USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 Single : A 17 LYS NZ :NH3+ -152:sc= -0.128 (180deg=-0.775) USER MOD Single : A 20 GLN : amide:sc= -0.228 K(o=-0.23,f=-1.8!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.911 K(o=-0.91,f=-3.3) USER MOD Single : A 31 ASN : amide:sc= -0.0312 X(o=-0.031,f=-0.031) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 47:sc= -0.157 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0314 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.961 -3.188 -6.213 1.00 0.00 N ATOM 224 CA LYS A 17 6.714 -3.629 -6.826 1.00 0.00 C ATOM 225 C LYS A 17 6.074 -4.738 -5.996 1.00 0.00 C ATOM 226 O LYS A 17 4.909 -4.645 -5.608 1.00 0.00 O ATOM 227 CB LYS A 17 6.968 -4.120 -8.254 1.00 0.00 C ATOM 228 CG LYS A 17 6.430 -3.182 -9.324 1.00 0.00 C ATOM 229 CD LYS A 17 5.062 -3.626 -9.818 1.00 0.00 C ATOM 230 CE LYS A 17 5.163 -4.379 -11.135 1.00 0.00 C ATOM 231 NZ LYS A 17 5.725 -3.528 -12.221 1.00 0.00 N ATOM 0 HA LYS A 17 6.029 -2.782 -6.862 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.041 -4.248 -8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.510 -5.101 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.362 -2.171 -8.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.127 -3.146 -10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.592 -4.263 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.419 -2.755 -9.944 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.791 -5.260 -11.002 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.175 -4.734 -11.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.362 -3.853 -13.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.444 -2.539 -12.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.763 -3.598 -12.215 1.00 0.00 H new ATOM 245 N VAL A 18 6.848 -5.781 -5.723 1.00 0.00 N ATOM 246 CA VAL A 18 6.364 -6.907 -4.933 1.00 0.00 C ATOM 247 C VAL A 18 6.236 -6.520 -3.464 1.00 0.00 C ATOM 248 O VAL A 18 5.247 -6.849 -2.808 1.00 0.00 O ATOM 249 CB VAL A 18 7.300 -8.126 -5.050 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.582 -9.394 -4.616 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.827 -8.262 -6.471 1.00 0.00 C ATOM 0 H VAL A 18 7.814 -5.871 -6.037 1.00 0.00 H new ATOM 0 HA VAL A 18 5.385 -7.176 -5.329 1.00 0.00 H new ATOM 0 HB VAL A 18 8.151 -7.972 -4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.259 -10.244 -4.705 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.261 -9.293 -3.579 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.711 -9.555 -5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.486 -9.128 -6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.991 -8.392 -7.158 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.382 -7.364 -6.741 1.00 0.00 H new ATOM 261 N ALA A 19 7.241 -5.814 -2.957 1.00 0.00 N ATOM 262 CA ALA A 19 7.241 -5.374 -1.567 1.00 0.00 C ATOM 263 C ALA A 19 6.066 -4.442 -1.287 1.00 0.00 C ATOM 264 O ALA A 19 5.629 -4.304 -0.142 1.00 0.00 O ATOM 265 CB ALA A 19 8.555 -4.685 -1.233 1.00 0.00 C ATOM 0 H ALA A 19 8.066 -5.534 -3.488 1.00 0.00 H new ATOM 0 HA ALA A 19 7.133 -6.253 -0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.542 -4.361 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.380 -5.381 -1.386 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.686 -3.818 -1.881 1.00 0.00 H new ATOM 271 N GLN A 20 5.538 -3.825 -2.340 1.00 0.00 N ATOM 272 CA GLN A 20 4.405 -2.931 -2.206 1.00 0.00 C ATOM 273 C GLN A 20 3.127 -3.721 -2.377 1.00 0.00 C ATOM 274 O GLN A 20 2.075 -3.350 -1.858 1.00 0.00 O ATOM 275 CB GLN A 20 4.478 -1.810 -3.245 1.00 0.00 C ATOM 276 CG GLN A 20 3.338 -0.810 -3.143 1.00 0.00 C ATOM 277 CD GLN A 20 2.313 -0.979 -4.247 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.631 -1.448 -5.340 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.073 -0.595 -3.966 1.00 0.00 N ATOM 0 H GLN A 20 5.881 -3.932 -3.295 1.00 0.00 H new ATOM 0 HA GLN A 20 4.423 -2.476 -1.216 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.425 -1.282 -3.131 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.476 -2.250 -4.242 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.847 -0.922 -2.176 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.743 0.201 -3.180 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.854 -0.212 -3.047 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.340 -0.684 -4.670 1.00 0.00 H new ATOM 288 N GLY A 21 3.231 -4.831 -3.103 1.00 0.00 N ATOM 289 CA GLY A 21 2.084 -5.669 -3.318 1.00 0.00 C ATOM 290 C GLY A 21 1.669 -6.376 -2.049 1.00 0.00 C ATOM 291 O GLY A 21 0.481 -6.601 -1.801 1.00 0.00 O ATOM 0 H GLY A 21 4.092 -5.157 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.255 -5.065 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.310 -6.406 -4.089 1.00 0.00 H new ATOM 295 N LEU A 22 2.660 -6.709 -1.240 1.00 0.00 N ATOM 296 CA LEU A 22 2.429 -7.383 0.029 1.00 0.00 C ATOM 297 C LEU A 22 2.091 -6.369 1.115 1.00 0.00 C ATOM 298 O LEU A 22 1.241 -6.621 1.967 1.00 0.00 O ATOM 299 CB LEU A 22 3.659 -8.199 0.435 1.00 0.00 C ATOM 300 CG LEU A 22 4.947 -7.392 0.612 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.089 -6.927 2.053 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.154 -8.219 0.195 1.00 0.00 C ATOM 0 H LEU A 22 3.642 -6.522 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 22 1.585 -8.062 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.441 -8.714 1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.831 -8.967 -0.319 1.00 0.00 H new ATOM 0 HG LEU A 22 4.895 -6.512 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.010 -6.355 2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.238 -6.299 2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.120 -7.794 2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.062 -7.630 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.211 -9.116 0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.056 -8.504 -0.853 1.00 0.00 H new ATOM 314 N CYS A 23 2.756 -5.216 1.075 1.00 0.00 N ATOM 315 CA CYS A 23 2.508 -4.167 2.057 1.00 0.00 C ATOM 316 C CYS A 23 1.100 -3.602 1.889 1.00 0.00 C ATOM 317 O CYS A 23 0.425 -3.287 2.869 1.00 0.00 O ATOM 318 CB CYS A 23 3.543 -3.049 1.915 1.00 0.00 C ATOM 319 SG CYS A 23 4.732 -2.953 3.294 1.00 0.00 S ATOM 0 H CYS A 23 3.465 -4.987 0.378 1.00 0.00 H new ATOM 0 HA CYS A 23 2.594 -4.601 3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.093 -3.194 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.022 -2.095 1.832 1.00 0.00 H new ATOM 324 N ILE A 24 0.667 -3.473 0.638 1.00 0.00 N ATOM 325 CA ILE A 24 -0.657 -2.941 0.337 1.00 0.00 C ATOM 326 C ILE A 24 -1.757 -3.927 0.723 1.00 0.00 C ATOM 327 O ILE A 24 -2.720 -3.556 1.393 1.00 0.00 O ATOM 328 CB ILE A 24 -0.793 -2.580 -1.159 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.150 -1.928 -1.432 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.612 -3.813 -2.029 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.416 -0.703 -0.584 1.00 0.00 C ATOM 0 H ILE A 24 1.215 -3.730 -0.183 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.773 -2.034 0.931 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.009 -1.866 -1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.205 -1.650 -2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.938 -2.660 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.712 -3.536 -3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.378 -4.237 -1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.372 -4.552 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.396 -0.294 -0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.394 -0.979 0.470 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.650 0.048 -0.779 1.00 0.00 H new ATOM 343 N SER A 25 -1.614 -5.180 0.299 1.00 0.00 N ATOM 344 CA SER A 25 -2.605 -6.206 0.605 1.00 0.00 C ATOM 345 C SER A 25 -2.620 -6.526 2.097 1.00 0.00 C ATOM 346 O SER A 25 -3.679 -6.548 2.727 1.00 0.00 O ATOM 347 CB SER A 25 -2.317 -7.478 -0.197 1.00 0.00 C ATOM 348 OG SER A 25 -3.004 -7.464 -1.435 1.00 0.00 O ATOM 0 H SER A 25 -0.824 -5.508 -0.256 1.00 0.00 H new ATOM 0 HA SER A 25 -3.586 -5.820 0.326 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.245 -7.566 -0.373 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.618 -8.352 0.380 1.00 0.00 H new ATOM 0 HG SER A 25 -2.803 -8.286 -1.930 1.00 0.00 H new ATOM 354 N SER A 26 -1.441 -6.775 2.655 1.00 0.00 N ATOM 355 CA SER A 26 -1.313 -7.096 4.073 1.00 0.00 C ATOM 356 C SER A 26 -1.991 -6.040 4.942 1.00 0.00 C ATOM 357 O SER A 26 -2.657 -6.368 5.925 1.00 0.00 O ATOM 358 CB SER A 26 0.163 -7.217 4.457 1.00 0.00 C ATOM 359 OG SER A 26 0.308 -7.762 5.758 1.00 0.00 O ATOM 0 H SER A 26 -0.557 -6.761 2.146 1.00 0.00 H new ATOM 0 HA SER A 26 -1.809 -8.051 4.246 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.679 -7.849 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.635 -6.235 4.416 1.00 0.00 H new ATOM 0 HG SER A 26 1.260 -7.831 5.980 1.00 0.00 H new ATOM 365 N CYS A 27 -1.817 -4.774 4.577 1.00 0.00 N ATOM 366 CA CYS A 27 -2.415 -3.677 5.329 1.00 0.00 C ATOM 367 C CYS A 27 -3.835 -3.380 4.851 1.00 0.00 C ATOM 368 O CYS A 27 -4.565 -2.620 5.488 1.00 0.00 O ATOM 369 CB CYS A 27 -1.548 -2.421 5.217 1.00 0.00 C ATOM 370 SG CYS A 27 -0.197 -2.344 6.436 1.00 0.00 S ATOM 0 H CYS A 27 -1.269 -4.483 3.768 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.469 -3.982 6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.123 -2.374 4.215 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.182 -1.542 5.336 1.00 0.00 H new ATOM 375 N LYS A 28 -4.227 -3.980 3.729 1.00 0.00 N ATOM 376 CA LYS A 28 -5.563 -3.776 3.181 1.00 0.00 C ATOM 377 C LYS A 28 -6.592 -4.634 3.915 1.00 0.00 C ATOM 378 O LYS A 28 -7.774 -4.293 3.967 1.00 0.00 O ATOM 379 CB LYS A 28 -5.581 -4.101 1.684 1.00 0.00 C ATOM 380 CG LYS A 28 -5.800 -2.884 0.801 1.00 0.00 C ATOM 381 CD LYS A 28 -5.296 -3.123 -0.613 1.00 0.00 C ATOM 382 CE LYS A 28 -6.424 -3.533 -1.546 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.925 -3.859 -2.911 1.00 0.00 N ATOM 0 H LYS A 28 -3.639 -4.610 3.184 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.828 -2.728 3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.637 -4.572 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.369 -4.829 1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.862 -2.640 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.286 -2.024 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.823 -2.216 -0.990 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.532 -3.900 -0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.941 -4.399 -1.132 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.154 -2.726 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.725 -4.134 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.454 -3.025 -3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.247 -4.646 -2.854 1.00 0.00 H new ATOM 397 N PHE A 29 -6.134 -5.748 4.476 1.00 0.00 N ATOM 398 CA PHE A 29 -7.013 -6.660 5.204 1.00 0.00 C ATOM 399 C PHE A 29 -7.797 -5.929 6.292 1.00 0.00 C ATOM 400 O PHE A 29 -8.969 -6.225 6.529 1.00 0.00 O ATOM 401 CB PHE A 29 -6.198 -7.799 5.822 1.00 0.00 C ATOM 402 CG PHE A 29 -6.476 -9.140 5.206 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.457 -9.302 3.831 