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 18 HIS : no HD1:sc= -5.12! C(o=-9.7!,f=-15!) USER MOD Set 1.2: A 48 CYS SG : rot 134:sc= -0.0176 USER MOD Set 1.3: A 51 CYS SG : rot -61:sc= -1.58! USER MOD Set 1.4: A 67 CYS SG : rot 72:sc= -2.96! USER MOD Set 2.1: A 31 CYS SG : rot 136:sc= 0.903 USER MOD Set 2.2: A 34 CYS SG : rot -49:sc= 0.368 USER MOD Set 2.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.4: A 56 HIS : no HD1:sc= -3.86! C(o=-3.8!,f=-7.2!) USER MOD Set 2.5: A 59 CYS SG : rot -159:sc= -1.25 USER MOD Set 3.1: A 25 TYR OH : rot 130:sc= -0.0248 USER MOD Set 3.2: A 54 ASN : amide:sc= 0 X(o=-0.025,f=-0.11) USER MOD Set 4.1: A 23 HIS : no HE2:sc= -0.882! C(o=-0.88!,f=-10!) USER MOD Set 4.2: A 24 THR OG1 : rot 180:sc= 0.00311 USER MOD Single : A 16 SER OG : rot 26:sc= 0.102 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.123) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0561) USER MOD Single : A 21 LYS NZ :NH3+ -125:sc= -0.16 (180deg=-0.239) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 164:sc= 0.0149 USER MOD Single : A 33 HIS : no HD1:sc= -2 K(o=-2,f=-0.26) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.65! K(o=-2.6!,f=-2) USER MOD Single : A 44 GLN : amide:sc= -1.49 X(o=-1.5,f=-1.3) USER MOD Single : A 46 MET CE :methyl -127:sc= -3.41! (180deg=-3.89) USER MOD Single : A 47 LYS NZ :NH3+ 166:sc= -0.0125 (180deg=-0.175) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -168:sc= -0.378 (180deg=-0.398) 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) USER MOD Single : A 62 ASN : amide:sc= -4.1! C(o=-4.1!,f=-2.3!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.435 11.780 1.130 1.00 0.00 N ATOM 176 CA SER A 16 13.032 11.295 -0.185 1.00 0.00 C ATOM 177 C SER A 16 12.656 9.818 -0.127 1.00 0.00 C ATOM 178 O SER A 16 11.728 9.374 -0.804 1.00 0.00 O ATOM 179 CB SER A 16 14.160 11.506 -1.197 1.00 0.00 C ATOM 180 OG SER A 16 14.549 12.868 -1.250 1.00 0.00 O ATOM 0 HA SER A 16 12.157 11.863 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.017 10.890 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.833 11.179 -2.184 1.00 0.00 H new ATOM 0 HG SER A 16 14.337 13.302 -0.397 1.00 0.00 H new ATOM 186 N LYS A 17 13.383 9.060 0.687 1.00 0.00 N ATOM 187 CA LYS A 17 13.127 7.632 0.836 1.00 0.00 C ATOM 188 C LYS A 17 11.629 7.347 0.854 1.00 0.00 C ATOM 189 O LYS A 17 10.821 8.233 1.137 1.00 0.00 O ATOM 190 CB LYS A 17 13.772 7.109 2.122 1.00 0.00 C ATOM 191 CG LYS A 17 15.216 6.675 1.944 1.00 0.00 C ATOM 192 CD LYS A 17 15.573 5.531 2.879 1.00 0.00 C ATOM 193 CE LYS A 17 15.855 6.029 4.288 1.00 0.00 C ATOM 194 NZ LYS A 17 17.156 6.748 4.373 1.00 0.00 N ATOM 0 H LYS A 17 14.155 9.411 1.254 1.00 0.00 H new ATOM 0 HA LYS A 17 13.567 7.118 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.726 7.887 2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.191 6.265 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.380 6.367 0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.877 7.521 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.755 4.811 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.448 5.006 2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.052 6.694 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.861 5.184 4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.425 6.862 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.888 6.200 3.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.065 7.684 3.930 1.00 0.00 H new ATOM 208 N HIS A 18 11.263 6.105 0.551 1.00 0.00 N ATOM 209 CA HIS A 18 9.861 5.704 0.535 1.00 0.00 C ATOM 210 C HIS A 18 9.370 5.389 1.944 1.00 0.00 C ATOM 211 O HIS A 18 10.166 5.212 2.866 1.00 0.00 O ATOM 212 CB HIS A 18 9.669 4.485 -0.369 1.00 0.00 C ATOM 213 CG HIS A 18 9.443 4.836 -1.808 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.222 5.243 -2.301 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.293 4.841 -2.861 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.329 5.481 -3.596 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.576 5.245 -3.961 1.00 0.00 N ATOM 0 H HIS A 18 11.918 5.360 0.313 1.00 0.00 H new ATOM 0 HA HIS A 18 9.275 6.535 0.143 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.548 3.845 -0.293 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.820 3.905 -0.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.340 4.577 -2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.532 5.812 -4.246 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.947 5.346 -4.906 1.00 0.00 H new ATOM 225 N LYS A 19 8.053 5.321 2.105 1.00 0.00 N ATOM 226 CA LYS A 19 7.454 5.028 3.402 1.00 0.00 C ATOM 227 C LYS A 19 6.518 3.827 3.309 1.00 0.00 C ATOM 228 O LYS A 19 5.520 3.748 4.026 1.00 0.00 O ATOM 229 CB LYS A 19 6.687 6.246 3.920 1.00 0.00 C ATOM 230 CG LYS A 19 7.571 7.275 4.603 1.00 0.00 C ATOM 231 CD LYS A 19 6.802 8.546 4.924 1.00 0.00 C ATOM 232 CE LYS A 19 6.695 9.454 3.708 1.00 0.00 C ATOM 233 NZ LYS A 19 7.978 10.154 3.423 1.00 0.00 N ATOM 0 H LYS A 19 7.379 5.465 1.353 1.00 0.00 H new ATOM 0 HA LYS A 19 8.257 4.789 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.169 6.720 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.923 5.912 4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.978 6.853 5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.417 7.514 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.803 8.289 5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.299 9.079 5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.402 8.864 2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.908 10.190 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.818 10.896 2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.340 10.585 4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.673 9.471 3.060 1.00 0.00 H new ATOM 247 N PHE A 20 6.847 2.892 2.423 1.00 0.00 N ATOM 248 CA PHE A 20 6.036 1.695 2.238 1.00 0.00 C ATOM 249 C PHE A 20 5.784 0.997 3.571 1.00 0.00 C ATOM 250 O PHE A 20 6.681 0.889 4.408 1.00 0.00 O ATOM 251 CB PHE A 20 6.723 0.733 1.267 1.00 0.00 C ATOM 252 CG PHE A 20 7.020 1.343 -0.073 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.027 1.991 -0.789 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.293 