USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=18 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 -169:sc= 0.123 USER MOD Set 1.2: A 34 ASN : amide:sc= -1.07 K(o=2.3,f=-3.6!) USER MOD Set 1.3: A 37 CYS SG : rot 92:sc= 0.777 USER MOD Set 1.4: A 59 CYS SG : rot -64:sc= 0.588 USER MOD Set 1.5: A 62 CYS SG : rot 68:sc= 1.83 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 22 HIS : no HD1:sc=-0.00871 X(o=-0.0087,f=-0.12) USER MOD Set 3.1: A 19 CYS SG : rot 130:sc= 1.4! USER MOD Set 3.2: A 21 CYS SG : rot -75:sc= -2.74 USER MOD Set 3.3: A 43 HIS : no HE2:sc= -1.53 K(o=-1.9,f=-4.6) USER MOD Set 3.4: A 46 CYS SG : rot -174:sc= 0.964 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.14 X(o=0.14,f=-0.045) 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 -179:sc= -0.212 (180deg=-0.215) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0172 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -146:sc= -0.0153 (180deg=-0.839) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -2.287 14.620 -3.301 1.00 0.00 N ATOM 181 CA PRO A 16 -3.320 13.674 -2.868 1.00 0.00 C ATOM 182 C PRO A 16 -2.734 12.474 -2.131 1.00 0.00 C ATOM 183 O PRO A 16 -1.651 11.994 -2.467 1.00 0.00 O ATOM 184 CB PRO A 16 -3.968 13.231 -4.182 1.00 0.00 C ATOM 185 CG PRO A 16 -2.911 13.432 -5.213 1.00 0.00 C ATOM 186 CD PRO A 16 -2.117 14.628 -4.764 1.00 0.00 C ATOM 0 HA PRO A 16 -4.018 14.126 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.283 12.189 -4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.856 13.823 -4.405 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.275 12.551 -5.297 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.351 13.602 -6.195 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.068 14.543 -5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.493 15.550 -5.207 1.00 0.00 H new ATOM 194 N THR A 17 -3.457 11.993 -1.125 1.00 0.00 N ATOM 195 CA THR A 17 -3.009 10.850 -0.340 1.00 0.00 C ATOM 196 C THR A 17 -3.810 9.599 -0.684 1.00 0.00 C ATOM 197 O THR A 17 -5.037 9.640 -0.773 1.00 0.00 O ATOM 198 CB THR A 17 -3.130 11.123 1.171 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.439 11.618 1.476 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.084 12.130 1.624 1.00 0.00 C ATOM 0 H THR A 17 -4.356 12.378 -0.835 1.00 0.00 H new ATOM 0 HA THR A 17 -1.960 10.688 -0.589 1.00 0.00 H new ATOM 0 HB THR A 17 -2.963 10.186 1.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.509 11.787 2.439 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.189 12.307 2.694 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.088 11.738 1.417 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.224 13.067 1.086 1.00 0.00 H new ATOM 208 N TYR A 18 -3.108 8.488 -0.877 1.00 0.00 N ATOM 209 CA TYR A 18 -3.754 7.225 -1.214 1.00 0.00 C ATOM 210 C TYR A 18 -3.520 6.185 -0.122 1.00 0.00 C ATOM 211 O TYR A 18 -4.446 5.794 0.589 1.00 0.00 O ATOM 212 CB TYR A 18 -3.231 6.701 -2.552 1.00 0.00 C ATOM 213 CG TYR A 18 -3.419 7.671 -3.697 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.513 8.702 -3.915 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.502 7.556 -4.560 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.681 9.591 -4.959 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.677 8.440 -5.607 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.764 9.455 -5.803 1.00 0.00 C ATOM 219 OH TYR A 18 -3.936 10.338 -6.844 1.00 0.00 O ATOM 0 H TYR A 18 -2.092 8.436 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.826 7.405 -1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.170 6.470 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.740 5.767 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.663 8.810 -3.257 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.219 6.762 -4.410 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.969 10.388 -5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.524 8.337 -6.269 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.746 10.102 -7.343 1.00 0.00 H new ATOM 229 N CYS A 19 -2.274 5.742 0.007 1.00 0.00 N ATOM 230 CA CYS A 19 -1.915 4.748 1.011 1.00 0.00 C ATOM 231 C CYS A 19 -2.648 5.012 2.323 1.00 0.00 C ATOM 232 O CYS A 19 -3.137 6.117 2.563 1.00 0.00 O ATOM 233 CB CYS A 19 -0.403 4.755 1.248 1.00 0.00 C ATOM 234 SG CYS A 19 0.128 3.776 2.690 1.00 0.00 S ATOM 0 H CYS A 19 -1.495 6.056 -0.572 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.213 3.768 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.095 4.371 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.071 5.785 1.379 1.00 0.00 H new ATOM 0 HG CYS A 19 1.092 2.977 2.341 1.00 0.00 H new ATOM 239 N LEU A 20 -2.719 3.991 3.170 1.00 0.00 N ATOM 240 CA LEU A 20 -3.392 4.111 4.459 1.00 0.00 C ATOM 241 C LEU A 20 -2.751 5.205 5.307 1.00 0.00 C ATOM 242 O LEU A 20 -3.445 6.008 5.932 1.00 0.00 O ATOM 243 CB LEU A 20 -3.346 2.777 5.206 1.00 0.00 C ATOM 244 CG LEU A 20 -4.036 1.599 4.519 1.00 0.00 C ATOM 245 CD1 LEU A 20 -3.058 0.857 3.622 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.636 0.655 5.552 1.00 0.00 C ATOM 0 H LEU A 20 -2.319 3.071 2.988 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.432 4.382 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.302 2.513 5.373 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.801 2.917 6.187 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.844 1.988 3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.567 0.022 3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.676 1.536 2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.229 0.480 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.123 -0.178 5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.846 