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.756 -10.239 6.004 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.713 -10.536 3.261 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.012 -11.474 5.440 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.991 -11.623 4.066 1.00 0.00 C ATOM 0 H PHE A 29 -5.158 -6.043 4.441 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.728 -7.073 4.493 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.137 -7.573 5.717 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.410 -7.848 6.890 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.240 -8.455 3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.774 -10.128 7.078 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.695 -10.649 2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.228 -12.322 6.072 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.192 -12.587 3.623 1.00 0.00 H new ATOM 417 N GLN A 30 -7.145 -4.978 6.956 1.00 0.00 N ATOM 418 CA GLN A 30 -7.789 -4.216 8.023 1.00 0.00 C ATOM 419 C GLN A 30 -8.817 -3.231 7.465 1.00 0.00 C ATOM 420 O GLN A 30 -9.643 -2.700 8.208 1.00 0.00 O ATOM 421 CB GLN A 30 -6.740 -3.471 8.854 1.00 0.00 C ATOM 422 CG GLN A 30 -6.065 -2.327 8.114 1.00 0.00 C ATOM 423 CD GLN A 30 -4.610 -2.158 8.504 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.727 -2.814 7.952 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.353 -1.274 9.462 1.00 0.00 N ATOM 0 H GLN A 30 -6.176 -4.717 6.775 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.315 -4.923 8.665 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.215 -3.079 9.753 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.978 -4.180 9.179 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.131 -2.504 7.041 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.602 -1.401 8.318 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.116 -0.752 9.892 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.392 -1.117 9.767 1.00 0.00 H new ATOM 434 N ASN A 31 -8.766 -2.989 6.157 1.00 0.00 N ATOM 435 CA ASN A 31 -9.699 -2.067 5.514 1.00 0.00 C ATOM 436 C ASN A 31 -9.592 -0.669 6.117 1.00 0.00 C ATOM 437 O ASN A 31 -10.556 0.096 6.111 1.00 0.00 O ATOM 438 CB ASN A 31 -11.133 -2.585 5.651 1.00 0.00 C ATOM 439 CG ASN A 31 -12.047 -2.046 4.568 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.879 -2.355 3.388 1.00 0.00 O ATOM 441 ND2 ASN A 31 -13.022 -1.237 4.965 1.00 0.00 N ATOM 0 H ASN A 31 -8.091 -3.417 5.523 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.439 -2.006 4.457 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.129 -3.674 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.526 -2.304 6.628 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.669 -0.845 4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -13.124 -1.008 5.954 1.00 0.00 H new ATOM 448 N CYS A 32 -8.413 -0.345 6.637 1.00 0.00 N ATOM 449 CA CYS A 32 -8.175 0.959 7.248 1.00 0.00 C ATOM 450 C CYS A 32 -6.701 1.354 7.137 1.00 0.00 C ATOM 451 O CYS A 32 -6.212 2.175 7.914 1.00 0.00 O ATOM 452 CB CYS A 32 -8.595 0.928 8.721 1.00 0.00 C ATOM 453 SG CYS A 32 -9.816 2.200 9.181 1.00 0.00 S ATOM 0 H CYS A 32 -7.606 -0.968 6.648 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.770 1.701 6.716 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.009 -0.055 8.948 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.708 1.052 9.342 1.00 0.00 H new ATOM 458 N GLY A 33 -5.997 0.760 6.177 1.00 0.00 N ATOM 459 CA GLY A 33 -4.587 1.062 5.997 1.00 0.00 C ATOM 460 C GLY A 33 -4.063 0.671 4.626 1.00 0.00 C ATOM 461 O GLY A 33 -3.996 -0.514 4.300 1.00 0.00 O ATOM 0 H GLY A 33 -6.376 0.076 5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.428 2.130 6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.010 