USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot 70:sc= 0.295 USER MOD Set 1.2: A 39 CYS SG : rot -55:sc= -5.35! USER MOD Set 1.3: A 41 LYS NZ :NH3+ -134:sc= -0.723! (180deg=-3.92!) USER MOD Set 1.4: A 44 HIS : no HD1:sc= -7.61! C(o=-15!,f=-20!) USER MOD Set 1.5: A 49 CYS SG : rot 126:sc= -1.31 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= -0.855 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.986 F(o=-3.9,f=-1.7) USER MOD Set 2.3: A 18 CYS SG : rot -62:sc= -1.17 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.609 X(o=-1.7,f=-2.2) USER MOD Set 2.5: A 28 CYS SG : rot -155:sc= -0.0905 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.305 K(o=-0.3,f=-2.6!) USER MOD Single : A 38 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0335) USER MOD Single : A 45 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.9!) USER MOD Single : A 46 MET CE :methyl -151:sc= -0.176 (180deg=-0.781) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 16.118 14.553 -1.273 1.00 1.00 N ATOM 210 CA VAL A 13 17.392 14.978 -1.827 1.00 1.00 C ATOM 211 C VAL A 13 18.260 15.563 -0.711 1.00 1.00 C ATOM 212 O VAL A 13 17.965 15.381 0.469 1.00 1.00 O ATOM 213 CB VAL A 13 17.161 15.957 -2.980 1.00 1.00 C ATOM 214 CG1 VAL A 13 16.056 15.455 -3.912 1.00 1.00 C ATOM 215 CG2 VAL A 13 16.840 17.357 -2.454 1.00 1.00 C ATOM 0 HA VAL A 13 17.930 14.126 -2.244 1.00 1.00 H new ATOM 0 HB VAL A 13 18.084 16.019 -3.557 1.00 1.00 H new ATOM 0 HG11 VAL A 13 15.912 16.169 -4.723 1.00 1.00 H new ATOM 0 HG12 VAL A 13 16.341 14.488 -4.326 1.00 1.00 H new ATOM 0 HG13 VAL A 13 15.127 15.350 -3.351 1.00 1.00 H new ATOM 0 HG21 VAL A 13 16.680 18.033 -3.294 1.00 1.00 H new ATOM 0 HG22 VAL A 13 15.938 17.318 -1.843 1.00 1.00 H new ATOM 0 HG23 VAL A 13 17.672 17.719 -1.850 1.00 1.00 H new ATOM 225 N LYS A 14 19.313 16.253 -1.124 1.00 1.00 N ATOM 226 CA LYS A 14 20.225 16.866 -0.174 1.00 1.00 C ATOM 227 C LYS A 14 20.070 18.387 -0.233 1.00 1.00 C ATOM 228 O LYS A 14 20.393 19.008 -1.244 1.00 1.00 O ATOM 229 CB LYS A 14 21.656 16.383 -0.418 1.00 1.00 C ATOM 230 CG LYS A 14 22.199 16.925 -1.742 1.00 1.00 C ATOM 231 CD LYS A 14 23.289 16.010 -2.303 1.00 1.00 C ATOM 232 CE LYS A 14 24.675 16.449 -1.824 1.00 1.00 C ATOM 233 NZ LYS A 14 25.683 16.230 -2.885 1.00 1.00 N ATOM 0 H LYS A 14 19.555 16.401 -2.104 1.00 1.00 H new ATOM 0 HA LYS A 14 19.979 16.560 0.843 1.00 1.00 H new ATOM 0 HB2 LYS A 14 22.298 16.706 0.402 1.00 1.00 H new ATOM 0 HB3 LYS A 14 21.679 15.293 -0.430 1.00 1.00 H new ATOM 0 HG2 LYS A 14 21.387 17.013 -2.463 1.00 1.00 H new ATOM 0 HG3 LYS A 14 22.602 17.927 -1.591 1.00 1.00 H new ATOM 0 HD2 LYS A 14 23.102 14.982 -1.992 1.00 1.00 H new ATOM 0 HD3 LYS A 14 23.256 16.024 -3.392 1.00 1.00 H new ATOM 0 HE2 LYS A 14 24.653 17.503 -1.546 1.00 1.00 H new ATOM 0 HE3 LYS A 14 24.952 15.890 -0.930 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 26.618 16.533 -2.544 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 25.715 15.220 -3.