USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 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 25 TYR OH : rot 40:sc= -0.637 USER MOD Set 1.2: A 54 ASN : amide:sc= -0.022 X(o=-0.66,f=-0.64) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -5.33! C(o=-14!,f=-18!) USER MOD Set 2.2: A 48 CYS SG : rot 132:sc= -2.19! USER MOD Set 2.3: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 51 CYS SG : rot -66:sc= -2.3 USER MOD Set 2.5: A 67 CYS SG : rot 138:sc= -4.56! USER MOD Set 3.1: A 31 CYS SG : rot 150:sc= -0.796 USER MOD Set 3.2: A 33 HIS : no HD1:sc= -1.39 K(o=-4.2,f=-2.3) USER MOD Set 3.3: A 34 CYS SG : rot -44:sc= 1.08 USER MOD Set 3.4: A 36 SER OG : rot 86:sc= 0.22 USER MOD Set 3.5: A 56 HIS : no HD1:sc= -2.59 K(o=-4.2,f=-3!) USER MOD Set 3.6: A 59 CYS SG : rot 138:sc= -0.683 USER MOD Single : A 16 SER OG : rot 180:sc= -0.735 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-0.97) USER MOD Single : A 24 THR OG1 : rot 150:sc= 0.964 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 170:sc= 0.0772 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -4.44! C(o=-4.4!,f=-4.4!) USER MOD Single : A 44 GLN : amide:sc= -0.273 K(o=-0.27,f=-1.7) USER MOD Single : A 46 MET CE :methyl 155:sc= -0.241 (180deg=-0.725) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.1 X(o=-0.1,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.314 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.627 12.590 0.026 1.00 0.00 N ATOM 176 CA SER A 16 12.193 11.835 -1.145 1.00 0.00 C ATOM 177 C SER A 16 12.005 10.361 -0.801 1.00 0.00 C ATOM 178 O SER A 16 11.308 9.631 -1.506 1.00 0.00 O ATOM 179 CB SER A 16 13.210 11.982 -2.278 1.00 0.00 C ATOM 180 OG SER A 16 14.367 11.203 -2.028 1.00 0.00 O ATOM 0 HA SER A 16 11.235 12.238 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.757 11.674 -3.220 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.490 13.030 -2.386 1.00 0.00 H new ATOM 0 HG SER A 16 15.001 11.313 -2.767 1.00 0.00 H new ATOM 186 N LYS A 17 12.633 9.929 0.287 1.00 0.00 N ATOM 187 CA LYS A 17 12.536 8.542 0.727 1.00 0.00 C ATOM 188 C LYS A 17 11.089 8.061 0.696 1.00 0.00 C ATOM 189 O LYS A 17 10.161 8.838 0.923 1.00 0.00 O ATOM 190 CB LYS A 17 13.104 8.393 2.141 1.00 0.00 C ATOM 191 CG LYS A 17 14.586 8.063 2.169 1.00 0.00 C ATOM 192 CD LYS A 17 14.823 6.562 2.171 1.00 0.00 C ATOM 193 CE LYS A 17 16.268 6.226 2.508 1.00 0.00 C ATOM 194 NZ LYS A 17 16.581 4.794 2.245 1.00 0.00 N ATOM 0 H LYS A 17 13.215 10.520 0.881 1.00 0.00 H new ATOM 0 HA LYS A 17 13.119 7.928 0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.936 9.319 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.556 7.609 2.663 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.075 8.508 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.042 8.505 3.055 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.160 6.089 2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.572 6.152 1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.934 6.857 1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.458 6.452 3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.575 4.606 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.963 4.191 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.424 4.584 1.239 1.00 0.00 H new ATOM 208 N HIS A 18 10.903 6.775 0.416 1.00 0.00 N ATOM 209 CA HIS A 18 9.568 6.190 0.357 1.00 0.00 C ATOM 210 C HIS A 18 9.029 5.926 1.760 1.00 0.00 C ATOM 211 O HIS A 18 9.748 6.065 2.750 1.00 0.00 O ATOM 212 CB HIS A 18 9.593 4.889 -0.445 1.00 0.00 C ATOM 213 CG HIS A 18 9.383 5.088 -1.915 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.139 5.280 -2.478 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.268 5.126 -2.939 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.267 5.425 -3.785 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.549 5.336 -4.090 1.00 0.00 N ATOM 0 H HIS A 18 11.660 6.118 0.226 1.00 0.00 H new ATOM 0 HA HIS A 18 8.908 6.901 -0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.550 4.393 -0.287 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.821 4.221 -0.063 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.339 5.012 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.461 5.588 -4.485 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.941 5.411 -5.028 1.00 0.00 H new ATOM 225 N LYS A 19 7.758 5.546 1.838 1.00 0.00 N ATOM 226 CA LYS A 19 7.121 5.262 3.119 1.00 0.00 C ATOM 227 C LYS A 19 6.329 3.961 3.055 1.00 0.00 C ATOM 228 O LYS A 19 5.207 3.880 3.557 1.00 0.00 O ATOM 229 CB LYS A 19 6.198 6.415 3.519 1.00 0.00 C ATOM 230 CG LYS A 19 6.883 7.771 3.522 1.00 0.00 C ATOM 231 CD LYS A 19 7.396 8.133 4.906 1.00 0.00 C ATOM 232 CE LYS A 19 8.532 9.141 4.833 1.00 0.00 C ATOM 233 NZ LYS A 19 9.288 9.219 6.114 1.00 0.00 N ATOM 0 H LYS A 19 7.148 5.428 1.029 1.00 0.00 H new ATOM 0 HA LYS A 19 7.903 5.154 3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.352 6.447 2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.795 6.219 4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.713 7.762 2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.183 8.534 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.581 8.544 5.501 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.739 7.232 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.211 8.865 4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.130 10.124 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.054 9.917 6.