0.542 6.762 1.00 0.00 H new ATOM 465 N THR A 34 -3.672 1.660 3.828 1.00 0.00 N ATOM 466 CA THR A 34 -3.132 1.394 2.499 1.00 0.00 C ATOM 467 C THR A 34 -1.612 1.502 2.520 1.00 0.00 C ATOM 468 O THR A 34 -1.058 2.489 3.006 1.00 0.00 O ATOM 469 CB THR A 34 -3.712 2.366 1.469 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.228 2.068 0.173 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.383 3.815 1.758 1.00 0.00 C ATOM 0 H THR A 34 -3.719 2.648 4.077 1.00 0.00 H new ATOM 0 HA THR A 34 -3.415 0.381 2.212 1.00 0.00 H new ATOM 0 HB THR A 34 -4.793 2.238 1.529 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.611 2.699 -0.472 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.825 4.449 0.989 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.786 4.092 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.301 3.949 1.761 1.00 0.00 H new ATOM 479 N GLY A 35 -0.943 0.479 1.999 1.00 0.00 N ATOM 480 CA GLY A 35 0.508 0.476 1.975 1.00 0.00 C ATOM 481 C GLY A 35 1.075 1.312 0.846 1.00 0.00 C ATOM 482 O GLY A 35 0.799 1.057 -0.325 1.00 0.00 O ATOM 0 H GLY A 35 -1.380 -0.348 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.884 0.854 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.864 -0.550 1.876 1.00 0.00 H new ATOM 486 N HIS A 36 1.871 2.316 1.202 1.00 0.00 N ATOM 487 CA HIS A 36 2.484 3.196 0.214 1.00 0.00 C ATOM 488 C HIS A 36 3.995 3.257 0.411 1.00 0.00 C ATOM 489 O HIS A 36 4.482 3.306 1.541 1.00 0.00 O ATOM 490 CB HIS A 36 1.883 4.600 0.309 1.00 0.00 C ATOM 491 CG HIS A 36 1.038 4.969 -0.871 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.567 5.367 -2.080 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.308 4.998 -1.024 1.00 0.00 C ATOM 494 CE1 HIS A 36 0.585 5.625 -2.925 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.562 5.408 -2.310 1.00 0.00 N ATOM 0 H HIS A 36 2.106 2.540 2.169 1.00 0.00 H new ATOM 0 HA HIS A 36 2.281 2.792 -0.778 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.279 4.668 1.214 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.690 5.326 0.409 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.044 4.746 -0.275 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.701 5.957 -3.946 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.487 5.526 -2.723 1.00 0.00 H new ATOM 504 N CYS A 37 4.732 3.251 -0.695 1.00 0.00 N ATOM 505 CA CYS A 37 6.189 3.304 -0.643 1.00 0.00 C ATOM 506 C CYS A 37 6.686 4.746 -0.675 1.00 0.00 C ATOM 507 O CYS A 37 6.959 5.295 -1.743 1.00 0.00 O ATOM 508 CB CYS A 37 6.791 2.518 -1.809 1.00 0.00 C ATOM 509 SG CYS A 37 6.159 3.011 -3.445 1.00 0.00 S ATOM 0 H CYS A 37 4.345 3.210 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 37 6.509 2.851 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.874 2.644 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.591 1.457 -1.659 1.00 0.00 H new ATOM 0 HG CYS A 37 6.162 4.308 -3.539 1.00 0.00 H new ATOM 514 N GLU A 38 6.803 5.353 0.501 1.00 0.00 N ATOM 515 CA GLU A 38 7.270 6.730 0.609 1.00 0.00 C ATOM 516 C GLU A 38 8.792 6.779 0.697 1.00 0.00 C ATOM 517 O GLU A 38 9.416 5.913 1.310 1.00 0.00 O ATOM 518 CB GLU A 38 6.653 7.407 1.835 1.00 0.00 C ATOM 519 CG GLU A 38 5.427 8.245 1.513 1.00 0.00 C ATOM 520 CD GLU A 38 5.178 9.331 2.542 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.093 9.002 3.744 1.00 0.00 O ATOM 522 OE2 GLU A 38 5.069 10.510 2.145 1.00 0.00 O ATOM 0 H GLU A 38 6.581 4.912 1.394 1.00 0.00 H new ATOM 0 HA GLU A 38 6.957 7.266 -0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.380 6.643 2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.404 8.042 2.306 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.551 8.701 0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.553 7.597 1.455 1.00 0.00 H new ATOM 529 N