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 25.426 16.783 -3.727 1.00 1.00 H new ATOM 246 N CYS A 15 19.576 18.942 0.864 1.00 1.00 N ATOM 247 CA CYS A 15 19.375 20.379 0.950 1.00 1.00 C ATOM 248 C CYS A 15 20.735 21.064 0.801 1.00 1.00 C ATOM 249 O CYS A 15 21.573 20.989 1.699 1.00 1.00 O ATOM 250 CB CYS A 15 18.675 20.775 2.251 1.00 1.00 C ATOM 251 SG CYS A 15 18.429 22.588 2.302 1.00 1.00 S ATOM 0 H CYS A 15 19.309 18.423 1.701 1.00 1.00 H new ATOM 0 HA CYS A 15 18.715 20.706 0.146 1.00 1.00 H new ATOM 0 HB2 CYS A 15 17.714 20.267 2.326 1.00 1.00 H new ATOM 0 HB3 CYS A 15 19.271 20.456 3.106 1.00 1.00 H new ATOM 0 HG CYS A 15 17.640 22.891 3.290 1.00 1.00 H new ATOM 256 N PHE A 16 20.911 21.716 -0.338 1.00 1.00 N ATOM 257 CA PHE A 16 22.155 22.415 -0.616 1.00 1.00 C ATOM 258 C PHE A 16 22.137 23.824 -0.020 1.00 1.00 C ATOM 259 O PHE A 16 22.991 24.649 -0.343 1.00 1.00 O ATOM 260 CB PHE A 16 22.280 22.518 -2.137 1.00 1.00 C ATOM 261 CG PHE A 16 23.552 21.883 -2.702 1.00 1.00 C ATOM 262 CD1 PHE A 16 24.767 22.422 -2.414 1.00 1.00 C ATOM 263 CD2 PHE A 16 23.468 20.779 -3.492 1.00 1.00 C ATOM 264 CE1 PHE A 16 25.948 21.832 -2.938 1.00 1.00 C ATOM 265 CE2 PHE A 16 24.649 20.190 -4.016 1.00 1.00 C ATOM 266 CZ PHE A 16 25.864 20.729 -3.728 1.00 1.00 C ATOM 0 H PHE A 16 20.213 21.775 -1.080 1.00 1.00 H new ATOM 0 HA PHE A 16 22.992 21.874 -0.175 1.00 1.00 H new ATOM 0 HB2 PHE A 16 21.414 22.041 -2.595 1.00 1.00 H new ATOM 0 HB3 PHE A 16 22.253 23.569 -2.423 1.00 1.00 H new ATOM 0 HD1 PHE A 16 24.834 23.299 -1.787 1.00 1.00 H new ATOM 0 HD2 PHE A 16 22.503 20.351 -3.721 1.00 1.00 H new ATOM 0 HE1 PHE A 16 26.913 22.260 -2.709 1.00 1.00 H new ATOM 0 HE2 PHE A 16 24.582 19.314 -4.644 1.00 1.00 H new ATOM 0 HZ PHE A 16 26.762 20.281 -4.127 1.00 1.00 H new ATOM 276 N ASN A 17 21.155 24.057 0.838 1.00 1.00 N ATOM 277 CA ASN A 17 21.015 25.352 1.482 1.00 1.00 C ATOM 278 C ASN A 17 21.549 25.265 2.913 1.00 1.00 C ATOM 279 O ASN A 17 22.227 26.178 3.383 1.00 1.00 O ATOM 280 CB ASN A 17 19.547 25.777 1.549 1.00 1.00 C ATOM 281 CG ASN A 17 19.421 27.247 1.955 1.00 1.00 C ATOM 282 OD1 ASN A 17 19.275 27.437 3.263 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 19.454 28.149 1.135 1.00 1.00 N flip ATOM 0 H ASN A 17 20.448 23.371 1.102 1.00 1.00 H new ATOM 0 HA ASN A 17 21.575 26.082 0.898 1.00 1.00 H new ATOM 0 HB2 ASN A 17 19.075 25.622 0.579 1.00 1.00 H new ATOM 0 HB3 ASN A 17 19.016 25.151 2.266 1.00 1.00 H new ATOM 0 HD21 ASN A 17 19.569 27.934 0.145 1.00 1.00 H new ATOM 0 HD22 ASN A 17 19.367 29.119 1.440 1.00 1.00 H new ATOM 290 N CYS A 18 21.222 24.160 3.567 1.00 1.00 N ATOM 291 CA CYS A 18 21.660 23.943 4.935 1.00 1.00 C ATOM 292 C CYS A 18 22.701 22.822 4.934 1.00 1.00 C ATOM 293 O CYS A 18 23.699 22.896 5.649 1.00 1.00 O ATOM 294 CB CYS A 18 20.485 23.629 5.862 1.00 1.00 C ATOM 295 SG CYS A 18 19.587 22.153 5.258 1.00 1.00 S ATOM 0 H CYS A 18 20.659 23.405 3.175 1.00 1.00 H new ATOM 0 HA CYS A 18 22.111 24.856 5.324 1.00 1.00 H new ATOM 0 HB2 CYS A 18 20.847 23.455 6.875 1.00 1.00 H new ATOM 0 HB3 CYS A 18 19.809 24.483 5.907 1.00 1.00 H new ATOM 0 HG CYS A 18 19.101 22.394 4.076 1.00 1.00 H new ATOM 300 N GLY A 19 22.433 21.809 4.123 1.00 1.00 N ATOM 301 CA GLY A 19 23.334 20.674 4.019 1.00 1.00 C ATOM 302 C GLY A 19 22.756 19.448 4.731 1.00 1.00 C ATOM 303 O GLY A 19 23.501 18.573 5.171 1.00 1.00 O ATOM 0 H GLY A 19 21.604 21.751 3.531 1.00 1.00 H new ATOM 0 HA2 GLY A 19 23.510 20.440 2.969 1.00 1.00 H new ATOM 0 HA3 GLY A 19 24.300 20.930 4.455 1.00 1.00 H