USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 21 CYS SG : rot 170:sc= 1.77 USER MOD Set 1.2: A 24 CYS SG : rot 87:sc= 1.52 USER MOD Set 1.3: A 36 HIS : no HE2:sc= -1.81 K(o=2.8,f=-9.7!) USER MOD Set 1.4: A 40 CYS SG : rot 92:sc= 1.36 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.18) USER MOD Single : A 39 LYS NZ :NH3+ -157:sc= 0 (180deg=-3.88e-05) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.631 1.833 20.972 1.00 0.00 N ATOM 244 CA LEU A 18 25.678 2.665 20.230 1.00 0.00 C ATOM 245 C LEU A 18 24.344 1.929 19.968 1.00 0.00 C ATOM 246 O LEU A 18 24.263 0.696 20.010 1.00 0.00 O ATOM 247 CB LEU A 18 26.296 3.116 18.889 1.00 0.00 C ATOM 248 CG LEU A 18 27.609 3.920 18.966 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.061 4.301 17.558 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.464 5.211 19.770 1.00 0.00 C ATOM 0 HA LEU A 18 25.461 3.537 20.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.476 2.229 18.282 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.558 3.720 18.361 1.00 0.00 H new ATOM 0 HG LEU A 18 28.337 3.279 19.464 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.989 4.869 17.615 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.224 3.397 16.971 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.292 4.909 17.081 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.419 5.736 19.791 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.711 5.847 19.305 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.159 4.973 20.789 1.00 0.00 H new ATOM 262 N ARG A 19 23.310 2.689 19.600 1.00 0.00 N ATOM 263 CA ARG A 19 22.021 2.186 19.093 1.00 0.00 C ATOM 264 C ARG A 19 21.679 2.872 17.768 1.00 0.00 C ATOM 265 O ARG A 19 21.987 4.051 17.582 1.00 0.00 O ATOM 266 CB ARG A 19 20.941 2.405 20.172 1.00 0.00 C ATOM 267 CG ARG A 19 19.513 1.999 19.760 1.00 0.00 C ATOM 268 CD ARG A 19 19.331 0.487 19.548 1.00 0.00 C ATOM 269 NE ARG A 19 18.180 0.204 18.669 1.00 0.00 N ATOM 270 CZ ARG A 19 16.899 0.164 18.987 1.00 0.00 C ATOM 271 NH1 ARG A 19 16.465 0.395 20.195 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 16.016 -0.107 18.069 1.00 0.00 N ATOM 0 H ARG A 19 23.343 3.707 19.647 1.00 0.00 H new ATOM 0 HA ARG A 19 22.077 1.117 18.889 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.220 1.841 21.062 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.936 3.459 20.450 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.815 2.335 20.527 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.249 2.519 18.839 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.237 0.067 19.111 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.185 -0.003 20.511 1.00 0.00 H new ATOM 0 HE ARG A 19 18.402 0.015 17.692 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.125 0.618 20.940 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.466 0.353 20.395 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.315 -0.287 17.111 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.025 -0.139 18.308 1.00 0.00 H new ATOM 286 N ARG A 20 21.035 2.122 16.865 1.00 0.00 N ATOM 287 CA ARG A 20 20.608 2.548 15.518 1.00 0.00 C ATOM 288 C ARG A 20 19.103 2.312 15.334 1.00 0.00 C ATOM 289 O ARG A 20 18.531 1.444 16.001 1.00 0.00 O ATOM 290 CB ARG A 20 21.409 1.802 14.424 1.00 0.00 C ATOM 291 CG ARG A 20 22.927 1.685 14.674 1.00 0.00 C ATOM 292 CD ARG A 20 23.371 0.282 15.124 1.00 0.00 C ATOM 293 NE ARG A 20 23.555 -0.637 13.979 1.00 0.00 N ATOM 294 CZ ARG A 20 24.624 -0.736 13.204 1.00 0.00 C ATOM 295 NH1 ARG A 20 25.665 0.034 13.350 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 24.669 -1.617 12.248 1.00 0.00 N ATOM 0 H ARG A 20 20.783 1.153 17.060 1.00 0.00 H new ATOM 0 HA ARG A 20 20.809 3.615 15.419 1.00 0.00 H new ATOM 0 HB2 ARG A 20 20.998 0.798 14.