USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=22 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 151:sc= -0.496 USER MOD Set 1.2: A 34 CYS SG : rot -47:sc= 0.0326 USER MOD Set 1.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -9.87! C(o=-11!,f=-13!) USER MOD Set 1.5: A 59 CYS SG : rot 136:sc= -0.526 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -1.71 K(o=-7.3,f=-10) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= -0.52 USER MOD Set 2.3: A 51 CYS SG : rot -61:sc= -1.34! USER MOD Set 2.4: A 67 CYS SG : rot 121:sc= -3.76! USER MOD Single : A 16 SER OG : rot -27:sc= 0.0701 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0614) USER MOD Single : A 23 HIS :FLIP no HD1:sc= 0.0489 F(o=-1.8!,f=0.049) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 151:sc= 0.223 USER MOD Single : A 33 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.016) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.174 F(o=-0.84,f=-0.17) USER MOD Single : A 46 MET CE :methyl 163:sc= -1.22 (180deg=-1.51) USER MOD Single : A 47 LYS NZ :NH3+ -156:sc= -0.0779 (180deg=-0.515) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -167:sc= -0.149 (180deg=-0.323) USER MOD Single : A 54 ASN : amide:sc= -0.211 K(o=-0.21,f=-5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.231 F(o=-1.6,f=-0.23) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.358 11.650 0.893 1.00 0.00 N ATOM 176 CA SER A 16 13.083 10.987 -0.376 1.00 0.00 C ATOM 177 C SER A 16 12.751 9.514 -0.159 1.00 0.00 C ATOM 178 O SER A 16 11.960 8.927 -0.898 1.00 0.00 O ATOM 179 CB SER A 16 14.283 11.118 -1.316 1.00 0.00 C ATOM 180 OG SER A 16 15.450 10.568 -0.732 1.00 0.00 O ATOM 0 HA SER A 16 12.220 11.473 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.069 10.610 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.451 12.169 -1.552 1.00 0.00 H new ATOM 0 HG SER A 16 15.383 10.620 0.244 1.00 0.00 H new ATOM 186 N LYS A 17 13.362 8.921 0.861 1.00 0.00 N ATOM 187 CA LYS A 17 13.133 7.516 1.179 1.00 0.00 C ATOM 188 C LYS A 17 11.649 7.175 1.099 1.00 0.00 C ATOM 189 O LYS A 17 10.792 8.027 1.340 1.00 0.00 O ATOM 190 CB LYS A 17 13.667 7.195 2.577 1.00 0.00 C ATOM 191 CG LYS A 17 15.181 7.102 2.643 1.00 0.00 C ATOM 192 CD LYS A 17 15.683 5.774 2.103 1.00 0.00 C ATOM 193 CE LYS A 17 17.197 5.664 2.210 1.00 0.00 C ATOM 194 NZ LYS A 17 17.697 4.363 1.687 1.00 0.00 N ATOM 0 H LYS A 17 14.020 9.392 1.482 1.00 0.00 H new ATOM 0 HA LYS A 17 13.666 6.911 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.328 7.964 3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.238 6.251 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.622 7.918 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.509 7.223 3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.218 4.957 2.655 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.382 5.667 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.660 6.480 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.496 5.776 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.732 4.327 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.275 3.584 2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.434 4.267 0.685 1.00 0.00 H new ATOM 208 N HIS A 18 11.350 5.925 0.761 1.00 0.00 N ATOM 209 CA HIS A 18 9.968 5.471 0.652 1.00 0.00 C ATOM 210 C HIS A 18 9.430 5.038 2.012 1.00 0.00 C ATOM 211 O HIS A 18 10.126 4.381 2.786 1.00 0.00 O ATOM 212 CB HIS A 18 9.866 4.314 -0.343 1.00 0.00 C ATOM 213 CG HIS A 18 9.692 4.758 -1.762 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.488 5.199 -2.271 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.578 4.828 -2.783 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.642 5.520 -3.543 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.901 5.305 -3.878 1.00 0.00 N ATOM 0 H HIS A 18 12.046 5.208 0.558 1.00 0.00 H new ATOM 0 HA HIS A 18 9.365 6.304 0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.765 3.703 -0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.025 3.679 -0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.623 4.559 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.869 5.895 -4.198 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.305 5.467 -4.800 1.00 0.00 H new ATOM 225 N LYS A 19 8.187 5.411 2.296 1.00 0.00 N ATOM 226 CA LYS A 19 7.553 5.061 3.562 1.00 0.00 C ATOM 227 C LYS A 19 6.667 3.829 3.406 1.00 0.00 C ATOM 228 O LYS A 19 5.583 3.755 3.983 1.00 0.00 O ATOM 229 CB LYS A 19 6.723 6.237 4.083 1.00 0.00 C ATOM 230 CG LYS A 19 7.555 7.454 4.447 1.00 0.00 C ATOM 231 CD LYS A 19 6.680 8.669 4.710 1.00 0.00 C ATOM 232 CE LYS A 19 7.514 9.895 5.045 1.00 0.00 C ATOM 233 NZ LYS A 19 6.714 10.935 5.750 1.00 0.00 N ATOM 0 H LYS A 19 7.598 5.956 1.666 1.00 0.00 H new ATOM 0 HA LYS A 19 8.339 4.832 4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.993 6.520 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.162 5.915 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.152 7.236 5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.252 7.674 3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.067 8.874 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.998 8.456 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.358 9.601 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.927 10.315 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.319 11.754 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.923 11.235 5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.340 10.543 6.638 1.00 0.00 H new ATOM 247 N PHE A 20 7.137 2.864 2.622 1.00 0.00 N ATOM 248 CA PHE A 20 6.387 1.635 2.390 1.00 0.00 C ATOM 249 C PHE A 20 6.077 0.931 3.707 1.00 0.00 C ATOM 250 O PHE A 20 6.943 0.793 4.571 1.00 0.00 O ATOM 251 CB PHE A 20 7.174 0.699 1.471 1.00 0.00 C ATOM 252 CG PHE A 20 7.358 1.238 0.081 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.277 1.725 -0.636 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.612 1.257 -0.508 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.444 2.223 -1.915 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.784 1.753 -1.787 1.00 0.00 C ATOM 257 CZ PHE A 20 7.699 2.236 -2.491 1.00 0.00 C ATOM 0 H PHE A 20 8.033 2.909 2.137 