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.646 9.507 6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.693 8.287 6.335 1.00 0.00 H new ATOM 247 N PHE A 20 6.920 2.943 2.437 1.00 0.00 N ATOM 248 CA PHE A 20 6.269 1.644 2.309 1.00 0.00 C ATOM 249 C PHE A 20 6.057 1.005 3.678 1.00 0.00 C ATOM 250 O PHE A 20 6.916 1.090 4.556 1.00 0.00 O ATOM 251 CB PHE A 20 7.104 0.717 1.424 1.00 0.00 C ATOM 252 CG PHE A 20 7.344 1.260 0.045 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.285 1.493 -0.817 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.630 1.538 -0.390 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.503 1.994 -2.087 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.854 2.039 -1.658 1.00 0.00 C ATOM 257 CZ PHE A 20 7.789 2.266 -2.508 1.00 0.00 C ATOM 0 H PHE A 20 7.848 2.993 2.017 1.00 0.00 H new ATOM 0 HA PHE A 20 5.295 1.797 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.064 0.535 1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.600 -0.246 1.344 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.277 1.281 -0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.467 1.361 0.270 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.668 2.172 -2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.861 2.253 -1.984 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.962 2.656 -3.500 1.00 0.00 H new ATOM 267 N LYS A 21 4.906 0.365 3.854 1.00 0.00 N ATOM 268 CA LYS A 21 4.579 -0.291 5.115 1.00 0.00 C ATOM 269 C LYS A 21 3.926 -1.647 4.869 1.00 0.00 C ATOM 270 O LYS A 21 2.915 -1.743 4.172 1.00 0.00 O ATOM 271 CB LYS A 21 3.646 0.593 5.946 1.00 0.00 C ATOM 272 CG LYS A 21 4.378 1.597 6.820 1.00 0.00 C ATOM 273 CD LYS A 21 4.663 1.030 8.200 1.00 0.00 C ATOM 274 CE LYS A 21 5.949 0.217 8.214 1.00 0.00 C ATOM 275 NZ LYS A 21 6.555 0.160 9.573 1.00 0.00 N ATOM 0 H LYS A 21 4.183 0.286 3.139 1.00 0.00 H new ATOM 0 HA LYS A 21 5.506 -0.449 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.974 1.129 5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.025 -0.042 6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.315 1.882 6.342 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.780 2.503 6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.738 1.844 8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.830 0.401 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.743 -0.795 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.663 0.655 7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.429 -0.403 9.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.776 1.124 9.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.884 -0.281 10.234 1.00 0.00 H new ATOM 289 N ILE A 22 4.508 -2.692 5.447 1.00 0.00 N ATOM 290 CA ILE A 22 3.981 -4.042 5.293 1.00 0.00 C ATOM 291 C ILE A 22 2.534 -4.125 5.768 1.00 0.00 C ATOM 292 O ILE A 22 2.259 -4.083 6.968 1.00 0.00 O ATOM 293 CB ILE A 22 4.824 -5.069 6.072 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.402 -6.493 5.703 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.686 -4.840 7.570 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.793 -6.894 4.298 1.00 0.00 C ATOM 0 H ILE A 22 5.345 -2.630 6.027 1.00 0.00 H new ATOM 0 HA ILE A 22 4.027 -4.278 4.230 1.00 0.00 H new ATOM 0 HB ILE A 22 5.871 -4.939 5.800 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.851 -7.191 6.410 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.321 -6.582 5.810 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.287 -5.573 8.107 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.031 -3.836 7.818 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.641 -4.946 7.860 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.462 -7.915 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.323 -6.219 3.583 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.876 -6.837 4.192 1.00 0.00 H new ATOM 308 N HIS A 23 1.611 -4.243 4.818 1.00 0.00 N ATOM 309 CA HIS A 23 0.191 -4.335 5.140 1.00 0.00 C ATOM 310 C HIS A 23 -0.508 -5.339 4.229 1.00 0.00 C ATOM 311 O HIS A 23 0.002 -5.689 3.164 1.00 0.00 O ATOM 312 CB HIS A 23 -0.472 -2.963 5.010 1.00 0.00 C ATOM 313 CG HIS A 23 -1.917 -2.957 5.403 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.346 -3.166 6.696 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.035 -2.764 4.664 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.665 -3.103 6.736 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.108 -2.859 5.515 1.00 0.00 N ATOM 0 H HIS A 23 1.821 -4.277 3.820 1.00 0.00 H new ATOM 0 HA HIS A 23 0.098 -4.679 6.170 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.068 -2.247 5.630 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.383 -2.622 3.979 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.075 -2.571 3.602 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.277 -3.229 7.617 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.087 -2.758 5.248 1.00 0.00 H new ATOM 325 N THR A 24 -1.680 -5.801 4.654 1.00 0.00 N ATOM 326 CA THR A 24 -2.449 -6.766 3.879 1.00 0.00 C ATOM 327 C THR A 24 -3.541 -6.076 3.069 1.00 0.00 C ATOM 328 O THR A 24 -4.132 -5.093 3.517 1.00 0.00 O ATOM 329 CB THR A 24 -3.094 -7.830 4.787 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.148 -8.279 5.763 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.586 -9.014 3.968 1.00 0.00 C ATOM 0 H THR A 24 -2.117 -5.522 5.532 1.00 0.00 H new ATOM 0 HA THR A 24 -1.750 -7.254 3.200 1.00 0.00 H new ATOM 0 HB THR A 24 -3.948 -7.377 5.291 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.621 -8.545 6.579 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.038 -9.752 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.327 -8.673 3.245 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.746 -9.466 3.440 1.00 0.00 H new ATOM 339 N TYR A 25 -3.804 -6.597 1.876 1.00 0.00 N ATOM 340 CA TYR A 25 -4.825 -6.029 1.003 1.00 0.00 C ATOM 341 C TYR A 25 -6.078 -6.899 0.992 1.00 0.00 C ATOM 342 O TYR A 25 -6.039 -8.068 1.374 1.00 0.00 O ATOM 343 CB TYR A 25 -4.283 -5.880 -0.420 1.00 0.00 C ATOM 344 CG TYR A 25 -3.081 -4.967 -0.517 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.859 -5.334 0.033 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.168 -3.737 -1.157 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.759 -4.503 -0.053 1.00 0.00 C ATOM 348 CE2 TYR A 25 -2.073 -2.900 -1.249 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.871 -3.288 -0.695 1.00 0.00 C ATOM 350 OH TYR A 25 0.222 -2.456 -0.783 1.00 0.00 O ATOM 0 H TYR A 25 -3.325 -7.411 1.491 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.091 -5.045 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.013 -6.864 -0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.074 -5.495 -1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.768 -6.285 0.536 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.108 -3.430 -1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.184 -4.803 0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.158 -1.948 -1.752 1.00 0.00 H new ATOM 0 HH TYR A 25 1.025 -2.989 -0.959 1.00 0.00 H new ATOM 360 N GLY A 26 -7.190 -6.319 0.551 1.00 0.00 N ATOM 361 CA GLY A 26 -8.440 -7.054 0.498 1.00 0.00 C ATOM 362 C GLY A 26 -8.824 -7.444 -0.916 1.00 0.00 C ATOM 363 O GLY A 26 -9.717 -8.266 -1.120 1.00 0.00 O ATOM 0 H GLY A 26 -7.247 -5.353 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.356 -7.953 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.234 -6.446 0.932 1.00 0.00 H new ATOM 367 N SER A 27 -8.149 -6.850 -1.896 1.00 0.00 N ATOM 368 CA SER A 27 -8.429 -7.135 -3.298 1.00 0.00 C ATOM 369 C SER A 27 -7.139 -7.415 -4.063 1.00 0.00 C ATOM 370 O SER A 27 -6.042 -7.055 -3.634 1.00 0.00 O ATOM 371 CB SER A 27 -9.172 -5.962 -3.941 1.00 0.00 C ATOM 372 OG SER A 27 -8.273 -5.092 -4.605 1.00 0.00 O ATOM 0 H SER A 27 -7.405 -6.169 -1.744 1.00 0.00 H new ATOM 0 HA SER A 27 -9.059 -8.023 -3.344 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.909 -6.339 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.719 -5.410 -3.176 1.00 0.00 H new ATOM 0 HG SER A 27 -8.772 -4.352 -5.009 1.00 0.00 H new ATOM 378 N PRO A 28 -7.271 -8.074 -5.224 1.00 0.00 N ATOM 379 CA PRO A 28 -6.128 -8.417 -6.074 1.00 0.00 C ATOM 380 C PRO A 28 -5.503 -7.189 -6.729 1.00 0.00 C ATOM 381 O PRO A 28 -6.036 -6.651 -7.700 1.00 0.00 O ATOM 382 CB PRO A 28 -6.738 -9.336 -7.135 1.00 0.00 C ATOM 383 CG PRO A 28 -8.175 -8.947 -7.193 1.00 0.00 C ATOM 384 CD PRO A 28 -8.548 -8.533 -5.796 1.00 0.00 C ATOM 0 HA PRO A 28 -5.321 -8.877 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.252 -9.202 -8.102 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.623 -10.385 -6.863 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.330 -8.129 -7.897 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.792 -9.780 -7.531 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.296 -7.740 -5.798 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.967 -9.364 -5.229 1.00 0.00 H new ATOM 392 N THR A 29 -4.369 -6.750 -6.192 1.00 0.00 N ATOM 393 CA THR A 29 -3.672 -5.586 -6.723 1.00 0.00 C ATOM 394 C THR A 29 -2.490 -6.002 -7.592 1.00 0.00 C ATOM 395 O THR A 29 -1.955 -7.101 -7.445 1.00 0.00 O ATOM 396 CB THR A 29 -3.167 -4.669 -5.593 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.907 -4.919 -4.393 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.303 -3.205 -5.983 1.00 0.00 C ATOM 0 H THR A 29 -3.914 -7.184 -5.389 1.00 0.00 H new ATOM 0 HA THR A 29 -4.391 -5.037 -7.331 1.00 0.00 H new ATOM 0 HB THR A 29 -2.113 -4.886 -5.422 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.481 -4.454 -3.643 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.940 -2.577 -5.170 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.716 -3.012 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.351 -2.976 -6.179 1.00 0.00 H new ATOM 406 N PHE A 30 -2.086 -5.116 -8.496 1.00 0.00 N ATOM 407 CA PHE A 30 -0.966 -5.391 -9.388 1.00 0.00 C ATOM 408 C PHE A 30 0.238 -4.523 -9.034 1.00 0.00 C ATOM 409 O PHE A 30 0.105 -3.322 -8.800 1.00 0.00 O ATOM 410 CB PHE A 30 -1.374 -5.148 -10.843 1.00 0.00 C ATOM 411 CG PHE A 30 -2.263 -6.221 -11.403 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.752 -7.471 -11.714 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.610 -5.980 -11.620 1.00 0.00 C ATOM 414 CE1 PHE A 30 -2.567 -8.461 -12.230 1.00 0.00 C ATOM 415 CE2 PHE A 30 -4.430 -6.966 -12.135 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.908 -8.207 -12.441 1.00 0.00 C ATOM 0 H PHE A 30 -2.517 -4.202 -8.630 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.685 -6.437 -9.266 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.887 -4.189 -10.913 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.476 -5.074 -11.456 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.704 -7.674 -11.551 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.024 -5.011 -11.384 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.156 -9.431 -12.468 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.479 -6.766 -12.298 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.547 -8.978 -12.845 1.00 0.00 H new ATOM 426 N CYS A 31 1.414 -5.141 -8.996 1.00 0.00 N ATOM 427 CA CYS A 31 2.643 -4.427 -8.670 1.00 0.00 C ATOM 428 C CYS A 31 2.983 -3.406 -9.752 1.00 0.00 C ATOM 429 O CYS A 31 2.573 -3.548 -10.904 1.00 0.00 O ATOM 430 CB CYS A 31 3.801 -5.413 -8.501 1.00 0.00 C ATOM 431 SG CYS A 31 5.402 -4.624 -8.139 1.00 0.00 S ATOM 0 H CYS A 31 1.542 -6.135 -9.187 1.00 0.00 H new ATOM 0 HA CYS A 31 2.487 -3.896 -7.731 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.559 -6.106 -7.695 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.897 -6.004 -9.412 1.00 0.00 H new ATOM 0 HG CYS A 31 6.126 -5.424 -7.414 1.00 0.00 H new ATOM 436 N ASP A 32 3.734 -2.378 -9.372 1.00 0.00 N ATOM 437 CA ASP A 32 4.131 -1.334 -10.309 1.00 0.00 C ATOM 438 C ASP A 32 5.590 -1.501 -10.723 1.00 0.00 C ATOM 439 O ASP A 32 5.969 -1.168 -11.846 1.00 0.00 O ATOM 440 CB ASP A 32 3.918 0.047 -9.687 1.00 0.00 C ATOM 441 CG ASP A 32 3.597 1.106 -10.724 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.700 0.866 -11.558 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.244 2.174 -10.701 1.00 0.00 O ATOM 0 H ASP A 32 4.080 -2.246 -8.422 1.00 0.00 H new ATOM 0 HA ASP A 32 3.508 -1.422 -11.199 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.106 -0.006 -8.962 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.815 0.338 -9.140 1.00 0.00 H new ATOM 448 N HIS A 33 6.404 -2.016 -9.807 1.00 0.00 N ATOM 449 CA HIS A 33 7.822 -2.226 -10.077 1.00 0.00 C ATOM 450 C HIS A 33 8.019 -3.292 -11.150 1.00 0.00 C ATOM 451 O HIS A 33 8.450 -2.994 -12.265 1.00 0.00 O ATOM 452 CB HIS A 33 8.551 -2.635 -8.796 1.00 0.00 C ATOM 453 CG HIS A 33 10.009 -2.908 -8.999 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.977 -1.930 -8.916 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.663 -4.060 -9.280 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.163 -2.467 -9.140 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.000 -3.759 -9.363 1.00 0.00 N ATOM 0 H HIS A 33 6.106 -2.295 -8.872 1.00 0.00 H new ATOM 0 HA HIS A 33 8.240 -1.288 -10.441 