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.253 2.312 13.473 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.459 1.949 13.760 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.219 2.410 15.434 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.305 0.359 15.680 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.627 -0.132 15.805 1.00 0.00 H new ATOM 0 HE ARG A 20 22.776 -1.260 13.764 1.00 0.00 H new ATOM 0 HH11 ARG A 20 25.675 0.744 14.082 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.470 -0.074 12.732 1.00 0.00 H new ATOM 0 HH21 ARG A 20 23.876 -2.239 12.090 1.00 0.00 H new ATOM 0 HH22 ARG A 20 25.497 -1.686 11.656 1.00 0.00 H new ATOM 310 N CYS A 21 18.484 3.049 14.411 1.00 0.00 N ATOM 311 CA CYS A 21 17.042 3.034 14.149 1.00 0.00 C ATOM 312 C CYS A 21 16.773 2.851 12.645 1.00 0.00 C ATOM 313 O CYS A 21 17.094 3.719 11.827 1.00 0.00 O ATOM 314 CB CYS A 21 16.448 4.332 14.718 1.00 0.00 C ATOM 315 SG CYS A 21 14.633 4.340 14.579 1.00 0.00 S ATOM 0 H CYS A 21 18.989 3.695 13.804 1.00 0.00 H new ATOM 0 HA CYS A 21 16.558 2.190 14.640 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.736 4.439 15.764 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.860 5.188 14.184 1.00 0.00 H new ATOM 0 HG CYS A 21 14.150 5.338 15.258 1.00 0.00 H new ATOM 320 N SER A 22 16.182 1.707 12.285 1.00 0.00 N ATOM 321 CA SER A 22 15.878 1.287 10.903 1.00 0.00 C ATOM 322 C SER A 22 14.870 2.184 10.158 1.00 0.00 C ATOM 323 O SER A 22 14.630 1.977 8.967 1.00 0.00 O ATOM 324 CB SER A 22 15.362 -0.160 10.899 1.00 0.00 C ATOM 325 OG SER A 22 16.292 -1.027 11.535 1.00 0.00 O ATOM 0 H SER A 22 15.888 1.015 12.974 1.00 0.00 H new ATOM 0 HA SER A 22 16.820 1.378 10.362 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.401 -0.210 11.412 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.194 -0.488 9.873 1.00 0.00 H new ATOM 0 HG SER A 22 15.945 -1.943 11.524 1.00 0.00 H new ATOM 331 N GLN A 23 14.294 3.185 10.835 1.00 0.00 N ATOM 332 CA GLN A 23 13.346 4.160 10.279 1.00 0.00 C ATOM 333 C GLN A 23 13.937 5.589 10.195 1.00 0.00 C ATOM 334 O GLN A 23 13.310 6.474 9.602 1.00 0.00 O ATOM 335 CB GLN A 23 12.055 4.097 11.122 1.00 0.00 C ATOM 336 CG GLN A 23 10.808 4.599 10.377 1.00 0.00 C ATOM 337 CD GLN A 23 9.556 4.521 11.249 1.00 0.00 C ATOM 338 OE1 GLN A 23 8.986 3.461 11.482 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.059 5.634 11.748 1.00 0.00 N ATOM 0 H GLN A 23 14.483 3.345 11.825 1.00 0.00 H new ATOM 0 HA GLN A 23 13.120 3.901 9.245 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.888 3.068 11.439 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.192 4.691 12.026 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.965 5.629 10.058 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.660 4.005 9.475 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.520 6.525 11.565 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.213 5.605 12.318 1.00 0.00 H new ATOM 348 N CYS A 24 15.153 5.808 10.722 1.00 0.00 N ATOM 349 CA CYS A 24 15.762 7.133 10.901 1.00 0.00 C ATOM 350 C CYS A 24 17.218 7.228 10.378 1.00 0.00 C ATOM 351 O CYS A 24 17.618 8.268 9.850 1.00 0.00 O ATOM 352 CB CYS A 24 15.748 7.480 12.400 1.00 0.00 C ATOM 353 SG CYS A 24 14.142 7.233 13.230 1.00 0.00 S ATOM 0 H CYS A 24 15.753 5.048 11.043 1.00 0.00 H new ATOM 0 HA CYS A 24 15.173 7.836 10.