0.274 6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.369 1.192 6.153 1.00 0.00 H new ATOM 258 N CYS A 21 -1.423 5.232 5.324 1.00 0.00 N ATOM 259 CA CYS A 21 -0.687 6.228 6.094 1.00 0.00 C ATOM 260 C CYS A 21 -1.092 7.641 5.683 1.00 0.00 C ATOM 261 O CYS A 21 -0.751 8.616 6.353 1.00 0.00 O ATOM 262 CB CYS A 21 0.819 6.041 5.902 1.00 0.00 C ATOM 263 SG CYS A 21 1.429 6.551 4.263 1.00 0.00 S ATOM 0 H CYS A 21 -0.834 4.575 4.813 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.932 6.090 7.147 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.346 6.611 6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.067 4.991 6.060 1.00 0.00 H new ATOM 0 HG CYS A 21 1.088 5.663 3.377 1.00 0.00 H new ATOM 268 N HIS A 22 -1.822 7.743 4.576 1.00 0.00 N ATOM 269 CA HIS A 22 -2.274 9.036 4.076 1.00 0.00 C ATOM 270 C HIS A 22 -1.088 9.912 3.685 1.00 0.00 C ATOM 271 O HIS A 22 -0.958 11.042 4.156 1.00 0.00 O ATOM 272 CB HIS A 22 -3.122 9.747 5.131 1.00 0.00 C ATOM 273 CG HIS A 22 -4.539 9.265 5.184 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.376 9.264 4.088 1.00 0.00 N ATOM 275 CD2 HIS A 22 -5.267 8.765 6.211 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.556 8.786 4.438 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.516 8.475 5.721 1.00 0.00 N ATOM 0 H HIS A 22 -2.113 6.946 4.009 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.883 8.862 3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.662 9.607 6.109 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.118 10.818 4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.928 8.621 7.226 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.409 8.669 3.786 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.288 8.083 6.260 1.00 0.00 H new ATOM 286 N GLN A 23 -0.227 9.384 2.822 1.00 0.00 N ATOM 287 CA GLN A 23 0.949 10.118 2.369 1.00 0.00 C ATOM 288 C GLN A 23 0.826 10.486 0.894 1.00 0.00 C ATOM 289 O GLN A 23 -0.021 9.951 0.178 1.00 0.00 O ATOM 290 CB GLN A 23 2.213 9.288 2.597 1.00 0.00 C ATOM 291 CG GLN A 23 2.737 9.355 4.022 1.00 0.00 C ATOM 292 CD GLN A 23 3.707 10.500 4.235 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.521 11.329 5.125 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.751 10.551 3.415 1.00 0.00 N ATOM 0 H GLN A 23 -0.321 8.450 2.422 1.00 0.00 H new ATOM 0 HA GLN A 23 1.018 11.038 2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.005 8.248 2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.991 9.632 1.916 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.897 9.463 4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.231 8.415 4.268 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.866 9.842 2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.438 11.299 3.510 1.00 0.00 H new ATOM 303 N VAL A 24 1.678 11.403 0.446 1.00 0.00 N ATOM 304 CA VAL A 24 1.666 11.842 -0.945 1.00 0.00 C ATOM 305 C VAL A 24 2.415 10.860 -1.838 1.00 0.00 C ATOM 306 O VAL A 24 3.226 10.066 -1.362 1.00 0.00 O ATOM 307 CB VAL A 24 2.294 13.240 -1.097 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.618 14.234 -0.165 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.791 13.183 -0.832 1.00 0.00 C ATOM 0 H VAL A 24 2.385 11.856 1.025 1.00 0.00 H new ATOM 0 HA VAL A 24 0.622 11.885 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 24 2.141 13.578 -2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.075 15.216 -0.287 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.557 14.295 -0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.737 13.904 0.867 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.218 14.179 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.968 12.824 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.261 12.505 -1.544 1.00 0.00 H new ATOM 319 N SER A 25 2.138 10.920 -3.137 1.00 0.00 N ATOM 320 CA SER A 25 2.783 10.033 -4.098 1.00 0.00 C ATOM 321 C SER A 25 4.301 10.085 -3.950 1.00 0.00 C ATOM 322 O SER A 25 4.950 11.022 -4.416 1.00 0.00 O ATOM 323 CB SER A 25 2.385 10.416 -5.524 1.00 0.00 C ATOM 324 OG SER A 25 2.769 9.412 -6.448 1.00 0.00 O ATOM 0 H SER A 25 1.471 11.574 -3.548 1.00 0.00 H new ATOM 0 HA SER A 25 2.450 9.015 -3.897 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.307 10.569 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.854 11.362 -5.794 1.00 0.00 H new ATOM 0 HG SER A 25 2.502 9.680 -7.352 1.00 0.00 H new ATOM 330 N TYR A 26 4.860 9.071 -3.299 1.00 0.00 N ATOM 331 CA TYR A 26 6.301 9.001 -3.087 1.00 0.00 C ATOM 332 C TYR A 26 6.782 7.553 -3.085 1.00 0.00 C ATOM 333 O TYR A 26 5.981 6.621 -3.022 1.00 0.00 O ATOM 334 CB TYR A 26 6.677 9.676 -1.766 1.00 0.00 C ATOM 335 CG TYR A 26 6.635 8.744 -0.576 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.677 7.859 -0.325 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.554 8.747 0.296 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.642 7.005 0.760 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.512 7.898 1.385 1.00 0.00 C ATOM 340 CZ TYR A 26 6.558 7.029 1.613 1.00 0.00 C ATOM 341 OH TYR A 26 6.519 6.181 2.695 1.00 0.00 O ATOM 0 H TYR A 26 4.338 8.287 -2.909 1.00 0.00 H new ATOM 0 HA TYR A 26 6.789 9.526 -3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.680 10.094 -1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.998 10.510 -1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.528 7.839 -0.989 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.732 9.425 0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.459 6.322 0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.664 7.915 2.054 1.00 0.00 H new ATOM 0 HH TYR A 26 5.688 6.326 3.194 1.00 0.00 H new ATOM 351 N GLY A 27 