new ATOM 307 N LYS A 20 21.435 19.425 4.823 1.00 1.00 N ATOM 308 CA LYS A 20 20.749 18.322 5.473 1.00 1.00 C ATOM 309 C LYS A 20 19.927 17.555 4.435 1.00 1.00 C ATOM 310 O LYS A 20 19.228 18.158 3.623 1.00 1.00 O ATOM 311 CB LYS A 20 19.924 18.828 6.658 1.00 1.00 C ATOM 312 CG LYS A 20 20.741 18.788 7.952 1.00 1.00 C ATOM 313 CD LYS A 20 19.827 18.678 9.174 1.00 1.00 C ATOM 314 CE LYS A 20 19.811 19.987 9.966 1.00 1.00 C ATOM 315 NZ LYS A 20 18.741 20.881 9.467 1.00 1.00 N ATOM 0 H LYS A 20 20.821 20.153 4.458 1.00 1.00 H new ATOM 0 HA LYS A 20 21.470 17.620 5.892 1.00 1.00 H new ATOM 0 HB2 LYS A 20 19.591 19.848 6.465 1.00 1.00 H new ATOM 0 HB3 LYS A 20 19.029 18.217 6.770 1.00 1.00 H new ATOM 0 HG2 LYS A 20 21.426 17.940 7.928 1.00 1.00 H new ATOM 0 HG3 LYS A 20 21.351 19.688 8.029 1.00 1.00 H new ATOM 0 HD2 LYS A 20 18.815 18.430 8.854 1.00 1.00 H new ATOM 0 HD3 LYS A 20 20.167 17.865 9.815 1.00 1.00 H new ATOM 0 HE2 LYS A 20 19.654 19.777 11.024 1.00 1.00 H new ATOM 0 HE3 LYS A 20 20.778 20.483 9.880 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 18.744 21.765 10.015 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 18.908 21.095 8.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 17.819 20.411 9.572 1.00 1.00 H new ATOM 328 N GLU A 21 20.039 16.236 4.496 1.00 1.00 N ATOM 329 CA GLU A 21 19.316 15.380 3.572 1.00 1.00 C ATOM 330 C GLU A 21 17.903 15.111 4.093 1.00 1.00 C ATOM 331 O GLU A 21 17.723 14.764 5.259 1.00 1.00 O ATOM 332 CB GLU A 21 20.070 14.071 3.332 1.00 1.00 C ATOM 333 CG GLU A 21 20.169 13.251 4.620 1.00 1.00 C ATOM 334 CD GLU A 21 19.466 11.900 4.465 1.00 1.00 C ATOM 335 OE1 GLU A 21 18.639 11.732 3.557 1.00 1.00 O ATOM 336 OE2 GLU A 21 19.808 11.006 5.330 1.00 1.00 O ATOM 0 H GLU A 21 20.620 15.740 5.172 1.00 1.00 H new ATOM 0 HA GLU A 21 19.238 15.896 2.615 1.00 1.00 H new ATOM 0 HB2 GLU A 21 19.560 13.489 2.564 1.00 1.00 H new ATOM 0 HB3 GLU A 21 21.070 14.287 2.956 1.00 1.00 H new ATOM 0 HG2 GLU A 21 21.217 13.093 4.875 1.00 1.00 H new ATOM 0 HG3 GLU A 21 19.721 13.806 5.444 1.00 1.00 H new ATOM 344 N GLY A 22 16.936 15.281 3.203 1.00 1.00 N ATOM 345 CA GLY A 22 15.544 15.061 3.558 1.00 1.00 C ATOM 346 C GLY A 22 14.627 16.031 2.810 1.00 1.00 C ATOM 347 O GLY A 22 13.557 15.644 2.343 1.00 1.00 O ATOM 0 H GLY A 22 17.089 15.569 2.236 1.00 1.00 H new ATOM 0 HA2 GLY A 22 15.263 14.035 3.323 1.00 1.00 H new ATOM 0 HA3 GLY A 22 15.415 15.188 4.633 1.00 1.00 H new ATOM 351 N HIS A 23 15.080 17.272 2.720 1.00 1.00 N ATOM 352 CA HIS A 23 14.314 18.301 2.037 1.00 1.00 C ATOM 353 C HIS A 23 15.198 18.995 0.999 1.00 1.00 C ATOM 354 O HIS A 23 16.420 18.853 1.024 1.00 1.00 O ATOM 355 CB HIS A 23 13.700 19.278 3.042 1.00 1.00 C ATOM 356 CG HIS A 23 14.717 20.056 3.842 1.00 1.00 C ATOM 357 ND1 HIS A 23 15.226 19.606 5.047 1.00 1.00 N ATOM 358 CD2 HIS A 23 15.314 21.258 3.597 1.00 1.00 C ATOM 359 CE1 HIS A 23 16.089 20.504 5.499 1.00 1.00 C ATOM 360 NE2 HIS A 23 16.142 21.527 4.598 1.00 1.00 N ATOM 0 H HIS A 23 15.968 17.589 3.109 1.00 1.00 H new ATOM 0 HA HIS A 23 13.479 17.845 1.505 1.00 1.00 H new ATOM 0 HB2 HIS A 23 13.060 19.980 2.507 1.00 1.00 H new ATOM 0 HB3 HIS A 23 13.060 18.723 3.728 1.00 1.00 H new ATOM 0 HD1 HIS A 23 14.979 18.731 5.509 1.00 1.00 H new ATOM 0 HD2 