1.269 -0.616 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.297 2.554 -2.022 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.569 1.831 -1.848 1.00 0.00 C ATOM 257 CZ PHE A 20 7.569 2.473 -2.553 1.00 0.00 C ATOM 0 H PHE A 20 7.670 2.941 1.822 1.00 0.00 H new ATOM 0 HA PHE A 20 5.076 1.998 1.820 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.654 0.384 1.713 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.089 -0.142 1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.030 2.057 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.078 0.767 -0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.514 3.057 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.566 1.768 -2.259 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.782 2.910 -3.517 1.00 0.00 H new ATOM 267 N LYS A 21 4.557 0.523 3.762 1.00 0.00 N ATOM 268 CA LYS A 21 4.185 -0.166 4.992 1.00 0.00 C ATOM 269 C LYS A 21 3.585 -1.535 4.689 1.00 0.00 C ATOM 270 O LYS A 21 2.592 -1.641 3.968 1.00 0.00 O ATOM 271 CB LYS A 21 3.186 0.675 5.790 1.00 0.00 C ATOM 272 CG LYS A 21 2.609 -0.047 6.995 1.00 0.00 C ATOM 273 CD LYS A 21 3.441 0.198 8.243 1.00 0.00 C ATOM 274 CE LYS A 21 2.997 -0.694 9.392 1.00 0.00 C ATOM 275 NZ LYS A 21 3.291 -2.129 9.126 1.00 0.00 N ATOM 0 H LYS A 21 3.803 0.604 3.080 1.00 0.00 H new ATOM 0 HA LYS A 21 5.088 -0.308 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.679 1.588 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.370 0.976 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.586 0.289 7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.563 -1.117 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.492 0.013 8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.356 1.244 8.539 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.500 -0.384 10.308 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.927 -0.567 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.417 -2.685 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.668 -2.233 8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.994 -2.472 9.811 1.00 0.00 H new ATOM 289 N ILE A 22 4.192 -2.578 5.244 1.00 0.00 N ATOM 290 CA ILE A 22 3.716 -3.939 5.034 1.00 0.00 C ATOM 291 C ILE A 22 2.285 -4.104 5.535 1.00 0.00 C ATOM 292 O ILE A 22 2.029 -4.071 6.739 1.00 0.00 O ATOM 293 CB ILE A 22 4.617 -4.967 5.743 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.233 -6.388 5.327 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.518 -4.807 7.253 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.582 -6.713 3.891 1.00 0.00 C ATOM 0 H ILE A 22 5.015 -2.506 5.843 1.00 0.00 H new ATOM 0 HA ILE A 22 3.747 -4.121 3.960 1.00 0.00 H new ATOM 0 HB ILE A 22 5.650 -4.788 5.445 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.735 -7.098 5.984 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.161 -6.523 5.471 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.161 -5.541 7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.836 -3.803 7.534 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.486 -4.962 7.568 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.281 -7.736 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.059 -6.026 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.657 -6.611 3.746 1.00 0.00 H new ATOM 308 N HIS A 23 1.354 -4.282 4.603 1.00 0.00 N ATOM 309 CA HIS A 23 -0.052 -4.455 4.949 1.00 0.00 C ATOM 310 C HIS A 23 -0.726 -5.447 4.007 1.00 0.00 C ATOM 311 O HIS A 23 -0.208 -5.749 2.931 1.00 0.00 O ATOM 312 CB HIS A 23 -0.780 -3.111 4.900 1.00 0.00 C ATOM 313 CG HIS A 23 -2.140 -3.144 5.526 1.00 0.00 C ATOM 314 ND1 HIS A 23 -3.240 -3.699 4.906 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.575 -2.687 6.723 1.00 0.00 C ATOM 316 CE1 HIS A 23 -4.293 -3.581 5.695 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.917 -2.971 6.804 1.00 0.00 N ATOM 0 H HIS A 23 1.548 -4.310 3.602 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.105 -4.852 5.963 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.174 -2.360 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.875 -2.796 3.861 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.240 -4.133 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.979 -2.191 7.475 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.292 -3.925 5.471 1.00 0.00 H new ATOM 325 N THR A 24 -1.885 -5.953 4.418 1.00 0.00 N ATOM 326 CA THR A 24 -2.629 -6.912 3.611 1.00 0.00 C ATOM 327 C THR A 24 -3.577 -6.204 2.650 1.00 0.00 C ATOM 328 O THR A 24 -3.970 -5.060 2.881 1.00 0.00 O ATOM 329 CB THR A 24 -3.440 -7.879 4.494 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.203 -7.142 5.455 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.521 -8.857 5.212 1.00 0.00 C ATOM 0 H THR A 24 -2.328 -5.714 5.305 1.00 0.00 H new ATOM 0 HA THR A 24 -1.895 -7.481 3.040 1.00 0.00 H new ATOM 0 HB THR A 24 -4.115 -8.444 3.850 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.717 -7.764 6.011 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.116 -9.530 5.829 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.962 -9.437 4.478 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.825 -8.305 5.844 1.00 0.00 H new ATOM 339 N TYR A 25 -3.941 -6.891 1.573 1.00 0.00 N ATOM 340 CA TYR A 25 -4.843 -6.326 0.575 1.00 0.00 C ATOM 341 C TYR A 25 -6.088 -7.193 0.414 1.00 0.00 C ATOM 342 O TYR A 25 -5.994 -8.407 0.235 1.00 0.00 O ATOM 343 CB TYR A 25 -4.127 -6.187 -0.769 1.00 0.00 C ATOM 344 CG TYR A 25 -2.955 -5.232 -0.735 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.689 -5.667 -0.363 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.115 -3.894 -1.074 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.616 -4.797 -0.330 1.00 0.00 C ATOM 348 CE2 TYR A 25 -2.047 -3.017 -1.045 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.800 -3.474 -0.672 1.00 0.00 C ATOM 350 OH TYR A 25 0.266 -2.604 -0.641 1.00 0.00 O ATOM 0 H TYR A 25 -3.626 -7.839 1.368 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.152 -5.339 0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.776 -7.169 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.841 -5.846 -1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.541 -6.703 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.090 -3.533 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.361 -5.151 -0.038 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.188 -1.980 -1.313 1.00 0.00 H new ATOM 0 HH TYR A 25 0.310 -2.111 -1.487 1.00 0.00 H new ATOM 360 N GLY A 26 -7.255 -6.559 0.477 1.00 0.00 N ATOM 361 CA GLY A 26 -8.503 -7.286 0.336 1.00 0.00 C ATOM 362 C GLY A 26 -8.884 -7.506 -1.115 1.00 0.00 C ATOM 363 O GLY A 26 -9.818 -8.251 -1.412 1.00 0.00 O ATOM 0 H GLY A 26 -7.358 -5.555 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.417 -8.251 0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.299 -6.736 0.838 1.00 0.00 H new ATOM 367 N SER A 27 -8.162 -6.854 -2.020 1.00 0.00 N ATOM 368 CA SER A 27 -8.433 -6.978 -3.448 1.00 0.00 C ATOM 369 C SER A 27 -7.156 -7.302 -4.218 1.00 0.00 C ATOM 370 O SER A 27 -6.045 -6.995 -3.785 1.00 0.00 O ATOM 371 CB SER A 27 -9.053 -5.686 -3.985 1.00 0.00 C ATOM 372 OG SER A 27 -10.274 -5.395 -3.328 1.00 0.00 O ATOM 0 H SER A 27 -7.385 -6.234 -1.790 1.00 0.00 H new ATOM 0 HA SER A 27 -9.138 -7.797 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.356 -4.860 -3.847 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.227 -5.780 -5.057 1.00 0.00 H new ATOM 0 HG SER A 27 -10.649 -4.564 -3.688 1.00 0.00 H new ATOM 378 N PRO A 28 -7.317 -7.937 -5.388 1.00 0.00 N ATOM 379 CA PRO A 28 -6.189 -8.316 -6.244 1.00 0.00 C ATOM 380 C PRO A 28 -5.513 -7.107 -6.881 1.00 0.00 C ATOM 381 O PRO A 28 -5.972 -6.591 -7.901 1.00 0.00 O ATOM 382 CB PRO A 28 -6.838 -9.194 -7.317 1.00 0.00 C ATOM 383 CG PRO A 28 -8.257 -8.743 -7.368 1.00 0.00 C ATOM 384 CD PRO A 28 -8.612 -8.334 -5.966 1.00 0.00 C ATOM 0 HA PRO A 28 -5.401 -8.818 -5.682 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.347 -9.067 -8.282 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.767 -10.251 -7.060 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.377 -7.909 -8.060 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.909 -9.544 -7.718 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.326 -7.510 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.065 -9.155 -5.410 1.00 0.00 H new ATOM 392 N THR A 29 -4.418 -6.659 -6.275 1.00 0.00 N ATOM 393 CA THR A 29 -3.679 -5.510 -6.783 1.00 0.00 C ATOM 394 C THR A 29 -2.498 -5.951 -7.640 1.00 0.00 C ATOM 395 O THR A 29 -2.027 -7.083 -7.530 1.00 0.00 O ATOM 396 CB THR A 29 -3.163 -4.622 -5.635 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.885 -4.908 -4.432 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.309 -3.149 -5.982 1.00 0.00 C ATOM 0 H THR A 29 -4.023 -7.075 -5.431 1.00 0.00 H new ATOM 0 HA THR A 29 -4.373 -4.933 -7.395 1.00 0.00 H new ATOM 0 HB THR A 29 -2.106 -4.840 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.402 -4.537 -3.664 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.938 -2.542 -5.156 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.734 -2.928 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.360 -2.919 -6.158 1.00 0.00 H new ATOM 406 N PHE A 30 -2.023 -5.050 -8.493 1.00 0.00 N ATOM 407 CA PHE A 30 -0.896 -5.347 -9.369 1.00 0.00 C ATOM 408 C PHE A 30 0.333 -4.535 -8.969 1.00 0.00 C ATOM 409 O PHE A 30 0.233 -3.348 -8.660 1.00 0.00 O ATOM 410 CB PHE A 30 -1.263 -5.053 -10.825 1.00 0.00 C ATOM 411 CG PHE A 30 -2.119 -6.116 -11.454 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.551 -7.276 -11.953 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.492 -5.953 -11.545 1.00 0.00 C ATOM 414 CE1 PHE A 30 -2.335 -8.256 -12.531 1.00 0.00 C ATOM 415 CE2 PHE A 30 -4.282 -6.930 -12.122 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.703 -8.082 -12.617 1.00 0.00 C ATOM 0 H PHE A 30 -2.401 -4.108 -8.596 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.659 -6.406 -9.268 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.788 -4.099 -10.873 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.348 -4.943 -11.407 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.482 -7.417 -11.890 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.950 -5.053 -11.161 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.879 -9.157 -12.915 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.351 -6.792 -12.186 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.318 -8.845 -13.070 1.00 0.00 H new ATOM 426 N CYS A 31 1.492 -5.185 -8.978 1.00 0.00 N ATOM 427 CA CYS A 31 2.741 -4.526 -8.615 1.00 0.00 C ATOM 428 C CYS A 31 3.008 -3.329 -9.524 1.00 0.00 C ATOM 429 O CYS A 31 2.462 -3.237 -10.623 1.00 0.00 O ATOM 430 CB CYS A 31 3.906 -5.514 -8.699 1.00 0.00 C ATOM 431 SG CYS A 31 5.451 -4.908 -7.947 1.00 0.00 S ATOM 0 H CYS A 31 1.592 -6.168 -9.233 1.00 0.00 H new ATOM 0 HA CYS A 31 2.650 -4.168 -7.589 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.616 -6.443 -8.209 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.093 -5.751 -9.746 1.00 0.00 H new ATOM 0 HG CYS A 31 5.990 -5.856 -7.239 1.00 0.00 H new ATOM 436 N ASP A 32 3.852 -2.416 -9.057 1.00 0.00 N ATOM 437 CA ASP A 32 4.194 -1.226 -9.827 1.00 0.00 C ATOM 438 C ASP A 32 5.601 -1.338 -10.405 1.00 0.00 C ATOM 439 O ASP A 32 5.864 -0.881 -11.518 1.00 0.00 O ATOM 440 CB ASP A 32 4.087 0.023 -8.950 1.00 0.00 C ATOM 441 CG ASP A 32 3.947 1.293 -9.766 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.282 1.250 -10.821 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.504 2.331 -9.349 1.00 0.00 O ATOM 0 H ASP A 32 4.312 -2.477 -8.149 1.00 0.00 H new ATOM 0 HA ASP A 32 3.488 -1.142 -10.653 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.228 -0.075 -8.286 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.972 0.096 -8.318 1.00 0.00 H new ATOM 448 N HIS A 33 6.502 -1.947 -9.641 1.00 0.00 N ATOM 449 CA HIS A 33 7.884 -2.119 -10.077 1.00 0.00 C ATOM 450 C HIS A 33 7.977 -3.160 -11.189 1.00 0.00 C ATOM 451 O HIS A 33 8.269 -2.831 -12.339 1.00 0.00 O ATOM 452 CB HIS A 33 8.765 -2.533 -8.899 1.00 0.00 C ATOM 453 CG HIS A 33 10.197 -2.762 -9.273 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.220 -1.922 -8.887 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.775 -3.745 -10.003 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.365 -2.377 -9.364 