USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 346 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 32 CYS SG : rot -171:sc=-5.97e-06 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.912 K(o=1.3,f=-1.2!) USER MOD Set 1.3: A 37 CYS SG : rot 84:sc= 0.208 USER MOD Set 1.4: A 59 CYS SG : rot -73:sc= 0.422 USER MOD Set 1.5: A 62 CYS SG : rot 64:sc= 1.59 USER MOD Set 2.1: A 19 CYS SG : rot 130:sc= 0.666! USER MOD Set 2.2: A 21 CYS SG : rot -75:sc= -2.96 USER MOD Set 2.3: A 43 HIS : no HE2:sc= -2.11 K(o=-3.9,f=-5.4) USER MOD Set 2.4: A 46 CYS SG : rot -166:sc= 0.512 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00912 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.971 USER MOD Single : A 22 HIS : no HD1:sc= -0.047 X(o=-0.047,f=-0.037) USER MOD Single : A 23 GLN : amide:sc= -0.534 K(o=-0.53,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -173:sc= -0.488 (180deg=-0.627) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -126:sc= -0.241 (180deg=-1.47!) USER MOD Single : A 56 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.572) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -3.380 14.480 -2.890 1.00 0.00 N ATOM 181 CA PRO A 16 -4.312 13.663 -2.108 1.00 0.00 C ATOM 182 C PRO A 16 -3.661 12.392 -1.573 1.00 0.00 C ATOM 183 O PRO A 16 -2.842 11.769 -2.249 1.00 0.00 O ATOM 184 CB PRO A 16 -5.412 13.317 -3.114 1.00 0.00 C ATOM 185 CG PRO A 16 -4.747 13.398 -4.445 1.00 0.00 C ATOM 186 CD PRO A 16 -3.712 14.483 -4.325 1.00 0.00 C ATOM 0 HA PRO A 16 -4.673 14.190 -1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.815 12.321 -2.933 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.246 14.016 -3.045 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.286 12.446 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.468 13.631 -5.228 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.837 14.274 -4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.103 15.449 -4.645 1.00 0.00 H new ATOM 194 N THR A 17 -4.030 12.012 -0.353 1.00 0.00 N ATOM 195 CA THR A 17 -3.481 10.816 0.273 1.00 0.00 C ATOM 196 C THR A 17 -4.193 9.561 -0.219 1.00 0.00 C ATOM 197 O THR A 17 -5.413 9.553 -0.385 1.00 0.00 O ATOM 198 CB THR A 17 -3.589 10.885 1.808 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.912 11.279 2.188 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.578 11.869 2.378 1.00 0.00 C ATOM 0 H THR A 17 -4.707 12.516 0.221 1.00 0.00 H new ATOM 0 HA THR A 17 -2.429 10.767 -0.008 1.00 0.00 H new ATOM 0 HB THR A 17 -3.375 9.895 2.210 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.973 11.319 3.165 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.673 11.901 3.463 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.570 11.551 2.111 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.765 12.862 1.968 1.00 0.00 H new ATOM 208 N TYR A 18 -3.425 8.503 -0.451 1.00 0.00 N ATOM 209 CA TYR A 18 -3.983 7.243 -0.926 1.00 0.00 C ATOM 210 C TYR A 18 -3.758 6.129 0.092 1.00 0.00 C ATOM 211 O TYR A 18 -4.688 5.699 0.775 1.00 0.00 O ATOM 212 CB TYR A 18 -3.356 6.857 -2.268 1.00 0.00 C ATOM 213 CG TYR A 18 -3.464 7.938 -3.319 1.00 0.00 C ATOM 214 CD1 TYR A 18 -4.688 8.521 -3.622 1.00 0.00 C ATOM 215 CD2 TYR A 18 -2.341 8.376 -4.010 1.00 0.00 C ATOM 216 CE1 TYR A 18 -4.791 9.508 -4.583 1.00 0.00 C ATOM 217 CE2 TYR A 18 -2.434 9.364 -4.971 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.661 9.926 -5.255 1.00 0.00 C ATOM 219 OH TYR A 18 -3.759 10.910 -6.211 1.00 0.00 O ATOM 0 H TYR A 18 -2.414 8.493 -0.318 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.056 7.378 -1.059 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.304 6.617 -2.113 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.838 5.952 -2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.574 8.197 -3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.379 7.936 -3.792 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.751 9.950 -4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.551 9.695 -5.497 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.872 11.089 -6.588 1.00 0.00 H new ATOM 229 N CYS A 19 -2.516 5.666 0.188 1.00 0.00 N ATOM 230 CA CYS A 19 -2.166 4.603 1.122 1.00 0.00 C ATOM 231 C CYS A 19 -2.856 4.811 2.467 1.00 0.00 C ATOM 232 O CYS A 19 -3.329 5.906 2.772 1.00 0.00 O ATOM 233 CB CYS A 19 -0.650 4.547 1.318 1.00 0.00 C ATOM 234 SG CYS A 19 -0.121 3.537 2.739 1.00 0.00 S ATOM 0 H CYS A 19 -1.735 6.011 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.507 3.657 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.192 4.149 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.273 5.562 1.447 1.00 0.00 H new ATOM 0 HG CYS A 19 0.800 2.702 2.359 1.00 0.00 H new ATOM 239 N LEU A 20 -2.911 3.752 3.267 1.00 0.00 N ATOM 240 CA LEU A 20 -3.544 3.817 4.580 1.00 0.00 C ATOM 241 C LEU A 20 -2.867 4.864 5.459 1.00 0.00 C ATOM 242 O LEU A 20 -3.534 5.676 6.101 1.00 0.00 O ATOM 243 CB LEU A 20 -3.489 2.449 5.263 1.00 0.00 C ATOM 244 CG LEU A 20 -4.144 1.294 4.504 1.00 0.00 C ATOM 245 CD1 LEU A 20 -3.136 0.619 3.587 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.740 0.287 5.477 1.00 0.00 C ATOM 0 H LEU A 20 -2.525 2.838 3.030 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.586 4.105 4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.444 2.195 5.440 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.966 2.533 6.239 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.950 1.698 3.891 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.620 -0.200 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.756 1.344 2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.309 0.228 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.202 -0.528 