USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 466 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 50 HIS : no HD1:sc= -2.53! C(o=-3.7!,f=-8.5!) USER MOD Set 1.2: A 71 TYR OH : rot 68:sc= -1.17! USER MOD Set 2.1: A 48 CYS SG : rot -170:sc= -0.0931 USER MOD Set 2.2: A 51 CYS SG : rot 180:sc= 1.23 USER MOD Set 2.3: A 53 THR OG1 : rot 105:sc= 1.12 USER MOD Set 2.4: A 64 HIS : no HD1:sc= -1.47! K(o=0.78!,f=-1.6) USER MOD Set 2.5: A 69 HIS : no HD1:sc= 0 X(o=0.78,f=0.78) USER MOD Set 3.1: A 18 CYS SG : rot 180:sc= -2.56 USER MOD Set 3.2: A 21 CYS SG : rot -128:sc= -2.45! USER MOD Set 3.3: A 34 HIS : no HE2:sc= -0.816 K(o=-11,f=-16!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -4.78 K(o=-11,f=-9.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-0.31) USER MOD Single : A 26 THR OG1 : rot -26:sc= 0.123 USER MOD Single : A 27 GLN : amide:sc=-0.00767 X(o=-0.0077,f=0.031) USER MOD Single : A 28 SER OG : rot 180:sc= -0.187 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 165:sc= -0.733 (180deg=-2.01!) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= 0.0175 (180deg=0) USER MOD Single : A 33 MET CE :methyl 157:sc= 0 (180deg=-0.269) USER MOD Single : A 37 GLN : amide:sc= -0.135 K(o=-0.14,f=-1.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 45 LYS NZ :NH3+ 155:sc= -0.115 (180deg=-0.53) USER MOD Single : A 47 HIS : no HD1:sc= -1.39 X(o=-1.4,f=-1) USER MOD Single : A 58 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.277) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.315) USER MOD Single : A 68 GLN : amide:sc= -0.723 K(o=-0.72,f=-4.3!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -9.893 -4.835 -7.747 1.00 0.00 N ATOM 155 CA LYS A 14 -8.691 -4.300 -7.119 1.00 0.00 C ATOM 156 C LYS A 14 -8.672 -4.612 -5.626 1.00 0.00 C ATOM 157 O LYS A 14 -9.424 -4.038 -4.838 1.00 0.00 O ATOM 158 CB LYS A 14 -8.607 -2.788 -7.336 1.00 0.00 C ATOM 159 CG LYS A 14 -8.321 -2.395 -8.775 1.00 0.00 C ATOM 160 CD LYS A 14 -9.602 -2.118 -9.543 1.00 0.00 C ATOM 161 CE LYS A 14 -9.390 -2.245 -11.044 1.00 0.00 C ATOM 162 NZ LYS A 14 -10.421 -1.497 -11.815 1.00 0.00 N ATOM 0 HA LYS A 14 -7.827 -4.776 -7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.546 -2.332 -7.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.826 -2.380 -6.695 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.687 -1.509 -8.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.766 -3.193 -9.268 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.377 -2.815 -9.224 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.959 -1.115 -9.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.400 -1.871 -11.304 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.417 -3.297 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.242 -1.608 -12.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.364 -1.871 -11.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.378 -0.489 -11.564 1.00 0.00 H new ATOM 176 N PRO A 15 -7.792 -5.542 -5.225 1.00 0.00 N ATOM 177 CA PRO A 15 -7.654 -5.949 -3.824 1.00 0.00 C ATOM 178 C PRO A 15 -7.037 -4.854 -2.960 1.00 0.00 C ATOM 179 O PRO A 15 -6.841 -5.034 -1.758 1.00 0.00 O ATOM 180 CB PRO A 15 -6.720 -7.160 -3.897 1.00 0.00 C ATOM 181 CG PRO A 15 -5.939 -6.961 -5.150 1.00 0.00 C ATOM 182 CD PRO A 15 -6.865 -6.267 -6.110 1.00 0.00 C ATOM 0 HA PRO A 15 -8.619 -6.164 -3.365 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.066 -7.209 -3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.283 -8.093 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.049 -6.360 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.601 -7.915 -5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.325 -5.588 -6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.391 -6.978 -6.747 1.00 0.00 H new ATOM 190 N TYR A 16 -6.735 -3.718 -3.580 1.00 0.00 N ATOM 191 CA TYR A 16 -6.139 -2.594 -2.868 1.00 0.00 C ATOM 192 C TYR A 16 -6.909 -1.305 -3.143 1.00 0.00 C ATOM 193 O TYR A 16 -7.618 -1.195 -4.143 1.00 0.00 O ATOM 194 CB TYR A 16 -4.675 -2.424 -3.275 1.00 0.00 C ATOM 195 CG TYR A 16 -3.752 -3.449 -2.658 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.196 -3.245 -1.401 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.435 -4.623 -3.331 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.351 -4.179 -0.833 1.00 0.00 C ATOM 199 CE2 TYR A 16 -2.592 -5.563 -2.770 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.053 -5.336 -1.521 1.00 0.00 C ATOM 201 OH TYR A 16 -1.212 -6.270 -0.959 1.00 0.00 O ATOM 0 H TYR A 16 -6.893 -3.552 -4.574 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.190 -2.805 -1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.599 -2.486 -4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.340 -1.427 -2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.428 -2.341 -0.858 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.855 -4.804 -4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.926 -4.004 0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.357 -6.470 -3.306 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.107 -7.027 -1.573 1.00 0.00 H new ATOM 211 N GLU A 17 -6.762 -0.333 -2.249 1.00 0.00 N ATOM 212 CA GLU A 17 -7.442 0.948 -2.395 1.00 0.00 C ATOM 213 C GLU A 17 -6.819 2.002 -1.484 1.00 0.00 C ATOM 214 O GLU A 17 -6.487 1.725 -0.331 1.00 0.00 O ATOM 215 CB GLU A 17 -8.931 0.799 -2.076 1.00 0.00 C ATOM 216 CG GLU A 17 -9.721 2.087 -2.238 1.00 0.00 C ATOM 217 CD GLU A 17 -10.969 2.118 -1.379 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.629 1.066 -1.250 1.00 0.00 O ATOM 219 OE2 GLU A 17 -11.287 3.196 -0.834 1.00 0.00 O ATOM 0 H GLU A 17 -6.178 -0.408 -1.416 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.330 1.274 -3.429 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.359 0.036 -2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.040 0.442 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.085 2.934 -1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.002 2.207 -3.284 1.00 0.00 H new ATOM 226 N CYS A 18 -6.663 3.212 -2.010 1.00 0.00 N ATOM 227 CA CYS A 18 -6.079 4.309 -1.248 1.00 0.00 C ATOM 228 C CYS A 18 -7.053 4.813 -0.187 1.00 0.00 C ATOM 229 O CYS A 18 -8.176 5.211 -0.499 1.00 0.00 O ATOM 230 CB CYS A 18 -5.687 5.455 -2.181 1.00 0.00 C ATOM 231 SG CYS A 18 -4.760 6.795 -1.366 1.00 0.00 S ATOM 0 H CYS A 18 -6.933 3.458 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.185 3.935 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.085 5.055 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.590 5.872 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.464 7.711 -2.239 1.00 0.00 H new ATOM 236 N TYR A 19 -6.616 4.792 1.067 1.00 0.00 N ATOM 237 CA TYR A 19 -7.450 5.244 2.175 1.00 0.00 C ATOM 238 C TYR A 19 -7.407 6.764 2.304 1.00 0.00 C ATOM 239 O TYR A 19 -7.707 7.317 3.362 1.00 0.00 O ATOM 240 CB TYR A 19 -6.991 4.597 3.483 1.00 0.00 C ATOM 241 CG TYR A 19 -5.490 4.609 3.671 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.809 5.796 3.906 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.755 3.431 3.612 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.438 5.811 4.077 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.384 3.437 3.784 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.730 4.629 4.015 1.00 