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.499 6.873 12.906 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.046 8.522 12.520 1.00 0.00 H new ATOM 0 HG CYS A 24 14.052 6.004 13.645 1.00 0.00 H new ATOM 358 N GLY A 25 18.021 6.166 10.533 1.00 0.00 N ATOM 359 CA GLY A 25 19.408 6.065 10.047 1.00 0.00 C ATOM 360 C GLY A 25 20.499 6.694 10.939 1.00 0.00 C ATOM 361 O GLY A 25 21.686 6.483 10.684 1.00 0.00 O ATOM 0 H GLY A 25 17.713 5.323 11.017 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.645 5.010 9.911 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.460 6.533 9.064 1.00 0.00 H new ATOM 365 N ILE A 26 20.126 7.451 11.978 1.00 0.00 N ATOM 366 CA ILE A 26 21.039 8.062 12.968 1.00 0.00 C ATOM 367 C ILE A 26 21.569 7.031 13.993 1.00 0.00 C ATOM 368 O ILE A 26 20.971 5.968 14.188 1.00 0.00 O ATOM 369 CB ILE A 26 20.320 9.267 13.632 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.269 10.146 14.481 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.096 8.818 14.447 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.662 11.486 14.919 1.00 0.00 C ATOM 0 H ILE A 26 19.147 7.666 12.164 1.00 0.00 H new ATOM 0 HA ILE A 26 21.931 8.428 12.460 1.00 0.00 H new ATOM 0 HB ILE A 26 19.968 9.895 12.814 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.567 9.587 15.368 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.176 10.341 13.908 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.619 9.689 14.897 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.387 8.314 13.790 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.414 8.132 15.233 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.392 12.040 15.509 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.390 12.068 14.038 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.772 11.303 15.521 1.00 0.00 H new ATOM 384 N LEU A 27 22.676 7.360 14.673 1.00 0.00 N ATOM 385 CA LEU A 27 23.285 6.574 15.754 1.00 0.00 C ATOM 386 C LEU A 27 23.484 7.434 17.014 1.00 0.00 C ATOM 387 O LEU A 27 24.019 8.542 16.924 1.00 0.00 O ATOM 388 CB LEU A 27 24.647 5.996 15.316 1.00 0.00 C ATOM 389 CG LEU A 27 24.579 4.882 14.258 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.610 5.397 12.817 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.771 3.935 14.431 1.00 0.00 C ATOM 0 H LEU A 27 23.193 8.217 14.476 1.00 0.00 H new ATOM 0 HA LEU A 27 22.604 5.754 15.983 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.259 6.809 14.925 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.158 5.607 16.197 1.00 0.00 H new ATOM 0 HG LEU A 27 23.625 4.380 14.417 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.559 4.554 12.128 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.759 6.056 12.648 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.535 5.948 12.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.721 3.146 13.680 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.700 4.493 14.310 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.742 3.491 15.426 1.00 0.00 H new ATOM 403 N LEU A 28 23.096 6.907 18.181 1.00 0.00 N ATOM 404 CA LEU A 28 23.190 7.572 19.495 1.00 0.00 C ATOM 405 C LEU A 28 23.895 6.656 20.522 1.00 0.00 C ATOM 406 O LEU A 28 23.764 5.434 20.416 1.00 0.00 O ATOM 407 CB LEU A 28 21.783 7.929 20.035 1.00 0.00 C ATOM 408 CG LEU A 28 20.910 8.967 19.303 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.668 10.236 18.916 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.198 8.410 18.071 1.00 0.00 C ATOM 0 H LEU A 28 22.693 5.972 18.243 1.00 0.00 H new ATOM 0 HA LEU A 28 23.770 8.485 19.357 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.211 7.002 20.083 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.910 8.279 21.060 1.00 0.00 H new ATOM 0 HG LEU A 28 20.154 9.230 20.043 1.00 0.00 H new ATOM 0 HD11 LEU A 28 20.992 10.922 18.405 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.059 10.714 19.