USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 389 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 31 CYS SG : rot 152:sc= -1.1 USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.275 X(o=-11,f=-11) USER MOD Set 1.3: A 34 CYS SG : rot -44:sc= -1.1 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -7.27! C(o=-11!,f=-12!) USER MOD Set 1.5: A 58 GLN : amide:sc= -1.16 X(o=-11,f=-11) USER MOD Set 1.6: A 59 CYS SG : rot 135:sc= 0.149 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -2.18 K(o=-10,f=-11) USER MOD Set 2.2: A 48 CYS SG : rot 131:sc= -2.68! USER MOD Set 2.3: A 51 CYS SG : rot -66:sc= -2.19! USER MOD Set 2.4: A 67 CYS SG : rot 83:sc= -2.96! USER MOD Single : A 16 SER OG : rot 76:sc= 1.05 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.0832 (180deg=-0.464) USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0428) USER MOD Single : A 23 HIS : no HD1:sc= -0.733 X(o=-0.73,f=-0.3) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 150:sc= -0.0775 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 159:sc= 0.512 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.84! C(o=-2.8!,f=-2.8!) USER MOD Single : A 44 GLN : amide:sc= -5.74! C(o=-5.7!,f=-18!) USER MOD Single : A 46 MET CE :methyl 158:sc= -0.189 (180deg=-0.913) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -170:sc= -0.0563 (180deg=-0.323) USER MOD Single : A 54 ASN : amide:sc= -1.29! K(o=-1.3!,f=-1.8) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.109 F(o=-0.63,f=-0.11) USER MOD Single : A 65 SER OG : rot 156:sc= -0.942 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.492 11.977 0.234 1.00 0.00 N ATOM 176 CA SER A 16 12.292 11.160 -0.957 1.00 0.00 C ATOM 177 C SER A 16 12.089 9.695 -0.582 1.00 0.00 C ATOM 178 O SER A 16 11.503 8.923 -1.342 1.00 0.00 O ATOM 179 CB SER A 16 13.489 11.295 -1.900 1.00 0.00 C ATOM 180 OG SER A 16 14.628 10.633 -1.377 1.00 0.00 O ATOM 0 HA SER A 16 11.396 11.515 -1.465 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.237 10.877 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.717 12.350 -2.055 1.00 0.00 H new ATOM 0 HG SER A 16 14.526 9.665 -1.492 1.00 0.00 H new ATOM 186 N LYS A 17 12.576 9.319 0.595 1.00 0.00 N ATOM 187 CA LYS A 17 12.448 7.947 1.074 1.00 0.00 C ATOM 188 C LYS A 17 11.005 7.465 0.962 1.00 0.00 C ATOM 189 O LYS A 17 10.066 8.253 1.071 1.00 0.00 O ATOM 190 CB LYS A 17 12.920 7.846 2.526 1.00 0.00 C ATOM 191 CG LYS A 17 14.431 7.862 2.677 1.00 0.00 C ATOM 192 CD LYS A 17 15.040 6.513 2.334 1.00 0.00 C ATOM 193 CE LYS A 17 16.557 6.545 2.430 1.00 0.00 C ATOM 194 NZ LYS A 17 17.131 5.184 2.616 1.00 0.00 N ATOM 0 H LYS A 17 13.063 9.945 1.236 1.00 0.00 H new ATOM 0 HA LYS A 17 13.075 7.310 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.498 8.674 3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.529 6.927 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.854 8.629 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.692 8.131 3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.648 5.753 3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.744 6.225 1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.969 6.992 1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.855 7.181 3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.167 5.250 2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.758 4.767 3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.869 4.583 1.808 1.00 0.00 H new ATOM 208 N HIS A 18 10.836 6.164 0.746 1.00 0.00 N ATOM 209 CA HIS A 18 9.507 5.576 0.621 1.00 0.00 C ATOM 210 C HIS A 18 8.992 5.107 1.978 1.00 0.00 C ATOM 211 O HIS A 18 9.709 4.448 2.733 1.00 0.00 O ATOM 212 CB HIS A 18 9.535 4.404 -0.360 1.00 0.00 C ATOM 213 CG HIS A 18 9.438 4.822 -1.795 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.249 5.176 -2.397 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.391 4.943 -2.748 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.475 5.495 -3.659 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.767 5.362 -3.897 1.00 0.00 N ATOM 0 H HIS A 18 11.602 5.497 0.654 1.00 0.00 H new ATOM 0 HA HIS A 18 8.831 6.342 0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.458 3.842 -0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.711 3.729 -0.130 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.446 4.747 -2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.730 5.811 -4.374 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.227 5.541 -4.790 1.00 0.00 H new ATOM 225 N LYS A 19 7.745 5.450 2.283 1.00 0.00 N ATOM 226 CA LYS A 19 7.133 5.064 3.549 1.00 0.00 C ATOM 227 C LYS A 19 6.388 3.740 3.412 1.00 0.00 C ATOM 228 O LYS A 19 5.358 3.526 4.051 1.00 0.00 O ATOM 229 CB LYS A 19 6.172 6.154 4.028 1.00 0.00 C ATOM 230 CG LYS A 19 6.867 7.324 4.702 1.00 0.00 C ATOM 231 CD LYS A 19 7.162 8.441 3.715 1.00 0.00 C ATOM 232 CE LYS A 19 6.024 9.449 3.656 1.00 0.00 C ATOM 233 NZ LYS A 19 5.880 10.198 4.935 1.00 0.00 N ATOM 0 H LYS A 19 7.138 5.995 1.670 1.00 0.00 H new ATOM 0 HA LYS A 19 7.928 4.940 4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.601 6.523 3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.458 5.716 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.240 7.706 5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.798 6.983 5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.083 8.948 4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.326 8.018 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.203 10.151 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.091 8.931 3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.412 11.109 4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.307 9.641 5.