0.00 C ATOM 247 OH TYR A 19 -1.365 4.639 4.186 1.00 0.00 O ATOM 0 H TYR A 19 -5.689 4.467 1.342 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.477 4.944 1.970 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.458 5.118 4.319 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.344 3.566 3.512 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.360 6.723 3.956 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.263 2.496 3.429 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.924 6.743 4.258 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.827 2.513 3.738 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.020 3.725 4.114 1.00 0.00 H new ATOM 257 N ILE A 20 -7.034 7.432 1.218 1.00 0.00 N ATOM 258 CA ILE A 20 -6.954 8.888 1.207 1.00 0.00 C ATOM 259 C ILE A 20 -7.925 9.484 0.194 1.00 0.00 C ATOM 260 O ILE A 20 -8.736 10.348 0.529 1.00 0.00 O ATOM 261 CB ILE A 20 -5.528 9.371 0.882 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.524 8.767 1.866 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.463 10.890 0.916 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.082 8.957 1.451 1.00 0.00 C ATOM 0 H ILE A 20 -6.782 6.989 0.334 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.224 9.227 2.207 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.268 9.038 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.674 9.217 2.847 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.726 7.701 1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.449 11.216 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.153 11.300 0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.740 11.244 1.909 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.427 8.504 2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.916 8.482 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.863 10.022 1.375 1.00 0.00 H new ATOM 276 N CYS A 21 -7.837 9.017 -1.047 1.00 0.00 N ATOM 277 CA CYS A 21 -8.708 9.502 -2.110 1.00 0.00 C ATOM 278 C CYS A 21 -9.684 8.415 -2.553 1.00 0.00 C ATOM 279 O CYS A 21 -10.510 8.631 -3.440 1.00 0.00 O ATOM 280 CB CYS A 21 -7.876 9.972 -3.305 1.00 0.00 C ATOM 281 SG CYS A 21 -6.968 8.638 -4.150 1.00 0.00 S ATOM 0 H CYS A 21 -7.171 8.303 -1.341 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.281 10.343 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.535 10.460 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.163 10.723 -2.965 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.716 8.968 -4.261 1.00 0.00 H new ATOM 286 N HIS A 22 -9.584 7.247 -1.927 1.00 0.00 N ATOM 287 CA HIS A 22 -10.458 6.126 -2.255 1.00 0.00 C ATOM 288 C HIS A 22 -10.161 5.597 -3.654 1.00 0.00 C ATOM 289 O HIS A 22 -11.052 5.102 -4.344 1.00 0.00 O ATOM 290 CB HIS A 22 -11.924 6.550 -2.158 1.00 0.00 C ATOM 291 CG HIS A 22 -12.273 7.204 -0.857 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.165 6.660 0.043 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.844 8.363 -0.305 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.271 7.457 1.092 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.479 8.498 0.905 1.00 0.00 N ATOM 0 H HIS A 22 -8.907 7.052 -1.190 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.270 5.328 -1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.150 7.238 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.557 5.674 -2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.134 9.053 -0.736 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.898 7.287 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.359 9.276 1.554 1.00 0.00 H new ATOM 303 N ALA A 23 -8.902 5.705 -4.068 1.00 0.00 N ATOM 304 CA ALA A 23 -8.488 5.236 -5.384 1.00 0.00 C ATOM 305 C ALA A 23 -8.146 3.750 -5.355 1.00 0.00 C ATOM 306 O ALA A 23 -7.170 3.340 -4.727 1.00 0.00 O ATOM 307 CB ALA A 23 -7.298 6.044 -5.882 1.00 0.00 C ATOM 0 H ALA A 23 -8.152 6.113 -3.510 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.322 5.377 -6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.999 5.683 -6.866 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.575 7.096 -5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.466 5.933 -5.187 1.00 0.00 H new ATOM 313 N ARG A 24 -8.956 2.948 -6.038 1.00 0.00 N ATOM 314 CA ARG A 24 -8.740 1.507 -6.089 1.00 0.00 C ATOM 315 C ARG A 24 -7.506 1.171 -6.921 1.00 0.00 C ATOM 316 O ARG A 24 -7.219 1.832 -7.919 1.00 0.00 O ATOM 317 CB ARG A 24 -9.968 0.806 -6.672 1.00 0.00 C ATOM 318 CG ARG A 24 -11.264 1.151 -5.956 1.00 0.00 C ATOM 319 CD ARG A 24 -11.542 0.187 -4.813 1.00 0.00 C ATOM 320 NE ARG A 24 -12.861 0.403 -4.223 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.538 -0.537 -3.573 1.00 0.00 C ATOM 322 NH1 ARG A 24 -13.023 -1.750 -3.430 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.733 -0.263 -3.064 1.00 0.00 N ATOM 0 H ARG A 24 -9.768 3.272 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.578 1.153 -5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.062 1.073 -7.725 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.815 -0.272 -6.629 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.208 2.169 -5.570 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.091 1.124 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.472 -0.838 -5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.778 0.305 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.285 1.326 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.105 -1.963 -3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.545 -2.470 -2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.132 0.670 -3.172 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.253 -0.985 -2.565 1.00 0.00 H new ATOM 337 N PHE A 25 -6.780 0.140 -6.503 1.00 0.00 N ATOM 338 CA PHE A 25 -5.576 -0.283 -7.209 1.00 0.00 C ATOM 339 C PHE A 25 -5.497 -1.805 -7.287 1.00 0.00 C ATOM 340 O PHE A 25 -5.644 -2.499 -6.280 1.00 0.00 O ATOM 341 CB PHE A 25 -4.330 0.268 -6.511 1.00 0.00 C ATOM 342 CG PHE A 25 -4.189 1.759 -6.626 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.605 2.329 -7.746 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.641 2.591 -5.614 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.473 3.700 -7.853 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.512 3.963 -5.716 1.00 0.00 C ATOM 347 CZ PHE A 25 -3.928 4.518 -6.838 1.00 0.00 C ATOM 0 H PHE A 25 -7.004 -0.418 -5.679 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.622 0.113 -8.223 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.363 -0.006 -5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.445 -0.207 -6.936 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.249 1.694 -8.544 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.099 2.162 -4.735 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.014 4.132 -8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.867 4.600 -4.920 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.827 5.590 -6.921 1.00 0.00 H new ATOM 357 N THR A 26 -5.266 -2.319 -8.491 1.00 0.00 N ATOM 358 CA THR A 26 -5.170 -3.757 -8.702 1.00 0.00 C ATOM 359 C THR A 26 -3.853 -4.305 -8.165 1.00 0.00 C ATOM 360 O THR A 26 -3.716 -5.508 -7.944 1.00 0.00 O ATOM 361 CB THR A 26 -5.291 -4.115 -10.196 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.248 -5.536 -10.364 