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.494 9.979 18.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.603 9.197 17.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.937 8.046 17.357 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.546 7.589 18.368 1.00 0.00 H new ATOM 422 N PRO A 29 24.608 7.207 21.531 1.00 0.00 N ATOM 423 CA PRO A 29 25.305 6.414 22.547 1.00 0.00 C ATOM 424 C PRO A 29 24.359 5.707 23.535 1.00 0.00 C ATOM 425 O PRO A 29 24.262 4.481 23.513 1.00 0.00 O ATOM 426 CB PRO A 29 26.281 7.384 23.231 1.00 0.00 C ATOM 427 CG PRO A 29 25.658 8.763 23.011 1.00 0.00 C ATOM 428 CD PRO A 29 24.954 8.617 21.663 1.00 0.00 C ATOM 0 HA PRO A 29 25.836 5.581 22.087 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.387 7.160 24.292 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.277 7.322 22.792 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.957 9.020 23.805 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.414 9.547 22.987 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.062 9.242 21.621 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.605 8.935 20.848 1.00 0.00 H new ATOM 436 N LEU A 30 23.663 6.464 24.393 1.00 0.00 N ATOM 437 CA LEU A 30 22.768 5.958 25.450 1.00 0.00 C ATOM 438 C LEU A 30 21.900 7.084 26.058 1.00 0.00 C ATOM 439 O LEU A 30 20.677 6.976 25.972 1.00 0.00 O ATOM 440 CB LEU A 30 23.601 5.190 26.509 1.00 0.00 C ATOM 441 CG LEU A 30 22.881 4.842 27.828 1.00 0.00 C ATOM 442 CD1 LEU A 30 21.653 3.954 27.617 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.849 4.105 28.755 1.00 0.00 C ATOM 0 H LEU A 30 23.707 7.483 24.372 1.00 0.00 H new ATOM 0 HA LEU A 30 22.058 5.256 25.012 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.955 4.263 26.058 1.00 0.00 H new ATOM 0 HB3 LEU A 30 24.482 5.785 26.748 1.00 0.00 H new ATOM 0 HG LEU A 30 22.547 5.784 28.264 1.00 0.00 H new ATOM 0 HD11 LEU A 30 21.187 3.742 28.580 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.939 4.468 26.974 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.957 3.019 27.147 1.00 0.00 H new ATOM 0 HD21 LEU A 30 23.342 3.858 29.688 1.00 0.00 H new ATOM 0 HD22 LEU A 30 24.188 3.188 28.272 1.00 0.00 H new ATOM 0 HD23 LEU A 30 24.707 4.743 28.966 1.00 0.00 H new ATOM 455 N PRO A 31 22.454 8.187 26.611 1.00 0.00 N ATOM 456 CA PRO A 31 21.627 9.267 27.167 1.00 0.00 C ATOM 457 C PRO A 31 20.917 10.095 26.082 1.00 0.00 C ATOM 458 O PRO A 31 19.750 10.452 26.236 1.00 0.00 O ATOM 459 CB PRO A 31 22.581 10.119 28.014 1.00 0.00 C ATOM 460 CG PRO A 31 23.954 9.872 27.392 1.00 0.00 C ATOM 461 CD PRO A 31 23.861 8.423 26.920 1.00 0.00 C ATOM 0 HA PRO A 31 20.811 8.863 27.766 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.311 11.174 27.978 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.559 9.820 29.062 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.151 10.554 26.565 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.756 10.010 28.117 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.486 8.258 26.042 1.00 0.00 H new ATOM 0 HD3 PRO A 31 24.210 7.738 27.693 1.00 0.00 H new ATOM 469 N ILE A 32 21.589 10.360 24.953 1.00 0.00 N ATOM 470 CA ILE A 32 21.031 11.123 23.817 1.00 0.00 C ATOM 471 C ILE A 32 19.927 10.323 23.093 1.00 0.00 C ATOM 472 O ILE A 32 18.999 10.906 22.531 1.00 0.00 O ATOM 473 CB ILE A 32 22.156 11.578 22.847 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.329 12.260 23.601 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.599 12.547 21.785 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.537 12.626 22.729 1.00 0.00 C