USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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= 1.4 USER MOD Set 1.2: A 39 CYS SG : rot -65:sc= -2.72 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -5.13! C(o=-6.3!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 113:sc= 0.159 USER MOD Set 2.1: A 15 CYS SG : rot 164:sc= -2.62 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.606 K(o=-16,f=-17) USER MOD Set 2.3: A 18 CYS SG : rot -58:sc= -3.05 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -8.83! C(o=-16!,f=-22!) USER MOD Set 2.5: A 28 CYS SG : rot -120:sc= -1.25 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0336 (180deg=-0.327) 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= 0.843 K(o=0.84,f=-0.69) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.245 F(o=-1.2,f=-0.25) USER MOD Single : A 46 MET CE :methyl -148:sc= -0.264 (180deg=-0.841) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -2.654 0.745 5.534 1.00 1.00 N ATOM 210 CA VAL A 13 -3.854 0.948 6.327 1.00 1.00 C ATOM 211 C VAL A 13 -3.907 2.402 6.800 1.00 1.00 C ATOM 212 O VAL A 13 -3.045 3.206 6.447 1.00 1.00 O ATOM 213 CB VAL A 13 -3.897 -0.058 7.479 1.00 1.00 C ATOM 214 CG1 VAL A 13 -3.684 -1.484 6.969 1.00 1.00 C ATOM 215 CG2 VAL A 13 -2.870 0.298 8.556 1.00 1.00 C ATOM 0 HA VAL A 13 -4.745 0.769 5.725 1.00 1.00 H new ATOM 0 HB VAL A 13 -4.888 -0.008 7.931 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.719 -2.179 7.808 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -4.468 -1.736 6.255 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -2.712 -1.554 6.480 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -2.921 -0.433 9.363 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -1.870 0.290 8.122 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -3.086 1.291 8.951 1.00 1.00 H new ATOM 225 N LYS A 14 -4.927 2.696 7.593 1.00 1.00 N ATOM 226 CA LYS A 14 -5.103 4.039 8.119 1.00 1.00 C ATOM 227 C LYS A 14 -5.686 3.957 9.531 1.00 1.00 C ATOM 228 O LYS A 14 -6.622 3.199 9.777 1.00 1.00 O ATOM 229 CB LYS A 14 -5.940 4.886 7.157 1.00 1.00 C ATOM 230 CG LYS A 14 -7.282 4.213 6.859 1.00 1.00 C ATOM 231 CD LYS A 14 -8.031 4.950 5.748 1.00 1.00 C ATOM 232 CE LYS A 14 -9.534 4.676 5.824 1.00 1.00 C ATOM 233 NZ LYS A 14 -10.126 5.360 6.996 1.00 1.00 N ATOM 0 H LYS A 14 -5.640 2.027 7.884 1.00 1.00 H new ATOM 0 HA LYS A 14 -4.141 4.545 8.199 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -6.112 5.872 7.590 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -5.391 5.037 6.228 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -7.116 3.177 6.565 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -7.892 4.194 7.762 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.849 6.021 5.831 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -7.649 4.636 4.777 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -10.019 5.020 4.911 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -9.711 3.603 5.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -11.144 5.502 6.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -9.986 4.777 7.