USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 143:sc= -0.487 USER MOD Set 1.2: A 34 CYS SG : rot -53:sc= -0.0757 USER MOD Set 1.3: A 56 HIS : no HD1:sc= -5.11! C(o=-8!,f=-9.8!) USER MOD Set 1.4: A 58 GLN : amide:sc= -2.13 K(o=-8,f=-9.5!) USER MOD Set 1.5: A 59 CYS SG : rot 134:sc= -0.151 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -5.62! C(o=-12!,f=-13!) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= -0.788! USER MOD Set 2.3: A 51 CYS SG : rot -68:sc= -1.77 USER MOD Set 2.4: A 67 CYS SG : rot 136:sc= -3.54! USER MOD Set 3.1: A 24 THR OG1 : rot 149:sc= 0.442 USER MOD Set 3.2: A 44 GLN : amide:sc=-0.00332 X(o=0.44,f=0.2) USER MOD Single : A 16 SER OG : rot 180:sc= -0.566 USER MOD Single : A 17 LYS NZ :NH3+ 143:sc= -0.357 (180deg=-1.88!) USER MOD Single : A 19 LYS NZ :NH3+ 121:sc= -0.0527 (180deg=-0.349) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.0055) USER MOD Single : A 25 TYR OH : rot 80:sc= -0.321 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 155:sc= 0.175 USER MOD Single : A 33 HIS : no HD1:sc= -4.12! X(o=-4.1!,f=-3.8) 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 :FLIP no HD1:sc= -0.165 F(o=-0.78,f=-0.17) USER MOD Single : A 46 MET CE :methyl 175:sc= -1.4 (180deg=-1.49) USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= -0.0939 (180deg=-0.42) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -151:sc= -2.04 (180deg=-5.26!) USER MOD Single : A 54 ASN : amide:sc= -5.19! C(o=-5.2!,f=-10!) USER MOD Single : A 57 LYS NZ :NH3+ -170:sc= -0.108 (180deg=-0.314) USER MOD Single : A 62 ASN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.133 12.542 0.458 1.00 0.00 N ATOM 176 CA SER A 16 11.791 11.852 -0.780 1.00 0.00 C ATOM 177 C SER A 16 11.689 10.347 -0.552 1.00 0.00 C ATOM 178 O SER A 16 10.959 9.649 -1.256 1.00 0.00 O ATOM 179 CB SER A 16 12.836 12.146 -1.858 1.00 0.00 C ATOM 180 OG SER A 16 14.050 11.467 -1.591 1.00 0.00 O ATOM 0 HA SER A 16 10.821 12.218 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.453 11.843 -2.832 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.019 13.219 -1.908 1.00 0.00 H new ATOM 0 HG SER A 16 14.700 11.670 -2.295 1.00 0.00 H new ATOM 186 N LYS A 17 12.426 9.853 0.436 1.00 0.00 N ATOM 187 CA LYS A 17 12.420 8.432 0.760 1.00 0.00 C ATOM 188 C LYS A 17 10.997 7.882 0.768 1.00 0.00 C ATOM 189 O LYS A 17 10.042 8.607 1.048 1.00 0.00 O ATOM 190 CB LYS A 17 13.077 8.194 2.122 1.00 0.00 C ATOM 191 CG LYS A 17 14.594 8.163 2.068 1.00 0.00 C ATOM 192 CD LYS A 17 15.104 6.870 1.454 1.00 0.00 C ATOM 193 CE LYS A 17 15.185 5.757 2.488 1.00 0.00 C ATOM 194 NZ LYS A 17 13.896 5.022 2.614 1.00 0.00 N ATOM 0 H LYS A 17 13.036 10.417 1.027 1.00 0.00 H new ATOM 0 HA LYS A 17 12.990 7.908 -0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.762 8.979 2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.717 7.249 2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.956 9.011 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.997 8.273 3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.444 6.566 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.089 7.036 1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.975 5.060 2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.458 6.179 3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.086 4.012 2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.357 5.402 3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.343 5.139 1.741 1.00 0.00 H new ATOM 208 N HIS A 18 10.862 6.596 0.460 1.00 0.00 N ATOM 209 CA HIS A 18 9.555 5.949 0.434 1.00 0.00 C ATOM 210 C HIS A 18 9.115 5.557 1.841 1.00 0.00 C ATOM 211 O HIS A 18 9.944 5.274 2.706 1.00 0.00 O ATOM 212 CB HIS A 18 9.593 4.712 -0.465 1.00 0.00 C ATOM 213 CG HIS A 18 9.303 5.009 -1.904 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.024 5.143 -2.402 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.136 5.199 -2.954 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.083 5.401 -3.696 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.353 5.440 -4.056 1.00 0.00 N ATOM 0 H HIS A 18 11.641 5.982 0.225 1.00 0.00 H new ATOM 0 HA HIS A 18 8.833 6.659 0.032 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.576 4.248 -0.389 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.868 3.985 -0.099 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.215 5.167 -2.930 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.236 5.554 -4.349 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.697 5.620 -4.999 1.00 0.00 H new ATOM 225 N LYS A 19 7.805 5.542 2.063 1.00 0.00 N ATOM 226 CA LYS A 19 7.253 5.184 3.365 1.00 0.00 C ATOM 227 C LYS A 19 6.485 3.869 3.287 1.00 0.00 C ATOM 228 O LYS A 19 5.473 3.688 3.965 1.00 0.00 O ATOM 229 CB LYS A 19 6.332 6.295 3.874 1.00 0.00 C ATOM 230 CG LYS A 19 7.040 7.622 4.086 1.00 0.00 C ATOM 231 CD LYS A 19 6.061 8.784 4.078 1.00 0.00 C ATOM 232 CE LYS A 19 6.783 10.120 3.986 1.00 0.00 C ATOM 233 NZ LYS A 19 7.472 10.289 2.677 1.00 0.00 N ATOM 0 H LYS A 19 7.105 5.774 1.358 1.00 0.00 H new ATOM 0 HA LYS A 19 8.082 5.060 4.062 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.519 6.436 3.162 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.881 5.979 4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.575 7.602 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.785 7.767 3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.378 8.680 3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.456 8.758 4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.067 10.930 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.512 10.195 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.104 11.136 2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.494 10.397 2.