USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=22 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 48 CYS SG : rot 141:sc= 0.81 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -3.24 K(o=-5.3,f=-8.8!) USER MOD Set 1.3: A 51 CYS SG : rot -39:sc= 1.1 USER MOD Set 1.4: A 53 THR OG1 : rot 123:sc= 1.4 USER MOD Set 1.5: A 64 HIS : no HE2:sc= -2.7! C(o=-5.3!,f=-7.3!) USER MOD Set 1.6: A 69 HIS :FLIP no HD1:sc= -2.6! C(o=-6.6!,f=-5.3!) USER MOD Set 1.7: A 71 TYR OH : rot 120:sc= -0.046 USER MOD Set 2.1: A 40 THR OG1 : rot -120:sc= -0.513 USER MOD Set 2.2: A 58 LYS NZ :NH3+ 171:sc= 0.0111 (180deg=0) USER MOD Set 3.1: A 18 CYS SG : rot 19:sc= -2 USER MOD Set 3.2: A 21 CYS SG : rot -54:sc= -2.2! USER MOD Set 3.3: A 34 HIS : no HD1:sc= -1.95 K(o=-12,f=-19!) USER MOD Set 3.4: A 39 HIS :FLIP no HD1:sc= -5.79! C(o=-13!,f=-12!) 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 :FLIP no HD1:sc= -0.187 F(o=-1.3,f=-0.19) USER MOD Single : A 26 THR OG1 : rot -45:sc= 0.853 USER MOD Single : A 27 GLN : amide:sc= -0.0886 K(o=-0.089,f=-2.1!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0173 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 31 MET CE :methyl 170:sc= -1.69 (180deg=-2.79!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0304 K(o=-0.03,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.103 K(o=-0.1,f=-2.1!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.292 F(o=-1.3,f=-0.29) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0969 K(o=-0.097,f=-1.9!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.024 -4.775 -7.890 1.00 0.00 N ATOM 155 CA LYS A 14 -8.857 -4.220 -7.215 1.00 0.00 C ATOM 156 C LYS A 14 -8.940 -4.449 -5.709 1.00 0.00 C ATOM 157 O LYS A 14 -9.715 -3.806 -5.001 1.00 0.00 O ATOM 158 CB LYS A 14 -8.737 -2.722 -7.508 1.00 0.00 C ATOM 159 CG LYS A 14 -8.371 -2.412 -8.949 1.00 0.00 C ATOM 160 CD LYS A 14 -8.827 -1.020 -9.353 1.00 0.00 C ATOM 161 CE LYS A 14 -8.166 -0.570 -10.647 1.00 0.00 C ATOM 162 NZ LYS A 14 -8.815 -1.179 -11.841 1.00 0.00 N ATOM 0 HA LYS A 14 -7.972 -4.730 -7.594 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.683 -2.237 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.983 -2.291 -6.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.292 -2.494 -9.077 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.827 -3.151 -9.608 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.910 -1.012 -9.475 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.590 -0.313 -8.558 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.215 0.516 -10.721 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.110 -0.841 -10.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.336 -0.848 -12.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.746 -2.215 -11.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.816 -0.900 -11.872 1.00 0.00 H new ATOM 176 N PRO A 15 -8.121 -5.385 -5.206 1.00 0.00 N ATOM 177 CA PRO A 15 -8.082 -5.719 -3.779 1.00 0.00 C ATOM 178 C PRO A 15 -7.478 -4.599 -2.939 1.00 0.00 C ATOM 179 O PRO A 15 -7.354 -4.723 -1.720 1.00 0.00 O ATOM 180 CB PRO A 15 -7.194 -6.964 -3.730 1.00 0.00 C ATOM 181 CG PRO A 15 -6.331 -6.862 -4.941 1.00 0.00 C ATOM 182 CD PRO A 15 -7.171 -6.190 -5.992 1.00 0.00 C ATOM 0 HA PRO A 15 -9.080 -5.875 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.596 -6.988 -2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.790 -7.876 -3.744 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.431 -6.283 -4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.006 -7.848 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.567 -5.568 -6.652 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.685 -6.917 -6.621 1.00 0.00 H new ATOM 190 N TYR A 16 -7.104 -3.508 -3.597 1.00 0.00 N ATOM 191 CA TYR A 16 -6.510 -2.367 -2.909 1.00 0.00 C ATOM 192 C TYR A 16 -7.238 -1.075 -3.270 1.00 0.00 C ATOM 193 O TYR A 16 -7.847 -0.970 -4.333 1.00 0.00 O ATOM 194 CB TYR A 16 -5.027 -2.246 -3.264 1.00 0.00 C ATOM 195 CG TYR A 16 -4.148 -3.239 -2.537 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.666 -2.966 -1.263 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.799 -4.448 -3.125 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.862 -3.869 -0.595 1.00 0.00 C ATOM 199 CE2 TYR A 16 -2.996 -5.358 -2.464 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.530 -5.064 -1.199 1.00 0.00 C ATOM 201 OH TYR A 16 -1.730 -5.967 -0.538 1.00 0.00 O ATOM 0 H TYR A 16 -7.201 -3.389 -4.605 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.607 -2.531 -1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.907 -2.385 -4.338 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.688 -1.236 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.924 -2.032 -0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.161 -4.681 -4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.495 -3.641 0.395 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.735 -6.294 -2.935 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.593 -6.757 -1.102 1.00 0.00 H new ATOM 211 N GLU A 17 -7.168 -0.095 -2.375 1.00 0.00 N ATOM 212 CA GLU A 17 -7.820 1.191 -2.598 1.00 0.00 C ATOM 213 C GLU A 17 -7.228 2.265 -1.690 1.00 0.00 C ATOM 214 O GLU A 17 -6.933 2.014 -0.521 1.00 0.00 O ATOM 215 CB GLU A 17 -9.325 1.073 -2.353 1.00 0.00 C ATOM 216 CG GLU A 17 -10.079 2.376 -2.561 1.00 0.00 C ATOM 217 CD GLU A 17 -11.359 2.445 -1.751 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.271 2.535 -0.508 1.00 0.00 O ATOM 219 OE2 GLU A 17 -12.449 2.409 -2.360 1.00 0.00 O ATOM 0 H GLU A 17 -6.667 -0.166 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.650 1.482 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.735 0.315 -3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.493 0.725 -1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.435 3.212 -2.288 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.316 2.489 -3.619 1.00 0.00 H new ATOM 226 N CYS A 18 -7.056 3.464 -2.237 1.00 0.00 N ATOM 227 CA CYS A 18 -6.499 4.578 -1.480 1.00 0.00 C ATOM 228 C CYS A 18 -7.522 5.129 -0.490 1.00 0.00 C ATOM 229 O CYS A 18 -8.634 5.496 -0.871 1.00 0.00 O ATOM 230 CB CYS A 18 -6.042 5.689 -2.428 1.00 0.00 C ATOM 231 SG CYS A 18 -5.088 7.012 -1.617 1.00 0.00 S ATOM 0 H CYS A 18 -7.295 3.689 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.639 4.210 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.434 5.250 -3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.918 6.128 -2.906 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.632 6.583 -0.478 1.00 0.00 H new ATOM 236 N TYR A 19 -7.138 5.182 0.780 1.00 0.00 N ATOM 237 CA TYR A 19 -8.022 5.686 1.825 1.00 0.00 C ATOM 238 C TYR A 19 -7.979 7.209 1.888 1.00 0.00 C ATOM 239 O TYR A 19 -8.366 7.811 2.890 1.00 0.00 O ATOM 240 CB TYR A 19 -7.630 5.097 3.181 1.00 0.00 C ATOM 241 CG TYR A 19 -6.138 5.090 3.430 1.00 0.00 C ATOM 242 CD1 TYR A 19 -5.448 6.273 3.668 1.00 0.00 C ATOM 243 CD2 TYR A 19 -5.419 3.901 3.428 1.00 0.00 C ATOM 244 CE1 TYR A 19 -4.086 6.271 3.895 1.00 0.00 C ATOM 245 CE2 TYR A 19 -4.057 3.890 3.655 1.00 0.00 C ATOM 246 CZ TYR A 19 -3.394 5.078 3.888 1.00 0.00 C ATOM 247 OH TYR A 19 -2.037 5.072 4.115 1.00 0.00 O ATOM 0 H TYR A 19 -6.221 4.882 1.111 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.040 