HIS A 23 15.142 21.884 2.734 1.00 1.00 H new ATOM 0 HE1 HIS A 23 16.651 20.438 6.419 1.00 1.00 H new ATOM 368 N ILE A 24 14.546 19.732 0.112 1.00 1.00 N ATOM 369 CA ILE A 24 15.257 20.449 -0.933 1.00 1.00 C ATOM 370 C ILE A 24 15.574 21.865 -0.449 1.00 1.00 C ATOM 371 O ILE A 24 14.933 22.368 0.473 1.00 1.00 O ATOM 372 CB ILE A 24 14.468 20.409 -2.243 1.00 1.00 C ATOM 373 CG1 ILE A 24 13.395 21.499 -2.270 1.00 1.00 C ATOM 374 CG2 ILE A 24 13.879 19.018 -2.486 1.00 1.00 C ATOM 375 CD1 ILE A 24 12.638 21.491 -3.600 1.00 1.00 C ATOM 0 H ILE A 24 13.533 19.848 0.095 1.00 1.00 H new ATOM 0 HA ILE A 24 16.209 19.964 -1.147 1.00 1.00 H new ATOM 0 HB ILE A 24 15.156 20.615 -3.063 1.00 1.00 H new ATOM 0 HG12 ILE A 24 12.695 21.346 -1.448 1.00 1.00 H new ATOM 0 HG13 ILE A 24 13.858 22.474 -2.117 1.00 1.00 H new ATOM 0 HG21 ILE A 24 13.323 19.017 -3.424 1.00 1.00 H new ATOM 0 HG22 ILE A 24 14.685 18.286 -2.541 1.00 1.00 H new ATOM 0 HG23 ILE A 24 13.209 18.758 -1.667 1.00 1.00 H new ATOM 0 HD11 ILE A 24 11.881 22.275 -3.593 1.00 1.00 H new ATOM 0 HD12 ILE A 24 13.337 21.669 -4.417 1.00 1.00 H new ATOM 0 HD13 ILE A 24 12.156 20.523 -3.739 1.00 1.00 H new ATOM 387 N ALA A 25 16.563 22.468 -1.092 1.00 1.00 N ATOM 388 CA ALA A 25 16.973 23.817 -0.738 1.00 1.00 C ATOM 389 C ALA A 25 15.793 24.771 -0.933 1.00 1.00 C ATOM 390 O ALA A 25 15.588 25.682 -0.132 1.00 1.00 O ATOM 391 CB ALA A 25 18.190 24.217 -1.574 1.00 1.00 C ATOM 0 H ALA A 25 17.092 22.048 -1.856 1.00 1.00 H new ATOM 0 HA ALA A 25 17.268 23.866 0.310 1.00 1.00 H new ATOM 0 HB1 ALA A 25 18.497 25.229 -1.308 1.00 1.00 H new ATOM 0 HB2 ALA A 25 19.009 23.526 -1.378 1.00 1.00 H new ATOM 0 HB3 ALA A 25 17.932 24.182 -2.632 1.00 1.00 H new ATOM 397 N LYS A 26 15.048 24.530 -2.002 1.00 1.00 N ATOM 398 CA LYS A 26 13.894 25.357 -2.312 1.00 1.00 C ATOM 399 C LYS A 26 12.898 25.290 -1.152 1.00 1.00 C ATOM 400 O LYS A 26 12.050 26.169 -1.007 1.00 1.00 O ATOM 401 CB LYS A 26 13.295 24.956 -3.661 1.00 1.00 C ATOM 402 CG LYS A 26 12.575 26.138 -4.314 1.00 1.00 C ATOM 403 CD LYS A 26 11.097 26.167 -3.917 1.00 1.00 C ATOM 404 CE LYS A 26 10.761 27.447 -3.150 1.00 1.00 C ATOM 405 NZ LYS A 26 9.535 27.261 -2.342 1.00 1.00 N ATOM 0 H LYS A 26 15.221 23.774 -2.664 1.00 1.00 H new ATOM 0 HA LYS A 26 14.190 26.401 -2.419 1.00 1.00 H new ATOM 0 HB2 LYS A 26 14.084 24.597 -4.321 1.00 1.00 H new ATOM 0 HB3 LYS A 26 12.596 24.131 -3.522 1.00 1.00 H new ATOM 0 HG2 LYS A 26 13.054 27.070 -4.015 1.00 1.00 H new ATOM 0 HG3 LYS A 26 12.663 26.068 -5.398 1.00 1.00 H new ATOM 0 HD2 LYS A 26 10.475 26.100 -4.810 1.00 1.00 H new ATOM 0 HD3 LYS A 26 10.865 25.298 -3.301 1.00 1.00 H new ATOM 0 HE2 LYS A 26 11.594 27.718 -2.501 1.00 1.00 H new ATOM 0 HE3 LYS A 26 10.621 28.271 -3.850 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 9.321 28.139 -1.828 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 8.739 27.024 -2.968 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 9.682 26.489 -1.661 1.00 1.00 H new ATOM 418 N ASN A 27 13.035 24.240 -0.356 1.00 1.00 N ATOM 419 CA ASN A 27 12.158 24.047 0.786 1.00 1.00 C ATOM 420 C ASN A 27 12.997 23.988 2.064 1.00 1.00 C ATOM 421 O ASN A 27 12.696 23.216 2.973 1.00 1.00 O ATOM 422 CB ASN A 27 11.381 22.734 0.668 1.00 1.00 C ATOM 423 