4.920 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.952 -0.111 6.116 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.493 0.778 6.093 1.00 0.00 H new ATOM 258 N CYS A 21 -1.539 4.841 5.482 1.00 0.00 N ATOM 259 CA CYS A 21 -0.770 5.788 6.280 1.00 0.00 C ATOM 260 C CYS A 21 -1.200 7.222 5.984 1.00 0.00 C ATOM 261 O CYS A 21 -0.851 8.150 6.715 1.00 0.00 O ATOM 262 CB CYS A 21 0.725 5.625 6.003 1.00 0.00 C ATOM 263 SG CYS A 21 1.255 6.263 4.381 1.00 0.00 S ATOM 0 H CYS A 21 -0.972 4.176 4.956 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.962 5.579 7.332 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.286 6.138 6.784 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.982 4.568 6.067 1.00 0.00 H new ATOM 0 HG CYS A 21 0.885 5.437 3.448 1.00 0.00 H new ATOM 268 N HIS A 22 -1.961 7.397 4.908 1.00 0.00 N ATOM 269 CA HIS A 22 -2.440 8.717 4.516 1.00 0.00 C ATOM 270 C HIS A 22 -1.277 9.620 4.117 1.00 0.00 C ATOM 271 O HIS A 22 -1.114 10.713 4.659 1.00 0.00 O ATOM 272 CB HIS A 22 -3.229 9.357 5.659 1.00 0.00 C ATOM 273 CG HIS A 22 -4.548 8.698 5.919 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.523 8.558 4.954 1.00 0.00 N ATOM 275 CD2 HIS A 22 -5.050 8.136 7.043 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.569 7.941 5.474 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.307 7.673 6.741 1.00 0.00 N ATOM 0 H HIS A 22 -2.259 6.641 4.292 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.097 8.597 3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.629 9.321 6.568 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.397 10.409 5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.554 8.065 8.000 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.483 7.697 4.952 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.936 7.199 7.389 1.00 0.00 H new ATOM 286 N GLN A 23 -0.471 9.155 3.167 1.00 0.00 N ATOM 287 CA GLN A 23 0.677 9.921 2.698 1.00 0.00 C ATOM 288 C GLN A 23 0.533 10.266 1.219 1.00 0.00 C ATOM 289 O GLN A 23 -0.390 9.803 0.550 1.00 0.00 O ATOM 290 CB GLN A 23 1.969 9.135 2.926 1.00 0.00 C ATOM 291 CG GLN A 23 2.433 9.135 4.374 1.00 0.00 C ATOM 292 CD GLN A 23 3.357 10.294 4.691 1.00 0.00 C ATOM 293 OE1 GLN A 23 4.566 10.116 4.842 1.00 0.00 O ATOM 294 NE2 GLN A 23 2.792 11.491 4.793 1.00 0.00 N ATOM 0 H GLN A 23 -0.592 8.252 2.708 1.00 0.00 H new ATOM 0 HA GLN A 23 0.719 10.850 3.267 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.820 8.105 2.601 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.756 9.556 2.301 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.564 9.179 5.030 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.946 8.197 4.587 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.786 11.593 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.364 12.309 5.004 1.00 0.00 H new ATOM 303 N VAL A 24 1.453 11.083 0.715 1.00 0.00 N ATOM 304 CA VAL A 24 1.429 11.491 -0.685 1.00 0.00 C ATOM 305 C VAL A 24 2.303 10.578 -1.537 1.00 0.00 C ATOM 306 O VAL A 24 3.187 9.891 -1.025 1.00 0.00 O ATOM 307 CB VAL A 24 1.905 12.945 -0.854 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.135 13.871 0.075 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.402 13.048 -0.603 1.00 0.00 C ATOM 0 H VAL A 24 2.224 11.475 1.255 1.00 0.00 H new ATOM 0 HA VAL A 24 0.395 11.415 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 24 1.710 13.256 -1.880 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.486 14.894 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.072 13.818 -0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.295 13.565 1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.721 14.083 -0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.624 12.719 0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.934 12.416 -1.314 1.00 0.00 H new ATOM 319 N SER A 25 2.052 10.577 -2.842 1.00 0.00 N ATOM 320 CA SER A 25 2.814 9.747 -3.767 1.00 0.00 C ATOM 321 C SER A 25 4.312 9.877 -3.507 1.00 0.00 C ATOM 322 O SER A 25 4.908 10.925 -3.757 1.00 0.00 O ATOM 323 CB SER A 25 2.501 10.136 -5.213 1.00 0.00 C ATOM 324 OG SER A 25 3.260 9.363 -6.126 1.00 0.00 O ATOM 0 H SER A 25 1.326 11.142 -3.283 1.00 0.00 H new ATOM 0 HA SER A 25 2.523 8.709 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.438 9.995 -5.409 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.715 11.194 -5.362 1.00 0.00 H new ATOM 0 HG SER A 25 3.040 9.630 -7.043 1.00 0.00 H new ATOM 330 N TYR A 26 4.914 8.806 -3.002 1.00 0.00 N ATOM 331 CA TYR A 26 6.341 8.801 -2.704 1.00 0.00 C ATOM 332 C TYR A 26 6.922 7.397 -2.849 1.00 0.00 C ATOM 333 O TYR A 26 6.205 6.403 -2.747 1.00 0.00 O ATOM 334 CB TYR A 26 6.590 9.324 -1.289 1.00 0.00 C ATOM 335 CG TYR A 26 6.392 8.280 -0.213 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.250 7.192 -0.108 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.347 8.382 0.697 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.072 6.235 0.873 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.163 7.430 1.681 1.00 0.00 C ATOM 340 CZ TYR A 26 6.028 6.359 1.765 1.00 0.00 C ATOM 341 OH TYR A 26 5.847 5.409 2.744 1.00 0.00 O ATOM 0 H TYR A 26 4.436 7.930 -2.790 1.00 0.00 H new ATOM 0 HA TYR A 26 6.838 9.457 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.608 9.709 -1.227 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.920 10.162 -1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.069 7.093 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.668 9.219 0.634 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.747 5.395 0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.346 7.524 2.381 1.00 0.00 H new ATOM 0 HH TYR A 26 5.068 5.646 3.289 1.00 0.00 H new ATOM 351 N GLY A 27 