5.380 1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.119 5.668 3.971 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.006 4.076 3.246 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.986 7.209 3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.934 2.969 3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.565 7.199 4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.513 2.957 3.650 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.703 4.151 4.077 1.00 0.00 H new ATOM 257 N ILE A 20 -7.506 7.826 0.810 1.00 0.00 N ATOM 258 CA ILE A 20 -7.414 9.279 0.741 1.00 0.00 C ATOM 259 C ILE A 20 -8.305 9.834 -0.365 1.00 0.00 C ATOM 260 O ILE A 20 -9.113 10.734 -0.134 1.00 0.00 O ATOM 261 CB ILE A 20 -5.965 9.740 0.498 1.00 0.00 C ATOM 262 CG1 ILE A 20 -5.046 9.207 1.598 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.896 11.259 0.432 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.576 9.439 1.323 1.00 0.00 C ATOM 0 H ILE A 20 -7.181 7.342 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.752 9.663 1.703 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.627 9.339 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.310 9.682 2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.220 8.138 1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.865 11.569 0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.524 11.617 -0.384 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.249 11.681 1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.984 9.035 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.296 8.940 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.387 10.509 1.231 1.00 0.00 H new ATOM 276 N CYS A 21 -8.153 9.291 -1.568 1.00 0.00 N ATOM 277 CA CYS A 21 -8.944 9.730 -2.712 1.00 0.00 C ATOM 278 C CYS A 21 -9.909 8.636 -3.158 1.00 0.00 C ATOM 279 O CYS A 21 -10.669 8.813 -4.111 1.00 0.00 O ATOM 280 CB CYS A 21 -8.027 10.122 -3.872 1.00 0.00 C ATOM 281 SG CYS A 21 -7.060 8.738 -4.556 1.00 0.00 S ATOM 0 H CYS A 21 -7.489 8.546 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.526 10.600 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.631 10.557 -4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.341 10.898 -3.532 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.400 8.155 -3.600 1.00 0.00 H new ATOM 286 N HIS A 22 -9.873 7.503 -2.463 1.00 0.00 N ATOM 287 CA HIS A 22 -10.745 6.379 -2.787 1.00 0.00 C ATOM 288 C HIS A 22 -10.393 5.795 -4.152 1.00 0.00 C ATOM 289 O HIS A 22 -11.255 5.262 -4.850 1.00 0.00 O ATOM 290 CB HIS A 22 -12.209 6.821 -2.769 1.00 0.00 C ATOM 291 CG HIS A 22 -12.626 7.460 -1.481 1.00 0.00 C ATOM 292 ND1 HIS A 22 -12.104 8.509 -0.804 1.00 0.00 N flip ATOM 293 CD2 HIS A 22 -13.702 7.023 -0.738 1.00 0.00 C flip ATOM 294 CE1 HIS A 22 -12.868 8.686 0.324 1.00 0.00 C flip ATOM 295 NE2 HIS A 22 -13.826 7.777 0.340 1.00 0.00 N flip ATOM 0 H HIS A 22 -9.250 7.339 -1.672 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.598 5.606 -2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.378 7.524 -3.585 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.844 5.955 -2.958 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.344 6.194 -0.997 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.711 9.445 1.076 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -14.540 7.675 1.061 1.00 0.00 H new ATOM 303 N ALA A 23 -9.122 5.900 -4.525 1.00 0.00 N ATOM 304 CA ALA A 23 -8.657 5.381 -5.806 1.00 0.00 C ATOM 305 C ALA A 23 -8.306 3.901 -5.703 1.00 0.00 C ATOM 306 O ALA A 23 -7.376 3.522 -4.991 1.00 0.00 O ATOM 307 CB ALA A 23 -7.456 6.178 -6.293 1.00 0.00 C ATOM 0 H ALA A 23 -8.396 6.339 -3.959 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.466 5.486 -6.529 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.119 5.780 -7.250 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.738 7.224 -6.414 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.649 6.102 -5.564 1.00 0.00 H new ATOM 313 N ARG A 24 -9.056 3.069 -6.418 1.00 0.00 N ATOM 314 CA ARG A 24 -8.824 1.629 -6.405 1.00 0.00 C ATOM 315 C ARG A 24 -7.523 1.282 -7.124 1.00 0.00 C ATOM 316 O ARG A 24 -7.102 1.985 -8.042 1.00 0.00 O ATOM 317 CB ARG A 24 -9.995 0.897 -7.064 1.00 0.00 C ATOM 318 CG ARG A 24 -11.342 1.212 -6.435 1.00 0.00 C ATOM 319 CD ARG A 24 -11.678 0.234 -5.320 1.00 0.00 C ATOM 320 NE ARG A 24 -13.107 0.217 -5.020 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.988 -0.523 -5.683 1.00 0.00 C ATOM 322 NH1 ARG A 24 -13.589 -1.303 -6.679 1.00 0.00 N ATOM 323 NH2 ARG A 24 -15.272 -0.485 -5.351 1.00 0.00 N ATOM 0 H ARG A 24 -9.829 3.367 -7.013 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.742 1.308 -5.367 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.027 1.159 -8.122 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.819 -0.177 -7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.331 2.227 -6.039 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.119 1.176 -7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.356 -0.767 -5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.122 0.503 -4.422 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.447 0.806 -4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.603 -1.336 -6.938 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.268 -1.870 -7.186 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.583 0.113 -4.586 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.948 -1.054 -5.861 1.00 0.00 H new ATOM 337 N PHE A 25 -6.892 0.192 -6.699 1.00 0.00 N ATOM 338 CA PHE A 25 -5.638 -0.248 -7.300 1.00 0.00 C ATOM 339 C PHE A 25 -5.549 -1.771 -7.316 1.00 0.00 C ATOM 340 O PHE A 25 -5.850 -2.434 -6.323 1.00 0.00 O ATOM 341 CB PHE A 25 -4.448 0.336 -6.536 1.00 0.00 C ATOM 342 CG PHE A 25 -4.306 1.823 -6.694 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.687 2.357 -7.812 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.791 2.686 -5.724 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.554 3.725 -7.960 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.661 4.054 -5.867 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.042 4.575 -6.986 1.00 0.00 C ATOM 0 H PHE A 25 -7.228 -0.402 -5.941 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.611 0.112 -8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.555 0.100 -5.477 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.533 -0.147 -6.880 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.304 1.697 -8.577 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.276 2.285 -4.846 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.069 4.129 -8.836 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.043 4.716 -5.104 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.940 5.644 -7.100 1.00 0.00 H new ATOM 357 N THR A 26 -5.133 -2.322 -8.453 1.00 0.00 N ATOM 358 CA THR A 26 -5.005 -3.766 -8.601 1.00 0.00 C ATOM 359 C THR A 26 -3.578 -4.223 -8.320 1.00 0.00 C ATOM 360 O THR A 26 -3.147 -5.271 -8.799 1.00 0.00 O ATOM 361 CB THR A 26 -5.409 -4.224 -10.015 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.449 -5.654 -10.074 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.432 -3.695 -11.055 1.00 0.00 C ATOM 0 H THR A 26 -4.879 -1.789 -9.285 1.00 0.00 H new