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -9.664 6.282 7.129 1.00 1.00 H new ATOM 246 N CYS A 15 -5.107 4.749 10.422 1.00 1.00 N ATOM 247 CA CYS A 15 -5.557 4.775 11.804 1.00 1.00 C ATOM 248 C CYS A 15 -6.810 5.649 11.884 1.00 1.00 C ATOM 249 O CYS A 15 -6.757 6.845 11.600 1.00 1.00 O ATOM 250 CB CYS A 15 -4.457 5.266 12.748 1.00 1.00 C ATOM 251 SG CYS A 15 -5.097 5.359 14.459 1.00 1.00 S ATOM 0 H CYS A 15 -4.331 5.377 10.214 1.00 1.00 H new ATOM 0 HA CYS A 15 -5.799 3.763 12.130 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -3.603 4.590 12.707 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -4.104 6.247 12.429 1.00 1.00 H new ATOM 0 HG CYS A 15 -4.101 5.437 15.291 1.00 1.00 H new ATOM 256 N PHE A 16 -7.909 5.019 12.273 1.00 1.00 N ATOM 257 CA PHE A 16 -9.173 5.724 12.394 1.00 1.00 C ATOM 258 C PHE A 16 -9.274 6.440 13.743 1.00 1.00 C ATOM 259 O PHE A 16 -10.337 6.943 14.104 1.00 1.00 O ATOM 260 CB PHE A 16 -10.282 4.674 12.304 1.00 1.00 C ATOM 261 CG PHE A 16 -11.572 5.185 11.661 1.00 1.00 C ATOM 262 CD1 PHE A 16 -11.519 5.901 10.505 1.00 1.00 C ATOM 263 CD2 PHE A 16 -12.773 4.924 12.244 1.00 1.00 C ATOM 264 CE1 PHE A 16 -12.717 6.375 9.908 1.00 1.00 C ATOM 265 CE2 PHE A 16 -13.971 5.398 11.647 1.00 1.00 C ATOM 266 CZ PHE A 16 -13.917 6.114 10.492 1.00 1.00 C ATOM 0 H PHE A 16 -7.950 4.027 12.508 1.00 1.00 H new ATOM 0 HA PHE A 16 -9.258 6.473 11.607 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -9.916 3.822 11.732 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -10.507 4.311 13.307 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -10.566 6.109 10.042 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -12.815 4.356 13.162 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -12.675 6.943 8.990 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -14.924 5.190 12.110 1.00 1.00 H new ATOM 0 HZ PHE A 16 -14.828 6.476 10.038 1.00 1.00 H new ATOM 276 N ASN A 17 -8.154 6.463 14.450 1.00 1.00 N ATOM 277 CA ASN A 17 -8.103 7.109 15.750 1.00 1.00 C ATOM 278 C ASN A 17 -7.483 8.500 15.600 1.00 1.00 C ATOM 279 O ASN A 17 -8.046 9.488 16.068 1.00 1.00 O ATOM 280 CB ASN A 17 -7.240 6.310 16.729 1.00 1.00 C ATOM 281 CG ASN A 17 -7.563 6.684 18.177 1.00 1.00 C ATOM 282 OD1 ASN A 17 -8.229 7.667 18.457 1.00 1.00 O ATOM 283 ND2 ASN A 17 -7.055 5.848 19.078 1.00 1.00 N ATOM 0 H ASN A 17 -7.275 6.044 14.147 1.00 1.00 H new ATOM 0 HA ASN A 17 -9.121 7.172 16.135 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -7.407 5.243 16.579 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -6.186 6.499 16.528 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -7.214 6.011 20.072 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -6.506 5.043 18.775 1.00 1.00 H new ATOM 290 N CYS A 18 -6.332 8.532 14.945 1.00 1.00 N ATOM 291 CA CYS A 18 -5.630 9.786 14.728 1.00 1.00 C ATOM 292 C CYS A 18 -5.962 10.284 13.320 1.00 1.00 C ATOM 293 O CYS A 18 -6.135 11.483 13.107 1.00 1.00 O ATOM 294 CB CYS A 18 -4.122 9.633 14.938 1.00 1.00 C ATOM 295 SG CYS A 18 -3.522 8.122 14.097 1.00 1.00 S ATOM 0 H CYS A 18 -5.868 7.710 14.558 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.960 10.523 15.461 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -3.602 10.507 14.547 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -3.899 9.579 16.004 1.00 1.00 H new ATOM 0 HG CYS A 18 -4.158 7.087 14.560 1.00 1.00 H new ATOM 300 N GLY A 19 -6.042 9.339 12.395 1.00 1.00 N ATOM 301 CA GLY A 19 -6.350 9.667 11.014 1.00 1.00 C ATOM 302 C GLY A 19 -5.101 9.573 10.136 1.00 1.00 C ATOM 303 O GLY A 19 -5.143 9.907 8.953 1.00 1.00 O ATOM 0 H GLY