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.820 10.368 5.346 1.00 0.00 H new ATOM 247 N PHE A 20 6.916 2.853 2.575 1.00 0.00 N ATOM 248 CA PHE A 20 6.301 1.549 2.354 1.00 0.00 C ATOM 249 C PHE A 20 6.024 0.847 3.680 1.00 0.00 C ATOM 250 O PHE A 20 6.944 0.545 4.441 1.00 0.00 O ATOM 251 CB PHE A 20 7.206 0.676 1.481 1.00 0.00 C ATOM 252 CG PHE A 20 7.292 1.140 0.055 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.151 1.514 -0.636 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.514 1.201 -0.594 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.227 1.942 -1.948 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.597 1.629 -1.906 1.00 0.00 C ATOM 257 CZ PHE A 20 7.451 1.998 -2.584 1.00 0.00 C ATOM 0 H PHE A 20 7.769 3.013 2.038 1.00 0.00 H new ATOM 0 HA PHE A 20 5.352 1.705 1.840 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.208 0.661 1.911 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.836 -0.349 1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.191 1.471 -0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.412 0.911 -0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.330 2.232 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.556 1.675 -2.400 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.513 2.330 -3.610 1.00 0.00 H new ATOM 267 N LYS A 21 4.749 0.591 3.951 1.00 0.00 N ATOM 268 CA LYS A 21 4.347 -0.076 5.184 1.00 0.00 C ATOM 269 C LYS A 21 3.676 -1.413 4.886 1.00 0.00 C ATOM 270 O LYS A 21 2.719 -1.479 4.114 1.00 0.00 O ATOM 271 CB LYS A 21 3.396 0.817 5.984 1.00 0.00 C ATOM 272 CG LYS A 21 3.513 0.636 7.488 1.00 0.00 C ATOM 273 CD LYS A 21 2.636 -0.501 7.983 1.00 0.00 C ATOM 274 CE LYS A 21 2.789 -0.711 9.482 1.00 0.00 C ATOM 275 NZ LYS A 21 4.110 -1.304 9.828 1.00 0.00 N ATOM 0 H LYS A 21 3.975 0.835 3.333 1.00 0.00 H new ATOM 0 HA LYS A 21 5.243 -0.264 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.594 1.860 5.735 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.371 0.606 5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.552 0.437 7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.229 1.561 7.990 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.593 -0.286 7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.898 -1.419 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.674 0.243 9.996 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.993 -1.364 9.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.000 -1.949 10.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.478 -1.832 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.776 -0.546 10.078 1.00 0.00 H new ATOM 289 N ILE A 22 4.182 -2.475 5.504 1.00 0.00 N ATOM 290 CA ILE A 22 3.630 -3.809 5.306 1.00 0.00 C ATOM 291 C ILE A 22 2.169 -3.869 5.741 1.00 0.00 C ATOM 292 O ILE A 22 1.861 -3.788 6.930 1.00 0.00 O ATOM 293 CB ILE A 22 4.429 -4.870 6.084 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.947 -6.275 5.716 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.303 -4.636 7.582 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.269 -6.671 4.293 1.00 0.00 C ATOM 0 H ILE A 22 4.974 -2.437 6.146 1.00 0.00 H new ATOM 0 HA ILE A 22 3.699 -4.024 4.240 1.00 0.00 H new ATOM 0 HB ILE A 22 5.481 -4.784 5.810 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.401 -6.996 6.396 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.869 -6.331 5.865 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.874 -5.394 8.118 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.691 -3.648 7.830 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.254 -4.698 7.873 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.898 -7.678 4.103 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.793 -5.973 3.604 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.349 -6.648 4.144 1.00 0.00 H new ATOM 308 N HIS A 23 1.274 -4.013 4.769 1.00 0.00 N ATOM 309 CA HIS A 23 -0.155 -4.087 5.052 1.00 0.00 C ATOM 310 C HIS A 23 -0.849 -5.051 4.094 1.00 0.00 C ATOM 311 O HIS A 23 -0.325 -5.368 3.026 1.00 0.00 O ATOM 312 CB HIS A 23 -0.790 -2.700 4.946 1.00 0.00 C ATOM 313 CG HIS A 23 -0.872 -1.977 6.256 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.221 -0.648 6.361 1.00 0.00 N ATOM 315 CD2 HIS A 23 -0.648 -2.407 7.520 1.00 0.00 C ATOM 316 CE1 HIS A 23 -1.208 -0.291 7.633 1.00 0.00 C ATOM 317 NE2 HIS A 23 -0.864 -1.341 8.357 1.00 0.00 N ATOM 0 H HIS A 23 1.513 -4.081 3.780 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.280 -4.459 6.069 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.213 -2.098 4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.793 -2.799 4.532 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.354 -3.404 7.815 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.439 0.692 8.016 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.774 -1.357 9.373 1.00 0.00 H new ATOM 325 N THR A 24 -2.033 -5.515 4.484 1.00 0.00 N ATOM 326 CA THR A 24 -2.798 -6.444 3.661 1.00 0.00 C ATOM 327 C THR A 24 -3.686 -5.699 2.671 1.00 0.00 C ATOM 328 O THR A 24 -3.995 -4.523 2.863 1.00 0.00 O ATOM 329 CB THR A 24 -3.676 -7.368 4.526 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.654 -6.595 5.231 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.826 -8.147 5.519 1.00 0.00 C ATOM 0 H THR A 24 -2.482 -5.263 5.364 1.00 0.00 H new ATOM 0 HA THR A 24 -2.076 -7.049 3.113 1.00 0.00 H new ATOM 0 HB THR A 24 -4.179 -8.076 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.209 -7.190 5.777 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.467 -8.793 6.119 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.101 -8.756 4.979 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.299 -7.451 6.172 1.00 0.00 H new ATOM 339 N TYR A 25 -4.093 -6.391 1.613 1.00 0.00 N ATOM 340 CA TYR A 25 -4.945 -5.793 0.591 1.00 0.00 C ATOM 341 C TYR A 25 -6.271 -6.541 0.482 1.00 0.00 C ATOM 342 O TYR A 25 -6.297 -7.759 0.310 1.00 0.00 O ATOM 343 CB TYR A 25 -4.232 -5.796 -0.762 1.00 0.00 C ATOM 344 CG TYR A 25 -2.985 -4.942 -0.790 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.762 -5.449 -0.368 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.029 -3.627 -1.239 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.620 -4.672 -0.392 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.891 -2.844 -1.268 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.689 -3.371 -0.843 1.00 0.00 C ATOM 350 OH TYR A 25 0.445 -2.593 -0.869 1.00 0.00 O ATOM 0 H TYR A 25 -3.847 -7.366 1.440 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.152 -4.763 0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.966 -6.821 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.922 -5.442 -1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.703 -6.468 -0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.969 -3.210 -1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.322 -5.082 -0.059 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.942 -1.825 -1.622 1.00 0.00 H new ATOM 0 HH TYR A 25 0.378 -1.942 -1.598 1.00 0.00 H new ATOM 360 N GLY A 26 -7.370 -5.800 0.583 1.00 0.00 N ATOM 361 CA GLY A 26 -8.685 -6.408 0.493 1.00 0.00 C ATOM 362 C GLY A 26 -8.924 -7.076 -0.847 1.00 0.00 C ATOM 363 O GLY A 26 -9.787 -7.945 -0.970 1.00 0.00 O ATOM 0 H GLY A 26 -7.373 -4.790 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.796 -7.145 1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.447 -5.645 0.656 1.00 0.00 H new ATOM 367 N SER A 27 -8.159 -6.668 -1.855 1.00 0.00 N ATOM 368 CA SER A 27 -8.296 -7.228 -3.194 1.00 0.00 C ATOM 369 C SER A 27 -6.928 -7.485 -3.818 1.00 0.00 C ATOM 370 O SER A 27 -5.906 -6.965 -3.371 1.00 0.00 O ATOM 371 CB SER A 27 -9.106 -6.284 -4.085 1.00 0.00 C ATOM 372 OG SER A 27 -10.485 -6.611 -4.054 1.00 0.00 O ATOM 0 H SER A 27 -7.438 -5.952 -1.769 1.00 0.00 H new ATOM 0 HA SER A 27 -8.823 -8.179 -3.111 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.965 -5.255 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.738 -6.341 -5.110 1.00 0.00 H new ATOM 0 HG SER A 27 -10.981 -5.992 -4.630 1.00 0.00 H new ATOM 378 N PRO A 28 -6.906 -8.308 -4.876 1.00 0.00 N ATOM 379 CA PRO A 28 -5.671 -8.654 -5.586 1.00 0.00 C ATOM 380 C PRO A 28 -5.102 -7.475 -6.367 1.00 0.00 C ATOM 381 O PRO A 28 -5.579 -7.148 -7.454 1.00 0.00 O ATOM 382 CB PRO A 28 -6.109 -9.767 -6.541 1.00 0.00 C ATOM 383 CG PRO A 28 -7.565 -9.531 -6.755 1.00 0.00 C ATOM 384 CD PRO A 28 -8.087 -8.965 -5.463 1.00 0.00 C ATOM 0 HA PRO A 28 -4.877 -8.951 -4.901 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.558 -9.722 -7.481 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.926 -10.752 -6.111 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.731 -8.838 -7.580 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.077 -10.459 -7.010 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.898 -8.257 -5.633 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.478 -9.746 -4.811 1.00 0.00 H new ATOM 392 N THR A 29 -4.078 -6.838 -5.807 1.00 0.00 N ATOM 393 CA THR A 29 -3.444 -5.695 -6.451 1.00 0.00 C ATOM 394 C THR A 29 -2.210 -6.121 -7.238 1.00 0.00 C ATOM 395 O THR A 29 -1.536 -7.087 -6.879 1.00 0.00 O ATOM 396 CB THR A 29 -3.038 -4.624 -5.422 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.827 -4.761 -4.235 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.216 -3.226 -5.995 1.00 0.00 C ATOM 0 H THR A 29 -3.670 -7.095 -4.908 1.00 0.00 H new ATOM 0 HA THR A 29 -4.179 -5.271 -7.135 1.00 0.00 H new ATOM 0 HB THR A 29 -1.985 -4.768 -5.178 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.362 -4.338 -3.483 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.923 -2.487 -5.249 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.592 -3.114 -6.882 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.261 -3.074 -6.265 1.00 0.00 H new ATOM 406 N PHE A 30 -1.919 -5.395 -8.312 1.00 0.00 N ATOM 407 CA PHE A 30 -0.764 -5.698 -9.150 1.00 0.00 C ATOM 408 C PHE A 30 0.399 -4.763 -8.833 1.00 0.00 C ATOM 409 O PHE A 30 0.239 -3.543 -8.799 1.00 0.00 O ATOM 410 CB PHE A 30 -1.137 -5.583 -10.630 1.00 0.00 C ATOM 411 CG PHE A 30 -1.760 -6.829 -11.190 1.00 0.00 C ATOM 412 CD1 PHE A 30 -0.969 -7.897 -11.584 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.135 -6.933 -11.323 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.539 -9.046 -12.100 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.710 -8.080 -11.838 1.00 0.00 C ATOM 416 CZ PHE A 30 -2.911 -9.137 -12.228 1.00 0.00 C ATOM 0 H PHE A 30 -2.467 -4.593 -8.623 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.452 -6.721 -8.939 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.829 -4.751 -10.758 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.242 -5.344 -11.204 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.105 -7.831 -11.487 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.765 -6.109 -11.021 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.912 -9.872 -12.403 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.783 -8.149 -11.935 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.358 -10.033 -12.632 1.00 0.00 H new ATOM 426 N CYS A 31 1.571 -5.345 -8.600 1.00 0.00 N ATOM 427 CA CYS A 31 2.762 -4.567 -8.284 1.00 0.00 C ATOM 428 C CYS A 31 2.974 -3.456 -9.310 1.00 0.00 C ATOM 429 O CYS A 31 2.455 -3.519 -10.424 1.00 0.00 O ATOM 430 CB CYS A 31 3.993 -5.475 -8.237 1.00 0.00 C ATOM 431 SG CYS A 31 5.559 -4.590 -7.946 1.00 0.00 S ATOM 0 H CYS A 31 1.721 -6.354 -8.624 1.00 0.00 H new ATOM 0 HA CYS A 31 2.618 -4.111 -7.305 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.855 -6.216 -7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.065 -6.020 -9.178 1.00 0.00 H new ATOM 0 HG CYS A 31 6.399 -5.380 -7.347 1.00 0.00 H new ATOM 436 N ASP A 32 3.741 -2.442 -8.925 1.00 0.00 N ATOM 437 CA ASP A 32 4.023 -1.318 -9.810 1.00 0.00 C ATOM 438 C ASP A 32 5.442 -1.406 -10.364 1.00 0.00 C ATOM 439 O ASP A 32 5.707 -0.986 -11.491 1.00 0.00 O ATOM 440 CB ASP A 32 3.834 0.005 -9.066 1.00 0.00 C ATOM 441 CG ASP A 32 3.795 1.196 -10.004 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.876 1.634 -10.452 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.685 1.689 -10.290 1.00 0.00 O ATOM 0 H ASP A 32 4.179 -2.375 -8.006 1.00 0.00 H new ATOM 0 HA ASP A 32 3.323 -1.360 -10.644 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.908 -0.033 -8.493 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.646 0.136 -8.351 1.00 0.00 H new ATOM 448 N HIS A 33 6.351 -1.954 -9.564 1.00 0.00 N ATOM 449 CA HIS A 33 7.744 -2.096 -9.974 1.00 0.00 C ATOM 450 C HIS A 33 7.873 -3.093 -11.122 1.00 0.00 C ATOM 451 O HIS A 33 8.242 -2.726 -12.238 1.00 0.00 O ATOM 452 CB HIS A 33 8.602 -2.548 -8.792 1.00 0.00 C ATOM 453 CG HIS A 33 10.050 -2.718 -9.134 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.960 -1.682 -9.092 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.746 -3.812 -9.523 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.152 -2.132 -9.443 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.049 -3.421 -9.709 1.00 0.00 N ATOM 0 H HIS A 33 6.148 -2.307 -8.629 1.00 0.00 H new ATOM 0 HA HIS A 33 8.097 -1.124 -10.318 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.510 -1.819 -7.987 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.214 -3.493 -8.412 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.350 -4.807 -9.661 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.057 -1.545 -9.502 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.813 -4.028 -10.005 1.00 0.00 H new ATOM 465 N CYS A 34 7.567 -4.355 -10.841 1.00 0.00 N ATOM 466 CA CYS A 34 7.649 -5.405 -11.849 1.00 0.00 C ATOM 467 C CYS A 34 6.338 -5.523 -12.620 1.00 0.00 C ATOM 468 O CYS A 34 6.333 -5.610 -13.848 1.00 0.00 O ATOM 469 CB CYS A 34 7.989 -6.745 -11.192 1.00 0.00 C ATOM 470 SG CYS A 34 6.702 -7.368 -10.064 1.00 0.00 S ATOM 0 H CYS A 34 7.260 -4.676 -9.923 1.00 0.00 H new ATOM 0 HA CYS A 34 8.440 -5.140 -12.551 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.163 -7.486 -11.972 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.922 -6.640 -10.639 1.00 0.00 H new ATOM 0 HG CYS A 34 6.270 -6.394 -9.319 1.00 0.00 H new ATOM 475 N GLY A 35 5.226 -5.524 -11.891 1.00 0.00 N ATOM 476 CA GLY A 35 3.924 -5.631 -12.523 1.00 0.00 C ATOM 477 C GLY A 35 3.404 -7.055 -12.542 1.00 0.00 C ATOM 478 O GLY A 35 3.115 -7.603 -13.606 1.00 0.00 O ATOM 0 H GLY A 35 5.204 -5.453 -10.874 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.214 -4.995 -11.995 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.988 -5.257 -13.545 1.00 0.00 H new ATOM 482 N SER A 36 3.286 -7.656 -11.363 1.00 0.00 N ATOM 483 CA SER A 36 2.803 -9.027 -11.248 1.00 0.00 C ATOM 484 C SER A 36 1.786 -9.152 -10.118 1.00 0.00 C ATOM 485 O SER A 36 1.993 -8.631 -9.020 1.00 0.00 O ATOM 486 CB SER A 36 3.972 -9.983 -11.007 1.00 0.00 C ATOM 487 OG SER A 36 4.497 -10.466 -12.231 1.00 0.00 O ATOM 0 H SER A 36 3.518 -7.215 -10.473 1.00 0.00 H new ATOM 0 HA SER A 36 2.313 -9.293 -12.184 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.756 -9.471 -10.449 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.640 -10.821 -10.394 1.00 0.00 H new ATOM 0 HG SER A 36 5.244 -11.074 -12.049 1.00 0.00 H new ATOM 493 N LEU A 37 0.687 -9.845 -10.392 1.00 0.00 N ATOM 494 CA LEU A 37 -0.363 -10.040 -9.399 1.00 0.00 C ATOM 495 C LEU A 37 0.232 -10.366 -8.033 1.00 0.00 C ATOM 496 O LEU A 37 1.037 -11.289 -7.899 1.00 0.00 O ATOM 497 CB LEU A 37 -1.306 -11.162 -9.838 1.00 0.00 C ATOM 498 CG LEU A 37 -2.684 -11.179 -9.175 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.603 -11.802 -7.791 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.254 -9.770 -9.095 1.00 0.00 C ATOM 0 H LEU A 37 0.500 -10.282 -11.295 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.927 -9.111 -9.316 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.445 -11.091 -10.917 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.819 -12.117 -9.641 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.352 -11.786 -9.785 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.593 -11.805 -7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.238 -12.826 -7.874 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.920 -11.222 -7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.235 -9.801 -8.621 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.586 -9.140 -8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.350 -9.359 -10.100 1.00 0.00 H new ATOM 512 N LEU A 38 -0.169 -9.605 -7.022 1.00 0.00 N ATOM 513 CA LEU A 38 0.324 -9.814 -5.664 1.00 0.00 C ATOM 514 C LEU A 38 -0.402 -10.977 -4.995 1.00 0.00 C ATOM 515 O LEU A 38 -1.596 -10.894 -4.709 1.00 0.00 O ATOM 516 CB LEU A 38 0.145 -8.541 -4.834 1.00 0.00 C ATOM 517 CG LEU A 38 0.838 -7.288 -5.371 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.080 -6.038 -4.949 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.280 -7.227 -4.888 1.00 0.00 C ATOM 0 H LEU A 38 -0.834 -8.837 -7.116 1.00 0.00 H new ATOM 0 HA LEU A 38 1.385 -10.057 -5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.922 -8.334 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.514 -8.733 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 38 0.842 -7.337 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.587 -5.156 -5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.935 -6.078 -5.344 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.044 -5.984 -3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.757 -6.329 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.298 -7.201 -3.798 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.819 -8.107 -5.239 1.00 0.00 H new ATOM 531 N TYR A 39 0.329 -12.058 -4.747 1.00 0.00 N ATOM 532 CA TYR A 39 -0.245 -13.238 -4.111 1.00 0.00 C ATOM 533 C TYR A 39 -0.026 -13.205 -2.602 1.00 0.00 C ATOM 534 O TYR A 39 0.659 -12.325 -2.082 1.00 0.00 O ATOM 535 CB TYR A 39 0.369 -14.510 -4.699 1.00 0.00 C ATOM 536 CG TYR A 39 -0.258 -14.937 -6.007 1.00 0.00 C ATOM 537 CD1 TYR A 39 -0.003 -14.242 -7.183 1.00 0.00 C ATOM 538 CD2 TYR A 39 -1.106 -16.036 -6.066 1.00 0.00 C ATOM 539 CE1 TYR A 39 -0.575 -14.628 -8.379 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.681 -16.431 -7.259 1.00 0.00 C ATOM 541 CZ TYR A 39 -1.413 -15.723 -8.412 1.00 0.00 C ATOM 542 OH TYR A 39 -1.984 -16.113 -9.602 1.00 0.00 O ATOM 0 H TYR A 39 1.319 -12.142 -4.976 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.318 -13.237 -4.304 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.436 -14.351 -4.852 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.268 -15.320 -3.976 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.654 -13.385 -7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.319 -16.591 -5.164 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.367 -14.076 -9.284 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.336 -17.289 -7.288 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.546 -16.902 -9.452 1.00 0.00 H new ATOM 552 N GLY A 40 -0.612 -14.173 -1.904 1.00 0.00 N ATOM 553 CA GLY A 40 -0.470 -14.237 -0.461 1.00 0.00 C ATOM 554 C GLY A 40 -1.698 -13.728 0.267 1.00 0.00 C ATOM 555 O GLY A 40 -2.437 -12.893 -0.256 1.00 0.00 O ATOM 0 H GLY A 40 -1.182 -14.914 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.277 -15.268 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.397 -13.650 -0.158 1.00 0.00 H new ATOM 559 N LEU A 41 -1.918 -14.231 1.476 1.00 0.00 N ATOM 560 CA LEU A 41 -3.067 -13.823 2.277 1.00 0.00 C ATOM 561 C LEU A 41 -2.737 -12.592 3.115 1.00 0.00 C ATOM 562 O LEU A 41 -3.475 -11.606 3.106 1.00 0.00 O ATOM 563 CB LEU A 41 -3.513 -14.969 3.187 1.00 0.00 C ATOM 564 CG LEU A 41 -4.272 -16.109 2.508 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.519 -15.581 1.814 1.00 0.00 C ATOM 566 CD2 LEU A 41 -3.374 -16.832 1.516 1.00 0.00 C ATOM 0 H LEU A 41 -1.316 -14.922 1.924 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.881 -13.570 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.630 -15.385 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.145 -14.557 3.974 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.580 -16.821 3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.047 -16.406 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.172 -15.110 2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.233 -14.848 1.060 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.931 -17.640 1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.035 -16.130 0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.511 -17.244 2.040 1.00 0.00 H new ATOM 578 N ILE A 42 -1.623 -12.655 3.836 1.00 0.00 N ATOM 579 CA ILE A 42 -1.193 -11.544 4.677 1.00 0.00 C ATOM 580 C ILE A 42 0.154 -10.997 4.218 1.00 0.00 C ATOM 581 O ILE A 42 0.961 -11.717 3.629 1.00 0.00 O ATOM 582 CB ILE A 42 -1.088 -11.964 6.155 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.656 -10.776 7.016 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.111 -13.120 6.308 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.862 -10.997 8.498 1.00 0.00 C ATOM 0 H ILE A 42 -1.001 -13.464 3.855 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.950 -10.765 4.583 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.069 -12.296 6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.398 -10.568 6.831 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.214 -9.892 6.708 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.047 -13.406 7.358 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.458 -13.970 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.874 -12.813 5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.534 -10.114 9.047 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.919 -11.175 8.696 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.282 -11.861 8.821 1.00 0.00 H new ATOM 597 N HIS A 43 0.393 -9.719 4.494 1.00 0.00 N ATOM 598 CA HIS A 43 1.645 -9.075 4.112 1.00 0.00 C ATOM 599 C HIS A 43 1.997 -9.389 2.662 1.00 0.00 C ATOM 600 O HIS A 43 3.145 -9.701 2.347 1.00 0.00 O ATOM 601 CB HIS A 43 2.777 -9.527 5.034 1.00 0.00 C ATOM 602 CG HIS A 43 2.455 -9.391 6.491 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.886 -10.290 7.444 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.739 -8.454 7.155 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.448 -9.912 8.632 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.751 -8.800 8.484 1.00 0.00 N ATOM 0 H HIS A 43 -0.264 -9.109 4.981 1.00 0.00 H new ATOM 0 HA HIS A 43 1.516 -7.997 4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.015 -10.569 4.819 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.670 -8.943 4.812 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.250 -7.595 6.721 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.629 -10.425 9.565 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.295 -8.282 9.235 1.00 0.00 H new ATOM 614 N GLN A 44 1.002 -9.307 1.785 1.00 0.00 N ATOM 615 CA GLN A 44 1.208 -9.585 0.368 1.00 0.00 C ATOM 616 C GLN A 44 2.225 -8.620 -0.234 1.00 0.00 C ATOM 617 O GLN A 44 3.229 -9.040 -0.807 1.00 0.00 O ATOM 618 CB GLN A 44 -0.117 -9.486 -0.390 1.00 0.00 C ATOM 619 CG GLN A 44 -1.172 -10.465 0.098 1.00 0.00 C ATOM 620 CD GLN A 44 -1.929 -9.953 1.307 1.00 0.00 C ATOM 621 OE1 GLN A 44 -1.413 -9.957 2.425 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.161 -9.507 1.089 1.00 0.00 N ATOM 0 H GLN A 44 0.046 -9.051 2.030 1.00 0.00 H new ATOM 0 HA GLN A 44 1.597 -10.599 0.275 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.504 -8.471 -0.297 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.067 -9.661 -1.450 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.877 -10.666 -0.709 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.695 -11.413 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.549 -9.522 0.146 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.719 -9.149 1.865 1.00 0.00 H new ATOM 631 N GLY A 45 1.957 -7.325 -0.099 1.00 0.00 N ATOM 632 CA GLY A 45 2.858 -6.321 -0.635 1.00 0.00 C ATOM 633 C GLY A 45 3.058 -5.156 0.314 1.00 0.00 C ATOM 634 O GLY A 45 2.755 -5.256 1.502 1.00 0.00 O ATOM 0 H GLY A 45 1.132 -6.953 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.823 -6.781 -0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.463 -5.951 -1.581 1.00 0.00 H new ATOM 638 N MET A 46 3.570 -4.048 -0.212 1.00 0.00 N ATOM 639 CA MET A 46 3.811 -2.859 0.597 1.00 0.00 C ATOM 640 C MET A 46 3.257 -1.614 -0.088 1.00 0.00 C ATOM 641 O MET A 46 3.283 -1.504 -1.314 1.00 0.00 O ATOM 642 CB MET A 46 5.309 -2.688 0.857 1.00 0.00 C ATOM 643 CG MET A 46 6.007 -3.978 1.257 1.00 0.00 C ATOM 644 SD MET A 46 7.571 -3.686 2.107 1.00 0.00 S ATOM 645 CE MET A 46 6.990 -3.023 3.666 1.00 0.00 C ATOM 0 H MET A 46 3.826 -3.949 -1.194 1.00 0.00 H new ATOM 0 HA MET A 46 3.297 -2.988 1.549 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.783 -2.292 -0.041 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.451 -1.948 1.645 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.349 -4.557 1.904 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.189 -4.580 0.366 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.759 -3.155 4.427 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.771 -1.961 3.551 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.085 -3.549 3.970 1.00 0.00 H new ATOM 655 N LYS A 47 2.754 -0.679 0.711 1.00 0.00 N ATOM 656 CA LYS A 47 2.194 0.559 0.182 1.00 0.00 C ATOM 657 C LYS A 47 2.847 1.774 0.835 1.00 0.00 C ATOM 658 O LYS A 47 3.093 