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 50 THR OG1 : rot 180:sc= -0.04 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 32 CYS SG : rot 130:sc= 0.371 USER MOD Set 2.2: A 34 ASN : amide:sc= -1.85 X(o=-0.66,f=-0.99!) USER MOD Set 2.3: A 37 CYS SG : rot 148:sc= 0.207 USER MOD Set 2.4: A 59 CYS SG : rot 177:sc=-0.000373 USER MOD Set 2.5: A 62 CYS SG : rot 83:sc= 0.609 USER MOD Set 3.1: A 19 CYS SG : rot 110:sc= 1.91 USER MOD Set 3.2: A 21 CYS SG : rot -81:sc= -0.57 USER MOD Set 3.3: A 43 HIS : no HE2:sc= -1.22 K(o=1.1,f=-5.5!) USER MOD Set 3.4: A 46 CYS SG : rot -170:sc= 1 USER MOD Single : A 17 THR OG1 : rot 36:sc= 0.014 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.0929 F(o=-0.67,f=-0.093) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.026) 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 -175:sc= -0.405 (180deg=-0.427) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0178) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -3.152 14.839 -2.758 1.00 0.00 N ATOM 181 CA PRO A 16 -4.072 13.735 -2.465 1.00 0.00 C ATOM 182 C PRO A 16 -3.380 12.578 -1.754 1.00 0.00 C ATOM 183 O PRO A 16 -2.235 12.242 -2.059 1.00 0.00 O ATOM 184 CB PRO A 16 -4.556 13.299 -3.850 1.00 0.00 C ATOM 185 CG PRO A 16 -3.466 13.710 -4.779 1.00 0.00 C ATOM 186 CD PRO A 16 -2.880 14.968 -4.200 1.00 0.00 C ATOM 0 HA PRO A 16 -4.875 14.041 -1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.725 12.223 -3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.499 13.780 -4.109 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.710 12.930 -4.862 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.854 13.886 -5.782 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.812 15.044 -4.402 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.348 15.859 -4.619 1.00 0.00 H new ATOM 194 N THR A 17 -4.082 11.969 -0.803 1.00 0.00 N ATOM 195 CA THR A 17 -3.535 10.849 -0.048 1.00 0.00 C ATOM 196 C THR A 17 -4.202 9.538 -0.447 1.00 0.00 C ATOM 197 O THR A 17 -5.429 9.446 -0.503 1.00 0.00 O ATOM 198 CB THR A 17 -3.706 11.057 1.469 1.00 0.00 C ATOM 199 OG1 THR A 17 -5.043 11.479 1.758 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.719 12.092 1.988 1.00 0.00 C ATOM 0 H THR A 17 -5.031 12.233 -0.538 1.00 0.00 H new ATOM 0 HA THR A 17 -2.472 10.799 -0.284 1.00 0.00 H new ATOM 0 HB THR A 17 -3.509 10.108 1.968 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.666 11.035 1.145 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.859 12.222 3.061 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.701 11.754 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.889 13.043 1.482 1.00 0.00 H new ATOM 208 N TYR A 18 -3.388 8.525 -0.724 1.00 0.00 N ATOM 209 CA TYR A 18 -3.900 7.219 -1.120 1.00 0.00 C ATOM 210 C TYR A 18 -3.636 6.178 -0.037 1.00 0.00 C ATOM 211 O TYR A 18 -4.557 5.719 0.639 1.00 0.00 O ATOM 212 CB TYR A 18 -3.260 6.775 -2.437 1.00 0.00 C ATOM 213 CG TYR A 18 -3.334 7.818 -3.529 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.599 8.994 -3.444 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.140 7.628 -4.644 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.664 9.951 -4.439 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.210 8.579 -5.644 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.471 9.738 -5.537 1.00 0.00 C ATOM 219 OH TYR A 18 -3.539 10.688 -6.531 1.00 0.00 O ATOM 0 H TYR A 18 -2.371 8.584 -0.681 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.978 7.307 -1.258 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.215 6.524 -2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.752 5.865 -2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.966 9.163 -2.586 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.722 6.722 -4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.086 10.860 -4.357 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.841 8.415 -6.505 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.151 10.384 -7.233 1.00 0.00 H new ATOM 229 N CYS A 19 -2.369 5.810 0.125 1.00 0.00 N ATOM 230 CA CYS A 19 -1.980 4.825 1.125 1.00 0.00 C ATOM 231 C CYS A 19 -2.745 5.040 2.428 1.00 0.00 C ATOM 232 O CYS A 19 -3.316 6.108 2.656 1.00 0.00 O ATOM 233 CB CYS A 19 -0.474 4.900 1.388 1.00 0.00 C ATOM 234 SG CYS A 19 0.135 3.667 2.583 1.00 0.00 S ATOM 0 H CYS A 19 -1.594 6.180 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.226 3.836 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.056 4.768 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.229 5.897 1.754 1.00 0.00 H new ATOM 0 HG CYS A 19 0.855 2.780 1.963 1.00 0.00 H new ATOM 239 N LEU A 20 -2.753 4.020 3.279 1.00 0.00 N ATOM 240 CA LEU A 20 -3.448 4.097 4.559 1.00 0.00 C ATOM 241 C LEU A 20 -2.813 5.151 5.461 1.00 0.00 C ATOM 242 O LEU A 20 -3.505 5.845 6.206 1.00 0.00 O ATOM 243 CB LEU A 20 -3.429 2.735 5.255 1.00 0.00 C ATOM 244 CG LEU A 20 -4.083 1.583 4.492 1.00 0.00 C ATOM 245 CD1 LEU A 20 -3.055 0.855 3.639 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.756 0.618 5.458 1.00 0.00 C ATOM 0 H LEU A 20 -2.286 3.130 3.106 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.481 4.385 4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.392 2.468 5.458 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.927 2.835 6.219 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.845 1.997 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.539 0.038 3.103 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.619 1.551 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.270 0.454 4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.216 -0.196 4.898 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.012 