A 19 -5.899 8.345 12.575 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -7.115 8.988 10.637 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -6.762 10.675 10.959 1.00 1.00 H new ATOM 307 N LYS A 20 -4.019 9.117 10.749 1.00 1.00 N ATOM 308 CA LYS A 20 -2.760 8.974 10.038 1.00 1.00 C ATOM 309 C LYS A 20 -2.791 7.690 9.206 1.00 1.00 C ATOM 310 O LYS A 20 -3.626 6.817 9.437 1.00 1.00 O ATOM 311 CB LYS A 20 -1.582 9.048 11.012 1.00 1.00 C ATOM 312 CG LYS A 20 -1.350 10.484 11.484 1.00 1.00 C ATOM 313 CD LYS A 20 0.104 10.692 11.913 1.00 1.00 C ATOM 314 CE LYS A 20 0.355 12.147 12.315 1.00 1.00 C ATOM 315 NZ LYS A 20 1.800 12.384 12.526 1.00 1.00 N ATOM 0 H LYS A 20 -3.988 8.842 11.731 1.00 1.00 H new ATOM 0 HA LYS A 20 -2.620 9.801 9.342 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -1.775 8.406 11.871 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -0.681 8.671 10.528 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -1.599 11.179 10.682 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -2.015 10.708 12.318 1.00 1.00 H new ATOM 0 HD2 LYS A 20 0.337 10.034 12.750 1.00 1.00 H new ATOM 0 HD3 LYS A 20 0.771 10.417 11.096 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -0.020 12.815 11.539 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -0.195 12.378 13.227 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 1.953 13.376 12.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 2.147 11.760 13.282 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 2.317 12.183 11.646 1.00 1.00 H new ATOM 328 N GLU A 21 -1.871 7.616 8.256 1.00 1.00 N ATOM 329 CA GLU A 21 -1.782 6.454 7.389 1.00 1.00 C ATOM 330 C GLU A 21 -0.541 5.628 7.733 1.00 1.00 C ATOM 331 O GLU A 21 0.547 6.177 7.900 1.00 1.00 O ATOM 332 CB GLU A 21 -1.775 6.867 5.916 1.00 1.00 C ATOM 333 CG GLU A 21 -0.366 7.255 5.463 1.00 1.00 C ATOM 334 CD GLU A 21 -0.376 7.775 4.024 1.00 1.00 C ATOM 335 OE1 GLU A 21 0.057 8.909 3.771 1.00 1.00 O ATOM 336 OE2 GLU A 21 -0.855 6.955 3.151 1.00 1.00 O ATOM 0 H GLU A 21 -1.180 8.342 8.068 1.00 1.00 H new ATOM 0 HA GLU A 21 -2.664 5.835 7.554 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -2.145 6.046 5.302 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -2.453 7.707 5.767 1.00 1.00 H new ATOM 0 HG2 GLU A 21 0.035 8.020 6.127 1.00 1.00 H new ATOM 0 HG3 GLU A 21 0.294 6.391 5.537 1.00 1.00 H new ATOM 344 N GLY A 22 -0.746 4.323 7.830 1.00 1.00 N ATOM 345 CA GLY A 22 0.343 3.416 8.151 1.00 1.00 C ATOM 346 C GLY A 22 -0.072 2.424 9.239 1.00 1.00 C ATOM 347 O GLY A 22 0.226 1.234 9.146 1.00 1.00 O ATOM 0 H GLY A 22 -1.650 3.872 7.692 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.645 2.873 7.255 1.00 1.00 H new ATOM 0 HA3 GLY A 22 1.210 3.986 8.485 1.00 1.00 H new ATOM 351 N HIS A 23 -0.752 2.951 10.247 1.00 1.00 N ATOM 352 CA HIS A 23 -1.211 2.127 11.352 1.00 1.00 C ATOM 353 C HIS A 23 -2.739 2.171 11.425 1.00 1.00 C ATOM 354 O HIS A 23 -3.374 2.977 10.747 1.00 1.00 O ATOM 355 CB HIS A 23 -0.543 2.552 12.661 1.00 1.00 C ATOM 356 CG HIS A 23 -1.077 3.844 13.231 1.00 1.00 C ATOM 357 ND1 HIS A 23 -0.719 5.086 12.736 1.00 1.00 N ATOM 358 CD2 HIS A 23 -1.944 4.074 14.258 1.00 1.00 C ATOM 359 CE1 HIS A 23 -1.349 6.015 13.442 1.00 1.00 C ATOM 360 NE2 HIS A 23 -2.107 5.385 14.385 1.00 1.00 N ATOM 0 H HIS A 23 -0.996 3.939 10.321 1.00 1.00 H new ATOM 0 HA HIS A 23 -0.919 1.090 11.183 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -0.674 1.760 13.398 1.00 1.00 H new ATOM 0 HB3 HIS A 23 0.529 2.656 12.493 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -0.079 5.257 11.960 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -2.418 3.317 14.865 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -1.275 7.083 13.296 1.00 1.00 H new ATOM 368 N ILE A 24 -3.285 1.293 12.253 1.00 1.00 N ATOM 369 CA ILE A 24 -4.727 1.221 12.423 1.00 1.00 C ATOM 370 C ILE A 24 -5.097 1.732 13.817 1.00 1.00 C ATOM 371 O ILE A 24 -4.225 1.931 14.661 1.00 1.00 O ATOM 372 CB ILE A 24 -5.231 -0.194 12.133 1.00 1.00 C ATOM 373 CG1 ILE A 24 -4.330 -1.242 12.790 1.00 1.00 C ATOM 374 CG2 ILE A 24 -5.377 -0.426 10.628 1.00 1.00 C ATOM 375 CD1 ILE A 24 -5.017 -2.609 12.829 1.00 1.00 C ATOM 0 H ILE A 24 -2.755 0.625 12.814 1.00 1.00 H new ATOM 0 HA ILE A 24 -5.229 1.867 11.702 1.00 1.00 H new ATOM 0 HB ILE A 24 -6.223 -0.301 12.573 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -3.393 -1.318 12.239 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -4.080 -0.928 13.803 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -5.737 -1.439 10.449 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -6.089 0.290 10.217 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -4.409 -0.294 10.144 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -4.355 -3.335 13.301 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.942 -2.535 13.401 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -5.244 -2.931 11.813 1.00 1.00 H new ATOM 387 N ALA A 25 -6.392 1.929 14.015 1.00 1.00 N ATOM 388 CA ALA A 25 -6.889 2.413 15.292 1.00 1.00 C ATOM 389 C ALA A 25 -6.525 1.411 16.389 1.00 1.00 C ATOM 390 O ALA A 25 -6.101 1.801 17.476 1.00 1.00 O ATOM 391 CB ALA A 25 -8.397 2.650 15.197 1.00 1.00 C ATOM 0 H ALA A 25 -7.112 1.762 13.312 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.425 3.365 15.548 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -8.769 3.013 16.155 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -8.601 3.391 14.424 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.897 1.715 14.944 1.00 1.00 H new ATOM 397 N LYS A 26 -6.703 0.138 16.066 1.00 1.00 N ATOM 398 CA LYS A 26 -6.398 -0.923 17.011 1.00 1.00 C ATOM 399 C LYS A 26 -4.904 -0.897 17.336 1.00 1.00 C ATOM 400 O LYS A 26 -4.474 -1.459 18.342 1.00 1.00 O ATOM 401 CB LYS A 26 -6.888 -2.271 16.478 1.00 1.00 C ATOM 402 CG LYS A 26 -6.716 -3.371 17.528 1.00 1.00 C ATOM 403 CD LYS A 26 -5.537 -4.282 17.180 1.00 1.00 C ATOM 404 CE LYS A 26 -6.021 -5.583 16.538 1.00 1.00 C ATOM 405 NZ LYS A 26 -5.202 -6.726 17.002 1.00 1.00 N ATOM 0 H LYS A 26 -7.054 -0.182 15.164 1.00 1.00 H new ATOM 0 HA LYS A 26 -6.931 -0.763 17.948 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -7.938 -2.194 16.195 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -6.333 -2.533 15.577 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -6.556 -2.921 18.508 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -7.630 -3.962 17.594 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -4.862 -3.765 16.498 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -4.968 -4.507 18.082 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -7.068 -5.752 16.790 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -5.963 -5.503 15.452 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -5.544 -7.601 16.557 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -4.208 -6.570 16.