LYS A 39 9.386 7.795 0.081 1.00 0.00 N ATOM 530 CA LYS A 39 10.835 7.952 0.091 1.00 0.00 C ATOM 531 C LYS A 39 11.224 9.425 0.171 1.00 0.00 C ATOM 532 O LYS A 39 10.756 10.244 -0.619 1.00 0.00 O ATOM 533 CB LYS A 39 11.446 7.317 -1.161 1.00 0.00 C ATOM 534 CG LYS A 39 12.697 6.502 -0.880 1.00 0.00 C ATOM 535 CD LYS A 39 13.662 6.541 -2.054 1.00 0.00 C ATOM 536 CE LYS A 39 13.261 5.552 -3.137 1.00 0.00 C ATOM 537 NZ LYS A 39 14.447 4.905 -3.764 1.00 0.00 N ATOM 0 H LYS A 39 8.886 8.522 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 39 11.224 7.445 0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.702 6.675 -1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.688 8.103 -1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.191 6.888 0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.420 5.469 -0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.689 7.548 -2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.669 6.313 -1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.614 4.787 -2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.681 6.067 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.132 4.238 -4.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.052 5.633 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.987 4.392 -3.038 1.00 0.00 H new ATOM 551 N ARG A 40 12.084 9.754 1.130 1.00 0.00 N ATOM 552 CA ARG A 40 12.535 11.128 1.311 1.00 0.00 C ATOM 553 C ARG A 40 14.006 11.273 0.929 1.00 0.00 C ATOM 554 O ARG A 40 14.329 11.693 -0.182 1.00 0.00 O ATOM 555 CB ARG A 40 12.317 11.575 2.758 1.00 0.00 C ATOM 556 CG ARG A 40 10.951 12.191 3.007 1.00 0.00 C ATOM 557 CD ARG A 40 10.968 13.118 4.211 1.00 0.00 C ATOM 558 NE ARG A 40 9.631 13.328 4.762 1.00 0.00 N ATOM 559 CZ ARG A 40 9.397 13.785 5.989 1.00 0.00 C ATOM 560 NH1 ARG A 40 10.408 14.081 6.798 1.00 0.00 N ATOM 561 NH2 ARG A 40 8.151 13.948 6.411 1.00 0.00 N ATOM 0 H ARG A 40 12.482 9.088 1.793 1.00 0.00 H new ATOM 0 HA ARG A 40 11.946 11.768 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.444 10.716 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.087 12.299 3.025 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.635 12.746 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.218 11.400 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.615 12.699 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.396 14.078 3.923 1.00 0.00 H new ATOM 0 HE ARG A 40 8.829 13.111 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.369 13.958 6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.223 14.431 7.738 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.370 13.723 5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.973 14.299 7.352 1.00 0.00 H new ATOM 575 N GLY A 41 14.894 10.919 1.854 1.00 0.00 N ATOM 576 CA GLY A 41 16.319 11.014 1.589 1.00 0.00 C ATOM 577 C GLY A 41 16.883 9.739 0.993 1.00 0.00 C ATOM 578 O GLY A 41 18.017 9.359 1.287 1.00 0.00 O ATOM 0 H GLY A 41 14.653 10.569 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.504 11.844 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.844 11.241 2.517 1.00 0.00 H new ATOM 582 N GLY A 42 16.092 9.072 0.159 1.00 0.00 N ATOM 583 CA GLY A 42 16.536 7.838 -0.459 1.00 0.00 C ATOM 584 C GLY A 42 16.249 6.630 0.407 1.00 0.00 C ATOM 585 O GLY A 42 16.974 5.636 0.359 1.00 0.00 O ATOM 0 H GLY A 42 15.150 9.365 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.041 7.718 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.607 7.896 -0.655 1.00 0.00 H new ATOM 589 N ARG A 43 15.189 6.717 1.205 1.00 0.00 N ATOM 590 CA ARG A 43 14.809 5.624 2.091 1.00 0.00 C ATOM 591 C ARG A 43 13.318 5.306 1.961 1.00 0.00 C ATOM 592 O ARG A 43 12.471 6.140 2.281 1.00 0.00 O ATOM 593 CB ARG A 43 15.142 5.981 3.541 1.00 0.00 C