0.211 6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.522 1.146 6.026 1.00 0.00 H new ATOM 258 N CYS A 21 -1.491 5.266 5.387 1.00 0.00 N ATOM 259 CA CYS A 21 -0.761 6.236 6.194 1.00 0.00 C ATOM 260 C CYS A 21 -1.263 7.652 5.929 1.00 0.00 C ATOM 261 O CYS A 21 -0.933 8.587 6.660 1.00 0.00 O ATOM 262 CB CYS A 21 0.738 6.151 5.900 1.00 0.00 C ATOM 263 SG CYS A 21 1.161 6.329 4.137 1.00 0.00 S ATOM 0 H CYS A 21 -0.903 4.699 4.776 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.932 5.999 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.253 6.927 6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.114 5.192 6.258 1.00 0.00 H new ATOM 0 HG CYS A 21 0.979 5.194 3.530 1.00 0.00 H new ATOM 268 N HIS A 22 -2.063 7.804 4.879 1.00 0.00 N ATOM 269 CA HIS A 22 -2.612 9.106 4.517 1.00 0.00 C ATOM 270 C HIS A 22 -1.498 10.083 4.154 1.00 0.00 C ATOM 271 O HIS A 22 -1.493 11.228 4.605 1.00 0.00 O ATOM 272 CB HIS A 22 -3.445 9.669 5.668 1.00 0.00 C ATOM 273 CG HIS A 22 -4.741 8.948 5.879 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.132 8.098 6.857 1.00 0.00 N flip ATOM 275 CD2 HIS A 22 -5.814 9.061 5.021 1.00 0.00 C flip ATOM 276 CE1 HIS A 22 -6.421 7.718 6.576 1.00 0.00 C flip ATOM 277 NE2 HIS A 22 -6.809 8.313 5.463 1.00 0.00 N flip ATOM 0 H HIS A 22 -2.346 7.041 4.263 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.253 8.973 3.646 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.859 9.622 6.586 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.652 10.722 5.475 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.837 9.667 4.127 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.020 7.042 7.169 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.722 8.212 5.020 1.00 0.00 H new ATOM 286 N GLN A 23 -0.556 9.622 3.337 1.00 0.00 N ATOM 287 CA GLN A 23 0.564 10.456 2.915 1.00 0.00 C ATOM 288 C GLN A 23 0.433 10.840 1.445 1.00 0.00 C ATOM 289 O GLN A 23 -0.560 10.515 0.794 1.00 0.00 O ATOM 290 CB GLN A 23 1.887 9.725 3.148 1.00 0.00 C ATOM 291 CG GLN A 23 2.256 9.588 4.616 1.00 0.00 C ATOM 292 CD GLN A 23 3.755 9.584 4.843 1.00 0.00 C ATOM 293 OE1 GLN A 23 4.443 10.560 4.540 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.271 8.484 5.378 1.00 0.00 N ATOM 0 H GLN A 23 -0.546 8.677 2.954 1.00 0.00 H new ATOM 0 HA GLN A 23 0.551 11.368 3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.827 8.732 2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.684 10.259 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.810 10.409 5.177 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.830 8.665 5.009 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.664 7.699 5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.274 8.424 5.553 1.00 0.00 H new ATOM 303 N VAL A 24 1.442 11.534 0.928 1.00 0.00 N ATOM 304 CA VAL A 24 1.440 11.962 -0.466 1.00 0.00 C ATOM 305 C VAL A 24 2.146 10.944 -1.354 1.00 0.00 C ATOM 306 O VAL A 24 2.850 10.061 -0.865 1.00 0.00 O ATOM 307 CB VAL A 24 2.123 13.333 -0.633 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.526 14.347 0.331 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.625 13.208 -0.426 1.00 0.00 C ATOM 0 H VAL A 24 2.271 11.812 1.453 1.00 0.00 H new ATOM 0 HA VAL A 24 0.397 12.044 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 24 1.948 13.686 -1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.020 15.309 0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.460 14.456 0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.669 14.003 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.092 14.186 -0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.824 12.833 0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.037 12.515 -1.160 1.00 0.00 H new ATOM 319 N SER A 25 1.951 11.073 -2.663 1.00 0.00 N ATOM 320 CA SER A 25 2.566 10.162 -3.621 1.00 0.00 C ATOM 321 C SER A 25 4.088 10.246 -3.551 1.00 0.00 C ATOM 322 O SER A 25 4.676 11.291 -3.831 1.00 0.00 O ATOM 323 CB SER A 25 2.091 10.482 -5.039 1.00 0.00 C ATOM 324 OG SER A 25 2.270 9.371 -5.900 1.00 0.00 O ATOM 0 H SER A 25 1.372 11.800 -3.084 1.00 0.00 H new ATOM 0 HA SER A 25 2.263 9.147 -3.365 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.038 10.764 -5.018 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.643 11.339 -5.426 1.00 0.00 H new ATOM 0 HG SER A 25 1.957 9.601 -6.800 1.00 0.00 H new ATOM 330 N TYR A 26 4.719 9.139 -3.176 1.00 0.00 N ATOM 331 CA TYR A 26 6.172 9.087 -3.066 1.00 0.00 C ATOM 332 C TYR A 26 6.665 7.644 -3.033 1.00 0.00 C ATOM 333 O TYR A 26 5.879 6.711 -2.871 1.00 0.00 O ATOM 334 CB TYR A 26 6.636 9.826 -1.810 1.00 0.00 C ATOM 335 CG TYR A 26 6.516 9.005 -0.546 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.417 7.985 -0.268 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.500 9.249 0.371 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.311 7.231 0.885 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.387 8.501 1.527 1.00 0.00 C ATOM 340 CZ TYR A 26 6.295 7.494 1.780 1.00 0.00 C ATOM 341 OH TYR A 26 6.184 6.747 2.930 1.00 0.00 O ATOM 0 H TYR A 26 4.247 8.265 -2.943 1.00 0.00 H new ATOM 0 HA TYR A 26 6.595 9.576 -3.944 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.675 10.129 -1.940 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.050 10.738 -1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.215 7.778 -0.966 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.787 10.037 0.176 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.019 6.441 1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.592 8.704 2.229 1.00 0.00 H new ATOM 0 HH TYR A 26 5.416 7.062 3.452 1.00 0.00 H new ATOM 351 N GLY A 27 7.974 7.468 -3.186 1.00 