ATOM 0 HA THR A 26 -5.679 -4.219 -7.874 1.00 0.00 H new ATOM 0 HB THR A 26 -6.399 -3.824 -10.234 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.656 -6.022 -9.631 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.738 -4.031 -12.046 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.426 -2.605 -11.028 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.431 -4.069 -10.838 1.00 0.00 H new ATOM 371 N GLN A 27 -2.851 -3.430 -7.539 1.00 0.00 N ATOM 372 CA GLN A 27 -1.472 -3.755 -7.195 1.00 0.00 C ATOM 373 C GLN A 27 -1.050 -3.048 -5.911 1.00 0.00 C ATOM 374 O GLN A 27 -1.054 -1.819 -5.838 1.00 0.00 O ATOM 375 CB GLN A 27 -0.533 -3.366 -8.338 1.00 0.00 C ATOM 376 CG GLN A 27 -0.635 -4.280 -9.548 1.00 0.00 C ATOM 377 CD GLN A 27 0.609 -4.245 -10.413 1.00 0.00 C ATOM 378 OE1 GLN A 27 1.671 -3.802 -9.975 1.00 0.00 O ATOM 379 NE2 GLN A 27 0.485 -4.714 -11.649 1.00 0.00 N ATOM 0 H GLN A 27 -3.194 -2.559 -7.133 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.409 -4.831 -7.033 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.753 -2.344 -8.646 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.494 -3.375 -7.972 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.811 -5.302 -9.213 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.498 -3.988 -10.147 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.414 -5.072 -11.971 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.289 -4.716 -12.277 1.00 0.00 H new ATOM 388 N SER A 28 -0.688 -3.832 -4.900 1.00 0.00 N ATOM 389 CA SER A 28 -0.268 -3.280 -3.618 1.00 0.00 C ATOM 390 C SER A 28 0.800 -2.208 -3.811 1.00 0.00 C ATOM 391 O SER A 28 0.781 -1.170 -3.150 1.00 0.00 O ATOM 392 CB SER A 28 0.267 -4.391 -2.711 1.00 0.00 C ATOM 393 OG SER A 28 1.463 -4.943 -3.233 1.00 0.00 O ATOM 0 H SER A 28 -0.677 -4.851 -4.944 1.00 0.00 H new ATOM 0 HA SER A 28 -1.137 -2.822 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.452 -3.993 -1.713 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.484 -5.174 -2.608 1.00 0.00 H new ATOM 0 HG SER A 28 1.786 -5.649 -2.635 1.00 0.00 H new ATOM 399 N GLY A 29 1.733 -2.468 -4.723 1.00 0.00 N ATOM 400 CA GLY A 29 2.797 -1.517 -4.988 1.00 0.00 C ATOM 401 C GLY A 29 2.280 -0.216 -5.569 1.00 0.00 C ATOM 402 O GLY A 29 2.591 0.865 -5.066 1.00 0.00 O ATOM 0 H GLY A 29 1.771 -3.320 -5.283 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.334 -1.310 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.513 -1.961 -5.679 1.00 0.00 H new ATOM 406 N THR A 30 1.489 -0.317 -6.632 1.00 0.00 N ATOM 407 CA THR A 30 0.930 0.860 -7.284 1.00 0.00 C ATOM 408 C THR A 30 0.267 1.787 -6.272 1.00 0.00 C ATOM 409 O THR A 30 0.551 2.983 -6.232 1.00 0.00 O ATOM 410 CB THR A 30 -0.101 0.471 -8.360 1.00 0.00 C ATOM 411 OG1 THR A 30 0.513 -0.363 -9.349 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.685 1.709 -9.024 1.00 0.00 C ATOM 0 H THR A 30 1.221 -1.203 -7.060 1.00 0.00 H new ATOM 0 HA THR A 30 1.761 1.381 -7.760 1.00 0.00 H new ATOM 0 HB THR A 30 -0.909 -0.077 -7.875 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.150 -0.607 -10.028 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.410 1.408 -9.780 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.178 2.326 -8.273 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.115 2.281 -9.495 1.00 0.00 H new ATOM 420 N MET A 31 -0.618 1.226 -5.455 1.00 0.00 N ATOM 421 CA MET A 31 -1.321 2.002 -4.440 1.00 0.00 C ATOM 422 C MET A 31 -0.336 2.775 -3.568 1.00 0.00 C ATOM 423 O MET A 31 -0.338 4.006 -3.553 1.00 0.00 O ATOM 424 CB MET A 31 -2.180 1.085 -3.569 1.00 0.00 C ATOM 425 CG MET A 31 -3.184 1.831 -2.705 1.00 0.00 C ATOM 426 SD MET A 31 -3.940 0.778 -1.452 1.00 0.00 S ATOM 427 CE MET A 31 -2.489 0.019 -0.726 1.00 0.00 C ATOM 0 H MET A 31 -0.866 0.237 -5.476 1.00 0.00 H new ATOM 0 HA MET A 31 -1.968 2.717 -4.949 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.715 0.385 -4.211 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.528 0.494 -2.926 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.686 2.669 -2.217 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.964 2.250 -3.341 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.774 -0.521 0.177 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.046 -0.676 -1.440 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.763 0.791 -0.473 1.00 0.00 H new ATOM 437 N LYS A 32 0.504 2.045 -2.843 1.00 0.00 N ATOM 438 CA LYS A 32 1.496 2.661 -1.969 1.00 0.00 C ATOM 439 C LYS A 32 2.227 3.791 -2.688 1.00 0.00 C ATOM 440 O LYS A 32 2.402 4.877 -2.138 1.00 0.00 O ATOM 441 CB LYS A 32 2.501 1.613 -1.487 1.00 0.00 C ATOM 442 CG LYS A 32 1.858 0.432 -0.782 1.00 0.00 C ATOM 443 CD LYS A 32 2.767 -0.785 -0.791 1.00 0.00 C ATOM 444 CE LYS A 32 2.134 -1.959 -0.060 1.00 0.00 C ATOM 445 NZ LYS A 32 3.017 -3.158 -0.066 1.00 0.00 N ATOM 0 H LYS A 32 0.518 1.025 -2.843 1.00 0.00 H new ATOM 0 HA LYS A 32 0.976 3.079 -1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.071 1.249 -2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.211 2.087 -0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.624 0.705 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.914 0.186 -1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.984 -1.070 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.718 -0.533 -0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.918 -1.672 0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.181 -2.207 -0.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.550 -3.936 0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.203 -3.448 -1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.916 -2.929 0.403 1.00 0.00 H new ATOM 459 N MET A 33 2.651 3.526 -3.919 1.00 0.00 N ATOM 460 CA MET A 33 3.361 4.522 -4.713 1.00 0.00 C ATOM 461 C MET A 33 2.457 5.709 -5.031 1.00 0.00 C ATOM 462 O MET A 33 2.931 6.831 -5.213 1.00 0.00 O ATOM 463 CB MET A 33 3.877 3.898 -6.011 1.00 0.00 C ATOM 464 CG MET A 33 4.991 2.886 -5.797 1.00 0.00 C ATOM 465 SD MET A 33 6.631 3.631 -5.879 1.00 0.00 S ATOM 466 CE MET A 33 7.115 3.203 -7.550 1.00 0.00 C ATOM 0 H MET A 33 2.515 2.631 -4.388 1.00 0.00 H new ATOM 0 HA MET A 33 4.208 4.879 -4.128 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.048 3.411 -6.525 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.238 4.690 -6.667 1.00 0.00 H new ATOM 0 HG2 MET A 33 4.861 2.409 -4.826 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.914 2.102 -6.550 1.00 0.00 H new ATOM 0 HE1 MET A 33 8.111 3.596 -7.752 1.00 0.00 H new ATOM 0 HE2 MET A 33 7.123 2.119 -7.660 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.405 3.634 -8.256 1.00 0.00 H new ATOM 476 N HIS A 34 1.154 5.455 -5.096 1.00 0.00 N ATOM 477 CA HIS A 34 0.184 6.504 -5.391 1.00 0.00 C ATOM 478 C HIS A 34 -0.051 7.386 -4.169 1.00 0.00 C ATOM 479 O HIS A 34 -0.250 8.595 -4.293 1.00 0.00 O ATOM 480 CB HIS A 34 -1.137 5.889 -5.854 1.00 0.00 C ATOM 481 CG HIS A 34 -2.287 6.849 -5.822 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.639 7.638 -6.896 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.168 7.142 -4.837 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.685 8.377 -6.573 1.00 0.00 C ATOM 485 NE2 HIS A 34 -4.027 8.094 -5.329 1.00 0.00 N ATOM 0 H HIS A 34 0.745 4.532 -4.948 1.00 