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.299 9.453 2.083 1.00 0.00 H new ATOM 247 N PHE A 20 6.972 2.952 2.457 1.00 0.00 N ATOM 248 CA PHE A 20 6.331 1.653 2.291 1.00 0.00 C ATOM 249 C PHE A 20 6.114 0.978 3.642 1.00 0.00 C ATOM 250 O PHE A 20 6.910 1.141 4.567 1.00 0.00 O ATOM 251 CB PHE A 20 7.179 0.753 1.390 1.00 0.00 C ATOM 252 CG PHE A 20 7.272 1.243 -0.027 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.140 1.664 -0.705 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.493 1.280 -0.682 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.222 2.115 -2.009 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.581 1.730 -1.986 1.00 0.00 C ATOM 257 CZ PHE A 20 7.445 2.147 -2.650 1.00 0.00 C ATOM 0 H PHE A 20 7.809 3.085 1.889 1.00 0.00 H new ATOM 0 HA PHE A 20 5.360 1.812 1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.183 0.677 1.807 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.756 -0.252 1.392 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.181 1.640 -0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.385 0.954 -0.168 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.332 2.442 -2.526 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.538 1.755 -2.485 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.512 2.498 -3.669 1.00 0.00 H new ATOM 267 N LYS A 21 5.029 0.218 3.749 1.00 0.00 N ATOM 268 CA LYS A 21 4.705 -0.484 4.986 1.00 0.00 C ATOM 269 C LYS A 21 4.043 -1.827 4.692 1.00 0.00 C ATOM 270 O LYS A 21 3.105 -1.906 3.898 1.00 0.00 O ATOM 271 CB LYS A 21 3.781 0.372 5.855 1.00 0.00 C ATOM 272 CG LYS A 21 4.516 1.181 6.910 1.00 0.00 C ATOM 273 CD LYS A 21 4.638 0.414 8.216 1.00 0.00 C ATOM 274 CE LYS A 21 5.937 0.743 8.936 1.00 0.00 C ATOM 275 NZ LYS A 21 5.794 0.634 10.414 1.00 0.00 N ATOM 0 H LYS A 21 4.359 0.072 2.994 1.00 0.00 H new ATOM 0 HA LYS A 21 5.635 -0.667 5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.220 1.052 5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.055 -0.276 6.346 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.510 1.439 6.545 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.987 2.118 7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.792 0.654 8.861 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.592 -0.657 8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.722 0.067 8.596 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.251 1.754 8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.700 0.866 10.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.063 1.297 10.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.519 -0.337 10.665 1.00 0.00 H new ATOM 289 N ILE A 22 4.536 -2.878 5.337 1.00 0.00 N ATOM 290 CA ILE A 22 3.991 -4.216 5.146 1.00 0.00 C ATOM 291 C ILE A 22 2.526 -4.278 5.567 1.00 0.00 C ATOM 292 O ILE A 22 2.214 -4.381 6.754 1.00 0.00 O ATOM 293 CB ILE A 22 4.787 -5.268 5.942 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.172 -6.656 5.751 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.826 -4.897 7.417 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.283 -7.177 4.336 1.00 0.00 C ATOM 0 H ILE A 22 5.312 -2.829 5.997 1.00 0.00 H new ATOM 0 HA ILE A 22 4.071 -4.440 4.082 1.00 0.00 H new ATOM 0 HB ILE A 22 5.810 -5.290 5.566 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.661 -7.357 6.427 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.120 -6.621 6.035 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.392 -5.649 7.967 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.305 -3.925 7.535 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.809 -4.850 7.807 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.826 -8.165 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.769 -6.497 3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.334 -7.245 4.055 1.00 0.00 H new ATOM 308 N HIS A 23 1.631 -4.215 4.587 1.00 0.00 N ATOM 309 CA HIS A 23 0.198 -4.266 4.855 1.00 0.00 C ATOM 310 C HIS A 23 -0.521 -5.108 3.806 1.00 0.00 C ATOM 311 O HIS A 23 -0.096 -5.178 2.652 1.00 0.00 O ATOM 312 CB HIS A 23 -0.388 -2.854 4.883 1.00 0.00 C ATOM 313 CG HIS A 23 -1.763 -2.788 5.473 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.710 -1.869 5.074 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.349 -3.535 6.438 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.818 -2.052 5.768 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.626 -3.057 6.603 1.00 0.00 N ATOM 0 H HIS A 23 1.872 -4.129 3.600 1.00 0.00 H new ATOM 0 HA HIS A 23 0.052 -4.731 5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.275 -2.205 5.455 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.418 -2.462 3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.897 -4.354 6.977 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.727 -1.477 5.670 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.314 -3.419 7.263 1.00 0.00 H new ATOM 325 N THR A 24 -1.614 -5.747 4.213 1.00 0.00 N ATOM 326 CA THR A 24 -2.391 -6.585 3.310 1.00 0.00 C ATOM 327 C THR A 24 -3.433 -5.765 2.559 1.00 0.00 C ATOM 328 O THR A 24 -3.972 -4.793 3.088 1.00 0.00 O ATOM 329 CB THR A 24 -3.099 -7.723 4.069 1.00 0.00 C ATOM 330 OG1 THR A 24 -3.877 -8.509 3.159 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.998 -7.167 5.162 1.00 0.00 C ATOM 0 H THR A 24 -1.981 -5.699 5.164 1.00 0.00 H new ATOM 0 HA THR A 24 -1.689 -7.016 2.596 1.00 0.00 H new ATOM 0 HB THR A 24 -2.337 -8.351 4.531 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.911 -9.436 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.487 -7.989 5.684 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.399 -6.593 5.869 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.753 -6.519 4.717 1.00 0.00 H new ATOM 339 N TYR A 25 -3.714 -6.163 1.323 1.00 0.00 N ATOM 340 CA TYR A 25 -4.691 -5.463 0.498 1.00 0.00 C ATOM 341 C TYR A 25 -6.037 -6.181 0.520 1.00 0.00 C ATOM 342 O TYR A 25 -6.102 -7.398 0.689 1.00 0.00 O ATOM 343 CB TYR A 25 -4.186 -5.348 -0.941 1.00 0.00 C ATOM 344 CG TYR A 25 -2.813 -4.724 -1.053 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.678 -5.420 -0.656 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.651 -3.439 -1.555 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.422 -4.854 -0.755 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.399 -2.865 -1.660 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.287 -3.577 -1.258 1.00 0.00 C ATOM 350 OH TYR A 25 0.962 -3.008 -1.360 1.00 0.00 O ATOM 0 H TYR A 25 -3.279 -6.967 0.871 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.826 -4.463 0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.162 -6.341 -1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.894 -4.754 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.780 -6.421 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.519 -2.879 -1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.450 -5.408 -0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.291 -1.865 -2.054 1.00 0.00 H new ATOM 0 HH TYR A 25 1.411 -3.346 -2.163 1.00 0.00 H new ATOM 360 N GLY A 26 -7.111 -5.416 0.347 1.00 0.00 N ATOM 361 CA GLY A 26 -8.442 -5.995 0.350 1.00 0.00 C ATOM 362 C GLY A 26 -8.811 -6.609 -0.986 1.00 0.00 C ATOM 363 O GLY A 26 -9.793 -7.344 -1.090 1.00 0.00 O ATOM 0 H GLY A 26 -7.083 -4.406 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.501 -6.758 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.169 -5.224 0.605 1.00 0.00 H new ATOM 367 N SER A 27 -8.022 -6.305 -2.012 1.00 0.00 N ATOM 368 CA SER A 27 -8.274 -6.828 -3.350 1.00 0.00 C ATOM 369 C SER A 27 -6.965 -7.180 -4.051 1.00 0.00 C ATOM 370 O SER A 27 -5.882 -6.753 -3.650 1.00 0.00 O ATOM 371 CB SER A 27 -9.052 -5.806 -4.181 1.00 0.00 C ATOM 372 OG SER A 27 -10.448 -6.039 -4.100 1.00 0.00 O ATOM 0 H SER A 27 -7.204 -5.700 -1.942 1.00 0.00 H new ATOM 0 HA SER A 27 -8.869 -7.736 -3.253 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.827 -4.799 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.731 -5.859 -5.221 1.00 0.00 H new ATOM 0 HG SER A 27 -10.923 -5.372 -4.638 1.00 0.00 H new ATOM 378 N PRO A 28 -7.066 -7.977 -5.125 1.00 0.00 N ATOM 379 CA PRO A 28 -5.901 -8.405 -5.905 1.00 0.00 C ATOM 380 C PRO A 28 -5.279 -7.257 -6.694 1.00 0.00 C ATOM 381 O PRO A 28 -5.759 -6.897 -7.769 1.00 0.00 O ATOM 382 CB PRO A 28 -6.478 -9.456 -6.856 1.00 0.00 C ATOM 383 CG PRO A 28 -7.918 -9.099 -6.988 1.00 0.00 C ATOM 384 CD PRO A 28 -8.325 -8.523 -5.660 1.00 0.00 C ATOM 0 HA PRO A 28 -5.099 -8.780 -5.269 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.975 -9.434 -7.823 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.355 -10.462 -6.455 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.069 -8.376 -7.790 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.517 -9.976 -7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.083 -7.748 -5.773 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.744 -9.285 -5.003 1.00 0.00 H new ATOM 392 N THR A 29 -4.207 -6.686 -6.153 1.00 0.00 N ATOM 393 CA THR A 29 -3.520 -5.579 -6.806 1.00 0.00 C ATOM 394 C THR A 29 -2.302 -6.068 -7.581 1.00 0.00 C ATOM 395 O THR A 29 -1.776 -7.149 -7.314 1.00 0.00 O ATOM 396 CB THR A 29 -3.072 -4.516 -5.786 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.886 -4.591 -4.610 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.162 -3.120 -6.383 1.00 0.00 C ATOM 0 H THR A 29 -3.796 -6.972 -5.264 1.00 0.00 H new ATOM 0 HA THR A 29 -4.232 -5.130 -7.499 1.00 0.00 H new ATOM 0 HB THR A 29 -2.033 -4.714 -5.522 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.390 -4.230 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.840 -2.387 -5.644 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.518 -3.057 -7.260 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.192 -2.914 -6.674 1.00 0.00 H new ATOM 406 N PHE A 30 -1.857 -5.266 -8.543 1.00 0.00 N ATOM 407 CA PHE A 30 -0.700 -5.618 -9.357 1.00 0.00 C ATOM 408 C PHE A 30 0.476 -4.693 -9.061 1.00 0.00 C ATOM 409 O PHE A 30 0.349 -3.469 -9.121 1.00 0.00 O ATOM 410 CB PHE A 30 -1.056 -5.548 -10.844 1.00 0.00 C ATOM 411 CG PHE A 30 -1.692 -6.804 -11.368 1.00 0.00 C ATOM 412 CD1 PHE A 30 -0.916 -7.900 -11.709 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.067 -6.888 -11.519 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.498 -9.057 -12.191 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.655 -8.043 -12.000 1.00 0.00 C ATOM 416 CZ PHE A 30 -2.870 -9.128 -12.337 1.00 0.00 C ATOM 0 H PHE A 30 -2.280 -4.368 -8.778 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.409 -6.638 -9.107 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.735 -4.711 -11.008 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.152 -5.342 -11.417 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.157 -7.849 -11.597 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.686 -6.042 -11.258 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.881 -9.904 -12.453 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.728 -8.097 -12.112 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.328 -10.031 -12.714 1.00 0.00 H new ATOM 426 N CYS A 31 1.621 -5.285 -8.739 1.00 0.00 N ATOM 427 CA CYS A 31 2.821 -4.516 -8.431 1.00 0.00 C ATOM 428 C CYS A 31 3.003 -3.372 -9.424 1.00 0.00 C ATOM 429 O CYS A 31 2.444 -3.393 -10.521 1.00 0.00 O ATOM 430 CB CYS A 31 4.052 -5.424 -8.449 1.00 0.00 C ATOM 431 SG CYS A 31 5.564 -4.640 -7.801 1.00 0.00 S ATOM 0 H CYS A 31 1.743 -6.296 -8.684 1.00 0.00 H new ATOM 0 HA CYS A 31 2.706 -4.092 -7.433 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.839 -6.318 -7.863 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.235 -5.750 -9.473 1.00 0.00 H new ATOM 0 HG CYS A 31 6.258 -5.517 -7.139 1.00 0.00 H new ATOM 436 N ASP A 32 3.790 -2.376 -9.032 1.00 0.00 N ATOM 437 CA ASP A 32 4.048 -1.223 -9.888 1.00 0.00 C ATOM 438 C ASP A 32 5.482 -1.243 -10.408 1.00 0.00 C ATOM 439 O ASP A 32 5.796 -0.609 -11.416 1.00 0.00 O ATOM 440 CB ASP A 32 3.787 0.075 -9.123 1.00 0.00 C ATOM 441 CG ASP A 32 3.359 1.208 -10.035 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.223 1.748 -10.757 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.159 1.554 -10.027 1.00 0.00 O ATOM 0 H ASP A 32 4.260 -2.343 -8.127 1.00 0.00 H new ATOM 0 HA ASP A 32 3.371 -1.275 -10.741 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.014 -0.097 -8.374 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.691 0.365 -8.587 1.00 0.00 H new ATOM 448 N HIS A 33 6.348 -1.974 -9.714 1.00 0.00 N ATOM 449 CA HIS A 33 7.749 -2.076 -10.106 1.00 0.00 C ATOM 450 C HIS A 33 7.942 -3.167 -11.154 1.00 0.00 C ATOM 451 O HIS A 33 8.273 -2.884 -12.306 1.00 0.00 O ATOM 452 CB HIS A 33 8.622 -2.367 -8.884 1.00 0.00 C ATOM 453 CG HIS A 33 10.091 -2.304 -9.170 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.885 -1.239 -8.800 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.910 -3.184 -9.792 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.129 -1.466 -9.184 