USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=21 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 141:sc= -0.156 USER MOD Set 1.2: A 34 CYS SG : rot -55:sc= 0.244 USER MOD Set 1.3: A 56 HIS : no HD1:sc= -7.51! C(o=-9.6!,f=-13!) USER MOD Set 1.4: A 58 GLN : amide:sc= -2.07 K(o=-9.6,f=-13!) USER MOD Set 1.5: A 59 CYS SG : rot 138:sc= -0.132 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -7.8! C(o=-13!,f=-15!) USER MOD Set 2.2: A 48 CYS SG : rot 130:sc= 0.854 USER MOD Set 2.3: A 51 CYS SG : rot -68:sc= -2.34! USER MOD Set 2.4: A 67 CYS SG : rot 162:sc= -3.3 USER MOD Single : A 16 SER OG : rot 180:sc= -0.669 USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= -0.15 (180deg=-0.652) USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= 0.872 (180deg=0.806) USER MOD Single : A 21 LYS NZ :NH3+ 142:sc= -1.08 (180deg=-2.81!) USER MOD Single : A 23 HIS : no HD1:sc= -0.207 K(o=-0.21,f=-1.2) USER MOD Single : A 24 THR OG1 : rot 140:sc= -0.85 USER MOD Single : A 25 TYR OH : rot 130:sc= -0.333 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 169:sc= 0.0605 USER MOD Single : A 33 HIS :FLIP no HE2:sc= -0.603 F(o=-1.9,f=-0.6) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.68 X(o=-2.7,f=-3.1!) USER MOD Single : A 44 GLN : amide:sc= -0.992 X(o=-0.99,f=-0.82) USER MOD Single : A 46 MET CE :methyl 150:sc= -0.248 (180deg=-1.02) USER MOD Single : A 47 LYS NZ :NH3+ -144:sc= 0.649 (180deg=-0.309) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc=-0.00466 X(o=-0.0047,f=-0.12) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0509 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.293 12.578 -0.033 1.00 0.00 N ATOM 176 CA SER A 16 11.954 11.864 -1.258 1.00 0.00 C ATOM 177 C SER A 16 11.848 10.363 -1.002 1.00 0.00 C ATOM 178 O SER A 16 11.268 9.624 -1.798 1.00 0.00 O ATOM 179 CB SER A 16 13.003 12.135 -2.339 1.00 0.00 C ATOM 180 OG SER A 16 14.206 11.438 -2.067 1.00 0.00 O ATOM 0 HA SER A 16 10.985 12.225 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.615 11.831 -3.311 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.204 13.205 -2.396 1.00 0.00 H new ATOM 0 HG SER A 16 14.860 11.626 -2.772 1.00 0.00 H new ATOM 186 N LYS A 17 12.413 9.920 0.116 1.00 0.00 N ATOM 187 CA LYS A 17 12.383 8.508 0.481 1.00 0.00 C ATOM 188 C LYS A 17 10.962 7.958 0.407 1.00 0.00 C ATOM 189 O LYS A 17 9.989 8.702 0.532 1.00 0.00 O ATOM 190 CB LYS A 17 12.944 8.313 1.892 1.00 0.00 C ATOM 191 CG LYS A 17 14.460 8.365 1.956 1.00 0.00 C ATOM 192 CD LYS A 17 15.075 6.995 1.725 1.00 0.00 C ATOM 193 CE LYS A 17 16.462 6.896 2.342 1.00 0.00 C ATOM 194 NZ LYS A 17 16.420 7.029 3.825 1.00 0.00 N ATOM 0 H LYS A 17 12.897 10.518 0.785 1.00 0.00 H new ATOM 0 HA LYS A 17 13.003 7.961 -0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.534 9.083 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.605 7.352 2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.833 9.063 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.771 8.745 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.429 6.228 2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.137 6.798 0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.910 5.939 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.101 7.674 1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.230 6.527 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.466 8.035 4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.535 6.618 4.185 1.00 0.00 H new ATOM 208 N HIS A 18 10.850 6.649 0.204 1.00 0.00 N ATOM 209 CA HIS A 18 9.547 5.998 0.116 1.00 0.00 C ATOM 210 C HIS A 18 9.061 5.565 1.496 1.00 0.00 C ATOM 211 O HIS A 18 9.835 5.052 2.306 1.00 0.00 O ATOM 212 CB HIS A 18 9.621 4.787 -0.815 1.00 0.00 C ATOM 213 CG HIS A 18 9.363 5.120 -2.252 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.096 5.235 -2.783 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.220 5.365 -3.271 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.184 5.535 -4.066 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.462 5.620 -4.388 1.00 0.00 N ATOM 0 H HIS A 18 11.645 6.019 0.097 1.00 0.00 H new ATOM 0 HA HIS A 18 8.836 6.717 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.607 4.332 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.896 4.042 -0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.299 5.361 -3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.352 5.685 -4.738 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.827 5.839 -5.315 1.00 0.00 H new ATOM 225 N LYS A 19 7.776 5.774 1.758 1.00 0.00 N ATOM 226 CA LYS A 19 7.186 5.405 3.039 1.00 0.00 C ATOM 227 C LYS A 19 6.326 4.153 2.902 1.00 0.00 C ATOM 228 O LYS A 19 5.099 4.217 2.988 1.00 0.00 O ATOM 229 CB LYS A 19 6.341 6.559 3.586 1.00 0.00 C ATOM 230 CG LYS A 19 7.101 7.870 3.695 1.00 0.00 C ATOM 231 CD LYS A 19 6.999 8.682 2.415 1.00 0.00 C ATOM 232 CE LYS A 19 7.819 9.960 2.499 1.00 0.00 C ATOM 233 NZ LYS A 19 8.276 10.415 1.157 1.00 0.00 N ATOM 0 H LYS A 19 7.122 6.198 1.099 1.00 0.00 H new ATOM 0 HA LYS A 19 7.997 5.193 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.475 6.703 2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.961 6.286 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.707 8.452 4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.149 7.667 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.344 8.082 1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.955 8.930 2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.222 10.744 2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.685 9.795 3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.379 11.450 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.193 9.976 0.