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.437 -1.844 -8.055 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.076 -3.527 -8.386 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.216 -5.034 -9.414 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.105 -1.940 -9.141 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.746 -4.425 -9.564 1.00 0.00 H new ATOM 465 N CYS A 34 7.701 -4.536 -10.807 1.00 0.00 N ATOM 466 CA CYS A 34 7.844 -5.648 -11.740 1.00 0.00 C ATOM 467 C CYS A 34 6.616 -5.765 -12.639 1.00 0.00 C ATOM 468 O CYS A 34 6.734 -5.988 -13.843 1.00 0.00 O ATOM 469 CB CYS A 34 8.058 -6.957 -10.978 1.00 0.00 C ATOM 470 SG CYS A 34 6.647 -7.450 -9.937 1.00 0.00 S ATOM 0 H CYS A 34 7.342 -4.800 -9.889 1.00 0.00 H new ATOM 0 HA CYS A 34 8.715 -5.454 -12.367 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.263 -7.753 -11.694 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.943 -6.859 -10.349 1.00 0.00 H new ATOM 0 HG CYS A 34 6.204 -6.415 -9.287 1.00 0.00 H new ATOM 475 N GLY A 35 5.437 -5.612 -12.043 1.00 0.00 N ATOM 476 CA GLY A 35 4.204 -5.703 -12.804 1.00 0.00 C ATOM 477 C GLY A 35 3.491 -7.024 -12.595 1.00 0.00 C ATOM 478 O GLY A 35 2.750 -7.482 -13.465 1.00 0.00 O ATOM 0 H GLY A 35 5.314 -5.427 -11.048 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.542 -4.887 -12.516 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.424 -5.576 -13.864 1.00 0.00 H new ATOM 482 N SER A 36 3.716 -7.640 -11.438 1.00 0.00 N ATOM 483 CA SER A 36 3.093 -8.919 -11.120 1.00 0.00 C ATOM 484 C SER A 36 2.067 -8.760 -10.001 1.00 0.00 C ATOM 485 O SER A 36 2.280 -8.008 -9.049 1.00 0.00 O ATOM 486 CB SER A 36 4.156 -9.940 -10.711 1.00 0.00 C ATOM 487 OG SER A 36 5.190 -10.014 -11.677 1.00 0.00 O ATOM 0 H SER A 36 4.325 -7.274 -10.706 1.00 0.00 H new ATOM 0 HA SER A 36 2.580 -9.277 -12.012 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.577 -9.664 -9.744 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.696 -10.921 -10.591 1.00 0.00 H new ATOM 0 HG SER A 36 5.865 -9.329 -11.487 1.00 0.00 H new ATOM 493 N LEU A 37 0.953 -9.474 -10.123 1.00 0.00 N ATOM 494 CA LEU A 37 -0.107 -9.414 -9.123 1.00 0.00 C ATOM 495 C LEU A 37 0.445 -9.682 -7.727 1.00 0.00 C ATOM 496 O LEU A 37 1.425 -10.410 -7.564 1.00 0.00 O ATOM 497 CB LEU A 37 -1.205 -10.427 -9.453 1.00 0.00 C ATOM 498 CG LEU A 37 -2.517 -10.270 -8.684 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.469 -9.352 -9.435 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.161 -11.628 -8.444 1.00 0.00 C ATOM 0 H LEU A 37 0.761 -10.101 -10.904 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.531 -8.410 -9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.422 -10.363 -10.519 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.816 -11.428 -9.267 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.297 -9.819 -7.717 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.397 -9.252 -8.873 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.010 -8.371 -9.555 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.683 -9.774 -10.417 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.094 -11.497 -7.895 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.367 -12.107 -9.401 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.484 -12.254 -7.863 1.00 0.00 H new ATOM 512 N LEU A 38 -0.191 -9.091 -6.721 1.00 0.00 N ATOM 513 CA LEU A 38 0.235 -9.267 -5.337 1.00 0.00 C ATOM 514 C LEU A 38 -0.609 -10.329 -4.639 1.00 0.00 C ATOM 515 O LEU A 38 -1.674 -10.033 -4.097 1.00 0.00 O ATOM 516 CB LEU A 38 0.137 -7.942 -4.580 1.00 0.00 C ATOM 517 CG LEU A 38 0.891 -6.761 -5.193 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.511 -5.465 -4.495 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.393 -6.990 -5.116 1.00 0.00 C ATOM 0 H LEU A 38 -1.004 -8.486 -6.838 1.00 0.00 H new ATOM 0 HA LEU A 38 1.273 -9.599 -5.341 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.916 -7.671 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.508 -8.097 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 38 0.609 -6.680 -6.243 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.057 -4.636 -4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.560 -5.294 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.763 -5.534 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.914 -6.140 -5.557 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.692 -7.098 -4.073 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.651 -7.897 -5.663 1.00 0.00 H new ATOM 531 N TYR A 39 -0.125 -11.566 -4.654 1.00 0.00 N ATOM 532 CA TYR A 39 -0.834 -12.672 -4.022 1.00 0.00 C ATOM 533 C TYR A 39 -0.423 -12.820 -2.561 1.00 0.00 C ATOM 534 O TYR A 39 0.589 -12.268 -2.130 1.00 0.00 O ATOM 535 CB TYR A 39 -0.563 -13.976 -4.774 1.00 0.00 C ATOM 536 CG TYR A 39 0.816 -14.042 -5.392 1.00 0.00 C ATOM 537 CD1 TYR A 39 1.955 -14.074 -4.597 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.979 -14.074 -6.772 1.00 0.00 C ATOM 539 CE1 TYR A 39 3.216 -14.134 -5.157 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.237 -14.136 -7.341 1.00 0.00 C ATOM 541 CZ TYR A 39 3.352 -14.165 -6.530 1.00 0.00 C ATOM 542 OH TYR A 39 4.606 -14.226 -7.092 1.00 0.00 O ATOM 0 H TYR A 39 0.756 -11.828 -5.097 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.901 -12.454 -4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.685 -14.814 -4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.310 -14.095 -5.559 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.852 -14.052 -3.522 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.108 -14.050 -7.410 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.091 -14.157 -4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.346 -14.162 -8.415 1.00 0.00 H new ATOM 0 HH TYR A 39 4.526 -14.242 -8.069 1.00 0.00 H new ATOM 552 N GLY A 40 -1.217 -13.569 -1.802 1.00 0.00 N ATOM 553 CA GLY A 40 -0.919 -13.778 -0.397 1.00 0.00 C ATOM 554 C GLY A 40 -2.139 -13.602 0.486 1.00 0.00 C ATOM 555 O GLY A 40 -3.131 -12.998 0.075 1.00 0.00 O ATOM 0 H GLY A 40 -2.061 -14.035 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.516 -14.781 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.144 -13.078 -0.085 1.00 0.00 H new ATOM 559 N LEU A 41 -2.068 -14.131 1.703 1.00 0.00 N ATOM 560 CA LEU A 41 -3.176 -14.031 2.646 1.00 0.00 C ATOM 561 C LEU A 41 -2.932 -12.913 3.655 1.00 0.00 C ATOM 562 O LEU A 41 -3.823 -12.108 3.931 1.00 0.00 O ATOM 563 CB LEU A 41 -3.370 -15.360 3.378 1.00 0.00 C ATOM 564 CG LEU A 41 -3.725 -16.563 2.502 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.097 -16.378 1.873 1.00 0.00 C ATOM 566 CD2 LEU A 41 -2.667 -16.771 1.428 1.00 0.00 C ATOM 0 H LEU A 41 -1.255 -14.633 2.059 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.080 -13.798 2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.454 -15.590 3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.158 -15.231 4.120 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.754 -17.452 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.333 -17.243 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.847 -16.279 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.096 -15.479 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.936 -17.631 0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.606 -15.882 0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.700 -16.949 1.899 1.00 0.00 H new ATOM 578 N ILE A 42 -1.721 -12.868 4.200 1.00 0.00 N ATOM 579 CA ILE A 42 -1.361 -11.847 5.176 1.00 0.00 C ATOM 580 C ILE A 42 -0.063 -11.148 4.785 1.00 0.00 C ATOM 581 O ILE A 42 0.945 -11.799 4.504 1.00 0.00 O ATOM 582 CB ILE A 42 -1.204 -12.446 6.586 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.222 -11.336 7.640 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.083 -13.252 6.679 1.00 0.00 C ATOM 585 CD1 ILE A 42 0.135 -10.715 7.885 1.00 0.00 C ATOM 0 H ILE A 42 -0.973 -13.526 3.982 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.174 -11.121 5.188 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.043 -13.115 6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.917 -10.558 7.325 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.602 -11.742 8.578 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.180 -13.669 7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.059 -14.062 5.950 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.934 -12.603 6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.047 -9.937 8.643 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.829 -11.481 8.230 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.508 -10.279 6.958 1.00 0.00 H new ATOM 597 N HIS A 43 -0.093 -9.820 4.772 1.00 0.00 N ATOM 598 CA HIS A 43 1.083 -9.032 4.419 1.00 0.00 C ATOM 599 C HIS A 43 1.566 -9.377 3.014 1.00 0.00 C ATOM 600 O HIS A 43 2.730 -9.723 2.816 1.00 0.00 O ATOM 601 CB HIS A 43 2.205 -9.269 5.430 1.00 0.00 C ATOM 602 CG HIS A 43 2.021 -8.523 6.715 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.694 -8.845 7.875 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.236 -7.464 7.020 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.329 -8.017 8.837 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.445 -7.168 8.344 1.00 0.00 N ATOM 0 H HIS A 43 -0.918 -9.266 5.002 1.00 0.00 H new ATOM 0 HA HIS A 43 0.803 -7.979 4.439 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.270 -10.336 5.645 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.154 -8.976 4.982 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.568 -6.947 6.346 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.692 -8.032 9.854 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.992 -6.416 8.862 1.00 0.00 H new ATOM 614 N GLN A 44 0.664 -9.281 2.042 1.00 0.00 N ATOM 615 CA GLN A 44 0.999 -9.585 0.656 1.00 0.00 C ATOM 616 C GLN A 44 2.189 -8.753 0.189 1.00 0.00 C ATOM 617 O GLN A 44 3.278 -9.280 -0.033 1.00 0.00 O ATOM 618 CB GLN A 44 -0.206 -9.328 -0.250 1.00 0.00 C ATOM 619 CG GLN A 44 -1.353 -10.300 -0.028 1.00 0.00 C ATOM 620 CD GLN A 44 -2.691 -9.732 -0.459 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.758 -8.857 -1.322 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.767 -10.228 0.142 1.00 0.00 N ATOM 0 H GLN A 44 -0.304 -8.995 2.189 1.00 0.00 H new ATOM 0 HA GLN A 44 1.270 -10.639 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.565 -8.312 -0.084 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.113 -9.387 -1.291 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.158 -11.219 -0.581 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.399 -10.567 1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.666 -10.953 0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.694 -9.884 -0.107 1.00 0.00 H new ATOM 631 N GLY A 45 1.971 -7.450 0.040 1.00 0.00 N ATOM 632 CA GLY A 45 3.035 -6.566 -0.401 1.00 0.00 C ATOM 633 C GLY A 45 3.173 -5.341 0.481 1.00 0.00 C ATOM 634 O GLY A 45 2.703 -5.329 1.618 1.00 0.00 O ATOM 0 H GLY A 45 1.077 -6.991 0.217 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.978 -7.113 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.841 -6.252 -1.426 1.00 0.00 H new ATOM 638 N MET A 46 3.822 -4.306 -0.044 1.00 0.00 N ATOM 639 CA MET A 46 4.021 -3.070 0.703 1.00 0.00 C ATOM 640 C MET A 46 3.251 -1.918 0.065 1.00 0.00 C ATOM 641 O MET A 46 2.982 -1.929 -1.137 1.00 0.00 O ATOM 642 CB MET A 46 5.510 -2.726 0.775 1.00 0.00 C ATOM 643 CG MET A 46 6.397 -3.925 1.069 1.00 0.00 C ATOM 644 SD MET A 46 7.900 -3.475 1.957 1.00 0.00 S ATOM 645 CE MET A 46 7.222 -2.963 3.534 1.00 0.00 C ATOM 0 H MET A 46 4.219 -4.299 -0.984 1.00 0.00 H new ATOM 0 HA MET A 46 3.641 -3.221 1.713 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.818 -2.280 -0.171 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.664 -1.973 1.548 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.836 -4.652 1.657 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.665 -4.412 0.132 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.978 -3.081 4.310 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.919 -1.917 3.478 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.356 -3.579 3.775 1.00 0.00 H new ATOM 655 N LYS A 47 2.899 -0.926 0.875 1.00 0.00 N ATOM 656 CA LYS A 47 2.162 0.234 0.390 1.00 0.00 C ATOM 657 C LYS A 47 2.760 1.527 0.936 1.00 0.00 C ATOM 658 O LYS A 47 3.019 1.646 2.133 1.00 0.00 O ATOM 659 CB LYS A 47 0.689 0.132 0.792 1.00 0.00 C ATOM 660 CG LYS A 47 -0.258 0.792 -0.195 