1.00 0.00 H new ATOM 0 HA PHE A 20 5.445 1.898 1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.153 0.510 1.911 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.659 -0.260 1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.293 1.716 -0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.464 0.880 0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.594 2.601 -2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.767 1.763 -2.235 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.832 2.623 -3.490 1.00 0.00 H new ATOM 267 N LYS A 21 4.833 0.486 3.855 1.00 0.00 N ATOM 268 CA LYS A 21 4.406 -0.205 5.065 1.00 0.00 C ATOM 269 C LYS A 21 3.702 -1.515 4.724 1.00 0.00 C ATOM 270 O LYS A 21 2.740 -1.531 3.955 1.00 0.00 O ATOM 271 CB LYS A 21 3.474 0.689 5.886 1.00 0.00 C ATOM 272 CG LYS A 21 4.204 1.603 6.854 1.00 0.00 C ATOM 273 CD LYS A 21 4.632 0.859 8.108 1.00 0.00 C ATOM 274 CE LYS A 21 3.454 0.611 9.038 1.00 0.00 C ATOM 275 NZ LYS A 21 3.031 1.854 9.741 1.00 0.00 N ATOM 0 H LYS A 21 4.103 0.592 3.151 1.00 0.00 H new ATOM 0 HA LYS A 21 5.293 -0.433 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.876 1.297 5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.781 0.060 6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.081 2.027 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.557 2.436 7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.085 -0.093 7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.395 1.435 8.631 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.616 0.215 8.465 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.725 -0.148 9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.345 1.616 10.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.862 2.310 10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.591 2.505 9.060 1.00 0.00 H new ATOM 289 N ILE A 22 4.185 -2.609 5.302 1.00 0.00 N ATOM 290 CA ILE A 22 3.599 -3.922 5.061 1.00 0.00 C ATOM 291 C ILE A 22 2.133 -3.955 5.477 1.00 0.00 C ATOM 292 O ILE A 22 1.806 -3.788 6.653 1.00 0.00 O ATOM 293 CB ILE A 22 4.361 -5.026 5.818 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.824 -6.405 5.429 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.250 -4.812 7.320 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.224 -6.839 4.036 1.00 0.00 C ATOM 0 H ILE A 22 4.980 -2.613 5.940 1.00 0.00 H new ATOM 0 HA ILE A 22 3.674 -4.109 3.990 1.00 0.00 H new ATOM 0 HB ILE A 22 5.414 -4.976 5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.183 -7.142 6.147 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.736 -6.395 5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.794 -5.600 7.841 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.676 -3.843 7.582 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.201 -4.839 7.615 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.808 -7.825 3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.841 -6.124 3.308 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.311 -6.882 3.966 1.00 0.00 H new ATOM 308 N HIS A 23 1.252 -4.172 4.506 1.00 0.00 N ATOM 309 CA HIS A 23 -0.181 -4.230 4.772 1.00 0.00 C ATOM 310 C HIS A 23 -0.861 -5.251 3.865 1.00 0.00 C ATOM 311 O HIS A 23 -0.300 -5.670 2.853 1.00 0.00 O ATOM 312 CB HIS A 23 -0.814 -2.852 4.573 1.00 0.00 C ATOM 313 CG HIS A 23 -2.170 -2.721 5.193 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.737 -3.381 6.230 1.00 0.00 N flip ATOM 315 CD2 HIS A 23 -3.118 -1.823 4.748 1.00 0.00 C flip ATOM 316 CE1 HIS A 23 -4.004 -2.875 6.391 1.00 0.00 C flip ATOM 317 NE2 HIS A 23 -4.209 -1.936 5.485 1.00 0.00 N flip ATOM 0 H HIS A 23 1.505 -4.311 3.528 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.321 -4.540 5.808 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.155 -2.094 4.997 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.890 -2.647 3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.989 -1.135 3.926 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.717 -3.193 7.137 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.064 -1.391 5.373 1.00 0.00 H new ATOM 325 N THR A 24 -2.075 -5.649 4.236 1.00 0.00 N ATOM 326 CA THR A 24 -2.831 -6.622 3.458 1.00 0.00 C ATOM 327 C THR A 24 -3.792 -5.931 2.498 1.00 0.00 C ATOM 328 O THR A 24 -4.149 -4.769 2.691 1.00 0.00 O ATOM 329 CB THR A 24 -3.629 -7.572 4.370 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.576 -6.828 5.144 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.700 -8.339 5.299 1.00 0.00 C ATOM 0 H THR A 24 -2.555 -5.312 5.071 1.00 0.00 H new ATOM 0 HA THR A 24 -2.106 -7.202 2.887 1.00 0.00 H new ATOM 0 HB THR A 24 -4.157 -8.286 3.738 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.080 -7.440 5.720 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.287 -9.003 5.933 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.999 -8.928 4.708 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.148 -7.636 5.923 1.00 0.00 H new ATOM 339 N TYR A 25 -4.208 -6.653 1.463 1.00 0.00 N ATOM 340 CA TYR A 25 -5.127 -6.108 0.471 1.00 0.00 C ATOM 341 C TYR A 25 -6.393 -6.955 0.379 1.00 0.00 C ATOM 342 O TYR A 25 -6.390 -8.136 0.722 1.00 0.00 O ATOM 343 CB TYR A 25 -4.448 -6.035 -0.898 1.00 0.00 C ATOM 344 CG TYR A 25 -3.126 -5.302 -0.879 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.058 -5.775 -0.125 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.944 -4.138 -1.615 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.848 -5.108 -0.104 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.737 -3.466 -1.601 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.692 -3.955 -0.845 1.00 0.00 C ATOM 350 OH TYR A 25 0.511 -3.288 -0.827 1.00 0.00 O ATOM 0 H TYR A 25 -3.923 -7.617 1.289 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.406 -5.102 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.287 -7.047 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.118 -5.540 -1.601 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.176 -6.679 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.760 -3.752 -2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.029 -5.487 0.489 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.612 -2.562 -2.179 1.00 0.00 H new ATOM 0 