8.097 7.372 -3.155 1.00 0.00 N ATOM 352 CA GLY A 27 8.663 6.036 -3.161 1.00 0.00 C ATOM 353 C GLY A 27 7.962 5.113 -4.138 1.00 0.00 C ATOM 354 O GLY A 27 7.105 5.549 -4.906 1.00 0.00 O ATOM 0 H GLY A 27 8.781 8.127 -3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.721 6.094 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.600 5.614 -2.158 1.00 0.00 H new ATOM 358 N GLU A 28 8.329 3.836 -4.109 1.00 0.00 N ATOM 359 CA GLU A 28 7.730 2.850 -5.002 1.00 0.00 C ATOM 360 C GLU A 28 6.268 2.607 -4.641 1.00 0.00 C ATOM 361 O GLU A 28 5.927 2.436 -3.471 1.00 0.00 O ATOM 362 CB GLU A 28 8.508 1.534 -4.940 1.00 0.00 C ATOM 363 CG GLU A 28 9.902 1.622 -5.540 1.00 0.00 C ATOM 364 CD GLU A 28 10.873 0.647 -4.903 1.00 0.00 C ATOM 365 OE1 GLU A 28 11.080 0.732 -3.675 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.427 -0.201 -5.635 1.00 0.00 O ATOM 0 H GLU A 28 9.037 3.460 -3.478 1.00 0.00 H new ATOM 0 HA GLU A 28 7.775 3.242 -6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.589 1.218 -3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.944 0.763 -5.465 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.846 1.426 -6.611 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.281 2.637 -5.421 1.00 0.00 H new ATOM 373 N MET A 29 5.409 2.593 -5.655 1.00 0.00 N ATOM 374 CA MET A 29 3.983 2.370 -5.444 1.00 0.00 C ATOM 375 C MET A 29 3.416 1.436 -6.509 1.00 0.00 C ATOM 376 O MET A 29 4.069 1.158 -7.515 1.00 0.00 O ATOM 377 CB MET A 29 3.228 3.701 -5.463 1.00 0.00 C ATOM 378 CG MET A 29 3.581 4.615 -4.301 1.00 0.00 C ATOM 379 SD MET A 29 2.474 6.033 -4.172 1.00 0.00 S ATOM 380 CE MET A 29 1.010 5.259 -3.489 1.00 0.00 C ATOM 0 H MET A 29 5.675 2.733 -6.630 1.00 0.00 H new ATOM 0 HA MET A 29 3.854 1.902 -4.468 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.441 4.217 -6.399 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.156 3.502 -5.446 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.546 4.046 -3.372 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.605 4.968 -4.420 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.226 6.007 -3.368 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.664 4.476 -4.164 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.248 4.822 -2.519 1.00 0.00 H new ATOM 390 N ILE A 30 2.198 0.956 -6.281 1.00 0.00 N ATOM 391 CA ILE A 30 1.545 0.054 -7.221 1.00 0.00 C ATOM 392 C ILE A 30 0.072 0.411 -7.391 1.00 0.00 C ATOM 393 O ILE A 30 -0.476 1.211 -6.634 1.00 0.00 O ATOM 394 CB ILE A 30 1.657 -1.412 -6.766 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.615 -1.715 -5.687 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.059 -1.701 -6.251 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.844 -0.960 -4.396 1.00 0.00 C ATOM 0 H ILE A 30 1.644 1.177 -5.454 1.00 0.00 H new ATOM 0 HA ILE A 30 2.058 0.169 -8.176 1.00 0.00 H new ATOM 0 HB ILE A 30 1.465 -2.058 -7.622 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.375 -1.470 -6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.620 -2.785 -5.479 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.122 -2.742 -5.933 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.783 -1.520 -7.045 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.277 -1.049 -5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.068 -1.224 -3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.820 -1.223 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.809 0.112 -4.590 1.00 0.00 H new ATOM 409 N GLY A 31 -0.566 -0.191 -8.391 1.00 0.00 N ATOM 410 CA GLY A 31 -1.970 0.074 -8.642 1.00 0.00 C ATOM 411 C GLY A 31 -2.829 -1.167 -8.502 1.00 0.00 C ATOM 412 O GLY A 31 -2.887 -1.996 -9.411 1.00 0.00 O ATOM 0 H GLY A 31 -0.135 -0.858 -9.031 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.322 0.836 -7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.086 0.481 -9.647 1.00 0.00 H new ATOM 416 N CYS A 32 -3.496 -1.298 -7.361 1.00 0.00 N ATOM 417 CA CYS A 32 -4.354 -2.448 -7.104 1.00 0.00 C ATOM 418 C CYS A 32 -5.144 -2.828 -8.353 1.00 0.00 C ATOM 419 O CYS A 32 -5.682 -1.964 -9.047 1.00 0.00 O ATOM 420 CB CYS A 32 -5.315 -2.147 -5.952 1.00 0.00 C ATOM 421 SG CYS A 32 -6.236 -3.600 -5.352 1.00 0.00 S ATOM 0 H CYS A 32 -3.459 -0.621 -6.599 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.718 -3.289 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.749 -1.721 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.027 -1.388 -6.276 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.179 -3.213 -4.545 1.00 0.00 H new ATOM 426 N ASP A 33 -5.210 -4.125 -8.633 1.00 0.00 N ATOM 427 CA ASP A 33 -5.934 -4.620 -9.798 1.00 0.00 C ATOM 428 C ASP A 33 -7.422 -4.299 -9.689 1.00 0.00 C ATOM 429 O ASP A 33 -8.055 -3.907 -10.668 1.00 0.00 O ATOM 430 CB ASP A 33 -5.735 -6.129 -9.946 1.00 0.00 C ATOM 431 CG ASP A 33 -6.462 -6.694 -11.150 1.00 0.00 C ATOM 432 OD1 ASP A 33 -7.711 -6.713 -11.134 1.00 0.00 O ATOM 433 OD2 ASP A 33 -5.783 -7.116 -12.109 1.00 0.00 O ATOM 0 H ASP A 33 -4.771 -4.853 -8.069 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.536 -4.121 -10.682 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.670 -6.345 -10.034 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.088 -6.629 -9.044 1.00 0.00 H new ATOM 438 N ASN A 34 -7.973 -4.469 -8.492 1.00 0.00 N ATOM 439 CA ASN A 34 -9.386 -4.199 -8.255 1.00 0.00 C ATOM 440 C ASN A 34 -9.759 -2.797 -8.728 1.00 0.00 C ATOM 441 O ASN A 34 -9.236 -1.793 -8.246 1.00 0.00 O ATOM 442 CB ASN A 34 -9.714 -4.352 -6.769 1.00 0.00 C ATOM 443 CG ASN A 34 -11.203 -4.263 -6.493 1.00 0.00 C ATOM 444 OD1 ASN A 34 -12.024 -4.487 -7.382 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.557 -3.936 -5.256 1.00 0.00 