USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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 130:sc= 1.62 USER MOD Set 1.2: A 39 CYS SG : rot -64:sc= -3.57 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -4.58 K(o=-5.8,f=-7.8!) USER MOD Set 1.4: A 49 CYS SG : rot 111:sc= 0.682 USER MOD Set 2.1: A 15 CYS SG : rot 161:sc= -1.33 USER MOD Set 2.2: A 18 CYS SG : rot -64:sc= -1.17 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -2.05! K(o=-5.5!,f=-7.8) USER MOD Set 2.4: A 28 CYS SG : rot 115:sc= -0.908 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.614 X(o=-0.61,f=-0.75!) 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= -0.0437 X(o=-0.044,f=0) 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 : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00488) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 8.257 23.771 -0.611 1.00 1.00 N ATOM 210 CA VAL A 13 7.377 24.382 0.371 1.00 1.00 C ATOM 211 C VAL A 13 7.956 25.734 0.795 1.00 1.00 C ATOM 212 O VAL A 13 9.122 26.024 0.533 1.00 1.00 O ATOM 213 CB VAL A 13 7.162 23.428 1.547 1.00 1.00 C ATOM 214 CG1 VAL A 13 6.756 22.037 1.057 1.00 1.00 C ATOM 215 CG2 VAL A 13 8.410 23.356 2.430 1.00 1.00 C ATOM 0 HA VAL A 13 6.394 24.570 -0.061 1.00 1.00 H new ATOM 0 HB VAL A 13 6.346 23.821 2.153 1.00 1.00 H new ATOM 0 HG11 VAL A 13 6.609 21.378 1.913 1.00 1.00 H new ATOM 0 HG12 VAL A 13 5.828 22.108 0.490 1.00 1.00 H new ATOM 0 HG13 VAL A 13 7.541 21.633 0.418 1.00 1.00 H new ATOM 0 HG21 VAL A 13 8.230 22.671 3.259 1.00 1.00 H new ATOM 0 HG22 VAL A 13 9.253 22.998 1.839 1.00 1.00 H new ATOM 0 HG23 VAL A 13 8.636 24.348 2.822 1.00 1.00 H new ATOM 225 N LYS A 14 7.114 26.524 1.444 1.00 1.00 N ATOM 226 CA LYS A 14 7.527 27.838 1.908 1.00 1.00 C ATOM 227 C LYS A 14 7.220 27.967 3.401 1.00 1.00 C ATOM 228 O LYS A 14 6.096 27.714 3.832 1.00 1.00 O ATOM 229 CB LYS A 14 6.887 28.934 1.052 1.00 1.00 C ATOM 230 CG LYS A 14 5.385 28.697 0.891 1.00 1.00 C ATOM 231 CD LYS A 14 5.089 27.889 -0.375 1.00 1.00 C ATOM 232 CE LYS A 14 3.630 28.056 -0.804 1.00 1.00 C ATOM 233 NZ LYS A 14 2.728 27.384 0.158 1.00 1.00 N ATOM 0 H LYS A 14 6.147 26.280 1.660 1.00 1.00 H new ATOM 0 HA LYS A 14 8.604 27.962 1.792 1.00 1.00 H new ATOM 0 HB2 LYS A 14 7.058 29.907 1.513 1.00 1.00 H new ATOM 0 HB3 LYS A 14 7.362 28.958 0.071 1.00 1.00 H new ATOM 0 HG2 LYS A 14 5.002 28.167 1.763 1.00 1.00 H new ATOM 0 HG3 LYS A 14 4.865 29.654 0.846 1.00 1.00 H new ATOM 0 HD2 LYS A 14 5.748 28.214 -1.180 1.00 1.00 H new ATOM 0 HD3 LYS A 14 5.301 26.835 -0.196 1.00 1.00 H new ATOM 0 HE2 LYS A 14 3.382 29.116 -0.866 1.00 1.00 H new ATOM 0 HE3 LYS A 14 3.487 27.637 -1.800 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 1.741 27.507 -0.147 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 2.955 26.370 0.197 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 2.853 27.803 1.102 1.00 1.00 H new ATOM 246 N CYS A 15 