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.577 10.137 0.439 1.00 0.00 H new ATOM 247 N PHE A 20 6.977 3.014 2.689 1.00 0.00 N ATOM 248 CA PHE A 20 6.272 1.746 2.540 1.00 0.00 C ATOM 249 C PHE A 20 5.997 1.114 3.902 1.00 0.00 C ATOM 250 O PHE A 20 6.851 1.125 4.789 1.00 0.00 O ATOM 251 CB PHE A 20 7.087 0.784 1.674 1.00 0.00 C ATOM 252 CG PHE A 20 7.342 1.296 0.285 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.287 1.620 -0.552 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.636 1.454 -0.182 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.517 2.093 -1.831 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.873 1.927 -1.459 1.00 0.00 C ATOM 257 CZ PHE A 20 7.813 2.245 -2.285 1.00 0.00 C ATOM 0 H PHE A 20 7.992 2.943 2.616 1.00 0.00 H new ATOM 0 HA PHE A 20 5.318 1.944 2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.042 0.589 2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.561 -0.169 1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.272 1.502 -0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.469 1.205 0.459 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.686 2.343 -2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.887 2.048 -1.811 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.997 2.612 -3.284 1.00 0.00 H new ATOM 267 N LYS A 21 4.798 0.564 4.060 1.00 0.00 N ATOM 268 CA LYS A 21 4.408 -0.074 5.312 1.00 0.00 C ATOM 269 C LYS A 21 3.728 -1.414 5.051 1.00 0.00 C ATOM 270 O LYS A 21 2.832 -1.513 4.212 1.00 0.00 O ATOM 271 CB LYS A 21 3.470 0.841 6.104 1.00 0.00 C ATOM 272 CG LYS A 21 2.844 0.169 7.314 1.00 0.00 C ATOM 273 CD LYS A 21 2.594 1.163 8.436 1.00 0.00 C ATOM 274 CE LYS A 21 3.881 1.510 9.169 1.00 0.00 C ATOM 275 NZ LYS A 21 4.584 2.663 8.540 1.00 0.00 N ATOM 0 H LYS A 21 4.079 0.547 3.337 1.00 0.00 H new ATOM 0 HA LYS A 21 5.310 -0.253 5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.025 1.719 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.677 1.194 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.903 -0.299 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.500 -0.626 7.670 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.150 2.071 8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.874 0.746 9.140 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.654 1.746 10.209 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.541 0.642 9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.001 3.262 9.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.337 2.311 7.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.906 3.222 7.984 1.00 0.00 H new ATOM 289 N ILE A 22 4.158 -2.441 5.775 1.00 0.00 N ATOM 290 CA ILE A 22 3.588 -3.774 5.623 1.00 0.00 C ATOM 291 C ILE A 22 2.096 -3.774 5.939 1.00 0.00 C ATOM 292 O ILE A 22 1.691 -3.529 7.076 1.00 0.00 O ATOM 293 CB ILE A 22 4.294 -4.796 6.534 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.790 -6.210 6.238 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.071 -4.444 7.997 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.339 -6.790 4.953 1.00 0.00 C ATOM 0 H ILE A 22 4.899 -2.376 6.473 1.00 0.00 H new ATOM 0 HA ILE A 22 3.737 -4.063 4.583 1.00 0.00 H new ATOM 0 HB ILE A 22 5.364 -4.762 6.331 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.060 -6.864 7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.701 -6.195 6.185 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.576 -5.175 8.628 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.474 -3.451 8.198 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.003 -4.453 8.215 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.940 -7.794 4.807 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.047 -6.158 4.114 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.426 -6.837 5.010 1.00 0.00 H new ATOM 308 N HIS A 23 1.282 -4.051 4.926 1.00 0.00 N ATOM 309 CA HIS A 23 -0.167 -4.086 5.096 1.00 0.00 C ATOM 310 C HIS A 23 -0.790 -5.177 4.231 1.00 0.00 C ATOM 311 O HIS A 23 -0.162 -5.679 3.297 1.00 0.00 O ATOM 312 CB HIS A 23 -0.775 -2.728 4.742 1.00 0.00 C ATOM 313 CG HIS A 23 -2.037 -2.425 5.489 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.386 -3.055 6.664 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.035 -1.550 5.222 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.545 -2.583 7.087 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.960 -1.668 6.230 1.00 0.00 N ATOM 0 H HIS A 23 1.600 -4.255 3.979 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.380 -4.311 6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.044 -1.947 4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.980 -2.698 3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.093 -0.883 4.374 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.065 -2.893 7.982 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.827 -1.135 6.305 1.00 0.00 H new ATOM 325 N THR A 24 -2.029 -5.541 4.547 1.00 0.00 N ATOM 326 CA THR A 24 -2.736 -6.574 3.800 1.00 0.00 C ATOM 327 C THR A 24 -3.759 -5.962 2.850 1.00 0.00 C ATOM 328 O THR A 24 -4.406 -4.966 3.177 1.00 0.00 O ATOM 329 CB THR A 24 -3.452 -7.558 4.743 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.566 -7.963 5.793 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.936 -8.782 3.981 1.00 0.00 C ATOM 0 H THR A 24 -2.564 -5.136 5.315 1.00 0.00 H new ATOM 0 HA THR A 24 -1.987 -7.116 3.223 1.00 0.00 H new ATOM 0 HB THR A 24 -4.316 -7.052 5.173 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.059 -8.007 6.639 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.439 -9.463 4.668 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.632 -8.473 3.201 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.084 -9.288 3.527 1.00 0.00 H new ATOM 339 N TYR A 25 -3.902 -6.564 1.675 1.00 0.00 N ATOM 340 CA TYR A 25 -4.847 -6.077 0.677 1.00 0.00 C ATOM 341 C TYR A 25 -6.035 -7.024 0.543 1.00 0.00 C ATOM 342 O TYR A 25 -5.867 -8.237 0.427 1.00 0.00 O ATOM 343 CB TYR A 25 -4.153 -5.917 -0.677 1.00 0.00 C ATOM 344 CG TYR A 25 -2.852 -5.151 -0.605 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.739 -5.692 0.027 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.735 -3.886 -1.166 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.548 -4.996 0.097 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.548 -3.183 -1.103 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.457 -3.742 -0.470 1.00 0.00 C ATOM 350 OH TYR A 25 0.727 -3.044 -0.403 1.00 0.00 O ATOM 0 H TYR A 25 -3.376 -7.390 1.390 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.216 -5.106 1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.960 -6.905 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.828 -5.406 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.806 -6.674 