0.00 H new ATOM 0 HA HIS A 34 0.587 7.124 -6.191 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.017 5.512 -6.870 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.371 5.033 -5.222 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.191 6.708 -3.848 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.177 9.091 -7.217 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.803 8.514 -4.817 1.00 0.00 H new ATOM 493 N ILE A 35 -0.029 6.773 -2.990 1.00 0.00 N ATOM 494 CA ILE A 35 -0.239 7.503 -1.746 1.00 0.00 C ATOM 495 C ILE A 35 0.983 8.341 -1.387 1.00 0.00 C ATOM 496 O ILE A 35 0.866 9.388 -0.749 1.00 0.00 O ATOM 497 CB ILE A 35 -0.555 6.548 -0.580 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.760 5.670 -0.922 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.813 7.337 0.695 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.061 4.622 0.126 1.00 0.00 C ATOM 0 H ILE A 35 0.132 5.773 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.093 8.162 -1.906 1.00 0.00 H new ATOM 0 HB ILE A 35 0.307 5.901 -0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.637 6.305 -1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.580 5.176 -1.877 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.035 6.648 1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.071 7.923 0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.660 8.006 0.544 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.927 4.037 -0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.200 3.963 0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.273 5.109 1.078 1.00 0.00 H new ATOM 512 N LEU A 36 2.156 7.874 -1.801 1.00 0.00 N ATOM 513 CA LEU A 36 3.401 8.581 -1.524 1.00 0.00 C ATOM 514 C LEU A 36 3.772 9.505 -2.681 1.00 0.00 C ATOM 515 O LEU A 36 4.708 10.296 -2.579 1.00 0.00 O ATOM 516 CB LEU A 36 4.532 7.583 -1.272 1.00 0.00 C ATOM 517 CG LEU A 36 5.340 7.159 -2.499 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.344 8.238 -2.876 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.048 5.837 -2.242 1.00 0.00 C ATOM 0 H LEU A 36 2.271 7.009 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 36 3.254 9.188 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.217 8.017 -0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.106 6.689 -0.816 1.00 0.00 H new ATOM 0 HG LEU A 36 4.652 7.023 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.910 7.919 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.815 9.164 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.027 8.406 -2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.618 5.551 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.724 5.945 -1.394 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.310 5.066 -2.021 1.00 0.00 H new ATOM 531 N GLN A 37 3.028 9.398 -3.777 1.00 0.00 N ATOM 532 CA GLN A 37 3.278 10.225 -4.952 1.00 0.00 C ATOM 533 C GLN A 37 2.284 11.379 -5.027 1.00 0.00 C ATOM 534 O GLN A 37 2.651 12.510 -5.346 1.00 0.00 O ATOM 535 CB GLN A 37 3.194 9.380 -6.224 1.00 0.00 C ATOM 536 CG GLN A 37 4.430 8.532 -6.475 1.00 0.00 C ATOM 537 CD GLN A 37 5.529 9.298 -7.185 1.00 0.00 C ATOM 538 OE1 GLN A 37 5.422 10.506 -7.398 1.00 0.00 O ATOM 539 NE2 GLN A 37 6.595 8.598 -7.555 1.00 0.00 N ATOM 0 H GLN A 37 2.248 8.748 -3.876 1.00 0.00 H new ATOM 0 HA GLN A 37 4.282 10.640 -4.866 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.323 8.728 -6.160 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.036 10.039 -7.078 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.809 8.158 -5.524 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.154 7.663 -7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.642 7.598 -7.358 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.367 9.060 -8.036 1.00 0.00 H new ATOM 548 N LYS A 38 1.022 11.086 -4.732 1.00 0.00 N ATOM 549 CA LYS A 38 -0.027 12.099 -4.764 1.00 0.00 C ATOM 550 C LYS A 38 -0.269 12.677 -3.373 1.00 0.00 C ATOM 551 O LYS A 38 -0.614 13.850 -3.229 1.00 0.00 O ATOM 552 CB LYS A 38 -1.325 11.501 -5.312 1.00 0.00 C ATOM 553 CG LYS A 38 -1.191 10.943 -6.719 1.00 0.00 C ATOM 554 CD LYS A 38 -1.058 12.053 -7.748 1.00 0.00 C ATOM 555 CE LYS A 38 -0.246 11.602 -8.952 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.355 12.562 -10.086 1.00 0.00 N ATOM 0 H LYS A 38 0.700 10.155 -4.468 1.00 0.00 H new ATOM 0 HA LYS A 38 0.301 12.905 -5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.659 10.706 -4.645 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.099 12.268 -5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.319 10.291 -6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.062 10.331 -6.953 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.049 12.369 -8.074 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.581 12.920 -7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.800 11.496 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.589 10.619 -9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.212 12.219 -10.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.350 12.644 -10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.004 13.494 -9.787 1.00 0.00 H new ATOM 570 N HIS A 39 -0.084 11.846 -2.352 1.00 0.00 N ATOM 571 CA HIS A 39 -0.280 12.276 -0.972 1.00 0.00 C ATOM 572 C HIS A 39 1.024 12.187 -0.185 1.00 0.00 C ATOM 573 O HIS A 39 1.045 11.712 0.951 1.00 0.00 O ATOM 574 CB HIS A 39 -1.355 11.424 -0.298 1.00 0.00 C ATOM 575 CG HIS A 39 -2.604 11.280 -1.113 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.187 10.185 -1.654 1.00 0.00 N flip ATOM 577 CD2 HIS A 39 -3.405 12.348 -1.458 1.00 0.00 C flip ATOM 578 CE1 HIS A 39 -4.318 10.607 -2.308 1.00 0.00 C flip ATOM 579 NE2 HIS A 39 -4.427 11.916 -2.174 1.00 0.00 N flip ATOM 0 H HIS A 39 0.201 10.872 -2.454 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.606 13.316 -0.984 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.947 10.434 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.608 11.868 0.665 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.225 13.377 -1.185 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.007 9.971 -2.845 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.174 12.495 -2.558 1.00 0.00 H new ATOM 587 N THR A 40 2.112 12.646 -0.796 1.00 0.00 N ATOM 588 CA THR A 40 3.420 12.616 -0.154 1.00 0.00 C ATOM 589 C THR A 40 3.433 13.475 1.105 1.00 0.00 C ATOM 590 O THR A 40 4.096 13.142 2.087 1.00 0.00 O ATOM 591 CB THR A 40 4.525 13.106 -1.108 1.00 0.00 C ATOM 592 OG1 THR A 40 5.762 13.236 -0.399 1.00 0.00 O ATOM 593 CG2 THR A 40 4.149 14.441 -1.732 1.00 0.00 C ATOM 0 H THR A 40 2.113 13.043 -1.735 1.00 0.00 H new ATOM 0 HA THR A 40 3.617 11.578 0.115 1.00 0.00 H new ATOM 0 HB THR A 40 4.639 12.371 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.071 14.165 -0.448 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.945 14.767 -2.402 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.223 14.331 -2.296 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.010 15.184 -0.946 1.00 0.00 H new ATOM 601 N GLU A 41 2.697 14.582 1.069 1.00 0.00 N ATOM 602 CA GLU A 41 2.626 15.488 2.209 1.00 0.00 C ATOM 603 C GLU A 41 1.410 15.177 3.077 1.00 0.00 C ATOM 604 O GLU A 41 1.405 15.448 4.277 1.00 0.00 O ATOM 605 CB GLU A 41 2.566 16.941 1.731 1.00 