1.037 5.067 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.604 -2.153 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.289 0.288 3.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.955 -0.444 2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.714 0.665 3.701 1.00 0.00 H new ATOM 783 N VAL A 49 1.260 -4.990 2.919 1.00 0.00 N ATOM 784 CA VAL A 49 0.729 -5.918 1.876 1.00 0.00 C ATOM 785 C VAL A 49 0.733 -5.241 0.501 1.00 0.00 C ATOM 786 O VAL A 49 0.095 -4.229 0.297 1.00 0.00 O ATOM 787 CB VAL A 49 -0.704 -6.225 2.314 1.00 0.00 C ATOM 788 CG1 VAL A 49 -1.337 -7.212 1.332 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.688 -6.840 3.715 1.00 0.00 C ATOM 0 H VAL A 49 0.584 -4.324 3.292 1.00 0.00 H new ATOM 0 HA VAL A 49 1.334 -6.820 1.784 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.285 -5.303 2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.358 -7.431 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.348 -6.775 0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.756 -8.134 1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.709 -7.059 4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.107 -7.762 3.701 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.237 -6.137 4.416 1.00 0.00 H new ATOM 799 N CYS A 50 1.443 -5.795 -0.445 1.00 0.00 N ATOM 800 CA CYS A 50 1.477 -5.183 -1.807 1.00 0.00 C ATOM 801 C CYS A 50 0.142 -5.424 -2.517 1.00 0.00 C ATOM 802 O CYS A 50 -0.610 -6.308 -2.156 1.00 0.00 O ATOM 803 CB CYS A 50 2.606 -5.907 -2.543 1.00 0.00 C ATOM 804 SG CYS A 50 4.147 -4.971 -2.369 1.00 0.00 S ATOM 0 H CYS A 50 2.000 -6.643 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 50 1.639 -4.106 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.732 -6.911 -2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.353 -6.018 -3.598 1.00 0.00 H new ATOM 809 N THR A 51 -0.157 -4.653 -3.527 1.00 0.00 N ATOM 810 CA THR A 51 -1.444 -4.844 -4.258 1.00 0.00 C ATOM 811 C THR A 51 -1.362 -4.206 -5.649 1.00 0.00 C ATOM 812 O THR A 51 -0.411 -3.523 -5.974 1.00 0.00 O ATOM 813 CB THR A 51 -2.494 -4.135 -3.401 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.923 -2.969 -2.824 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.969 -5.076 -2.293 1.00 0.00 C ATOM 0 H THR A 51 0.434 -3.899 -3.878 1.00 0.00 H new ATOM 0 HA THR A 51 -1.684 -5.897 -4.407 1.00 0.00 H new ATOM 0 HB THR A 51 -3.343 -3.853 -4.024 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.359 -2.781 -1.967 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.717 -4.571 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.407 -5.970 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.122 -5.359 -1.668 1.00 0.00 H new ATOM 823 N HIS A 52 -2.351 -4.423 -6.475 1.00 0.00 N ATOM 824 CA HIS A 52 -2.327 -3.831 -7.841 1.00 0.00 C ATOM 825 C HIS A 52 -3.359 -2.697 -7.949 1.00 0.00 C ATOM 826 O HIS A 52 -4.485 -2.852 -7.520 1.00 0.00 O ATOM 827 CB HIS A 52 -2.701 -4.981 -8.778 1.00 0.00 C ATOM 828 CG HIS A 52 -1.471 -5.489 -9.478 1.00 0.00 C ATOM 829 ND1 HIS A 52 -1.441 -6.719 -10.119 1.00 0.00 N ATOM 830 CD2 HIS A 52 -0.220 -4.948 -9.649 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.211 -6.875 -10.640 1.00 0.00 C ATOM 832 NE2 HIS A 52 0.574 -5.826 -10.382 1.00 0.00 N ATOM 0 H HIS A 52 -3.174 -4.985 -6.261 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.355 -3.402 -8.086 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.167 -5.787 -8.211 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.433 -4.642 -9.511 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.212 -7.384 -10.183 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.099 -3.988 -9.272 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.104 -7.744 -11.199 1.00 0.00 H new ATOM 840 N PRO A 53 -2.949 -1.592 -8.524 1.00 0.00 N ATOM 841 CA PRO A 53 -3.869 -0.436 -8.680 1.00 0.00 C ATOM 842 C PRO A 53 -4.956 -0.750 -9.715 1.00 0.00 C ATOM 843 O PRO A 53 -5.959 -0.070 -9.799 1.00 0.00 O ATOM 844 CB PRO A 53 -2.956 0.689 -9.162 1.00 0.00 C ATOM 845 CG PRO A 53 -1.801 -0.004 -9.808 1.00 0.00 C ATOM 846 CD PRO A 53 -1.618 -1.310 -9.082 1.00 0.00 C ATOM 0 HA PRO A 53 -4.397 -0.181 -7.761 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.471 1.341 -9.868 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.628 1.314 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.995 -0.174 -10.867 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.899 0.605 -9.743 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.292 -2.101 -9.758 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.865 -1.230 -8.298 1.00 0.00 H new ATOM 854 N ARG A 54 -4.769 -1.778 -10.498 1.00 0.00 N ATOM 855 CA ARG A 54 -5.796 -2.137 -11.518 1.00 0.00 C ATOM 856 C ARG A 54 -7.035 -2.714 -10.829 1.00 0.00 C ATOM 857 O ARG A 54 -8.130 -2.665 -11.352 1.00 0.00 O ATOM 858 CB ARG A 54 -5.127 -3.197 -12.394 1.00 0.00 C ATOM 859 CG ARG A 54 -5.694 -3.125 -13.812 1.00 0.00 C ATOM 860 CD ARG A 54 -4.805 -3.938 -14.756 1.00 0.00 C ATOM 861 NE ARG A 54 -5.748 -4.583 -15.711 1.00 0.00 N ATOM 862 CZ ARG A 54 -5.297 -5.121 -16.811 1.00 0.00 C ATOM 863 NH1 ARG A 54 -4.582 -6.210 -16.761 1.00 0.00 N ATOM 864 NH2 ARG A 54 -5.560 -4.566 -17.963 1.00 0.00 N ATOM 0 H ARG A 54 -3.949 -2.385 -10.475 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.125 -1.276 -12.100 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.049 -3.038 -12.414 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.295 -4.189 -11.974 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.712 -3.514 -13.829 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.743 -2.088 -14.144 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.092 -3.298 -15.276 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.226 -4.682 -14.210 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.747 -4.604 -15.505 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.374 -6.643 -15.861 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.230 -6.629 -17.622 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.117 -3.713 -18.003 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.208 -4.986 -18.823 1.00 0.00 H new ATOM 878 N LYS A 55 -6.865 -3.265 -9.658 1.00 0.00 N ATOM 879 CA LYS A 55 -8.026 -3.851 -8.929 1.00 0.00 C ATOM 880 C LYS A 55 -8.878 -2.740 -8.308 1.00 0.00 C ATOM 881 O LYS A 55 -8.395 -1.924 -7.549 1.00 0.00 O ATOM 882 CB LYS A 55 -7.404 -4.722 -7.836 1.00 0.00 C ATOM 883 CG LYS A 55 -7.116 -6.117 -8.394 1.00 0.00 C ATOM 884 CD LYS A 55 -5.733 -6.130 -9.045 1.00 0.00 C ATOM 885 CE LYS A 55 -5.846 -6.672 -10.472 1.00 0.00 C ATOM 886 NZ LYS A 55 -6.275 -8.089 -10.312 1.00 0.00 N ATOM 0 H LYS A 55 -5.970 -3.335 -9.174 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.681 -4.423 -9.586 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.482 -4.266 -7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.080 -4.792 -6.984 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.160 -6.856 -7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.876 -6.392 -9.125 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.316 -5.123 -9.059 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.051 -6.749 -8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.571 -6.103 -11.054 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.893 -6.605 -10.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.978 -8.638 -11.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.837 -8.490 -9.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.310 -8.130 -10.222 1.00 0.00 H new ATOM 900 N LYS A 56 -10.144 -2.705 -8.623 1.00 0.00 N ATOM 901 CA LYS A 56 -11.026 -1.649 -8.051 1.00 0.00 C ATOM 902 C LYS A 56 -10.955 -1.662 -6.521 1.00 0.00 C ATOM 903 O LYS A 56 -10.873 -0.629 -5.887 1.00 0.00 O ATOM 904 CB LYS A 56 -12.435 -2.009 -8.523 1.00 0.00 C ATOM 905 CG LYS A 56 -12.531 -1.817 -10.038 1.00 0.00 C ATOM 906 CD LYS A 56 -13.586 -2.766 -10.608 1.00 0.00 C ATOM 907 CE LYS A 56 -14.975 -2.323 -10.145 1.00 0.00 C ATOM 908 NZ LYS A 56 -15.849 -2.493 -11.339 1.00 0.00 N ATOM 0 H LYS A 56 -10.606 -3.362 -9.252 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.729 -0.651 -8.372 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.665 -3.042 -8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.170 -1.382 -8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.793 -0.784 -10.268 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -11.564 -2.011 -10.502 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.538 -2.768 -11.697 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -13.389 -3.786 -10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.325 -2.929 -9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.967 -1.287 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.821 -2.209 -11.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.495 -1.899 -12.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -15.842 -3.490 -11.635 1.00 0.00 H new ATOM 922 N TRP A 57 -10.987 -2.821 -5.919 1.00 0.00 N ATOM 923 CA TRP A 57 -10.923 -2.881 -4.430 1.00 0.00 C ATOM 924 C TRP A 57 -9.645 -2.185 -3.930 1.00 0.00 C ATOM 925 O TRP A 57 -9.646 -1.514 -2.918 1.00 0.00 O ATOM 926 CB TRP A 57 -10.953 -4.389 -4.085 1.00 0.00 C ATOM 927 CG TRP A 57 -9.567 -4.952 -3.959 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.934 -5.688 -4.901 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.639 -4.828 -2.843 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.675 -6.023 -4.433 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.448 -5.514 -3.169 1.00 0.00 C ATOM 932 CE3 TRP A 57 -8.716 -4.189 -1.591 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.370 -5.568 -2.285 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -7.633 -4.241 -0.699 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.462 -4.929 -1.046 1.00 0.00 C ATOM 0 H TRP A 57 -11.054 -3.723 -6.390 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.750 -2.362 -3.945 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.494 -4.539 -3.151 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.498 -4.930 -4.859 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.343 -5.968 -5.860 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.998 -6.578 -4.957 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.614 -3.656 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.470 -6.100 -2.