ATOM 0 H ILE A 32 22.548 10.049 24.797 1.00 0.00 H new ATOM 0 HA ILE A 32 20.561 12.024 24.211 1.00 0.00 H new ATOM 0 HB ILE A 32 22.538 10.681 22.359 1.00 0.00 H new ATOM 0 HG12 ILE A 32 22.956 13.167 24.077 1.00 0.00 H new ATOM 0 HG13 ILE A 32 23.664 11.596 24.398 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.402 12.854 21.115 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.819 12.048 21.210 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.181 13.425 22.277 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.302 13.097 23.346 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.943 11.723 22.273 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.225 13.319 21.947 1.00 0.00 H new ATOM 488 N LEU A 33 19.963 8.984 23.172 1.00 0.00 N ATOM 489 CA LEU A 33 18.913 8.098 22.650 1.00 0.00 C ATOM 490 C LEU A 33 17.527 8.405 23.248 1.00 0.00 C ATOM 491 O LEU A 33 16.528 8.184 22.570 1.00 0.00 O ATOM 492 CB LEU A 33 19.317 6.630 22.892 1.00 0.00 C ATOM 493 CG LEU A 33 18.406 5.582 22.220 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.565 5.557 20.698 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.724 4.193 22.770 1.00 0.00 C ATOM 0 H LEU A 33 20.735 8.479 23.607 1.00 0.00 H new ATOM 0 HA LEU A 33 18.822 8.277 21.579 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.336 6.486 22.534 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.327 6.444 23.966 1.00 0.00 H new ATOM 0 HG LEU A 33 17.377 5.863 22.446 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.902 4.802 20.275 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.309 6.535 20.289 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.597 5.316 20.444 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.078 3.456 22.293 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.766 3.950 22.564 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.555 4.180 23.847 1.00 0.00 H new ATOM 507 N ASN A 34 17.435 8.966 24.460 1.00 0.00 N ATOM 508 CA ASN A 34 16.152 9.375 25.045 1.00 0.00 C ATOM 509 C ASN A 34 15.386 10.360 24.139 1.00 0.00 C ATOM 510 O ASN A 34 14.190 10.175 23.909 1.00 0.00 O ATOM 511 CB ASN A 34 16.383 9.972 26.445 1.00 0.00 C ATOM 512 CG ASN A 34 16.864 8.959 27.476 1.00 0.00 C ATOM 513 OD1 ASN A 34 16.546 7.777 27.438 1.00 0.00 O ATOM 514 ND2 ASN A 34 17.631 9.391 28.452 1.00 0.00 N ATOM 0 H ASN A 34 18.241 9.148 25.059 1.00 0.00 H new ATOM 0 HA ASN A 34 15.526 8.487 25.136 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.116 10.776 26.370 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.453 10.420 26.796 1.00 0.00 H new ATOM 0 HD21 ASN A 34 17.956 8.743 29.170 1.00 0.00 H new ATOM 0 HD22 ASN A 34 17.901 10.374 28.492 1.00 0.00 H new ATOM 521 N GLN A 35 16.072 11.354 23.558 1.00 0.00 N ATOM 522 CA GLN A 35 15.474 12.272 22.578 1.00 0.00 C ATOM 523 C GLN A 35 14.974 11.519 21.336 1.00 0.00 C ATOM 524 O GLN A 35 13.869 11.790 20.863 1.00 0.00 O ATOM 525 CB GLN A 35 16.492 13.362 22.201 1.00 0.00 C ATOM 526 CG GLN A 35 15.910 14.401 21.228 1.00 0.00 C ATOM 527 CD GLN A 35 16.904 15.520 20.923 1.00 0.00 C ATOM 528 OE1 GLN A 35 16.821 16.627 21.442 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.883 15.285 20.072 1.00 0.00 N ATOM 0 H GLN A 35 17.055 11.544 23.753 1.00 0.00 H new ATOM 0 HA GLN A 35 14.604 12.748 23.031 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.831 13.866 23.106 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.367 12.896 21.749 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.624 13.907 20.299 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.003 14.829 21.654 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.967 