CG ASN A 27 9.958 22.888 1.209 1.00 1.00 C ATOM 424 OD1 ASN A 27 9.447 23.983 1.381 1.00 1.00 O ATOM 425 ND2 ASN A 27 9.349 21.734 1.465 1.00 1.00 N ATOM 0 H ASN A 27 13.740 23.514 -0.479 1.00 1.00 H new ATOM 0 HA ASN A 27 11.455 24.880 0.816 1.00 1.00 H new ATOM 0 HB2 ASN A 27 11.345 22.421 -0.376 1.00 1.00 H new ATOM 0 HB3 ASN A 27 11.900 21.949 1.218 1.00 1.00 H new ATOM 0 HD21 ASN A 27 8.396 21.730 1.828 1.00 1.00 H new ATOM 0 HD22 ASN A 27 9.835 20.853 1.298 1.00 1.00 H new ATOM 432 N CYS A 28 14.033 24.813 2.092 1.00 1.00 N ATOM 433 CA CYS A 28 14.918 24.864 3.243 1.00 1.00 C ATOM 434 C CYS A 28 14.278 25.766 4.301 1.00 1.00 C ATOM 435 O CYS A 28 14.154 26.973 4.099 1.00 1.00 O ATOM 436 CB CYS A 28 16.320 25.341 2.859 1.00 1.00 C ATOM 437 SG CYS A 28 17.420 25.293 4.320 1.00 1.00 S ATOM 0 H CYS A 28 14.279 25.452 1.336 1.00 1.00 H new ATOM 0 HA CYS A 28 15.046 23.861 3.651 1.00 1.00 H new ATOM 0 HB2 CYS A 28 16.724 24.709 2.068 1.00 1.00 H new ATOM 0 HB3 CYS A 28 16.272 26.355 2.463 1.00 1.00 H new ATOM 0 HG CYS A 28 18.382 26.153 4.167 1.00 1.00 H new ATOM 561 N CYS A 36 24.159 39.211 12.640 1.00 1.00 N ATOM 562 CA CYS A 36 23.193 40.267 12.891 1.00 1.00 C ATOM 563 C CYS A 36 22.124 40.210 11.798 1.00 1.00 C ATOM 564 O CYS A 36 22.433 40.344 10.615 1.00 1.00 O ATOM 565 CB CYS A 36 23.863 41.641 12.964 1.00 1.00 C ATOM 566 SG CYS A 36 22.627 42.917 13.402 1.00 1.00 S ATOM 0 HA CYS A 36 22.725 40.112 13.863 1.00 1.00 H new ATOM 0 HB2 CYS A 36 24.661 41.626 13.706 1.00 1.00 H new ATOM 0 HB3 CYS A 36 24.323 41.882 12.006 1.00 1.00 H new ATOM 0 HG CYS A 36 22.257 42.757 14.638 1.00 1.00 H new ATOM 571 N TRP A 37 20.888 40.012 12.233 1.00 1.00 N ATOM 572 CA TRP A 37 19.772 39.936 11.306 1.00 1.00 C ATOM 573 C TRP A 37 19.212 41.349 11.123 1.00 1.00 C ATOM 574 O TRP A 37 18.126 41.523 10.574 1.00 1.00 O ATOM 575 CB TRP A 37 18.722 38.936 11.793 1.00 1.00 C ATOM 576 CG TRP A 37 17.764 38.458 10.701 1.00 1.00 C ATOM 577 CD1 TRP A 37 16.424 38.501 10.701 1.00 1.00 C ATOM 578 CD2 TRP A 37 18.129 37.858 9.440 1.00 1.00 C ATOM 579 NE1 TRP A 37 15.901 37.975 9.537 1.00 1.00 N ATOM 580 CE2 TRP A 37 16.971 37.572 8.746 1.00 1.00 C ATOM 581 CE3 TRP A 37 19.395 37.567 8.903 1.00 1.00 C ATOM 582 CZ2 TRP A 37 16.964 36.981 7.477 1.00 1.00 C ATOM 583 CZ3 TRP A 37 19.371 36.977 7.634 1.00 1.00 C ATOM 584 CH2 TRP A 37 18.214 36.682 6.922 1.00 1.00 C ATOM 0 H TRP A 37 20.635 39.902 13.215 1.00 1.00 H new ATOM 0 HA TRP A 37 20.101 39.563 10.336 1.00 1.00 H new ATOM 0 HB2 TRP A 37 19.230 38.071 12.221 1.00 1.00 H new ATOM 0 HB3 TRP A 37 18.143 39.394 12.595 1.00 1.00 H new ATOM 0 HD1 TRP A 37 15.829 38.897 11.510 1.00 1.00 H new ATOM 0 HE1 TRP A 37 14.912 37.896 9.301 1.00 1.00 H new ATOM 0 HE3 TRP A 37 20.314 37.782 9.428 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 16.044 36.767 6.954 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 20.318 36.734 7.176 1.00 1.00 H new ATOM 0 HH2 TRP A 37 18.279 36.225 5.946 1.00 1.00 H new ATOM 595 N LYS A 38 19.980 42.320 11.594 1.00 1.00 N ATOM 596 CA LYS A 38 19.575 43.712 11.489 1.00 1.00 C ATOM 597 C LYS A 38 20.332 44.374 10.336 1.00 1.00 C ATOM 598 O LYS A 38 19.744 45.105 9.540 1.00 1.00 O ATOM 599 CB LYS A 38 19.753 44.424 12.831 1.00 1.00 C ATOM 600 CG LYS