0.00 N ATOM 352 CA GLY A 27 8.550 6.137 -3.170 1.00 0.00 C ATOM 353 C GLY A 27 7.839 5.186 -4.112 1.00 0.00 C ATOM 354 O GLY A 27 6.893 5.573 -4.796 1.00 0.00 O ATOM 0 H GLY A 27 8.645 8.224 -3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.603 6.197 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.508 5.738 -2.156 1.00 0.00 H new ATOM 358 N GLU A 28 8.298 3.938 -4.148 1.00 0.00 N ATOM 359 CA GLU A 28 7.700 2.931 -5.016 1.00 0.00 C ATOM 360 C GLU A 28 6.250 2.664 -4.622 1.00 0.00 C ATOM 361 O GLU A 28 5.937 2.498 -3.444 1.00 0.00 O ATOM 362 CB GLU A 28 8.504 1.630 -4.954 1.00 0.00 C ATOM 363 CG GLU A 28 9.948 1.785 -5.401 1.00 0.00 C ATOM 364 CD GLU A 28 10.080 2.598 -6.674 1.00 0.00 C ATOM 365 OE1 GLU A 28 9.337 2.319 -7.637 1.00 0.00 O ATOM 366 OE2 GLU A 28 10.928 3.515 -6.706 1.00 0.00 O ATOM 0 H GLU A 28 9.081 3.601 -3.587 1.00 0.00 H new ATOM 0 HA GLU A 28 7.717 3.313 -6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.488 1.251 -3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.017 0.882 -5.579 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.521 2.264 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.384 0.798 -5.558 1.00 0.00 H new ATOM 373 N MET A 29 5.370 2.627 -5.617 1.00 0.00 N ATOM 374 CA MET A 29 3.953 2.380 -5.375 1.00 0.00 C ATOM 375 C MET A 29 3.379 1.433 -6.424 1.00 0.00 C ATOM 376 O MET A 29 4.006 1.177 -7.452 1.00 0.00 O ATOM 377 CB MET A 29 3.176 3.698 -5.381 1.00 0.00 C ATOM 378 CG MET A 29 3.560 4.635 -4.247 1.00 0.00 C ATOM 379 SD MET A 29 2.448 6.048 -4.106 1.00 0.00 S ATOM 380 CE MET A 29 0.991 5.265 -3.418 1.00 0.00 C ATOM 0 H MET A 29 5.613 2.765 -6.598 1.00 0.00 H new ATOM 0 HA MET A 29 3.853 1.912 -4.396 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.343 4.204 -6.332 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.110 3.482 -5.318 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.559 4.082 -3.308 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.577 4.993 -4.405 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.182 5.993 -3.355 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.686 4.438 -4.059 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.217 4.887 -2.421 1.00 0.00 H new ATOM 390 N ILE A 30 2.184 0.917 -6.157 1.00 0.00 N ATOM 391 CA ILE A 30 1.526 -0.001 -7.079 1.00 0.00 C ATOM 392 C ILE A 30 0.048 0.341 -7.233 1.00 0.00 C ATOM 393 O ILE A 30 -0.482 1.190 -6.518 1.00 0.00 O ATOM 394 CB ILE A 30 1.657 -1.462 -6.608 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.599 -1.776 -5.549 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.054 -1.719 -6.062 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.815 -1.045 -4.243 1.00 0.00 C ATOM 0 H ILE A 30 1.652 1.119 -5.310 1.00 0.00 H new ATOM 0 HA ILE A 30 2.024 0.108 -8.042 1.00 0.00 H new ATOM 0 HB ILE A 30 1.495 -2.120 -7.462 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.384 -1.518 -5.942 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.595 -2.849 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.131 -2.755 -5.733 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.790 -1.530 -6.843 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.242 -1.056 -5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.027 -1.316 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.784 -1.322 -3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.790 0.030 -4.419 1.00 0.00 H new ATOM 409 N GLY A 31 -0.614 -0.329 -8.172 1.00 0.00 N ATOM 410 CA GLY A 31 -2.025 -0.084 -8.403 1.00 0.00 C ATOM 411 C GLY A 31 -2.859 -1.345 -8.291 1.00 0.00 C ATOM 412 O GLY A 31 -2.848 -2.187 -9.190 1.00 0.00 O ATOM 0 H GLY A 31 -0.198 -1.037 -8.777 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.385 0.651 -7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.158 0.349 -9.395 1.00 0.00 H new ATOM 416 N CYS A 32 -3.583 -1.478 -7.185 1.00 0.00 N ATOM 417 CA CYS A 32 -4.424 -2.646 -6.957 1.00 0.00 C ATOM 418 C CYS A 32 -5.110 -3.083 -8.248 1.00 0.00 C ATOM 419 O CYS A 32 -5.335 -2.274 -9.148 1.00 0.00 O ATOM 420 CB CYS A 32 -5.474 -2.343 -5.886 1.00 0.00 C ATOM 421 SG CYS A 32 -6.313 -3.820 -5.228 1.00 0.00 S ATOM 0 H CYS A 32 -3.604 -0.790 -6.432 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.786 -3.460 -6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.995 -1.813 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.222 -1.670 -6.306 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.287 -3.791 -3.929 1.00 0.00 H new ATOM 426 N ASP A 33 -5.439 -4.367 -8.331 1.00 0.00 N ATOM 427 CA ASP A 33 -6.101 -4.912 -9.511 1.00 0.00 C ATOM 428 C ASP A 33 -7.566 -5.220 -9.219 1.00 0.00 C ATOM 429 O ASP A 33 -8.138 -6.154 -9.779 1.00 0.00 O ATOM 430 CB ASP A 33 -5.385 -6.179 -9.983 1.00 0.00 C ATOM 431 CG ASP A 33 -4.185 -5.874 -10.858 1.00 0.00 C ATOM 432 OD1 ASP A 33 -4.272 -4.938 -11.680 1.00 0.00 O ATOM 433 OD2 ASP A 33 -3.158 -6.571 -10.720 1.00 0.00 O ATOM 0 H ASP A 33 -5.258 -5.050 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.057 -4.162 -10.301 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.062 -6.755 -9.116 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.086 -6.804 -10.537 1.00 0.00 H new ATOM 438 N ASN A 34 -8.168 -4.426 -8.339 1.00 0.00 N ATOM 439 CA ASN A 34 -9.567 -4.615 -7.972 1.00 0.00 C ATOM 440 C ASN A 34 -10.397 -3.390 -8.344 1.00 0.00 C ATOM 441 O ASN A 34 -10.064 -2.256 -8.001 1.00 0.00 O ATOM 442 CB ASN A 34 -9.689 -4.890 -6.472 1.00 0.00 C ATOM 443 CG ASN A 34 -10.952 -5.655 -6.125 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.259 -6.678 -6.737 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.692 -5.159 -5.140 1.00 0.00 N ATOM 0 H ASN A 34 -7.709 -3.646 -7.867 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.949 -5.473 -8.525 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.820 -5.457 -6.138 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.680 -3.944 -5.930 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.554 -5.629 -4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.398 -4.308 -4.660 1.00 0.00 H new ATOM 452 N PRO A 35 -11.505 -3.623 -9.063 1.00 0.00 N ATOM 453 CA PRO A 35 -12.407 -2.552 -9.497 1.00 0.00 C ATOM 454 C PRO A 35 -13.173 -1.932 -8.333 1.00 0.00 C ATOM 455 O PRO A 35 -13.696 -0.823 -8.442 1.00 0.00 O ATOM 456 CB PRO A 35 -13.368 -3.263 -10.453 1.00 0.00 C ATOM 457 CG PRO A 35 -13.355 -4.686 -10.014 1.00 0.00 C ATOM 458 CD PRO A 35 -11.964 -4.950 -9.507 1.00 0.00 C ATOM 0 HA PRO A 35 -11.866 -1.723 -9.954 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -14.371 -2.840 -10.394 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -13.041 -3.165 -11.488 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -14.095 -4.860 -9.233 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.602 -5.352 -10.841 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.965 -5.670 -8.688 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.322 -5.357 -10.288 1.00 0.00 H new ATOM 466 N ASP A 36 -13.236 -2.655 -7.221 1.00 0.00 N ATOM 467 CA ASP A 36 -13.937 -2.175 -6.035 1.00 0.00 C ATOM 468 C ASP A 36 -13.034 -1.278 -5.195 1.00 0.00 C ATOM 469 O ASP A 36 -13.512 -0.426 -4.445 1.00 0.00 O ATOM 470 CB ASP A 36 -14.429 -3.355 -5.195 1.00 0.00 C ATOM 471 CG ASP A 36 -15.458 -2.941 -4.162 1.00 0.00 C ATOM 472 OD1 ASP A 36 -15.289 -1.862 -3.555 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.432 -3.695 -3.959 1.00 0.00 O ATOM 0 H ASP A 36 -12.810 -3.576 -7.115 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.796 -1.589 -6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.861 -4.110 -5.852 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.580 -3.818 -4.692 1.00 0.00 H new ATOM 478 N CYS A 37 -11.727 -1.475 -5.325 1.00 0.00 N ATOM 479 CA CYS A 37 -10.756 -0.686 -4.577 1.00 0.00 C ATOM 480 C CYS A 37 -10.966 0.806 -4.819 1.00 0.00 C ATOM 481 O CYS A 37 -11.032 1.257 -5.963 1.00 0.00 O ATOM 482 CB CYS A 37 -9.332 -1.082 -4.973 1.00 0.00 C ATOM 483 SG CYS A 37 -8.098 -0.836 -3.655 1.00 0.00 S ATOM 0 H CYS A 37 -11.315 -2.175 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.901 -0.889 -3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.327 -2.131 -5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.035 -0.502 -5.847 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.169 -1.739 -3.757 1.00 0.00 H new ATOM 488 N SER A 38 -11.069 1.567 -3.734 1.00 0.00 N ATOM 489 CA SER A 38 -11.276 3.008 -3.828 1.00 0.00 C ATOM 490 C SER A 38 -9.947 3.736 -4.009 1.00 0.00 C ATOM 491 O SER A 38 -9.828 4.636 -4.841 1.00 0.00 O ATOM 492 CB SER A 38 -11.987 3.525 -2.576 1.00 0.00 C ATOM 493 OG SER A 38 -12.532 4.814 -2.796 1.00 0.00 O ATOM 0 H SER A 38 -11.013 1.210 -2.780 1.00 0.00 H new ATOM 0 HA SER A 38 -11.901 3.205 -4.699 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.781 2.834 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.284 3.561 -1.743 1.00 0.00 H new ATOM 0 HG SER A 38 -12.982 5.122 -1.982 1.00 0.00 H new ATOM 499 N ILE A 39 -8.951 3.340 -3.223 1.00 0.00 N ATOM 500 CA ILE A 39 -7.631 3.954 -3.297 1.00 0.00 C ATOM 501 C ILE A 39 -6.844 3.424 -4.491 1.00 0.00 C ATOM 502 O ILE A 39 -6.458 4.184 -5.378 1.00 0.00 O ATOM 503 CB ILE A 39 -6.821 3.703 -2.011 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.546 4.300 -0.802 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.424 4.292 -2.141 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.249 3.581 0.495 1.00 0.00 C ATOM 0 H ILE A 39 -9.033 2.598 -2.528 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.788 5.026 -3.415 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.728 2.627 -1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.264 5.348 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.620 4.275 -0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.864 4.106 -1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.909 3.826 -2.981 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.496 5.366 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.796 4.057 1.309 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.557 2.539 0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.180 3.628 0.700 1.00 0.00 H new ATOM 518 N GLU A 40 -6.612 2.115 -4.506 1.00 0.00 N ATOM 519 CA GLU A 40 -5.872 1.484 -5.592 1.00 0.00 C ATOM 520 C GLU A 40 -4.474 2.083 -5.718 1.00 0.00 C ATOM 521 O GLU A 40 -3.991 2.331 -6.823 1.00 0.00 O ATOM 522 CB GLU A 40 -6.628 1.642 -6.913 1.00 0.00 C ATOM 523 CG GLU A 40 -6.086 0.770 -8.033 1.00 0.00 C ATOM 524 CD GLU A 40 -6.930 0.842 -9.290 1.00 0.00 C ATOM 525 OE1 GLU A 40 -7.036 1.943 -9.870 1.00 0.00 O ATOM 526 OE2 GLU A 40 -7.486 -0.201 -9.693 1.00 0.00 O ATOM 0 H GLU A 40 -6.926 1.472 -3.779 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.774 0.423 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.679 1.400 -6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.585 2.686 -7.224 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.067 1.077 -8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.037 -0.264 -7.692 1.00 0.00 H new ATOM 533 N TRP A 41 -3.831 2.313 -4.580 1.00 0.00 N ATOM 534 CA TRP A 41 -2.489 2.884 -4.562 1.00 0.00 C ATOM 535 C TRP A 41 -1.877 2.793 -3.168 1.00 0.00 C ATOM 536 O TRP A 41 -2.457 3.271 -2.193 1.00 0.00 O ATOM 537 CB TRP A 41 -2.526 4.342 -5.022 1.00 0.00 C ATOM 538 CG TRP A 41 -2.536 4.495 -6.513 