HH TYR A 25 0.455 -2.497 -1.402 1.00 0.00 H new ATOM 360 N GLY A 26 -7.475 -6.340 -0.089 1.00 0.00 N ATOM 361 CA GLY A 26 -8.734 -7.050 -0.219 1.00 0.00 C ATOM 362 C GLY A 26 -9.048 -7.414 -1.656 1.00 0.00 C ATOM 363 O GLY A 26 -9.883 -8.280 -1.916 1.00 0.00 O ATOM 0 H GLY A 26 -7.502 -5.363 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.700 -7.958 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.539 -6.433 0.180 1.00 0.00 H new ATOM 367 N SER A 27 -8.378 -6.751 -2.593 1.00 0.00 N ATOM 368 CA SER A 27 -8.595 -7.005 -4.013 1.00 0.00 C ATOM 369 C SER A 27 -7.291 -7.405 -4.697 1.00 0.00 C ATOM 370 O SER A 27 -6.195 -7.158 -4.195 1.00 0.00 O ATOM 371 CB SER A 27 -9.181 -5.765 -4.691 1.00 0.00 C ATOM 372 OG SER A 27 -8.701 -4.578 -4.085 1.00 0.00 O ATOM 0 H SER A 27 -7.680 -6.034 -2.395 1.00 0.00 H new ATOM 0 HA SER A 27 -9.302 -7.829 -4.107 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.920 -5.768 -5.749 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.269 -5.794 -4.631 1.00 0.00 H new ATOM 0 HG SER A 27 -9.089 -3.800 -4.537 1.00 0.00 H new ATOM 378 N PRO A 28 -7.412 -8.040 -5.873 1.00 0.00 N ATOM 379 CA PRO A 28 -6.255 -8.488 -6.653 1.00 0.00 C ATOM 380 C PRO A 28 -5.472 -7.324 -7.251 1.00 0.00 C ATOM 381 O PRO A 28 -5.765 -6.867 -8.357 1.00 0.00 O ATOM 382 CB PRO A 28 -6.882 -9.336 -7.763 1.00 0.00 C ATOM 383 CG PRO A 28 -8.267 -8.807 -7.907 1.00 0.00 C ATOM 384 CD PRO A 28 -8.688 -8.368 -6.531 1.00 0.00 C ATOM 0 HA PRO A 28 -5.535 -9.029 -6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.324 -9.244 -8.695 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.888 -10.393 -7.498 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.295 -7.973 -8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.939 -9.573 -8.295 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.353 -7.506 -6.570 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.221 -9.158 -6.003 1.00 0.00 H new ATOM 392 N THR A 29 -4.475 -6.846 -6.513 1.00 0.00 N ATOM 393 CA THR A 29 -3.651 -5.734 -6.970 1.00 0.00 C ATOM 394 C THR A 29 -2.373 -6.234 -7.635 1.00 0.00 C ATOM 395 O THR A 29 -1.917 -7.347 -7.369 1.00 0.00 O ATOM 396 CB THR A 29 -3.277 -4.797 -5.806 1.00 0.00 C ATOM 397 OG1 THR A 29 -4.236 -4.920 -4.750 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.213 -3.351 -6.274 1.00 0.00 C ATOM 0 H THR A 29 -4.219 -7.212 -5.596 1.00 0.00 H new ATOM 0 HA THR A 29 -4.243 -5.179 -7.698 1.00 0.00 H new ATOM 0 HB THR A 29 -2.293 -5.087 -5.438 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.806 -4.720 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.947 -2.708 -5.435 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.461 -3.255 -7.057 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.185 -3.052 -6.666 1.00 0.00 H new ATOM 406 N PHE A 30 -1.799 -5.405 -8.501 1.00 0.00 N ATOM 407 CA PHE A 30 -0.574 -5.763 -9.205 1.00 0.00 C ATOM 408 C PHE A 30 0.567 -4.825 -8.822 1.00 0.00 C ATOM 409 O PHE A 30 0.385 -3.611 -8.736 1.00 0.00 O ATOM 410 CB PHE A 30 -0.798 -5.721 -10.718 1.00 0.00 C ATOM 411 CG PHE A 30 -1.824 -6.707 -11.199 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.174 -6.399 -11.155 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.438 -7.941 -11.696 1.00 0.00 C ATOM 414 CE1 PHE A 30 -4.120 -7.305 -11.597 1.00 0.00 C ATOM 415 CE2 PHE A 30 -2.379 -8.851 -12.140 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.722 -8.532 -12.091 1.00 0.00 C ATOM 0 H PHE A 30 -2.163 -4.481 -8.732 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.301 -6.777 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.109 -4.716 -11.004 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.148 -5.917 -11.223 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.491 -5.441 -10.771 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.389 -8.195 -11.737 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.170 -7.054 -11.556 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.065 -9.810 -12.525 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.459 -9.241 -12.438 1.00 0.00 H new ATOM 426 N CYS A 31 1.744 -5.398 -8.593 1.00 0.00 N ATOM 427 CA CYS A 31 2.916 -4.615 -8.218 1.00 0.00 C ATOM 428 C CYS A 31 3.080 -3.408 -9.137 1.00 0.00 C ATOM 429 O CYS A 31 2.539 -3.378 -10.242 1.00 0.00 O ATOM 430 CB CYS A 31 4.174 -5.485 -8.271 1.00 0.00 C ATOM 431 SG CYS A 31 5.667 -4.673 -7.615 1.00 0.00 S ATOM 0 H CYS A 31 1.912 -6.402 -8.661 1.00 0.00 H new ATOM 0 HA CYS A 31 2.772 -4.257 -7.199 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.994 -6.400 -7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.357 -5.778 -9.305 1.00 0.00 H new ATOM 0 HG CYS A 31 6.471 -5.571 -7.128 1.00 0.00 H new ATOM 436 N ASP A 32 3.830 -2.416 -8.672 1.00 0.00 N ATOM 437 CA ASP A 32 4.068 -1.206 -9.451 1.00 0.00 C ATOM 438 C ASP A 32 5.445 -1.243 -10.106 1.00 0.00 C ATOM 439 O ASP A 32 5.655 -0.655 -11.167 1.00 0.00 O ATOM 440 CB ASP A 32 3.946 0.032 -8.561 1.00 0.00 C ATOM 441 CG ASP A 32 3.501 1.258 -9.334 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.419 1.208 -9.954 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.235 2.269 -9.318 1.00 0.00 O ATOM 0 H ASP A 32 4.284 -2.425 -7.759 1.00 0.00 H new ATOM 0 HA ASP A 32 3.313 -1.155 -10.236 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.233 -0.168 -7.761 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.908 0.233 -8.089 1.00 0.00 H new ATOM 448 N HIS A 33 6.380 -1.938 -9.467 1.00 0.00 N ATOM 449 CA HIS A 33 7.738 -2.052 -9.987 1.00 0.00 C ATOM 450 C HIS A 33 7.801 -3.068 -11.123 1.00 0.00 C ATOM 451 O HIS A 33 7.969 -2.704 -12.288 1.00 0.00 O ATOM 452 CB HIS A 33 8.702 -2.456 -8.872 1.00 0.00 C ATOM 453 CG HIS A 33 10.114 -2.641 -9.338 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.089 -1.678 -9.186 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.713 -3.687 -9.954 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.226 -2.122 -9.690 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.025 -3.340 -10.162 1.00 0.00 N ATOM 0 H HIS A 33 6.222 -2.431 -8.588 1.00 0.00 H new ATOM 0 HA HIS A 33 8.034 -1.078 -10.377 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.682 -1.694 -8.092 