N ATOM 0 H ASN A 34 -7.462 -4.793 -7.671 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.969 -4.923 -8.825 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.338 -5.312 -6.414 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.196 -3.578 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.544 -3.862 -5.011 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.842 -3.759 -4.551 1.00 0.00 H new ATOM 452 N PRO A 35 -10.685 -2.726 -9.696 1.00 0.00 N ATOM 453 CA PRO A 35 -11.150 -1.453 -10.255 1.00 0.00 C ATOM 454 C PRO A 35 -11.985 -0.654 -9.261 1.00 0.00 C ATOM 455 O PRO A 35 -12.050 0.573 -9.335 1.00 0.00 O ATOM 456 CB PRO A 35 -12.005 -1.882 -11.450 1.00 0.00 C ATOM 457 CG PRO A 35 -12.464 -3.259 -11.113 1.00 0.00 C ATOM 458 CD PRO A 35 -11.351 -3.883 -10.318 1.00 0.00 C ATOM 0 HA PRO A 35 -10.321 -0.797 -10.520 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.849 -1.208 -11.595 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.427 -1.872 -12.374 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.388 -3.232 -10.536 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.669 -3.834 -12.016 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.732 -4.577 -9.569 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.668 -4.445 -10.955 1.00 0.00 H new ATOM 466 N ASP A 36 -12.623 -1.357 -8.332 1.00 0.00 N ATOM 467 CA ASP A 36 -13.454 -0.712 -7.321 1.00 0.00 C ATOM 468 C ASP A 36 -12.592 -0.028 -6.265 1.00 0.00 C ATOM 469 O ASP A 36 -12.894 1.082 -5.825 1.00 0.00 O ATOM 470 CB ASP A 36 -14.376 -1.737 -6.659 1.00 0.00 C ATOM 471 CG ASP A 36 -15.203 -2.509 -7.668 1.00 0.00 C ATOM 472 OD1 ASP A 36 -14.710 -3.537 -8.177 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.344 -2.084 -7.950 1.00 0.00 O ATOM 0 H ASP A 36 -12.581 -2.373 -8.258 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.062 0.046 -7.815 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -13.777 -2.435 -6.074 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -15.041 -1.227 -5.963 1.00 0.00 H new ATOM 478 N CYS A 37 -11.518 -0.698 -5.861 1.00 0.00 N ATOM 479 CA CYS A 37 -10.612 -0.156 -4.855 1.00 0.00 C ATOM 480 C CYS A 37 -10.452 1.352 -5.022 1.00 0.00 C ATOM 481 O CYS A 37 -9.992 1.826 -6.060 1.00 0.00 O ATOM 482 CB CYS A 37 -9.246 -0.838 -4.948 1.00 0.00 C ATOM 483 SG CYS A 37 -8.270 -0.762 -3.412 1.00 0.00 S ATOM 0 H CYS A 37 -11.254 -1.617 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.042 -0.351 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.392 -1.883 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.675 -0.374 -5.752 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.502 -1.823 -2.697 1.00 0.00 H new ATOM 488 N SER A 38 -10.836 2.100 -3.993 1.00 0.00 N ATOM 489 CA SER A 38 -10.739 3.555 -4.027 1.00 0.00 C ATOM 490 C SER A 38 -9.282 4.003 -3.979 1.00 0.00 C ATOM 491 O SER A 38 -8.862 4.868 -4.749 1.00 0.00 O ATOM 492 CB SER A 38 -11.511 4.166 -2.856 1.00 0.00 C ATOM 493 OG SER A 38 -11.023 3.684 -1.616 1.00 0.00 O ATOM 0 H SER A 38 -11.217 1.723 -3.125 1.00 0.00 H new ATOM 0 HA SER A 38 -11.177 3.902 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.425 5.252 -2.887 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.570 3.928 -2.951 1.00 0.00 H new ATOM 0 HG SER A 38 -11.532 4.091 -0.884 1.00 0.00 H new ATOM 499 N ILE A 39 -8.516 3.410 -3.070 1.00 0.00 N ATOM 500 CA ILE A 39 -7.106 3.747 -2.922 1.00 0.00 C ATOM 501 C ILE A 39 -6.285 3.200 -4.086 1.00 0.00 C ATOM 502 O ILE A 39 -5.561 3.942 -4.749 1.00 0.00 O ATOM 503 CB ILE A 39 -6.531 3.200 -1.602 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.249 3.832 -0.408 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.035 3.461 -1.527 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.245 2.961 0.829 1.00 0.00 C ATOM 0 H ILE A 39 -8.848 2.693 -2.425 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.041 4.835 -2.913 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.693 2.123 -1.571 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.776 4.785 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.280 4.048 -0.687 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.644 3.069 -0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.537 2.968 -2.362 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.850 4.534 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.771 3.472 1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.744 2.017 0.611 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.217 2.766 1.133 1.00 0.00 H new ATOM 518 N GLU A 40 -6.406 1.899 -4.328 1.00 0.00 N ATOM 519 CA GLU A 40 -5.676 1.254 -5.413 1.00 0.00 C ATOM 520 C GLU A 40 -4.292 1.875 -5.583 1.00 0.00 C ATOM 521 O GLU A 40 -3.801 2.025 -6.701 1.00 0.00 O ATOM 522 CB GLU A 40 -6.460 1.364 -6.722 1.00 0.00 C ATOM 523 CG GLU A 40 -7.177 2.692 -6.892 1.00 0.00 C ATOM 524 CD GLU A 40 -7.753 2.870 -8.284 1.00 0.00 C ATOM 525 OE1 GLU A 40 -6.978 2.807 -9.260 1.00 0.00 O ATOM 526 OE2 GLU A 40 -8.981 3.073 -8.395 1.00 0.00 O ATOM 0 H GLU A 40 -7.002 1.271 -3.788 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.554 0.201 -5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.776 1.220 -7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.192 0.557 -6.766 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.980 2.764 -6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.482 3.505 -6.684 1.00 0.00 H new ATOM 533 N TRP A 41 -3.671 2.235 -4.466 1.00 0.00 N ATOM 534 CA TRP A 41 -2.345 2.841 -4.490 1.00 0.00 C ATOM 535 C TRP A 41 -1.708 2.814 -3.105 1.00 0.00 C ATOM 536 O TRP A 41 -2.204 3.443 -2.170 1.00 0.00 O ATOM 537 CB TRP A 41 -2.429 4.282 -4.997 1.00 0.00 C ATOM 538 CG TRP A 41 -2.497 4.383 -6.491 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.614 4.593 -7.248 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.403 4.275 -7.408 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.279 4.623 -8.581 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.929 4.431 -8.705 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.029 4.063 -7.259 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.129 4.381 -9.844 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.763 4.014 -8.390 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.212 4.173 -9.669 1.00 0.00 C ATOM 0 H TRP A 41 -4.064 2.118 -3.532 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.720 2.260 -5.168 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.309 4.760 -4.567 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.560 4.836 -4.642 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.613 4.717 -6.857 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.931 4.765 -9.353 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.405 3.940 -6.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.552 4.502 -10.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.826 3.850 -8.287 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.858 4.131 -10.533 1.00 0.00 H new ATOM 557 N PHE A 42 -0.607 2.081 -2.979 1.00 0.00 N ATOM 558 CA PHE A 42 0.098 1.971 -1.707 1.00 0.00 C ATOM 559 C PHE A 42 1.605 2.093 -1.908 1.00 0.00 C ATOM 560 O PHE A 42 2.085 2.223 -3.035 1.00 0.00 O ATOM 561 CB PHE A 42 -0.232 0.639 -1.031 1.00 0.00 C ATOM 562 CG PHE A 42 -1.705 0.357 -0.948 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.411 -0.048 -2.069 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.384 0.498 0.252 1.00 0.00 C ATOM 565 CE1 PHE A 42 -3.766 -0.308 -1.996 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.739 0.238 0.331 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.432 -0.164 -0.795 1.00 0.00 C ATOM 0 H PHE A 42 -0.183 1.554 -3.743 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.232 2.788 -1.065 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.254 -0.168 -1.580 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.187 0.638 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.896 -0.162 -3.011 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.848 0.814 1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.304 -0.624 -2.878 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.256 0.349 1.273 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.491 -0.365 -0.736 1.00 0.00 H new ATOM 577 N HIS A 43 2.348 2.050 -0.806 1.00 0.00 N ATOM 578 CA HIS A 43 3.802 2.156 -0.860 1.00 0.00 C ATOM 579 C HIS A 43 4.455 0.804 -0.590 1.00 0.00 C ATOM 580 O HIS A 43 4.072 0.091 0.338 1.00 0.00 O ATOM 581 CB HIS A 43 4.298 3.186 0.155 1.00 0.00 C ATOM 582 CG HIS A 43 3.667 4.535 -0.005 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.655 4.994 0.812 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.911 5.527 -0.892 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.302 6.209 0.432 1.00 0.00 C ATOM 586 NE2 HIS A 43 3.050 6.556 -0.600 1.00 0.00 N ATOM 0 H HIS A 43 1.967 1.943 0.134 1.00 0.00 H new ATOM 0 HA HIS A 43 4.081 2.482 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.099 2.818 1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.379 3.286 0.060 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.243 4.476 1.588 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.646 5.512 -1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.533 6.815 0.887 1.00 0.00 H new ATOM 594 N PHE A 44 5.444 0.456 -1.408 1.00 0.00 N ATOM 595 CA PHE A 44 6.149 -0.812 -1.258 1.00 0.00 C ATOM 596 C PHE A 44 6.563 -1.036 0.193 1.00 0.00 C ATOM 597 O PHE A 44 6.436 -2.139 0.723 1.00 0.00 O ATOM 598 CB PHE A 44 7.383 -0.843 -2.163 1.00 0.00 C ATOM 599 CG PHE A 44 7.076 -1.227 -3.582 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.128 -0.530 -4.313 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.736 -2.286 -4.185 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.843 -0.882 -5.619 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.455 -2.643 -5.490 1.00 0.00 C ATOM 604 CZ PHE A 44 6.509 -1.939 -6.209 1.00 0.00 C ATOM 0 H PHE A 44 5.775 1.034 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 44 5.471 -1.613 -1.551 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.854 0.140 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.107 -1.547 -1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.605 0.298 -3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.479 -2.839 -3.629 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.101 -0.331 -6.178 1.00 0.00 H new ATOM 0 HE2 PHE A 44 7.975 -3.472 -5.947 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.290 -2.214 -7.230 1.00 0.00 H new ATOM 614 N ALA A 45 7.061 0.019 0.830 1.00 0.00 N ATOM 615 CA ALA A 45 7.492 -0.061 2.220 1.00 0.00 C ATOM 616 C ALA A 45 6.310 -0.318 3.148 1.00 0.00 C ATOM 617 O ALA A 45 6.375 -1.173 4.032 1.00 0.00 O ATOM 618 CB ALA A 45 8.214 1.216 2.623 1.00 0.00 C ATOM 0 H ALA A 45 7.176 0.939 0.405 1.00 0.00 H new ATOM 0 HA ALA A 45 8.182 -0.900 2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.530 1.142 3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.088 1.356 1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.542 2.066 2.508 1.00 0.00 H new ATOM 624 N CYS A 46 5.229 0.428 2.943 1.00 0.00 N ATOM 625 CA CYS A 46 4.032 0.282 3.761 1.00 0.00 C ATOM 626 C CYS A 46 3.467 -1.131 3.652 1.00 0.00 C ATOM 627 O CYS A 46 3.189 -1.780 4.661 1.00 0.00 O ATOM 628 CB CYS A 46 2.972 1.301 3.338 1.00 0.00 C ATOM 629 SG CYS A 46 3.089 2.900 4.203 