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -5.278 -6.811 18.036 1.00 1.00 H new ATOM 418 N ASN A 27 -4.153 -0.238 16.466 1.00 1.00 N ATOM 419 CA ASN A 27 -2.715 -0.132 16.648 1.00 1.00 C ATOM 420 C ASN A 27 -2.335 1.341 16.815 1.00 1.00 C ATOM 421 O ASN A 27 -1.253 1.757 16.401 1.00 1.00 O ATOM 422 CB ASN A 27 -1.964 -0.679 15.433 1.00 1.00 C ATOM 423 CG ASN A 27 -0.589 -1.218 15.835 1.00 1.00 C ATOM 424 OD1 ASN A 27 -0.313 -2.404 15.763 1.00 1.00 O ATOM 425 ND2 ASN A 27 0.254 -0.282 16.262 1.00 1.00 N ATOM 0 H ASN A 27 -4.513 0.228 15.633 1.00 1.00 H new ATOM 0 HA ASN A 27 -2.443 -0.711 17.530 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -2.548 -1.473 14.967 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -1.846 0.109 14.689 1.00 1.00 H new ATOM 0 HD21 ASN A 27 1.197 -0.540 16.554 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.042 0.693 16.297 1.00 1.00 H new ATOM 432 N CYS A 28 -3.244 2.089 17.421 1.00 1.00 N ATOM 433 CA CYS A 28 -3.018 3.506 17.648 1.00 1.00 C ATOM 434 C CYS A 28 -2.206 3.663 18.935 1.00 1.00 C ATOM 435 O CYS A 28 -2.663 3.283 20.012 1.00 1.00 O ATOM 436 CB CYS A 28 -4.332 4.288 17.704 1.00 1.00 C ATOM 437 SG CYS A 28 -3.989 6.079 17.854 1.00 1.00 S ATOM 0 H CYS A 28 -4.140 1.740 17.762 1.00 1.00 H new ATOM 0 HA CYS A 28 -2.458 3.925 16.812 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -4.918 4.096 16.805 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -4.929 3.952 18.552 1.00 1.00 H new ATOM 0 HG CYS A 28 -4.518 6.532 18.952 1.00 1.00 H new ATOM 561 N CYS A 36 11.830 6.235 22.116 1.00 1.00 N ATOM 562 CA CYS A 36 12.957 5.400 22.495 1.00 1.00 C ATOM 563 C CYS A 36 14.136 5.742 21.582 1.00 1.00 C ATOM 564 O CYS A 36 14.078 5.513 20.375 1.00 1.00 O ATOM 565 CB CYS A 36 12.603 3.913 22.438 1.00 1.00 C ATOM 566 SG CYS A 36 13.947 2.921 23.187 1.00 1.00 S ATOM 0 HA CYS A 36 13.231 5.601 23.531 1.00 1.00 H new ATOM 0 HB2 CYS A 36 11.668 3.733 22.968 1.00 1.00 H new ATOM 0 HB3 CYS A 36 12.447 3.607 21.403 1.00 1.00 H new ATOM 0 HG CYS A 36 13.969 3.120 24.471 1.00 1.00 H new ATOM 571 N TRP A 37 15.179 6.285 22.193 1.00 1.00 N ATOM 572 CA TRP A 37 16.370 6.660 21.451 1.00 1.00 C ATOM 573 C TRP A 37 17.328 5.467 21.458 1.00 1.00 C ATOM 574 O TRP A 37 18.504 5.609 21.130 1.00 1.00 O ATOM 575 CB TRP A 37 16.996 7.933 22.025 1.00 1.00 C ATOM 576 CG TRP A 37 17.434 8.944 20.964 1.00 1.00 C ATOM 577 CD1 TRP A 37 18.603 9.593 20.877 1.00 1.00 C ATOM 578 CD2 TRP A 37 16.657 9.398 19.836 1.00 1.00 C ATOM 579 NE1 TRP A 37 18.637 10.430 19.779 1.00 1.00 N ATOM 580 CE2 TRP A 37 17.416 10.307 19.127 1.00 1.00 C ATOM 581 CE3 TRP A 37 15.357 9.053 19.429 1.00 1.00 C ATOM 582 CZ2 TRP A 37 16.960 10.946 17.967 1.00 1.00 C ATOM 583 CZ3 TRP A 37 14.916 9.700 18.268 1.00 1.00 C ATOM 584 CH2 TRP A 37 15.667 10.617 17.542 1.00 1.00 C ATOM 0 H TRP A 37 15.223 6.474 23.194 1.00 1.00 H new ATOM 0 HA TRP A 37 16.120 6.899 20.417 1.00 1.00 H new ATOM 0 HB2 TRP A 37 16.278 8.410 22.692 1.00 1.00 H new ATOM 0 HB3 TRP A 37 17.860 7.660 22.630 1.00 1.00 H new ATOM 0 HD1 TRP A 37 19.417 9.476 21.578 1.00 1.00 H new ATOM 0 HE1 TRP A 37 19.414 11.028 19.499 1.00 1.00 H new ATOM 0 HE3 TRP A 37 14.746 8.345 19.969 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 