A 38 18.865 45.668 12.913 1.00 1.00 C ATOM 601 CD LYS A 38 19.187 46.489 14.164 1.00 1.00 C ATOM 602 CE LYS A 38 18.748 47.945 13.992 1.00 1.00 C ATOM 603 NZ LYS A 38 17.275 48.031 13.872 1.00 1.00 N ATOM 0 H LYS A 38 20.880 42.171 12.049 1.00 1.00 H new ATOM 0 HA LYS A 38 18.513 43.783 11.255 1.00 1.00 H new ATOM 0 HB2 LYS A 38 19.506 43.742 13.644 1.00 1.00 H new ATOM 0 HB3 LYS A 38 20.797 44.709 12.960 1.00 1.00 H new ATOM 0 HG2 LYS A 38 19.009 46.282 12.024 1.00 1.00 H new ATOM 0 HG3 LYS A 38 17.816 45.371 12.929 1.00 1.00 H new ATOM 0 HD2 LYS A 38 18.685 46.054 15.028 1.00 1.00 H new ATOM 0 HD3 LYS A 38 20.258 46.449 14.364 1.00 1.00 H new ATOM 0 HE2 LYS A 38 19.085 48.536 14.844 1.00 1.00 H new ATOM 0 HE3 LYS A 38 19.217 48.370 13.104 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 16.988 49.030 13.824 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 16.968 47.541 13.008 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 16.833 47.583 14.700 1.00 1.00 H new ATOM 616 N CYS A 39 21.626 44.094 10.282 1.00 1.00 N ATOM 617 CA CYS A 39 22.470 44.653 9.239 1.00 1.00 C ATOM 618 C CYS A 39 22.854 43.527 8.277 1.00 1.00 C ATOM 619 O CYS A 39 23.055 43.764 7.087 1.00 1.00 O ATOM 620 CB CYS A 39 23.701 45.351 9.821 1.00 1.00 C ATOM 621 SG CYS A 39 24.503 44.272 11.063 1.00 1.00 S ATOM 0 H CYS A 39 22.111 43.487 10.943 1.00 1.00 H new ATOM 0 HA CYS A 39 21.920 45.422 8.696 1.00 1.00 H new ATOM 0 HB2 CYS A 39 24.406 45.588 9.024 1.00 1.00 H new ATOM 0 HB3 CYS A 39 23.410 46.295 10.281 1.00 1.00 H new ATOM 0 HG CYS A 39 23.635 43.936 11.971 1.00 1.00 H new ATOM 626 N GLY A 40 22.944 42.326 8.828 1.00 1.00 N ATOM 627 CA GLY A 40 23.301 41.162 8.034 1.00 1.00 C ATOM 628 C GLY A 40 24.780 40.813 8.206 1.00 1.00 C ATOM 629 O GLY A 40 25.323 40.005 7.454 1.00 1.00 O ATOM 0 H GLY A 40 22.776 42.133 9.815 1.00 1.00 H new ATOM 0 HA2 GLY A 40 22.686 40.312 8.331 1.00 1.00 H new ATOM 0 HA3 GLY A 40 23.089 41.356 6.982 1.00 1.00 H new ATOM 633 N LYS A 41 25.391 41.440 9.201 1.00 1.00 N ATOM 634 CA LYS A 41 26.798 41.205 9.482 1.00 1.00 C ATOM 635 C LYS A 41 26.952 39.869 10.212 1.00 1.00 C ATOM 636 O LYS A 41 26.466 39.710 11.331 1.00 1.00 O ATOM 637 CB LYS A 41 27.398 42.392 10.238 1.00 1.00 C ATOM 638 CG LYS A 41 27.892 43.467 9.267 1.00 1.00 C ATOM 639 CD LYS A 41 26.735 44.035 8.443 1.00 1.00 C ATOM 640 CE LYS A 41 26.791 45.563 8.401 1.00 1.00 C ATOM 641 NZ LYS A 41 26.498 46.130 9.736 1.00 1.00 N ATOM 0 H LYS A 41 24.938 42.110 9.822 1.00 1.00 H new ATOM 0 HA LYS A 41 27.365 41.128 8.554 1.00 1.00 H new ATOM 0 HB2 LYS A 41 26.650 42.817 10.907 1.00 1.00 H new ATOM 0 HB3 LYS A 41 28.225 42.051 10.860 1.00 1.00 H new ATOM 0 HG2 LYS A 41 28.376 44.270 9.823 1.00 1.00 H new ATOM 0 HG3 LYS A 41 28.644 43.043 8.601 1.00 1.00 H new ATOM 0 HD2 LYS A 41 26.777 43.638 7.429 1.00 1.00 H new ATOM 0 HD3 LYS A 41 25.786 43.714 8.872 1.00 1.00 H new ATOM 0 HE2 LYS A 41 27.778 45.888 8.070 1.00 1.00 H new ATOM 0 HE3 LYS A 41 26.071 45.939 7.674 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 25.820 46.912 9.640 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 26.091 45.392 10.