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.172 -3.470 -10.999 1.00 0.00 C ATOM 0 H THR A 26 -5.142 -1.760 -9.335 1.00 0.00 H new ATOM 0 HA THR A 26 -5.998 -4.212 -8.159 1.00 0.00 H new ATOM 0 HB THR A 26 -6.245 -3.735 -10.562 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.752 -5.938 -9.621 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.278 -3.737 -12.050 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.226 -2.387 -10.892 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.209 -3.824 -10.630 1.00 0.00 H new ATOM 371 N GLN A 27 -2.888 -3.415 -7.958 1.00 0.00 N ATOM 372 CA GLN A 27 -1.581 -3.812 -7.447 1.00 0.00 C ATOM 373 C GLN A 27 -1.201 -2.983 -6.224 1.00 0.00 C ATOM 374 O GLN A 27 -1.553 -1.807 -6.125 1.00 0.00 O ATOM 375 CB GLN A 27 -0.516 -3.657 -8.534 1.00 0.00 C ATOM 376 CG GLN A 27 -0.759 -4.533 -9.752 1.00 0.00 C ATOM 377 CD GLN A 27 -0.508 -6.002 -9.474 1.00 0.00 C ATOM 378 OE1 GLN A 27 -1.442 -6.802 -9.412 1.00 0.00 O ATOM 379 NE2 GLN A 27 0.758 -6.365 -9.304 1.00 0.00 N ATOM 0 H GLN A 27 -2.986 -2.415 -8.136 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.637 -4.859 -7.151 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.479 -2.614 -8.848 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.460 -3.898 -8.112 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.787 -4.402 -10.090 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.112 -4.205 -10.565 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.501 -5.668 -9.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.988 -7.340 -9.114 1.00 0.00 H new ATOM 388 N SER A 28 -0.480 -3.603 -5.296 1.00 0.00 N ATOM 389 CA SER A 28 -0.056 -2.924 -4.077 1.00 0.00 C ATOM 390 C SER A 28 0.962 -1.832 -4.391 1.00 0.00 C ATOM 391 O SER A 28 0.816 -0.689 -3.959 1.00 0.00 O ATOM 392 CB SER A 28 0.544 -3.928 -3.091 1.00 0.00 C ATOM 393 OG SER A 28 1.724 -4.513 -3.614 1.00 0.00 O ATOM 0 H SER A 28 -0.177 -4.575 -5.365 1.00 0.00 H new ATOM 0 HA SER A 28 -0.933 -2.461 -3.624 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.769 -3.428 -2.149 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.186 -4.707 -2.871 1.00 0.00 H new ATOM 0 HG SER A 28 2.089 -5.150 -2.964 1.00 0.00 H new ATOM 399 N GLY A 29 1.995 -2.193 -5.146 1.00 0.00 N ATOM 400 CA GLY A 29 3.023 -1.234 -5.505 1.00 0.00 C ATOM 401 C GLY A 29 2.446 0.063 -6.036 1.00 0.00 C ATOM 402 O GLY A 29 2.742 1.142 -5.520 1.00 0.00 O ATOM 0 H GLY A 29 2.138 -3.133 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.640 -1.023 -4.631 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.677 -1.672 -6.259 1.00 0.00 H new ATOM 406 N THR A 30 1.619 -0.039 -7.072 1.00 0.00 N ATOM 407 CA THR A 30 1.000 1.135 -7.675 1.00 0.00 C ATOM 408 C THR A 30 0.342 2.014 -6.618 1.00 0.00 C ATOM 409 O THR A 30 0.571 3.222 -6.571 1.00 0.00 O ATOM 410 CB THR A 30 -0.054 0.737 -8.726 1.00 0.00 C ATOM 411 OG1 THR A 30 0.517 -0.173 -9.672 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.585 1.965 -9.451 1.00 0.00 C ATOM 0 H THR A 30 1.362 -0.923 -7.511 1.00 0.00 H new ATOM 0 HA THR A 30 1.796 1.696 -8.165 1.00 0.00 H new ATOM 0 HB THR A 30 -0.883 0.252 -8.212 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.160 -0.422 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.328 1.660 -10.188 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.045 2.642 -8.731 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.237 2.474 -9.954 1.00 0.00 H new ATOM 420 N MET A 31 -0.477 1.399 -5.771 1.00 0.00 N ATOM 421 CA MET A 31 -1.168 2.127 -4.712 1.00 0.00 C ATOM 422 C MET A 31 -0.171 2.828 -3.795 1.00 0.00 C ATOM 423 O MET A 31 -0.168 4.054 -3.685 1.00 0.00 O ATOM 424 CB MET A 31 -2.046 1.175 -3.898 1.00 0.00 C ATOM 425 CG MET A 31 -2.898 1.877 -2.854 1.00 0.00 C ATOM 426 SD MET A 31 -3.652 0.728 -1.687 1.00 0.00 S ATOM 427 CE MET A 31 -2.198 -0.060 -0.999 1.00 0.00 C ATOM 0 H MET A 31 -0.678 0.399 -5.797 1.00 0.00 H new ATOM 0 HA MET A 31 -1.800 2.883 -5.178 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.698 0.625 -4.577 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.410 0.441 -3.403 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.282 2.591 -2.308 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.681 2.448 -3.353 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.470 -0.594 -0.089 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.788 -0.763 -1.724 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.450 0.697 -0.765 1.00 0.00 H new ATOM 437 N LYS A 32 0.675 2.042 -3.137 1.00 0.00 N ATOM 438 CA LYS A 32 1.678 2.586 -2.229 1.00 0.00 C ATOM 439 C LYS A 32 2.378 3.790 -2.851 1.00 0.00 C ATOM 440 O LYS A 32 2.533 4.829 -2.211 1.00 0.00 O ATOM 441 CB LYS A 32 2.707 1.512 -1.871 1.00 0.00 C ATOM 442 CG LYS A 32 2.182 0.464 -0.906 1.00 0.00 C ATOM 443 CD LYS A 32 3.213 -0.621 -0.645 1.00 0.00 C ATOM 444 CE LYS A 32 2.950 -1.335 0.672 1.00 0.00 C ATOM 445 NZ LYS A 32 3.512 -0.587 1.831 1.00 0.00 N ATOM 0 H LYS A 32 0.686 1.025 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 32 1.172 2.912 -1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.038 1.019 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.582 1.991 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.907 0.940 0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.276 0.015 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.197 -1.343 -1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.210 -0.181 -0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.876 -1.462 0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.387 -2.333 0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.589 -1.223 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.455 -0.223 1.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.885 0.208 2.068 1.00 0.00 H new ATOM 459 N MET A 33 2.799 3.642 -4.103 1.00 0.00 N ATOM 460 CA MET A 33 3.481 4.719 -4.812 1.00 0.00 C ATOM 461 C MET A 33 2.558 5.920 -4.994 1.00 0.00 C ATOM 462 O MET A 33 2.994 7.069 -4.911 1.00 0.00 O ATOM 463 CB MET A 33 3.974 4.229 -6.175 1.00 0.00 C ATOM 464 CG MET A 33 5.387 3.671 -6.145 1.00 0.00 C ATOM 465 SD MET A 33 5.903 2.999 -7.737 1.00 0.00 S ATOM 466 CE MET A 33 5.890 1.243 -7.383 1.00 0.00 C ATOM 0 H MET A 33 2.680 2.788 -4.647 1.00 0.00 H new ATOM 0 HA MET A 33 4.338 5.029 -4.214 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.296 3.459 -6.542 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.933 5.055 -6.885 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.078 4.459 -5.847 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.449 2.889 -5.388 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.780 0.685 -8.313 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.826 0.962 -6.900 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.056 1.012 -6.721 1.00 0.00 H new ATOM 476 N HIS A 34 1.281 5.647 -5.242 1.00 0.00 N ATOM 477 CA HIS A 34 0.296 6.706 -5.435 1.00 0.00 C ATOM 478 C HIS A 34 0.147 7.546 -4.170 1.00 0.00 C ATOM 479 O HIS A 34 0.030 8.770 -4.237 1.00 0.00 O ATOM 480 CB HIS A 34 -1.055 6.109 -5.828 1.00 0.00 C ATOM 481 CG HIS A 34 -2.200 7.061 -5.666 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.619 7.912 -6.667 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.017 7.293 -4.611 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.642 