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.353 -3.384 -8.420 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.246 -4.621 -10.230 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.161 -1.582 -9.713 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.730 -3.927 -10.608 1.00 0.00 H new ATOM 465 N CYS A 34 7.666 -4.344 -10.777 1.00 0.00 N ATOM 466 CA CYS A 34 7.709 -5.414 -11.767 1.00 0.00 C ATOM 467 C CYS A 34 6.370 -5.542 -12.488 1.00 0.00 C ATOM 468 O CYS A 34 6.322 -5.829 -13.683 1.00 0.00 O ATOM 469 CB CYS A 34 8.070 -6.742 -11.098 1.00 0.00 C ATOM 470 SG CYS A 34 6.835 -7.327 -9.894 1.00 0.00 S ATOM 0 H CYS A 34 7.526 -4.662 -9.818 1.00 0.00 H new ATOM 0 HA CYS A 34 8.475 -5.165 -12.502 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.199 -7.502 -11.869 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.030 -6.634 -10.594 1.00 0.00 H new ATOM 0 HG CYS A 34 6.506 -6.351 -9.101 1.00 0.00 H new ATOM 475 N GLY A 35 5.285 -5.327 -11.751 1.00 0.00 N ATOM 476 CA GLY A 35 3.960 -5.423 -12.336 1.00 0.00 C ATOM 477 C GLY A 35 3.460 -6.852 -12.408 1.00 0.00 C ATOM 478 O GLY A 35 3.248 -7.388 -13.496 1.00 0.00 O ATOM 0 H GLY A 35 5.299 -5.088 -10.759 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.263 -4.827 -11.748 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.977 -4.996 -13.339 1.00 0.00 H new ATOM 482 N SER A 36 3.273 -7.472 -11.248 1.00 0.00 N ATOM 483 CA SER A 36 2.801 -8.850 -11.184 1.00 0.00 C ATOM 484 C SER A 36 1.797 -9.029 -10.049 1.00 0.00 C ATOM 485 O SER A 36 1.982 -8.500 -8.952 1.00 0.00 O ATOM 486 CB SER A 36 3.979 -9.807 -10.994 1.00 0.00 C ATOM 487 OG SER A 36 4.849 -9.774 -12.112 1.00 0.00 O ATOM 0 H SER A 36 3.441 -7.042 -10.339 1.00 0.00 H new ATOM 0 HA SER A 36 2.303 -9.081 -12.126 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.529 -9.537 -10.093 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.608 -10.821 -10.848 1.00 0.00 H new ATOM 0 HG SER A 36 5.594 -10.393 -11.965 1.00 0.00 H new ATOM 493 N LEU A 37 0.734 -9.778 -10.321 1.00 0.00 N ATOM 494 CA LEU A 37 -0.301 -10.028 -9.323 1.00 0.00 C ATOM 495 C LEU A 37 0.310 -10.193 -7.935 1.00 0.00 C ATOM 496 O LEU A 37 1.316 -10.883 -7.765 1.00 0.00 O ATOM 497 CB LEU A 37 -1.102 -11.277 -9.692 1.00 0.00 C ATOM 498 CG LEU A 37 -2.551 -11.314 -9.205 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.618 -11.055 -7.708 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.394 -10.298 -9.963 1.00 0.00 C ATOM 0 H LEU A 37 0.566 -10.223 -11.223 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.970 -9.168 -9.306 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.102 -11.376 -10.777 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.583 -12.148 -9.292 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.954 -12.308 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.657 -11.085 -7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.048 -11.820 -7.181 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.197 -10.074 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.422 -10.338 -9.604 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.992 -9.298 -9.801 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.373 -10.530 -11.028 1.00 0.00 H new ATOM 512 N LEU A 38 -0.306 -9.557 -6.944 1.00 0.00 N ATOM 513 CA LEU A 38 0.175 -9.635 -5.569 1.00 0.00 C ATOM 514 C LEU A 38 -0.683 -10.590 -4.745 1.00 0.00 C ATOM 515 O LEU A 38 -1.761 -10.224 -4.277 1.00 0.00 O ATOM 516 CB LEU A 38 0.173 -8.246 -4.928 1.00 0.00 C ATOM 517 CG LEU A 38 1.093 -7.208 -5.571 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.592 -5.801 -5.285 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.521 -7.380 -5.075 1.00 0.00 C ATOM 0 H LEU A 38 -1.139 -8.982 -7.067 1.00 0.00 H new ATOM 0 HA LEU A 38 1.195 -10.018 -5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.846 -7.860 -4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.454 -8.351 -3.880 1.00 0.00 H new ATOM 0 HG LEU A 38 1.085 -7.362 -6.650 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.259 -5.076 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.413 -5.683 -5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.570 -5.635 -4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.161 -6.633 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.548 -7.254 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.878 -8.377 -5.333 1.00 0.00 H new ATOM 531 N TYR A 39 -0.196 -11.813 -4.571 1.00 0.00 N ATOM 532 CA TYR A 39 -0.918 -12.821 -3.803 1.00 0.00 C ATOM 533 C TYR A 39 -0.399 -12.889 -2.370 1.00 0.00 C ATOM 534 O TYR A 39 0.597 -12.255 -2.027 1.00 0.00 O ATOM 535 CB TYR A 39 -0.788 -14.191 -4.471 1.00 0.00 C ATOM 536 CG TYR A 39 0.597 -14.473 -5.009 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.997 -13.981 -6.245 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.505 -15.232 -4.282 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.260 -14.237 -6.742 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.772 -15.491 -4.769 1.00 0.00 C ATOM 541 CZ TYR A 39 3.144 -14.992 -5.999 1.00 0.00 C ATOM 542 OH TYR A 39 4.404 -15.249 -6.489 1.00 0.00 O ATOM 0 H TYR A 39 0.696 -12.131 -4.951 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.970 -12.536 -3.776 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.053 -14.964 -3.750 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.507 -14.257 -5.288 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.308 -13.388 -6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.216 -15.627 -3.319 1.00 0.00 H new ATOM 0 HE1 TYR A 39 2.554 -13.849 -7.706 1.00 0.00 H new ATOM 0 HE2 TYR A 39 3.467 -16.081 -4.189 1.00 0.00 H new ATOM 0 HH TYR A 39 4.901 -15.793 -5.843 1.00 0.00 H new ATOM 552 N GLY A 40 -1.085 -13.666 -1.536 1.00 0.00 N ATOM 553 CA GLY A 40 -0.679 -13.805 -0.150 1.00 0.00 C ATOM 554 C GLY A 40 -1.823 -13.562 0.816 1.00 0.00 C ATOM 555 O GLY A 40 -2.767 -12.836 0.502 1.00 0.00 O ATOM 0 H GLY A 40 -1.914 -14.201 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.279 -14.806 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.127 -13.102 0.062 1.00 0.00 H new ATOM 559 N LEU A 41 -1.740 -14.171 1.993 1.00 0.00 N ATOM 560 CA LEU A 41 -2.777 -14.019 3.008 