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 27.377 46.485 10.163 1.00 1.00 H new ATOM 654 N GLU A 42 27.629 38.944 9.548 1.00 1.00 N ATOM 655 CA GLU A 42 27.853 37.627 10.120 1.00 1.00 C ATOM 656 C GLU A 42 28.920 37.698 11.214 1.00 1.00 C ATOM 657 O GLU A 42 30.079 37.359 10.978 1.00 1.00 O ATOM 658 CB GLU A 42 28.243 36.618 9.038 1.00 1.00 C ATOM 659 CG GLU A 42 29.618 36.946 8.453 1.00 1.00 C ATOM 660 CD GLU A 42 29.694 36.553 6.976 1.00 1.00 C ATOM 661 OE1 GLU A 42 29.862 37.424 6.110 1.00 1.00 O ATOM 662 OE2 GLU A 42 29.573 35.290 6.742 1.00 1.00 O ATOM 0 H GLU A 42 28.030 39.080 8.620 1.00 1.00 H new ATOM 0 HA GLU A 42 26.921 37.285 10.570 1.00 1.00 H new ATOM 0 HB2 GLU A 42 28.254 35.613 9.460 1.00 1.00 H new ATOM 0 HB3 GLU A 42 27.496 36.623 8.245 1.00 1.00 H new ATOM 0 HG2 GLU A 42 29.818 38.012 8.560 1.00 1.00 H new ATOM 0 HG3 GLU A 42 30.391 36.419 9.013 1.00 1.00 H new ATOM 670 N GLY A 43 28.492 38.140 12.387 1.00 1.00 N ATOM 671 CA GLY A 43 29.396 38.260 13.518 1.00 1.00 C ATOM 672 C GLY A 43 28.659 38.771 14.758 1.00 1.00 C ATOM 673 O GLY A 43 28.489 38.036 15.730 1.00 1.00 O ATOM 0 H GLY A 43 27.530 38.420 12.579 1.00 1.00 H new ATOM 0 HA2 GLY A 43 29.847 37.291 13.732 1.00 1.00 H new ATOM 0 HA3 GLY A 43 30.209 38.941 13.267 1.00 1.00 H new ATOM 677 N HIS A 44 28.242 40.026 14.683 1.00 1.00 N ATOM 678 CA HIS A 44 27.527 40.644 15.787 1.00 1.00 C ATOM 679 C HIS A 44 26.029 40.364 15.650 1.00 1.00 C ATOM 680 O HIS A 44 25.584 39.832 14.634 1.00 1.00 O ATOM 681 CB HIS A 44 27.846 42.138 15.873 1.00 1.00 C ATOM 682 CG HIS A 44 27.095 42.984 14.872 1.00 1.00 C ATOM 683 ND1 HIS A 44 27.704 43.559 13.770 1.00 1.00 N ATOM 684 CD2 HIS A 44 25.781 43.345 14.818 1.00 1.00 C ATOM 685 CE1 HIS A 44 26.788 44.235 13.092 1.00 1.00 C ATOM 686 NE2 HIS A 44 25.597 44.101 13.743 1.00 1.00 N ATOM 0 H HIS A 44 28.385 40.632 13.875 1.00 1.00 H new ATOM 0 HA HIS A 44 27.858 40.207 16.729 1.00 1.00 H new ATOM 0 HB2 HIS A 44 27.615 42.491 16.878 1.00 1.00 H new ATOM 0 HB3 HIS A 44 28.916 42.280 15.723 1.00 1.00 H new ATOM 0 HD2 HIS A 44 25.019 43.063 15.530 1.00 1.00 H new ATOM 0 HE1 HIS A 44 26.955 44.794 12.183 1.00 1.00 H new ATOM 0 HE2 HIS A 44 24.711 44.514 13.452 1.00 1.00 H new ATOM 694 N GLN A 45 25.293 40.736 16.687 1.00 1.00 N ATOM 695 CA GLN A 45 23.854 40.532 16.694 1.00 1.00 C ATOM 696 C GLN A 45 23.135 41.833 17.056 1.00 1.00 C ATOM 697 O GLN A 45 23.778 42.841 17.344 1.00 1.00 O ATOM 698 CB GLN A 45 23.465 39.405 17.653 1.00 1.00 C ATOM 699 CG GLN A 45 24.346 39.421 18.904 1.00 1.00 C ATOM 700 CD GLN A 45 23.650 38.723 20.074 1.00 1.00 C ATOM 701 OE1 GLN A 45 22.603 39.137 20.543 1.00 1.00 O ATOM 702 NE2 GLN A 45 24.289 37.644 20.518 1.00 1.00 N ATOM 0 H GLN A 45 25.666 41.177 17.528 1.00 1.00 H new ATOM 0 HA GLN A 45 23.544 40.235 15.692 1.00 1.00 H new ATOM 0 HB2 GLN A 45 22.419 39.511 17.939 1.00 1.00 H new ATOM 0 HB3 GLN A 45 23.561 38.444 17.148 1.00 1.00 H new ATOM 0 HG2 GLN A 45 25.294 38.926 18.692 1.00 1.00 H new ATOM 0 HG3 GLN A 45 24.578 40.451 19.176 1.00 1.00 H new ATOM 0 HE21 GLN A 45 25.162 37.352 20.080 1.00 1.00 H new ATOM 0 HE22 GLN A 45 23.905 37.109 21.297 1.00 1.00 H new ATOM 711 N MET A 46 21.812 41.768 17.030 1.00 1.00 N ATOM 712 CA MET A 46 20.999 42.928 17.353 1.00 1.00 C ATOM 713 C MET A 46 21.337 43.464 18.745 1.00 1.00 C ATOM 714 O MET A 46 21.383 44.676 18.953 1.00 1.00 O ATOM 