8.627 -6.235 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.904 8.271 -4.990 1.00 0.00 N ATOM 0 H HIS A 34 0.904 4.702 -5.314 1.00 0.00 H new ATOM 0 HA HIS A 34 0.646 7.353 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.010 5.781 -6.867 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.242 5.223 -5.222 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -2.204 7.979 -7.596 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.978 6.801 -3.651 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.174 9.376 -6.803 1.00 0.00 H new ATOM 493 N ILE A 35 0.151 6.881 -3.020 1.00 0.00 N ATOM 494 CA ILE A 35 0.016 7.567 -1.741 1.00 0.00 C ATOM 495 C ILE A 35 1.244 8.421 -1.443 1.00 0.00 C ATOM 496 O ILE A 35 1.153 9.444 -0.763 1.00 0.00 O ATOM 497 CB ILE A 35 -0.194 6.570 -0.587 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.355 5.625 -0.905 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.451 7.313 0.715 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.611 4.597 0.175 1.00 0.00 C ATOM 0 H ILE A 35 0.246 5.868 -2.948 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.861 8.210 -1.819 1.00 0.00 H new ATOM 0 HB ILE A 35 0.712 5.976 -0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.260 6.213 -1.057 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.147 5.110 -1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.598 6.594 1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.404 7.948 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.344 7.930 0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.447 3.962 -0.118 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.720 3.984 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.850 5.103 1.110 1.00 0.00 H new ATOM 512 N LEU A 36 2.392 7.995 -1.958 1.00 0.00 N ATOM 513 CA LEU A 36 3.640 8.722 -1.749 1.00 0.00 C ATOM 514 C LEU A 36 3.918 9.672 -2.910 1.00 0.00 C ATOM 515 O LEU A 36 4.843 10.482 -2.853 1.00 0.00 O ATOM 516 CB LEU A 36 4.803 7.741 -1.588 1.00 0.00 C ATOM 517 CG LEU A 36 5.522 7.335 -2.875 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.447 8.448 -3.344 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.301 6.044 -2.666 1.00 0.00 C ATOM 0 H LEU A 36 2.485 7.151 -2.523 1.00 0.00 H new ATOM 0 HA LEU A 36 3.541 9.311 -0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.534 8.183 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.427 6.839 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 36 4.773 7.163 -3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.950 8.141 -4.261 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.864 9.349 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.190 8.652 -2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.806 5.770 -3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.040 6.189 -1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.615 5.248 -2.378 1.00 0.00 H new ATOM 531 N GLN A 37 3.110 9.567 -3.960 1.00 0.00 N ATOM 532 CA GLN A 37 3.269 10.418 -5.133 1.00 0.00 C ATOM 533 C GLN A 37 2.274 11.574 -5.106 1.00 0.00 C ATOM 534 O GLN A 37 2.607 12.703 -5.467 1.00 0.00 O ATOM 535 CB GLN A 37 3.083 9.600 -6.412 1.00 0.00 C ATOM 536 CG GLN A 37 4.339 8.864 -6.851 1.00 0.00 C ATOM 537 CD GLN A 37 4.434 8.719 -8.357 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.039 9.614 -9.105 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.958 7.587 -8.811 1.00 0.00 N ATOM 0 H GLN A 37 2.339 8.902 -4.022 1.00 0.00 H new ATOM 0 HA GLN A 37 4.278 10.830 -5.117 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.283 8.876 -6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.762 10.264 -7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.216 9.399 -6.485 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.355 7.875 -6.393 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.273 6.872 -8.155 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.046 7.432 -9.815 1.00 0.00 H new ATOM 548 N LYS A 38 1.051 11.285 -4.674 1.00 0.00 N ATOM 549 CA LYS A 38 0.006 12.299 -4.598 1.00 0.00 C ATOM 550 C LYS A 38 -0.161 12.802 -3.168 1.00 0.00 C ATOM 551 O LYS A 38 -0.462 13.974 -2.942 1.00 0.00 O ATOM 552 CB LYS A 38 -1.320 11.734 -5.111 1.00 0.00 C ATOM 553 CG LYS A 38 -1.262 11.258 -6.552 1.00 0.00 C ATOM 554 CD LYS A 38 -1.187 12.425 -7.522 1.00 0.00 C ATOM 555 CE LYS A 38 -0.462 12.039 -8.803 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.711 13.017 -9.897 1.00 0.00 N ATOM 0 H LYS A 38 0.759 10.356 -4.371 1.00 0.00 H new ATOM 0 HA LYS A 38 0.302 13.139 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.621 10.902 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.091 12.500 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.393 10.614 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.143 10.656 -6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.194 12.766 -7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.672 13.261 -7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.609 11.976 -8.609 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.788 11.048 -9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.200 12.719 -10.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.730 13.059 -10.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.377 13.957 -9.605 1.00 0.00 H new ATOM 570 N HIS A 39 0.036 11.907 -2.205 1.00 0.00 N ATOM 571 CA HIS A 39 -0.091 12.261 -0.795 1.00 0.00 C ATOM 572 C HIS A 39 1.254 12.151 -0.084 1.00 0.00 C ATOM 573 O HIS A 39 1.334 11.666 1.045 1.00 0.00 O ATOM 574 CB HIS A 39 -1.118 11.358 -0.112 1.00 0.00 C ATOM 575 CG HIS A 39 -2.387 11.196 -0.892 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.213 12.253 -1.212 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.968 10.093 -1.417 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.249 11.806 -1.899 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.124 10.498 -2.038 1.00 0.00 N ATOM 0 H HIS A 39 0.284 10.932 -2.375 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.430 13.295 -0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.674 10.376 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.355 11.769 0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.593 9.082 -1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.060 12.407 -2.282 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.779 9.888 -2.527 1.00 0.00 H new ATOM 587 N THR A 40 2.310 12.605 -0.751 1.00 0.00 N ATOM 588 CA THR A 40 3.652 12.556 -0.184 1.00 0.00 C ATOM 589 C THR A 40 3.711 13.288 1.151 1.00 0.00 C ATOM 590 O THR A 40 4.328 12.812 2.103 1.00 0.00 O ATOM 591 CB THR A 40 4.689 13.172 -1.142 1.00 0.00 C ATOM 592 OG1 THR A 40 5.920 13.402 -0.447 1.00 0.00 O ATOM 593 CG2 THR A 40 4.178 14.480 -1.725 1.00 0.00 C ATOM 0 H THR A 40 2.262 13.011 -1.685 1.00 0.00 H new ATOM 0 HA THR A 40 3.892 11.504 -0.029 1.00 0.00 H new ATOM 0 HB THR A 40 4.858 12.471 -1.959 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.575 13.792 -1.062 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.928 14.896 -2.398 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.256 14.297 -2.277 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.983 15.186 -0.918 1.00 0.00 H new ATOM 601 N GLU A 41 3.066 14.449 1.214 1.00 0.00 N ATOM 602 CA GLU A 41 3.047 15.247 2.434 1.00 0.00 C