14.369 19.631 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.557 16.019 19.855 1.00 0.00 H new ATOM 538 N HIS A 36 15.746 10.542 20.838 1.00 0.00 N ATOM 539 CA HIS A 36 15.310 9.686 19.735 1.00 0.00 C ATOM 540 C HIS A 36 14.034 8.923 20.093 1.00 0.00 C ATOM 541 O HIS A 36 13.076 8.981 19.331 1.00 0.00 O ATOM 542 CB HIS A 36 16.406 8.697 19.314 1.00 0.00 C ATOM 543 CG HIS A 36 16.120 8.079 17.967 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.720 8.456 16.797 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.171 7.139 17.643 1.00 0.00 C ATOM 546 CE1 HIS A 36 16.151 7.778 15.796 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.167 6.967 16.241 1.00 0.00 N ATOM 0 H HIS A 36 16.680 10.328 21.187 1.00 0.00 H new ATOM 0 HA HIS A 36 15.100 10.345 18.892 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.366 9.212 19.281 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.492 7.910 20.063 1.00 0.00 H new ATOM 0 HD1 HIS A 36 17.473 9.138 16.704 1.00 0.00 H new ATOM 0 HD2 HIS A 36 14.535 6.619 18.343 1.00 0.00 H new ATOM 0 HE1 HIS A 36 16.442 7.867 14.760 1.00 0.00 H new ATOM 555 N GLN A 37 13.988 8.243 21.243 1.00 0.00 N ATOM 556 CA GLN A 37 12.827 7.438 21.634 1.00 0.00 C ATOM 557 C GLN A 37 11.539 8.267 21.692 1.00 0.00 C ATOM 558 O GLN A 37 10.526 7.826 21.153 1.00 0.00 O ATOM 559 CB GLN A 37 13.069 6.715 22.971 1.00 0.00 C ATOM 560 CG GLN A 37 14.171 5.641 22.922 1.00 0.00 C ATOM 561 CD GLN A 37 13.988 4.625 21.795 1.00 0.00 C ATOM 562 OE1 GLN A 37 14.747 4.571 20.837 1.00 0.00 O ATOM 563 NE2 GLN A 37 12.967 3.793 21.846 1.00 0.00 N ATOM 0 H GLN A 37 14.748 8.235 21.924 1.00 0.00 H new ATOM 0 HA GLN A 37 12.695 6.685 20.857 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.332 7.454 23.728 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.138 6.248 23.292 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.138 6.130 22.805 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.194 5.113 23.875 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.324 3.823 22.637 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.820 3.119 21.095 1.00 0.00 H new ATOM 572 N GLU A 38 11.563 9.479 22.258 1.00 0.00 N ATOM 573 CA GLU A 38 10.373 10.344 22.277 1.00 0.00 C ATOM 574 C GLU A 38 9.967 10.832 20.872 1.00 0.00 C ATOM 575 O GLU A 38 8.783 10.780 20.525 1.00 0.00 O ATOM 576 CB GLU A 38 10.566 11.550 23.215 1.00 0.00 C ATOM 577 CG GLU A 38 10.920 11.205 24.673 1.00 0.00 C ATOM 578 CD GLU A 38 10.060 10.078 25.278 1.00 0.00 C ATOM 579 OE1 GLU A 38 8.813 10.213 25.320 1.00 0.00 O ATOM 580 OE2 GLU A 38 10.624 9.053 25.736 1.00 0.00 O1- ATOM 0 H GLU A 38 12.385 9.883 22.706 1.00 0.00 H new ATOM 0 HA GLU A 38 9.561 9.725 22.658 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.355 12.182 22.808 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.650 12.141 23.212 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.969 10.913 24.722 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.809 12.101 25.284 1.00 0.00 H new ATOM 587 N LYS A 39 10.924 11.273 20.040 1.00 0.00 N ATOM 588 CA LYS A 39 10.640 11.798 18.689 1.00 0.00 C ATOM 589 C LYS A 39 10.167 10.690 17.739 1.00 0.00 C ATOM 590 O LYS A 39 9.126 10.839 17.105 1.00 0.00 O ATOM 591 CB LYS A 39 11.887 12.530 18.145 1.00 0.00 C ATOM 592 CG LYS A 39 11.622 13.696 17.171 1.00 0.00 C ATOM 593 CD LYS A 39 10.827 13.376 15.890 1.00 0.00 C ATOM 594 CE LYS A 39 9.317 13.655 16.009 1.00 0.00 C ATOM 595 NZ LYS A 39 9.002 15.110 15.982 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.915 11.277 20.281 1.00 0.00 H new ATOM 0 HA LYS A 39 9.821 12.514 18.756 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.455 12.914 18.992 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.520 11.800 17.641 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.088 14.475 17.714 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.584 14.115 16.876 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.232 13.964 15.066 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.974 12.326 15.635 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.794 13.158 15.192 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.943 13.223 16.