USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 23 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= -3.01! USER MOD Single : A 35 ASN : amide:sc= -4.34! C(o=-4.3!,f=-4.9!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.790 0.704 1.017 1.00 0.00 N ATOM 254 CA LEU A 19 4.452 0.175 2.329 1.00 0.00 C ATOM 255 C LEU A 19 3.240 -0.748 2.264 1.00 0.00 C ATOM 256 O LEU A 19 3.261 -1.851 2.814 1.00 0.00 O ATOM 257 CB LEU A 19 4.181 1.331 3.298 1.00 0.00 C ATOM 258 CG LEU A 19 5.342 2.313 3.475 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.872 3.575 4.179 1.00 0.00 C ATOM 260 CD2 LEU A 19 6.475 1.662 4.252 1.00 0.00 C ATOM 0 HA LEU A 19 5.298 -0.412 2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.309 1.883 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.924 0.916 4.273 1.00 0.00 H new ATOM 0 HG LEU A 19 5.713 2.588 2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.711 4.261 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.092 4.053 3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.475 3.317 5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.292 2.374 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.115 1.359 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.832 0.786 3.710 1.00 0.00 H new ATOM 272 N CYS A 20 2.186 -0.298 1.599 1.00 0.00 N ATOM 273 CA CYS A 20 0.965 -1.085 1.475 1.00 0.00 C ATOM 274 C CYS A 20 1.212 -2.372 0.692 1.00 0.00 C ATOM 275 O CYS A 20 0.828 -3.454 1.132 1.00 0.00 O ATOM 276 CB CYS A 20 -0.136 -0.261 0.803 1.00 0.00 C ATOM 277 SG CYS A 20 -1.660 -1.193 0.448 1.00 0.00 S ATOM 0 H CYS A 20 2.151 0.610 1.136 1.00 0.00 H new ATOM 0 HA CYS A 20 0.641 -1.357 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.383 0.585 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.251 0.148 -0.130 1.00 0.00 H new ATOM 282 N ALA A 21 1.867 -2.258 -0.462 1.00 0.00 N ATOM 283 CA ALA A 21 2.158 -3.426 -1.284 1.00 0.00 C ATOM 284 C ALA A 21 3.139 -4.346 -0.581 1.00 0.00 C ATOM 285 O ALA A 21 3.023 -5.567 -0.668 1.00 0.00 O ATOM 286 CB ALA A 21 2.686 -3.020 -2.650 1.00 0.00 C ATOM 0 H ALA A 21 2.203 -1.374 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 21 1.225 -3.969 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.894 -3.913 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.940 -2.412 -3.162 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.603 -2.444 -2.529 1.00 0.00 H new ATOM 292 N ALA A 22 4.095 -3.755 0.130 1.00 0.00 N ATOM 293 CA ALA A 22 5.087 -4.525 0.866 1.00 0.00 C ATOM 294 C ALA A 22 4.405 -5.429 1.885 1.00 0.00 C ATOM 295 O ALA A 22 4.772 -6.597 2.038 1.00 0.00 O ATOM 296 CB ALA A 22 6.078 -3.597 1.550 1.00 0.00 C ATOM 0 H ALA A 22 4.202 -2.744 0.211 1.00 0.00 H new ATOM 0 HA ALA A 22 5.635 -5.152 0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.813 -4.188 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.585 -2.990 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.547 -2.946 2.245 1.00 0.00 H new ATOM 302 N HIS A 23 3.393 -4.892 2.561 1.00 0.00 N ATOM 303 CA HIS A 23 2.645 -5.662 3.544 1.00 0.00 C ATOM 304 C HIS A 23 1.894 -6.789 2.848 1.00 0.00 C ATOM 305 O HIS A 23 1.804 -7.900 3.364 1.00 0.00 O ATOM 306 CB HIS A 23 1.667 -4.771 4.310 1.00 0.00 C ATOM 307 CG HIS A 23 0.991 -5.470 5.452 1.00 0.00 C ATOM 308 ND1 HIS A 23 1.680 -6.006 6.516 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.316 -5.724 5.687 1.00 0.00 C ATOM 310 CE1 HIS A 23 0.828 -6.558 7.355 1.00 0.00 C ATOM 311 NE2 HIS A 23 -0.391 -6.403 6.878 1.00 0.00 N ATOM 0 H HIS A 23 3.075 -3.930 2.445 1.00 0.00 H new ATOM 0 HA HIS A 23 3.348 -6.084 4.261 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.202 -3.902 4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.908 -4.401 3.620 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.146 -5.445 5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.085 -7.054 8.279 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.249 -6.733 7.321 1.00 0.00 H new ATOM 320 N CYS A 24 1.376 -6.496 1.661 1.00 0.00 N ATOM 321 CA CYS A 24 0.654 -7.485 0.873 1.00 0.00 C ATOM 322 C CYS A 24 1.570 -8.662 0.552 1.00 0.00 C ATOM 323 O CYS A 24 1.177 -9.823 0.669 1.00 0.00 O ATOM 324 CB CYS A 24 0.144 -6.856 -0.425 1.00 0.00 C ATOM 325 SG CYS A 24 -0.980 -5.444 -0.181 1.00 0.00 S ATOM 0 H CYS A 24 1.444 -5.577 1.223 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.198 -7.841 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.999 -6.527 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.372 -7.620 -1.007 1.00 0.00 H new ATOM 330 N ILE A 25 2.799 -8.346 0.159 1.00 0.00 N ATOM 331 CA ILE A 25 3.799 -9.355 -0.176 1.00 0.00 C ATOM 332 C ILE A 25 4.039 -10.298 1.002 1.00 0.00 C ATOM 333 O ILE A 25 4.289 -11.493 0.819 1.00 0.00 O ATOM 334 CB ILE A 25 5.130 -8.693 -0.600 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.908 -7.814 -1.833 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.193 -9.747 -0.882 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.117 -6.994 -2.225 1.00 0.00 C ATOM 0 H ILE A 25 3.130 -7.386 0.064 1.00 0.00 H new ATOM 0 HA ILE A 25 3.414 -9.935 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 25 5.483 -8.068 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.623 -8.448 -2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.071 -7.142 -1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.121 -9.258 -1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.366 -10.339 0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.854 -10.400 -1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.882 -6.398 -3.107 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.391 -6.333 -1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.951 -7.659 -2.449 1.00 0.00 H new ATOM 349 N ALA A 26 3.939 -9.756 2.210 1.00 0.00 N ATOM 350 CA ALA A 26 4.125 -10.537 3.427 1.00 0.00 C ATOM 351 C ALA A 26 3.107 -11.666 3.518 1.00 0.00 C ATOM 352 O ALA A 26 3.369 -12.706 4.124 1.00 0.00 O ATOM 353 CB ALA A 26 4.029 -9.639 4.653 1.00 0.00 C ATOM 0 H ALA A 26 3.729 -8.771 2.373 1.00 0.00 H new ATOM 0 HA ALA A 26 5.120 -10.982 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.170 -10.237 5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.801 -8.871 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.047 -9.166 4.681 1.00 0.00 H new ATOM 359 N ARG A 27 1.940 -11.457 2.922 1.00 0.00 N ATOM 360 CA ARG A 27 0.886 -12.456 2.951 1.00 0.00 C ATOM 361 C ARG A 27 0.639 -13.073 1.576 1.00 0.00 C ATOM 362 O ARG A 27 -0.501 -13.363 1.207 1.00 0.00 O ATOM 363 CB ARG A 27 -0.387 -11.841 3.514 1.00 0.00 C ATOM 364 CG ARG A 27 -0.262 -11.506 4.987 1.00 0.00 C ATOM 365 CD ARG A 27 -1.483 -10.777 5.504 1.00 0.00 C ATOM 366 NE ARG A 27 -1.483 -10.693 6.966 1.00 0.00 N ATOM 367 CZ ARG A 27 -1.550 -11.753 7.776 1.00 0.00 C ATOM 368 NH1 ARG A 27 -1.817 -12.959 7.285 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.400 -11.600 9.083 1.00 0.00 N ATOM 0 H ARG A 27 1.702 -10.605 2.414 1.00 0.00 H new ATOM 0 HA ARG A 27 1.208 -13.269 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.627 -10.935 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.217 -12.533 3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.118 -12.424 5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.623 -10.890 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.514 -9.773 5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.384 -11.291 5.169 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.428 -9.768 7.392 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.972 -13.079 6.284 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.867 -13.764 7.909 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.233 -10.672 9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.451 -12.410 9.701 1.00 0.00 H new ATOM 383 N ARG A 28 1.726 -13.299 0.844 1.00 0.00 N