0.00 C ATOM 606 CG GLU A 41 1.300 17.276 0.961 1.00 0.00 C ATOM 607 CD GLU A 41 1.196 18.751 0.623 1.00 0.00 C ATOM 608 OE1 GLU A 41 0.776 19.533 1.501 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.535 19.122 -0.520 1.00 0.00 O ATOM 0 H GLU A 41 2.142 14.872 0.264 1.00 0.00 H new ATOM 0 HA GLU A 41 3.525 15.346 2.809 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.642 17.602 2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.430 17.143 1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.274 16.693 0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.432 16.980 1.550 1.00 0.00 H new ATOM 616 N ASN A 42 0.381 14.605 2.460 1.00 0.00 N ATOM 617 CA ASN A 42 -0.842 14.257 3.175 1.00 0.00 C ATOM 618 C ASN A 42 -0.692 12.917 3.889 1.00 0.00 C ATOM 619 O ASN A 42 -1.585 12.072 3.840 1.00 0.00 O ATOM 620 CB ASN A 42 -2.026 14.202 2.208 1.00 0.00 C ATOM 621 CG ASN A 42 -2.657 15.564 1.989 1.00 0.00 C ATOM 622 OD1 ASN A 42 -2.262 16.551 2.610 1.00 0.00 O ATOM 623 ND2 ASN A 42 -3.644 15.622 1.102 1.00 0.00 N ATOM 0 H ASN A 42 0.370 14.373 1.467 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.028 15.029 3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.692 13.801 1.251 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.777 13.515 2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -4.108 16.511 0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.938 14.778 0.611 1.00 0.00 H new ATOM 630 N VAL A 43 0.445 12.730 4.553 1.00 0.00 N ATOM 631 CA VAL A 43 0.712 11.494 5.279 1.00 0.00 C ATOM 632 C VAL A 43 1.874 11.668 6.251 1.00 0.00 C ATOM 633 O VAL A 43 2.882 12.293 5.923 1.00 0.00 O ATOM 634 CB VAL A 43 1.031 10.336 4.316 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.163 10.720 3.375 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.378 9.076 5.095 1.00 0.00 C ATOM 0 H VAL A 43 1.196 13.419 4.603 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.192 11.253 5.838 1.00 0.00 H new ATOM 0 HB VAL A 43 0.145 10.132 3.715 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.374 9.889 2.702 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.871 11.594 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.056 10.953 3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.601 8.267 4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.249 9.265 5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.533 8.792 5.723 1.00 0.00 H new ATOM 646 N ALA A 44 1.725 11.110 7.448 1.00 0.00 N ATOM 647 CA ALA A 44 2.763 11.201 8.467 1.00 0.00 C ATOM 648 C ALA A 44 3.879 10.195 8.205 1.00 0.00 C ATOM 649 O ALA A 44 4.992 10.570 7.833 1.00 0.00 O ATOM 650 CB ALA A 44 2.166 10.981 9.849 1.00 0.00 C ATOM 0 H ALA A 44 0.896 10.590 7.736 1.00 0.00 H new ATOM 0 HA ALA A 44 3.193 12.201 8.424 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.952 11.052 10.600 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.409 11.741 10.043 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.708 9.993 9.895 1.00 0.00 H new ATOM 656 N LYS A 45 3.576 8.917 8.401 1.00 0.00 N ATOM 657 CA LYS A 45 4.553 7.856 8.186 1.00 0.00 C ATOM 658 C LYS A 45 4.576 7.427 6.722 1.00 0.00 C ATOM 659 O LYS A 45 3.630 7.680 5.975 1.00 0.00 O ATOM 660 CB LYS A 45 4.234 6.653 9.076 1.00 0.00 C ATOM 661 CG LYS A 45 4.517 6.894 10.548 1.00 0.00 C ATOM 662 CD LYS A 45 5.997 6.759 10.862 1.00 0.00 C ATOM 663 CE LYS A 45 6.239 6.595 12.354 1.00 0.00 C ATOM 664 NZ LYS A 45 6.127 7.891 13.079 1.00 0.00 N ATOM 0 H LYS A 45 2.660 8.590 8.709 1.00 0.00 H new ATOM 0 HA LYS A 45 5.537 8.243 8.449 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.183 6.391 8.955 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.817 5.797 8.738 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.175 7.891 10.827 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.951 6.183 11.149 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.406 5.900 10.330 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.528 7.640 10.501 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.519 5.886 12.763 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.230 6.172 12.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.299 7.737 14.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.831 8.559 12.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.173 8.283 12.945 1.00 0.00 H new ATOM 678 N PHE A 46 5.662 6.776 6.318 1.00 0.00 N ATOM 679 CA PHE A 46 5.808 6.311 4.944 1.00 0.00 C ATOM 680 C PHE A 46 5.967 4.794 4.896 1.00 0.00 C ATOM 681 O PHE A 46 6.301 4.162 5.899 1.00 0.00 O ATOM 682 CB PHE A 46 7.012 6.983 4.281 1.00 0.00 C ATOM 683 CG PHE A 46 6.811 8.448 4.017 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.537 9.322 5.057 1.00 0.00 C ATOM 685 CD2 PHE A 46 6.896 8.951 2.729 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.351 10.670 4.816 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.711 10.299 2.482 1.00 0.00 C ATOM 688 CZ PHE A 46 6.439 11.159 3.528 1.00 0.00 C ATOM 0 H PHE A 46 6.454 6.559 6.923 1.00 0.00 H new ATOM 0 HA PHE A 46 4.904 6.581 4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.887 6.854 4.918 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.226 6.478 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.468 8.946 6.067 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.109 8.282 1.908 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.137 11.341 5.635 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.779 10.679 1.473 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.295 12.213 3.339 1.00 0.00 H new ATOM 698 N HIS A 47 5.726 4.216 3.724 1.00 0.00 N ATOM 699 CA HIS A 47 5.842 2.773 3.545 1.00 0.00 C ATOM 700 C HIS A 47 6.557 2.444 2.237 1.00 0.00 C ATOM 701 O HIS A 47 6.203 2.962 1.177 1.00 0.00 O ATOM 702 CB HIS A 47 4.459 2.123 3.561 1.00 0.00 C ATOM 703 CG HIS A 47 3.790 2.171 4.901 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.420 3.222 5.668 1.00 0.00 N flip ATOM 705 CD2 HIS A 47 3.429 1.040 5.603 1.00 0.00 C flip ATOM 706 CE1 HIS A 47 2.845 2.713 6.807 1.00 0.00 C flip ATOM 707 NE2 HIS A 47 2.863 1.394 6.742 1.00 0.00 N flip ATOM 0 H HIS A 47 5.449 4.724 2.884 1.00 0.00 H new ATOM 0 HA HIS A 47 6.431 2.375 4.371 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.824 2.622 2.829 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.552 1.083 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.585 0.024 5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.444 3.296 7.623 1.00 0.00 H new ATOM 0 HE2 HIS A 47 2.501 0.757 7.451 1.00 0.00 H new ATOM 715 N CYS A 48 7.564 1.582 2.320 1.00 0.00 N ATOM 716 CA CYS A 48 8.329 1.184 1.145 1.00 0.00 C ATOM 717 C CYS A 48 7.423 0.548 0.095 1.00 0.00 C ATOM 718 O CYS A 48 6.642 -0.360 0.381 1.00 0.00 O ATOM 719 CB CYS A 48 9.437 0.205 1.539 1.00 0.00 C ATOM 720 SG CYS A 48 10.432 -0.395 0.136 1.00 0.00 S ATOM 0 H CYS A 48 7.870 1.145 3.190 1.00 0.00 H new ATOM 0 HA CYS A 48 8.780 2.079 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.097 0.690 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.989 -0.650 2.045 1.00 0.00 H new ATOM 0 HG CYS A 48 11.679 -0.478 0.493 1.00 0.00 H new ATOM 725 N PRO A 49 7.528 1.034 -1.151 1.00 0.00 N ATOM 726 CA PRO A 49 6.727 0.528 -2.269 1.00 0.00 C ATOM 727 C PRO A 49 7.132 -0.883 -2.680 1.00 0.00 C ATOM 728 O PRO A 49 6.645 -1.414 -3.679 1.00 0.00 O ATOM 729 CB PRO A 49 7.023 1.520 -3.396 1.00 0.00 C ATOM 730 CG PRO A 49 8.363 2.080 -3.065 1.00 0.00 C ATOM 731 CD PRO A 49 8.438 2.116 -1.564 1.00 0.00 C ATOM 0 HA PRO A 49 5.670 0.457 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.030 1.025 -4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.267 2.304 -3.442 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.158 1.461 -3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.483 3.078 -3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.454 1.944 -1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.121 3.081 -1.169 1.00 0.00 H new ATOM 739 N HIS A 50 8.027 -1.487 -1.904 1.00 0.00 N ATOM 740 CA HIS A 50 8.498 -2.838 -2.188 1.00 0.00 C ATOM 741 C HIS A 50 8.249 -3.761 -0.999 1.00 0.00 C ATOM 742 O HIS A 50 7.380 -4.632 -1.047 1.00 0.00 O ATOM 743 CB HIS A 50 9.987 -2.820 -2.533 1.00 0.00 C ATOM 744 CG HIS A 50 10.356 -1.778 -3.543 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.753 -1.682 -4.779 1.00 0.00 N ATOM 746 CD2 HIS A 50 11.272 -0.782 -3.494 1.00 0.00 C ATOM 747 CE1 HIS A 50 10.283 -0.673 -5.447 1.00 0.00 C ATOM 748 NE2 HIS A 50 11.207 -0.110 -4.689 1.00 0.00 N ATOM 0 H HIS A 50 8.440 -1.062 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 50 7.940 -3.219 -3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.560 -2.650 -1.622 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.275 -3.800 -2.913 1.00 0.00 H new ATOM 0 HD1 HIS A 50 9.013 -2.294 -5.124 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.931 -0.558 -2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.008 -0.361 -6.444 1.00 0.00 H new ATOM 756 N CYS A 51 9.018 -3.565 0.066 1.00 0.00 N ATOM 757 CA CYS A 51 8.883 -4.380 1.268 1.00 0.00 C ATOM 758 C CYS A 51 8.160 -3.610 2.369 1.00 0.00 C ATOM 759 O CYS A 51 7.768 -2.458 2.180 1.00 0.00 O ATOM 760 CB CYS A 51 10.260 -4.828 1.763 1.00 0.00 C ATOM 761 SG CYS A 51 11.250 -3.495 2.514 1.00 0.00 S ATOM 0 H CYS A 51 9.742 -2.848 0.122 1.00 0.00 H new ATOM 0 HA CYS A 51 8.291 -5.260 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.130 -5.625 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.815 -5.251 0.926 1.00 0.00 H new ATOM 0 HG CYS A 51 11.086 -2.398 1.836 1.00 0.00 H new ATOM 766 N ASP A 52 7.988 -4.254 3.518 1.00 0.00 N ATOM 767 CA ASP A 52 7.313 -3.630 4.650 1.00 0.00 C ATOM 768 C ASP A 52 8.315 -2.922 5.557 1.00 0.00 C ATOM 769 O ASP A 52 8.772 -3.484 6.554 1.00 0.00 O ATOM 770 CB ASP A 52 6.535 -4.677 5.448 1.00 0.00 C ATOM 771 CG ASP A 52 7.319 -5.962 5.636 1.00 0.00 C ATOM 772 OD1 ASP A 52 8.054 -6.068 6.640 1.00 0.00 O ATOM 773 OD2 ASP A 52 7.197 -6.861 4.779 1.00 0.00 O ATOM 0 H ASP A 52 8.307 -5.208 3.690 1.00 0.00 H new ATOM 0 HA ASP A 52 6.615 -2.889 4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.276 -4.267 6.424 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.598 -4.898 4.936 1.00 0.00 H new ATOM 778 N THR A 53 8.655 -1.686 5.205 1.00 0.00 N ATOM 779 CA THR A 53 9.605 -0.903 5.985 1.00 0.00 C ATOM 780 C THR A 53 9.119 0.531 6.163 1.00 0.00 C ATOM 781 O THR A 53 9.089 1.310 5.210 1.00 0.00 O ATOM 782 CB THR A 53 10.995 -0.883 5.322 1.00 0.00 C ATOM 783 OG1 THR A 53 11.532 -2.210 5.270 1.00 0.00 O ATOM 784 CG2 THR A 53 11.946 0.025 6.087 1.00 0.00 C ATOM 0 H THR A 53 8.286 -1.206 4.384 1.00 0.00 H new ATOM 0 HA THR A 53 9.683 -1.382 6.961 1.00 0.00 H new ATOM 0 HB THR A 53 10.885 -0.496 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.740 -2.442 4.341 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.921 0.023 5.600 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.549 1.040 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 53 12.050 -0.337 7.110 1.00 0.00 H new ATOM 792 N VAL A 54 8.739 0.874 7.390 1.00 0.00 N ATOM 793 CA VAL A 54 8.256 2.216 7.694 1.00 0.00 C ATOM 794 C VAL A 54 9.371 3.246 7.553 1.00 0.00 C ATOM 795 O VAL A 54 10.459 3.077 8.105 1.00 0.00 O ATOM 796 CB VAL A 54 7.676 2.294 9.118 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.281 3.724 9.456 1.00 0.00 C ATOM 798 CG2 VAL A 54 6.487 1.356 9.262 1.00 0.00 C ATOM 0 H VAL A 54 8.756 0.241 8.190 1.00 0.00 H new ATOM 0 HA VAL A 54 7.467 2.439 6.976 1.00 0.00 H new ATOM 0 HB VAL A 54 8.446 1.978 9.822 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.873 3.760 10.466 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.159 4.368 9.396 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.528 4.070 8.748 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.090 1.425 10.275 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.712 1.638 8.549 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.805 0.332 9.066 1.00 0.00 H new ATOM 808 N ILE A 55 9.093 4.313 6.812 1.00 0.00 N ATOM 809 CA ILE A 55 10.072 5.372 6.600 1.00 0.00 C ATOM 810 C ILE A 55 9.560 6.708 7.127 1.00 0.00 C ATOM 811 O ILE A 55 8.370 7.008 7.034 1.00 0.00 O ATOM 812 CB ILE A 55 10.425 5.522 5.109 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.830 4.170 4.519 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.542 6.540 4.929 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.179 3.680 4.999 1.00 0.00 C ATOM 0 H ILE A 55 8.198 4.467 6.348 1.00 0.00 H new ATOM 0 HA ILE A 55 10.969 5.087 7.150 1.00 0.00 H new ATOM 0 HB ILE A 55 9.544 5.880 4.577 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.072 3.430 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.847 4.248 3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.780 6.635 3.870 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.219 7.506 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.427 6.209 5.472 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.401 2.717 4.540 1.00 0.00 H new ATOM 0 HD12 ILE A 55 12.948 4.400 4.720 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.161 3.570 6.083 1.00 0.00 H new ATOM 827 N ALA A 56 10.467 7.507 7.679 1.00 0.00 N ATOM 828 CA ALA A 56 10.107 8.814 8.217 1.00 0.00 C ATOM 829 C ALA A 56 10.533 9.932 7.273 1.00 0.00 C ATOM 830 O ALA A 56 9.699 10.548 6.609 1.00 0.00 O ATOM 831 CB ALA A 56 10.736 9.010 9.589 1.00 0.00 C ATOM 0 H ALA A 56 11.456 7.273 7.766 1.00 0.00 H new ATOM 0 HA ALA A 56 9.022 8.853 8.317 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.460 9.989 9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.379 8.235 10.267 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.821 8.946 9.504 1.00 0.00 H new ATOM 837 N ARG A 57 11.835 10.191 7.218 1.00 0.00 N ATOM 838 CA ARG A 57 12.371 11.238 6.356 1.00 0.00 C ATOM 839 C ARG A 57 12.327 10.811 4.891 1.00 0.00 C ATOM 840 O ARG A 57 12.880 9.776 4.518 1.00 0.00 O ATOM 841 CB ARG A 57 13.808 11.573 6.758 1.00 0.00 C ATOM 842 CG ARG A 57 14.396 12.748 5.992 1.00 0.00 C ATOM 843 CD ARG A 57 15.577 13.358 6.731 1.00 0.00 C ATOM 844 NE ARG A 57 16.835 12.698 6.393 1.00 0.00 N ATOM 845 CZ ARG A 57 18.027 13.261 6.554 1.00 0.00 C ATOM 846 NH1 ARG A 57 18.123 14.488 7.047 1.00 0.00 N ATOM 847 NH2 ARG A 57 19.127 12.596 6.223 1.00 0.00 N ATOM 0 H ARG A 57 12.539 9.690 7.760 1.00 0.00 H new ATOM 0 HA ARG A 57 11.751 12.126 6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 57 13.836 11.795 7.825 1.00 0.00 H new ATOM 0 HB3 ARG A 57 14.435 10.696 