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.122 -3.483 -10.044 1.00 0.00 N ATOM 0 H HIS A 33 6.301 -2.330 -8.717 1.00 0.00 H new ATOM 0 HA HIS A 33 8.238 -1.164 -10.467 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.718 -1.760 -8.132 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.363 -3.445 -8.458 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.270 -4.580 -10.467 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.334 -1.922 -9.222 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.822 -4.051 -10.522 1.00 0.00 H new ATOM 465 N CYS A 34 7.727 -4.417 -10.837 1.00 0.00 N ATOM 466 CA CYS A 34 7.784 -5.507 -11.804 1.00 0.00 C ATOM 467 C CYS A 34 6.469 -5.624 -12.569 1.00 0.00 C ATOM 468 O CYS A 34 6.458 -5.936 -13.759 1.00 0.00 O ATOM 469 CB CYS A 34 8.095 -6.828 -11.096 1.00 0.00 C ATOM 470 SG CYS A 34 6.731 -7.457 -10.066 1.00 0.00 S ATOM 0 H CYS A 34 7.483 -4.706 -9.890 1.00 0.00 H new ATOM 0 HA CYS A 34 8.580 -5.288 -12.516 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.347 -7.579 -11.845 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.977 -6.694 -10.470 1.00 0.00 H new ATOM 0 HG CYS A 34 6.287 -6.502 -9.303 1.00 0.00 H new ATOM 475 N GLY A 35 5.363 -5.371 -11.877 1.00 0.00 N ATOM 476 CA GLY A 35 4.058 -5.453 -12.507 1.00 0.00 C ATOM 477 C GLY A 35 3.274 -6.671 -12.060 1.00 0.00 C ATOM 478 O GLY A 35 2.044 -6.641 -12.008 1.00 0.00 O ATOM 0 H GLY A 35 5.347 -5.111 -10.891 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.489 -4.553 -12.275 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.182 -5.482 -13.590 1.00 0.00 H new ATOM 482 N SER A 36 3.986 -7.746 -11.738 1.00 0.00 N ATOM 483 CA SER A 36 3.348 -8.982 -11.298 1.00 0.00 C ATOM 484 C SER A 36 2.296 -8.699 -10.230 1.00 0.00 C ATOM 485 O SER A 36 2.429 -7.762 -9.443 1.00 0.00 O ATOM 486 CB SER A 36 4.395 -9.955 -10.754 1.00 0.00 C ATOM 487 OG SER A 36 5.315 -10.332 -11.764 1.00 0.00 O ATOM 0 H SER A 36 5.005 -7.787 -11.773 1.00 0.00 H new ATOM 0 HA SER A 36 2.855 -9.434 -12.158 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.930 -9.492 -9.925 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.901 -10.842 -10.359 1.00 0.00 H new ATOM 0 HG SER A 36 5.975 -10.953 -11.390 1.00 0.00 H new ATOM 493 N LEU A 37 1.249 -9.517 -10.209 1.00 0.00 N ATOM 494 CA LEU A 37 0.173 -9.357 -9.238 1.00 0.00 C ATOM 495 C LEU A 37 0.668 -9.641 -7.824 1.00 0.00 C ATOM 496 O LEU A 37 1.605 -10.415 -7.626 1.00 0.00 O ATOM 497 CB LEU A 37 -0.991 -10.290 -9.579 1.00 0.00 C ATOM 498 CG LEU A 37 -2.277 -10.077 -8.780 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.203 -9.112 -9.504 1.00 0.00 C ATOM 500 CD2 LEU A 37 -2.977 -11.406 -8.533 1.00 0.00 C ATOM 0 H LEU A 37 1.123 -10.297 -10.853 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.171 -8.324 -9.282 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.222 -10.178 -10.638 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.661 -11.318 -9.432 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.015 -9.641 -7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.113 -8.973 -8.920 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.702 -8.152 -9.629 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.459 -9.518 -10.483 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.890 -11.236 -7.963 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.226 -11.869 -9.488 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.316 -12.066 -7.971 1.00 0.00 H new ATOM 512 N LEU A 38 0.033 -9.010 -6.842 1.00 0.00 N ATOM 513 CA LEU A 38 0.408 -9.196 -5.445 1.00 0.00 C ATOM 514 C LEU A 38 -0.453 -10.272 -4.789 1.00 0.00 C ATOM 515 O LEU A 38 -1.644 -10.070 -4.554 1.00 0.00 O ATOM 516 CB LEU A 38 0.268 -7.879 -4.679 1.00 0.00 C ATOM 517 CG LEU A 38 0.961 -6.666 -5.300 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.411 -5.377 -4.709 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.467 -6.748 -5.096 1.00 0.00 C ATOM 0 H LEU A 38 -0.744 -8.365 -6.988 1.00 0.00 H new ATOM 0 HA LEU A 38 1.449 -9.519 -5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.793 -7.653 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.663 -8.023 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 38 0.760 -6.666 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.916 -4.524 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.659 -5.313 -4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.581 -5.369 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.943 -5.876 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.689 -6.774 -4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.849 -7.653 -5.568 1.00 0.00 H new ATOM 531 N TYR A 39 0.160 -11.413 -4.493 1.00 0.00 N ATOM 532 CA TYR A 39 -0.549 -12.520 -3.864 1.00 0.00 C ATOM 533 C TYR A 39 -0.023 -12.774 -2.455 1.00 0.00 C ATOM 534 O TYR A 39 1.063 -12.323 -2.095 1.00 0.00 O ATOM 535 CB TYR A 39 -0.410 -13.788 -4.709 1.00 0.00 C ATOM 536 CG TYR A 39 0.975 -13.983 -5.284 1.00 0.00 C ATOM 537 CD1 TYR A 39 2.051 -14.297 -4.463 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.207 -13.855 -6.648 1.00 0.00 C ATOM 539 CE1 TYR A 39 3.318 -14.475 -4.984 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.470 -14.033 -7.177 1.00 0.00 C ATOM 541 CZ TYR A 39 3.523 -14.343 -6.342 1.00 0.00 C ATOM 542 OH TYR A 39 4.783 -14.521 -6.865 1.00 0.00 O ATOM 0 H TYR A 39 1.146 -11.595 -4.679 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.603 -12.251 -3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.665 -14.653 -4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.131 -13.752 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.894 -14.404 -3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.385 -13.612 -7.306 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.144 -14.716 -4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.633 -13.930 -8.240 1.00 0.00 H new ATOM 0 HH TYR A 39 4.755 -14.394 -7.836 1.00 0.00 H new ATOM 552 N GLY A 40 -0.804 -13.501 -1.661 1.00 0.00 N ATOM 553 CA GLY A 40 -0.401 -13.804 -0.300 1.00 0.00 C ATOM 554 C GLY A 40 -1.520 -13.586 0.698 1.00 0.00 C ATOM 555 O GLY A 40 -2.381 -12.727 0.500 1.00 0.00 O ATOM 0 H GLY A 40 -1.708 -13.885 