1.00 0.00 S ATOM 0 H CYS A 46 5.158 1.140 2.216 1.00 0.00 H new ATOM 0 HA CYS A 46 4.308 0.465 4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.057 1.474 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.984 0.876 3.515 1.00 0.00 H new ATOM 0 HG CYS A 46 2.076 3.646 3.875 1.00 0.00 H new ATOM 634 N VAL A 47 3.299 -1.602 2.421 1.00 0.00 N ATOM 635 CA VAL A 47 2.769 -2.938 2.179 1.00 0.00 C ATOM 636 C VAL A 47 3.809 -4.008 2.495 1.00 0.00 C ATOM 637 O VAL A 47 3.468 -5.122 2.890 1.00 0.00 O ATOM 638 CB VAL A 47 2.307 -3.103 0.719 1.00 0.00 C ATOM 639 CG1 VAL A 47 1.159 -2.154 0.411 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.469 -2.874 -0.236 1.00 0.00 C ATOM 0 H VAL A 47 3.522 -1.078 1.575 1.00 0.00 H new ATOM 0 HA VAL A 47 1.911 -3.062 2.840 1.00 0.00 H new ATOM 0 HB VAL A 47 1.949 -4.124 0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.846 -2.285 -0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.321 -2.370 1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.486 -1.126 0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.125 -2.995 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.859 -1.865 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.257 -3.598 -0.030 1.00 0.00 H new ATOM 650 N GLY A 48 5.080 -3.660 2.319 1.00 0.00 N ATOM 651 CA GLY A 48 6.151 -4.601 2.591 1.00 0.00 C ATOM 652 C GLY A 48 6.560 -5.385 1.360 1.00 0.00 C ATOM 653 O GLY A 48 6.943 -6.552 1.457 1.00 0.00 O ATOM 0 H GLY A 48 5.387 -2.744 1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 48 7.015 -4.061 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.833 -5.294 3.370 1.00 0.00 H new ATOM 657 N LEU A 49 6.479 -4.745 0.199 1.00 0.00 N ATOM 658 CA LEU A 49 6.842 -5.390 -1.058 1.00 0.00 C ATOM 659 C LEU A 49 8.345 -5.297 -1.303 1.00 0.00 C ATOM 660 O LEU A 49 8.904 -4.204 -1.399 1.00 0.00 O ATOM 661 CB LEU A 49 6.084 -4.749 -2.221 1.00 0.00 C ATOM 662 CG LEU A 49 4.733 -5.376 -2.569 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.998 -4.525 -3.593 1.00 0.00 C ATOM 664 CD2 LEU A 49 4.921 -6.794 -3.087 1.00 0.00 C ATOM 0 H LEU A 49 6.165 -3.779 0.102 1.00 0.00 H new ATOM 0 HA LEU A 49 6.567 -6.443 -0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.924 -3.696 -1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.718 -4.787 -3.107 1.00 0.00 H new ATOM 0 HG LEU A 49 4.129 -5.419 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.039 -4.986 -3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.831 -3.528 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.597 -4.449 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.949 -7.225 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.543 -6.775 -3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.405 -7.400 -2.321 1.00 0.00 H new ATOM 676 N THR A 50 8.995 -6.452 -1.405 1.00 0.00 N ATOM 677 CA THR A 50 10.433 -6.502 -1.640 1.00 0.00 C ATOM 678 C THR A 50 10.770 -6.103 -3.072 1.00 0.00 C ATOM 679 O THR A 50 11.713 -5.348 -3.312 1.00 0.00 O ATOM 680 CB THR A 50 10.999 -7.907 -1.364 1.00 0.00 C ATOM 681 OG1 THR A 50 10.645 -8.327 -0.041 1.00 0.00 O ATOM 682 CG2 THR A 50 12.512 -7.921 -1.518 1.00 0.00 C ATOM 0 H THR A 50 8.548 -7.366 -1.329 1.00 0.00 H new ATOM 0 HA THR A 50 10.891 -5.792 -0.951 1.00 0.00 H new ATOM 0 HB THR A 50 10.569 -8.597 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.007 -9.222 0.126 1.00 0.00 H new ATOM 0 HG21 THR A 50 12.889 -8.924 -1.318 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.777 -7.630 -2.534 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.956 -7.219 -0.812 1.00 0.00 H new ATOM 690 N THR A 51 9.993 -6.614 -4.022 1.00 0.00 N ATOM 691 CA THR A 51 10.210 -6.311 -5.431 1.00 0.00 C ATOM 692 C THR A 51 8.886 -6.166 -6.172 1.00 0.00 C ATOM 693 O THR A 51 7.878 -6.759 -5.787 1.00 0.00 O ATOM 694 CB THR A 51 11.052 -7.403 -6.117 1.00 0.00 C ATOM 695 OG1 THR A 51 10.515 -8.697 -5.818 1.00 0.00 O ATOM 696 CG2 THR A 51 12.502 -7.334 -5.664 1.00 0.00 C ATOM 0 H THR A 51 9.208 -7.240 -3.841 1.00 0.00 H new ATOM 0 HA THR A 51 10.752 -5.366 -5.471 1.00 0.00 H new ATOM 0 HB THR A 51 11.016 -7.235 -7.193 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.055 -9.385 -6.259 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.076 -8.115 -6.162 1.00 0.00 H new ATOM 0 HG22 THR A 51 12.917 -6.359 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.553 -7.478 -4.585 1.00 0.00 H new ATOM 704 N LYS A 52 8.894 -5.373 -7.239 1.00 0.00 N ATOM 705 CA LYS A 52 7.694 -5.151 -8.036 1.00 0.00 C ATOM 706 C LYS A 52 6.986 -6.469 -8.334 1.00 0.00 C ATOM 707 O LYS A 52 7.553 -7.383 -8.933 1.00 0.00 O ATOM 708 CB LYS A 52 8.051 -4.444 -9.346 1.00 0.00 C ATOM 709 CG LYS A 52 6.907 -3.634 -9.931 1.00 0.00 C ATOM 710 CD LYS A 52 7.416 -2.509 -10.817 1.00 0.00 C ATOM 711 CE LYS A 52 6.270 -1.746 -11.463 1.00 0.00 C ATOM 712 NZ LYS A 52 5.773 -0.647 -10.589 1.00 0.00 N ATOM 0 H LYS A 52 9.719 -4.874 -7.571 1.00 0.00 H new ATOM 0 HA LYS A 52 7.018 -4.518 -7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.901 -3.784 -9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.369 -5.188 -10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.256 -4.288 -10.510 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.304 -3.218 -9.124 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.022 -1.824 -10.224 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.064 -2.919 -11.592 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.601 -1.331 -12.415 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.453 -2.434 -11.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.992 -0.151 -11.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.434 -1.045 -9.