6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 57 14.715 12.417 5.004 1.00 0.00 H new ATOM 0 HG3 ARG A 57 13.628 13.507 5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 57 15.648 14.418 6.489 1.00 0.00 H new ATOM 0 HD3 ARG A 57 15.408 13.287 7.805 1.00 0.00 H new ATOM 0 HE ARG A 57 16.796 11.753 6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 57 17.280 15.002 7.304 1.00 0.00 H new ATOM 0 HH12 ARG A 57 19.040 14.918 7.170 1.00 0.00 H new ATOM 0 HH21 ARG A 57 19.057 11.651 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 57 20.042 13.030 6.347 1.00 0.00 H new ATOM 861 N LYS A 58 11.665 11.615 4.066 1.00 0.00 N ATOM 862 CA LYS A 58 11.549 11.322 2.642 1.00 0.00 C ATOM 863 C LYS A 58 12.925 11.140 2.010 1.00 0.00 C ATOM 864 O LYS A 58 13.203 10.113 1.391 1.00 0.00 O ATOM 865 CB LYS A 58 10.794 12.446 1.930 1.00 0.00 C ATOM 866 CG LYS A 58 9.287 12.256 1.920 1.00 0.00 C ATOM 867 CD LYS A 58 8.630 13.058 0.809 1.00 0.00 C ATOM 868 CE LYS A 58 8.743 12.350 -0.532 1.00 0.00 C ATOM 869 NZ LYS A 58 8.622 13.299 -1.673 1.00 0.00 N ATOM 0 H LYS A 58 11.201 12.475 4.359 1.00 0.00 H new ATOM 0 HA LYS A 58 10.992 10.391 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 58 11.029 13.394 2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 58 11.150 12.517 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.054 11.199 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.875 12.560 2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.579 13.220 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.097 14.041 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.701 11.833 -0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.965 11.590 -0.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.855 12.808 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.648 13.660 -1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.279 14.093 -1.535 1.00 0.00 H new ATOM 883 N SER A 59 13.783 12.142 2.171 1.00 0.00 N ATOM 884 CA SER A 59 15.130 12.093 1.614 1.00 0.00 C ATOM 885 C SER A 59 15.787 10.746 1.900 1.00 0.00 C ATOM 886 O SER A 59 16.527 10.216 1.071 1.00 0.00 O ATOM 887 CB SER A 59 15.985 13.222 2.191 1.00 0.00 C ATOM 888 OG SER A 59 15.689 14.458 1.563 1.00 0.00 O ATOM 0 H SER A 59 13.569 12.998 2.683 1.00 0.00 H new ATOM 0 HA SER A 59 15.055 12.220 0.534 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.809 13.304 3.264 1.00 0.00 H new ATOM 0 HB3 SER A 59 17.041 12.987 2.058 1.00 0.00 H new ATOM 0 HG SER A 59 16.247 15.164 1.951 1.00 0.00 H new ATOM 894 N ASP A 60 15.510 10.198 3.078 1.00 0.00 N ATOM 895 CA ASP A 60 16.072 8.912 3.474 1.00 0.00 C ATOM 896 C ASP A 60 15.487 7.781 2.634 1.00 0.00 C ATOM 897 O ASP A 60 16.197 6.856 2.237 1.00 0.00 O ATOM 898 CB ASP A 60 15.809 8.651 4.958 1.00 0.00 C ATOM 899 CG ASP A 60 16.794 9.373 5.856 1.00 0.00 C ATOM 900 OD1 ASP A 60 17.859 9.790 5.355 1.00 0.00 O ATOM 901 OD2 ASP A 60 16.499 9.522 7.060 1.00 0.00 O ATOM 0 H ASP A 60 14.900 10.624 3.775 1.00 0.00 H new ATOM 0 HA ASP A 60 17.148 8.947 3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 60 14.796 8.968 5.206 1.00 0.00 H new ATOM 0 HB3 ASP A 60 15.864 7.580 5.151 1.00 0.00 H new ATOM 906 N LEU A 61 14.188 7.860 2.368 1.00 0.00 N ATOM 907 CA LEU A 61 13.506 6.842 1.576 1.00 0.00 C ATOM 908 C LEU A 61 14.400 6.342 0.446 1.00 0.00 C ATOM 909 O LEU A 61 14.540 5.137 0.239 1.00 0.00 O ATOM 910 CB LEU A 61 12.204 7.403 1.001 1.00 0.00 C ATOM 911 CG LEU A 61 11.411 6.463 0.093 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.983 5.218 0.855 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.200 7.178 -0.488 1.00 0.00 C ATOM 0 H LEU A 61 13.586 8.618 2.689 1.00 0.00 H new ATOM 0 HA LEU A 61 13.275 6.002 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.563 7.701 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.438 8.307 0.439 1.00 0.00 H new ATOM 0 HG LEU A 61 12.056 6.156 -0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.420 4.561 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.866 4.694 1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.356 5.506 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.648 6.494 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.554 7.516 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.530 8.038 -1.071 1.00 0.00 H new ATOM 925 N GLY A 62 15.004 7.276 -0.281 1.00 0.00 N ATOM 926 CA GLY A 62 15.879 6.910 -1.380 1.00 0.00 C ATOM 927 C GLY A 62 16.988 5.970 -0.950 1.00 0.00 C ATOM 928 O GLY A 62 17.202 4.927 -1.568 1.00 0.00 O ATOM 0 H GLY A 62 14.903 8.280 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.291 6.437 -2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.317 7.812 -1.808 1.00 0.00 H new ATOM 932 N VAL A 63 17.696 6.340 0.112 1.00 0.00 N ATOM 933 CA VAL A 63 18.790 5.522 0.624 1.00 0.00 C ATOM 934 C VAL A 63 18.339 4.084 0.853 1.00 0.00 C ATOM 935 O VAL A 63 19.080 3.139 0.579 1.00 0.00 O ATOM 936 CB VAL A 63 19.346 6.091 1.942 1.00 0.00 C ATOM 937 CG1 VAL A 63 20.429 5.181 2.502 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.878 7.500 1.732 1.00 0.00 C ATOM 0 H VAL A 63 17.532 7.200 0.635 1.00 0.00 H new ATOM 0 HA VAL A 63 19.577 5.537 -0.130 1.00 0.00 H new ATOM 0 HB VAL A 63 18.534 6.139 2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.810 5.599 3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 63 20.011 4.192 2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 63 21.243 5.098 1.782 1.00 0.00 H new ATOM 0 HG21 VAL A 63 20.267 7.886 2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.677 7.481 0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 63 19.072 8.145 1.381 1.00 0.00 H new ATOM 948 N HIS A 64 17.120 3.924 1.357 1.00 0.00 N ATOM 949 CA HIS A 64 16.569 2.600 1.623 1.00 0.00 C ATOM 950 C HIS A 64 16.228 1.882 0.321 1.00 0.00 C ATOM 951 O HIS A 64 16.309 0.656 0.236 1.00 0.00 O ATOM 952 CB HIS A 64 15.322 2.709 2.501 1.00 0.00 C ATOM 953 CG HIS A 64 14.495 1.461 2.525 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.744 0.410 3.383 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.417 1.098 1.792 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.856 -0.545 3.175 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.039 -0.152 2.215 1.00 0.00 N ATOM 0 H HIS A 64 16.494 4.695 1.590 1.00 0.00 H new ATOM 0 HA HIS A 64 17.325 2.019 2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.625 2.954 3.519 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.707 3.535 2.144 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.497 0.376 4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.942 1.683 1.018 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.806 -1.487 3.701 1.00 0.00 H new ATOM 965 N LEU A 65 15.846 2.653 -0.691 1.00 0.00 N ATOM 966 CA LEU A 65 15.491 2.091 -1.990 1.00 0.00 C ATOM 967 C LEU A 65 16.730 1.584 -2.720 1.00 0.00 C ATOM 968 O LEU A 65 16.669 0.600 -3.458 1.00 0.00 O ATOM 969 CB LEU A 65 14.776 3.140 -2.843 1.00 0.00 C ATOM 970 CG LEU A 65 13.263 3.247 -2.648 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.722 4.488 -3.340 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.569 1.997 -3.169 1.00 0.00 C ATOM 0 H LEU A 65 15.774 3.669 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 65 14.820 1.249 