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.067 -14.840 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.450 -13.180 -0.029 1.00 0.00 H new ATOM 559 N LEU A 41 -1.512 -14.365 1.774 1.00 0.00 N ATOM 560 CA LEU A 41 -2.536 -14.255 2.807 1.00 0.00 C ATOM 561 C LEU A 41 -2.264 -13.062 3.717 1.00 0.00 C ATOM 562 O LEU A 41 -3.142 -12.228 3.943 1.00 0.00 O ATOM 563 CB LEU A 41 -2.594 -15.540 3.635 1.00 0.00 C ATOM 564 CG LEU A 41 -3.962 -15.903 4.216 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.787 -16.674 3.197 1.00 0.00 C ATOM 566 CD2 LEU A 41 -3.800 -16.710 5.495 1.00 0.00 C ATOM 0 H LEU A 41 -0.807 -15.080 1.954 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.497 -14.103 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.256 -16.367 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.884 -15.451 4.457 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.490 -14.980 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.757 -16.924 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.932 -16.061 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.264 -17.591 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.783 -16.960 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.252 -17.627 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.249 -16.122 6.229 1.00 0.00 H new ATOM 578 N ILE A 42 -1.043 -12.986 4.236 1.00 0.00 N ATOM 579 CA ILE A 42 -0.655 -11.893 5.119 1.00 0.00 C ATOM 580 C ILE A 42 0.682 -11.294 4.697 1.00 0.00 C ATOM 581 O ILE A 42 1.607 -12.015 4.321 1.00 0.00 O ATOM 582 CB ILE A 42 -0.556 -12.360 6.583 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.227 -11.178 7.497 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.495 -13.452 6.721 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.445 -11.471 8.965 1.00 0.00 C ATOM 0 H ILE A 42 -0.306 -13.668 4.060 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.432 -11.133 5.040 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.520 -12.770 6.884 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.812 -10.888 7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.842 -10.325 7.210 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.553 -13.772 7.761 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.221 -14.301 6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.464 -13.066 6.405 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.192 -10.589 9.554 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.490 -11.732 9.133 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.190 -12.304 9.268 1.00 0.00 H new ATOM 597 N HIS A 43 0.778 -9.969 4.763 1.00 0.00 N ATOM 598 CA HIS A 43 2.003 -9.272 4.390 1.00 0.00 C ATOM 599 C HIS A 43 2.315 -9.476 2.910 1.00 0.00 C ATOM 600 O HIS A 43 3.455 -9.757 2.540 1.00 0.00 O ATOM 601 CB HIS A 43 3.174 -9.763 5.242 1.00 0.00 C ATOM 602 CG HIS A 43 2.926 -9.662 6.715 1.00 0.00 C ATOM 603 ND1 HIS A 43 3.579 -10.445 7.644 1.00 0.00 N ATOM 604 CD2 HIS A 43 2.091 -8.863 7.420 1.00 0.00 C ATOM 605 CE1 HIS A 43 3.156 -10.133 8.856 1.00 0.00 C ATOM 606 NE2 HIS A 43 2.252 -9.175 8.747 1.00 0.00 N ATOM 0 H HIS A 43 0.022 -9.358 5.071 1.00 0.00 H new ATOM 0 HA HIS A 43 1.855 -8.207 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.387 -10.801 4.988 1.00 0.00 H new ATOM 0 HB3 HIS A 43 4.063 -9.184 4.991 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.422 -8.118 7.014 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.492 -10.584 9.778 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.755 -8.738 9.523 1.00 0.00 H new ATOM 614 N GLN A 44 1.295 -9.333 2.070 1.00 0.00 N ATOM 615 CA GLN A 44 1.461 -9.503 0.631 1.00 0.00 C ATOM 616 C GLN A 44 2.427 -8.466 0.069 1.00 0.00 C ATOM 617 O GLN A 44 3.569 -8.781 -0.263 1.00 0.00 O ATOM 618 CB GLN A 44 0.109 -9.395 -0.076 1.00 0.00 C ATOM 619 CG GLN A 44 -0.954 -10.317 0.499 1.00 0.00 C ATOM 620 CD GLN A 44 -2.338 -10.021 -0.043 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.498 -9.676 -1.214 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.348 -10.153 0.809 1.00 0.00 N ATOM 0 H GLN A 44 0.345 -9.100 2.361 1.00 0.00 H new ATOM 0 HA GLN A 44 1.877 -10.495 0.453 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.243 -8.365 -0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.242 -9.623 -1.134 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.693 -11.351 0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.965 -10.220 1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.169 -10.441 1.771 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.302 -9.966 0.501 1.00 0.00 H new ATOM 631 N GLY A 45 1.961 -7.225 -0.037 1.00 0.00 N ATOM 632 CA GLY A 45 2.796 -6.160 -0.561 1.00 0.00 C ATOM 633 C GLY A 45 2.892 -4.980 0.386 1.00 0.00 C ATOM 634 O GLY A 45 2.445 -5.055 1.530 1.00 0.00 O ATOM 0 H GLY A 45 1.019 -6.938 0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.796 -6.548 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.394 -5.823 -1.516 1.00 0.00 H new ATOM 638 N MET A 46 3.478 -3.887 -0.092 1.00 0.00 N ATOM 639 CA MET A 46 3.631 -2.685 0.721 1.00 0.00 C ATOM 640 C MET A 46 3.022 -1.474 0.021 1.00 0.00 C ATOM 641 O MET A 46 2.945 -1.428 -1.207 1.00 0.00 O ATOM 642 CB MET A 46 5.110 -2.428 1.015 1.00 0.00 C ATOM 643 CG MET A 46 5.886 -3.686 1.371 1.00 0.00 C ATOM 644 SD MET A 46 7.439 -3.329 2.215 1.00 0.00 S ATOM 645 CE MET A 46 6.837 -2.601 3.737 1.00 0.00 C ATOM 0 H MET A 46 3.854 -3.808 -1.037 1.00 0.00 H new ATOM 0 HA MET A 46 3.103 -2.843 1.661 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.570 -1.962 0.144 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.190 -1.716 1.837 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.269 -4.321 2.007 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.093 -4.250 0.462 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.315 -1.634 3.892 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.757 -2.466 3.674 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.072 -3.260 4.573 1.00 0.00 H new ATOM 655 N LYS A 47 2.591 -0.496 0.809 1.00 0.00 N ATOM 656 CA LYS A 47 1.990 0.716 0.266 1.00 0.00 C ATOM 657 C LYS A 47 2.576 1.959 0.929 1.00 0.00 C ATOM 658 O LYS A 47 2.645 2.047 2.156 1.00 0.00 O ATOM 659 CB LYS