ATOM 603 C GLU A 41 1.808 14.934 3.269 1.00 0.00 C ATOM 604 O GLU A 41 1.902 14.693 4.471 1.00 0.00 O ATOM 605 CB GLU A 41 3.084 16.738 2.095 1.00 0.00 C ATOM 606 CG GLU A 41 1.928 17.193 1.220 1.00 0.00 C ATOM 607 CD GLU A 41 2.009 18.665 0.865 1.00 0.00 C ATOM 608 OE1 GLU A 41 2.092 19.496 1.793 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.989 18.985 -0.342 1.00 0.00 O ATOM 0 H GLU A 41 2.550 14.857 0.435 1.00 0.00 H new ATOM 0 HA GLU A 41 3.931 14.993 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.076 17.313 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.022 16.964 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.916 16.602 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.988 16.999 1.737 1.00 0.00 H new ATOM 616 N ASN A 42 0.648 14.942 2.621 1.00 0.00 N ATOM 617 CA ASN A 42 -0.610 14.661 3.303 1.00 0.00 C ATOM 618 C ASN A 42 -0.446 13.515 4.296 1.00 0.00 C ATOM 619 O ASN A 42 -1.017 13.538 5.387 1.00 0.00 O ATOM 620 CB ASN A 42 -1.700 14.317 2.285 1.00 0.00 C ATOM 621 CG ASN A 42 -2.267 15.548 1.606 1.00 0.00 C ATOM 622 OD1 ASN A 42 -1.599 16.183 0.790 1.00 0.00 O ATOM 623 ND2 ASN A 42 -3.505 15.892 1.941 1.00 0.00 N ATOM 0 H ASN A 42 0.553 15.140 1.625 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.904 15.555 3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.290 13.646 1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.505 13.779 2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.939 16.712 1.517 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.022 15.336 2.622 1.00 0.00 H new ATOM 630 N VAL A 43 0.338 12.513 3.912 1.00 0.00 N ATOM 631 CA VAL A 43 0.580 11.359 4.769 1.00 0.00 C ATOM 632 C VAL A 43 1.632 11.670 5.827 1.00 0.00 C ATOM 633 O VAL A 43 2.530 12.481 5.604 1.00 0.00 O ATOM 634 CB VAL A 43 1.038 10.137 3.950 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.295 10.465 3.159 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.267 8.941 4.860 1.00 0.00 C ATOM 0 H VAL A 43 0.817 12.477 3.012 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.366 11.126 5.259 1.00 0.00 H new ATOM 0 HB VAL A 43 0.250 9.880 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.604 9.590 2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.091 11.291 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.093 10.750 3.845 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.590 8.087 4.264 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.036 9.184 5.593 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.339 8.693 5.376 1.00 0.00 H new ATOM 646 N ALA A 44 1.513 11.021 6.980 1.00 0.00 N ATOM 647 CA ALA A 44 2.456 11.226 8.073 1.00 0.00 C ATOM 648 C ALA A 44 3.591 10.210 8.018 1.00 0.00 C ATOM 649 O ALA A 44 4.763 10.577 7.922 1.00 0.00 O ATOM 650 CB ALA A 44 1.737 11.145 9.412 1.00 0.00 C ATOM 0 H ALA A 44 0.773 10.349 7.182 1.00 0.00 H new ATOM 0 HA ALA A 44 2.889 12.220 7.964 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.453 11.300 10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.966 11.914 9.458 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.276 10.163 9.519 1.00 0.00 H new ATOM 656 N LYS A 45 3.238 8.931 8.078 1.00 0.00 N ATOM 657 CA LYS A 45 4.227 7.860 8.034 1.00 0.00 C ATOM 658 C LYS A 45 4.350 7.291 6.624 1.00 0.00 C ATOM 659 O LYS A 45 3.348 6.998 5.972 1.00 0.00 O ATOM 660 CB LYS A 45 3.847 6.747 9.013 1.00 0.00 C ATOM 661 CG LYS A 45 4.335 6.991 10.431 1.00 0.00 C ATOM 662 CD LYS A 45 4.284 5.722 11.264 1.00 0.00 C ATOM 663 CE LYS A 45 4.307 6.032 12.753 1.00 0.00 C ATOM 664 NZ LYS A 45 3.093 6.781 13.183 1.00 0.00 N ATOM 0 H LYS A 45 2.273 8.610 8.157 1.00 0.00 H new ATOM 0 HA LYS A 45 5.191 8.277 8.324 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.762 6.639 9.024 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.257 5.803 8.654 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.357 7.369 10.405 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.722 7.760 10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.381 5.162 11.022 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.131 5.085 11.011 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.378 5.102 13.317 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.197 6.616 12.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.922 6.613 14.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.237 7.798 13.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.272 6.455 12.634 1.00 0.00 H new ATOM 678 N PHE A 46 5.585 7.137 6.159 1.00 0.00 N ATOM 679 CA PHE A 46 5.840 6.603 4.826 1.00 0.00 C ATOM 680 C PHE A 46 6.023 5.089 4.874 1.00 0.00 C ATOM 681 O PHE A 46 6.287 4.516 5.932 1.00 0.00 O ATOM 682 CB PHE A 46 7.081 7.260 4.219 1.00 0.00 C ATOM 683 CG PHE A 46 6.943 8.744 4.033 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.757 9.577 5.124 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.001 9.306 2.768 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.629 10.943 4.956 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.875 10.671 2.593 1.00 0.00 C ATOM 688 CZ PHE A 46 6.689 11.491 3.689 1.00 0.00 C ATOM 0 H PHE A 46 6.426 7.375 6.686 1.00 0.00 H new ATOM 0 HA PHE A 46 4.977 6.827 4.200 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.939 7.061 4.861 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.291 6.799 3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.711 9.154 6.117 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.147 8.669 1.908 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.482 11.582 5.815 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.922 11.096 1.601 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.591 12.558 3.556 1.00 0.00 H new ATOM 698 N HIS A 47 5.882 4.445 3.719 1.00 0.00 N ATOM 699 CA HIS A 47 6.032 2.997 3.627 1.00 0.00 C ATOM 700 C HIS A 47 6.537 2.590 2.246 1.00 0.00 C ATOM 701 O HIS A 47 5.864 2.808 1.239 1.00 0.00 O ATOM 702 CB HIS A 47 4.701 2.306 3.921 1.00 0.00 C ATOM 703 CG HIS A 47 4.471 2.043 5.378 1.00 0.00 C ATOM 704 ND1 HIS A 47 4.617 0.796 5.949 1.00 0.00 N ATOM 705 CD2 HIS A 47 4.105 2.875 6.381 1.00 0.00 C ATOM 706 CE1 HIS A 47 4.349 0.873 7.241 1.00 0.00 C ATOM 707 NE2 HIS A 47 4.036 2.124 7.528 1.00 0.00 N ATOM 0 H HIS A 47 5.664 4.903 2.834 1.00 0.00 H new ATOM 0 HA HIS A 47 6.766 2.684 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.888 2.924 3.539 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.664 1.361 3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.905 3.933 6.295 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.381 0.053 7.943 1.00 0.00 H new ATOM 0 HE2 HIS A 47 3.784 2.475 8.452 1.00 0.00 H new ATOM 715 N CYS A 48 7.726 1.997 2.207 1.00 0.00 N ATOM 716 CA CYS A 48 8.322 1.560 0.951 1.00 0.00 C ATOM 717 C CYS A 48 7.253 1.044 -0.008 1.00 0.00 C ATOM 718 O CYS A 48 6.372 0.268 0.364 1.00 0.00 O ATOM 719 CB CYS A 48 9.361 0.467 1.208 1.00 0.00 C ATOM 720 SG CYS A 48 10.146 -0.184 -0.302 1.00 0.00 S ATOM 0 H CYS A 48 8.296 1.808 3.032 1.00 0.00 H new ATOM 0 HA CYS A 48 8.813 2.419 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.135 0.864 1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.883 -0.356 1.740 1.00 0.00 H new ATOM 0 HG CYS A 48 10.848 -1.238 -0.007 1.00 0.00 H new ATOM 725 N PRO A 49 7.330 1.484 -1.273 1.00 0.00 N