ATOM 384 CA ARG A 28 1.692 -13.923 -0.483 1.00 0.00 C ATOM 385 C ARG A 28 0.874 -13.134 -1.512 1.00 0.00 C ATOM 386 O ARG A 28 0.376 -13.709 -2.480 1.00 0.00 O ATOM 387 CB ARG A 28 1.149 -15.354 -0.389 1.00 0.00 C ATOM 388 CG ARG A 28 1.966 -16.267 0.513 1.00 0.00 C ATOM 389 CD ARG A 28 1.420 -17.688 0.506 1.00 0.00 C ATOM 390 NE ARG A 28 1.484 -18.294 -0.826 1.00 0.00 N ATOM 391 CZ ARG A 28 2.620 -18.645 -1.433 1.00 0.00 C ATOM 392 NH1 ARG A 28 3.773 -18.613 -0.771 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.599 -19.074 -2.687 1.00 0.00 N ATOM 0 H ARG A 28 2.666 -13.053 1.155 1.00 0.00 H new ATOM 0 HA ARG A 28 2.724 -13.931 -0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.124 -15.319 -0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.114 -15.785 -1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.005 -16.273 0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.958 -15.877 1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.987 -18.298 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.386 -17.681 0.852 1.00 0.00 H new ATOM 0 HE ARG A 28 0.607 -18.458 -1.320 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.792 -18.319 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.638 -18.882 -1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.714 -19.136 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.468 -19.342 -3.149 1.00 0.00 H new ATOM 407 N TYR A 29 0.766 -11.827 -1.338 1.00 0.00 N ATOM 408 CA TYR A 29 0.042 -11.001 -2.298 1.00 0.00 C ATOM 409 C TYR A 29 1.041 -10.244 -3.157 1.00 0.00 C ATOM 410 O TYR A 29 2.177 -10.020 -2.737 1.00 0.00 O ATOM 411 CB TYR A 29 -0.906 -10.011 -1.616 1.00 0.00 C ATOM 412 CG TYR A 29 -2.023 -10.655 -0.827 1.00 0.00 C ATOM 413 CD1 TYR A 29 -3.087 -11.273 -1.469 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.016 -10.637 0.561 1.00 0.00 C ATOM 415 CE1 TYR A 29 -4.112 -11.857 -0.750 1.00 0.00 C ATOM 416 CE2 TYR A 29 -3.037 -11.216 1.287 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.083 -11.825 0.628 1.00 0.00 C ATOM 418 OH TYR A 29 -5.104 -12.403 1.350 1.00 0.00 O ATOM 0 H TYR A 29 1.165 -11.317 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.569 -11.662 -2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.327 -9.374 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.342 -9.363 -2.376 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.114 -11.298 -2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.198 -10.162 1.082 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.932 -12.336 -1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.016 -11.192 2.367 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.930 -12.294 2.308 1.00 0.00 H new ATOM 428 N ARG A 30 0.631 -9.851 -4.350 1.00 0.00 N ATOM 429 CA ARG A 30 1.514 -9.114 -5.243 1.00 0.00 C ATOM 430 C ARG A 30 1.719 -7.696 -4.725 1.00 0.00 C ATOM 431 O ARG A 30 2.851 -7.238 -4.579 1.00 0.00 O ATOM 432 CB ARG A 30 0.964 -9.090 -6.675 1.00 0.00 C ATOM 433 CG ARG A 30 1.161 -10.396 -7.436 1.00 0.00 C ATOM 434 CD ARG A 30 0.323 -11.526 -6.856 1.00 0.00 C ATOM 435 NE ARG A 30 0.612 -12.819 -7.480 1.00 0.00 N ATOM 436 CZ ARG A 30 1.747 -13.505 -7.312 1.00 0.00 C ATOM 437 NH1 ARG A 30 2.700 -13.054 -6.503 1.00 0.00 N ATOM 438 NH2 ARG A 30 1.923 -14.658 -7.945 1.00 0.00 N ATOM 0 H ARG A 30 -0.302 -10.027 -4.723 1.00 0.00 H new ATOM 0 HA ARG A 30 2.477 -9.624 -5.266 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.101 -8.858 -6.641 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.448 -8.284 -7.226 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.896 -10.249 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.214 -10.675 -7.410 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.506 -11.595 -5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.734 -11.293 -6.985 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.102 -13.224 -8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.570 -12.175 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.562 -13.587 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.193 -15.020 -8.559 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.788 -15.183 -7.818 1.00 0.00 H new ATOM 452 N GLY A 31 0.623 -7.013 -4.432 1.00 0.00 N ATOM 453 CA GLY A 31 0.716 -5.662 -3.920 1.00 0.00 C ATOM 454 C GLY A 31 -0.526 -4.846 -4.203 1.00 0.00 C ATOM 455 O GLY A 31 -1.077 -4.914 -5.301 1.00 0.00 O ATOM 0 H GLY A 31 -0.327 -7.369 -4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.886 -5.696 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.580 -5.168 -4.364 1.00 0.00 H new ATOM 459 N GLY A 32 -0.967 -4.076 -3.212 1.00 0.00 N ATOM 460 CA GLY A 32 -2.146 -3.249 -3.379 1.00 0.00 C ATOM 461 C GLY A 32 -1.904 -2.102 -4.342 1.00 0.00 C ATOM 462 O GLY A 32 -2.229 -2.206 -5.523 1.00 0.00 O ATOM 0 H GLY A 32 -0.526 -4.011 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.970 -3.862 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.450 -2.851 -2.411 1.00 0.00 H new ATOM 466 N TYR A 33 -1.323 -1.013 -3.829 1.00 0.00 N ATOM 467 CA TYR A 33 -1.016 0.171 -4.634 1.00 0.00 C ATOM 468 C TYR A 33 -2.269 0.657 -5.377 1.00 0.00 C ATOM 469 O TYR A 33 -2.227 0.968 -6.566 1.00 0.00 O ATOM 470 CB TYR A 33 0.141 -0.157 -5.594 1.00 0.00 C ATOM 471 CG TYR A 33 0.645 0.999 -6.436 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.891 2.245 -5.876 1.00 0.00 C ATOM 473 CD2 TYR A 33 0.896 0.831 -7.791 1.00 0.00 C ATOM 474 CE1 TYR A 33 1.365 3.290 -6.642 1.00 0.00 C ATOM 475 CE2 TYR A 33 1.373 1.870 -8.563 1.00 0.00 C ATOM 476 CZ TYR A 33 1.605 3.097 -7.986 1.00 0.00 C ATOM 477 OH TYR A 33 2.080 4.135 -8.753 1.00 0.00 O ATOM 0 H TYR A 33 -1.054 -0.928 -2.849 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.699 0.989 -3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.974 -0.547 -5.009 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.181 -0.956 -6.262 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.708 2.399 -4.823 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.715 -0.130 -8.249 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.547 4.254 -6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.563 1.721 -9.616 1.00 0.00 H new ATOM 0 HH TYR A 33 2.196 3.832 -9.678 1.00 0.00 H new ATOM 487 N CYS A 34 -3.379 0.707 -4.634 1.00 0.00 N ATOM 488 CA CYS A 34 -4.683 1.136 -5.150 1.00 0.00 C ATOM 489 C CYS A 34 -5.189 0.166 -6.220 1.00 0.00 C ATOM 490 O CYS A 34 -4.572 -0.011 -7.270 1.00 0.00 O ATOM 491 CB CYS A 34 -4.622 2.566 -5.700 1.00 0.00 C ATOM 492 SG CYS A 34 -6.257 3.350 -5.899 1.00 0.00 S ATOM 0 H CYS A 34 -3.398 0.448 -3.648 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.388 1.129 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.016 3.177 -5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.116 2.553 -6.665 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.107 4.554 -6.366 1.00 0.00 H new ATOM 497 N ASN A 35 -6.306 -0.483 -5.934 1.00 0.00 N ATOM 498 CA ASN A 35 -6.883 -1.455 -6.857 1.00 0.00 C ATOM 499 C ASN A 35 -7.681 -0.784 -7.972 1.00 0.00 C ATOM 500 O ASN A 35 -7.432 0.371 -8.324 1.00 0.00 O ATOM 501 CB ASN A 35 -7.774 -2.437 -6.094 1.00 0.00 C ATOM 502 CG ASN A 35 -6.992 -3.439 -5.263 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.567 -4.361 -4.691 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.679 -3.265 -5.180 1.00 0.00 N ATOM 0 H ASN A 35 -6.834 -0.356 -5.070 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.058 -1.994 -7.323 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.443 -1.877 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.400 -2.976 -6.805 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.113 -3.909 -4.627 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.236 -2.487 -5.669 1.00 0.00 H new ATOM 511 N GLY A 36 -8.640 -1.522 -8.527 1.00 0.00 N ATOM 512 CA GLY A 36 -9.464 -1.007 -9.599 1.00 0.00 C ATOM 513 C GLY A 36 -10.297 0.183 -9.175 1.00 0.00 C ATOM 514 O GLY A 36 -10.399 1.164 -9.913 1.00 0.00 O ATOM 0 H GLY A 36 -8.860 -2.478 -8.247 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.827 -0.720 -10.436 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.123 -1.798 -9.957 1.00 0.00 H new ATOM 518 N LYS A 37 -10.889 0.108 -7.988 1.00 0.00 N ATOM 519 CA LYS A 37 -11.703 1.206 -7.487 1.00 0.00 C ATOM 520 C LYS A 37 -10.814 2.331 -6.979 1.00 0.00 C ATOM 521 O LYS A 37 -10.532 3.284 -7.705 1.00 0.00 O ATOM 522 CB LYS A 37 -12.657 0.752 -6.374 1.00 0.00 C ATOM 523 CG LYS A 37 -13.907 0.032 -6.862 1.00 0.00 C ATOM 524 CD LYS A 37 -13.612 -1.392 -7.298 1.00 0.00 C ATOM 525 CE LYS A 37 -14.889 -2.162 -7.584 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.613 -3.574 -7.963 1.00 0.00 N ATOM 0 H LYS A 37 -10.821 -0.694 -7.361 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.309 1.567 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.115 0.092 -5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.959 1.625 -5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.652 0.020 -6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.340 0.584 -7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.987 -1.378 -8.191 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.045 -1.902 -6.519 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.530 -2.141 -6.703 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.437 -1.671 -8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.511 -4.065 -8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.022 -3.595 -8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.113 -4.051 -7.186 1.00 0.00 H new ATOM 540 N ARG A 38 -10.368 2.211 -5.729 1.00 0.00 N ATOM 541 CA ARG A 38 -9.502 3.223 -5.114 1.00 0.00 C ATOM 542 C ARG A 38 -8.990 2.796 -3.737 1.00 0.00 C ATOM 543 O ARG A 38 -8.463 3.614 -2.987 1.00 0.00 O ATOM 544 CB ARG A 38 -10.229 4.578 -4.998 1.00 0.00 C ATOM 545 CG ARG A 38 -11.741 4.481 -4.812 1.00 0.00 C ATOM 546 CD ARG A 38 -12.130 3.897 -3.466 1.00 0.00 C ATOM 547 NE ARG A 38 -13.559 3.584 -3.404 1.00 0.00 N ATOM 548 CZ ARG A 38 -14.192 3.202 -2.296 1.00 0.00 C ATOM 549 NH1 ARG A 38 -13.542 3.168 -1.140 1.00 0.00 N ATOM 550 NH2 ARG A 38 -15.479 2.883 -2.338 1.00 0.00 N ATOM 0 H ARG A 38 -10.591 1.424 -5.120 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.640 3.330 -5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.808 5.129 -4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.024 5.162 -5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.180 5.474 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.162 3.864 -5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.551 2.992 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.878 4.604 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.104 3.663 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.558 3.434 -1.100 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.026 2.876 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.987 2.930 -3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.960 2.591 -1.487 1.00 0.00 H new ATOM 564 N VAL A 39 -9.128 1.521 -3.410 1.00 0.00 N ATOM 565 CA VAL A 39 -8.662 1.015 -2.127 1.00 0.00 C ATOM 566 C VAL A 39 -7.395 0.191 -2.323 1.00 0.00 C ATOM 567 O VAL A 39 -7.266 -0.522 -3.320 1.00 0.00 O ATOM 568 CB VAL A 39 -9.738 0.152 -1.432 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.327 -0.182 -0.008 1.00 0.00 C ATOM 570 CG2 VAL A 39 -11.087 0.854 -1.448 1.00 0.00 C ATOM 0 H VAL A 39 -9.557 0.819 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.451 1.873 -1.488 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.831 -0.781 -1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.101 -0.790 0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.388 -0.735 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.197 0.740 