0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.588 -3.444 -1.660 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.307 -5.431 0.593 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.474 -2.201 -1.547 1.00 0.00 H new ATOM 0 HH TYR A 25 0.967 -2.721 -1.296 1.00 0.00 H new ATOM 360 N GLY A 26 -7.239 -6.459 0.561 1.00 0.00 N ATOM 361 CA GLY A 26 -8.439 -7.267 0.441 1.00 0.00 C ATOM 362 C GLY A 26 -8.829 -7.514 -1.003 1.00 0.00 C ATOM 363 O GLY A 26 -9.794 -8.227 -1.279 1.00 0.00 O ATOM 0 H GLY A 26 -7.405 -5.457 0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.281 -8.223 0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.261 -6.770 0.956 1.00 0.00 H new ATOM 367 N SER A 27 -8.078 -6.923 -1.927 1.00 0.00 N ATOM 368 CA SER A 27 -8.354 -7.079 -3.350 1.00 0.00 C ATOM 369 C SER A 27 -7.076 -7.401 -4.119 1.00 0.00 C ATOM 370 O SER A 27 -5.966 -7.092 -3.685 1.00 0.00 O ATOM 371 CB SER A 27 -8.993 -5.807 -3.910 1.00 0.00 C ATOM 372 OG SER A 27 -8.004 -4.868 -4.297 1.00 0.00 O ATOM 0 H SER A 27 -7.274 -6.332 -1.716 1.00 0.00 H new ATOM 0 HA SER A 27 -9.049 -7.910 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.617 -6.057 -4.768 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.646 -5.363 -3.159 1.00 0.00 H new ATOM 0 HG SER A 27 -8.437 -4.064 -4.653 1.00 0.00 H new ATOM 378 N PRO A 28 -7.235 -8.037 -5.289 1.00 0.00 N ATOM 379 CA PRO A 28 -6.106 -8.414 -6.145 1.00 0.00 C ATOM 380 C PRO A 28 -5.431 -7.204 -6.782 1.00 0.00 C ATOM 381 O PRO A 28 -5.924 -6.651 -7.766 1.00 0.00 O ATOM 382 CB PRO A 28 -6.753 -9.293 -7.218 1.00 0.00 C ATOM 383 CG PRO A 28 -8.172 -8.844 -7.270 1.00 0.00 C ATOM 384 CD PRO A 28 -8.529 -8.435 -5.868 1.00 0.00 C ATOM 0 HA PRO A 28 -5.318 -8.915 -5.583 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.262 -9.166 -8.183 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.681 -10.350 -6.960 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.292 -8.011 -7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.822 -9.646 -7.620 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.243 -7.612 -5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.982 -9.256 -5.313 1.00 0.00 H new ATOM 392 N THR A 29 -4.299 -6.797 -6.215 1.00 0.00 N ATOM 393 CA THR A 29 -3.557 -5.652 -6.728 1.00 0.00 C ATOM 394 C THR A 29 -2.388 -6.099 -7.598 1.00 0.00 C ATOM 395 O THR A 29 -1.930 -7.237 -7.502 1.00 0.00 O ATOM 396 CB THR A 29 -3.023 -4.771 -5.583 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.736 -5.053 -4.374 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.160 -3.295 -5.926 1.00 0.00 C ATOM 0 H THR A 29 -3.877 -7.243 -5.401 1.00 0.00 H new ATOM 0 HA THR A 29 -4.253 -5.069 -7.332 1.00 0.00 H new ATOM 0 HB THR A 29 -1.966 -4.998 -5.442 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.277 -4.632 -3.618 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.776 -2.693 -5.102 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.592 -3.077 -6.830 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.210 -3.056 -6.092 1.00 0.00 H new ATOM 406 N PHE A 30 -1.909 -5.195 -8.446 1.00 0.00 N ATOM 407 CA PHE A 30 -0.792 -5.497 -9.334 1.00 0.00 C ATOM 408 C PHE A 30 0.400 -4.593 -9.036 1.00 0.00 C ATOM 409 O PHE A 30 0.270 -3.369 -8.996 1.00 0.00 O ATOM 410 CB PHE A 30 -1.217 -5.335 -10.795 1.00 0.00 C ATOM 411 CG PHE A 30 -2.256 -6.328 -11.231 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.605 -6.055 -11.070 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.885 -7.534 -11.803 1.00 0.00 C ATOM 414 CE1 PHE A 30 -4.564 -6.967 -11.469 1.00 0.00 C ATOM 415 CE2 PHE A 30 -2.839 -8.450 -12.205 1.00 0.00 C ATOM 416 CZ PHE A 30 -4.180 -8.165 -12.038 1.00 0.00 C ATOM 0 H PHE A 30 -2.276 -4.248 -8.537 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.493 -6.531 -9.162 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.605 -4.327 -10.943 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.339 -5.435 -11.434 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.911 -5.118 -10.627 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.838 -7.761 -11.936 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.612 -6.743 -11.336 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.536 -9.387 -12.649 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.927 -8.878 -12.352 1.00 0.00 H new ATOM 426 N CYS A 31 1.561 -5.204 -8.826 1.00 0.00 N ATOM 427 CA CYS A 31 2.777 -4.457 -8.530 1.00 0.00 C ATOM 428 C CYS A 31 2.972 -3.319 -9.529 1.00 0.00 C ATOM 429 O CYS A 31 2.421 -3.343 -10.629 1.00 0.00 O ATOM 430 CB CYS A 31 3.991 -5.387 -8.556 1.00 0.00 C ATOM 431 SG CYS A 31 5.505 -4.653 -7.857 1.00 0.00 S ATOM 0 H CYS A 31 1.685 -6.216 -8.855 1.00 0.00 H new ATOM 0 HA CYS A 31 2.678 -4.029 -7.532 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.751 -6.295 -8.003 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.186 -5.684 -9.587 1.00 0.00 H new ATOM 0 HG CYS A 31 6.150 -5.554 -7.178 1.00 0.00 H new ATOM 436 N ASP A 32 3.761 -2.324 -9.137 1.00 0.00 N ATOM 437 CA ASP A 32 4.031 -1.178 -9.997 1.00 0.00 C ATOM 438 C ASP A 32 5.457 -1.227 -10.535 1.00 0.00 C ATOM 439 O ASP A 32 5.762 -0.631 -11.569 1.00 0.00 O ATOM 440 CB ASP A 32 3.807 0.126 -9.230 1.00 0.00 C ATOM 441 CG ASP A 32 3.348 1.256 -10.130 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.720 0.968 -11.170 1.00 0.00 O ATOM 443 OD2 ASP A 32 3.618 2.429 -9.796 1.00 0.00 O ATOM 0 H ASP A 32 4.225 -2.288 -8.229 1.00 0.00 H new ATOM 0 HA ASP A 32 3.342 -1.217 -10.840 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.064 -0.038 -8.450 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.733 0.415 -8.732 1.00 0.00 H new ATOM 448 N HIS A 33 6.328 -1.940 -9.827 1.00 0.00 N ATOM 449 CA HIS A 33 7.723 -2.066 -10.235 1.00 0.00 C ATOM 450 C HIS A 33 7.879 -3.135 -11.312 1.00 0.00 C ATOM 451 O HIS A 33 8.265 -2.839 -12.444 1.00 0.00 O ATOM 452 CB HIS A 33 8.599 -2.409 -9.029 1.00 0.00 C ATOM 453 CG HIS A 33 10.046 -2.582 -9.371 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.716 -3.645 -9.875 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 10.985 -1.586 -9.199 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 12.033 -3.275 -9.999 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 12.168 -2.028 -9.585 1.00 0.00 N flip ATOM 0 H HIS A 33 6.093 -2.439 -8.969 1.00 0.00 H new ATOM 0 HA HIS A 33 8.044 -1.110 -10.648 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.502 -1.620 -8.284 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.230 -3.327 -8.571 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.317 -4.552 -10.118 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.784 -0.599 -8.809 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.829 -3.902 -10.374 1.00 0.00 H new ATOM 465 N CYS A 34 7.579 -4.379 -10.954 1.00 0.00 N ATOM 466 CA CYS A 34 7.688 -5.492 -11.888 1.00 0.00 C ATOM 467 C CYS A 34 6.432 -5.604 -12.749 1.00 0.00 C ATOM 468 O CYS A 34 6.513 -5.739 -13.969 1.00 0.00 O ATOM 469 CB CYS A 34 7.918 -6.801 -11.131 1.00 0.00 C ATOM 470 SG CYS A 34 6.548 -7.273 -10.027 1.00 0.00 S ATOM 0 H CYS A 34 7.258 -4.641 -10.022 1.00 0.00 H new ATOM 0 HA CYS A 34 8.540 -5.303 -12.541 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.081 -7.602 -11.853 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.831 -6.712 -10.542 1.00 0.00 H new ATOM 0 HG CYS A 34 6.302 -6.301 -9.200 1.00 0.00 H new ATOM 475 N GLY A 35 5.271 -5.547 -12.103 1.00 0.00 N ATOM 476 CA GLY A 35 4.016 -5.643 -12.824 1.00 0.00 C ATOM 477 C GLY A 35 3.331 -6.980 -12.620 1.00 0.00 C ATOM 478 O GLY A 35 2.627 -7.465 -13.505 1.00 0.00 O ATOM 0 H GLY A 35 5.178 -5.436 -11.093 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.351 -4.844 -12.497 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.199 -5.491 -13.888 1.00 0.00 H new ATOM 482 N SER A 36 3.539 -7.577 -11.451 1.00 0.00 N ATOM 483 CA SER A 36 2.941 -8.869 -11.136 1.00 0.00 C ATOM 484 C SER A 36 1.950 -8.742 -9.982 1.00 0.00 C ATOM 485 O SER A 36 2.168 -7.974 -9.044 1.00 0.00 O ATOM 486 CB SER A 36 4.028 -9.885 -10.780 1.00 0.00 C ATOM 487 OG SER A 36 4.757 -10.277 -11.930 1.00 0.00 O ATOM 0 H SER A 36 4.117 -7.187 -10.707 1.00 0.00 H new ATOM 0 HA SER A 36 2.403 -9.217 -12.018 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.707 -9.453 -10.045 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.574 -10.761 -10.318 1.00 0.00 H new ATOM 0 HG SER A 36 5.446 -10.925 -11.675 1.00 0.00 H new ATOM 493 N LEU A 37 0.862 -9.499 -10.060 1.00 0.00 N ATOM 494 CA LEU A 37 -0.164 -9.473 -9.023 1.00 0.00 C ATOM 495 C LEU A 37 0.449 -9.698 -7.644 1.00 0.00 C ATOM 496 O LEU A 37 1.471 -10.373 -7.510 1.00 0.00 O ATOM 497 CB LEU A 37 -1.226 -10.538 -9.301 1.00 0.00 C ATOM 498 CG LEU A 37 -2.492 -10.463 -8.446 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.552 -9.617 -9.135 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.024 -11.859 -8.159 1.00 0.00 C ATOM 0 H LEU A 37 0.667 -10.139 -10.830 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.633 -8.489 -9.036 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.515 -10.469 -10.350 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.773 -11.519 -9.159 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.240 -9.990 -7.497 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.445 -9.575 -8.512 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.169 -8.608 -9.289 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.802 -10.061 -10.099 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.925 -11.787 -7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.260 -12.359 -9.099 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.268 -12.433 -7.623 1.00 0.00 H new ATOM 512 N LEU A 38 -0.182 -9.132 -6.622 1.00 0.00 N ATOM 513 CA LEU A 38 0.299 -9.273 -5.252 1.00 0.00 C ATOM 514 C LEU A 38 -0.504 -10.327 -4.498 1.00 0.00 C ATOM 515 O LEU A 38 -1.463 -10.007 -3.795 1.00 0.00 O ATOM 516 CB LEU A 38 0.215 -7.932 -4.521 1.00 0.00 C ATOM 517 CG LEU A 38 0.985 -6.772 -5.154 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.674 -5.469 -4.435 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.481 -7.051 -5.134 1.00 0.00 C ATOM 0 H LEU A 38 -1.028 -8.571 -6.716 1.00 0.00 H new ATOM 0 HA LEU A 38 1.340 -9.595 -5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.834 -7.647 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.581 -8.072 -3.504 1.00 0.00 H new ATOM 0 HG LEU A 38 0.668 -6.674 -6.192 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.231 -4.655 -4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.394 -5.262 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.962 -5.554 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.013 -6.215 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.814 -7.176 -4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.689 -7.962 -5.696 1.00 0.00 H new ATOM 531 N TYR A 39 -0.105 -11.585 -4.647 1.00 0.00 N ATOM 532 CA TYR A 39 -0.788 -12.688 -3.980 1.00 0.00 C ATOM 533 C TYR A 39 -0.419 -12.742 -2.501 1.00 0.00 C ATOM 534 O TYR A 39 0.462 -12.016 -2.042 1.00 0.00 O ATOM 535 CB TYR A 39 -0.437 -14.015 -4.654 1.00 0.00 C ATOM 536 CG TYR A 39 0.965 -14.055 -5.219 1.00 0.00 C ATOM 537 CD1 TYR A 39 2.074 -13.977 -4.385 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.182 -14.173 -6.586 1.00 0.00 C ATOM 539 CE1 TYR A 39 3.357 -14.012 -4.896 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.461 -14.211 -7.107 1.00 0.00 C ATOM 541 CZ TYR A 39 3.545 -14.130 -6.258 1.00 0.00 C ATOM 542 OH TYR A 39 4.821 -14.167 -6.771 1.00 0.00 O ATOM 0 H TYR A 39 0.688 -11.867 -5.224 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.862 -12.520 -4.062 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.551 -14.822 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.149 -14.204 -5.457 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.930 -13.887 -3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.335 -14.236 -7.254 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.208 -13.947 -4.234 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.611 -14.304 -8.173 1.00 0.00 H new ATOM 0 HH TYR A 39 4.779 -14.254 -7.746 1.00 0.00 H new ATOM 552 N GLY A 40 -1.100 -13.611 -1.760 1.00 0.00 N ATOM 553 CA GLY A 40 -0.830 -13.746 -0.340 1.00 0.00 C ATOM 554 C GLY A 40 -2.022 -13.364 0.515 1.00 0.00 C ATOM 555 O GLY A 40 -2.731 -12.403 0.213 1.00 0.00 O ATOM 0 H GLY A 40 -1.833 -14.223 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.546 -14.776 