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.083 15.275 16.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.741 15.635 16.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.962 15.438 14.996 1.00 0.00 H new ATOM 609 N CYS A 40 10.894 9.576 17.670 1.00 0.00 N ATOM 610 CA CYS A 40 10.614 8.413 16.824 1.00 0.00 C ATOM 611 C CYS A 40 9.240 7.793 17.173 1.00 0.00 C ATOM 612 O CYS A 40 8.444 7.498 16.277 1.00 0.00 O ATOM 613 CB CYS A 40 11.810 7.454 17.005 1.00 0.00 C ATOM 614 SG CYS A 40 12.072 6.301 15.626 1.00 0.00 S ATOM 0 H CYS A 40 11.737 9.452 18.230 1.00 0.00 H new ATOM 0 HA CYS A 40 10.525 8.674 15.770 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.715 8.045 17.143 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.662 6.879 17.919 1.00 0.00 H new ATOM 0 HG CYS A 40 12.907 6.822 14.777 1.00 0.00 H new ATOM 619 N ARG A 41 8.906 7.706 18.475 1.00 0.00 N ATOM 620 CA ARG A 41 7.569 7.321 18.969 1.00 0.00 C ATOM 621 C ARG A 41 6.478 8.289 18.510 1.00 0.00 C ATOM 622 O ARG A 41 5.471 7.837 17.967 1.00 0.00 O ATOM 623 CB ARG A 41 7.598 7.208 20.507 1.00 0.00 C ATOM 624 CG ARG A 41 6.273 6.785 21.164 1.00 0.00 C ATOM 625 CD ARG A 41 5.834 5.381 20.734 1.00 0.00 C ATOM 626 NE ARG A 41 4.641 4.939 21.479 1.00 0.00 N ATOM 627 CZ ARG A 41 4.131 3.720 21.494 1.00 0.00 C ATOM 628 NH1 ARG A 41 4.656 2.741 20.811 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 3.074 3.456 22.206 1.00 0.00 N ATOM 0 H ARG A 41 9.568 7.904 19.225 1.00 0.00 H new ATOM 0 HA ARG A 41 7.320 6.350 18.540 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.368 6.489 20.787 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.897 8.172 20.919 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.382 6.813 22.248 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.495 7.503 20.903 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.620 5.376 19.665 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.649 4.677 20.899 1.00 0.00 H new ATOM 0 HE ARG A 41 4.162 5.644 22.039 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.487 2.904 20.242 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.236 1.812 20.846 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.634 4.192 22.757 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.686 2.513 22.213 1.00 0.00 H new ATOM 643 N TRP A 42 6.664 9.600 18.690 1.00 0.00 N ATOM 644 CA TRP A 42 5.697 10.612 18.244 1.00 0.00 C ATOM 645 C TRP A 42 5.474 10.561 16.725 1.00 0.00 C ATOM 646 O TRP A 42 4.334 10.605 16.264 1.00 0.00 O ATOM 647 CB TRP A 42 6.153 12.011 18.678 1.00 0.00 C ATOM 648 CG TRP A 42 5.177 13.112 18.374 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.264 13.604 19.243 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.968 13.848 17.123 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.511 14.583 18.625 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.893 14.768 17.314 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.567 13.827 15.842 1.00 0.00 C ATOM 654 CZ2 TRP A 42 3.432 15.614 16.293 1.00 0.00 C ATOM 655 CZ3 TRP A 42 5.111 14.669 14.808 1.00 0.00 C ATOM 656 CH2 TRP A 42 4.047 15.561 15.031 1.00 0.00 C ATOM 0 H TRP A 42 7.487 9.991 19.148 1.00 0.00 H new ATOM 0 HA TRP A 42 4.742 10.388 18.718 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.344 11.999 19.751 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.100 12.238 18.188 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.142 13.280 20.266 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.764 15.105 19.083 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.389 13.153 15.