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.171 -2.640 -9.787 1.00 0.00 N ATOM 0 H HIS A 33 6.104 -2.504 -8.877 1.00 0.00 H new ATOM 0 HA HIS A 33 8.050 -1.122 -10.540 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.382 -1.652 -8.097 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.377 -3.357 -8.500 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.625 -4.137 -10.214 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.968 -0.804 -9.031 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.005 -3.073 -10.185 1.00 0.00 H new ATOM 465 N CYS A 34 7.734 -4.415 -10.748 1.00 0.00 N ATOM 466 CA CYS A 34 7.886 -5.549 -11.652 1.00 0.00 C ATOM 467 C CYS A 34 6.636 -5.735 -12.506 1.00 0.00 C ATOM 468 O CYS A 34 6.723 -5.948 -13.715 1.00 0.00 O ATOM 469 CB CYS A 34 8.169 -6.826 -10.858 1.00 0.00 C ATOM 470 SG CYS A 34 6.771 -7.391 -9.835 1.00 0.00 S ATOM 0 H CYS A 34 7.460 -4.667 -9.798 1.00 0.00 H new ATOM 0 HA CYS A 34 8.729 -5.345 -12.312 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.441 -7.620 -11.553 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.032 -6.657 -10.214 1.00 0.00 H new ATOM 0 HG CYS A 34 6.368 -6.417 -9.075 1.00 0.00 H new ATOM 475 N GLY A 35 5.472 -5.654 -11.869 1.00 0.00 N ATOM 476 CA GLY A 35 4.221 -5.815 -12.585 1.00 0.00 C ATOM 477 C GLY A 35 3.696 -7.236 -12.523 1.00 0.00 C ATOM 478 O GLY A 35 3.560 -7.901 -13.550 1.00 0.00 O ATOM 0 H GLY A 35 5.373 -5.480 -10.869 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.477 -5.137 -12.167 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.363 -5.529 -13.627 1.00 0.00 H new ATOM 482 N SER A 36 3.400 -7.703 -11.314 1.00 0.00 N ATOM 483 CA SER A 36 2.893 -9.057 -11.121 1.00 0.00 C ATOM 484 C SER A 36 1.792 -9.078 -10.064 1.00 0.00 C ATOM 485 O SER A 36 1.844 -8.337 -9.082 1.00 0.00 O ATOM 486 CB SER A 36 4.028 -9.996 -10.711 1.00 0.00 C ATOM 487 OG SER A 36 4.660 -10.558 -11.848 1.00 0.00 O ATOM 0 H SER A 36 3.502 -7.164 -10.454 1.00 0.00 H new ATOM 0 HA SER A 36 2.472 -9.400 -12.066 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.760 -9.449 -10.117 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.635 -10.792 -10.079 1.00 0.00 H new ATOM 0 HG SER A 36 5.383 -11.153 -11.560 1.00 0.00 H new ATOM 493 N LEU A 37 0.798 -9.934 -10.272 1.00 0.00 N ATOM 494 CA LEU A 37 -0.317 -10.054 -9.338 1.00 0.00 C ATOM 495 C LEU A 37 0.181 -10.398 -7.938 1.00 0.00 C ATOM 496 O LEU A 37 0.935 -11.355 -7.754 1.00 0.00 O ATOM 497 CB LEU A 37 -1.299 -11.123 -9.820 1.00 0.00 C ATOM 498 CG LEU A 37 -2.678 -11.114 -9.160 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.547 -11.241 -7.650 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.437 -9.847 -9.526 1.00 0.00 C ATOM 0 H LEU A 37 0.741 -10.555 -11.079 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.829 -9.093 -9.296 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.432 -11.007 -10.896 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.847 -12.102 -9.659 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.242 -11.971 -9.529 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.538 -11.233 -7.197 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.044 -12.177 -7.406 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.965 -10.405 -7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.416 -9.858 -9.047 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.877 -8.976 -9.186 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.563 -9.798 -10.608 1.00 0.00 H new ATOM 512 N LEU A 38 -0.247 -9.615 -6.955 1.00 0.00 N ATOM 513 CA LEU A 38 0.154 -9.838 -5.570 1.00 0.00 C ATOM 514 C LEU A 38 -0.645 -10.980 -4.949 1.00 0.00 C ATOM 515 O LEU A 38 -1.877 -10.962 -4.951 1.00 0.00 O ATOM 516 CB LEU A 38 -0.039 -8.561 -4.750 1.00 0.00 C ATOM 517 CG LEU A 38 0.641 -7.304 -5.295 1.00 0.00 C ATOM 518 CD1 LEU A 38 -0.012 -6.054 -4.726 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.129 -7.323 -4.976 1.00 0.00 C ATOM 0 H LEU A 38 -0.872 -8.820 -7.091 1.00 0.00 H new ATOM 0 HA LEU A 38 1.209 -10.111 -5.563 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.108 -8.365 -4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.331 -8.742 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 38 0.521 -7.290 -6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.485 -5.170 -5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.066 -6.035 -5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.076 -6.060 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.597 -6.421 -5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.269 -7.361 -3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.588 -8.200 -5.433 1.00 0.00 H new ATOM 531 N TYR A 39 0.063 -11.970 -4.418 1.00 0.00 N ATOM 532 CA TYR A 39 -0.580 -13.120 -3.794 1.00 0.00 C ATOM 533 C TYR A 39 -0.366 -13.111 -2.283 1.00 0.00 C ATOM 534 O TYR A 39 0.440 -12.340 -1.764 1.00 0.00 O ATOM 535 CB TYR A 39 -0.037 -14.420 -4.390 1.00 0.00 C ATOM 536 CG TYR A 39 -0.583 -14.730 -5.765 1.00 0.00 C ATOM 537 CD1 TYR A 39 -1.759 -15.455 -5.920 1.00 0.00 C ATOM 538 CD2 TYR A 39 0.077 -14.300 -6.909 1.00 0.00 C ATOM 539 CE1 TYR A 39 -2.261 -15.741 -7.175 1.00 0.00 C ATOM 540 CE2 TYR A 39 -0.419 -14.580 -8.168 1.00 0.00 C ATOM 541 CZ TYR A 39 -1.588 -15.301 -8.296 1.00 0.00 C ATOM 542 OH TYR A 39 -2.084 -15.584 -9.547 1.00 0.00 O ATOM 0 H TYR A 39 1.083 -11.999 -4.407 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.650 -13.057 -3.991 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.050 -14.358 -4.445 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.276 -15.245 -3.719 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.289 -15.800 -5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.994 -13.737 -6.813 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.176 -16.306 -7.278 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.106 -14.236 -9.047 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.492 -15.202 -10.228 1.00 0.00 H new ATOM 552 N GLY A 40 -1.093 -13.976 -1.584 1.00 0.00 N ATOM 553 CA GLY A 40 -0.969 -14.053 -0.140 1.00 0.00 C ATOM 554 C GLY A 40 -2.191 -13.514 0.577 1.00 0.00 C ATOM 555 O GLY A 40 -2.881 -12.631 0.066 1.00 0.00 O ATOM 0 H GLY A 40 -1.766 -14.625 