0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.829 0.227 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.008 1.806 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -11.392 1.032 -2.479 1.00 0.00 H new ATOM 580 N CYS A 40 -6.459 0.292 -1.390 1.00 0.00 N ATOM 581 CA CYS A 40 -5.208 -0.447 -1.488 1.00 0.00 C ATOM 582 C CYS A 40 -5.380 -1.885 -0.998 1.00 0.00 C ATOM 583 O CYS A 40 -4.608 -2.368 -0.170 1.00 0.00 O ATOM 584 CB CYS A 40 -4.100 0.252 -0.693 1.00 0.00 C ATOM 585 SG CYS A 40 -2.421 -0.264 -1.188 1.00 0.00 S ATOM 0 H CYS A 40 -6.541 0.877 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.920 -0.474 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.194 1.330 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.238 0.045 0.368 1.00 0.00 H new ATOM 590 N VAL A 41 -6.388 -2.571 -1.520 1.00 0.00 N ATOM 591 CA VAL A 41 -6.644 -3.952 -1.142 1.00 0.00 C ATOM 592 C VAL A 41 -5.512 -4.844 -1.638 1.00 0.00 C ATOM 593 O VAL A 41 -5.073 -4.730 -2.785 1.00 0.00 O ATOM 594 CB VAL A 41 -7.991 -4.459 -1.710 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.265 -5.892 -1.277 1.00 0.00 C ATOM 596 CG2 VAL A 41 -9.129 -3.548 -1.281 1.00 0.00 C ATOM 0 H VAL A 41 -7.041 -2.193 -2.206 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.699 -3.994 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.923 -4.442 -2.798 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.218 -6.221 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.468 -6.541 -1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.306 -5.942 -0.189 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.068 -3.921 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.190 -3.529 -0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.947 -2.539 -1.652 1.00 0.00 H new ATOM 606 N CYS A 42 -5.030 -5.718 -0.771 1.00 0.00 N ATOM 607 CA CYS A 42 -3.946 -6.614 -1.126 1.00 0.00 C ATOM 608 C CYS A 42 -4.418 -7.670 -2.113 1.00 0.00 C ATOM 609 O CYS A 42 -5.460 -8.301 -1.920 1.00 0.00 O ATOM 610 CB CYS A 42 -3.358 -7.273 0.120 1.00 0.00 C ATOM 611 SG CYS A 42 -2.351 -6.149 1.137 1.00 0.00 S ATOM 0 H CYS A 42 -5.373 -5.825 0.184 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.164 -6.024 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.171 -7.669 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.745 -8.121 -0.184 1.00 0.00 H new ATOM 616 N ARG A 43 -3.640 -7.851 -3.167 1.00 0.00 N ATOM 617 CA ARG A 43 -3.936 -8.818 -4.207 1.00 0.00 C ATOM 618 C ARG A 43 -2.656 -9.149 -4.950 1.00 0.00 C ATOM 619 O ARG A 43 -2.632 -10.144 -5.701 1.00 0.00 O ATOM 620 CB ARG A 43 -5.014 -8.292 -5.177 1.00 0.00 C ATOM 621 CG ARG A 43 -4.951 -6.792 -5.472 1.00 0.00 C ATOM 622 CD ARG A 43 -3.663 -6.387 -6.173 1.00 0.00 C ATOM 623 NE ARG A 43 -3.523 -7.005 -7.489 1.00 0.00 N ATOM 624 CZ ARG A 43 -2.391 -6.997 -8.194 1.00 0.00 C ATOM 625 NH1 ARG A 43 -1.301 -6.420 -7.702 1.00 0.00 N ATOM 626 NH2 ARG A 43 -2.352 -7.566 -9.392 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.671 -8.405 -4.758 1.00 0.00 O ATOM 0 H ARG A 43 -2.779 -7.327 -3.325 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.336 -9.722 -3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.928 -8.835 -6.118 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.996 -8.524 -4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.802 -6.512 -6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.042 -6.238 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.637 -5.303 -6.280 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.812 -6.666 -5.552 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.337 -7.469 -7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.328 -5.981 -6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.437 -6.416 -8.244 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.188 -8.009 -9.773 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.486 -7.560 -9.931 1.00 0.00 H new