8.228 7.327 -3.087 1.00 0.00 N ATOM 352 CA GLY A 27 8.886 6.042 -3.242 1.00 0.00 C ATOM 353 C GLY A 27 8.233 5.181 -4.306 1.00 0.00 C ATOM 354 O GLY A 27 7.746 5.692 -5.313 1.00 0.00 O ATOM 0 H GLY A 27 8.842 8.137 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.933 6.202 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.870 5.512 -2.290 1.00 0.00 H new ATOM 358 N GLU A 28 8.225 3.871 -4.081 1.00 0.00 N ATOM 359 CA GLU A 28 7.629 2.938 -5.031 1.00 0.00 C ATOM 360 C GLU A 28 6.180 2.636 -4.660 1.00 0.00 C ATOM 361 O GLU A 28 5.871 2.349 -3.504 1.00 0.00 O ATOM 362 CB GLU A 28 8.436 1.639 -5.078 1.00 0.00 C ATOM 363 CG GLU A 28 9.786 1.785 -5.759 1.00 0.00 C ATOM 364 CD GLU A 28 9.663 2.079 -7.242 1.00 0.00 C ATOM 365 OE1 GLU A 28 9.279 3.215 -7.591 1.00 0.00 O ATOM 366 OE2 GLU A 28 9.949 1.173 -8.052 1.00 0.00 O ATOM 0 H GLU A 28 8.624 3.432 -3.251 1.00 0.00 H new ATOM 0 HA GLU A 28 7.645 3.403 -6.017 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.589 1.279 -4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.855 0.879 -5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.346 2.587 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.360 0.869 -5.620 1.00 0.00 H new ATOM 373 N MET A 29 5.296 2.703 -5.650 1.00 0.00 N ATOM 374 CA MET A 29 3.879 2.437 -5.429 1.00 0.00 C ATOM 375 C MET A 29 3.307 1.575 -6.550 1.00 0.00 C ATOM 376 O MET A 29 3.830 1.563 -7.664 1.00 0.00 O ATOM 377 CB MET A 29 3.101 3.750 -5.331 1.00 0.00 C ATOM 378 CG MET A 29 3.495 4.602 -4.136 1.00 0.00 C ATOM 379 SD MET A 29 2.365 5.981 -3.863 1.00 0.00 S ATOM 380 CE MET A 29 0.969 5.133 -3.126 1.00 0.00 C ATOM 0 H MET A 29 5.536 2.939 -6.613 1.00 0.00 H new ATOM 0 HA MET A 29 3.779 1.893 -4.490 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.258 4.325 -6.244 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.035 3.528 -5.273 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.523 3.978 -3.243 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.503 4.988 -4.286 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.138 5.830 -3.014 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.665 4.306 -3.768 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.253 4.747 -2.147 1.00 0.00 H new ATOM 390 N ILE A 30 2.231 0.856 -6.247 1.00 0.00 N ATOM 391 CA ILE A 30 1.589 -0.008 -7.230 1.00 0.00 C ATOM 392 C ILE A 30 0.106 0.323 -7.366 1.00 0.00 C ATOM 393 O ILE A 30 -0.461 1.035 -6.538 1.00 0.00 O ATOM 394 CB ILE A 30 1.739 -1.494 -6.857 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.686 -1.892 -5.820 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.139 -1.769 -6.329 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.720 -1.044 -4.568 1.00 0.00 C ATOM 0 H ILE A 30 1.786 0.855 -5.329 1.00 0.00 H new ATOM 0 HA ILE A 30 2.089 0.171 -8.182 1.00 0.00 H new ATOM 0 HB ILE A 30 1.585 -2.095 -7.753 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.303 -1.819 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.834 -2.936 -5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.229 -2.824 -6.070 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.873 -1.520 -7.096 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.320 -1.161 -5.443 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.053 -1.383 -3.878 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.696 -1.136 -4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.541 -0.001 -4.830 1.00 0.00 H new ATOM 409 N GLY A 31 -0.517 -0.200 -8.417 1.00 0.00 N ATOM 410 CA GLY A 31 -1.929 0.049 -8.643 1.00 0.00 C ATOM 411 C GLY A 31 -2.763 -1.213 -8.552 1.00 0.00 C ATOM 412 O GLY A 31 -2.725 -2.057 -9.448 1.00 0.00 O ATOM 0 H GLY A 31 -0.069 -0.792 -9.117 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.289 0.772 -7.911 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.062 0.499 -9.627 1.00 0.00 H new ATOM 416 N CYS A 32 -3.516 -1.346 -7.465 1.00 0.00 N ATOM 417 CA CYS A 32 -4.361 -2.516 -7.259 1.00 0.00 C ATOM 418 C CYS A 32 -5.090 -2.895 -8.545 1.00 0.00 C ATOM 419 O CYS A 32 -5.429 -2.033 -9.355 1.00 0.00 O ATOM 420 CB CYS A 32 -5.376 -2.247 -6.145 1.00 0.00 C ATOM 421 SG CYS A 32 -6.258 -3.734 -5.569 1.00 0.00 S ATOM 0 H CYS A 32 -3.558 -0.658 -6.713 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.721 -3.349 -6.967 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.860 -1.793 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.106 -1.519 -6.501 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.219 -3.385 -4.766 1.00 0.00 H new ATOM 426 N ASP A 33 -5.326 -4.190 -8.724 1.00 0.00 N ATOM 427 CA ASP A 33 -6.015 -4.684 -9.911 1.00 0.00 C ATOM 428 C ASP A 33 -7.528 -4.566 -9.749 1.00 0.00 C ATOM 429 O ASP A 33 -8.242 -4.259 -10.702 1.00 0.00 O ATOM 430 CB ASP A 33 -5.630 -6.139 -10.181 1.00 0.00 C ATOM 431 CG ASP A 33 -6.202 -6.656 -11.487 1.00 0.00 C ATOM 432 OD1 ASP A 33 -6.110 -5.934 -12.501 1.00 0.00 O ATOM 433 OD2 ASP A 33 -6.743 -7.782 -11.494 1.00 0.00 O ATOM 0 H ASP A 33 -5.051 -4.916 -8.063 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.710 -4.072 -10.760 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.544 -6.226 -10.204 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.983 -6.764 -9.360 1.00 0.00 H new ATOM 438 N ASN A 34 -8.009 -4.815 -8.535 1.00 0.00 N ATOM 439 CA ASN A 34 -9.437 -4.739 -8.249 1.00 0.00 C ATOM 440 C ASN A 34 -10.021 -3.419 -8.743 1.00 0.00 C ATOM 441 O ASN A 34 -9.586 -2.335 -8.355 1.00 0.00 O ATOM 442 CB ASN A 34 -9.686 -4.890 -6.747 1.00 0.00 C ATOM 443 CG ASN A 34 -11.089 -5.378 -6.440 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.654 -6.182 -7.181 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.656 -4.892 -5.342 1.00 0.00 N ATOM 0 H ASN A 34 -7.431 -5.071 -7.734 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.932 -5.555 -8.776 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.962 -5.589 -6.330 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.522 -3.931 -6.256 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.598 -5.184 -5.083 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.149 -4.227 -4.758 1.00 0.00 H new ATOM 452 N PRO A 35 -11.032 -3.510 -9.620 1.00 0.00 N ATOM 453 CA PRO A 35 -11.699 -2.333 -10.185 1.00 0.00 C ATOM 454 C PRO A 35 -12.534 -1.588 -9.150 1.00 0.00 C ATOM 455 O PRO A 35 -12.822 -0.401 -9.308 1.00 0.00 O ATOM 456 CB PRO A 35 -12.598 -2.924 -11.273 1.00 0.00 C ATOM 457 CG PRO A 35 -12.851 -4.325 -10.837 1.00 0.00 C ATOM 458 CD PRO A 35 -11.603 -4.770 -10.126 1.00 0.00 C ATOM 0 HA PRO A 35 -10.985 -1.598 -10.556 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.529 -2.364 -11.365 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -12.111 -2.895 -12.248 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.716 -4.378 -10.176 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.063 -4.967 -11.692 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.828 -5.464 -9.316 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.916 -5.280 -10.801 1.00 0.00 H new ATOM 466 N ASP A 36 -12.921 -2.290 -8.091 1.00 0.00 N ATOM 467 CA ASP A 36 -13.723 -1.694 -7.028 1.00 0.00 C ATOM 468 C ASP A 36 -12.856 -0.841 -6.107 1.00 0.00 C ATOM 469 O ASP A 36 -13.279 0.219 -5.646 1.00 0.00 O ATOM 470 CB ASP A 36 -14.429 -2.784 -6.220 1.00 0.00 C ATOM 471 CG ASP A 36 -15.747 -2.312 -5.639 1.00 0.00 C ATOM 472 OD1 ASP A 36 -15.875 -1.099 -5.367 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.650 -3.154 -5.458 1.00 0.00 O ATOM 0 H ASP A 36 -12.692 -3.273 -7.945 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.473 -1.052 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.606 -3.649 -6.859 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.776 -3.113 -5.412 1.00 0.00 H new ATOM 478 N CYS A 37 -11.642 -1.312 -5.843 1.00 0.00 N ATOM 479 CA CYS A 37 -10.715 -0.594 -4.976 1.00 0.00 C ATOM 480 C CYS A 37 -10.791 0.910 -5.225 1.00 0.00 C ATOM 481 O CYS A 37 -10.788 1.361 -6.370 1.00 0.00 O ATOM 482 CB CYS A 37 -9.285 -1.088 -5.202 1.00 0.00 C ATOM 483 SG CYS A 37 -8.178 -0.838 -3.778 1.00 0.00 S ATOM 0 H CYS A 37 -11.277 -2.188 -6.217 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.000 -0.788 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.313 -2.150 -5.444 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.867 -0.574 -6.068 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.330 -1.815 -2.934 1.00 0.00 H new ATOM 488 N SER A 38 -10.859 1.680 -4.144 1.00 0.00 N ATOM 489 CA SER A 38 -10.939 3.133 -4.244 1.00 0.00 C ATOM 490 C SER A 38 -9.546 3.755 -4.247 1.00 0.00 C ATOM 491 O SER A 38 -9.267 4.676 -5.016 1.00 0.00 O ATOM 492 CB SER A 38 -11.761 3.701 -3.085 1.00 0.00 C ATOM 493 OG SER A 38 -12.255 4.992 -3.395 1.00 0.00 O ATOM 0 H SER A 38 -10.860 1.322 -3.189 1.00 0.00 H new ATOM 0 HA SER A 38 -11.431 3.381 -5.185 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.594 3.033 -2.864 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.144 3.750 -2.187 1.00 0.00 H new ATOM 0 HG SER A 38 -12.778 5.332 -2.639 1.00 0.00 H new ATOM 499 N ILE A 39 -8.675 3.246 -3.382 1.00 0.00 N ATOM 500 CA ILE A 39 -7.311 3.750 -3.285 1.00 0.00 C ATOM 501 C ILE A 39 -6.499 3.378 -4.521 1.00 0.00 C ATOM 502 O ILE A 39 -6.061 4.248 -5.273 1.00 0.00 O ATOM 503 CB ILE A 39 -6.598 3.206 -2.033 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.488 3.373 -0.800 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.267 3.915 -1.833 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.046 2.538 0.381 1.00 0.00 C ATOM 0 H ILE A 39 -8.890 2.485 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.379 4.835 -3.211 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.404 2.143 -2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.498 4.423 -0.509 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.512 3.105 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.774 3.520 -0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.632 3.750 -2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.439 4.984 -1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.722 2.706 1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.063 1.483 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.034 2.822 0.669 1.00 0.00 H new ATOM 518 N GLU A 40 -6.302 2.079 -4.725 1.00 0.00 N ATOM 519 CA GLU A 40 -5.543 1.592 -5.871 1.00 0.00 C ATOM 520 C GLU A 40 -4.138 2.188 -5.885 1.00 0.00 C ATOM 521 O GLU A 40 -3.578 2.457 -6.948 1.00 0.00 O ATOM 522 CB GLU A 40 -6.268 1.936 -7.174 1.00 0.00 C ATOM 523 CG GLU A 40 -7.779 1.999 -7.031 1.00 0.00 C ATOM 524 CD GLU A 40 -8.502 1.664 -8.322 1.00 0.00 C ATOM 525 OE1 GLU A 40 -7.859 1.098 -9.231 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.709 1.967 -8.423 1.00 0.00 O ATOM 0 H GLU A 40 -6.657 1.345 -4.112 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.459 0.509 -5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.906 2.897 -7.539 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.014 1.192 -7.929 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.096 1.306 -6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.068 2.998 -6.706 1.00 0.00 H new ATOM 533 N TRP A 41 -3.577 2.392 -4.699 1.00 0.00 N ATOM 534 CA TRP A 41 -2.238 2.956 -4.575 1.00 0.00 C ATOM 535 C TRP A 41 -1.695 2.765 -3.163 1.00 0.00 C ATOM 536 O TRP A 41 -2.275 3.254 -2.193 1.00 0.00 O ATOM 537 CB TRP A 41 -2.254 4.443 -4.931 1.00 0.00 C ATOM 538 CG TRP A 41 -2.384 4.701 -6.402 