17.573 11.654 17.429 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 13.923 9.470 17.912 1.00 1.00 H new ATOM 0 HH2 TRP A 37 15.255 11.074 16.654 1.00 1.00 H new ATOM 595 N LYS A 38 16.787 4.318 21.836 1.00 1.00 N ATOM 596 CA LYS A 38 17.579 3.101 21.891 1.00 1.00 C ATOM 597 C LYS A 38 17.218 2.208 20.702 1.00 1.00 C ATOM 598 O LYS A 38 18.098 1.648 20.051 1.00 1.00 O ATOM 599 CB LYS A 38 17.413 2.414 23.248 1.00 1.00 C ATOM 600 CG LYS A 38 18.572 1.454 23.522 1.00 1.00 C ATOM 601 CD LYS A 38 19.310 1.837 24.806 1.00 1.00 C ATOM 602 CE LYS A 38 20.431 2.837 24.517 1.00 1.00 C ATOM 603 NZ LYS A 38 19.924 4.225 24.611 1.00 1.00 N ATOM 0 H LYS A 38 15.810 4.204 22.107 1.00 1.00 H new ATOM 0 HA LYS A 38 18.640 3.334 21.805 1.00 1.00 H new ATOM 0 HB2 LYS A 38 17.364 3.165 24.036 1.00 1.00 H new ATOM 0 HB3 LYS A 38 16.470 1.867 23.270 1.00 1.00 H new ATOM 0 HG2 LYS A 38 18.193 0.436 23.606 1.00 1.00 H new ATOM 0 HG3 LYS A 38 19.266 1.467 22.682 1.00 1.00 H new ATOM 0 HD2 LYS A 38 18.607 2.269 25.518 1.00 1.00 H new ATOM 0 HD3 LYS A 38 19.726 0.943 25.271 1.00 1.00 H new ATOM 0 HE2 LYS A 38 21.247 2.693 25.225 1.00 1.00 H new ATOM 0 HE3 LYS A 38 20.838 2.659 23.522 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 20.697 4.891 24.412 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 19.161 4.364 23.918 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 19.557 4.396 25.569 1.00 1.00 H new ATOM 616 N CYS A 39 15.920 2.105 20.454 1.00 1.00 N ATOM 617 CA CYS A 39 15.432 1.290 19.354 1.00 1.00 C ATOM 618 C CYS A 39 14.919 2.224 18.256 1.00 1.00 C ATOM 619 O CYS A 39 14.861 1.841 17.088 1.00 1.00 O ATOM 620 CB CYS A 39 14.355 0.305 19.815 1.00 1.00 C ATOM 621 SG CYS A 39 13.002 1.205 20.657 1.00 1.00 S ATOM 0 H CYS A 39 15.192 2.572 20.995 1.00 1.00 H new ATOM 0 HA CYS A 39 16.245 0.680 18.960 1.00 1.00 H new ATOM 0 HB2 CYS A 39 13.961 -0.242 18.959 1.00 1.00 H new ATOM 0 HB3 CYS A 39 14.789 -0.431 20.492 1.00 1.00 H new ATOM 0 HG CYS A 39 13.455 1.747 21.748 1.00 1.00 H new ATOM 626 N GLY A 40 14.559 3.430 18.669 1.00 1.00 N ATOM 627 CA GLY A 40 14.053 4.421 17.735 1.00 1.00 C ATOM 628 C GLY A 40 12.538 4.292 17.565 1.00 1.00 C ATOM 629 O GLY A 40 11.974 4.792 16.594 1.00 1.00 O ATOM 0 H GLY A 40 14.608 3.743 19.638 1.00 1.00 H new ATOM 0 HA2 GLY A 40 14.298 5.421 18.092 1.00 1.00 H new ATOM 0 HA3 GLY A 40 14.543 4.299 16.769 1.00 1.00 H new ATOM 633 N LYS A 41 11.923 3.618 18.526 1.00 1.00 N ATOM 634 CA LYS A 41 10.484 3.417 18.496 1.00 1.00 C ATOM 635 C LYS A 41 9.796 4.578 19.217 1.00 1.00 C ATOM 636 O LYS A 41 9.927 4.724 20.431 1.00 1.00 O ATOM 637 CB LYS A 41 10.124 2.042 19.061 1.00 1.00 C ATOM 638 CG LYS A 41 8.966 1.415 18.282 1.00 1.00 C ATOM 639 CD LYS A 41 8.561 0.070 18.888 1.00 1.00 C ATOM 640 CE LYS A 41 9.183 -1.091 18.110 1.00 1.00 C ATOM 641 NZ LYS A 41 8.230 -2.220 18.014 1.00 1.00 N ATOM 0 H LYS A 41 12.395 3.204 19.330 1.00 1.00 H new ATOM 0 HA LYS A 41 10.120 3.419 17.469 1.00 1.00 H new ATOM 0 HB2 LYS A 41 10.994 1.387 19.016 1.00 1.00 H new ATOM 0 HB3 LYS A 41 9.851 2.137 20.112 1.00 1.00 H new ATOM 0 HG2 LYS A 41 8.112 2.092 18.287 1.00 1.00 H new ATOM 0 HG3 LYS A 41 9.257 1.276 17.241 1.00 1.00 H new ATOM 0 HD2 LYS A 41 8.879 0.026 19.930 1.00 1.00 H new ATOM 0 HD3 LYS A 41 7.475 -0.024 18.882 1.00 1.00 H new ATOM 0 HE2 LYS A 41 9.463 -0.758 