ATOM 726 CA PRO A 49 6.378 1.080 -2.311 1.00 0.00 C ATOM 727 C PRO A 49 6.540 -0.384 -2.707 1.00 0.00 C ATOM 728 O PRO A 49 5.886 -0.862 -3.635 1.00 0.00 O ATOM 729 CB PRO A 49 6.727 1.994 -3.488 1.00 0.00 C ATOM 730 CG PRO A 49 8.157 2.355 -3.276 1.00 0.00 C ATOM 731 CD PRO A 49 8.353 2.410 -1.786 1.00 0.00 C ATOM 0 HA PRO A 49 5.345 1.171 -1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.584 1.484 -4.441 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.093 2.880 -3.503 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.818 1.616 -3.730 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.390 3.315 -3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.357 2.097 -1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.212 3.419 -1.399 1.00 0.00 H new ATOM 739 N HIS A 50 7.414 -1.091 -1.998 1.00 0.00 N ATOM 740 CA HIS A 50 7.660 -2.502 -2.276 1.00 0.00 C ATOM 741 C HIS A 50 7.459 -3.346 -1.021 1.00 0.00 C ATOM 742 O HIS A 50 6.513 -4.129 -0.931 1.00 0.00 O ATOM 743 CB HIS A 50 9.078 -2.697 -2.814 1.00 0.00 C ATOM 744 CG HIS A 50 9.447 -1.728 -3.895 1.00 0.00 C ATOM 745 ND1 HIS A 50 8.719 -1.583 -5.057 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.474 -0.851 -3.984 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.283 -0.660 -5.815 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.349 -0.199 -5.186 1.00 0.00 N ATOM 0 H HIS A 50 7.963 -0.711 -1.227 1.00 0.00 H new ATOM 0 HA HIS A 50 6.945 -2.829 -3.031 1.00 0.00 H new ATOM 0 HB2 HIS A 50 9.787 -2.598 -1.992 1.00 0.00 H new ATOM 0 HB3 HIS A 50 9.175 -3.712 -3.199 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.248 -0.693 -3.247 1.00 0.00 H new ATOM 0 HE1 HIS A 50 8.932 -0.337 -6.784 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.977 0.524 -5.536 1.00 0.00 H new ATOM 756 N CYS A 51 8.356 -3.182 -0.054 1.00 0.00 N ATOM 757 CA CYS A 51 8.279 -3.929 1.196 1.00 0.00 C ATOM 758 C CYS A 51 7.656 -3.079 2.300 1.00 0.00 C ATOM 759 O CYS A 51 7.359 -1.901 2.098 1.00 0.00 O ATOM 760 CB CYS A 51 9.672 -4.396 1.622 1.00 0.00 C ATOM 761 SG CYS A 51 10.758 -3.058 2.211 1.00 0.00 S ATOM 0 H CYS A 51 9.145 -2.538 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 51 7.646 -4.801 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.568 -5.139 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.151 -4.893 0.778 1.00 0.00 H new ATOM 0 HG CYS A 51 11.912 -3.553 2.549 1.00 0.00 H new ATOM 766 N ASP A 52 7.461 -3.685 3.466 1.00 0.00 N ATOM 767 CA ASP A 52 6.875 -2.984 4.603 1.00 0.00 C ATOM 768 C ASP A 52 7.960 -2.357 5.473 1.00 0.00 C ATOM 769 O ASP A 52 8.479 -2.991 6.392 1.00 0.00 O ATOM 770 CB ASP A 52 6.026 -3.944 5.438 1.00 0.00 C ATOM 771 CG ASP A 52 6.865 -4.978 6.163 1.00 0.00 C ATOM 772 OD1 ASP A 52 7.918 -5.373 5.620 1.00 0.00 O ATOM 773 OD2 ASP A 52 6.468 -5.394 7.271 1.00 0.00 O ATOM 0 H ASP A 52 7.700 -4.660 3.649 1.00 0.00 H new ATOM 0 HA ASP A 52 6.238 -2.188 4.218 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.448 -3.374 6.166 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.311 -4.450 4.789 1.00 0.00 H new ATOM 778 N THR A 53 8.301 -1.106 5.176 1.00 0.00 N ATOM 779 CA THR A 53 9.325 -0.394 5.928 1.00 0.00 C ATOM 780 C THR A 53 8.947 1.070 6.121 1.00 0.00 C ATOM 781 O THR A 53 8.688 1.788 5.155 1.00 0.00 O ATOM 782 CB THR A 53 10.694 -0.471 5.226 1.00 0.00 C ATOM 783 OG1 THR A 53 11.142 -1.830 5.173 1.00 0.00 O ATOM 784 CG2 THR A 53 11.724 0.380 5.953 1.00 0.00 C ATOM 0 H THR A 53 7.882 -0.566 4.419 1.00 0.00 H new ATOM 0 HA THR A 53 9.397 -0.879 6.901 1.00 0.00 H new ATOM 0 HB THR A 53 10.579 -0.087 4.212 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.029 -2.176 4.263 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.682 0.310 5.439 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.394 1.419 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.834 0.022 6.977 1.00 0.00 H new ATOM 792 N VAL A 54 8.918 1.509 7.376 1.00 0.00 N ATOM 793 CA VAL A 54 8.574 2.889 7.696 1.00 0.00 C ATOM 794 C VAL A 54 9.712 3.837 7.336 1.00 0.00 C ATOM 795 O VAL A 54 10.854 3.639 7.755 1.00 0.00 O ATOM 796 CB VAL A 54 8.237 3.052 9.190 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.971 4.512 9.521 1.00 0.00 C ATOM 798 CG2 VAL A 54 7.043 2.186 9.564 1.00 0.00 C ATOM 0 H VAL A 54 9.129 0.928 8.188 1.00 0.00 H new ATOM 0 HA VAL A 54 7.694 3.141 7.104 1.00 0.00 H new ATOM 0 HB VAL A 54 9.094 2.722 9.776 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.735 4.608 10.581 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.857 5.104 9.292 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.130 4.872 8.928 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.819 2.313 10.623 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.178 2.484 8.971 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.276 1.140 9.366 1.00 0.00 H new ATOM 808 N ILE A 55 9.394 4.867 6.559 1.00 0.00 N ATOM 809 CA ILE A 55 10.391 5.847 6.145 1.00 0.00 C ATOM 810 C ILE A 55 10.038 7.239 6.657 1.00 0.00 C ATOM 811 O ILE A 55 9.551 8.083 5.906 1.00 0.00 O ATOM 812 CB ILE A 55 10.529 5.896 4.612 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.901 4.515 4.068 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.570 6.929 4.207 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.195 3.972 4.631 1.00 0.00 C ATOM 0 H ILE A 55 8.455 5.045 6.204 1.00 0.00 H new ATOM 0 HA ILE A 55 11.341 5.533 6.577 1.00 0.00 H new ATOM 0 HB ILE A 55 9.570 6.188 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.095 3.816 4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.982 4.571 2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.656 6.952 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.267 7.912 4.568 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.534 6.664 4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.395 2.991 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.012 4.650 4.384 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.112 3.883 5.714 1.00 0.00 H new ATOM 827 N ALA A 56 10.290 7.473 7.941 1.00 0.00 N ATOM 828 CA ALA A 56 10.003 8.765 8.553 1.00 0.00 C ATOM 829 C ALA A 56 10.078 9.888 7.525 1.00 0.00 C ATOM 830 O ALA A 56 9.054 10.416 7.092 1.00 0.00 O ATOM 831 CB ALA A 56 10.966 9.031 9.700 1.00 0.00 C ATOM 0 H ALA A 56 10.692 6.785 8.577 1.00 0.00 H new ATOM 0 HA ALA A 56 8.987 8.735 8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.740 9.999 10.148 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.860 8.250 10.453 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.989 9.035 9.323 1.00 0.00 H new ATOM 837 N ARG A 57 11.297 10.249 7.138 1.00 0.00 N ATOM 838 CA ARG A 57 11.506 11.312 6.162 1.00 0.00 C ATOM 839 C ARG A 57 11.533 10.750 4.744 1.00 0.00 C ATOM 840 O ARG A 57 12.005 9.636 4.515 1.00 0.00 O ATOM 841 CB ARG A 57 12.812 12.053 6.454 1.00 0.00 C ATOM 842 CG ARG A 57 14.054 11.202 6.244 1.00 0.00 C ATOM 843 CD ARG A 57 14.489 10.524 7.534 1.00 0.00 C ATOM 844 NE ARG A 57 15.923 10.246 7.549 1.00 0.00 N ATOM 845 CZ ARG A 57 16.844 11.150 7.864 1.00 0.00 C ATOM 846 NH1 ARG A 57 16.483 12.384 8.187 1.00 0.00 N ATOM 847 NH2 ARG A 57 18.129 10.820 7.855 1.00 0.00 N ATOM 0 H ARG A 57 12.155 9.821 7.485 1.00 0.00 H new ATOM 0 HA ARG A 57 10.674 12.012 6.241 1.00 0.00 H new ATOM 0 HB2 ARG A 57 12.872 12.933 