715 CB MET A 46 19.519 42.546 17.298 1.00 1.00 C ATOM 716 CG MET A 46 18.632 43.792 17.255 1.00 1.00 C ATOM 717 SD MET A 46 17.907 44.080 18.861 1.00 1.00 S ATOM 718 CE MET A 46 16.816 42.671 18.965 1.00 1.00 C ATOM 0 H MET A 46 21.283 40.930 16.790 1.00 1.00 H new ATOM 0 HA MET A 46 21.209 43.710 16.623 1.00 1.00 H new ATOM 0 HB2 MET A 46 19.331 41.931 16.418 1.00 1.00 H new ATOM 0 HB3 MET A 46 19.263 41.943 18.169 1.00 1.00 H new ATOM 0 HG2 MET A 46 19.221 44.658 16.952 1.00 1.00 H new ATOM 0 HG3 MET A 46 17.847 43.664 16.510 1.00 1.00 H new ATOM 0 HE1 MET A 46 15.956 42.922 19.586 1.00 1.00 H new ATOM 0 HE2 MET A 46 16.476 42.400 17.966 1.00 1.00 H new ATOM 0 HE3 MET A 46 17.349 41.830 19.407 1.00 1.00 H new ATOM 728 N LYS A 47 21.565 42.536 19.663 1.00 1.00 N ATOM 729 CA LYS A 47 21.897 42.901 21.029 1.00 1.00 C ATOM 730 C LYS A 47 23.257 43.602 21.050 1.00 1.00 C ATOM 731 O LYS A 47 23.588 44.293 22.011 1.00 1.00 O ATOM 732 CB LYS A 47 21.823 41.676 21.944 1.00 1.00 C ATOM 733 CG LYS A 47 21.884 42.086 23.416 1.00 1.00 C ATOM 734 CD LYS A 47 21.347 40.974 24.319 1.00 1.00 C ATOM 735 CE LYS A 47 20.754 41.550 25.605 1.00 1.00 C ATOM 736 NZ LYS A 47 19.889 40.550 26.270 1.00 1.00 N ATOM 0 H LYS A 47 21.526 41.532 19.487 1.00 1.00 H new ATOM 0 HA LYS A 47 21.167 43.609 21.422 1.00 1.00 H new ATOM 0 HB2 LYS A 47 20.899 41.130 21.753 1.00 1.00 H new ATOM 0 HB3 LYS A 47 22.646 40.998 21.717 1.00 1.00 H new ATOM 0 HG2 LYS A 47 22.913 42.316 23.690 1.00 1.00 H new ATOM 0 HG3 LYS A 47 21.302 42.995 23.568 1.00 1.00 H new ATOM 0 HD2 LYS A 47 20.585 40.404 23.787 1.00 1.00 H new ATOM 0 HD3 LYS A 47 22.151 40.280 24.564 1.00 1.00 H new ATOM 0 HE2 LYS A 47 21.556 41.852 26.279 1.00 1.00 H new ATOM 0 HE3 LYS A 47 20.176 42.445 25.377 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 19.494 40.957 27.142 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 19.113 40.282 25.631 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 20.451 39.707 26.505 1.00 1.00 H new ATOM 749 N ASP A 48 24.007 43.399 19.977 1.00 1.00 N ATOM 750 CA ASP A 48 25.324 44.003 19.859 1.00 1.00 C ATOM 751 C ASP A 48 25.370 44.873 18.602 1.00 1.00 C ATOM 752 O ASP A 48 26.448 45.229 18.129 1.00 1.00 O ATOM 753 CB ASP A 48 26.411 42.934 19.736 1.00 1.00 C ATOM 754 CG ASP A 48 27.755 43.302 20.368 1.00 1.00 C ATOM 755 OD1 ASP A 48 28.193 44.461 20.309 1.00 1.00 O ATOM 756 OD2 ASP A 48 28.368 42.328 20.951 1.00 1.00 O ATOM 0 H ASP A 48 23.728 42.825 19.181 1.00 1.00 H new ATOM 0 HA ASP A 48 25.504 44.598 20.754 1.00 1.00 H new ATOM 0 HB2 ASP A 48 26.049 42.015 20.197 1.00 1.00 H new ATOM 0 HB3 ASP A 48 26.570 42.719 18.679 1.00 1.00 H new ATOM 762 N CYS A 49 24.187 45.190 18.096 1.00 1.00 N ATOM 763 CA CYS A 49 24.080 46.012 16.902 1.00 1.00 C ATOM 764 C CYS A 49 24.042 47.480 17.331 1.00 1.00 C ATOM 765 O CYS A 49 23.051 47.940 17.896 1.00 1.00 O ATOM 766 CB CYS A 49 22.859 45.631 16.062 1.00 1.00 C ATOM 767 SG CYS A 49 22.851 46.588 14.502 1.00 1.00 S ATOM 0 H CYS A 49 23.295 44.893 18.491 1.00 1.00 H new ATOM 0 HA CYS A 49 24.947 45.844 16.262 1.00 1.00 H new ATOM 0 HB2 CYS A 49 22.876 44.563 15.843 1.00 1.00 H new ATOM 0 HB3 CYS A 49 21.945 45.827 16.623 1.00 1.00 H new ATOM 0 HG CYS A 49 22.776 45.772 13.493 1.00 1.00 H new