ATOM 594 CG ARG A 43 16.437 5.357 4.038 1.00 0.00 C ATOM 595 CD ARG A 43 16.460 5.257 5.555 1.00 0.00 C ATOM 596 NE ARG A 43 17.595 4.472 6.034 1.00 0.00 N ATOM 597 CZ ARG A 43 18.053 4.517 7.282 1.00 0.00 C ATOM 598 NH1 ARG A 43 17.474 5.304 8.181 1.00 0.00 N ATOM 599 NH2 ARG A 43 19.092 3.771 7.634 1.00 0.00 N ATOM 0 H ARG A 43 14.579 7.533 1.256 1.00 0.00 H new ATOM 0 HA ARG A 43 15.375 4.739 1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.212 7.065 3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.323 5.658 4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.553 4.364 3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 43 17.284 5.954 3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.505 6.258 5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.532 4.803 5.903 1.00 0.00 H new ATOM 0 HE ARG A 43 18.064 3.853 5.373 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.674 5.878 7.916 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.830 5.334 9.137 1.00 0.00 H new ATOM 0 HH21 ARG A 43 19.539 3.163 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.444 3.805 8.591 1.00 0.00 H new ATOM 613 N PRO A 44 12.975 4.093 1.489 1.00 0.00 N ATOM 614 CA PRO A 44 11.577 3.681 1.323 1.00 0.00 C ATOM 615 C PRO A 44 10.897 3.390 2.656 1.00 0.00 C ATOM 616 O PRO A 44 11.559 3.087 3.650 1.00 0.00 O ATOM 617 CB PRO A 44 11.684 2.406 0.487 1.00 0.00 C ATOM 618 CG PRO A 44 13.022 1.847 0.823 1.00 0.00 C ATOM 619 CD PRO A 44 13.915 3.030 1.082 1.00 0.00 C ATOM 0 HA PRO A 44 10.972 4.461 0.861 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.888 1.703 0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.601 2.622 -0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.966 1.202 1.700 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.407 1.240 0.004 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.644 2.818 1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.476 3.311 0.191 1.00 0.00 H new ATOM 627 N THR A 45 9.571 3.482 2.671 1.00 0.00 N ATOM 628 CA THR A 45 8.799 3.228 3.881 1.00 0.00 C ATOM 629 C THR A 45 7.443 2.621 3.541 1.00 0.00 C ATOM 630 O THR A 45 6.872 2.904 2.487 1.00 0.00 O ATOM 631 CB THR A 45 8.607 4.525 4.669 1.00 0.00 C ATOM 632 OG1 THR A 45 9.852 5.158 4.906 1.00 0.00 O ATOM 633 CG2 THR A 45 7.936 4.315 6.010 1.00 0.00 C ATOM 0 H THR A 45 9.009 3.731 1.857 1.00 0.00 H new ATOM 0 HA THR A 45 9.352 2.517 4.494 1.00 0.00 H new ATOM 0 HB THR A 45 7.961 5.147 4.050 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.707 5.986 5.410 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.830 5.274 6.518 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.951 3.873 5.859 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.544 3.647 6.620 1.00 0.00 H new ATOM 641 N CYS A 46 6.931 1.784 4.437 1.00 0.00 N ATOM 642 CA CYS A 46 5.641 1.138 4.227 1.00 0.00 C ATOM 643 C CYS A 46 4.567 1.762 5.114 1.00 0.00 C ATOM 644 O CYS A 46 4.215 1.214 6.159 1.00 0.00 O ATOM 645 CB CYS A 46 5.746 -0.361 4.510 1.00 0.00 C ATOM 646 SG CYS A 46 4.182 -1.273 4.291 1.00 0.00 S ATOM 0 H CYS A 46 7.389 1.537 5.314 1.00 0.00 H new ATOM 0 HA CYS A 46 5.355 1.285 3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.500 -0.792 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.097 -0.503 5.532 1.00 0.00 H new ATOM 651 N VAL A 47 4.045 2.908 4.687 1.00 0.00 N ATOM 652 CA VAL A 47 3.007 3.600 5.440 1.00 0.00 C ATOM 653 C VAL A 47 1.644 2.965 5.187 1.00 0.00 C ATOM 654 O VAL A 47 1.249 2.759 4.039 1.00 0.00 O ATOM 655 CB VAL A 47 2.945 5.097 5.075 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.242 5.793 5.458 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.652 5.279 3.593 1.00 0.00 C ATOM 0 H VAL A 47 4.324 3.376 3.825 1.00 0.00 H new ATOM 0 HA VAL A 47 