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -7.702 -3.748 0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -5.632 -4.965 -0.356 1.00 0.00 H new ATOM 946 N VAL A 58 -8.559 -2.342 -4.641 1.00 0.00 N ATOM 947 CA VAL A 58 -7.288 -1.691 -4.214 1.00 0.00 C ATOM 948 C VAL A 58 -7.451 -0.173 -4.234 1.00 0.00 C ATOM 949 O VAL A 58 -7.163 0.507 -3.269 1.00 0.00 O ATOM 950 CB VAL A 58 -6.248 -2.132 -5.241 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.909 -1.458 -4.934 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.080 -3.650 -5.171 1.00 0.00 C ATOM 0 H VAL A 58 -8.499 -2.892 -5.498 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.998 -1.971 -3.201 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.578 -1.846 -6.240 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.167 -1.773 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.028 -0.375 -4.980 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.578 -1.745 -3.936 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.338 -3.968 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.749 -3.934 -4.172 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.033 -4.132 -5.388 1.00 0.00 H new ATOM 962 N GLN A 59 -7.930 0.368 -5.322 1.00 0.00 N ATOM 963 CA GLN A 59 -8.129 1.839 -5.385 1.00 0.00 C ATOM 964 C GLN A 59 -9.089 2.250 -4.272 1.00 0.00 C ATOM 965 O GLN A 59 -9.071 3.369 -3.799 1.00 0.00 O ATOM 966 CB GLN A 59 -8.741 2.105 -6.761 1.00 0.00 C ATOM 967 CG GLN A 59 -7.658 1.974 -7.833 1.00 0.00 C ATOM 968 CD GLN A 59 -7.202 3.366 -8.273 1.00 0.00 C ATOM 969 OE1 GLN A 59 -7.084 3.635 -9.452 1.00 0.00 O ATOM 970 NE2 GLN A 59 -6.938 4.268 -7.368 1.00 0.00 N ATOM 0 H GLN A 59 -8.190 -0.145 -6.165 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.206 2.403 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.548 1.398 -6.955 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.178 3.103 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.811 1.409 -7.442 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.044 1.419 -8.688 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.037 4.042 -6.378 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.632 5.199 -7.650 1.00 0.00 H new ATOM 979 N LYS A 60 -9.920 1.338 -3.840 1.00 0.00 N ATOM 980 CA LYS A 60 -10.873 1.658 -2.748 1.00 0.00 C ATOM 981 C LYS A 60 -10.123 1.694 -1.414 1.00 0.00 C ATOM 982 O LYS A 60 -10.446 2.463 -0.531 1.00 0.00 O ATOM 983 CB LYS A 60 -11.897 0.523 -2.762 1.00 0.00 C ATOM 984 CG LYS A 60 -13.256 1.054 -2.301 1.00 0.00 C ATOM 985 CD LYS A 60 -13.858 1.938 -3.396 1.00 0.00 C ATOM 986 CE LYS A 60 -15.333 1.575 -3.592 1.00 0.00 C ATOM 987 NZ LYS A 60 -15.855 2.591 -4.547 1.00 0.00 N ATOM 0 H LYS A 60 -9.976 0.385 -4.200 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.353 2.628 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -11.979 0.106 -3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.569 -0.284 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.927 0.224 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.141 1.625 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.764 2.989 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.312 1.802 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.442 0.566 -3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.876 1.605 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.862 2.409 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.744 3.541 -4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.324 2.534 -5.439 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.117 0.871 -1.266 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.345 0.868 0.009 1.00 0.00 C ATOM 1003 C TYR A 61 -7.411 2.076 0.048 1.00 0.00 C ATOM 1004 O TYR A 61 -7.190 2.668 1.084 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.546 -0.436 -0.004 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.207 -1.443 0.906 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.532 -1.832 0.675 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.493 -1.992 1.978 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.143 -2.769 1.517 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.104 -2.929 2.820 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.429 -3.318 2.589 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.031 -4.242 3.418 1.00 0.00 O