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.607 4.814 -7.297 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.422 4.333 -7.398 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.227 4.860 -8.617 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.891 4.569 -8.705 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.075 4.013 -7.213 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.059 4.494 -9.819 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.750 3.938 -8.320 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.256 4.179 -9.609 1.00 0.00 C ATOM 0 H TRP A 41 -4.217 2.113 -3.657 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.868 2.310 -5.249 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.412 4.823 -4.609 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.660 4.866 -4.616 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.606 5.003 -6.933 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.840 5.076 -9.403 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.315 3.828 -6.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.438 4.678 -10.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.793 3.689 -8.189 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.926 4.115 -10.453 1.00 0.00 H new ATOM 557 N PHE A 42 -0.703 2.177 -3.082 1.00 0.00 N ATOM 558 CA PHE A 42 -0.013 2.023 -1.806 1.00 0.00 C ATOM 559 C PHE A 42 1.499 2.122 -1.990 1.00 0.00 C ATOM 560 O PHE A 42 1.989 2.308 -3.104 1.00 0.00 O ATOM 561 CB PHE A 42 -0.373 0.681 -1.166 1.00 0.00 C ATOM 562 CG PHE A 42 -1.852 0.461 -1.027 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.608 0.037 -2.108 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.487 0.678 0.185 1.00 0.00 C ATOM 565 CE1 PHE A 42 -3.969 -0.166 -1.983 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.848 0.475 0.316 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.590 0.054 -0.770 1.00 0.00 C ATOM 0 H PHE A 42 -0.209 1.776 -3.880 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.335 2.830 -1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.051 -0.124 -1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.089 0.622 -0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.128 -0.137 -3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.912 1.010 1.037 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.546 -0.497 -2.834 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.331 0.646 1.267 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.654 -0.103 -0.670 1.00 0.00 H new ATOM 577 N HIS A 43 2.233 1.998 -0.889 1.00 0.00 N ATOM 578 CA HIS A 43 3.689 2.073 -0.927 1.00 0.00 C ATOM 579 C HIS A 43 4.310 0.693 -0.739 1.00 0.00 C ATOM 580 O HIS A 43 3.779 -0.143 -0.007 1.00 0.00 O ATOM 581 CB HIS A 43 4.200 3.027 0.153 1.00 0.00 C ATOM 582 CG HIS A 43 3.620 4.405 0.059 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.583 4.840 0.858 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.938 5.446 -0.744 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.288 6.090 0.548 1.00 0.00 C ATOM 586 NE2 HIS A 43 3.096 6.482 -0.420 1.00 0.00 N ATOM 0 H HIS A 43 1.843 1.845 0.041 1.00 0.00 H new ATOM 0 HA HIS A 43 3.983 2.453 -1.905 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.968 2.610 1.133 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.286 3.093 0.083 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.117 4.284 1.575 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.710 5.460 -1.499 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.517 6.690 1.008 1.00 0.00 H new ATOM 594 N PHE A 44 5.436 0.460 -1.405 1.00 0.00 N ATOM 595 CA PHE A 44 6.128 -0.821 -1.312 1.00 0.00 C ATOM 596 C PHE A 44 6.452 -1.160 0.139 1.00 0.00 C ATOM 597 O PHE A 44 6.292 -2.301 0.572 1.00 0.00 O ATOM 598 CB PHE A 44 7.414 -0.790 -2.140 1.00 0.00 C ATOM 599 CG PHE A 44 7.191 -1.045 -3.604 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.104 -0.490 -4.259 1.00 0.00 C ATOM 601 CD2 PHE A 44 8.069 -1.839 -4.324 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.896 -0.724 -5.606 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.867 -2.076 -5.671 1.00 0.00 C ATOM 604 CZ PHE A 44 6.780 -1.517 -6.312 1.00 0.00 C ATOM 0 H PHE A 44 5.889 1.141 -2.015 1.00 0.00 H new ATOM 0 HA PHE A 44 5.467 -1.593 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.892 0.182 -2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.106 -1.537 -1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.411 0.132 -3.712 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.921 -2.278 -3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.044 -0.287 -6.105 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.558 -2.697 -6.221 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.621 -1.699 -7.364 1.00 0.00 H new ATOM 614 N ALA A 45 6.910 -0.160 0.886 1.00 0.00 N ATOM 615 CA ALA A 45 7.255 -0.351 2.289 1.00 0.00 C ATOM 616 C ALA A 45 6.013 -0.634 3.127 1.00 0.00 C ATOM 617 O ALA A 45 5.970 -1.604 3.885 1.00 0.00 O ATOM 618 CB ALA A 45 7.987 0.871 2.824 1.00 0.00 C ATOM 0 H ALA A 45 7.050 0.790 0.543 1.00 0.00 H new ATOM 0 HA ALA A 45 7.914 -1.216 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.238 0.714 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.901 1.027 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.347 1.748 2.732 1.00 0.00 H new ATOM 624 N CYS A 46 5.003 0.218 2.987 1.00 0.00 N ATOM 625 CA CYS A 46 3.760 0.061 3.732 1.00 0.00 C ATOM 626 C CYS A 46 3.181 -1.337 3.534 1.00 0.00 C ATOM 627 O CYS A 46 2.837 -2.021 4.498 1.00 0.00 O ATOM 628 CB CYS A 46 2.741 1.114 3.293 1.00 0.00 C ATOM 629 SG CYS A 46 2.829 2.671 4.235 1.00 0.00 S ATOM 0 H CYS A 46 5.021 