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.808 -15.091 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.089 -13.492 0.176 1.00 0.00 H new ATOM 559 N LEU A 41 -2.461 -14.047 1.764 1.00 0.00 N ATOM 560 CA LEU A 41 -3.610 -13.615 2.552 1.00 0.00 C ATOM 561 C LEU A 41 -3.303 -12.320 3.297 1.00 0.00 C ATOM 562 O LEU A 41 -4.066 -11.355 3.225 1.00 0.00 O ATOM 563 CB LEU A 41 -4.010 -14.706 3.547 1.00 0.00 C ATOM 564 CG LEU A 41 -5.473 -14.705 3.992 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.888 -13.319 4.459 1.00 0.00 C ATOM 566 CD2 LEU A 41 -6.375 -15.181 2.862 1.00 0.00 C ATOM 0 H LEU A 41 -1.900 -14.778 2.201 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.440 -13.432 1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.787 -15.676 3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.382 -14.610 4.433 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.578 -15.395 4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.932 -13.338 4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.263 -13.016 5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.767 -12.608 3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.412 -15.174 3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.266 -14.517 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.094 -16.194 2.574 1.00 0.00 H new ATOM 578 N ILE A 42 -2.182 -12.305 4.011 1.00 0.00 N ATOM 579 CA ILE A 42 -1.774 -11.127 4.766 1.00 0.00 C ATOM 580 C ILE A 42 -0.300 -10.811 4.536 1.00 0.00 C ATOM 581 O ILE A 42 0.494 -11.696 4.214 1.00 0.00 O ATOM 582 CB ILE A 42 -2.018 -11.313 6.275 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.782 -9.997 7.018 1.00 0.00 C ATOM 584 CG2 ILE A 42 -1.117 -12.408 6.826 1.00 0.00 C ATOM 585 CD1 ILE A 42 -2.371 -9.975 8.411 1.00 0.00 C ATOM 0 H ILE A 42 -1.541 -13.095 4.082 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.382 -10.296 4.408 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.055 -11.613 6.426 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.710 -9.813 7.083 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.211 -9.180 6.438 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.301 -12.528 7.894 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.330 -13.346 6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.074 -12.136 6.666 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -2.165 -9.012 8.878 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.449 -10.127 8.353 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.924 -10.770 9.008 1.00 0.00 H new ATOM 597 N HIS A 43 0.061 -9.542 4.704 1.00 0.00 N ATOM 598 CA HIS A 43 1.441 -9.109 4.517 1.00 0.00 C ATOM 599 C HIS A 43 1.937 -9.462 3.118 1.00 0.00 C ATOM 600 O HIS A 43 3.101 -9.815 2.934 1.00 0.00 O ATOM 601 CB HIS A 43 2.346 -9.751 5.569 1.00 0.00 C ATOM 602 CG HIS A 43 2.060 -9.293 6.966 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.533 -8.135 7.427 1.00 0.00 N flip ATOM 604 CD2 HIS A 43 2.321 -10.064 8.079 1.00 0.00 C flip ATOM 605 CE1 HIS A 43 1.485 -8.226 8.797 1.00 0.00 C flip ATOM 606 NE2 HIS A 43 1.966 -9.400 9.165 1.00 0.00 N flip ATOM 0 H HIS A 43 -0.583 -8.797 4.969 1.00 0.00 H new ATOM 0 HA HIS A 43 1.474 -8.026 4.632 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.234 -10.834 5.521 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.385 -9.527 5.328 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.749 -11.056 8.065 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.114 -7.462 9.464 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.049 -9.737 10.124 1.00 0.00 H new ATOM 614 N GLN A 44 1.045 -9.364 2.138 1.00 0.00 N ATOM 615 CA GLN A 44 1.393 -9.675 0.756 1.00 0.00 C ATOM 616 C GLN A 44 2.610 -8.873 0.307 1.00 0.00 C ATOM 617 O GLN A 44 3.676 -9.432 0.056 1.00 0.00 O ATOM 618 CB GLN A 44 0.208 -9.386 -0.168 1.00 0.00 C ATOM 619 CG GLN A 44 -1.057 -10.140 0.211 1.00 0.00 C ATOM 620 CD GLN A 44 -2.269 -9.677 -0.573 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.192 -9.450 -1.780 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.398 -9.535 0.112 1.00 0.00 N ATOM 0 H GLN A 44 0.077 -9.072 2.275 1.00 0.00 H new ATOM 0 HA GLN A 44 1.639 -10.735 0.700 1.00 0.00 H new ATOM 0 HB2 GLN A 44 0.001 -8.316 -0.156 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.483 -9.646 -1.190 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.905 -11.206 0.041 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.247 -10.011 1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.416 -9.734 1.112 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.247 -9.227 -0.362 1.00 0.00 H new ATOM 631 N GLY A 45 2.442 -7.557 0.208 1.00 0.00 N ATOM 632 CA GLY A 45 3.535 -6.700 -0.211 1.00 0.00 C ATOM 633 C GLY A 45 3.692 -5.483 0.680 1.00 0.00 C ATOM 634 O GLY A 45 3.585 -5.582 1.901 1.00 0.00 O ATOM 0 H GLY A 45 1.569 -7.070 0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.463 -7.272 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.365 -6.375 -1.238 1.00 0.00 H new ATOM 638 N MET A 46 3.947 -4.332 0.067 1.00 0.00 N ATOM 639 CA MET A 46 4.120 -3.091 0.813 1.00 0.00 C ATOM 640 C MET A 46 3.384 -1.941 0.133 1.00 0.00 C ATOM 641 O MET A 46 3.321 -1.870 -1.095 1.00 0.00 O ATOM 642 CB MET A 46 5.606 -2.753 0.946 1.00 0.00 C ATOM 643 CG MET A 46 6.459 -3.929 1.392 1.00 0.00 C ATOM 644 SD MET A 46 7.936 -3.416 2.290 1.00 0.00 S ATOM 645 CE MET A 46 7.219 -2.875 3.839 1.00 0.00 C ATOM 0 H MET A 46 4.038 -4.233 -0.944 1.00 0.00 H new ATOM 0 HA MET A 46 3.697 -3.233 1.808 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.975 -2.390 -0.013 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.722 -1.938 1.661 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.863 -4.585 2.026 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.753 -4.511 0.519 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.015 -2.611 4.536 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.587 -2.005 3.663 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.618 -3.680 4.263 1.00 0.00 H new ATOM 655 N LYS A 47 2.827 -1.042 0.938 1.00 0.00 N ATOM 656 CA LYS A 47 2.096 0.106 0.414 1.00 0.00 C ATOM 657 C LYS A 47 2.623 1.406 1.014 1.00 0.00 C ATOM 658 O LYS A 47 2.763 1.528 2.231 1.00 0.00 