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.546 0.023 -10.401 1.00 0.00 H new ATOM 726 N PRO A 53 5.719 -6.570 -7.908 1.00 0.00 N ATOM 727 CA PRO A 53 4.906 -7.772 -8.121 1.00 0.00 C ATOM 728 C PRO A 53 4.533 -7.968 -9.586 1.00 0.00 C ATOM 729 O PRO A 53 4.334 -7.001 -10.321 1.00 0.00 O ATOM 730 CB PRO A 53 3.654 -7.506 -7.281 1.00 0.00 C ATOM 731 CG PRO A 53 3.563 -6.022 -7.196 1.00 0.00 C ATOM 732 CD PRO A 53 4.980 -5.520 -7.188 1.00 0.00 C ATOM 0 HA PRO A 53 5.440 -8.680 -7.840 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.766 -7.931 -7.749 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.739 -7.955 -6.291 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.010 -5.616 -8.043 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.035 -5.714 -6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.067 -4.554 -7.686 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.354 -5.390 -6.173 1.00 0.00 H new ATOM 740 N ARG A 54 4.439 -9.226 -10.005 1.00 0.00 N ATOM 741 CA ARG A 54 4.091 -9.549 -11.383 1.00 0.00 C ATOM 742 C ARG A 54 2.630 -9.978 -11.488 1.00 0.00 C ATOM 743 O ARG A 54 1.944 -10.132 -10.479 1.00 0.00 O ATOM 744 CB ARG A 54 4.999 -10.658 -11.915 1.00 0.00 C ATOM 745 CG ARG A 54 6.292 -10.145 -12.529 1.00 0.00 C ATOM 746 CD ARG A 54 6.787 -11.065 -13.634 1.00 0.00 C ATOM 747 NE ARG A 54 8.232 -10.966 -13.822 1.00 0.00 N ATOM 748 CZ ARG A 54 9.114 -11.654 -13.106 1.00 0.00 C ATOM 749 NH1 ARG A 54 8.701 -12.486 -12.160 1.00 0.00 N ATOM 750 NH2 ARG A 54 10.413 -11.511 -13.336 1.00 0.00 N ATOM 0 H ARG A 54 4.599 -10.038 -9.409 1.00 0.00 H new ATOM 0 HA ARG A 54 4.233 -8.653 -11.987 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.240 -11.341 -11.100 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.455 -11.234 -12.664 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.133 -9.144 -12.931 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.055 -10.060 -11.755 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.522 -12.095 -13.394 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.282 -10.815 -14.567 1.00 0.00 H new ATOM 0 HE ARG A 54 8.583 -10.334 -14.542 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.703 -12.599 -11.980 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.381 -13.013 -11.612 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.735 -10.872 -14.063 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.090 -12.040 -12.786 1.00 0.00 H new ATOM 764 N GLY A 55 2.162 -10.170 -12.718 1.00 0.00 N ATOM 765 CA GLY A 55 0.786 -10.579 -12.932 1.00 0.00 C ATOM 766 C GLY A 55 -0.209 -9.610 -12.324 1.00 0.00 C ATOM 767 O GLY A 55 -0.378 -8.493 -12.814 1.00 0.00 O ATOM 0 H GLY A 55 2.711 -10.050 -13.569 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.598 -10.664 -14.002 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.634 -11.569 -12.502 1.00 0.00 H new ATOM 771 N LYS A 56 -0.871 -10.037 -11.254 1.00 0.00 N ATOM 772 CA LYS A 56 -1.855 -9.200 -10.578 1.00 0.00 C ATOM 773 C LYS A 56 -1.543 -9.090 -9.089 1.00 0.00 C ATOM 774 O LYS A 56 -1.325 -10.096 -8.415 1.00 0.00 O ATOM 775 CB LYS A 56 -3.261 -9.771 -10.775 1.00 0.00 C ATOM 776 CG LYS A 56 -3.434 -11.171 -10.214 1.00 0.00 C ATOM 777 CD LYS A 56 -4.811 -11.731 -10.526 1.00 0.00 C ATOM 778 CE LYS A 56 -4.822 -12.482 -11.848 1.00 0.00 C ATOM 779 NZ LYS A 56 -5.115 -11.580 -12.996 1.00 0.00 N ATOM 0 H LYS A 56 -0.744 -10.959 -10.836 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.810 -8.203 -11.015 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.983 -9.107 -10.300 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.492 -9.785 -11.840 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.670 -11.828 -10.631 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.284 -11.152 -9.135 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.123 -12.400 -9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.536 -10.918 -10.563 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.855 -12.962 -12.001 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.569 -13.275 -11.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.662 -12.098 -13.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.666 -10.763 -12.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.222 -11.248 -13.414 1.00 0.00 H new ATOM 793 N TRP A 57 -1.526 -7.862 -8.582 1.00 0.00 N ATOM 794 CA TRP A 57 -1.243 -7.621 -7.172 1.00 0.00 C ATOM 795 C TRP A 57 -2.440 -6.981 -6.478 1.00 0.00 C ATOM 796 O TRP A 57 -2.846 -5.870 -6.819 1.00 0.00 O ATOM 797 CB TRP A 57 -0.013 -6.725 -7.023 1.00 0.00 C ATOM 798 CG TRP A 57 0.311 -6.392 -5.598 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.169 -7.063 -4.775 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.220 -5.307 -4.830 1.00 0.00 C ATOM 801 NE1 TRP A 57 1.203 -6.461 -3.540 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.360 -5.381 -3.549 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.128 -4.280 -5.100 1.00 0.00 C ATOM 804 CZ2 TRP A 57 0.060 -4.467 -2.542 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.426 -3.374 -4.100 1.00 0.00 C ATOM 806 CH2 TRP A 57 -0.832 -3.471 -2.834 1.00 0.00 C ATOM 0 H TRP A 57 -1.705 -7.018 -9.126 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.043 -8.582 -6.698 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.845 -7.220 -7.477 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.177 -5.800 -7.576 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.737 -7.938 -5.053 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.765 -6.768 -2.746 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.589 -4.196 -6.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.515 -4.542 -1.