1.025 2.364 1.00 0.00 H new ATOM 0 HA CYS A 46 3.980 0.198 4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.892 1.332 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.738 0.698 3.392 1.00 0.00 H new ATOM 0 HG CYS A 46 1.809 3.418 3.934 1.00 0.00 H new ATOM 634 N VAL A 47 3.075 -1.755 2.276 1.00 0.00 N ATOM 635 CA VAL A 47 2.539 -3.071 1.950 1.00 0.00 C ATOM 636 C VAL A 47 3.550 -4.169 2.262 1.00 0.00 C ATOM 637 O VAL A 47 3.182 -5.266 2.680 1.00 0.00 O ATOM 638 CB VAL A 47 2.139 -3.162 0.466 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.987 -2.216 0.163 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.334 -2.863 -0.427 1.00 0.00 C ATOM 0 H VAL A 47 3.353 -1.201 1.466 1.00 0.00 H new ATOM 0 HA VAL A 47 1.652 -3.213 2.567 1.00 0.00 H new ATOM 0 HB VAL A 47 1.805 -4.179 0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.719 -2.295 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.127 -2.482 0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.289 -1.192 0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.033 -2.932 -1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.700 -1.857 -0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.126 -3.585 -0.229 1.00 0.00 H new ATOM 650 N GLY A 48 4.828 -3.865 2.055 1.00 0.00 N ATOM 651 CA GLY A 48 5.873 -4.836 2.319 1.00 0.00 C ATOM 652 C GLY A 48 6.310 -5.572 1.068 1.00 0.00 C ATOM 653 O GLY A 48 6.667 -6.750 1.124 1.00 0.00 O ATOM 0 H GLY A 48 5.158 -2.964 1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.733 -4.330 2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.517 -5.557 3.055 1.00 0.00 H new ATOM 657 N LEU A 49 6.282 -4.879 -0.065 1.00 0.00 N ATOM 658 CA LEU A 49 6.677 -5.474 -1.337 1.00 0.00 C ATOM 659 C LEU A 49 8.143 -5.184 -1.641 1.00 0.00 C ATOM 660 O LEU A 49 8.500 -4.072 -2.032 1.00 0.00 O ATOM 661 CB LEU A 49 5.795 -4.942 -2.467 1.00 0.00 C ATOM 662 CG LEU A 49 4.448 -5.642 -2.653 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.548 -4.832 -3.574 1.00 0.00 C ATOM 664 CD2 LEU A 49 4.649 -7.047 -3.201 1.00 0.00 C ATOM 0 H LEU A 49 5.990 -3.904 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 49 6.547 -6.554 -1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.610 -3.883 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.352 -5.015 -3.401 1.00 0.00 H new ATOM 0 HG LEU A 49 3.962 -5.719 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.594 -5.346 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.377 -3.846 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.027 -4.723 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.680 -7.530 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.156 -6.993 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.255 -7.626 -2.504 1.00 0.00 H new ATOM 676 N THR A 50 8.991 -6.193 -1.461 1.00 0.00 N ATOM 677 CA THR A 50 10.418 -6.047 -1.717 1.00 0.00 C ATOM 678 C THR A 50 10.678 -5.640 -3.163 1.00 0.00 C ATOM 679 O THR A 50 11.476 -4.742 -3.433 1.00 0.00 O ATOM 680 CB THR A 50 11.178 -7.353 -1.419 1.00 0.00 C ATOM 681 OG1 THR A 50 10.671 -8.413 -2.236 1.00 0.00 O ATOM 682 CG2 THR A 50 11.049 -7.730 0.049 1.00 0.00 C ATOM 0 H THR A 50 8.713 -7.120 -1.139 1.00 0.00 H new ATOM 0 HA THR A 50 10.780 -5.264 -1.051 1.00 0.00 H new ATOM 0 HB THR A 50 12.232 -7.194 -1.646 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.161 -9.239 -2.041 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.594 -8.655 0.236 1.00 0.00 H new ATOM 0 HG22 THR A 50 11.464 -6.934 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.997 -7.871 0.297 1.00 0.00 H new ATOM 690 N THR A 51 9.999 -6.306 -4.092 1.00 0.00 N ATOM 691 CA THR A 51 10.157 -6.014 -5.511 1.00 0.00 C ATOM 692 C THR A 51 8.809 -6.001 -6.223 1.00 0.00 C ATOM 693 O THR A 51 7.937 -6.824 -5.941 1.00 0.00 O ATOM 694 CB THR A 51 11.077 -7.042 -6.197 1.00 0.00 C ATOM 695 OG1 THR A 51 10.597 -8.369 -5.953 1.00 0.00 O ATOM 696 CG2 THR A 51 12.505 -6.912 -5.690 1.00 0.00 C ATOM 0 H THR A 51 9.334 -7.052 -3.887 1.00 0.00 H new ATOM 0 HA THR A 51 10.612 -5.026 -5.582 1.00 0.00 H new ATOM 0 HB THR A 51 11.070 -6.846 -7.269 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.186 -9.016 -6.394 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.136 -7.648 -6.188 1.00 0.00 H new ATOM 0 HG22 THR A 51 12.877 -5.910 -5.904 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.526 -7.085 -4.614 1.00 0.00 H new ATOM 704 N LYS A 52 8.643 -5.062 -7.149 1.00 0.00 N ATOM 705 CA LYS A 52 7.402 -4.942 -7.904 1.00 0.00 C ATOM 706 C LYS A 52 6.845 -6.317 -8.258 1.00 0.00 C ATOM 707 O LYS A 52 7.517 -7.147 -8.871 1.00 0.00 O ATOM 708 CB LYS A 52 7.634 -4.131 -9.181 1.00 0.00 C ATOM 709 CG LYS A 52 6.383 -3.445 -9.702 1.00 0.00 C ATOM 710 CD LYS A 52 6.529 -3.052 -11.162 1.00 0.00 C ATOM 711 CE LYS A 52 5.673 -1.842 -11.502 1.00 0.00 C ATOM 712 NZ LYS A 52 6.277 -0.577 -10.998 1.00 0.00 N ATOM 0 H LYS A 52 9.354 -4.373 -7.394 1.00 0.00 H new ATOM 0 HA LYS A 52 6.675 -4.424 -7.279 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.398 -3.378 -8.989 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.025 -4.792 -9.955 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.528 -4.111 -9.587 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.178 -2.557 -9.104 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.574 -2.831 -11.378 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.243 -3.891 -11.796 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.546 -1.779 -12.583 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.680 -1.967 -11.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.523 0.104 -10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.828 -0.774 -10.