ATOM 0 H TYR A 61 -8.799 0.205 -1.970 1.00 0.00 H new ATOM 0 HA TYR A 61 -8.989 0.931 0.886 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.489 -0.830 -1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.523 -0.251 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.083 -1.409 -0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.471 -1.693 2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.165 -3.068 1.340 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.553 -3.352 3.647 1.00 0.00 H new ATOM 0 HH TYR A 61 -9.559 -4.268 4.276 1.00 0.00 H new ATOM 1022 N ILE A 62 -6.872 2.458 -1.076 1.00 0.00 N ATOM 1023 CA ILE A 62 -5.969 3.642 -1.095 1.00 0.00 C ATOM 1024 C ILE A 62 -6.769 4.887 -0.712 1.00 0.00 C ATOM 1025 O ILE A 62 -6.355 5.680 0.109 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.467 3.747 -2.535 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.701 2.475 -2.903 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.537 4.955 -2.665 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.327 2.516 -4.386 1.00 0.00 C ATOM 0 H ILE A 62 -7.017 2.004 -1.978 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.140 3.551 -0.393 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.317 3.868 -3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.802 2.390 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.312 1.597 -2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.179 5.030 -3.692 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.081 5.863 -2.403 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.688 4.834 -1.993 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.781 1.610 -4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.233 2.581 -4.988 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.700 3.386 -4.579 1.00 0.00 H new ATOM 1041 N SER A 63 -7.924 5.054 -1.299 1.00 0.00 N ATOM 1042 CA SER A 63 -8.764 6.237 -0.964 1.00 0.00 C ATOM 1043 C SER A 63 -9.260 6.122 0.480 1.00 0.00 C ATOM 1044 O SER A 63 -9.385 7.106 1.183 1.00 0.00 O ATOM 1045 CB SER A 63 -9.937 6.184 -1.944 1.00 0.00 C ATOM 1046 OG SER A 63 -10.772 5.080 -1.620 1.00 0.00 O ATOM 0 H SER A 63 -8.320 4.422 -1.995 1.00 0.00 H new ATOM 0 HA SER A 63 -8.217 7.176 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.507 7.112 -1.897 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.568 6.088 -2.965 1.00 0.00 H new ATOM 0 HG SER A 63 -11.525 5.045 -2.246 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.532 4.925 0.931 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.007 4.749 2.333 1.00 0.00 C ATOM 1054 C LEU A 64 -8.832 4.909 3.302 1.00 0.00 C ATOM 1055 O LEU A 64 -8.959 5.511 4.350 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.567 3.325 2.396 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.084 3.364 2.202 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.516 2.190 1.320 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.775 3.259 3.564 1.00 0.00 C ATOM 0 H LEU A 64 -9.446 4.065 0.390 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.759 5.487 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.107 2.707 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.324 2.869 3.356 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.365 4.302 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.597 2.217 1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.024 2.263 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.235 1.252 1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.856 3.287 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.494 2.321 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.468 4.094 4.193 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.687 4.382 2.958 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.507 4.514 3.862 1.00 0.00 C ATOM 1073 C LEU A 65 -5.867 5.899 3.701 1.00 0.00 C ATOM 1074 O LEU A 65 -4.685 6.020 3.448 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.525 3.418 3.419 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.922 2.065 4.025 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.856 1.017 3.689 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.032 2.191 5.546 1.00 0.00 C ATOM 0 H LEU A 65 -7.518 3.868 2.094 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.786 4.408 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.516 3.347 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.514 3.680 3.730 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.883 1.760 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.140 0.057 4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.772 0.918 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.896 1.330 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.314 1.228 5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.071 2.501 5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.790 2.934 5.796 1.00 0.00 H new