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.128 -2.578 -4.297 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.083 -2.746 -2.074 1.00 0.00 H new ATOM 817 N PHE A 58 -3.002 -7.689 -5.504 1.00 0.00 N ATOM 818 CA PHE A 58 -4.154 -7.189 -4.762 1.00 0.00 C ATOM 819 C PHE A 58 -3.734 -6.669 -3.390 1.00 0.00 C ATOM 820 O PHE A 58 -3.155 -7.401 -2.587 1.00 0.00 O ATOM 821 CB PHE A 58 -5.203 -8.292 -4.603 1.00 0.00 C ATOM 822 CG PHE A 58 -5.678 -8.859 -5.910 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.614 -8.181 -6.675 1.00 0.00 C ATOM 824 CD2 PHE A 58 -5.190 -10.070 -6.374 1.00 0.00 C ATOM 825 CE1 PHE A 58 -7.054 -8.702 -7.878 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.626 -10.595 -7.576 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.558 -9.910 -8.329 1.00 0.00 C ATOM 0 H PHE A 58 -2.679 -8.611 -5.210 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.588 -6.363 -5.326 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.784 -9.096 -3.998 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -6.058 -7.894 -4.057 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.004 -7.236 -6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.460 -10.610 -5.789 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.785 -8.165 -8.465 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.238 -11.540 -7.926 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.899 -10.318 -9.269 1.00 0.00 H new ATOM 837 N CYS A 59 -4.030 -5.401 -3.129 1.00 0.00 N ATOM 838 CA CYS A 59 -3.683 -4.781 -1.855 1.00 0.00 C ATOM 839 C CYS A 59 -4.120 -5.659 -0.686 1.00 0.00 C ATOM 840 O CYS A 59 -5.055 -6.454 -0.790 1.00 0.00 O ATOM 841 CB CYS A 59 -4.334 -3.401 -1.742 1.00 0.00 C ATOM 842 SG CYS A 59 -6.134 -3.448 -1.462 1.00 0.00 S ATOM 0 H CYS A 59 -4.510 -4.782 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.599 -4.669 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.864 -2.855 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.134 -2.841 -2.655 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.719 -3.992 -2.488 1.00 0.00 H new ATOM 847 N PRO A 60 -3.429 -5.513 0.454 1.00 0.00 N ATOM 848 CA PRO A 60 -3.727 -6.283 1.665 1.00 0.00 C ATOM 849 C PRO A 60 -5.051 -5.874 2.301 1.00 0.00 C ATOM 850 O PRO A 60 -5.393 -6.329 3.392 1.00 0.00 O ATOM 851 CB PRO A 60 -2.560 -5.947 2.596 1.00 0.00 C ATOM 852 CG PRO A 60 -2.080 -4.614 2.136 1.00 0.00 C ATOM 853 CD PRO A 60 -2.303 -4.585 0.649 1.00 0.00 C ATOM 0 HA PRO A 60 -3.830 -7.348 1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.881 -5.914 3.637 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.771 -6.697 2.529 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.628 -3.811 2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.026 -4.475 2.375 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.544 -3.581 0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.417 -4.909 0.103 1.00 0.00 H new ATOM 861 N ARG A 61 -5.793 -5.013 1.611 1.00 0.00 N ATOM 862 CA ARG A 61 -7.079 -4.542 2.109 1.00 0.00 C ATOM 863 C ARG A 61 -8.229 -5.192 1.346 1.00 0.00 C ATOM 864 O ARG A 61 -9.325 -5.364 1.880 1.00 0.00 O ATOM 865 CB ARG A 61 -7.170 -3.019 1.989 1.00 0.00 C ATOM 866 CG ARG A 61 -6.211 -2.278 2.907 1.00 0.00 C ATOM 867 CD ARG A 61 -6.197 -0.787 2.610 1.00 0.00 C ATOM 868 NE ARG A 61 -7.481 -0.157 2.908 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.473 -0.059 2.030 1.00 0.00 C ATOM 870 NH1 ARG A 61 -8.329 -0.548 0.805 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.611 0.527 2.376 1.00 0.00 N ATOM 0 H ARG A 61 -5.525 -4.628 0.705 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.158 -4.823 3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.967 -2.731 0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.190 -2.705 2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.500 -2.441 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.206 -2.683 2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.413 -0.308 3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.951 -0.629 1.560 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.624 0.229 3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.455 -1.000 0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.092 -0.472 0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.725 0.903 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.372 0.602 1.701 1.00 0.00 H new ATOM 885 N CYS A 62 -7.972 -5.552 0.093 1.00 0.00 N ATOM 886 CA CYS A 62 -8.985 -6.182 -0.746 1.00 0.00 C ATOM 887 C CYS A 62 -8.953 -7.700 -0.588 1.00 0.00 C ATOM 888 O CYS A 62 -9.995 -8.343 -0.458 1.00 0.00 O ATOM 889 CB CYS A 62 -8.769 -5.806 -2.213 1.00 0.00 C ATOM 890 SG CYS A 62 -9.101 -4.055 -2.588 1.00 0.00 S ATOM 0 H CYS A 62 -7.070 -5.418 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.962 -5.821 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.740 -6.037 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.413 -6.428 -2.835 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.211 -3.310 -2.003 1.00 0.00 H new ATOM 895 N SER A 63 -7.751 -8.266 -0.601 1.00 0.00 N ATOM 896 CA SER A 63 -7.583 -9.708 -0.463 1.00 0.00 C ATOM 897 C SER A 63 -8.164 -10.198 0.859 1.00 0.00 C ATOM 898 O SER A 63 -8.819 -11.239 0.912 1.00 0.00 O ATOM 899 CB SER A 63 -6.102 -10.081 -0.552 1.00 0.00 C ATOM 900 OG SER A 63 -5.878 -11.396 -0.073 1.00 0.00 O ATOM 0 H SER A 63 -6.879 -7.748 -0.706 1.00 0.00 H new ATOM 0 HA SER A 63 -8.122 -10.192 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.766 -10.005 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.510 -9.373 0.028 1.00 0.00 H new ATOM 0 HG SER A 63 -4.924 -11.611 -0.142 1.00 0.00 H new