1.786 2.041 1.00 0.00 O ATOM 659 CB LYS A 47 0.681 0.597 0.410 1.00 0.00 C ATOM 660 CG LYS A 47 0.028 1.886 -0.057 1.00 0.00 C ATOM 661 CD LYS A 47 -1.480 1.736 -0.175 1.00 0.00 C ATOM 662 CE LYS A 47 -1.882 1.201 -1.541 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.345 1.335 -1.781 1.00 0.00 N ATOM 0 H LYS A 47 2.723 -0.755 1.728 1.00 0.00 H new ATOM 0 HA LYS A 47 2.395 0.591 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.222 -0.243 -0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.479 0.461 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.261 2.688 0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.442 2.176 -1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.841 1.062 0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.957 2.701 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.336 1.739 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.596 0.152 -1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.578 0.959 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.866 0.801 -1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.614 2.338 -1.732 1.00 0.00 H new ATOM 677 N CYS A 48 3.125 2.794 0.030 1.00 0.00 N ATOM 678 CA CYS A 48 3.748 4.014 0.528 1.00 0.00 C ATOM 679 C CYS A 48 2.734 4.877 1.274 1.00 0.00 C ATOM 680 O CYS A 48 1.527 4.660 1.175 1.00 0.00 O ATOM 681 CB CYS A 48 4.358 4.809 -0.628 1.00 0.00 C ATOM 682 SG CYS A 48 5.483 6.142 -0.102 1.00 0.00 S ATOM 0 H CYS A 48 2.928 2.800 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 48 4.539 3.731 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.902 4.124 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.553 5.241 -1.222 1.00 0.00 H new ATOM 0 HG CYS A 48 6.589 6.070 -0.781 1.00 0.00 H new ATOM 687 N ASP A 49 3.235 5.857 2.019 1.00 0.00 N ATOM 688 CA ASP A 49 2.374 6.754 2.781 1.00 0.00 C ATOM 689 C ASP A 49 2.225 8.097 2.072 1.00 0.00 C ATOM 690 O ASP A 49 1.536 8.995 2.557 1.00 0.00 O ATOM 691 CB ASP A 49 2.937 6.965 4.187 1.00 0.00 C ATOM 692 CG ASP A 49 2.008 7.776 5.068 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.152 7.168 5.744 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.135 9.018 5.081 1.00 0.00 O ATOM 0 H ASP A 49 4.232 6.050 2.111 1.00 0.00 H new ATOM 0 HA ASP A 49 1.389 6.293 2.858 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.119 5.996 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.900 7.471 4.117 1.00 0.00 H new ATOM 699 N THR A 50 2.878 8.228 0.921 1.00 0.00 N ATOM 700 CA THR A 50 2.820 9.461 0.146 1.00 0.00 C ATOM 701 C THR A 50 2.420 9.185 -1.298 1.00 0.00 C ATOM 702 O THR A 50 1.689 9.963 -1.910 1.00 0.00 O ATOM 703 CB THR A 50 4.174 10.196 0.161 1.00 0.00 C ATOM 704 OG1 THR A 50 4.134 11.313 -0.735 1.00 0.00 O ATOM 705 CG2 THR A 50 5.303 9.259 -0.239 1.00 0.00 C ATOM 0 H THR A 50 3.453 7.495 0.505 1.00 0.00 H new ATOM 0 HA THR A 50 2.065 10.094 0.613 1.00 0.00 H new ATOM 0 HB THR A 50 4.360 10.550 1.175 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.997 11.776 -0.719 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.249 9.800 -0.221 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.349 8.425 0.461 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.122 8.879 -1.244 1.00 0.00 H new ATOM 713 N CYS A 51 2.904 8.071 -1.839 1.00 0.00 N ATOM 714 CA CYS A 51 2.597 7.691 -3.212 1.00 0.00 C ATOM 715 C CYS A 51 1.766 6.411 -3.250 1.00 0.00 C ATOM 716 O CYS A 51 1.381 5.940 -4.320 1.00 0.00 O ATOM 717 CB CYS A 51 3.887 7.498 -4.011 1.00 0.00 C ATOM 718 SG CYS A 51 4.811 5.989 -3.577 1.00 0.00 S ATOM 0 H CYS A 51 3.511 7.416 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 51 2.015 8.495 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.643 7.469 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.531 8.363 -3.855 1.00 0.00 H new ATOM 0 HG CYS A 51 5.249 6.084 -2.357 1.00 0.00 H new ATOM 723 N ASP A 52 1.494 5.855 -2.075 1.00 0.00 N ATOM 724 CA ASP A 52 0.708 4.631 -1.972 1.00 0.00 C ATOM 725 C ASP A 52 0.941 3.732 -3.183 1.00 0.00 C ATOM 726 O ASP A 52 -0.003 3.340 -3.867 1.00 0.00 O ATOM 727 CB ASP A 52 -0.780 4.963 -1.847 1.00 0.00 C ATOM 728 CG ASP A 52 -1.039 6.104 -0.882 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.378 6.146 0.176 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.903 6.953 -1.186 1.00 0.00 O ATOM 0 H ASP A 52 1.806 6.232 -1.180 1.00 0.00 H new ATOM 0 HA ASP A 52 1.029 4.097 -1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.175 5.224 -2.829 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.320 4.078 -1.512 1.00 0.00 H new ATOM 735 N MET A 53 2.205 3.412 -3.441 1.00 0.00 N ATOM 736 CA MET A 53 2.562 2.559 -4.569 1.00 0.00 C ATOM 737 C MET A 53 2.590 1.092 -4.154 1.00 0.00 C ATOM 738 O MET A 53 3.270 0.720 -3.199 1.00 0.00 O ATOM 739 CB MET A 53 3.924 2.968 -5.134 1.00 0.00 C ATOM 740 CG MET A 53 4.128 2.558 -6.583 1.00 0.00 C ATOM 741 SD MET A 53 5.623 3.266 -7.301 1.00 0.00 S ATOM 742 CE MET A 53 6.844 2.053 -6.805 1.00 0.00 C ATOM 0 H MET A 53 2.999 3.730 -2.885 1.00 0.00 H new ATOM 0 HA MET A 53 1.804 2.685 -5.342 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.032 4.050 -5.052 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.710 2.522 -4.525 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.179 1.471 -6.645 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.264 2.871 -7.170 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.843 2.434 -7.018 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.750 1.858 -5.737 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.683 1.128 -7.358 1.00 0.00 H new ATOM 752 N ASN A 54 1.846 0.262 -4.879 1.00 0.00 N ATOM 753 CA ASN A 54 1.786 -1.165 -4.585 1.00 0.00 C ATOM 754 C ASN A 54 3.002 -1.889 -5.153 1.00 0.00 C ATOM 755 O ASN A 54 3.194 -1.945 -6.367 1.00 0.00 O ATOM 756 CB ASN A 54 0.503 -1.771 -5.159 1.00 0.00 C ATOM 757 CG ASN A 54 -0.719 -0.923 -4.866 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.962 0.086 -5.529 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.495 -1.328 -3.867 1.00 0.00 N ATOM 0 H ASN A 54 1.277 0.553 -5.674 1.00 0.00 H new ATOM 0 HA ASN A 54 1.786 -1.288 -3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.611 -1.888 -6.237 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.358 -2.768 -4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.331 -0.797 -3.623 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.255 -2.170 -3.344 1.00 0.00 H new ATOM 766 N VAL A 55 3.822 -2.444 -4.265 1.00 0.00 N ATOM 767 CA VAL A 55 5.019 -3.167 -4.677 1.00 0.00 C ATOM 768 C VAL A 55 5.286 -4.356 -3.760 1.00 0.00 C ATOM 769 O VAL A 55 4.881 -4.360 -2.598 1.00 0.00 O ATOM 770 CB VAL A 55 6.255 -2.248 -4.681 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.113 -1.166 -5.740 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.468 -1.635 -3.305 1.00 0.00 C ATOM 0 H VAL A 55 3.679 -2.406 -3.256 1.00 0.00 H new ATOM 0 HA VAL A 55 4.839 -3.527 -5.690 1.00 0.00 H new ATOM 0 HB VAL A 55 7.131 -2.848 -4.925 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.996 -0.527 -5.728 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.014 -1.629 -6.722 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.227 -0.566 -5.531 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.345 -0.989 -3.326 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.592 -1.048 -3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.619 -2.428 -2.573 1.00 0.00 H new ATOM 782 N HIS A 56 5.971 -5.363 -4.292 1.00 0.00 N ATOM 783 CA HIS A 56 6.294 -6.559 -3.521 1.00 0.00 C ATOM 784 C HIS A 56 7.287 -6.237 -2.409 1.00 0.00 C ATOM 785 O HIS A 56 8.014 -5.245 -2.479 1.00 0.00 O ATOM 786 CB HIS A 56 6.868 -7.641 -4.435 1.00 0.00 C ATOM 787 CG HIS A 56 5.905 -8.116 -5.480 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.937 -7.679 -6.787 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.879 -8.996 -5.404 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.972 -8.268 -7.470 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.316 -9.073 -6.654 1.00 0.00 N ATOM 0 H HIS A 56 6.313 -5.375 -5.253 1.00 0.00 H new ATOM 0 HA HIS A 56 5.374 -6.928 -3.067 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.762 -7.254 -4.925 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.180 -8.490 -3.827 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.562 -9.537 -4.524 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.756 -8.117 -8.517 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.520 -9.657 -6.911 1.00 0.00 H new ATOM 799 N LYS A 57 7.312 -7.080 -1.382 1.00 0.00 N ATOM 800 CA LYS A 57 8.216 -6.886 -0.254 1.00 0.00 C ATOM 801 C LYS A 57 9.670 -6.908 -0.713 1.00 0.00 C ATOM 802 O LYS A 57 10.521 -6.229 -0.138 1.00 0.00 O ATOM 803 CB LYS A 57 7.987 -7.970 0.802 1.00 0.00 C ATOM 804 CG LYS A 57 8.364 -7.538 2.208 1.00 0.00 C ATOM 805 CD LYS A 57 8.296 -8.700 3.185 1.00 0.00 C ATOM 806 CE LYS A 57 8.082 -8.217 4.611 1.00 0.00 C ATOM 807 NZ LYS A 57 8.308 -9.303 5.605 1.00 0.00 N ATOM 0 H LYS A 57 6.716 -7.905 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 57 8.006 -5.910 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.937 -8.261 0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.566 -8.854 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.372 -7.123 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.694 -6.744 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.484 -9.369 2.901 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.219 -9.278 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.759 -7.388 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.067 -7.834 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.152 -8.933 6.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.645 -10.084 5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.284 -9.651 5.523 1.00 0.00 H new ATOM 821 N GLN A 58 9.947 -7.689 -1.751 1.00 0.00 N ATOM 822 CA GLN A 58 11.299 -7.798 -2.286 1.00 0.00 C ATOM 823 C GLN A 58 11.519 -6.798 -3.417 1.00 0.00 C ATOM 824 O GLN A 58 12.641 -6.615 -3.889 1.00 0.00 O ATOM 825 CB GLN A 58 11.559 -9.219 -2.789 1.00 0.00 C ATOM 826 CG GLN A 58 11.047 -9.469 -4.198 1.00 0.00 C ATOM 827 CD GLN A 58 12.079 -9.147 -5.261 1.00 0.00 C ATOM 828 OE1 GLN A 58 13.165 -9.727 -5.283 1.00 0.00 O ATOM 829 NE2 GLN A 58 11.746 -8.219 -6.149 1.00 0.00 N ATOM 0 H GLN A 58 9.253 -8.256 -2.239 1.00 0.00 H new ATOM 0 HA GLN A 58 12.000 -7.571 -1.482 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.631 -9.415 -2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.087 -9.928 -2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.748 -10.513 -4.292 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.155 -8.866 -4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.835 -7.764 -6.093 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.401 -7.961 -6.887 1.00 0.00 H new ATOM 838 N CYS A 59 10.440 -6.152 -3.847 1.00 0.00 N ATOM 839 CA CYS A 59 10.514 -5.171 -4.923 1.00 0.00 C ATOM 840 C CYS A 59 10.882 -3.794 -4.378 1.00 0.00 C ATOM 841 O CYS A 59 11.376 -2.936 -5.110 1.00 0.00 O ATOM 842 CB CYS A 59 9.179 -5.097 -5.666 1.00 0.00 C ATOM 843 SG CYS A 59 9.052 -6.238 -7.081 1.00 0.00 S ATOM 0 H CYS A 59 9.504 -6.290 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 59 11.292 -5.488 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.373 -5.313 -4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.029 -4.077 -6.020 1.00 0.00 H new ATOM 0 HG CYS A 59 7.898 -6.836 -7.054 1.00 0.00 H new ATOM 848 N VAL A 60 10.638 -3.589 -3.088 1.00 0.00 N ATOM 849 CA VAL A 60 10.944 -2.317 -2.444 1.00 0.00 C ATOM 850 C VAL A 60 12.448 -2.065 -2.414 1.00 0.00 C ATOM 851 O VAL A 60 12.896 -0.919 -2.462 1.00 0.00 O ATOM 852 CB VAL A 60 10.398 -2.271 -1.004 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.880 -2.358 -1.006 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.004 -3.388 -0.169 1.00 0.00 C ATOM 0 H VAL A 60 10.229 -4.288 -2.468 1.00 0.00 H new ATOM 0 HA VAL A 60 10.459 -1.539 -3.033 1.00 0.00 H new ATOM 0 HB VAL A 60 10.682 -1.319 -0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.512 -2.324 0.020 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.468 -1.519 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.570 -3.293 -1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.607 -3.340 0.845 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.752 -4.351 -0.612 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.088 -3.274 -0.140 1.00 