1.00 0.00 C ATOM 561 C LEU A 41 -2.452 -12.864 3.950 1.00 0.00 C ATOM 562 O LEU A 41 -3.290 -11.997 4.196 1.00 0.00 O ATOM 563 CB LEU A 41 -2.930 -15.315 3.806 1.00 0.00 C ATOM 564 CG LEU A 41 -4.289 -15.535 4.473 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.684 -14.318 5.295 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.352 -15.844 3.429 1.00 0.00 C ATOM 0 H LEU A 41 -0.966 -14.775 2.269 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.717 -13.797 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.735 -16.154 3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.161 -15.336 4.578 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.208 -16.390 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.653 -14.493 5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.936 -14.142 6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.747 -13.445 4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.312 -15.998 3.922 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.431 -15.010 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.075 -16.747 2.884 1.00 0.00 H new ATOM 578 N ILE A 42 -1.230 -12.858 4.471 1.00 0.00 N ATOM 579 CA ILE A 42 -0.794 -11.808 5.383 1.00 0.00 C ATOM 580 C ILE A 42 0.530 -11.201 4.929 1.00 0.00 C ATOM 581 O ILE A 42 1.492 -11.919 4.654 1.00 0.00 O ATOM 582 CB ILE A 42 -0.637 -12.339 6.820 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.280 -11.196 7.773 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.425 -13.427 6.869 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.465 -11.547 9.233 1.00 0.00 C ATOM 0 H ILE A 42 -0.524 -13.568 4.277 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.567 -11.039 5.372 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.586 -12.770 7.138 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.757 -10.905 7.606 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.897 -10.329 7.535 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.525 -13.792 7.891 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.133 -14.250 6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.379 -13.019 6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.193 -10.691 9.850 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.507 -11.809 9.415 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.172 -12.394 9.487 1.00 0.00 H new ATOM 597 N HIS A 43 0.572 -9.875 4.855 1.00 0.00 N ATOM 598 CA HIS A 43 1.779 -9.170 4.437 1.00 0.00 C ATOM 599 C HIS A 43 2.107 -9.472 2.978 1.00 0.00 C ATOM 600 O HIS A 43 3.256 -9.749 2.635 1.00 0.00 O ATOM 601 CB HIS A 43 2.958 -9.563 5.328 1.00 0.00 C ATOM 602 CG HIS A 43 2.701 -9.353 6.789 1.00 0.00 C ATOM 603 ND1 HIS A 43 3.392 -10.020 7.778 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.823 -8.542 7.426 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.950 -9.630 8.960 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.998 -8.734 8.774 1.00 0.00 N ATOM 0 H HIS A 43 -0.215 -9.267 5.079 1.00 0.00 H new ATOM 0 HA HIS A 43 1.598 -8.100 4.536 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.198 -10.612 5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.833 -8.984 5.035 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.117 -7.870 6.961 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.307 -9.984 9.916 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.477 -8.261 9.512 1.00 0.00 H new ATOM 614 N GLN A 44 1.089 -9.417 2.124 1.00 0.00 N ATOM 615 CA GLN A 44 1.270 -9.685 0.703 1.00 0.00 C ATOM 616 C GLN A 44 2.333 -8.769 0.106 1.00 0.00 C ATOM 617 O GLN A 44 3.354 -9.233 -0.400 1.00 0.00 O ATOM 618 CB GLN A 44 -0.053 -9.505 -0.044 1.00 0.00 C ATOM 619 CG GLN A 44 -1.183 -10.359 0.506 1.00 0.00 C ATOM 620 CD GLN A 44 -2.542 -9.939 -0.020 1.00 0.00 C ATOM 621 OE1 GLN A 44 -3.512 -9.815 0.878 1.00 0.00 O flip ATOM 622 NE2 GLN A 44 -2.717 -9.728 -1.220 1.00 0.00 N flip ATOM 0 H GLN A 44 0.132 -9.189 2.392 1.00 0.00 H new ATOM 0 HA GLN A 44 1.604 -10.717 0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.346 -8.456 0.001 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.097 -9.749 -1.096 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.004 -11.402 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.184 -10.297 1.594 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.943 -9.836 -1.875 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.636 -9.446 -1.559 1.00 0.00 H new ATOM 631 N GLY A 45 2.086 -7.464 0.169 1.00 0.00 N ATOM 632 CA GLY A 45 3.031 -6.503 -0.369 1.00 0.00 C ATOM 633 C GLY A 45 3.204 -5.295 0.529 1.00 0.00 C ATOM 634 O GLY A 45 2.886 -5.345 1.717 1.00 0.00 O ATOM 0 H GLY A 45 1.248 -7.055 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.997 -6.988 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.692 -6.176 -1.352 1.00 0.00 H new ATOM 638 N MET A 46 3.712 -4.205 -0.038 1.00 0.00 N ATOM 639 CA MET A 46 3.927 -2.979 0.720 1.00 0.00 C ATOM 640 C MET A 46 3.296 -1.784 0.012 1.00 0.00 C ATOM 641 O MET A 46 3.218 -1.746 -1.216 1.00 0.00 O ATOM 642 CB MET A 46 5.424 -2.734 0.922 1.00 0.00 C ATOM 643 CG MET A 46 6.189 -3.974 1.355 1.00 0.00 C ATOM 644 SD MET A 46 7.679 -3.580 2.289 1.00 0.00 S ATOM 645 CE MET A 46 6.970 -2.979 3.820 1.00 0.00 C ATOM 0 H MET A 46 3.982 -4.147 -1.020 1.00 0.00 H new ATOM 0 HA MET A 46 3.451 -3.096 1.693 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.851 -2.360 -0.008 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.558 -1.954 1.671 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.539 -4.603 1.964 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.460 -4.555 0.474 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.732 -2.981 4.599 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.600 -1.964 3.676 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.145 -3.626 4.118 1.00 0.00 H new ATOM 655 N LYS A 47 2.845 -0.809 0.794 1.00 0.00 N ATOM 656 CA LYS A 47 2.222 0.388 0.243 1.00 0.00 C ATOM 657 C LYS A 47 2.757 1.644 0.924 1.00 0.00 C ATOM 658 O LYS A 47 2.748 1.749 2.151 1.00 0.00 O ATOM 659 CB LYS A 47 0.701 0.317 0.404 1.00 0.00 C ATOM 660 CG LYS A 47 -0.058 1.143 -0.619 1.00 0.00 C ATOM 661 CD LYS A 47 -1.446 1.511 -0.120 1.00 0.00 C ATOM 662 CE LYS A 47 -2.430 0.368 -0.315 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.661 0.075 -1.756 1.00 0.00 N ATOM 0 H LYS A 47 2.900 -0.825 1.812 1.00 0.00 H new ATOM 0 HA LYS A 47 2.468 0.439 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.384 -0.723 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.434 0.658 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.502 2.051 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.142 0.583 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.396 1.773 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.802 2.394 -0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.051 -0.526 0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.378 0.620 0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.585 -0.387 -1.