O ATOM 659 CB LYS A 47 0.602 -0.037 0.712 1.00 0.00 C ATOM 660 CG LYS A 47 -0.193 1.233 0.459 1.00 0.00 C ATOM 661 CD LYS A 47 -0.564 1.375 -1.007 1.00 0.00 C ATOM 662 CE LYS A 47 -1.909 0.730 -1.307 1.00 0.00 C ATOM 663 NZ LYS A 47 -3.032 1.463 -0.661 1.00 0.00 N ATOM 0 H LYS A 47 2.868 -1.086 1.956 1.00 0.00 H new ATOM 0 HA LYS A 47 2.244 0.139 -0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.193 -0.840 0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.474 -0.334 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.099 1.223 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.391 2.098 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.598 2.431 -1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.207 0.915 -1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.066 0.702 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.902 -0.303 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.913 1.277 -1.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.136 1.142 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.833 2.484 -0.673 1.00 0.00 H new ATOM 677 N CYS A 48 2.911 2.375 0.152 1.00 0.00 N ATOM 678 CA CYS A 48 3.421 3.667 0.596 1.00 0.00 C ATOM 679 C CYS A 48 2.314 4.496 1.240 1.00 0.00 C ATOM 680 O CYS A 48 1.131 4.186 1.101 1.00 0.00 O ATOM 681 CB CYS A 48 4.027 4.432 -0.582 1.00 0.00 C ATOM 682 SG CYS A 48 5.168 5.765 -0.095 1.00 0.00 S ATOM 0 H CYS A 48 2.800 2.290 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 48 4.196 3.487 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.559 3.729 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.220 4.859 -1.178 1.00 0.00 H new ATOM 0 HG CYS A 48 6.248 5.697 -0.816 1.00 0.00 H new ATOM 687 N ASP A 49 2.707 5.552 1.944 1.00 0.00 N ATOM 688 CA ASP A 49 1.749 6.428 2.609 1.00 0.00 C ATOM 689 C ASP A 49 1.603 7.745 1.854 1.00 0.00 C ATOM 690 O ASP A 49 0.649 8.494 2.069 1.00 0.00 O ATOM 691 CB ASP A 49 2.186 6.697 4.050 1.00 0.00 C ATOM 692 CG ASP A 49 1.044 7.181 4.921 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.151 7.880 4.396 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.041 6.860 6.127 1.00 0.00 O ATOM 0 H ASP A 49 3.683 5.822 2.069 1.00 0.00 H new ATOM 0 HA ASP A 49 0.781 5.926 2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.603 5.785 4.476 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.982 7.442 4.052 1.00 0.00 H new ATOM 699 N THR A 50 2.554 8.023 0.969 1.00 0.00 N ATOM 700 CA THR A 50 2.533 9.251 0.184 1.00 0.00 C ATOM 701 C THR A 50 2.149 8.971 -1.265 1.00 0.00 C ATOM 702 O THR A 50 1.351 9.697 -1.858 1.00 0.00 O ATOM 703 CB THR A 50 3.900 9.960 0.212 1.00 0.00 C ATOM 704 OG1 THR A 50 3.922 11.021 -0.749 1.00 0.00 O ATOM 705 CG2 THR A 50 5.025 8.980 -0.082 1.00 0.00 C ATOM 0 H THR A 50 3.349 7.414 0.777 1.00 0.00 H new ATOM 0 HA THR A 50 1.785 9.902 0.637 1.00 0.00 H new ATOM 0 HB THR A 50 4.050 10.371 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.794 11.467 -0.724 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.980 9.504 -0.057 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.025 8.190 0.669 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.878 8.542 -1.069 1.00 0.00 H new ATOM 713 N CYS A 51 2.721 7.912 -1.829 1.00 0.00 N ATOM 714 CA CYS A 51 2.439 7.535 -3.209 1.00 0.00 C ATOM 715 C CYS A 51 1.557 6.291 -3.263 1.00 0.00 C ATOM 716 O CYS A 51 1.273 5.765 -4.339 1.00 0.00 O ATOM 717 CB CYS A 51 3.743 7.283 -3.968 1.00 0.00 C ATOM 718 SG CYS A 51 4.531 5.686 -3.581 1.00 0.00 S ATOM 0 H CYS A 51 3.383 7.300 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 51 1.905 8.359 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.542 7.327 -5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.444 8.086 -3.742 1.00 0.00 H new ATOM 0 HG CYS A 51 4.973 5.705 -2.359 1.00 0.00 H new ATOM 723 N ASP A 52 1.128 5.826 -2.095 1.00 0.00 N ATOM 724 CA ASP A 52 0.277 4.645 -2.009 1.00 0.00 C ATOM 725 C ASP A 52 0.555 3.689 -3.165 1.00 0.00 C ATOM 726 O ASP A 52 -0.361 3.276 -3.875 1.00 0.00 O ATOM 727 CB ASP A 52 -1.198 5.051 -2.010 1.00 0.00 C ATOM 728 CG ASP A 52 -1.532 6.022 -0.894 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.736 5.564 0.249 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.590 7.240 -1.165 1.00 0.00 O ATOM 0 H ASP A 52 1.355 6.249 -1.195 1.00 0.00 H new ATOM 0 HA ASP A 52 0.504 4.132 -1.074 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.446 5.505 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.817 4.160 -1.910 1.00 0.00 H new ATOM 735 N MET A 53 1.825 3.342 -3.347 1.00 0.00 N ATOM 736 CA MET A 53 2.223 2.435 -4.416 1.00 0.00 C ATOM 737 C MET A 53 2.285 0.996 -3.914 1.00 0.00 C ATOM 738 O MET A 53 2.846 0.723 -2.854 1.00 0.00 O ATOM 739 CB MET A 53 3.582 2.848 -4.985 1.00 0.00 C ATOM 740 CG MET A 53 3.955 2.115 -6.263 1.00 0.00 C ATOM 741 SD MET A 53 5.393 2.831 -7.081 1.00 0.00 S ATOM 742 CE MET A 53 6.699 1.778 -6.453 1.00 0.00 C ATOM 0 H MET A 53 2.596 3.675 -2.768 1.00 0.00 H new ATOM 0 HA MET A 53 1.474 2.493 -5.205 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.574 3.920 -5.180 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.351 2.666 -4.234 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.157 1.069 -6.031 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.107 2.132 -6.947 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.633 2.339 -6.416 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.441 1.437 -5.450 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.819 0.916 -7.110 1.00 0.00 H new ATOM 752 N ASN A 54 1.704 0.080 -4.683 1.00 0.00 N ATOM 753 CA ASN A 54 1.693 -1.331 -4.315 1.00 0.00 C ATOM 754 C ASN A 54 2.876 -2.065 -4.938 1.00 0.00 C ATOM 755 O ASN A 54 2.953 -2.218 -6.157 1.00 0.00 O ATOM 756 CB ASN A 54 0.382 -1.984 -4.757 1.00 0.00 C ATOM 757 CG ASN A 54 -0.777 -1.006 -4.767 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.662 0.104 -5.288 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.901 -1.414 -4.191 1.00 0.00 N ATOM 0 H ASN A 54 1.235 0.290 -5.564 1.00 0.00 H new ATOM 0 HA ASN A 54 1.777 -1.399 -3.230 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.507 -2.405 -5.755 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.149 -2.813 -4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.715 -0.799 -4.168 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.951 -2.342 -3.772 1.00 0.00 H new ATOM 766 N VAL A 55 3.796 -2.519 -4.093 1.00 0.00 N ATOM 767 CA VAL A 55 4.974 -3.239 -4.560 1.00 0.00 C ATOM 768 C VAL A 55 5.319 -4.394 -3.626 1.00 0.00 C ATOM 769 O VAL A 55 4.970 -4.376 -2.445 1.00 0.00 O ATOM 770 CB VAL A 55 6.194 -2.305 -4.675 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.970 -1.268 -5.765 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.479 -1.635 -3.340 1.00 0.00 C ATOM 0 H VAL A 55 3.748 -2.401 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 55 4.733 -3.633 -5.547 1.00 0.00 H new ATOM 0 HB VAL A 55 7.064 -2.902 -4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.842 -0.617 -5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.818 -1.771 -6.720 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.090 -0.672 -5.525 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.344 -0.979 -3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.612 -1.049 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.686 -2.396 -2.588 1.00 0.00 H new ATOM 782 N HIS A 56 6.007 -5.397 -4.162 1.00 0.00 N ATOM 783 CA HIS A 56 6.400 -6.561 -3.376 1.00 0.00 C ATOM 784 C HIS A 56 7.472 -6.189 -2.355 1.00 0.00 C ATOM 785 O HIS A 56 8.197 -5.210 -2.529 1.00 0.00 O ATOM 786 CB HIS A 56 6.915 -7.671 -4.292 1.00 0.00 C ATOM 787 CG HIS A 56 5.873 -8.211 -5.222 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.810 -7.876 -6.558 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.850 -9.070 -5.003 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.792 -8.503 -7.120 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.193 -9.235 -6.198 1.00 0.00 N ATOM 0 H HIS A 56 6.304 -5.427 -5.137 1.00 0.00 H new ATOM 0 HA HIS A 56 5.522 -6.921 -2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.751 -7.289 -4.878 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.302 -8.486 -3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.597 -9.539 -4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.499 -8.430 -8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.376 -9.826 -6.349 1.00 0.00 H new ATOM 799 N LYS A 57 7.565 -6.977 -1.289 1.00 0.00 N ATOM 800 CA LYS A 57 8.547 -6.733 -0.240 1.00 0.00 C ATOM 801 C LYS A 57 9.966 -6.804 -0.796 1.00 0.00 C ATOM 802 O LYS A 57 10.873 -6.144 -0.290 1.00 0.00 O ATOM 803 CB LYS A 57 8.379 -7.750 0.891 1.00 0.00 C ATOM 804 CG LYS A 57 7.358 -7.335 1.936 1.00 0.00 C ATOM 805 CD LYS A 57 8.000 -6.535 3.056 1.00 0.00 C ATOM 806 CE LYS A 57 8.623 -7.443 4.105 1.00 0.00 C ATOM 807 NZ LYS A 57 7.634 -7.857 5.138 1.00 0.00 N ATOM 0 H LYS A 57 6.971 -7.791 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 57 8.380 -5.730 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.082 -8.708 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.343 -7.902 1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.575 -6.740 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.879 -8.222 2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.765 -5.877 2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.250 -5.897 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.034 -8.329 3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.455 -6.927 4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.128 -8.331 5.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.137 -7.018 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.945 -8.512 4.716 1.00 0.00 H new ATOM 821 N GLN A 58 10.148 -7.607 -1.839 1.00 0.00 N ATOM 822 CA GLN A 58 11.457 -7.762 -2.463 1.00 0.00 C ATOM 823 C GLN A 58 11.630 -6.781 -3.617 1.00 0.00 C ATOM 824 O GLN A 58 12.715 -6.660 -4.187 1.00 0.00 O ATOM 825 CB GLN A 58 11.639 -9.196 -2.965 1.00 0.00 C ATOM 826 CG GLN A 58 11.130 -9.414 -4.381 1.00 0.00 C ATOM 827 CD GLN A 58 12.198 -9.173 -5.429 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.201 -8.142 -6.103 1.00 0.00 O ATOM 829 NE2 GLN A 58 13.113 -10.125 -5.572 1.00 0.00 N ATOM 0 H GLN A 58 9.407 -8.160 -2.270 1.00 0.00 H new ATOM 0 HA GLN A 58 12.217 -7.548 -1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.697 -9.455 -2.924 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.118 -9.877 -2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.757 -10.434 -4.476 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.287 -8.748 -4.567 1.00 0.00 H new ATOM 0 HE21 GLN A 58 13.072 -10.963 -4.992 1.00 0.00 H new ATOM 0 HE22 GLN A 58 13.857 -10.018 -6.262 1.00 0.00 H new ATOM 838 N CYS A 59 10.553 -6.081 -3.959 1.00 0.00 N ATOM 839 CA CYS A 59 10.584 -5.110 -5.046 1.00 0.00 C ATOM 840 C CYS A 59 10.919 -3.717 -4.521 1.00 0.00 C ATOM 841 O CYS A 59 11.312 -2.833 -5.283 1.00 0.00 O ATOM 842 CB CYS A 59 9.238 -5.083 -5.772 1.00 0.00 C ATOM 843 SG CYS A 59 9.108 -6.277 -7.142 1.00 0.00 S ATOM 0 H CYS A 59 9.647 -6.169 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 59 11.362 -5.412 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.445 -5.285 -5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.067 -4.079 -6.161 1.00 0.00 H new ATOM 0 HG CYS A 59 7.971 -6.903 -7.066 1.00 0.00 H new ATOM 848 N VAL A 60 10.760 -3.528 -3.215 1.00 0.00 N ATOM 849 CA VAL A 60 11.047 -2.243 -2.588 1.00 0.00 C ATOM 850 C VAL A 60 12.538 -1.930 -2.633 1.00 0.00 C ATOM 851 O VAL A 60 12.937 -0.767 -2.685 1.00 0.00 O ATOM 852 CB VAL A 60 10.572 -2.216 -1.123 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.059 -2.358 -1.049 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.258 -3.311 -0.320 1.00 0.00 C ATOM 0 H VAL A 60 10.434 -4.248 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 60 10.503 -1.486 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 60 10.844 -1.254 -0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.742 -2.337 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.590 -1.535 -1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.760 -3.304 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.910 -3.277 0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.019 -4.283 -0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.337 -3.159 -0.345 1.00 0.00 H new ATOM 864 N ILE A 61 13.357 -2.976 -2.614 