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.504 5.115 -7.065 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.359 4.558 -7.391 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.236 5.239 -8.407 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.927 4.904 -8.632 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.016 4.174 -7.348 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.198 4.875 -9.818 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.706 4.146 -8.526 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.114 4.496 -9.747 1.00 0.00 C ATOM 0 H TRP A 41 -4.028 2.176 -3.810 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.584 2.430 -5.270 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.082 4.925 -4.410 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.336 4.906 -4.568 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.459 5.315 -6.603 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.904 5.533 -9.120 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.449 3.904 -6.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.653 5.142 -10.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.744 3.849 -8.505 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.706 4.466 -10.650 1.00 0.00 H new ATOM 557 N PHE A 42 -0.580 2.050 -3.053 1.00 0.00 N ATOM 558 CA PHE A 42 0.040 1.794 -1.759 1.00 0.00 C ATOM 559 C PHE A 42 1.560 1.752 -1.882 1.00 0.00 C ATOM 560 O PHE A 42 2.101 1.240 -2.863 1.00 0.00 O ATOM 561 CB PHE A 42 -0.472 0.475 -1.176 1.00 0.00 C ATOM 562 CG PHE A 42 -1.970 0.395 -1.098 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.727 0.188 -2.241 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.622 0.528 0.117 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.105 0.114 -2.172 1.00 0.00 C ATOM 566 CE2 PHE A 42 -4.000 0.455 0.192 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.743 0.249 -0.955 1.00 0.00 C ATOM 0 H PHE A 42 -0.087 1.638 -3.845 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.230 2.609 -1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.103 -0.350 -1.786 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.057 0.343 -0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.234 0.083 -3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -2.047 0.691 1.016 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.683 -0.049 -3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.496 0.559 1.146 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.820 0.194 -0.899 1.00 0.00 H new ATOM 577 N HIS A 43 2.245 2.294 -0.880 1.00 0.00 N ATOM 578 CA HIS A 43 3.703 2.319 -0.876 1.00 0.00 C ATOM 579 C HIS A 43 4.269 0.934 -0.580 1.00 0.00 C ATOM 580 O HIS A 43 3.764 0.217 0.284 1.00 0.00 O ATOM 581 CB HIS A 43 4.214 3.323 0.158 1.00 0.00 C ATOM 582 CG HIS A 43 3.528 4.653 0.092 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.483 5.003 0.921 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.744 5.722 -0.710 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.085 6.229 0.630 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.835 6.687 -0.356 1.00 0.00 N ATOM 0 H HIS A 43 1.814 2.722 -0.061 1.00 0.00 H new ATOM 0 HA HIS A 43 4.039 2.626 -1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.081 2.904 1.155 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.285 3.468 0.013 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.080 4.409 1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.493 5.801 -1.484 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.283 6.765 1.116 1.00 0.00 H new ATOM 594 N PHE A 44 5.321 0.563 -1.303 1.00 0.00 N ATOM 595 CA PHE A 44 5.955 -0.737 -1.120 1.00 0.00 C ATOM 596 C PHE A 44 6.252 -0.994 0.355 1.00 0.00 C ATOM 597 O PHE A 44 5.671 -1.888 0.969 1.00 0.00 O ATOM 598 CB PHE A 44 7.248 -0.817 -1.934 1.00 0.00 C ATOM 599 CG PHE A 44 7.031 -1.212 -3.367 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.067 -0.578 -4.135 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.790 -2.216 -3.946 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.865 -0.939 -5.454 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.592 -2.581 -5.264 1.00 0.00 C ATOM 604 CZ PHE A 44 6.629 -1.941 -6.019 1.00 0.00 C ATOM 0 H PHE A 44 5.752 1.145 -2.021 1.00 0.00 H new ATOM 0 HA PHE A 44 5.264 -1.503 -1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.747 0.151 -1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.919 -1.536 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.467 0.207 -3.698 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.545 -2.719 -3.360 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.110 -0.438 -6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.190 -3.366 -5.703 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.474 -2.224 -7.050 1.00 0.00 H new ATOM 614 N ALA A 45 7.162 -0.204 0.915 1.00 0.00 N ATOM 615 CA ALA A 45 7.536 -0.344 2.317 1.00 0.00 C ATOM 616 C ALA A 45 6.309 -0.585 3.191 1.00 0.00 C ATOM 617 O ALA A 45 6.313 -1.462 4.055 1.00 0.00 O ATOM 618 CB ALA A 45 8.288 0.892 2.788 1.00 0.00 C ATOM 0 H ALA A 45 7.654 0.540 0.419 1.00 0.00 H new ATOM 0 HA ALA A 45 8.190 -1.211 2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.561 0.774 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.190 1.019 2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.652 1.770 2.675 1.00 0.00 H new ATOM 624 N CYS A 46 5.261 0.199 2.961 1.00 0.00 N ATOM 625 CA CYS A 46 4.028 0.072 3.728 1.00 0.00 C ATOM 626 C CYS A 46 3.449 -1.333 3.598 1.00 0.00 C ATOM 627 O CYS A 46 3.139 -1.984 4.596 1.00 0.00 O ATOM 628 CB CYS A 46 3.002 1.105 3.257 1.00 0.00 C ATOM 629 SG CYS A 46 3.083 2.693 4.145 1.00 0.00 S ATOM 0 H CYS A 46 5.241 