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.020 -13.118 -0.074 1.00 0.00 H new ATOM 559 N LEU A 41 -2.246 -14.118 1.586 1.00 0.00 N ATOM 560 CA LEU A 41 -3.362 -13.854 2.488 1.00 0.00 C ATOM 561 C LEU A 41 -3.088 -12.624 3.347 1.00 0.00 C ATOM 562 O LEU A 41 -3.883 -11.684 3.373 1.00 0.00 O ATOM 563 CB LEU A 41 -3.618 -15.068 3.382 1.00 0.00 C ATOM 564 CG LEU A 41 -4.611 -16.099 2.845 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.689 -17.301 3.775 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.986 -15.472 2.666 1.00 0.00 C ATOM 0 H LEU A 41 -1.670 -14.917 1.851 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.249 -13.662 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.667 -15.569 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.979 -14.714 4.347 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.259 -16.441 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.401 -18.024 3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.706 -17.765 3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.017 -16.976 4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.680 -16.220 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.345 -15.102 3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.919 -14.644 1.960 1.00 0.00 H new ATOM 578 N ILE A 42 -1.959 -12.637 4.048 1.00 0.00 N ATOM 579 CA ILE A 42 -1.580 -11.521 4.906 1.00 0.00 C ATOM 580 C ILE A 42 -0.189 -11.004 4.552 1.00 0.00 C ATOM 581 O ILE A 42 0.673 -11.763 4.108 1.00 0.00 O ATOM 582 CB ILE A 42 -1.605 -11.920 6.393 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.405 -10.688 7.278 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.535 -12.964 6.679 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.840 -10.897 8.711 1.00 0.00 C ATOM 0 H ILE A 42 -1.291 -13.408 4.039 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.312 -10.731 4.739 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.579 -12.353 6.621 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.352 -10.407 7.264 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.963 -9.853 6.855 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.565 -13.236 7.734 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.719 -13.849 6.071 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.446 -12.555 6.437 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.669 -9.983 9.280 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.900 -11.148 8.736 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.264 -11.711 9.151 1.00 0.00 H new ATOM 597 N HIS A 43 0.023 -9.708 4.755 1.00 0.00 N ATOM 598 CA HIS A 43 1.311 -9.089 4.460 1.00 0.00 C ATOM 599 C HIS A 43 1.798 -9.485 3.069 1.00 0.00 C ATOM 600 O HIS A 43 2.931 -9.935 2.904 1.00 0.00 O ATOM 601 CB HIS A 43 2.346 -9.493 5.510 1.00 0.00 C ATOM 602 CG HIS A 43 1.868 -9.324 6.919 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.912 -10.336 7.855 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.335 -8.252 7.551 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.425 -9.895 9.000 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.068 -8.633 8.843 1.00 0.00 N ATOM 0 H HIS A 43 -0.679 -9.066 5.122 1.00 0.00 H new ATOM 0 HA HIS A 43 1.182 -8.007 4.486 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.624 -10.535 5.352 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.248 -8.897 5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.154 -7.279 7.120 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.334 -10.469 9.911 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.660 -8.038 9.564 1.00 0.00 H new ATOM 614 N GLN A 44 0.934 -9.313 2.074 1.00 0.00 N ATOM 615 CA GLN A 44 1.276 -9.653 0.698 1.00 0.00 C ATOM 616 C GLN A 44 2.455 -8.819 0.208 1.00 0.00 C ATOM 617 O GLN A 44 3.489 -9.358 -0.184 1.00 0.00 O ATOM 618 CB GLN A 44 0.070 -9.441 -0.218 1.00 0.00 C ATOM 619 CG GLN A 44 -1.096 -10.367 0.087 1.00 0.00 C ATOM 620 CD GLN A 44 -2.435 -9.764 -0.292 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.605 -9.246 -1.396 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.393 -9.828 0.625 1.00 0.00 N ATOM 0 H GLN A 44 -0.008 -8.940 2.195 1.00 0.00 H new ATOM 0 HA GLN A 44 1.562 -10.704 0.671 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.265 -8.408 -0.130 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.380 -9.589 -1.253 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.960 -11.306 -0.450 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.097 -10.605 1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.207 -10.267 1.527 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.315 -9.438 0.428 1.00 0.00 H new ATOM 631 N GLY A 45 2.292 -7.500 0.234 1.00 0.00 N ATOM 632 CA GLY A 45 3.350 -6.612 -0.211 1.00 0.00 C ATOM 633 C GLY A 45 3.452 -5.360 0.638 1.00 0.00 C ATOM 634 O GLY A 45 2.953 -5.322 1.762 1.00 0.00 O ATOM 0 H GLY A 45 1.446 -7.030 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.301 -7.144 -0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.171 -6.330 -1.249 1.00 0.00 H new ATOM 638 N MET A 46 4.101 -4.333 0.099 1.00 0.00 N ATOM 639 CA MET A 46 4.266 -3.074 0.815 1.00 0.00 C ATOM 640 C MET A 46 3.603 -1.927 0.059 1.00 0.00 C ATOM 641 O MET A 46 3.659 -1.865 -1.169 1.00 0.00 O ATOM 642 CB MET A 46 5.752 -2.771 1.022 1.00 0.00 C ATOM 643 CG MET A 46 6.597 -4.012 1.257 1.00 0.00 C ATOM 644 SD MET A 46 8.052 -3.681 2.270 1.00 0.00 S ATOM 645 CE MET A 46 7.285 -3.215 3.820 1.00 0.00 C ATOM 0 H MET A 46 4.521 -4.348 -0.830 1.00 0.00 H new ATOM 0 HA MET A 46 3.783 -3.172 1.787 1.00 0.00 H new ATOM 0 HB2 MET A 46 6.132 -2.243 0.148 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.863 -2.099 1.873 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.988 -4.775 1.742 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.913 -4.419 0.296 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.940 -3.489 4.647 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.116 -2.138 3.833 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.332 -3.733 3.925 1.00 0.00 H new ATOM 655 N LYS A 47 2.974 -1.021 0.800 1.00 0.00 N ATOM 656 CA LYS A 47 2.300 0.125 0.201 1.00 0.00 C ATOM 657 C LYS A 47 2.846 1.433 0.764 1.00 0.00 C ATOM 658 O LYS A 47 3.008 1.580 