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.902 -0.177 -11.726 1.00 0.00 H new ATOM 726 N PRO A 53 5.587 -6.567 -7.863 1.00 0.00 N ATOM 727 CA PRO A 53 4.912 -7.840 -8.130 1.00 0.00 C ATOM 728 C PRO A 53 4.590 -8.027 -9.608 1.00 0.00 C ATOM 729 O PRO A 53 4.481 -7.056 -10.357 1.00 0.00 O ATOM 730 CB PRO A 53 3.623 -7.736 -7.311 1.00 0.00 C ATOM 731 CG PRO A 53 3.372 -6.274 -7.183 1.00 0.00 C ATOM 732 CD PRO A 53 4.728 -5.624 -7.128 1.00 0.00 C ATOM 0 HA PRO A 53 5.534 -8.695 -7.865 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.795 -8.237 -7.811 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.736 -8.205 -6.334 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.795 -5.902 -8.029 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.797 -6.054 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 53 4.721 -4.639 -7.595 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.067 -5.488 -6.101 1.00 0.00 H new ATOM 740 N ARG A 54 4.438 -9.281 -10.022 1.00 0.00 N ATOM 741 CA ARG A 54 4.128 -9.595 -11.412 1.00 0.00 C ATOM 742 C ARG A 54 2.754 -10.248 -11.529 1.00 0.00 C ATOM 743 O ARG A 54 2.228 -10.789 -10.557 1.00 0.00 O ATOM 744 CB ARG A 54 5.197 -10.519 -11.998 1.00 0.00 C ATOM 745 CG ARG A 54 5.051 -10.747 -13.494 1.00 0.00 C ATOM 746 CD ARG A 54 6.021 -11.806 -13.993 1.00 0.00 C ATOM 747 NE ARG A 54 5.555 -13.158 -13.697 1.00 0.00 N ATOM 748 CZ ARG A 54 5.944 -14.234 -14.372 1.00 0.00 C ATOM 749 NH1 ARG A 54 6.800 -14.116 -15.378 1.00 0.00 N ATOM 750 NH2 ARG A 54 5.476 -15.431 -14.042 1.00 0.00 N ATOM 0 H ARG A 54 4.524 -10.096 -9.415 1.00 0.00 H new ATOM 0 HA ARG A 54 4.116 -8.662 -11.976 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.181 -10.095 -11.798 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.154 -11.481 -11.487 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.029 -11.053 -13.719 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.227 -9.811 -14.025 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.155 -11.696 -15.069 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.997 -11.650 -13.533 1.00 0.00 H new ATOM 0 HE ARG A 54 4.895 -13.283 -12.930 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.161 -13.197 -15.635 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.097 -14.944 -15.895 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.817 -15.526 -13.269 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.775 -16.256 -14.561 1.00 0.00 H new ATOM 764 N GLY A 55 2.178 -10.194 -12.726 1.00 0.00 N ATOM 765 CA GLY A 55 0.871 -10.783 -12.948 1.00 0.00 C ATOM 766 C GLY A 55 -0.246 -9.965 -12.333 1.00 0.00 C ATOM 767 O GLY A 55 -0.731 -9.008 -12.938 1.00 0.00 O ATOM 0 H GLY A 55 2.594 -9.753 -13.546 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.698 -10.881 -14.020 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.853 -11.789 -12.529 1.00 0.00 H new ATOM 771 N LYS A 56 -0.658 -10.340 -11.127 1.00 0.00 N ATOM 772 CA LYS A 56 -1.726 -9.635 -10.428 1.00 0.00 C ATOM 773 C LYS A 56 -1.358 -9.401 -8.966 1.00 0.00 C ATOM 774 O LYS A 56 -0.832 -10.292 -8.299 1.00 0.00 O ATOM 775 CB LYS A 56 -3.031 -10.428 -10.516 1.00 0.00 C ATOM 776 CG LYS A 56 -3.664 -10.407 -11.897 1.00 0.00 C ATOM 777 CD LYS A 56 -4.492 -9.151 -12.112 1.00 0.00 C ATOM 778 CE LYS A 56 -5.651 -9.404 -13.063 1.00 0.00 C ATOM 779 NZ LYS A 56 -6.727 -8.386 -12.909 1.00 0.00 N ATOM 0 H LYS A 56 -0.268 -11.130 -10.612 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.863 -8.667 -10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.838 -11.462 -10.230 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.741 -10.024 -9.794 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.884 -10.464 -12.657 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.296 -11.286 -12.022 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.876 -8.799 -11.155 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.858 -8.360 -12.512 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.287 -9.395 -14.090 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.061 -10.397 -12.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.499 -8.593 -13.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -7.093 -8.412 -11.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -6.342 -7.441 -13.109 1.00 0.00 H new ATOM 793 N TRP A 57 -1.639 -8.200 -8.475 1.00 0.00 N ATOM 794 CA TRP A 57 -1.339 -7.851 -7.091 1.00 0.00 C ATOM 795 C TRP A 57 -2.541 -7.192 -6.423 1.00 0.00 C ATOM 796 O TRP A 57 -2.965 -6.106 -6.818 1.00 0.00 O ATOM 797 CB TRP A 57 -0.130 -6.916 -7.031 1.00 0.00 C ATOM 798 CG TRP A 57 0.280 -6.565 -5.632 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.190 -7.223 -4.855 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.208 -5.472 -4.845 1.00 0.00 C ATOM 801 NE1 TRP A 57 1.297 -6.605 -3.632 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.451 -5.529 -3.601 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.135 -4.452 -5.071 1.00 0.00 C ATOM 804 CZ2 TRP A 57 0.209 -4.603 -2.589 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.374 -3.534 -4.065 1.00 0.00 C ATOM 806 CH2 TRP A 57 -0.703 -3.615 -2.837 1.00 0.00 C ATOM 0 H TRP A 57 -2.074 -7.451 -9.014 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.107 -8.770 -6.552 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.710 -7.387 -7.541 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.360 -6.000 -7.575 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.744 -8.100 -5.157 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.908 -6.900 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.656 -4.382 -6.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.724 -4.663 -1.