A 47 0.472 0.689 0.461 1.00 0.00 C ATOM 660 CG LYS A 47 -0.202 2.019 0.171 1.00 0.00 C ATOM 661 CD LYS A 47 -1.644 1.829 -0.269 1.00 0.00 C ATOM 662 CE LYS A 47 -2.549 1.510 0.911 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.747 2.693 1.794 1.00 0.00 N ATOM 0 H LYS A 47 2.647 -0.519 1.827 1.00 0.00 H new ATOM 0 HA LYS A 47 2.213 0.755 -0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.044 -0.075 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.251 0.395 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.172 2.645 1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.350 2.546 -0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.996 2.733 -0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.699 1.022 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.516 1.165 0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.117 0.693 1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.542 2.514 2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.882 2.863 2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.956 3.529 1.212 1.00 0.00 H new ATOM 677 N CYS A 48 2.997 2.918 0.111 1.00 0.00 N ATOM 678 CA CYS A 48 3.576 4.156 0.618 1.00 0.00 C ATOM 679 C CYS A 48 2.509 5.027 1.275 1.00 0.00 C ATOM 680 O CYS A 48 1.312 4.779 1.126 1.00 0.00 O ATOM 681 CB CYS A 48 4.252 4.929 -0.516 1.00 0.00 C ATOM 682 SG CYS A 48 5.478 6.154 0.046 1.00 0.00 S ATOM 0 H CYS A 48 2.948 2.861 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 48 4.322 3.897 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.742 4.220 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.486 5.439 -1.100 1.00 0.00 H new ATOM 0 HG CYS A 48 6.561 6.042 -0.665 1.00 0.00 H new ATOM 687 N ASP A 49 2.951 6.047 2.002 1.00 0.00 N ATOM 688 CA ASP A 49 2.035 6.955 2.682 1.00 0.00 C ATOM 689 C ASP A 49 1.835 8.232 1.871 1.00 0.00 C ATOM 690 O ASP A 49 0.878 8.976 2.089 1.00 0.00 O ATOM 691 CB ASP A 49 2.563 7.299 4.075 1.00 0.00 C ATOM 692 CG ASP A 49 2.210 6.244 5.105 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.003 5.985 5.299 1.00 0.00 O ATOM 694 OD2 ASP A 49 3.139 5.678 5.717 1.00 0.00 O ATOM 0 H ASP A 49 3.938 6.266 2.136 1.00 0.00 H new ATOM 0 HA ASP A 49 1.072 6.453 2.781 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.646 7.412 4.032 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.154 8.260 4.388 1.00 0.00 H new ATOM 699 N THR A 50 2.745 8.481 0.934 1.00 0.00 N ATOM 700 CA THR A 50 2.670 9.668 0.092 1.00 0.00 C ATOM 701 C THR A 50 2.287 9.305 -1.338 1.00 0.00 C ATOM 702 O THR A 50 1.398 9.919 -1.929 1.00 0.00 O ATOM 703 CB THR A 50 4.008 10.430 0.075 1.00 0.00 C ATOM 704 OG1 THR A 50 3.957 11.490 -0.886 1.00 0.00 O ATOM 705 CG2 THR A 50 5.160 9.493 -0.258 1.00 0.00 C ATOM 0 H THR A 50 3.543 7.876 0.739 1.00 0.00 H new ATOM 0 HA THR A 50 1.900 10.310 0.519 1.00 0.00 H new ATOM 0 HB THR A 50 4.175 10.848 1.068 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.811 11.970 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.095 10.054 -0.264 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.215 8.704 0.492 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.996 9.050 -1.240 1.00 0.00 H new ATOM 713 N CYS A 51 2.962 8.302 -1.890 1.00 0.00 N ATOM 714 CA CYS A 51 2.693 7.856 -3.252 1.00 0.00 C ATOM 715 C CYS A 51 1.867 6.573 -3.250 1.00 0.00 C ATOM 716 O CYS A 51 1.503 6.056 -4.306 1.00 0.00 O ATOM 717 CB CYS A 51 4.005 7.630 -4.006 1.00 0.00 C ATOM 718 SG CYS A 51 4.938 6.167 -3.451 1.00 0.00 S ATOM 0 H CYS A 51 3.700 7.782 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 51 2.122 8.635 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.788 7.527 -5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.634 8.513 -3.893 1.00 0.00 H new ATOM 0 HG CYS A 51 5.251 6.302 -2.197 1.00 0.00 H new ATOM 723 N ASP A 52 1.575 6.066 -2.058 1.00 0.00 N ATOM 724 CA ASP A 52 0.790 4.844 -1.918 1.00 0.00 C ATOM 725 C ASP A 52 1.046 3.897 -3.086 1.00 0.00 C ATOM 726 O ASP A 52 0.114 3.474 -3.770 1.00 0.00 O ATOM 727 CB ASP A 52 -0.700 5.177 -1.831 1.00 0.00 C ATOM 728 CG ASP A 52 -1.175 6.015 -3.002 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.836 7.216 -3.047 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.886 5.470 -3.872 1.00 0.00 O ATOM 0 H ASP A 52 1.870 6.482 -1.174 1.00 0.00 H new ATOM 0 HA ASP A 52 1.097 4.347 -0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.275 4.252 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.896 5.712 -0.902 1.00 0.00 H new ATOM 735 N MET A 53 2.315 3.571 -3.310 1.00 0.00 N ATOM 736 CA MET A 53 2.693 2.674 -4.396 1.00 0.00 C ATOM 737 C MET A 53 2.695 1.223 -3.926 1.00 0.00 C ATOM 738 O MET A 53 3.386 0.871 -2.972 1.00 0.00 O ATOM 739 CB MET A 53 4.073 3.049 -4.938 1.00 0.00 C ATOM 740 CG MET A 53 4.265 2.699 -6.405 1.00 0.00 C ATOM 741 SD MET A 53 5.766 3.418 -7.100 1.00 0.00 S ATOM 742 CE MET A 53 6.926 2.074 -6.860 1.00 0.00 C ATOM 0 H MET A 53 3.098 3.914 -2.754 1.00 0.00 H new ATOM 0 HA MET A 53 1.957 2.778 -5.193 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.228 4.120 -4.805 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.836 2.541 -4.349 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.302 1.615 -6.514 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.403 3.048 -6.974 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.940 2.432 -7.039 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.847 1.704 -5.838 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.698 1.267 -7.557 1.00 0.00 H new ATOM 752 N ASN A 54 1.916 0.385 -4.604 1.00 0.00 N ATOM 753 CA ASN A 54 1.828 -1.028 -4.255 1.00 0.00 C ATOM 754 C ASN A 54 2.964 -1.819 -4.898 1.00 0.00 C ATOM 755 O ASN A 54 2.985 -2.020 -6.112 1.00 0.00 O ATOM 756 CB ASN A 54 0.480 -1.601 -4.696 1.00 0.00 C ATOM 757 CG ASN A 54 -0.687 -0.737 -4.255 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.957 -0.601 -3.062 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.384 -0.149 -5.220 1.00 0.00 N ATOM 0 H ASN A 54 1.337 0.660 -5.398 1.00 0.00 H new ATOM 0 HA ASN A 54 1.915 -1.115 -3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.467 -1.698 -5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.362 -2.604 -4.285 