0.929 2.249 1.00 0.00 H new ATOM 0 HA CYS A 46 4.261 0.253 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.149 1.288 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.002 0.687 3.373 1.00 0.00 H new ATOM 0 HG CYS A 46 2.013 3.387 3.892 1.00 0.00 H new ATOM 634 N VAL A 47 3.306 -1.796 2.360 1.00 0.00 N ATOM 635 CA VAL A 47 2.765 -3.125 2.098 1.00 0.00 C ATOM 636 C VAL A 47 3.876 -4.168 2.036 1.00 0.00 C ATOM 637 O VAL A 47 3.737 -5.200 1.381 1.00 0.00 O ATOM 638 CB VAL A 47 1.971 -3.158 0.779 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.680 -2.364 0.913 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.818 -2.624 -0.366 1.00 0.00 C ATOM 0 H VAL A 47 3.557 -1.270 1.523 1.00 0.00 H new ATOM 0 HA VAL A 47 2.094 -3.362 2.923 1.00 0.00 H new ATOM 0 HB VAL A 47 1.712 -4.193 0.557 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.132 -2.399 -0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.068 -2.796 1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.914 -1.328 1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.241 -2.655 -1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.109 -1.595 -0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.711 -3.239 -0.475 1.00 0.00 H new ATOM 650 N GLY A 48 4.980 -3.890 2.724 1.00 0.00 N ATOM 651 CA GLY A 48 6.099 -4.814 2.734 1.00 0.00 C ATOM 652 C GLY A 48 6.360 -5.424 1.371 1.00 0.00 C ATOM 653 O GLY A 48 6.155 -6.622 1.169 1.00 0.00 O ATOM 0 H GLY A 48 5.119 -3.042 3.274 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.994 -4.292 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.903 -5.609 3.453 1.00 0.00 H new ATOM 657 N LEU A 49 6.811 -4.600 0.432 1.00 0.00 N ATOM 658 CA LEU A 49 7.098 -5.065 -0.921 1.00 0.00 C ATOM 659 C LEU A 49 8.594 -5.000 -1.212 1.00 0.00 C ATOM 660 O LEU A 49 9.106 -3.978 -1.669 1.00 0.00 O ATOM 661 CB LEU A 49 6.331 -4.225 -1.943 1.00 0.00 C ATOM 662 CG LEU A 49 4.965 -4.766 -2.367 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.338 -3.868 -3.422 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.093 -6.191 -2.885 1.00 0.00 C ATOM 0 H LEU A 49 6.986 -3.606 0.582 1.00 0.00 H new ATOM 0 HA LEU A 49 6.776 -6.103 -0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.192 -3.226 -1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.950 -4.119 -2.834 1.00 0.00 H new ATOM 0 HG LEU A 49 4.313 -4.775 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.367 -4.269 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.210 -2.865 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.988 -3.825 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.111 -6.560 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.762 -6.207 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.498 -6.829 -2.099 1.00 0.00 H new ATOM 676 N THR A 50 9.291 -6.101 -0.947 1.00 0.00 N ATOM 677 CA THR A 50 10.728 -6.170 -1.182 1.00 0.00 C ATOM 678 C THR A 50 11.058 -5.923 -2.649 1.00 0.00 C ATOM 679 O THR A 50 12.066 -5.294 -2.973 1.00 0.00 O ATOM 680 CB THR A 50 11.300 -7.537 -0.762 1.00 0.00 C ATOM 681 OG1 THR A 50 10.907 -7.842 0.581 1.00 0.00 O ATOM 682 CG2 THR A 50 12.818 -7.543 -0.865 1.00 0.00 C ATOM 0 H THR A 50 8.884 -6.957 -0.570 1.00 0.00 H new ATOM 0 HA THR A 50 11.186 -5.390 -0.574 1.00 0.00 H new ATOM 0 HB THR A 50 10.902 -8.295 -1.437 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.274 -8.713 0.839 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.199 -8.519 -0.563 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.114 -7.340 -1.894 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.230 -6.774 -0.211 1.00 0.00 H new ATOM 690 N THR A 51 10.202 -6.422 -3.536 1.00 0.00 N ATOM 691 CA THR A 51 10.403 -6.256 -4.970 1.00 0.00 C ATOM 692 C THR A 51 9.079 -6.017 -5.686 1.00 0.00 C ATOM 693 O THR A 51 8.011 -6.331 -5.161 1.00 0.00 O ATOM 694 CB THR A 51 11.093 -7.487 -5.587 1.00 0.00 C ATOM 695 OG1 THR A 51 10.414 -8.682 -5.184 1.00 0.00 O ATOM 696 CG2 THR A 51 12.552 -7.559 -5.162 1.00 0.00 C ATOM 0 H THR A 51 9.363 -6.945 -3.286 1.00 0.00 H new ATOM 0 HA THR A 51 11.046 -5.386 -5.101 1.00 0.00 H new ATOM 0 HB THR A 51 11.051 -7.394 -6.672 1.00 0.00 H new ATOM 0 HG1 THR A 51 10.857 -9.460 -5.582 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.019 -8.436 -5.610 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.073 -6.661 -5.495 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.611 -7.631 -4.076 1.00 0.00 H new ATOM 704 N LYS A 52 9.155 -5.459 -6.890 1.00 0.00 N ATOM 705 CA LYS A 52 7.963 -5.179 -7.681 1.00 0.00 C ATOM 706 C LYS A 52 7.263 -6.473 -8.086 1.00 0.00 C ATOM 707 O LYS A 52 7.860 -7.371 -8.679 1.00 0.00 O ATOM 708 CB LYS A 52 8.332 -4.374 -8.930 1.00 0.00 C ATOM 709 CG LYS A 52 7.220 -3.459 -9.413 1.00 0.00 C ATOM 710 CD LYS A 52 7.360 -3.146 -10.893 1.00 0.00 C ATOM 711 CE LYS A 52 6.738 -4.234 -11.755 1.00 0.00 C ATOM 712 NZ LYS A 52 7.736 -5.263 -12.156 1.00 0.00 N ATOM 0 H LYS A 52 10.031 -5.192 -7.339 1.00 0.00 H new ATOM 0 HA LYS A 52 7.279 -4.593 -7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.218 -3.775 -8.718 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.598 -5.063 -9.731 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.254 -3.930 -9.229 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.236 -2.531 -8.841 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.882 -2.191 -11.111 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.415 -3.040 -11.145 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.925 -4.711 -11.207 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.301 -3.785 -12.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.730 -5.368 -13.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.683 -4.968 -11.