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.089 -2.742 -4.228 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.911 -2.882 -2.071 1.00 0.00 H new ATOM 817 N PHE A 58 -3.085 -7.855 -5.408 1.00 0.00 N ATOM 818 CA PHE A 58 -4.239 -7.333 -4.686 1.00 0.00 C ATOM 819 C PHE A 58 -3.823 -6.772 -3.329 1.00 0.00 C ATOM 820 O PHE A 58 -3.334 -7.502 -2.466 1.00 0.00 O ATOM 821 CB PHE A 58 -5.288 -8.431 -4.496 1.00 0.00 C ATOM 822 CG PHE A 58 -5.766 -9.033 -5.787 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.636 -8.337 -6.611 1.00 0.00 C ATOM 824 CD2 PHE A 58 -5.346 -10.294 -6.176 1.00 0.00 C ATOM 825 CE1 PHE A 58 -7.078 -8.888 -7.798 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.784 -10.851 -7.363 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.650 -10.147 -8.175 1.00 0.00 C ATOM 0 H PHE A 58 -2.745 -8.754 -5.067 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.671 -6.525 -5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.869 -9.219 -3.870 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -6.142 -8.018 -3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.972 -7.352 -6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.668 -10.849 -5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.757 -8.336 -8.431 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.449 -11.836 -7.654 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.993 -10.579 -9.104 1.00 0.00 H new ATOM 837 N CYS A 59 -4.022 -5.471 -3.148 1.00 0.00 N ATOM 838 CA CYS A 59 -3.667 -4.809 -1.898 1.00 0.00 C ATOM 839 C CYS A 59 -4.105 -5.644 -0.698 1.00 0.00 C ATOM 840 O CYS A 59 -5.039 -6.442 -0.773 1.00 0.00 O ATOM 841 CB CYS A 59 -4.309 -3.422 -1.831 1.00 0.00 C ATOM 842 SG CYS A 59 -6.075 -3.442 -1.385 1.00 0.00 S ATOM 0 H CYS A 59 -4.427 -4.854 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.583 -4.701 -1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.768 -2.818 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.195 -2.933 -2.799 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.514 -2.222 -1.297 1.00 0.00 H new ATOM 847 N PRO A 60 -3.415 -5.455 0.437 1.00 0.00 N ATOM 848 CA PRO A 60 -3.715 -6.180 1.675 1.00 0.00 C ATOM 849 C PRO A 60 -5.040 -5.748 2.294 1.00 0.00 C ATOM 850 O PRO A 60 -5.409 -6.204 3.376 1.00 0.00 O ATOM 851 CB PRO A 60 -2.549 -5.809 2.595 1.00 0.00 C ATOM 852 CG PRO A 60 -2.069 -4.494 2.086 1.00 0.00 C ATOM 853 CD PRO A 60 -2.290 -4.520 0.599 1.00 0.00 C ATOM 0 HA PRO A 60 -3.817 -7.252 1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.871 -5.738 3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.760 -6.560 2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.618 -3.673 2.548 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.015 -4.346 2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.531 -3.530 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.403 -4.863 0.067 1.00 0.00 H new ATOM 861 N ARG A 61 -5.752 -4.866 1.599 1.00 0.00 N ATOM 862 CA ARG A 61 -7.036 -4.372 2.081 1.00 0.00 C ATOM 863 C ARG A 61 -8.189 -5.027 1.326 1.00 0.00 C ATOM 864 O ARG A 61 -9.316 -5.084 1.819 1.00 0.00 O ATOM 865 CB ARG A 61 -7.111 -2.852 1.930 1.00 0.00 C ATOM 866 CG ARG A 61 -6.533 -2.092 3.112 1.00 0.00 C ATOM 867 CD ARG A 61 -6.951 -0.630 3.094 1.00 0.00 C ATOM 868 NE ARG A 61 -8.226 -0.417 3.775 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.909 0.721 3.717 1.00 0.00 C ATOM 870 NH1 ARG A 61 -8.442 1.742 3.012 1.00 0.00 N ATOM 871 NH2 ARG A 61 -10.061 0.838 4.364 1.00 0.00 N ATOM 0 H ARG A 61 -5.461 -4.479 0.701 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.123 -4.630 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.578 -2.559 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.153 -2.560 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.866 -2.555 4.041 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.445 -2.161 3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.179 -0.026 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.030 -0.288 2.062 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.613 -1.184 4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.557 1.655 2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.968 2.615 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.423 0.054 4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.585 1.712 4.319 1.00 0.00 H new ATOM 885 N CYS A 62 -7.900 -5.520 0.127 1.00 0.00 N ATOM 886 CA CYS A 62 -8.911 -6.170 -0.698 1.00 0.00 C ATOM 887 C CYS A 62 -8.822 -7.688 -0.572 1.00 0.00 C ATOM 888 O CYS A 62 -9.836 -8.371 -0.433 1.00 0.00 O ATOM 889 CB CYS A 62 -8.747 -5.758 -2.162 1.00 0.00 C ATOM 890 SG CYS A 62 -9.247 -4.041 -2.512 1.00 0.00 S ATOM 0 H CYS A 62 -6.972 -5.482 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.892 -5.851 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.704 -5.887 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.335 -6.431 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.268 -3.236 -2.221 1.00 0.00 H new ATOM 895 N SER A 63 -7.600 -8.210 -0.623 1.00 0.00 N ATOM 896 CA SER A 63 -7.378 -9.647 -0.519 1.00 0.00 C ATOM 897 C SER A 63 -7.361 -10.089 0.941 1.00 0.00 C ATOM 898 O SER A 63 -6.870 -11.170 1.267 1.00 0.00 O ATOM 899 CB SER A 63 -6.060 -10.031 -1.195 1.00 0.00 C ATOM 900 OG SER A 63 -6.111 -11.356 -1.696 1.00 0.00 O ATOM 0 H SER A 63 -6.749 -7.659 -0.736 1.00 0.00 H new ATOM 0 HA SER A 63 -8.199 -10.154 -1.025 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.850 -9.338 -2.010 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.241 -9.940 -0.481 1.00 0.00 H new ATOM 0 HG SER A 63 -5.258 -11.577 -2.124 1.00 0.00 H new