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.219 4.113 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.972 2.921 -3.893 1.00 0.00 H new ATOM 0 HG LEU A 65 13.058 3.334 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.644 4.547 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.196 5.375 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 65 12.938 4.433 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.493 2.090 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.781 1.879 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.935 1.125 -2.627 1.00 0.00 H new ATOM 984 N ARG A 66 17.855 2.260 -2.508 1.00 0.00 N ATOM 985 CA ARG A 66 19.109 1.877 -3.145 1.00 0.00 C ATOM 986 C ARG A 66 19.879 0.886 -2.277 1.00 0.00 C ATOM 987 O ARG A 66 20.534 -0.024 -2.786 1.00 0.00 O ATOM 988 CB ARG A 66 19.968 3.113 -3.412 1.00 0.00 C ATOM 989 CG ARG A 66 19.272 4.169 -4.255 1.00 0.00 C ATOM 990 CD ARG A 66 19.937 5.528 -4.107 1.00 0.00 C ATOM 991 NE ARG A 66 21.188 5.610 -4.856 1.00 0.00 N ATOM 992 CZ ARG A 66 21.745 6.755 -5.234 1.00 0.00 C ATOM 993 NH1 ARG A 66 21.164 7.909 -4.934 1.00 0.00 N ATOM 994 NH2 ARG A 66 22.884 6.748 -5.914 1.00 0.00 N ATOM 0 H ARG A 66 17.923 3.076 -1.900 1.00 0.00 H new ATOM 0 HA ARG A 66 18.873 1.395 -4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.259 3.555 -2.459 1.00 0.00 H new ATOM 0 HB3 ARG A 66 20.885 2.806 -3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.287 3.868 -5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.225 4.241 -3.959 1.00 0.00 H new ATOM 0 HD2 ARG A 66 19.255 6.305 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.132 5.723 -3.053 1.00 0.00 H new ATOM 0 HE ARG A 66 21.660 4.740 -5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.288 7.918 -4.412 1.00 0.00 H new ATOM 0 HH12 ARG A 66 21.593 8.787 -5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 66 23.333 5.862 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 66 23.310 7.628 -6.204 1.00 0.00 H new ATOM 1008 N LYS A 67 19.796 1.069 -0.964 1.00 0.00 N ATOM 1009 CA LYS A 67 20.484 0.192 -0.024 1.00 0.00 C ATOM 1010 C LYS A 67 19.868 -1.203 -0.031 1.00 0.00 C ATOM 1011 O LYS A 67 20.570 -2.200 -0.204 1.00 0.00 O ATOM 1012 CB LYS A 67 20.427 0.779 1.388 1.00 0.00 C ATOM 1013 CG LYS A 67 21.265 2.035 1.559 1.00 0.00 C ATOM 1014 CD LYS A 67 22.718 1.700 1.852 1.00 0.00 C ATOM 1015 CE LYS A 67 23.572 1.784 0.596 1.00 0.00 C ATOM 1016 NZ LYS A 67 24.830 0.998 0.728 1.00 0.00 N ATOM 0 H LYS A 67 19.259 1.817 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 67 21.525 0.112 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.390 1.007 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.766 0.026 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.205 2.639 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 67 20.858 2.637 2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 67 23.106 2.386 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 67 22.784 0.696 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 67 23.001 1.416 -0.257 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.815 2.827 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 25.384 1.080 -0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 25.387 1.365 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 24.599 -0.001 0.898 1.00 0.00 H new ATOM 1030 N GLN A 68 18.554 -1.266 0.158 1.00 0.00 N ATOM 1031 CA GLN A 68 17.845 -2.540 0.172 1.00 0.00 C ATOM 1032 C GLN A 68 17.567 -3.025 -1.247 1.00 0.00 C ATOM 1033 O GLN A 68 17.859 -4.171 -1.591 1.00 0.00 O ATOM 1034 CB GLN A 68 16.531 -2.408 0.945 1.00 0.00 C ATOM 1035 CG GLN A 68 16.721 -2.236 2.443 1.00 0.00 C ATOM 1036 CD GLN A 68 16.879 -3.558 3.167 1.00 0.00 C ATOM 1037 OE1 GLN A 68 16.680 -4.625 2.586 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.239 -3.495 4.444 1.00 0.00 N ATOM 0 H GLN A 68 17.959 -0.450 0.303 1.00 0.00 H new ATOM 0 HA GLN A 68 18.479 -3.274 0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.975 -1.554 0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.922 -3.294 0.764 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.601 -1.619 2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.865 -1.701 2.855 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.394 -2.589 4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.361 -4.353 4.982 1.00 0.00 H new ATOM 1047 N HIS A 69 17.002 -2.145 -2.068 1.00 0.00 N ATOM 1048 CA HIS A 69 16.685 -2.483 -3.450 1.00 0.00 C ATOM 1049 C HIS A 69 17.663 -1.814 -4.411 1.00 0.00 C ATOM 1050 O HIS A 69 18.422 -0.927 -4.022 1.00 0.00 O ATOM 1051 CB HIS A 69 15.254 -2.062 -3.786 1.00 0.00 C ATOM 1052 CG HIS A 69 14.258 -2.429 -2.728 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.843 -1.753 -1.631 1.00 0.00 N flip ATOM 1054 CD2 HIS A 69 13.564 -3.620 -2.728 1.00 0.00 C flip ATOM 1055 CE1 HIS A 69 12.914 -2.540 -0.995 1.00 0.00 C flip ATOM 1056 NE2 HIS A 69 12.764 -3.661 -1.678 1.00 0.00 N flip ATOM 0 H HIS A 69 16.755 -1.193 -1.799 1.00 0.00 H new ATOM 0 HA HIS A 69 16.773 -3.564 -3.563 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.228 -0.983 -3.940 1.00 0.00 H new ATOM 0 HB3 HIS A 69 14.959 -2.525 -4.728 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.660 -4.398 -3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.391 -2.284 -0.085 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.137 -4.428 -1.435 1.00 0.00 H new ATOM 1064 N SER A 70 17.639 -2.246 -5.668 1.00 0.00 N ATOM 1065 CA SER A 70 18.527 -1.692 -6.684 1.00 0.00 C ATOM 1066 C SER A 70 17.898 -0.470 -7.347 1.00 0.00 C ATOM 1067 O SER A 70 16.866 -0.573 -8.011 1.00 0.00 O ATOM 1068 CB SER A 70 18.851 -2.749 -7.740 1.00 0.00 C ATOM 1069 OG SER A 70 19.470 -3.882 -7.155 1.00 0.00 O ATOM 0 H SER A 70 17.015 -2.978 -6.007 1.00 0.00 H new ATOM 0 HA SER A 70 19.451 -1.383 -6.195 1.00 0.00 H new ATOM 0 HB2 SER A 70 17.936 -3.053 -8.248 1.00 0.00 H new ATOM 0 HB3 SER A 70 19.509 -2.322 -8.497 1.00 0.00 H new ATOM 0 HG SER A 70 19.665 -4.544 -7.851 1.00 0.00 H new ATOM 1075 N TYR A 71 18.526 0.685 -7.162 1.00 0.00 N ATOM 1076 CA TYR A 71 18.028 1.928 -7.739 1.00 0.00 C ATOM 1077 C TYR A 71 19.178 2.872 -8.075 1.00 0.00 C ATOM 1078 O TYR A 71 20.164 2.954 -7.342 1.00 0.00 O ATOM 1079 CB TYR A 71 17.058 2.611 -6.774 1.00 0.00 C ATOM 1080 CG TYR A 71 15.616 2.200 -6.973 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.840 2.780 -7.969 1.00 0.00 C ATOM 1082 CD2 TYR A 71 15.030 1.233 -6.166 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.522 2.409 -8.155 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.714 0.855 -6.345 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.964 1.446 -7.340 1.00 0.00 C ATOM 1086 OH TYR A 71 11.652 1.073 -7.521 1.00 0.00 O ATOM 0 H TYR A 71 19.382 0.787 -6.616 1.00 0.00 H new ATOM 0 HA TYR A 71 17.501 1.684 -8.661 1.00 0.00 H new ATOM 0 HB2 TYR A 71 17.355 2.381 -5.751 1.00 0.00 H new ATOM 0 HB3 TYR A 71 17.139 3.691 -6.894 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.274 3.534 -8.609 1.00 0.00 H new ATOM 0 HD2 TYR A 71 15.614 0.769 -5.385 1.00 0.00 H new ATOM 0 HE1 TYR A 71 12.932 2.870 -8.934 1.00 0.00 H new ATOM 0 HE2 TYR A 71 13.274 0.101 -5.709 1.00 0.00 H new ATOM 0 HH TYR A 71 11.610 0.116 -7.728 1.00 0.00 H new