1.976 1.00 0.00 O ATOM 659 CB LYS A 47 0.792 0.041 0.446 1.00 0.00 C ATOM 660 CG LYS A 47 0.070 1.364 0.253 1.00 0.00 C ATOM 661 CD LYS A 47 -1.360 1.155 -0.215 1.00 0.00 C ATOM 662 CE LYS A 47 -2.246 0.644 0.911 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.220 -0.841 1.007 1.00 0.00 N ATOM 0 H LYS A 47 2.917 -1.058 1.818 1.00 0.00 H new ATOM 0 HA LYS A 47 2.489 0.106 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.363 -0.699 -0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.616 -0.314 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.069 1.920 1.191 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.608 1.970 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.760 2.094 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.373 0.444 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.916 1.075 1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.270 0.979 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.163 -1.188 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.953 -1.244 0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.526 -1.130 1.725 1.00 0.00 H new ATOM 677 N CYS A 48 3.127 2.382 -0.123 1.00 0.00 N ATOM 678 CA CYS A 48 3.653 3.679 0.285 1.00 0.00 C ATOM 679 C CYS A 48 2.592 4.488 1.026 1.00 0.00 C ATOM 680 O CYS A 48 1.406 4.160 0.986 1.00 0.00 O ATOM 681 CB CYS A 48 4.145 4.460 -0.935 1.00 0.00 C ATOM 682 SG CYS A 48 5.441 5.684 -0.561 1.00 0.00 S ATOM 0 H CYS A 48 2.999 2.277 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 48 4.491 3.507 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.528 3.756 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.298 4.972 -1.391 1.00 0.00 H new ATOM 0 HG CYS A 48 6.437 5.526 -1.381 1.00 0.00 H new ATOM 687 N ASP A 49 3.028 5.545 1.702 1.00 0.00 N ATOM 688 CA ASP A 49 2.117 6.402 2.452 1.00 0.00 C ATOM 689 C ASP A 49 1.852 7.703 1.699 1.00 0.00 C ATOM 690 O ASP A 49 0.905 8.428 2.006 1.00 0.00 O ATOM 691 CB ASP A 49 2.692 6.707 3.836 1.00 0.00 C ATOM 692 CG ASP A 49 1.698 7.422 4.731 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.866 6.735 5.359 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.753 8.668 4.802 1.00 0.00 O ATOM 0 H ASP A 49 4.007 5.829 1.746 1.00 0.00 H new ATOM 0 HA ASP A 49 1.172 5.872 2.569 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.000 5.776 4.311 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.586 7.321 3.728 1.00 0.00 H new ATOM 699 N THR A 50 2.695 7.993 0.713 1.00 0.00 N ATOM 700 CA THR A 50 2.554 9.206 -0.081 1.00 0.00 C ATOM 701 C THR A 50 2.110 8.884 -1.503 1.00 0.00 C ATOM 702 O THR A 50 1.173 9.489 -2.025 1.00 0.00 O ATOM 703 CB THR A 50 3.873 10.000 -0.134 1.00 0.00 C ATOM 704 OG1 THR A 50 3.717 11.155 -0.966 1.00 0.00 O ATOM 705 CG2 THR A 50 5.004 9.134 -0.668 1.00 0.00 C ATOM 0 H THR A 50 3.483 7.403 0.445 1.00 0.00 H new ATOM 0 HA THR A 50 1.792 9.815 0.405 1.00 0.00 H new ATOM 0 HB THR A 50 4.123 10.314 0.879 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.559 11.655 -0.993 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.925 9.716 -0.696 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.140 8.271 -0.017 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.758 8.794 -1.674 1.00 0.00 H new ATOM 713 N CYS A 51 2.788 7.926 -2.127 1.00 0.00 N ATOM 714 CA CYS A 51 2.464 7.522 -3.490 1.00 0.00 C ATOM 715 C CYS A 51 1.670 6.219 -3.496 1.00 0.00 C ATOM 716 O CYS A 51 1.428 5.633 -4.552 1.00 0.00 O ATOM 717 CB CYS A 51 3.743 7.357 -4.313 1.00 0.00 C ATOM 718 SG CYS A 51 4.622 5.790 -4.015 1.00 0.00 S ATOM 0 H CYS A 51 3.566 7.415 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 51 1.850 8.303 -3.938 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.492 7.425 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.415 8.186 -4.091 1.00 0.00 H new ATOM 0 HG CYS A 51 5.111 5.789 -2.810 1.00 0.00 H new ATOM 723 N ASP A 52 1.268 5.772 -2.312 1.00 0.00 N ATOM 724 CA ASP A 52 0.500 4.539 -2.181 1.00 0.00 C ATOM 725 C ASP A 52 0.913 3.526 -3.244 1.00 0.00 C ATOM 726 O ASP A 52 0.066 2.912 -3.892 1.00 0.00 O ATOM 727 CB ASP A 52 -0.997 4.831 -2.291 1.00 0.00 C ATOM 728 CG ASP A 52 -1.442 5.938 -1.356 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.382 5.735 -0.125 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.850 7.008 -1.854 1.00 0.00 O ATOM 0 H ASP A 52 1.461 6.245 -1.429 1.00 0.00 H new ATOM 0 HA ASP A 52 0.708 4.113 -1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.235 5.109 -3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.558 3.924 -2.068 1.00 0.00 H new ATOM 735 N MET A 53 2.219 3.357 -3.417 1.00 0.00 N ATOM 736 CA MET A 53 2.744 2.418 -4.402 1.00 0.00 C ATOM 737 C MET A 53 2.718 0.992 -3.862 1.00 0.00 C ATOM 738 O MET A 53 3.277 0.709 -2.803 1.00 0.00 O ATOM 739 CB MET A 53 4.173 2.801 -4.793 1.00 0.00 C ATOM 740 CG MET A 53 5.000 1.630 -5.297 1.00 0.00 C ATOM 741 SD MET A 53 6.755 2.023 -5.427 1.00 0.00 S ATOM 742 CE MET A 53 6.899 2.349 -7.183 1.00 0.00 C ATOM 0 H MET A 53 2.934 3.858 -2.888 1.00 0.00 H new ATOM 0 HA MET A 53 2.108 2.465 -5.286 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.136 3.568 -5.566 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.671 3.242 -3.930 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.870 0.783 -4.624 1.00 0.00 H new ATOM 0 HG3 MET A 53 4.628 1.321 -6.274 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.931 2.607 -7.422 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.609 1.460 -7.743 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.245 3.178 -7.454 1.00 0.00 H new ATOM 752 N ASN A 54 2.063 0.098 -4.596 1.00 0.00 N ATOM 753 CA ASN A 54 1.963 -1.299 -4.189 1.00 0.00 C ATOM 754 C ASN A 54 3.068 -2.133 -4.831 1.00 0.00 C ATOM 755 O ASN A 54 2.974 -2.515 -5.997 1.00 0.00 O ATOM 756 CB ASN A 54 0.594 -1.866 -4.570 1.00 0.00 C ATOM 757 CG ASN A 54 -0.496 -0.812 -4.544 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.779 -0.221 -3.502 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.113 -0.571 -5.695 1.00 0.00 N ATOM 0 H ASN A 54 1.594 0.316 -5.475 1.00 0.00 H new ATOM 0 HA ASN A 54 2.080 -1.345 -3.106 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.649 -2.303 -5.567 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.333 -2.671 -3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.854 0.128 -5.740 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.846 -1.085 -6.534 1.00 0.00 H new ATOM 766 N VAL A 55 4.114 -2.413 -4.060 1.00 0.00 N ATOM 767 CA VAL A 55 5.236 -3.203 -4.552 1.00 0.00 C ATOM 768 C VAL A 55 5.487 -4.415 -3.661 1.00 0.00 C ATOM 769 O VAL A 55 5.058 -4.451 -2.508 1.00 0.00 O ATOM 770 CB VAL A 55 6.524 -2.362 -4.629 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.504 -1.466 -5.858 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.699 -1.538 -3.362 1.00 0.00 C ATOM 0 H VAL A 55 4.208 -2.104 -3.092 1.00 0.00 H new ATOM 0 HA VAL A 55 4.970 -3.540 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 55 7.374 -3.039 -4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.422 -0.879 -5.896 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.429 -2.081 -6.755 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.647 -0.795 -5.805 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.614 -0.950 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.847 -0.869 -3.242 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.762 -2.203 -2.501 1.00 0.00 H new ATOM 782 N HIS A 56 6.185 -5.407 -4.205 1.00 0.00 N ATOM 783 CA HIS A 56 6.495 -6.622 -3.459 1.00 0.00 C ATOM 784 C HIS A 56 7.588 -6.362 -2.427 1.00 0.00 C ATOM 785 O HIS A 56 8.360 -5.411 -2.551 1.00 0.00 O ATOM 786 CB HIS A 56 6.932 -7.734 -4.413 1.00 0.00 C ATOM 787 CG HIS A 56 5.847 -8.189 -5.340 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.739 -7.754 -6.644 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.818 -9.047 -5.145 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.690 -8.324 -7.211 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.114 -9.114 -6.322 1.00 0.00 N ATOM 0 H HIS A 56 6.546 -5.394 -5.159 1.00 0.00 H new ATOM 0 HA HIS A 56 5.593 -6.937 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.779 -7.383 -5.003 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.281 -8.586 -3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.593 -9.580 -4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.360 -8.170 -8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.282 -9.681 -6.484 1.00 0.00 H new ATOM 799 N LYS A 57 7.647 -7.213 -1.408 1.00 0.00 N ATOM 800 CA LYS A 57 8.646 -7.077 -0.354 1.00 0.00 C ATOM 801 C LYS A 57 10.054 -7.049 -0.939 1.00 0.00 C ATOM 802 O LYS A 57 10.938 -6.370 -0.418 1.00 0.00 O ATOM 803 CB LYS A 57 8.520 -8.228 0.647 1.00 0.00 C ATOM 804 CG LYS A 57 7.570 -7.935 1.795 1.00 0.00 C ATOM 805 CD LYS A 57 7.853 -8.825 2.993 1.00 0.00 C ATOM 806 CE LYS A 57 7.496 -8.131 4.299 1.00 0.00 C ATOM 807 NZ LYS A 57 7.111 -9.104 5.358 1.00 0.00 N ATOM 0 H LYS A 57 7.015 -8.004 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 57 8.468 -6.134 0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.177 -9.119 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.506 -8.456 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.663 -6.889 2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.542 -8.084 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.283 -9.750 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.908 -9.100 3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.346 -7.540 4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.674 -7.436 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.875 -8.591 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.284 -9.650 5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.905 -9.751 5.540 1.00 0.00 H new ATOM 821 N GLN A 58 10.254 -7.790 -2.024 1.00 0.00 N ATOM 822 CA GLN A 58 11.555 -7.848 -2.680 1.00 0.00 C ATOM 823 C GLN A 58 11.651 -6.812 -3.795 1.00 0.00 C ATOM 824 O GLN A 58 12.716 -6.608 -4.377 1.00 0.00 O ATOM 825 CB GLN A 58 11.803 -9.248 -3.245 1.00 0.00 C ATOM 826 CG GLN A 58 11.144 -9.484 -4.595 1.00 0.00 C ATOM 827 CD GLN A 58 12.037 -9.093 -5.756 1.00 0.00 C ATOM 828 OE1 GLN A 58 13.213 -8.778 -5.572 1.00 0.00 O ATOM 829 NE2 GLN A 58 11.481 -9.111 -6.962 1.00 0.00 N ATOM 0 H GLN A 58 9.532 -8.358 -2.467 1.00 0.00 H new ATOM 0 HA GLN A 58 12.319 -7.624 -1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.877 -9.407 -3.341 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.434 -9.988 -2.535 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.877 -10.537 -4.686 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.216 -8.914 -4.647 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.503 -9.379 -7.069 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.033 -8.857 -7.782 1.00 0.00 H new ATOM 838 N CYS A 59 10.530 -6.161 -4.087 1.00 0.00 N ATOM 839 CA CYS A 59 10.486 -5.146 -5.133 1.00 0.00 C ATOM 840 C CYS A 59 10.747 -3.758 -4.556 1.00 0.00 C ATOM 841 O CYS A 59 11.146 -2.840 -5.273 1.00 0.00 O ATOM 842 CB CYS A 59 9.128 -5.169 -5.838 1.00 0.00 C ATOM 843 SG CYS A 59 9.056 -6.286 -7.276 1.00 0.00 S ATOM 0 H CYS A 59 9.640 -6.318 -3.614 1.00 0.00 H new ATOM 0 HA CYS A 59 11.269 -5.373 -5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.363 -5.467 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.882 -4.158 -6.164 1.00 0.00 H new ATOM 0 HG CYS A 59 7.931 -6.938 -7.263 1.00 0.00 H new ATOM 848 N VAL A 60 10.520 -3.612 -3.254 1.00 0.00 N ATOM 849 CA VAL A 60 10.732 -2.337 -2.579 1.00 0.00 C ATOM 850 C VAL A 60 12.217 -2.004 -2.489 1.00 0.00 C ATOM 851 O VAL A 60 12.600 -0.834 -2.461 1.00 0.00 O ATOM 852 CB VAL A 60 10.132 -2.347 -1.160 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.628 -2.563 -1.218 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.801 -3.414 -0.307 1.00 0.00 C ATOM 0 H VAL A 60 10.189 -4.361 -2.646 1.00 0.00 H new ATOM 0 HA VAL A 60 10.227 -1.576 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 60 10.317 -1.377 -0.698 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.222 -2.567 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.167 -1.759 -1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.416 -3.518 -1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.365 -3.407 0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.649 -4.392 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.869 -3.208 -0.238 1.00 0.00 H new ATOM 864 N ILE A 61 13.049 -3.039 -2.445 1.00 0.00 N ATOM 865 CA ILE A 61 14.492 -2.855 -2.359 1.00 0.00 C ATOM 866 C ILE A 61 15.054 -2.305 -3.666 1.00 0.00 C ATOM 867 O ILE A 61 16.152 -1.750 -3.696 1.00 0.00 O ATOM 868 CB ILE A 61 15.209 -4.176 -2.022 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.676 -3.913 -1.679 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.098 -5.151 -3.184 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.367 -5.093 -1.033 1.00 0.00 C ATOM 0 H ILE A 61 12.748 -4.013 -2.467 1.00 0.00 H new ATOM 0 HA ILE A 61 14.672 -2.138 -1.558 1.00 0.00 H new ATOM 0 HB ILE A 61 14.726 -4.622 -1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.211 -3.643 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.736 -3.056 -1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.610 -6.079 -2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.047 -5.359 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.558 -4.714 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.404 -4.834 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.857 -5.350 -0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.339 -5.946 -1.710 1.00 0.00 H new ATOM 883 N ASN A 62 14.293 -2.460 -4.744 1.00 0.00 N ATOM 884 CA ASN A 62 14.714 -1.977 -6.054 1.00 0.00 C ATOM 885 C ASN A 62 14.273 -0.533 -6.268 1.00 0.00 C ATOM 886 O ASN A 62 15.034 0.292 -6.775 1.00 0.00 O ATOM 887 CB ASN A 62 14.139 -2.867 -7.157 1.00 0.00 C ATOM 888 CG ASN A 62 14.945 -4.137 -7.355 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.940 -4.147 -8.080 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.518 -5.215 -6.708 1.00 0.00 N ATOM 0 H ASN A 62 13.381 -2.917 -4.736 1.00 0.00 H new ATOM 0 HA ASN A 62 15.803 -2.016 -6.096 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.110 -3.128 -6.910 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.110 -2.309 -8.093 1.00 0.00 H new ATOM 0 HD21 ASN A 62 15.020 -6.098 -6.801 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.688 -5.160 -6.118 1.00 0.00 H new ATOM 897 N VAL A 63 13.038 -0.232 -5.879 1.00 0.00 N ATOM 898 CA VAL A 63 12.495 1.113 -6.027 1.00 0.00 C ATOM 899 C VAL A 63 13.505 2.165 -5.581 1.00 0.00 C ATOM 900 O VAL A 63 14.193 2.012 -4.572 1.00 0.00 O ATOM 901 CB VAL A 63 11.197 1.286 -5.216 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.649 2.696 -5.380 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.164 0.252 -5.637 1.00 0.00 C ATOM 0 H VAL A 63 12.394 -0.902 -5.459 1.00 0.00 H new ATOM 0 HA VAL A 63 12.274 1.251 -7.085 1.00 0.00 H new ATOM 0 HB VAL A 63 11.425 1.130 -4.161 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.732 2.800 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.386 3.416 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.436 2.883 -6.432 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.253 0.389 -5.054 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.938 0.374 -6.696 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.559 -0.749 -5.463 1.00 0.00 H new ATOM 913 N PRO A 64 13.596 3.260 -6.350 1.00 0.00 N ATOM 914 CA PRO A 64 14.518 4.360 -6.053 1.00 0.00 C ATOM 915 C PRO A 64 14.104 5.146 -4.814 1.00 0.00 C ATOM 916 O PRO A 64 12.947 5.544 -4.677 1.00 0.00 O ATOM 917 CB PRO A 64 14.429 5.243 -7.300 1.00 0.00 C ATOM 918 CG PRO A 64 13.085 4.954 -7.874 1.00 0.00 C ATOM 919 CD PRO A 64 12.806 3.509 -7.567 1.00 0.00 C ATOM 0 HA PRO A 64 15.525 4.001 -5.838 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.532 6.298 -7.046 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.222 5.007 -8.010 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.325 5.600 -7.434 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.073 5.134 -8.949 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.744 3.332 -7.400 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.113 2.858 -8.385 1.00 0.00 H new ATOM 927 N SER A 65 15.056 5.365 -3.912 1.00 0.00 N ATOM 928 CA SER A 65 14.789 6.100 -2.682 1.00 0.00 C ATOM 929 C SER A 65 13.725 7.170 -2.908 1.00 0.00 C ATOM 930 O SER A 65 12.646 7.125 -2.315 1.00 0.00 O ATOM 931 CB SER A 65 16.073 6.745 -2.159 1.00 0.00 C ATOM 932 OG SER A 65 16.700 7.522 -3.165 1.00 0.00 O ATOM 0 H SER A 65 16.019 5.044 -4.011 1.00 0.00 H new ATOM 0 HA SER A 65 14.417 5.393 -1.940 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.843 7.374 -1.299 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.758 5.971 -1.813 1.00 0.00 H new ATOM 0 HG SER A 65 17.518 7.925 -2.805 1.00 0.00 H new ATOM 938 N LEU A 66 14.036 8.131 -3.770 1.00 0.00 N ATOM 939 CA LEU A 66 13.108 9.214 -4.077 1.00 0.00 C ATOM 940 C LEU A 66 11.702 8.674 -4.320 1.00 0.00 C ATOM 941 O LEU A 66 11.523 7.495 -4.627 1.00 0.00 O ATOM 942 CB LEU A 66 13.587 9.991 -5.305 1.00 0.00 C ATOM 943 CG LEU A 66 13.869 9.159 -6.557 1.00 0.00 C ATOM 944 CD1 LEU A 66 12.582 8.891 -7.321 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.883 9.864 -7.447 1.00 0.00 C ATOM 0 H LEU A 66 14.924 8.183 -4.269 1.00 0.00 H new ATOM 0 HA LEU A 66 13.077 9.886 -3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.835 10.740 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.497 10.529 -5.038 1.00 0.00 H new ATOM 0 HG LEU A 66 14.289 8.202 -6.248 1.00 0.00 H new ATOM 0 HD11 LEU A 66 12.803 8.298 -8.209 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.887 8.345 -6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.132 9.838 -7.620 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.072 9.258 -8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.490 10.835 -7.748 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.814 10.004 -6.898 1.00 0.00 H new ATOM 957 N CYS A 67 10.707 9.544 -4.181 1.00 0.00 N ATOM 958 CA CYS A 67 9.317 9.156 -4.387 1.00 0.00 C ATOM 959 C CYS A 67 8.460 10.368 -4.740 1.00 0.00 C ATOM 960 O CYS A 67 8.733 11.484 -4.299 1.00 0.00 O ATOM 961 CB CYS A 67 8.765 8.475 -3.133 1.00 0.00 C ATOM 962 SG CYS A 67 6.949 8.328 -3.105 1.00 0.00 S ATOM 0 H CYS A 67 10.838 10.523 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 67 9.282 8.454 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.201 7.479 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.087 9.036 -2.256 1.00 0.00 H new ATOM 0 HG CYS A 67 6.600 7.429 -2.233 1.00 0.00 H new