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.493 -6.173 -11.714 1.00 0.00 H new ATOM 726 N PRO A 53 5.965 -6.571 -7.760 1.00 0.00 N ATOM 727 CA PRO A 53 5.155 -7.750 -8.082 1.00 0.00 C ATOM 728 C PRO A 53 4.891 -7.880 -9.578 1.00 0.00 C ATOM 729 O PRO A 53 4.044 -7.179 -10.132 1.00 0.00 O ATOM 730 CB PRO A 53 3.847 -7.498 -7.328 1.00 0.00 C ATOM 731 CG PRO A 53 3.770 -6.017 -7.188 1.00 0.00 C ATOM 732 CD PRO A 53 5.189 -5.539 -7.054 1.00 0.00 C ATOM 0 HA PRO A 53 5.654 -8.677 -7.800 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.991 -7.889 -7.878 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.850 -7.988 -6.354 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.287 -5.568 -8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.180 -5.738 -6.315 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.326 -4.556 -7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.488 -5.456 -6.009 1.00 0.00 H new ATOM 740 N ARG A 54 5.620 -8.782 -10.227 1.00 0.00 N ATOM 741 CA ARG A 54 5.464 -9.004 -11.660 1.00 0.00 C ATOM 742 C ARG A 54 4.172 -9.758 -11.956 1.00 0.00 C ATOM 743 O ARG A 54 4.185 -10.966 -12.188 1.00 0.00 O ATOM 744 CB ARG A 54 6.660 -9.783 -12.210 1.00 0.00 C ATOM 745 CG ARG A 54 7.804 -8.897 -12.674 1.00 0.00 C ATOM 746 CD ARG A 54 8.789 -8.623 -11.549 1.00 0.00 C ATOM 747 NE ARG A 54 10.050 -8.078 -12.046 1.00 0.00 N ATOM 748 CZ ARG A 54 11.017 -8.823 -12.567 1.00 0.00 C ATOM 749 NH1 ARG A 54 10.869 -10.137 -12.661 1.00 0.00 N ATOM 750 NH2 ARG A 54 12.136 -8.254 -12.998 1.00 0.00 N ATOM 0 H ARG A 54 6.325 -9.371 -9.783 1.00 0.00 H new ATOM 0 HA ARG A 54 5.416 -8.031 -12.150 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.027 -10.461 -11.439 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.328 -10.400 -13.045 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.323 -9.376 -13.504 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.406 -7.954 -13.048 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.345 -7.923 -10.841 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.983 -9.547 -11.004 1.00 0.00 H new ATOM 0 HE ARG A 54 10.195 -7.070 -11.990 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.010 -10.578 -12.332 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.614 -10.707 -13.062 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.253 -7.243 -12.929 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.878 -8.828 -13.398 1.00 0.00 H new ATOM 764 N GLY A 55 3.055 -9.036 -11.945 1.00 0.00 N ATOM 765 CA GLY A 55 1.770 -9.654 -12.213 1.00 0.00 C ATOM 766 C GLY A 55 0.657 -9.068 -11.366 1.00 0.00 C ATOM 767 O GLY A 55 0.821 -8.011 -10.758 1.00 0.00 O ATOM 0 H GLY A 55 3.018 -8.034 -11.755 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.524 -9.530 -13.268 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.839 -10.726 -12.026 1.00 0.00 H new ATOM 771 N LYS A 56 -0.479 -9.756 -11.328 1.00 0.00 N ATOM 772 CA LYS A 56 -1.625 -9.298 -10.550 1.00 0.00 C ATOM 773 C LYS A 56 -1.262 -9.165 -9.074 1.00 0.00 C ATOM 774 O LYS A 56 -0.602 -10.036 -8.507 1.00 0.00 O ATOM 775 CB LYS A 56 -2.798 -10.268 -10.713 1.00 0.00 C ATOM 776 CG LYS A 56 -3.492 -10.162 -12.059 1.00 0.00 C ATOM 777 CD LYS A 56 -4.864 -10.815 -12.032 1.00 0.00 C ATOM 778 CE LYS A 56 -4.760 -12.331 -12.088 1.00 0.00 C ATOM 779 NZ LYS A 56 -4.669 -12.931 -10.728 1.00 0.00 N ATOM 0 H LYS A 56 -0.631 -10.633 -11.827 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.918 -8.317 -10.924 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.437 -11.288 -10.579 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.525 -10.081 -9.923 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.593 -9.113 -12.336 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.878 -10.636 -12.825 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.392 -10.519 -11.125 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.455 -10.458 -12.876 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.629 -12.736 -12.606 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.882 -12.614 -12.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.829 -13.541 -10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.594 -12.174 -10.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.521 -13.497 -10.541 1.00 0.00 H new ATOM 793 N TRP A 57 -1.699 -8.073 -8.459 1.00 0.00 N ATOM 794 CA TRP A 57 -1.421 -7.827 -7.048 1.00 0.00 C ATOM 795 C TRP A 57 -2.630 -7.208 -6.355 1.00 0.00 C ATOM 796 O TRP A 57 -3.032 -6.088 -6.670 1.00 0.00 O ATOM 797 CB TRP A 57 -0.207 -6.910 -6.898 1.00 0.00 C ATOM 798 CG TRP A 57 0.085 -6.537 -5.476 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.864 -7.227 -4.591 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.402 -5.388 -4.775 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.891 -6.575 -3.382 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.124 -5.443 -3.469 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.227 -4.316 -5.123 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.152 -4.469 -2.514 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.501 -3.349 -4.174 1.00 0.00 C ATOM 806 CH2 TRP A 57 -0.964 -3.431 -2.882 1.00 0.00 C ATOM 0 H TRP A 57 -2.247 -7.343 -8.914 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.204 -8.784 -6.574 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.667 -7.404 -7.323 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.373 -6.002 -7.477 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.382 -8.149 -4.809 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.400 -6.884 -2.554 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.644 -4.244 -6.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.260 -4.530 -1.