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.180 0.444 -4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.124 -0.290 -6.196 1.00 0.00 H new ATOM 766 N VAL A 55 3.907 -2.266 -4.075 1.00 0.00 N ATOM 767 CA VAL A 55 5.045 -3.036 -4.562 1.00 0.00 C ATOM 768 C VAL A 55 5.324 -4.234 -3.661 1.00 0.00 C ATOM 769 O VAL A 55 5.122 -4.173 -2.448 1.00 0.00 O ATOM 770 CB VAL A 55 6.314 -2.168 -4.650 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.134 -1.063 -5.680 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.658 -1.587 -3.287 1.00 0.00 C ATOM 0 H VAL A 55 3.905 -2.108 -3.067 1.00 0.00 H new ATOM 0 HA VAL A 55 4.785 -3.388 -5.560 1.00 0.00 H new ATOM 0 HB VAL A 55 7.143 -2.799 -4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.041 -0.460 -5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.939 -1.505 -6.657 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.293 -0.432 -5.393 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.557 -0.977 -3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.831 -0.970 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.832 -2.398 -2.579 1.00 0.00 H new ATOM 782 N HIS A 56 5.790 -5.324 -4.262 1.00 0.00 N ATOM 783 CA HIS A 56 6.098 -6.538 -3.514 1.00 0.00 C ATOM 784 C HIS A 56 7.082 -6.245 -2.385 1.00 0.00 C ATOM 785 O HIS A 56 8.048 -5.503 -2.566 1.00 0.00 O ATOM 786 CB HIS A 56 6.675 -7.604 -4.445 1.00 0.00 C ATOM 787 CG HIS A 56 5.653 -8.234 -5.340 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.577 -7.978 -6.693 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.663 -9.116 -5.070 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.582 -8.673 -7.215 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.012 -9.373 -6.251 1.00 0.00 N ATOM 0 H HIS A 56 5.963 -5.392 -5.265 1.00 0.00 H new ATOM 0 HA HIS A 56 5.171 -6.911 -3.078 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.456 -7.155 -5.059 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.149 -8.381 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.428 -9.539 -4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.285 -8.669 -8.253 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.217 -10.002 -6.365 1.00 0.00 H new ATOM 799 N LYS A 57 6.829 -6.831 -1.220 1.00 0.00 N ATOM 800 CA LYS A 57 7.692 -6.634 -0.061 1.00 0.00 C ATOM 801 C LYS A 57 9.160 -6.802 -0.441 1.00 0.00 C ATOM 802 O LYS A 57 10.045 -6.250 0.212 1.00 0.00 O ATOM 803 CB LYS A 57 7.325 -7.622 1.048 1.00 0.00 C ATOM 804 CG LYS A 57 7.549 -7.077 2.448 1.00 0.00 C ATOM 805 CD LYS A 57 8.970 -7.330 2.924 1.00 0.00 C ATOM 806 CE LYS A 57 9.125 -7.020 4.405 1.00 0.00 C ATOM 807 NZ LYS A 57 10.547 -7.092 4.841 1.00 0.00 N ATOM 0 H LYS A 57 6.033 -7.447 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 57 7.543 -5.617 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.277 -7.903 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.914 -8.531 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.346 -6.006 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.845 -7.543 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.237 -8.370 2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.663 -6.716 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.732 -6.024 4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.530 -7.724 4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.610 -6.874 5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.915 -8.049 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.110 -6.403 4.303 1.00 0.00 H new ATOM 821 N GLN A 58 9.409 -7.565 -1.500 1.00 0.00 N ATOM 822 CA GLN A 58 10.770 -7.804 -1.966 1.00 0.00 C ATOM 823 C GLN A 58 11.163 -6.793 -3.038 1.00 0.00 C ATOM 824 O GLN A 58 12.328 -6.406 -3.144 1.00 0.00 O ATOM 825 CB GLN A 58 10.901 -9.225 -2.516 1.00 0.00 C ATOM 826 CG GLN A 58 10.005 -9.500 -3.712 1.00 0.00 C ATOM 827 CD GLN A 58 10.239 -10.871 -4.315 1.00 0.00 C ATOM 828 OE1 GLN A 58 10.991 -11.018 -5.279 1.00 0.00 O ATOM 829 NE2 GLN A 58 9.595 -11.885 -3.748 1.00 0.00 N ATOM 0 H GLN A 58 8.687 -8.028 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 58 11.444 -7.687 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.938 -9.401 -2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.664 -9.935 -1.724 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.962 -9.415 -3.407 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.177 -8.739 -4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.981 -11.717 -2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.714 -12.831 -4.110 1.00 0.00 H new ATOM 838 N CYS A 59 10.186 -6.369 -3.832 1.00 0.00 N ATOM 839 CA CYS A 59 10.429 -5.403 -4.897 1.00 0.00 C ATOM 840 C CYS A 59 10.970 -4.094 -4.330 1.00 0.00 C ATOM 841 O CYS A 59 11.742 -3.393 -4.985 1.00 0.00 O ATOM 842 CB CYS A 59 9.141 -5.140 -5.679 1.00 0.00 C ATOM 843 SG CYS A 59 8.866 -6.288 -7.066 1.00 0.00 S ATOM 0 H CYS A 59 9.217 -6.679 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 59 11.176 -5.822 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.294 -5.203 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.164 -4.121 -6.064 1.00 0.00 H new ATOM 0 HG CYS A 59 8.039 -5.753 -7.914 1.00 0.00 H new ATOM 848 N VAL A 60 10.560 -3.769 -3.108 1.00 0.00 N ATOM 849 CA VAL A 60 11.003 -2.545 -2.452 1.00 0.00 C ATOM 850 C VAL A 60 12.525 -2.454 -2.430 1.00 0.00 C ATOM 851 O VAL A 60 13.091 -1.363 -2.364 1.00 0.00 O ATOM 852 CB VAL A 60 10.473 -2.458 -1.009 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.984 -2.766 -0.968 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.247 -3.401 -0.100 1.00 0.00 C ATOM 0 H VAL A 60 9.921 -4.337 -2.552 1.00 0.00 H new ATOM 0 HA VAL A 60 10.600 -1.713 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 60 10.619 -1.440 -0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.627 -2.700 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.447 -2.047 -1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.810 -3.773 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.859 -3.327 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.135 -4.425 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.302 -3.128 -0.107 1.00 0.00 H new ATOM 864 N ILE A 61 13.182 -3.608 -2.485 1.00 