1.00 0.00 C ATOM 661 CD LYS A 47 -1.500 1.329 0.498 1.00 0.00 C ATOM 662 CE LYS A 47 -2.595 0.277 0.574 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.825 0.802 1.229 1.00 0.00 N ATOM 0 H LYS A 47 3.113 -0.902 1.872 1.00 0.00 H new ATOM 0 HA LYS A 47 2.236 0.251 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.421 -0.920 0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.556 0.590 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.256 1.607 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.549 0.071 -0.959 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.242 1.660 1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.869 2.202 -0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.838 -0.067 -0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.230 -0.588 1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.547 0.054 1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.599 1.107 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.189 1.611 0.687 1.00 0.00 H new ATOM 677 N CYS A 48 2.976 2.493 0.050 1.00 0.00 N ATOM 678 CA CYS A 48 3.543 3.778 0.442 1.00 0.00 C ATOM 679 C CYS A 48 2.484 4.663 1.093 1.00 0.00 C ATOM 680 O CYS A 48 1.287 4.394 0.991 1.00 0.00 O ATOM 681 CB CYS A 48 4.140 4.488 -0.774 1.00 0.00 C ATOM 682 SG CYS A 48 5.230 5.887 -0.358 1.00 0.00 S ATOM 0 H CYS A 48 2.767 2.410 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 48 4.333 3.592 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.704 3.765 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.328 4.849 -1.405 1.00 0.00 H new ATOM 0 HG CYS A 48 6.337 5.790 -1.033 1.00 0.00 H new ATOM 687 N ASP A 49 2.934 5.720 1.761 1.00 0.00 N ATOM 688 CA ASP A 49 2.026 6.646 2.427 1.00 0.00 C ATOM 689 C ASP A 49 1.960 7.975 1.680 1.00 0.00 C ATOM 690 O ASP A 49 1.135 8.834 1.990 1.00 0.00 O ATOM 691 CB ASP A 49 2.473 6.882 3.871 1.00 0.00 C ATOM 692 CG ASP A 49 2.029 5.771 4.803 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.060 5.061 4.460 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.651 5.612 5.874 1.00 0.00 O ATOM 0 H ASP A 49 3.922 5.956 1.855 1.00 0.00 H new ATOM 0 HA ASP A 49 1.031 6.201 2.430 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.559 6.967 3.903 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.069 7.831 4.223 1.00 0.00 H new ATOM 699 N THR A 50 2.835 8.137 0.692 1.00 0.00 N ATOM 700 CA THR A 50 2.878 9.360 -0.099 1.00 0.00 C ATOM 701 C THR A 50 2.472 9.095 -1.544 1.00 0.00 C ATOM 702 O THR A 50 1.729 9.873 -2.144 1.00 0.00 O ATOM 703 CB THR A 50 4.282 9.993 -0.080 1.00 0.00 C ATOM 704 OG1 THR A 50 4.393 10.970 -1.120 1.00 0.00 O ATOM 705 CG2 THR A 50 5.356 8.931 -0.257 1.00 0.00 C ATOM 0 H THR A 50 3.524 7.435 0.421 1.00 0.00 H new ATOM 0 HA THR A 50 2.169 10.053 0.353 1.00 0.00 H new ATOM 0 HB THR A 50 4.426 10.475 0.887 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.288 11.369 -1.100 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.339 9.401 -0.240 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.287 8.205 0.553 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.213 8.424 -1.211 1.00 0.00 H new ATOM 713 N CYS A 51 2.962 7.992 -2.099 1.00 0.00 N ATOM 714 CA CYS A 51 2.651 7.623 -3.474 1.00 0.00 C ATOM 715 C CYS A 51 1.735 6.403 -3.517 1.00 0.00 C ATOM 716 O CYS A 51 1.470 5.850 -4.584 1.00 0.00 O ATOM 717 CB CYS A 51 3.937 7.337 -4.252 1.00 0.00 C ATOM 718 SG CYS A 51 4.701 5.731 -3.858 1.00 0.00 S ATOM 0 H CYS A 51 3.577 7.337 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 51 2.132 8.461 -3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.719 7.372 -5.319 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.657 8.130 -4.048 1.00 0.00 H new ATOM 0 HG CYS A 51 5.120 5.740 -2.627 1.00 0.00 H new ATOM 723 N ASP A 52 1.257 5.989 -2.349 1.00 0.00 N ATOM 724 CA ASP A 52 0.370 4.835 -2.251 1.00 0.00 C ATOM 725 C ASP A 52 0.714 3.795 -3.312 1.00 0.00 C ATOM 726 O ASP A 52 -0.173 3.215 -3.938 1.00 0.00 O ATOM 727 CB ASP A 52 -1.088 5.272 -2.401 1.00 0.00 C ATOM 728 CG ASP A 52 -1.432 5.663 -3.825 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.189 6.831 -4.194 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.945 4.802 -4.570 1.00 0.00 O ATOM 0 H ASP A 52 1.469 6.435 -1.456 1.00 0.00 H new ATOM 0 HA ASP A 52 0.507 4.384 -1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.742 4.460 -2.082 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.281 6.116 -1.739 1.00 0.00 H new ATOM 735 N MET A 53 2.008 3.564 -3.510 1.00 0.00 N ATOM 736 CA MET A 53 2.469 2.593 -4.495 1.00 0.00 C ATOM 737 C MET A 53 2.323 1.170 -3.966 1.00 0.00 C ATOM 738 O MET A 53 2.414 0.933 -2.762 1.00 0.00 O ATOM 739 CB MET A 53 3.928 2.864 -4.867 1.00 0.00 C ATOM 740 CG MET A 53 4.627 1.670 -5.497 1.00 0.00 C ATOM 741 SD MET A 53 6.421 1.755 -5.342 1.00 0.00 S ATOM 742 CE MET A 53 6.885 2.196 -7.015 1.00 0.00 C ATOM 0 H MET A 53 2.755 4.036 -3.001 1.00 0.00 H new ATOM 0 HA MET A 53 1.850 2.696 -5.386 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.968 3.705 -5.560 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.473 3.163 -3.972 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.268 0.754 -5.027 1.00 0.00 H new ATOM 0 HG3 MET A 53 4.360 1.612 -6.552 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.969 2.286 -7.080 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.543 1.423 -7.703 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.425 3.148 -7.281 1.00 0.00 H new ATOM 752 N ASN A 54 2.096 0.226 -4.873 1.00 0.00 N ATOM 753 CA ASN A 54 1.936 -1.174 -4.496 1.00 0.00 C ATOM 754 C ASN A 54 3.020 -2.036 -5.136 1.00 0.00 C ATOM 755 O ASN A 54 2.996 -2.292 -6.340 1.00 0.00 O ATOM 756 CB ASN A 54 0.554 -1.682 -4.912 1.00 0.00 C ATOM 757 CG ASN A 54 -0.492 -0.584 -4.902 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.694 0.105 -5.902 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.163 -0.416 -3.768 1.00 0.00 N ATOM 0 H ASN A 54 2.019 0.405 -5.874 1.00 0.00 H new ATOM 0 HA ASN A 54 2.031 -1.246 -3.412 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.614 -2.114 -5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.245 -2.481 -4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.879 0.307 -3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.962 -1.010 -2.964 1.00 0.00 H new ATOM 766 N VAL A 55 3.971 -2.483 -4.321 1.00 0.00 N ATOM 767 CA VAL A 55 5.063 -3.318 -4.806 1.00 0.00 C ATOM 768 C VAL A 55 5.308 -4.499 -3.874 1.00 0.00 C ATOM 769 O VAL A 55 4.751 -4.564 -2.777 1.00 0.00 O ATOM 770 CB VAL A 55 6.368 -2.511 -4.947 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.267 -1.532 -6.106 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.685 -1.783 -3.649 1.00 0.00 C ATOM 0 H VAL A 55 4.007 -2.280 -3.322 1.00 0.00 H new ATOM 0 HA VAL A 55 4.765 -3.688 -5.787 1.00 0.00 H new ATOM 0 HB VAL A 55 7.183 -3.203 -5.158 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.198 -0.971 -6.190 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.089 -2.080 -7.031 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.442 -0.842 -5.929 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.610 -1.218 -3.765 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.871 -1.100 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.802 -2.509 -2.844 1.00 0.00 H new ATOM 782 N HIS A 56 6.144 -5.433 -4.317 1.00 0.00 N ATOM 783 CA HIS A 56 6.464 -6.613 -3.521 1.00 0.00 C ATOM 784 C HIS A 56 7.514 -6.287 -2.464 1.00 0.00 C ATOM 785 O HIS A 56 8.209 -5.275 -2.555 1.00 0.00 O ATOM 786 CB HIS A 56 6.964 -7.742 -4.423 1.00 0.00 C ATOM 787 CG HIS A 56 5.916 -8.279 -5.348 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.657 -7.735 -6.589 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.059 -9.318 -5.208 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.686 -8.416 -7.172 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.306 -9.382 -6.355 1.00 0.00 N ATOM 0 H HIS A 56 6.612 -5.396 -5.223 1.00 0.00 H new ATOM 0 HA HIS A 56 5.555 -6.938 -3.016 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.806 -7.379 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.338 -8.555 -3.800 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.982 -9.974 -4.354 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.273 -8.217 -8.150 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.572 -10.065 -6.545 1.00 0.00 H new ATOM 799 N LYS A 57 7.625 -7.151 -1.461 1.00 0.00 N ATOM 800 CA LYS A 57 8.590 -6.957 -0.386 1.00 0.00 C ATOM 801 C LYS A 57 10.011 -6.888 -0.936 1.00 0.00 C ATOM 802 O LYS A 57 10.846 -6.138 -0.431 1.00 0.00 O ATOM 803 CB LYS A 57 8.482 -8.091 0.636 1.00 0.00 C ATOM 804 CG LYS A 57 8.977 -7.711 2.021 1.00 0.00 C ATOM 805 CD LYS A 57 8.457 -8.668 3.080 1.00 0.00 C ATOM 806 CE LYS A 57 8.805 -8.191 4.482 1.00 0.00 C ATOM 807 NZ LYS A 57 10.253 -8.359 4.782 1.00 0.00 N ATOM 0 H LYS A 57 7.057 -7.994 -1.370 1.00 0.00 H new ATOM 0 HA LYS A 57 8.363 -6.011 0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.441 -8.408 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.053 -8.947 0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 57 10.067 -7.712 2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.657 -6.696 2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.375 -8.764 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.881 -9.659 2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.532 -7.141 4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.216 -8.747 5.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.449 -8.022 5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.509 -9.364 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.815 -7.808 4.102 1.00 0.00 H new ATOM 821 N GLN A 58 10.277 -7.673 -1.975 1.00 0.00 N ATOM 822 CA GLN A 58 11.597 -7.700 -2.593 1.00 0.00 C ATOM 823 C GLN A 58 11.703 -6.650 -3.695 1.00 0.00 C ATOM 824 O GLN A 58 12.776 -6.434 -4.260 1.00 0.00 O ATOM 825 CB GLN A 58 11.888 -9.088 -3.166 1.00 0.00 C ATOM 826 CG GLN A 58 11.019 -9.448 -4.360 1.00 0.00 C ATOM 827 CD GLN A 58 11.618 -10.555 -5.205 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.327 -10.294 -6.178 1.00 0.00 O ATOM 829 NE2 GLN A 58 11.335 -11.799 -4.839 1.00 0.00 N ATOM 0 H GLN A 58 9.596 -8.298 -2.406 1.00 0.00 H new ATOM 0 HA GLN A 58 12.335 -7.471 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.936 -9.137 -3.462 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.742 -9.833 -2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.035 -9.757 -4.008 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.873 -8.562 -4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.743 -11.969 -4.026 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.709 -12.585 -5.371 1.00 0.00 H new ATOM 838 N CYS A 59 10.584 -6.001 -3.996 1.00 0.00 N ATOM 839 CA CYS A 59 10.549 -4.974 -5.031 1.00 0.00 C ATOM 840 C CYS A 59 10.923 -3.611 -4.457 1.00 0.00 C ATOM 841 O CYS A 59 11.608 -2.819 -5.104 1.00 0.00 O ATOM 842 CB CYS A 59 9.160 -4.908 -5.667 1.00 0.00 C ATOM 843 SG CYS A 59 8.933 -6.039 -7.077 1.00 0.00 S ATOM 0 H CYS A 59 9.688 -6.168 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 59 11.279 -5.239 -5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.413 -5.137 -4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.973 -3.887 -6.000 1.00 0.00 H new ATOM 0 HG CYS A 59 7.762 -6.599 -7.000 1.00 0.00 H new ATOM 848 N VAL A 60 10.469 -3.344 -3.236 1.00 0.00 N ATOM 849 CA VAL A 60 10.757 -2.077 -2.573 1.00 0.00 C ATOM 850 C VAL A 60 12.258 -1.820 -2.508 1.00 0.00 C ATOM 851 O VAL A 60 12.715 -0.695 -2.713 1.00 0.00 O ATOM 852 CB VAL A 60 10.179 -2.047 -1.146 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.660 -1.979 -1.186 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.646 -3.261 -0.357 1.00 0.00 C ATOM 0 H VAL A 60 9.900 -3.988 -2.686 1.00 0.00 H new ATOM 0 HA VAL A 60 10.283 -1.294 -3.165 1.00 0.00 H new ATOM 0 HB VAL A 60 10.545 -1.152 -0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.270 -1.959 -0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.350 -1.076 -1.712 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.270 -2.854 -1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.228 -3.224 0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.310 -4.170 -0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.734 -3.260 -0.298 1.00 0.00 H new ATOM 864 N ILE A 61 13.021 -2.870 -2.221 1.00 0.00 N ATOM 865 CA ILE A 61 14.471 -2.757 -2.130 1.00 0.00 C ATOM 866 C ILE A 61 15.059 -2.174 -3.411 1.00 0.00 C ATOM 867 O ILE A 61 16.042 -1.435 -3.374 1.00 0.00 O ATOM 868 CB ILE A 61 15.126 -4.124 -1.854 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.647 -4.020 -1.981 1.00 0.00 C ATOM 870 CG2 ILE A 61 14.579 -5.175 -2.808 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.161 -4.345 -3.366 1.00 0.00 C ATOM 0 H ILE A 61 12.659 -3.808 -2.048 1.00 0.00 H new ATOM 0 HA ILE A 61 14.683 -2.086 -1.297 1.00 0.00 H new ATOM 0 HB ILE A 61 14.886 -4.427 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 61 16.958 -3.010 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.111 -4.696 -1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.051 -6.135 -2.601 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.501 -5.264 -2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 61 14.792 -4.880 -3.835 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.247 -4.251 -3.383 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.881 -5.365 -3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 61 16.726 -3.653 -4.087 1.00 0.00 H new ATOM 883 N ASN A 62 14.448 -2.511 -4.542 1.00 0.00 N ATOM 884 CA ASN A 62 14.910 -2.020 -5.835 1.00 0.00 C ATOM 885 C ASN A 62 14.420 -0.597 -6.083 1.00 0.00 C ATOM 886 O ASN A 62 15.180 0.264 -6.528 1.00 0.00 O ATOM 887 CB ASN A 62 14.425 -2.941 -6.957 1.00 0.00 C ATOM 888 CG ASN A 62 15.038 -4.326 -6.874 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.249 -4.490 -7.025 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.203 -5.329 -6.633 1.00 0.00 N ATOM 0 H ASN A 62 13.632 -3.122 -4.589 1.00 0.00 H new ATOM 0 HA ASN A 62 16.000 -2.014 -5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.339 -3.024 -6.911 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.670 -2.495 -7.921 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.558 -6.283 -6.566 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.207 -5.146 -6.515 1.00 0.00 H new ATOM 897 N VAL A 63 13.146 -0.356 -5.792 1.00 0.00 N ATOM 898 CA VAL A 63 12.554 0.963 -5.982 1.00 0.00 C ATOM 899 C VAL A 63 13.500 2.062 -5.513 1.00 0.00 C ATOM 900 O VAL A 63 14.177 1.939 -4.492 1.00 0.00 O ATOM 901 CB VAL A 63 11.219 1.093 -5.225 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.678 2.510 -5.335 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.208 0.086 -5.753 1.00 0.00 C ATOM 0 H VAL A 63 12.503 -1.057 -5.424 1.00 0.00 H new ATOM 0 HA VAL A 63 12.370 1.077 -7.050 1.00 0.00 H new ATOM 0 HB VAL A 63 11.397 0.878 -4.171 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.734 2.582 -4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.397 3.208 -4.906 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.515 2.757 -6.384 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.270 0.191 -5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.033 0.268 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.595 -0.924 -5.617 1.00 0.00 H new ATOM 913 N PRO A 64 13.551 3.165 -6.275 1.00 0.00 N ATOM 914 CA PRO A 64 14.410 4.309 -5.957 1.00 0.00 C ATOM 915 C PRO A 64 13.934 5.065 -4.721 1.00 0.00 C ATOM 916 O PRO A 64 12.827 5.603 -4.700 1.00 0.00 O ATOM 917 CB PRO A 64 14.299 5.193 -7.201 1.00 0.00 C ATOM 918 CG PRO A 64 12.982 4.839 -7.801 1.00 0.00 C ATOM 919 CD PRO A 64 12.771 3.380 -7.506 1.00 0.00 C ATOM 0 HA PRO A 64 15.430 4.001 -5.726 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.344 6.250 -6.940 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.116 5.001 -7.897 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.183 5.443 -7.372 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.980 5.024 -8.875 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.716 3.148 -7.359 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.125 2.750 -8.322 1.00 0.00 H new ATOM 927 N SER A 65 14.778 5.103 -3.695 1.00 0.00 N ATOM 928 CA SER A 65 14.441 5.792 -2.454 1.00 0.00 C ATOM 929 C SER A 65 13.513 6.972 -2.723 1.00 0.00 C ATOM 930 O SER A 65 12.461 7.106 -2.095 1.00 0.00 O ATOM 931 CB SER A 65 15.712 6.277 -1.755 1.00 0.00 C ATOM 932 OG SER A 65 15.416 7.274 -0.792 1.00 0.00 O ATOM 0 H SER A 65 15.699 4.665 -3.698 1.00 0.00 H new ATOM 0 HA SER A 65 13.924 5.086 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.208 5.436 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.407 6.676 -2.494 1.00 0.00 H new ATOM 0 HG SER A 65 16.245 7.566 -0.358 1.00 0.00 H new ATOM 938 N LEU A 66 13.908 7.827 -3.659 1.00 0.00 N ATOM 939 CA LEU A 66 13.113 8.998 -4.013 1.00 0.00 C ATOM 940 C LEU A 66 11.646 8.622 -4.202 1.00 0.00 C ATOM 941 O LEU A 66 11.325 7.485 -4.549 1.00 0.00 O ATOM 942 CB LEU A 66 13.655 9.641 -5.290 1.00 0.00 C ATOM 943 CG LEU A 66 13.049 9.142 -6.602 1.00 0.00 C ATOM 944 CD1 LEU A 66 11.632 9.669 -6.770 1.00 0.00 C ATOM 945 CD2 LEU A 66 13.917 9.557 -7.782 1.00 0.00 C ATOM 0 H LEU A 66 14.775 7.732 -4.187 1.00 0.00 H new ATOM 0 HA LEU A 66 13.184 9.715 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.497 10.718 -5.226 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.732 9.479 -5.326 1.00 0.00 H new ATOM 0 HG LEU A 66 13.009 8.053 -6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.217 9.304 -7.709 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.014 9.323 -5.941 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.648 10.759 -6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 66 13.471 9.193 -8.708 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.989 10.644 -7.816 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.914 9.131 -7.668 1.00 0.00 H new ATOM 957 N CYS A 67 10.760 9.586 -3.974 1.00 0.00 N ATOM 958 CA CYS A 67 9.328 9.359 -4.121 1.00 0.00 C ATOM 959 C CYS A 67 8.572 10.682 -4.197 1.00 0.00 C ATOM 960 O CYS A 67 8.988 11.681 -3.611 1.00 0.00 O ATOM 961 CB CYS A 67 8.800 8.524 -2.952 1.00 0.00 C ATOM 962 SG CYS A 67 6.987 8.354 -2.918 1.00 0.00 S ATOM 0 H CYS A 67 11.009 10.532 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 67 9.166 8.814 -5.051 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.246 7.531 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.129 8.978 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 67 6.672 7.131 -2.612 1.00 0.00 H new