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.139 -2.517 -4.432 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.196 -2.660 -2.163 1.00 0.00 H new ATOM 817 N PHE A 58 -3.206 -7.943 -5.410 1.00 0.00 N ATOM 818 CA PHE A 58 -4.370 -7.466 -4.672 1.00 0.00 C ATOM 819 C PHE A 58 -3.958 -6.883 -3.323 1.00 0.00 C ATOM 820 O PHE A 58 -3.541 -7.611 -2.421 1.00 0.00 O ATOM 821 CB PHE A 58 -5.370 -8.604 -4.465 1.00 0.00 C ATOM 822 CG PHE A 58 -5.869 -9.206 -5.748 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.767 -8.517 -6.548 1.00 0.00 C ATOM 824 CD2 PHE A 58 -5.440 -10.459 -6.154 1.00 0.00 C ATOM 825 CE1 PHE A 58 -7.228 -9.069 -7.728 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.897 -11.015 -7.334 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.791 -10.318 -8.122 1.00 0.00 C ATOM 0 H PHE A 58 -2.886 -8.872 -5.137 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.843 -6.678 -5.258 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.901 -9.384 -3.865 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -6.220 -8.230 -3.894 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.110 -7.538 -6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.740 -11.008 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.930 -8.524 -8.342 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.555 -11.993 -7.639 1.00 0.00 H new ATOM 0 HZ PHE A 58 -7.148 -10.749 -9.046 1.00 0.00 H new ATOM 837 N CYS A 59 -4.076 -5.566 -3.193 1.00 0.00 N ATOM 838 CA CYS A 59 -3.716 -4.884 -1.957 1.00 0.00 C ATOM 839 C CYS A 59 -4.161 -5.691 -0.740 1.00 0.00 C ATOM 840 O CYS A 59 -5.101 -6.484 -0.801 1.00 0.00 O ATOM 841 CB CYS A 59 -4.346 -3.490 -1.916 1.00 0.00 C ATOM 842 SG CYS A 59 -6.137 -3.494 -1.585 1.00 0.00 S ATOM 0 H CYS A 59 -4.419 -4.950 -3.930 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.631 -4.786 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.847 -2.900 -1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.164 -2.993 -2.869 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.772 -3.909 -2.640 1.00 0.00 H new ATOM 847 N PRO A 60 -3.471 -5.485 0.391 1.00 0.00 N ATOM 848 CA PRO A 60 -3.778 -6.183 1.643 1.00 0.00 C ATOM 849 C PRO A 60 -5.100 -5.729 2.251 1.00 0.00 C ATOM 850 O PRO A 60 -5.431 -6.089 3.381 1.00 0.00 O ATOM 851 CB PRO A 60 -2.610 -5.802 2.557 1.00 0.00 C ATOM 852 CG PRO A 60 -2.120 -4.501 2.022 1.00 0.00 C ATOM 853 CD PRO A 60 -2.339 -4.555 0.536 1.00 0.00 C ATOM 0 HA PRO A 60 -3.888 -7.257 1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.933 -5.707 3.594 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.827 -6.560 2.535 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.663 -3.667 2.466 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.065 -4.355 2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.572 -3.571 0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.454 -4.915 0.012 1.00 0.00 H new ATOM 861 N ARG A 61 -5.853 -4.937 1.495 1.00 0.00 N ATOM 862 CA ARG A 61 -7.140 -4.433 1.961 1.00 0.00 C ATOM 863 C ARG A 61 -8.288 -5.082 1.193 1.00 0.00 C ATOM 864 O ARG A 61 -9.411 -5.168 1.690 1.00 0.00 O ATOM 865 CB ARG A 61 -7.203 -2.912 1.804 1.00 0.00 C ATOM 866 CG ARG A 61 -6.392 -2.158 2.845 1.00 0.00 C ATOM 867 CD ARG A 61 -6.714 -0.672 2.832 1.00 0.00 C ATOM 868 NE ARG A 61 -8.101 -0.408 3.202 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.553 0.790 3.555 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.731 1.830 3.585 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.830 0.950 3.878 1.00 0.00 N ATOM 0 H ARG A 61 -5.594 -4.630 0.557 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.241 -4.687 3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.844 -2.643 0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.243 -2.592 1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.597 -2.567 3.834 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.329 -2.303 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.050 -0.151 3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.521 -0.268 1.838 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.760 -1.187 3.189 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.749 1.711 3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.081 2.749 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.466 0.153 3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.176 1.870 4.149 1.00 0.00 H new ATOM 885 N CYS A 62 -7.998 -5.539 -0.020 1.00 0.00 N ATOM 886 CA CYS A 62 -9.005 -6.180 -0.858 1.00 0.00 C ATOM 887 C CYS A 62 -8.997 -7.692 -0.656 1.00 0.00 C ATOM 888 O CYS A 62 -10.050 -8.318 -0.535 1.00 0.00 O ATOM 889 CB CYS A 62 -8.758 -5.849 -2.331 1.00 0.00 C ATOM 890 SG CYS A 62 -9.096 -4.114 -2.771 1.00 0.00 S ATOM 0 H CYS A 62 -7.073 -5.477 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.983 -5.797 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.721 -6.079 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.381 -6.497 -2.947 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.279 -3.336 -2.126 1.00 0.00 H new ATOM 895 N SER A 63 -7.802 -8.273 -0.620 1.00 0.00 N ATOM 896 CA SER A 63 -7.657 -9.712 -0.437 1.00 0.00 C ATOM 897 C SER A 63 -8.008 -10.116 0.992 1.00 0.00 C ATOM 898 O SER A 63 -8.657 -11.137 1.218 1.00 0.00 O ATOM 899 CB SER A 63 -6.228 -10.148 -0.765 1.00 0.00 C ATOM 900 OG SER A 63 -6.059 -11.540 -0.560 1.00 0.00 O ATOM 0 H SER A 63 -6.920 -7.769 -0.715 1.00 0.00 H new ATOM 0 HA SER A 63 -8.347 -10.211 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.997 -9.899 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.524 -9.597 -0.141 1.00 0.00 H new ATOM 0 HG SER A 63 -5.138 -11.793 -0.778 1.00 0.00 H new