3.262 3.509 6.496 1.00 0.00 H new ATOM 0 HB VAL A 47 2.132 5.554 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.180 6.849 5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.403 5.697 6.532 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.073 5.333 4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.613 6.343 3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.439 4.806 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.694 4.819 3.352 1.00 0.00 H new ATOM 667 N CYS A 48 0.932 2.646 6.263 1.00 0.00 N ATOM 668 CA CYS A 48 -0.381 2.021 6.149 1.00 0.00 C ATOM 669 C CYS A 48 -1.474 2.905 6.740 1.00 0.00 C ATOM 670 O CYS A 48 -1.597 3.033 7.959 1.00 0.00 O ATOM 671 CB CYS A 48 -0.378 0.658 6.841 1.00 0.00 C ATOM 672 SG CYS A 48 0.710 -0.570 6.048 1.00 0.00 S ATOM 0 H CYS A 48 1.241 2.809 7.221 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.595 1.886 5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.067 0.788 7.878 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.396 0.269 6.860 1.00 0.00 H new ATOM 677 N ASP A 49 -2.272 3.506 5.862 1.00 0.00 N ATOM 678 CA ASP A 49 -3.368 4.375 6.283 1.00 0.00 C ATOM 679 C ASP A 49 -4.433 4.447 5.193 1.00 0.00 C ATOM 680 O ASP A 49 -4.170 4.927 4.093 1.00 0.00 O ATOM 681 CB ASP A 49 -2.845 5.779 6.600 1.00 0.00 C ATOM 682 CG ASP A 49 -2.717 6.025 8.091 1.00 0.00 C ATOM 683 OD1 ASP A 49 -3.733 5.894 8.804 1.00 0.00 O ATOM 684 OD2 ASP A 49 -1.599 6.350 8.544 1.00 0.00 O ATOM 0 H ASP A 49 -2.180 3.407 4.851 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.814 3.957 7.185 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.873 5.917 6.127 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.518 6.520 6.169 1.00 0.00 H new ATOM 689 N ARG A 50 -5.628 3.948 5.492 1.00 0.00 N ATOM 690 CA ARG A 50 -6.715 3.951 4.520 1.00 0.00 C ATOM 691 C ARG A 50 -8.066 3.786 5.203 1.00 0.00 C ATOM 692 O ARG A 50 -8.846 2.899 4.854 1.00 0.00 O ATOM 693 CB ARG A 50 -6.508 2.836 3.494 1.00 0.00 C ATOM 694 CG ARG A 50 -7.445 2.927 2.299 1.00 0.00 C ATOM 695 CD ARG A 50 -8.359 1.714 2.212 1.00 0.00 C ATOM 696 NE ARG A 50 -7.834 0.696 1.305 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.902 0.778 -0.022 1.00 0.00 C ATOM 698 NH1 ARG A 50 -8.460 1.836 -0.600 1.00 0.00 N ATOM 699 NH2 ARG A 50 -7.410 -0.196 -0.773 1.00 0.00 N ATOM 0 H ARG A 50 -5.867 3.538 6.395 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.708 4.914 4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.477 2.866 3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.649 1.872 3.983 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.047 3.832 2.376 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.860 3.010 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.486 1.284 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.346 2.028 1.872 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.389 -0.126 1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.839 2.590 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.510 1.894 -1.617 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.979 -1.010 -0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.463 -0.132 -1.790 1.00 0.00 H new ATOM 713 N CYS A 51 -8.342 4.641 6.179 1.00 0.00 N ATOM 714 CA CYS A 51 -9.604 4.578 6.904 1.00 0.00 C ATOM 715 C CYS A 51 -10.684 5.389 6.192 1.00 0.00 C ATOM 716 O CYS A 51 -11.292 6.284 6.779 1.00 0.00 O ATOM 717 CB CYS A 51 -9.422 5.086 8.335 1.00 0.00 C ATOM 718 SG CYS A 51 -8.692 3.865 9.473 1.00 0.00 S ATOM 0 H CYS A 51 -7.713 5.383 6.486 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.923 3.536 6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.788 5.973 8.316 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -10.392 5.395 8.725 1.00 0.00 H new