1.00 0.00 N ATOM 865 CA ILE A 61 14.805 -2.813 -2.654 1.00 0.00 C ATOM 866 C ILE A 61 15.252 -2.202 -3.978 1.00 0.00 C ATOM 867 O ILE A 61 16.305 -1.570 -4.058 1.00 0.00 O ATOM 868 CB ILE A 61 15.529 -4.157 -2.451 1.00 0.00 C ATOM 869 CG1 ILE A 61 17.005 -3.921 -2.122 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.390 -5.027 -3.691 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.741 -5.178 -1.715 1.00 0.00 C ATOM 0 H ILE A 61 13.043 -3.945 -2.571 1.00 0.00 H new ATOM 0 HA ILE A 61 15.070 -2.141 -1.838 1.00 0.00 H new ATOM 0 HB ILE A 61 15.067 -4.678 -1.612 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.498 -3.486 -2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.077 -3.190 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.907 -5.973 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.335 -5.218 -3.885 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.829 -4.514 -4.547 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.781 -4.936 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.273 -5.602 -0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.700 -5.903 -2.528 1.00 0.00 H new ATOM 883 N ASN A 62 14.444 -2.395 -5.016 1.00 0.00 N ATOM 884 CA ASN A 62 14.756 -1.863 -6.337 1.00 0.00 C ATOM 885 C ASN A 62 14.251 -0.430 -6.479 1.00 0.00 C ATOM 886 O ASN A 62 14.949 0.436 -7.007 1.00 0.00 O ATOM 887 CB ASN A 62 14.137 -2.743 -7.424 1.00 0.00 C ATOM 888 CG ASN A 62 14.614 -4.181 -7.345 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.596 -4.557 -7.986 1.00 0.00 O ATOM 890 ND2 ASN A 62 13.919 -4.992 -6.556 1.00 0.00 N ATOM 0 H ASN A 62 13.568 -2.916 -4.967 1.00 0.00 H new ATOM 0 HA ASN A 62 15.840 -1.862 -6.454 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.051 -2.718 -7.333 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.385 -2.334 -8.404 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.192 -5.970 -6.462 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.112 -4.637 -6.043 1.00 0.00 H new ATOM 897 N VAL A 63 13.034 -0.187 -6.004 1.00 0.00 N ATOM 898 CA VAL A 63 12.436 1.140 -6.075 1.00 0.00 C ATOM 899 C VAL A 63 13.415 2.211 -5.607 1.00 0.00 C ATOM 900 O VAL A 63 14.139 2.038 -4.627 1.00 0.00 O ATOM 901 CB VAL A 63 11.154 1.225 -5.225 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.583 2.634 -5.259 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.127 0.213 -5.708 1.00 0.00 C ATOM 0 H VAL A 63 12.442 -0.893 -5.565 1.00 0.00 H new ATOM 0 HA VAL A 63 12.182 1.316 -7.120 1.00 0.00 H new ATOM 0 HB VAL A 63 11.407 0.987 -4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.678 2.674 -4.653 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.318 3.334 -4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.344 2.905 -6.287 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.228 0.287 -5.096 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.876 0.418 -6.749 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.540 -0.792 -5.626 1.00 0.00 H new ATOM 913 N PRO A 64 13.439 3.344 -6.324 1.00 0.00 N ATOM 914 CA PRO A 64 14.325 4.466 -6.000 1.00 0.00 C ATOM 915 C PRO A 64 13.918 5.174 -4.712 1.00 0.00 C ATOM 916 O PRO A 64 12.753 5.525 -4.528 1.00 0.00 O ATOM 917 CB PRO A 64 14.163 5.404 -7.199 1.00 0.00 C ATOM 918 CG PRO A 64 12.815 5.087 -7.748 1.00 0.00 C ATOM 919 CD PRO A 64 12.604 3.618 -7.505 1.00 0.00 C ATOM 0 HA PRO A 64 15.351 4.139 -5.832 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.232 6.449 -6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.943 5.235 -7.942 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.044 5.679 -7.255 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.763 5.318 -8.812 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.555 3.388 -7.317 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.913 3.020 -8.363 1.00 0.00 H new ATOM 927 N SER A 65 14.885 5.379 -3.824 1.00 0.00 N ATOM 928 CA SER A 65 14.625 6.042 -2.551 1.00 0.00 C ATOM 929 C SER A 65 13.562 7.124 -2.709 1.00 0.00 C ATOM 930 O SER A 65 12.464 7.017 -2.160 1.00 0.00 O ATOM 931 CB SER A 65 15.914 6.655 -1.999 1.00 0.00 C ATOM 932 OG SER A 65 16.929 5.675 -1.868 1.00 0.00 O ATOM 0 H SER A 65 15.855 5.096 -3.962 1.00 0.00 H new ATOM 0 HA SER A 65 14.256 5.294 -1.849 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.255 7.450 -2.662 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.717 7.111 -1.029 1.00 0.00 H new ATOM 0 HG SER A 65 17.743 6.092 -1.515 1.00 0.00 H new ATOM 938 N LEU A 66 13.894 8.166 -3.462 1.00 0.00 N ATOM 939 CA LEU A 66 12.968 9.269 -3.694 1.00 0.00 C ATOM 940 C LEU A 66 11.558 8.751 -3.954 1.00 0.00 C ATOM 941 O LEU A 66 11.371 7.602 -4.356 1.00 0.00 O ATOM 942 CB LEU A 66 13.439 10.116 -4.878 1.00 0.00 C ATOM 943 CG LEU A 66 13.775 9.352 -6.158 1.00 0.00 C ATOM 944 CD1 LEU A 66 12.527 9.152 -7.004 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.847 10.085 -6.952 1.00 0.00 C ATOM 0 H LEU A 66 14.798 8.271 -3.923 1.00 0.00 H new ATOM 0 HA LEU A 66 12.948 9.888 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.663 10.846 -5.108 1.00 0.00 H new ATOM 0 HB3 LEU A 66 14.322 10.675 -4.570 1.00 0.00 H new ATOM 0 HG LEU A 66 14.163 8.372 -5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 66 12.786 8.606 -7.911 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.790 8.584 -6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.109 10.123 -7.271 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.073 9.526 -7.860 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.487 11.079 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.749 10.176 -6.347 1.00 0.00 H new ATOM 957 N CYS A 67 10.567 9.606 -3.725 1.00 0.00 N ATOM 958 CA CYS A 67 9.172 9.236 -3.936 1.00 0.00 C ATOM 959 C CYS A 67 8.299 10.477 -4.099 1.00 0.00 C ATOM 960 O CYS A 67 8.696 11.581 -3.728 1.00 0.00 O ATOM 961 CB CYS A 67 8.664 8.391 -2.766 1.00 0.00 C ATOM 962 SG CYS A 67 6.849 8.269 -2.670 1.00 0.00 S ATOM 0 H CYS A 67 10.704 10.561 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 67 9.112 8.649 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.081 7.387 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.039 8.816 -1.835 1.00 0.00 H new ATOM 0 HG CYS A 67 6.509 7.039 -2.423 1.00 0.00 H new