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.615 16.297 16.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 5.582 14.629 13.837 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.703 16.204 14.234 1.00 0.00 H new ATOM 667 N LEU A 43 6.551 10.415 15.946 1.00 0.00 N ATOM 668 CA LEU A 43 6.509 10.345 14.484 1.00 0.00 C ATOM 669 C LEU A 43 5.739 9.100 14.017 1.00 0.00 C ATOM 670 O LEU A 43 4.808 9.225 13.225 1.00 0.00 O ATOM 671 CB LEU A 43 7.958 10.418 13.952 1.00 0.00 C ATOM 672 CG LEU A 43 8.102 11.031 12.545 1.00 0.00 C ATOM 673 CD1 LEU A 43 9.564 11.418 12.305 1.00 0.00 C ATOM 674 CD2 LEU A 43 7.681 10.081 11.425 1.00 0.00 C ATOM 0 H LEU A 43 7.496 10.341 16.324 1.00 0.00 H new ATOM 0 HA LEU A 43 5.959 11.190 14.070 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.557 11.003 14.650 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.376 9.411 13.939 1.00 0.00 H new ATOM 0 HG LEU A 43 7.440 11.897 12.519 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.667 11.852 11.310 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.875 12.148 13.053 1.00 0.00 H new ATOM 0 HD13 LEU A 43 10.192 10.531 12.381 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.807 10.575 10.462 1.00 0.00 H new ATOM 0 HD22 LEU A 43 8.300 9.184 11.457 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.635 9.805 11.556 1.00 0.00 H new ATOM 686 N ALA A 44 6.040 7.920 14.568 1.00 0.00 N ATOM 687 CA ALA A 44 5.302 6.683 14.289 1.00 0.00 C ATOM 688 C ALA A 44 3.828 6.731 14.750 1.00 0.00 C ATOM 689 O ALA A 44 2.953 6.177 14.084 1.00 0.00 O ATOM 690 CB ALA A 44 6.050 5.518 14.949 1.00 0.00 C ATOM 0 H ALA A 44 6.809 7.795 15.226 1.00 0.00 H new ATOM 0 HA ALA A 44 5.259 6.548 13.208 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.518 4.587 14.754 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.058 5.453 14.538 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.107 5.685 16.025 1.00 0.00 H new ATOM 696 N SER A 45 3.532 7.411 15.864 1.00 0.00 N ATOM 697 CA SER A 45 2.162 7.631 16.360 1.00 0.00 C ATOM 698 C SER A 45 1.353 8.562 15.442 1.00 0.00 C ATOM 699 O SER A 45 0.196 8.280 15.127 1.00 0.00 O ATOM 700 CB SER A 45 2.231 8.200 17.786 1.00 0.00 C ATOM 701 OG SER A 45 0.948 8.249 18.389 1.00 0.00 O ATOM 0 H SER A 45 4.247 7.832 16.458 1.00 0.00 H new ATOM 0 HA SER A 45 1.642 6.673 16.367 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.896 7.585 18.392 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.660 9.202 17.759 1.00 0.00 H new ATOM 0 HG SER A 45 1.026 8.614 19.295 1.00 0.00 H new ATOM 707 N SER A 46 1.974 9.643 14.953 1.00 0.00 N ATOM 708 CA SER A 46 1.389 10.591 13.987 1.00 0.00 C ATOM 709 C SER A 46 1.212 9.985 12.584 1.00 0.00 C ATOM 710 O SER A 46 0.189 10.205 11.929 1.00 0.00 O ATOM 711 CB SER A 46 2.288 11.835 13.914 1.00 0.00 C ATOM 712 OG SER A 46 1.703 12.834 13.096 1.00 0.00 O ATOM 0 H SER A 46 2.925 9.892 15.224 1.00 0.00 H new ATOM 0 HA SER A 46 0.391 10.853 14.337 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.451 12.230 14.917 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.265 11.560 13.517 1.00 0.00 H new ATOM 0 HG SER A 46 2.291 13.617 13.065 1.00 0.00 H new