5.813 1.00 0.00 H new ATOM 0 HB3 ARG A 57 12.796 12.409 7.484 1.00 0.00 H new ATOM 0 HG2 ARG A 57 13.855 10.447 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 57 14.865 11.826 5.868 1.00 0.00 H new ATOM 0 HD2 ARG A 57 14.234 11.160 8.382 1.00 0.00 H new ATOM 0 HD3 ARG A 57 13.938 9.592 7.658 1.00 0.00 H new ATOM 0 HE ARG A 57 16.234 9.306 7.304 1.00 0.00 H new ATOM 0 HH11 ARG A 57 15.496 12.641 8.194 1.00 0.00 H new ATOM 0 HH12 ARG A 57 17.192 13.076 8.428 1.00 0.00 H new ATOM 0 HH21 ARG A 57 18.410 9.872 7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 57 18.836 11.515 8.097 1.00 0.00 H new ATOM 861 N LYS A 58 11.024 11.527 3.795 1.00 0.00 N ATOM 862 CA LYS A 58 10.990 11.109 2.398 1.00 0.00 C ATOM 863 C LYS A 58 12.386 10.740 1.907 1.00 0.00 C ATOM 864 O LYS A 58 12.614 9.626 1.434 1.00 0.00 O ATOM 865 CB LYS A 58 10.409 12.223 1.525 1.00 0.00 C ATOM 866 CG LYS A 58 10.578 11.978 0.035 1.00 0.00 C ATOM 867 CD LYS A 58 9.388 11.232 -0.546 1.00 0.00 C ATOM 868 CE LYS A 58 9.387 11.283 -2.066 1.00 0.00 C ATOM 869 NZ LYS A 58 10.758 11.133 -2.628 1.00 0.00 N ATOM 0 H LYS A 58 10.629 12.451 3.968 1.00 0.00 H new ATOM 0 HA LYS A 58 10.353 10.228 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.348 12.333 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.889 13.166 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 58 10.698 12.931 -0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.488 11.405 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.412 10.194 -0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.464 11.667 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.747 10.492 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.961 12.230 -2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.695 10.869 -3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.270 12.034 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.268 10.391 -2.107 1.00 0.00 H new ATOM 883 N SER A 59 13.318 11.680 2.024 1.00 0.00 N ATOM 884 CA SER A 59 14.691 11.454 1.589 1.00 0.00 C ATOM 885 C SER A 59 15.122 10.019 1.875 1.00 0.00 C ATOM 886 O SER A 59 15.556 9.298 0.976 1.00 0.00 O ATOM 887 CB SER A 59 15.638 12.432 2.289 1.00 0.00 C ATOM 888 OG SER A 59 15.645 13.690 1.636 1.00 0.00 O ATOM 0 H SER A 59 13.147 12.606 2.417 1.00 0.00 H new ATOM 0 HA SER A 59 14.737 11.622 0.513 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.332 12.559 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 59 16.647 12.020 2.302 1.00 0.00 H new ATOM 0 HG SER A 59 16.256 14.298 2.103 1.00 0.00 H new ATOM 894 N ASP A 60 14.999 9.611 3.133 1.00 0.00 N ATOM 895 CA ASP A 60 15.374 8.261 3.540 1.00 0.00 C ATOM 896 C ASP A 60 14.853 7.230 2.544 1.00 0.00 C ATOM 897 O ASP A 60 15.562 6.290 2.179 1.00 0.00 O ATOM 898 CB ASP A 60 14.834 7.958 4.938 1.00 0.00 C ATOM 899 CG ASP A 60 14.993 6.498 5.316 1.00 0.00 C ATOM 900 OD1 ASP A 60 16.003 5.887 4.909 1.00 0.00 O ATOM 901 OD2 ASP A 60 14.108 5.968 6.019 1.00 0.00 O ATOM 0 H ASP A 60 14.643 10.195 3.889 1.00 0.00 H new ATOM 0 HA ASP A 60 16.462 8.203 3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 60 15.355 8.578 5.668 1.00 0.00 H new ATOM 0 HB3 ASP A 60 13.779 8.229 4.984 1.00 0.00 H new ATOM 906 N LEU A 61 13.611 7.409 2.109 1.00 0.00 N ATOM 907 CA LEU A 61 12.994 6.493 1.156 1.00 0.00 C ATOM 908 C LEU A 61 14.013 6.005 0.132 1.00 0.00 C ATOM 909 O LEU A 61 14.129 4.806 -0.120 1.00 0.00 O ATOM 910 CB LEU A 61 11.826 7.178 0.444 1.00 0.00 C ATOM 911 CG LEU A 61 11.091 6.337 -0.601 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.589 5.040 0.015 1.00 0.00 C ATOM 913 CD2 LEU A 61 9.937 7.125 -1.204 1.00 0.00 C ATOM 0 H LEU A 61 13.011 8.180 2.401 1.00 0.00 H new ATOM 0 HA LEU A 61 12.620 5.631 1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.105 7.498 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.201 8.079 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 61 11.791 6.089 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.069 4.455 -0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.434 4.468 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.904 5.266 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.425 6.511 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.236 7.403 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.322 8.026 -1.682 1.00 0.00 H new ATOM 925 N GLY A 62 14.752 6.942 -0.454 1.00 0.00 N ATOM 926 CA GLY A 62 15.754 6.587 -1.442 1.00 0.00 C ATOM 927 C GLY A 62 16.838 5.694 -0.873 1.00 0.00 C ATOM 928 O GLY A 62 17.111 4.619 -1.408 1.00 0.00 O ATOM 0 H GLY A 62 14.675 7.941 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.272 6.080 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.207 7.496 -1.838 1.00 0.00 H new ATOM 932 N VAL A 63 17.460 6.138 0.214 1.00 0.00 N ATOM 933 CA VAL A 63 18.521 5.372 0.856 1.00 0.00 C ATOM 934 C VAL A 63 18.105 3.919 1.058 1.00 0.00 C ATOM 935 O VAL A 63 18.900 3.000 0.857 1.00 0.00 O ATOM 936 CB VAL A 63 18.906 5.978 2.218 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.940 5.108 2.917 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.423 7.398 2.042 1.00 0.00 C ATOM 0 H VAL A 63 17.247 7.026 0.669 1.00 0.00 H new ATOM 0 HA VAL A 63 19.385 5.411 0.192 1.00 0.00 H new ATOM 0 HB VAL A 63 18.015 6.015 2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.200 5.552 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.528 4.112 3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.834 5.036 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.690 7.811 3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.302 7.388 1.398 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.647 8.014 1.587 1.00 0.00 H new ATOM 948 N HIS A 64 16.852 3.718 1.456 1.00 0.00 N ATOM 949 CA HIS A 64 16.329 2.376 1.684 1.00 0.00 C ATOM 950 C HIS A 64 16.178 1.621 0.367 1.00 0.00 C ATOM 951 O HIS A 64 16.434 0.418 0.296 1.00 0.00 O ATOM 952 CB HIS A 64 14.981 2.447 2.403 1.00 0.00 C ATOM 953 CG HIS A 64 14.213 1.162 2.362 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.485 0.096 3.194 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.174 0.776 1.585 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.648 -0.891 2.928 1.00 0.00 C ATOM 957 NE2 HIS A 64 12.842 -0.504 1.956 1.00 0.00 N ATOM 0 H HIS A 64 16.181 4.467 1.627 1.00 0.00 H new ATOM 0 HA HIS A 64 17.039 1.837 2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.147 2.728 3.443 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.379 3.235 1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.695 1.365 0.817 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.627 -1.851 3.422 1.00 0.00 H new ATOM 0 HE2 HIS A 64 12.094 -1.065 1.547 1.00 0.00 H new ATOM 965 N LEU A 65 15.759 2.333 -0.673 1.00 0.00 N ATOM 966 CA LEU A 65 15.572 1.730 -1.988 1.00 0.00 C ATOM 967 C LEU A 65 16.911 1.324 -2.596 1.00 0.00 C ATOM 968 O LEU A 65 17.018 0.288 -3.251 1.00 0.00 O ATOM 969 CB LEU A 65 14.850 2.704 -2.920 1.00 0.00 C ATOM 970 CG LEU A 65 13.323 2.635 -2.911 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.731 3.803 -3.684 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.846 1.312 -3.492 1.00 0.00 C ATOM 0 H LEU A 65 15.542 3.329 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 65 14.962 0.835 -1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.149 