0.00 H new ATOM 864 N ILE A 61 13.221 -3.142 -2.334 1.00 0.00 N ATOM 865 CA ILE A 61 14.675 -3.038 -2.299 1.00 0.00 C ATOM 866 C ILE A 61 15.222 -2.534 -3.631 1.00 0.00 C ATOM 867 O ILE A 61 16.327 -1.998 -3.696 1.00 0.00 O ATOM 868 CB ILE A 61 15.329 -4.392 -1.968 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.839 -4.223 -1.787 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.031 -5.406 -3.062 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.503 -5.404 -1.114 1.00 0.00 C ATOM 0 H ILE A 61 12.865 -4.097 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 61 14.921 -2.324 -1.513 1.00 0.00 H new ATOM 0 HB ILE A 61 14.909 -4.763 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.298 -4.066 -2.763 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.028 -3.326 -1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.500 -6.358 -2.813 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.953 -5.544 -3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.426 -5.044 -4.011 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.572 -5.215 -1.019 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.071 -5.549 -0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.345 -6.300 -1.714 1.00 0.00 H new ATOM 883 N ASN A 62 14.438 -2.709 -4.690 1.00 0.00 N ATOM 884 CA ASN A 62 14.844 -2.271 -6.021 1.00 0.00 C ATOM 885 C ASN A 62 14.314 -0.871 -6.318 1.00 0.00 C ATOM 886 O ASN A 62 14.957 -0.087 -7.016 1.00 0.00 O ATOM 887 CB ASN A 62 14.340 -3.254 -7.079 1.00 0.00 C ATOM 888 CG ASN A 62 15.146 -4.538 -7.105 1.00 0.00 C ATOM 889 OD1 ASN A 62 14.719 -5.521 -6.320 1.00 0.00 O flip ATOM 890 ND2 ASN A 62 16.140 -4.646 -7.823 1.00 0.00 N flip ATOM 0 H ASN A 62 13.519 -3.150 -4.653 1.00 0.00 H new ATOM 0 HA ASN A 62 15.933 -2.242 -6.051 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.294 -3.489 -6.884 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.383 -2.781 -8.060 1.00 0.00 H new ATOM 0 HD21 ASN A 62 16.432 -3.865 -8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 62 16.671 -5.517 -7.831 1.00 0.00 H new ATOM 897 N VAL A 63 13.137 -0.564 -5.782 1.00 0.00 N ATOM 898 CA VAL A 63 12.521 0.741 -5.987 1.00 0.00 C ATOM 899 C VAL A 63 13.381 1.854 -5.399 1.00 0.00 C ATOM 900 O VAL A 63 13.841 1.781 -4.259 1.00 0.00 O ATOM 901 CB VAL A 63 11.117 0.805 -5.356 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.698 2.250 -5.130 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.107 0.079 -6.231 1.00 0.00 C ATOM 0 H VAL A 63 12.591 -1.202 -5.202 1.00 0.00 H new ATOM 0 HA VAL A 63 12.434 0.883 -7.064 1.00 0.00 H new ATOM 0 HB VAL A 63 11.150 0.306 -4.387 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.704 2.275 -4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.409 2.734 -4.460 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.681 2.777 -6.084 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.121 0.134 -5.770 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.075 0.547 -7.215 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.401 -0.965 -6.336 1.00 0.00 H new ATOM 913 N PRO A 64 13.606 2.911 -6.193 1.00 0.00 N ATOM 914 CA PRO A 64 14.412 4.061 -5.772 1.00 0.00 C ATOM 915 C PRO A 64 13.720 4.892 -4.698 1.00 0.00 C ATOM 916 O PRO A 64 12.491 4.945 -4.636 1.00 0.00 O ATOM 917 CB PRO A 64 14.569 4.874 -7.060 1.00 0.00 C ATOM 918 CG PRO A 64 13.388 4.503 -7.889 1.00 0.00 C ATOM 919 CD PRO A 64 13.090 3.065 -7.564 1.00 0.00 C ATOM 0 HA PRO A 64 15.359 3.755 -5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.587 5.944 -6.853 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.502 4.632 -7.569 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.534 5.140 -7.659 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.602 4.627 -8.951 1.00 0.00 H new ATOM 0 HD2 PRO A 64 12.022 2.854 -7.617 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.584 2.385 -8.258 1.00 0.00 H new ATOM 927 N SER A 65 14.515 5.539 -3.853 1.00 0.00 N ATOM 928 CA SER A 65 13.978 6.366 -2.778 1.00 0.00 C ATOM 929 C SER A 65 13.671 7.774 -3.277 1.00 0.00 C ATOM 930 O SER A 65 13.594 8.721 -2.493 1.00 0.00 O ATOM 931 CB SER A 65 14.967 6.430 -1.612 1.00 0.00 C ATOM 932 OG SER A 65 14.786 5.337 -0.729 1.00 0.00 O ATOM 0 H SER A 65 15.534 5.507 -3.891 1.00 0.00 H new ATOM 0 HA SER A 65 13.049 5.911 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.987 6.426 -1.996 1.00 0.00 H new ATOM 0 HB3 SER A 65 14.834 7.366 -1.069 1.00 0.00 H new ATOM 0 HG SER A 65 15.618 5.171 -0.239 1.00 0.00 H new ATOM 938 N LEU A 66 13.497 7.905 -4.588 1.00 0.00 N ATOM 939 CA LEU A 66 13.198 9.198 -5.194 1.00 0.00 C ATOM 940 C LEU A 66 11.695 9.456 -5.212 1.00 0.00 C ATOM 941 O LEU A 66 11.186 10.167 -6.080 1.00 0.00 O ATOM 942 CB LEU A 66 13.754 9.257 -6.618 1.00 0.00 C ATOM 943 CG LEU A 66 15.259 9.497 -6.741 1.00 0.00 C ATOM 944 CD1 LEU A 66 15.582 10.971 -6.553 1.00 0.00 C ATOM 945 CD2 LEU A 66 16.019 8.650 -5.730 1.00 0.00 C ATOM 0 H LEU A 66 13.558 7.132 -5.251 1.00 0.00 H new ATOM 0 HA LEU A 66 13.674 9.972 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.514 8.320 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.235 10.049 -7.157 1.00 0.00 H new ATOM 0 HG LEU A 66 15.573 9.202 -7.742 1.00 0.00 H new ATOM 0 HD11 LEU A 66 16.658 11.122 -6.644 1.00 0.00 H new ATOM 0 HD12 LEU A 66 15.068 11.556 -7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 66 15.253 11.292 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 66 17.089 8.834 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.700 8.914 -4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.813 7.595 -5.911 1.00 0.00 H new ATOM 957 N CYS A 67 10.988 8.877 -4.247 1.00 0.00 N ATOM 958 CA CYS A 67 9.543 9.045 -4.151 1.00 0.00 C ATOM 959 C CYS A 67 9.142 10.487 -4.444 1.00 0.00 C ATOM 960 O CYS A 67 9.971 11.396 -4.394 1.00 0.00 O ATOM 961 CB CYS A 67 9.054 8.641 -2.758 1.00 0.00 C ATOM 962 SG CYS A 67 7.241 8.645 -2.577 1.00 0.00 S ATOM 0 H CYS A 67 11.393 8.287 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 67 9.077 8.399 -4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.429 7.644 -2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.484 9.321 -2.022 1.00 0.00 H new ATOM 0 HG CYS A 67 6.757 7.527 -3.030 1.00 0.00 H new