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.647 0.963 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.912 -0.556 -2.106 1.00 0.00 H new ATOM 677 N CYS A 48 3.222 2.595 0.121 1.00 0.00 N ATOM 678 CA CYS A 48 3.760 3.844 0.646 1.00 0.00 C ATOM 679 C CYS A 48 2.661 4.680 1.295 1.00 0.00 C ATOM 680 O CYS A 48 1.473 4.419 1.103 1.00 0.00 O ATOM 681 CB CYS A 48 4.431 4.644 -0.473 1.00 0.00 C ATOM 682 SG CYS A 48 5.731 5.782 0.105 1.00 0.00 S ATOM 0 H CYS A 48 3.237 2.524 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 48 4.503 3.600 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.864 3.949 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.670 5.217 -1.002 1.00 0.00 H new ATOM 0 HG CYS A 48 6.776 5.671 -0.660 1.00 0.00 H new ATOM 687 N ASP A 49 3.066 5.686 2.063 1.00 0.00 N ATOM 688 CA ASP A 49 2.116 6.561 2.739 1.00 0.00 C ATOM 689 C ASP A 49 2.035 7.916 2.043 1.00 0.00 C ATOM 690 O ASP A 49 1.122 8.703 2.296 1.00 0.00 O ATOM 691 CB ASP A 49 2.517 6.749 4.203 1.00 0.00 C ATOM 692 CG ASP A 49 2.190 5.537 5.053 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.297 4.759 4.658 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.828 5.367 6.113 1.00 0.00 O ATOM 0 H ASP A 49 4.045 5.915 2.233 1.00 0.00 H new ATOM 0 HA ASP A 49 1.133 6.092 2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.586 6.952 4.261 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.005 7.622 4.608 1.00 0.00 H new ATOM 699 N THR A 50 2.997 8.183 1.165 1.00 0.00 N ATOM 700 CA THR A 50 3.037 9.444 0.434 1.00 0.00 C ATOM 701 C THR A 50 2.642 9.245 -1.025 1.00 0.00 C ATOM 702 O THR A 50 1.877 10.032 -1.584 1.00 0.00 O ATOM 703 CB THR A 50 4.436 10.084 0.493 1.00 0.00 C ATOM 704 OG1 THR A 50 4.492 11.222 -0.375 1.00 0.00 O ATOM 705 CG2 THR A 50 5.507 9.081 0.091 1.00 0.00 C ATOM 0 H THR A 50 3.759 7.543 0.943 1.00 0.00 H new ATOM 0 HA THR A 50 2.321 10.111 0.914 1.00 0.00 H new ATOM 0 HB THR A 50 4.623 10.401 1.519 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.385 11.624 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.487 9.556 0.140 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.482 8.230 0.771 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.321 8.738 -0.927 1.00 0.00 H new ATOM 713 N CYS A 51 3.167 8.189 -1.637 1.00 0.00 N ATOM 714 CA CYS A 51 2.869 7.887 -3.032 1.00 0.00 C ATOM 715 C CYS A 51 1.978 6.653 -3.143 1.00 0.00 C ATOM 716 O CYS A 51 1.655 6.205 -4.243 1.00 0.00 O ATOM 717 CB CYS A 51 4.165 7.665 -3.815 1.00 0.00 C ATOM 718 SG CYS A 51 5.056 6.142 -3.362 1.00 0.00 S ATOM 0 H CYS A 51 3.801 7.528 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 51 2.336 8.738 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.933 7.634 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.823 8.519 -3.657 1.00 0.00 H new ATOM 0 HG CYS A 51 5.397 6.195 -2.109 1.00 0.00 H new ATOM 723 N ASP A 52 1.584 6.110 -1.996 1.00 0.00 N ATOM 724 CA ASP A 52 0.728 4.930 -1.963 1.00 0.00 C ATOM 725 C ASP A 52 1.025 4.011 -3.145 1.00 0.00 C ATOM 726 O ASP A 52 0.128 3.660 -3.911 1.00 0.00 O ATOM 727 CB ASP A 52 -0.745 5.341 -1.978 1.00 0.00 C ATOM 728 CG ASP A 52 -1.237 5.781 -0.613 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.794 6.848 -0.139 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.065 5.059 -0.020 1.00 0.00 O ATOM 0 H ASP A 52 1.844 6.468 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 52 0.935 4.386 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.885 6.154 -2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.349 4.503 -2.326 1.00 0.00 H new ATOM 735 N MET A 53 2.289 3.626 -3.286 1.00 0.00 N ATOM 736 CA MET A 53 2.703 2.748 -4.374 1.00 0.00 C ATOM 737 C MET A 53 2.798 1.302 -3.899 1.00 0.00 C ATOM 738 O MET A 53 3.612 0.974 -3.038 1.00 0.00 O ATOM 739 CB MET A 53 4.051 3.201 -4.938 1.00 0.00 C ATOM 740 CG MET A 53 4.275 2.786 -6.383 1.00 0.00 C ATOM 741 SD MET A 53 5.769 3.508 -7.090 1.00 0.00 S ATOM 742 CE MET A 53 6.947 2.188 -6.812 1.00 0.00 C ATOM 0 H MET A 53 3.044 3.908 -2.661 1.00 0.00 H new ATOM 0 HA MET A 53 1.950 2.805 -5.160 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.120 4.286 -4.865 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.850 2.789 -4.322 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.340 1.699 -6.439 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.414 3.085 -6.980 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.957 2.561 -6.979 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.857 1.830 -5.786 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.744 1.368 -7.501 1.00 0.00 H new ATOM 752 N ASN A 54 1.959 0.441 -4.467 1.00 0.00 N ATOM 753 CA ASN A 54 1.948 -0.970 -4.100 1.00 0.00 C ATOM 754 C ASN A 54 3.091 -1.718 -4.780 1.00 0.00 C ATOM 755 O ASN A 54 3.182 -1.751 -6.008 1.00 0.00 O ATOM 756 CB ASN A 54 0.609 -1.607 -4.481 1.00 0.00 C ATOM 757 CG ASN A 54 0.074 -1.083 -5.799 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.130 0.120 -5.966 1.00 0.00 O ATOM 759 ND2 ASN A 54 -0.157 -1.987 -6.745 1.00 0.00 N ATOM 0 H ASN A 54 1.279 0.696 -5.183 1.00 0.00 H new ATOM 0 HA ASN A 54 2.083 -1.040 -3.021 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.729 -2.688 -4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.119 -1.413 -3.694 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.518 -1.694 -7.653 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.026 -2.974 -6.563 1.00 0.00 H new ATOM 766 N VAL A 55 3.961 -2.317 -3.974 1.00 0.00 N ATOM 767 CA VAL A 55 5.097 -3.066 -4.497 1.00 0.00 C ATOM 768 C VAL A 55 5.437 -4.249 -3.597 1.00 0.00 C ATOM 769 O VAL A 55 5.190 -4.217 -2.392 1.00 0.00 O ATOM 770 CB VAL A 55 6.342 -2.170 -4.641 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.092 -1.067 -5.658 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.734 -1.584 -3.293 1.00 0.00 C ATOM 0 H VAL A 55 3.901 -2.298 -2.956 1.00 0.00 H new ATOM 0 HA VAL A 55 4.807 -3.434 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 55 7.169 -2.782 -5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.982 -0.445 -5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.862 -1.511 -6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.252 -0.454 -5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.615 -0.954 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.910 -0.986 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.958 -2.392 -2.596 1.00 0.00 H new ATOM 782 N HIS A 56 6.006 -5.293 -4.191 1.00 0.00 N ATOM 783 CA HIS A 56 6.382 -6.487 -3.443 1.00 0.00 C ATOM 784 C HIS A 56 7.381 -6.147 -2.342 1.00 0.00 C ATOM 785 O HIS A 56 8.094 -5.146 -2.423 1.00 0.00 O ATOM 786 CB HIS A 56 6.978 -7.537 -4.382 1.00 0.00 C ATOM 787 CG HIS A 56 5.987 -8.106 -5.350 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.026 -7.850 -6.704 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.927 -8.925 -5.153 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.031 -8.485 -7.299 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.350 -9.145 -6.380 1.00 0.00 N ATOM 0 H HIS A 56 6.217 -5.336 -5.188 1.00 0.00 H new ATOM 0 HA HIS A 56 5.483 -6.893 -2.980 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.801 -7.089 -4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.399 -8.348 -3.787 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.597 -9.330 -4.208 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.812 -8.467 -8.356 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.529 -9.724 -6.553 1.00 0.00 H new ATOM 799 N LYS A 57 7.428 -6.985 -1.312 1.00 0.00 N ATOM 800 CA LYS A 57 8.340 -6.774 -0.194 1.00 0.00 C ATOM 801 C LYS A 57 9.792 -6.829 -0.658 1.00 0.00 C ATOM 802 O LYS A 57 10.664 -6.188 -0.073 1.00 0.00 O ATOM 803 CB LYS A 57 8.100 -7.825 0.892 1.00 0.00 C ATOM 804 CG LYS A 57 8.708 -7.462 2.235 1.00 0.00 C ATOM 805 CD LYS A 57 7.997 -8.165 3.379 1.00 0.00 C ATOM 806 CE LYS A 57 8.296 -7.502 4.714 1.00 0.00 C ATOM 807 NZ LYS A 57 8.156 -8.455 5.850 1.00 0.00 N ATOM 0 H LYS A 57 6.845 -7.817 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 57 8.146 -5.784 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.027 -7.969 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.513 -8.778 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.764 -7.732 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.653 -6.383 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.922 -8.156 3.200 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.306 -9.210 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.309 -7.099 4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.620 -6.660 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.368 -7.965 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.183 -8.821 5.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.819 -9.246 5.723 1.00 0.00 H new ATOM 821 N GLN A 58 10.042 -7.598 -1.713 1.00 0.00 N ATOM 822 CA GLN A 58 11.389 -7.735 -2.255 1.00 0.00 C ATOM 823 C GLN A 58 11.634 -6.721 -3.367 1.00 0.00 C ATOM 824 O GLN A 58 12.765 -6.541 -3.820 1.00 0.00 O ATOM 825 CB GLN A 58 11.606 -9.154 -2.785 1.00 0.00 C ATOM 826 CG GLN A 58 10.868 -9.437 -4.084 1.00 0.00 C ATOM 827 CD GLN A 58 11.576 -10.464 -4.945 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.729 -10.275 -5.336 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.889 -11.559 -5.247 1.00 0.00 N ATOM 0 H GLN A 58 9.331 -8.135 -2.209 1.00 0.00 H new ATOM 0 HA GLN A 58 12.099 -7.543 -1.450 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.673 -9.316 -2.940 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.281 -9.869 -2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.862 -9.790 -3.857 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.760 -8.509 -4.646 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.936 -11.675 -4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.314 -12.285 -5.824 1.00 0.00 H new ATOM 838 N CYS A 59 10.567 -6.060 -3.805 1.00 0.00 N ATOM 839 CA CYS A 59 10.665 -5.064 -4.865 1.00 0.00 C ATOM 840 C CYS A 59 10.985 -3.688 -4.290 1.00 0.00 C ATOM 841 O CYS A 59 11.536 -2.828 -4.977 1.00 0.00 O ATOM 842 CB CYS A 59 9.360 -5.006 -5.661 1.00 0.00 C ATOM 843 SG CYS A 59 9.274 -6.199 -7.035 1.00 0.00 S ATOM 0 H CYS A 59 9.624 -6.197 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 59 11.476 -5.357 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.525 -5.187 -4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.234 -3.999 -6.060 1.00 0.00 H new ATOM 0 HG CYS A 59 8.108 -6.774 -7.038 1.00 0.00 H new ATOM 848 N VAL A 60 10.635 -3.486 -3.023 1.00 0.00 N ATOM 849 CA VAL A 60 10.885 -2.214 -2.354 1.00 0.00 C ATOM 850 C VAL A 60 12.367 -1.858 -2.387 1.00 0.00 C ATOM 851 O VAL A 60 12.732 -0.686 -2.475 1.00 0.00 O ATOM 852 CB VAL A 60 10.409 -2.248 -0.890 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.896 -2.108 -0.817 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.868 -3.529 -0.210 1.00 0.00 C ATOM 0 H VAL A 60 10.178 -4.187 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 60 10.320 -1.455 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 60 10.854 -1.404 -0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.578 -2.134 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.596 -1.160 -1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.428 -2.929 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.523 -3.536 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.454 -4.389 -0.737 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.957 -3.581 -0.229 1.00 0.00 H new ATOM 864 N ILE A 61 13.216 -2.878 -2.318 1.00 0.00 N ATOM 865 CA ILE A 61 14.659 -2.672 -2.341 1.00 0.00 C ATOM 866 C ILE A 61 15.130 -2.236 -3.725 1.00 0.00 C ATOM 867 O ILE A 61 16.133 -1.537 -3.859 1.00 0.00 O ATOM 868 CB ILE A 61 15.417 -3.949 -1.933 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.832 -3.602 -1.466 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.463 -4.932 -3.093 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.375 -4.554 -0.424 1.00 0.00 C ATOM 0 H ILE A 61 12.930 -3.854 -2.246 1.00 0.00 H new ATOM 0 HA ILE A 61 14.876 -1.884 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 61 14.886 -4.419 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.500 -3.600 -2.327 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.834 -2.591 -1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 61 16.002 -5.829 -2.789 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.447 -5.200 -3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.973 -4.472 -3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.381 -4.247 -0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.729 -4.539 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.406 -5.563 -0.834 1.00 0.00 H new ATOM 883 N ASN A 62 14.397 -2.654 -4.752 1.00 0.00 N ATOM 884 CA ASN A 62 14.738 -2.305 -6.126 1.00 0.00 C ATOM 885 C ASN A 62 14.191 -0.928 -6.490 1.00 0.00 C ATOM 886 O ASN A 62 14.836 -0.161 -7.205 1.00 0.00 O ATOM 887 CB ASN A 62 14.188 -3.357 -7.093 1.00 0.00 C ATOM 888 CG ASN A 62 14.808 -4.723 -6.874 1.00 0.00 C ATOM 889 OD1 ASN A 62 14.362 -5.415 -5.832 1.00 0.00 O flip ATOM 890 ND2 ASN A 62 15.678 -5.151 -7.633 1.00 0.00 N flip ATOM 0 H ASN A 62 13.564 -3.235 -4.659 1.00 0.00 H new ATOM 0 HA ASN A 62 15.825 -2.278 -6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.107 -3.428 -6.972 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.374 -3.037 -8.118 1.00 0.00 H new ATOM 0 HD21 ASN A 62 15.990 -4.585 -8.422 1.00 0.00 H new ATOM 0 HD22 ASN A 62 16.086 -6.072 -7.473 1.00 0.00 H new ATOM 897 N VAL A 63 12.997 -0.622 -5.993 1.00 0.00 N ATOM 898 CA VAL A 63 12.363 0.663 -6.264 1.00 0.00 C ATOM 899 C VAL A 63 13.285 1.820 -5.896 1.00 0.00 C ATOM 900 O VAL A 63 13.919 1.829 -4.840 1.00 0.00 O ATOM 901 CB VAL A 63 11.039 0.810 -5.491 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.446 2.194 -5.705 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.055 -0.271 -5.910 1.00 0.00 C ATOM 0 H VAL A 63 12.449 -1.246 -5.401 1.00 0.00 H new ATOM 0 HA VAL A 63 12.156 0.694 -7.334 1.00 0.00 H new ATOM 0 HB VAL A 63 11.244 0.690 -4.427 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.511 2.279 -5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.148 2.949 -5.351 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.254 2.347 -6.767 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.125 -0.152 -5.354 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.853 -0.185 -6.978 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.481 -1.252 -5.699 1.00 0.00 H new ATOM 913 N PRO A 64 13.364 2.821 -6.785 1.00 0.00 N ATOM 914 CA PRO A 64 14.205 4.002 -6.575 1.00 0.00 C ATOM 915 C PRO A 64 13.676 4.901 -5.463 1.00 0.00 C ATOM 916 O PRO A 64 12.555 5.404 -5.539 1.00 0.00 O ATOM 917 CB PRO A 64 14.144 4.726 -7.923 1.00 0.00 C ATOM 918 CG PRO A 64 12.854 4.290 -8.528 1.00 0.00 C ATOM 919 CD PRO A 64 12.636 2.876 -8.064 1.00 0.00 C ATOM 0 HA PRO A 64 15.215 3.733 -6.266 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.175 5.808 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.989 4.456 -8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.036 4.936 -8.210 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.896 4.342 -9.616 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.577 2.655 -7.933 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.027 2.153 -8.780 1.00 0.00 H new ATOM 927 N SER A 65 14.489 5.099 -4.431 1.00 0.00 N ATOM 928 CA SER A 65 14.101 5.935 -3.301 1.00 0.00 C ATOM 929 C SER A 65 13.266 7.125 -3.767 1.00 0.00 C ATOM 930 O SER A 65 12.391 7.605 -3.045 1.00 0.00 O ATOM 931 CB SER A 65 15.341 6.429 -2.554 1.00 0.00 C ATOM 932 OG SER A 65 16.053 7.384 -3.323 1.00 0.00 O ATOM 0 H SER A 65 15.421 4.692 -4.354 1.00 0.00 H new ATOM 0 HA SER A 65 13.496 5.331 -2.625 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.044 6.871 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.991 5.585 -2.324 1.00 0.00 H new ATOM 0 HG SER A 65 16.840 7.685 -2.823 1.00 0.00 H new ATOM 938 N LEU A 66 13.544 7.595 -4.978 1.00 0.00 N ATOM 939 CA LEU A 66 12.820 8.729 -5.542 1.00 0.00 C ATOM 940 C LEU A 66 11.337 8.659 -5.189 1.00 0.00 C ATOM 941 O LEU A 66 10.577 7.907 -5.800 1.00 0.00 O ATOM 942 CB LEU A 66 12.992 8.765 -7.062 1.00 0.00 C ATOM 943 CG LEU A 66 14.333 9.293 -7.572 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.347 10.813 -7.562 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.478 8.741 -6.735 1.00 0.00 C ATOM 0 H LEU A 66 14.265 7.209 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 66 13.234 9.642 -5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.851 7.755 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.197 9.381 -7.483 1.00 0.00 H new ATOM 0 HG LEU A 66 14.467 8.956 -8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.309 11.170 -7.928 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.552 11.188 -8.206 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.190 11.172 -6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.424 9.128 -7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.350 9.047 -5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.481 7.653 -6.795 1.00 0.00 H new ATOM 957 N CYS A 67 10.932 9.449 -4.201 1.00 0.00 N ATOM 958 CA CYS A 67 9.540 9.479 -3.766 1.00 0.00 C ATOM 959 C CYS A 67 9.047 10.915 -3.620 1.00 0.00 C ATOM 960 O CYS A 67 9.770 11.785 -3.135 1.00 0.00 O ATOM 961 CB CYS A 67 9.383 8.735 -2.439 1.00 0.00 C ATOM 962 SG CYS A 67 7.652 8.449 -1.948 1.00 0.00 S ATOM 0 H CYS A 67 11.548 10.078 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 67 8.936 8.983 -4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.893 7.774 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.883 9.303 -1.655 1.00 0.00 H new ATOM 0 HG CYS A 67 7.439 7.172 -1.832 1.00 0.00 H new