17.111 1.00 1.00 H new ATOM 0 HE3 LYS A 41 10.097 -1.420 18.605 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 8.668 -3.000 17.483 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 7.983 -2.548 18.970 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 7.369 -1.907 17.522 1.00 1.00 H new ATOM 654 N GLU A 42 9.077 5.373 18.438 1.00 1.00 N ATOM 655 CA GLU A 42 8.368 6.516 18.987 1.00 1.00 C ATOM 656 C GLU A 42 7.127 6.053 19.754 1.00 1.00 C ATOM 657 O GLU A 42 6.088 5.783 19.154 1.00 1.00 O ATOM 658 CB GLU A 42 7.993 7.510 17.886 1.00 1.00 C ATOM 659 CG GLU A 42 7.167 6.829 16.792 1.00 1.00 C ATOM 660 CD GLU A 42 7.917 6.828 15.459 1.00 1.00 C ATOM 661 OE1 GLU A 42 8.140 5.758 14.874 1.00 1.00 O ATOM 662 OE2 GLU A 42 8.272 7.992 15.032 1.00 1.00 O ATOM 0 H GLU A 42 8.970 5.248 17.431 1.00 1.00 H new ATOM 0 HA GLU A 42 9.031 7.029 19.683 1.00 1.00 H new ATOM 0 HB2 GLU A 42 7.425 8.336 18.314 1.00 1.00 H new ATOM 0 HB3 GLU A 42 8.898 7.936 17.452 1.00 1.00 H new ATOM 0 HG2 GLU A 42 6.941 5.804 17.087 1.00 1.00 H new ATOM 0 HG3 GLU A 42 6.214 7.345 16.677 1.00 1.00 H new ATOM 670 N GLY A 43 7.278 5.976 21.068 1.00 1.00 N ATOM 671 CA GLY A 43 6.182 5.550 21.922 1.00 1.00 C ATOM 672 C GLY A 43 6.681 5.227 23.333 1.00 1.00 C ATOM 673 O GLY A 43 6.263 5.859 24.302 1.00 1.00 O ATOM 0 H GLY A 43 8.142 6.201 21.562 1.00 1.00 H new ATOM 0 HA2 GLY A 43 5.427 6.335 21.970 1.00 1.00 H new ATOM 0 HA3 GLY A 43 5.701 4.671 21.492 1.00 1.00 H new ATOM 677 N HIS A 44 7.566 4.244 23.402 1.00 1.00 N ATOM 678 CA HIS A 44 8.126 3.830 24.678 1.00 1.00 C ATOM 679 C HIS A 44 9.483 4.505 24.886 1.00 1.00 C ATOM 680 O HIS A 44 10.102 4.971 23.930 1.00 1.00 O ATOM 681 CB HIS A 44 8.201 2.305 24.769 1.00 1.00 C ATOM 682 CG HIS A 44 9.333 1.698 23.974 1.00 1.00 C ATOM 683 ND1 HIS A 44 9.131 0.753 22.983 1.00 1.00 N ATOM 684 CD2 HIS A 44 10.679 1.911 24.034 1.00 1.00 C ATOM 685 CE1 HIS A 44 10.309 0.419 22.477 1.00 1.00 C ATOM 686 NE2 HIS A 44 11.267 1.138 23.130 1.00 1.00 N ATOM 0 H HIS A 44 7.909 3.722 22.596 1.00 1.00 H new ATOM 0 HA HIS A 44 7.472 4.152 25.488 1.00 1.00 H new ATOM 0 HB2 HIS A 44 8.310 2.018 25.815 1.00 1.00 H new ATOM 0 HB3 HIS A 44 7.258 1.883 24.420 1.00 1.00 H new ATOM 0 HD2 HIS A 44 11.181 2.593 24.704 1.00 1.00 H new ATOM 0 HE1 HIS A 44 10.481 -0.297 21.687 1.00 1.00 H new ATOM 0 HE2 HIS A 44 12.270 1.089 22.952 1.00 1.00 H new ATOM 694 N GLN A 45 9.907 4.535 26.141 1.00 1.00 N ATOM 695 CA GLN A 45 11.180 5.144 26.486 1.00 1.00 C ATOM 696 C GLN A 45 12.213 4.065 26.818 1.00 1.00 C ATOM 697 O GLN A 45 11.909 2.874 26.769 1.00 1.00 O ATOM 698 CB GLN A 45 11.020 6.126 27.649 1.00 1.00 C ATOM 699 CG GLN A 45 10.128 5.538 28.744 1.00 1.00 C ATOM 700 CD GLN A 45 10.119 6.434 29.984 1.00 1.00 C ATOM 701 OE1 GLN A 45 11.195 6.302 30.755 1.00 1.00 O flip ATOM 702 NE2 GLN A 45 9.196 7.195 30.225 1.00 1.00 N flip ATOM 0 H GLN A 45 9.391 4.147 26.931 1.00 1.00 H new ATOM 0 HA GLN A 45 11.537 5.707 25.624 1.00 1.00 H new ATOM 0 HB2 GLN A 45 11.999 6.367 28.063 1.00 1.00 H new ATOM 0 HB3 GLN A 45 10.589 7.059 27.285 1.00 1.00 H new ATOM 0 HG2 GLN A 45 9.112 5.422 28.367 1.00 1.00 H new ATOM 0 HG3 GLN A 45 10.483 4.543 29.012 1.00 1.00 H new ATOM 0 HE21 GLN A 45 8.399 7.247 29.590 1.00 1.00 H new ATOM 0 HE22 GLN A 45 9.221 7.779 31.061 1.00 1.00 H new ATOM 711 N MET A 46 13.413 4.520 27.147 1.00 1.00 N