3.718 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.196 2.525 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 65 12.982 2.700 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.643 3.737 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.045 4.740 -3.224 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.080 3.770 -4.716 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.757 1.280 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.198 1.218 -4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.241 0.489 -2.896 1.00 0.00 H new ATOM 984 N ARG A 66 17.930 2.148 -2.372 1.00 0.00 N ATOM 985 CA ARG A 66 19.263 1.874 -2.897 1.00 0.00 C ATOM 986 C ARG A 66 19.968 0.809 -2.063 1.00 0.00 C ATOM 987 O ARG A 66 20.698 -0.029 -2.593 1.00 0.00 O ATOM 988 CB ARG A 66 20.098 3.155 -2.919 1.00 0.00 C ATOM 989 CG ARG A 66 19.446 4.295 -3.684 1.00 0.00 C ATOM 990 CD ARG A 66 20.347 5.519 -3.736 1.00 0.00 C ATOM 991 NE ARG A 66 20.242 6.327 -2.524 1.00 0.00 N ATOM 992 CZ ARG A 66 21.056 7.338 -2.242 1.00 0.00 C ATOM 993 NH1 ARG A 66 22.030 7.663 -3.081 1.00 0.00 N ATOM 994 NH2 ARG A 66 20.897 8.026 -1.119 1.00 0.00 N ATOM 0 H ARG A 66 17.858 3.010 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 66 19.155 1.500 -3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.283 3.476 -1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.069 2.938 -3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.215 3.969 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.500 4.558 -3.211 1.00 0.00 H new ATOM 0 HD2 ARG A 66 21.381 5.203 -3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.083 6.127 -4.601 1.00 0.00 H new ATOM 0 HE ARG A 66 19.503 6.103 -1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 66 22.156 7.136 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 66 22.654 8.440 -2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.149 7.779 -0.471 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.523 8.802 -0.903 1.00 0.00 H new ATOM 1008 N LYS A 67 19.744 0.846 -0.753 1.00 0.00 N ATOM 1009 CA LYS A 67 20.356 -0.116 0.156 1.00 0.00 C ATOM 1010 C LYS A 67 19.700 -1.486 0.020 1.00 0.00 C ATOM 1011 O LYS A 67 20.285 -2.410 -0.545 1.00 0.00 O ATOM 1012 CB LYS A 67 20.243 0.374 1.601 1.00 0.00 C ATOM 1013 CG LYS A 67 21.419 1.226 2.048 1.00 0.00 C ATOM 1014 CD LYS A 67 21.003 2.244 3.096 1.00 0.00 C ATOM 1015 CE LYS A 67 21.145 1.685 4.504 1.00 0.00 C ATOM 1016 NZ LYS A 67 20.026 0.765 4.851 1.00 0.00 N ATOM 0 H LYS A 67 19.143 1.532 -0.297 1.00 0.00 H new ATOM 0 HA LYS A 67 21.409 -0.209 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.325 0.951 1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.157 -0.488 2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 67 22.201 0.584 2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 67 21.844 1.742 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.614 3.141 2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 67 19.969 2.542 2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 67 22.092 1.153 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 67 21.175 2.507 5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 19.981 0.647 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 19.129 1.165 4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 20.185 -0.160 4.403 1.00 0.00 H new ATOM 1030 N GLN A 68 18.484 -1.609 0.540 1.00 0.00 N ATOM 1031 CA GLN A 68 17.749 -2.867 0.475 1.00 0.00 C ATOM 1032 C GLN A 68 17.573 -3.321 -0.970 1.00 0.00 C ATOM 1033 O GLN A 68 17.850 -4.472 -1.308 1.00 0.00 O ATOM 1034 CB GLN A 68 16.383 -2.720 1.147 1.00 0.00 C ATOM 1035 CG GLN A 68 16.438 -2.804 2.663 1.00 0.00 C ATOM 1036 CD GLN A 68 16.700 -4.212 3.161 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.268 -5.039 2.447 1.00 0.00 O ATOM 1038 NE2 GLN A 68 16.286 -4.492 4.391 1.00 0.00 N ATOM 0 H GLN A 68 17.986 -0.853 1.011 1.00 0.00 H new ATOM 0 HA GLN A 68 18.327 -3.624 1.006 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.948 -1.763 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.718 -3.498 0.772 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.221 -2.141 3.032 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.496 -2.446 3.077 1.00 0.00 H new ATOM 0 HE21 GLN A 68 15.820 -3.776 4.948 1.00 0.00 H new ATOM 0 HE22 GLN A 68 16.434 -5.423 4.779 1.00 0.00 H new ATOM 1047 N HIS A 69 17.110 -2.409 -1.819 1.00 0.00 N ATOM 1048 CA HIS A 69 16.897 -2.716 -3.229 1.00 0.00 C ATOM 1049 C HIS A 69 17.949 -2.035 -4.098 1.00 0.00 C ATOM 1050 O HIS A 69 18.861 -1.383 -3.590 1.00 0.00 O ATOM 1051 CB HIS A 69 15.498 -2.276 -3.662 1.00 0.00 C ATOM 1052 CG HIS A 69 14.414 -2.722 -2.730 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.858 -3.983 -2.771 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.784 -2.067 -1.727 1.00 0.00 C ATOM 1055 CE1 HIS A 69 12.932 -4.084 -1.835 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.868 -2.935 -1.186 1.00 0.00 N ATOM 0 H HIS A 69 16.875 -1.452 -1.555 1.00 0.00 H new ATOM 0 HA HIS A 69 16.987 -3.794 -3.359 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.476 -1.189 -3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.294 -2.670 -4.658 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.968 -1.051 -1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.329 -4.957 -1.634 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.240 -2.727 -0.409 1.00 0.00 H new ATOM 1064 N SER A 70 17.817 -2.192 -5.412 1.00 0.00 N ATOM 1065 CA SER A 70 18.760 -1.597 -6.351 1.00 0.00 C ATOM 1066 C SER A 70 18.089 -0.498 -7.171 1.00 0.00 C ATOM 1067 O SER A 70 17.573 -0.749 -8.260 1.00 0.00 O ATOM 1068 CB SER A 70 19.330 -2.668 -7.283 1.00 0.00 C ATOM 1069 OG SER A 70 20.583 -2.270 -7.811 1.00 0.00 O ATOM 0 H SER A 70 17.066 -2.726 -5.850 1.00 0.00 H new ATOM 0 HA SER A 70 19.575 -1.154 -5.778 1.00 0.00 H new ATOM 0 HB2 SER A 70 19.442 -3.606 -6.739 1.00 0.00 H new ATOM 0 HB3 SER A 70 18.631 -2.855 -8.098 1.00 0.00 H new ATOM 0 HG SER A 70 20.927 -2.972 -8.402 1.00 0.00 H new ATOM 1075 N TYR A 71 18.101 0.719 -6.639 1.00 0.00 N ATOM 1076 CA TYR A 71 17.492 1.856 -7.319 1.00 0.00 C ATOM 1077 C TYR A 71 18.498 2.989 -7.492 1.00 0.00 C ATOM 1078 O TYR A 71 18.342 4.067 -6.918 1.00 0.00 O ATOM 1079 CB TYR A 71 16.276 2.354 -6.535 1.00 0.00 C ATOM 1080 CG TYR A 71 15.038 1.510 -6.738 1.00 0.00 C ATOM 1081 CD1 TYR A 71 15.058 0.142 -6.498 1.00 0.00 C ATOM 1082 CD2 TYR A 71 13.847 2.082 -7.169 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.929 -0.632 -6.683 1.00 0.00 C ATOM 1084 CE2 TYR A 71 12.713 1.316 -7.355 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.759 -0.041 -7.111 1.00 0.00 C ATOM 1086 OH TYR A 71 11.632 -0.809 -7.295 1.00 0.00 O ATOM 0 H TYR A 71 18.526 0.944 -5.739 1.00 0.00 H new ATOM 0 HA TYR A 71 17.169 1.527 -8.307 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.522 2.374 -5.473 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.059 3.380 -6.831 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.972 -0.324 -6.161 1.00 0.00 H new ATOM 0 HD2 TYR A 71 13.808 3.144 -7.362 1.00 0.00 H new ATOM 0 HE1 TYR A 71 13.962 -1.695 -6.493 1.00 0.00 H new ATOM 0 HE2 TYR A 71 11.795 1.777 -7.690 1.00 0.00 H new ATOM 0 HH TYR A 71 11.315 -1.138 -6.428 1.00 0.00 H new