0.00 N ATOM 865 CA ILE A 61 14.639 -3.659 -2.472 1.00 0.00 C ATOM 866 C ILE A 61 15.223 -2.977 -3.704 1.00 0.00 C ATOM 867 O ILE A 61 16.317 -2.416 -3.656 1.00 0.00 O ATOM 868 CB ILE A 61 15.151 -5.110 -2.411 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.663 -5.130 -2.174 1.00 0.00 C ATOM 870 CG2 ILE A 61 14.799 -5.850 -3.692 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.045 -5.174 -0.711 1.00 0.00 C ATOM 0 H ILE A 61 12.728 -4.520 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 61 14.966 -3.130 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 61 14.665 -5.617 -1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.090 -5.996 -2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.106 -4.245 -2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.168 -6.874 -3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.717 -5.861 -3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.260 -5.346 -4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.131 -5.186 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.648 -4.294 -0.205 1.00 0.00 H new ATOM 0 HD13 ILE A 61 16.632 -6.073 -0.254 1.00 0.00 H new ATOM 883 N ASN A 62 14.485 -3.028 -4.808 1.00 0.00 N ATOM 884 CA ASN A 62 14.929 -2.414 -6.054 1.00 0.00 C ATOM 885 C ASN A 62 14.315 -1.029 -6.228 1.00 0.00 C ATOM 886 O ASN A 62 14.973 -0.100 -6.696 1.00 0.00 O ATOM 887 CB ASN A 62 14.559 -3.301 -7.245 1.00 0.00 C ATOM 888 CG ASN A 62 15.304 -4.622 -7.236 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.360 -4.756 -7.854 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.755 -5.606 -6.532 1.00 0.00 N ATOM 0 H ASN A 62 13.577 -3.488 -4.865 1.00 0.00 H new ATOM 0 HA ASN A 62 16.013 -2.308 -6.011 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.486 -3.492 -7.233 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.778 -2.770 -8.172 1.00 0.00 H new ATOM 0 HD21 ASN A 62 15.211 -6.518 -6.488 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.878 -5.450 -6.035 1.00 0.00 H new ATOM 897 N VAL A 63 13.048 -0.897 -5.846 1.00 0.00 N ATOM 898 CA VAL A 63 12.345 0.375 -5.957 1.00 0.00 C ATOM 899 C VAL A 63 13.265 1.543 -5.623 1.00 0.00 C ATOM 900 O VAL A 63 13.956 1.550 -4.604 1.00 0.00 O ATOM 901 CB VAL A 63 11.117 0.421 -5.027 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.537 1.826 -4.977 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.068 -0.582 -5.481 1.00 0.00 C ATOM 0 H VAL A 63 12.488 -1.656 -5.457 1.00 0.00 H new ATOM 0 HA VAL A 63 12.012 0.463 -6.991 1.00 0.00 H new ATOM 0 HB VAL A 63 11.435 0.149 -4.020 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.671 1.839 -4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.291 2.518 -4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.233 2.130 -5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.208 -0.536 -4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.752 -0.344 -6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.491 -1.586 -5.459 1.00 0.00 H new ATOM 913 N PRO A 64 13.277 2.557 -6.501 1.00 0.00 N ATOM 914 CA PRO A 64 14.108 3.751 -6.320 1.00 0.00 C ATOM 915 C PRO A 64 13.624 4.625 -5.168 1.00 0.00 C ATOM 916 O PRO A 64 12.479 5.075 -5.156 1.00 0.00 O ATOM 917 CB PRO A 64 13.959 4.492 -7.652 1.00 0.00 C ATOM 918 CG PRO A 64 12.646 4.040 -8.192 1.00 0.00 C ATOM 919 CD PRO A 64 12.479 2.617 -7.737 1.00 0.00 C ATOM 0 HA PRO A 64 15.138 3.497 -6.071 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.977 5.572 -7.508 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.773 4.247 -8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.835 4.666 -7.821 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.628 4.107 -9.280 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.433 2.375 -7.552 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.842 1.911 -8.484 1.00 0.00 H new ATOM 927 N SER A 65 14.505 4.862 -4.201 1.00 0.00 N ATOM 928 CA SER A 65 14.166 5.680 -3.042 1.00 0.00 C ATOM 929 C SER A 65 13.357 6.904 -3.459 1.00 0.00 C ATOM 930 O SER A 65 12.615 7.475 -2.658 1.00 0.00 O ATOM 931 CB SER A 65 15.437 6.119 -2.312 1.00 0.00 C ATOM 932 OG SER A 65 16.231 6.960 -3.131 1.00 0.00 O ATOM 0 H SER A 65 15.458 4.499 -4.197 1.00 0.00 H new ATOM 0 HA SER A 65 13.558 5.077 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.170 6.645 -1.395 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.014 5.241 -2.019 1.00 0.00 H new ATOM 0 HG SER A 65 17.036 7.228 -2.641 1.00 0.00 H new ATOM 938 N LEU A 66 13.505 7.303 -4.718 1.00 0.00 N ATOM 939 CA LEU A 66 12.788 8.459 -5.243 1.00 0.00 C ATOM 940 C LEU A 66 11.311 8.401 -4.869 1.00 0.00 C ATOM 941 O LEU A 66 10.662 7.365 -5.019 1.00 0.00 O ATOM 942 CB LEU A 66 12.939 8.530 -6.764 1.00 0.00 C ATOM 943 CG LEU A 66 14.293 9.013 -7.283 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.416 10.521 -7.130 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.427 8.308 -6.552 1.00 0.00 C ATOM 0 H LEU A 66 14.115 6.843 -5.394 1.00 0.00 H new ATOM 0 HA LEU A 66 13.220 9.356 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.748 7.538 -7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.166 9.191 -7.155 1.00 0.00 H new ATOM 0 HG LEU A 66 14.362 8.768 -8.343 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.386 10.847 -7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.625 11.010 -7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.325 10.789 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.383 8.664 -6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.361 8.522 -5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.350 7.233 -6.712 1.00 0.00 H new ATOM 957 N CYS A 67 10.784 9.520 -4.384 1.00 0.00 N ATOM 958 CA CYS A 67 9.382 9.598 -3.990 1.00 0.00 C ATOM 959 C CYS A 67 8.906 11.047 -3.958 1.00 0.00 C ATOM 960 O CYS A 67 9.695 11.966 -3.741 1.00 0.00 O ATOM 961 CB CYS A 67 9.180 8.952 -2.618 1.00 0.00 C ATOM 962 SG CYS A 67 7.434 8.692 -2.169 1.00 0.00 S ATOM 0 H CYS A 67 11.307 10.386 -4.254 1.00 0.00 H new ATOM 0 HA CYS A 67 8.792 9.057 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.695 7.992 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.649 9.579 -1.860 1.00 0.00 H new ATOM 0 HG CYS A 67 6.943 7.720 -2.879 1.00 0.00 H new