ATOM 712 CA MET A 46 14.492 3.608 27.486 1.00 1.00 C ATOM 713 C MET A 46 14.124 2.750 28.698 1.00 1.00 C ATOM 714 O MET A 46 14.435 1.560 28.737 1.00 1.00 O ATOM 715 CB MET A 46 15.759 4.409 27.793 1.00 1.00 C ATOM 716 CG MET A 46 17.013 3.573 27.530 1.00 1.00 C ATOM 717 SD MET A 46 17.338 2.505 28.923 1.00 1.00 S ATOM 718 CE MET A 46 17.456 0.932 28.086 1.00 1.00 C ATOM 0 H MET A 46 13.662 5.508 27.186 1.00 1.00 H new ATOM 0 HA MET A 46 14.666 2.948 26.636 1.00 1.00 H new ATOM 0 HB2 MET A 46 15.782 5.309 27.179 1.00 1.00 H new ATOM 0 HB3 MET A 46 15.745 4.733 28.834 1.00 1.00 H new ATOM 0 HG2 MET A 46 16.880 2.977 26.627 1.00 1.00 H new ATOM 0 HG3 MET A 46 17.867 4.228 27.356 1.00 1.00 H new ATOM 0 HE1 MET A 46 17.096 0.142 28.744 1.00 1.00 H new ATOM 0 HE2 MET A 46 16.849 0.955 27.181 1.00 1.00 H new ATOM 0 HE3 MET A 46 18.495 0.738 27.821 1.00 1.00 H new ATOM 728 N LYS A 47 13.466 3.386 29.656 1.00 1.00 N ATOM 729 CA LYS A 47 13.052 2.695 30.865 1.00 1.00 C ATOM 730 C LYS A 47 11.991 1.651 30.513 1.00 1.00 C ATOM 731 O LYS A 47 11.745 0.726 31.285 1.00 1.00 O ATOM 732 CB LYS A 47 12.599 3.699 31.927 1.00 1.00 C ATOM 733 CG LYS A 47 12.506 3.037 33.303 1.00 1.00 C ATOM 734 CD LYS A 47 11.573 3.821 34.227 1.00 1.00 C ATOM 735 CE LYS A 47 12.348 4.869 35.029 1.00 1.00 C ATOM 736 NZ LYS A 47 11.500 5.430 36.105 1.00 1.00 N ATOM 0 H LYS A 47 13.209 4.373 29.619 1.00 1.00 H new ATOM 0 HA LYS A 47 13.893 2.159 31.304 1.00 1.00 H new ATOM 0 HB2 LYS A 47 13.300 4.533 31.967 1.00 1.00 H new ATOM 0 HB3 LYS A 47 11.628 4.112 31.652 1.00 1.00 H new ATOM 0 HG2 LYS A 47 12.142 2.015 33.195 1.00 1.00 H new ATOM 0 HG3 LYS A 47 13.499 2.976 33.749 1.00 1.00 H new ATOM 0 HD2 LYS A 47 10.798 4.310 33.637 1.00 1.00 H new ATOM 0 HD3 LYS A 47 11.070 3.135 34.909 1.00 1.00 H new ATOM 0 HE2 LYS A 47 13.242 4.418 35.460 1.00 1.00 H new ATOM 0 HE3 LYS A 47 12.682 5.668 34.367 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 12.041 6.139 36.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 10.660 5.878 35.687 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 11.202 4.667 36.746 1.00 1.00 H new ATOM 749 N ASP A 48 11.390 1.835 29.347 1.00 1.00 N ATOM 750 CA ASP A 48 10.361 0.920 28.883 1.00 1.00 C ATOM 751 C ASP A 48 10.842 0.219 27.611 1.00 1.00 C ATOM 752 O ASP A 48 10.034 -0.268 26.822 1.00 1.00 O ATOM 753 CB ASP A 48 9.069 1.669 28.549 1.00 1.00 C ATOM 754 CG ASP A 48 8.107 1.854 29.725 1.00 1.00 C ATOM 755 OD1 ASP A 48 7.684 2.978 30.034 1.00 1.00 O ATOM 756 OD2 ASP A 48 7.787 0.768 30.344 1.00 1.00 O ATOM 0 H ASP A 48 11.596 2.604 28.710 1.00 1.00 H new ATOM 0 HA ASP A 48 10.167 0.200 29.678 1.00 1.00 H new ATOM 0 HB2 ASP A 48 9.328 2.651 28.153 1.00 1.00 H new ATOM 0 HB3 ASP A 48 8.550 1.132 27.755 1.00 1.00 H new ATOM 762 N CYS A 49 12.158 0.190 27.451 1.00 1.00 N ATOM 763 CA CYS A 49 12.757 -0.443 26.289 1.00 1.00 C ATOM 764 C CYS A 49 12.964 -1.926 26.603 1.00 1.00 C ATOM 765 O CYS A 49 13.821 -2.279 27.412 1.00 1.00 O ATOM 766 CB CYS A 49 14.063 0.242 25.882 1.00 1.00 C ATOM 767 SG CYS A 49 14.684 -0.474 24.316 1.00 1.00 S ATOM 0 H CYS A 49 12.825 0.595 28.107 1.00 1.00 H new ATOM 0 HA CYS A 49 12.089 -0.344 25.433 1.00 1.00 H new ATOM 0 HB2 CYS A 49 13.899 1.313 25.762 1.00 1.00 H new ATOM 0 HB3 CYS A 49 14.808 0.119 26.668 1.00 1.00 H new ATOM 0 HG CYS A 49 14.629 0.423 23.377 1.00 1.00 H new