8.240 28.360 4.150 1.00 1.00 N ATOM 247 CA CYS A 15 8.093 28.526 5.586 1.00 1.00 C ATOM 248 C CYS A 15 7.430 29.879 5.849 1.00 1.00 C ATOM 249 O CYS A 15 8.023 30.926 5.589 1.00 1.00 O ATOM 250 CB CYS A 15 9.435 28.397 6.310 1.00 1.00 C ATOM 251 SG CYS A 15 9.200 28.635 8.109 1.00 1.00 S ATOM 0 H CYS A 15 9.171 28.568 3.789 1.00 1.00 H new ATOM 0 HA CYS A 15 7.462 27.731 5.984 1.00 1.00 H new ATOM 0 HB2 CYS A 15 9.868 27.415 6.118 1.00 1.00 H new ATOM 0 HB3 CYS A 15 10.138 29.136 5.926 1.00 1.00 H new ATOM 0 HG CYS A 15 10.219 28.143 8.749 1.00 1.00 H new ATOM 256 N PHE A 16 6.210 29.816 6.360 1.00 1.00 N ATOM 257 CA PHE A 16 5.460 31.023 6.661 1.00 1.00 C ATOM 258 C PHE A 16 5.800 31.546 8.058 1.00 1.00 C ATOM 259 O PHE A 16 5.119 32.430 8.577 1.00 1.00 O ATOM 260 CB PHE A 16 3.977 30.652 6.615 1.00 1.00 C ATOM 261 CG PHE A 16 3.109 31.647 5.842 1.00 1.00 C ATOM 262 CD1 PHE A 16 3.238 31.755 4.492 1.00 1.00 C ATOM 263 CD2 PHE A 16 2.210 32.424 6.504 1.00 1.00 C ATOM 264 CE1 PHE A 16 2.433 32.679 3.774 1.00 1.00 C ATOM 265 CE2 PHE A 16 1.406 33.348 5.786 1.00 1.00 C ATOM 266 CZ PHE A 16 1.534 33.456 4.436 1.00 1.00 C ATOM 0 H PHE A 16 5.721 28.947 6.574 1.00 1.00 H new ATOM 0 HA PHE A 16 5.706 31.803 5.941 1.00 1.00 H new ATOM 0 HB2 PHE A 16 3.874 29.667 6.161 1.00 1.00 H new ATOM 0 HB3 PHE A 16 3.601 30.574 7.635 1.00 1.00 H new ATOM 0 HD1 PHE A 16 3.952 31.138 3.966 1.00 1.00 H new ATOM 0 HD2 PHE A 16 2.108 32.338 7.576 1.00 1.00 H new ATOM 0 HE1 PHE A 16 2.535 32.765 2.702 1.00 1.00 H new ATOM 0 HE2 PHE A 16 0.693 33.965 6.312 1.00 1.00 H new ATOM 0 HZ PHE A 16 0.922 34.159 3.890 1.00 1.00 H new ATOM 276 N ASN A 17 6.853 30.979 8.627 1.00 1.00 N ATOM 277 CA ASN A 17 7.292 31.377 9.954 1.00 1.00 C ATOM 278 C ASN A 17 8.493 32.316 9.829 1.00 1.00 C ATOM 279 O ASN A 17 8.593 33.302 10.557 1.00 1.00 O ATOM 280 CB ASN A 17 7.725 30.163 10.778 1.00 1.00 C ATOM 281 CG ASN A 17 7.870 30.528 12.257 1.00 1.00 C ATOM 282 OD1 ASN A 17 7.892 31.687 12.638 1.00 1.00 O ATOM 283 ND2 ASN A 17 7.967 29.477 13.067 1.00 1.00 N ATOM 0 H ASN A 17 7.415 30.247 8.194 1.00 1.00 H new ATOM 0 HA ASN A 17 6.457 31.871 10.451 1.00 1.00 H new ATOM 0 HB2 ASN A 17 6.992 29.364 10.667 1.00 1.00 H new ATOM 0 HB3 ASN A 17 8.673 29.781 10.399 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.067 29.616 14.073 1.00 1.00 H new ATOM 0 HD22 ASN A 17 7.942 28.533 12.682 1.00 1.00 H new ATOM 290 N CYS A 18 9.375 31.976 8.901 1.00 1.00 N ATOM 291 CA CYS A 18 10.566 32.776 8.671 1.00 1.00 C ATOM 292 C CYS A 18 10.429 33.462 7.310 1.00 1.00 C ATOM 293 O CYS A 18 10.799 34.625 7.157 1.00 1.00 O ATOM 294 CB CYS A 18 11.840 31.934 8.760 1.00 1.00 C ATOM 295 SG CYS A 18 11.737 30.520 7.602 1.00 1.00 S ATOM 0 H CYS A 18 9.289 31.157 8.299 1.00 1.00 H new ATOM 0 HA CYS A 18 10.654 33.532 9.451 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.709 32.548 8.522 1.00 1.00 H new ATOM 0 HB3 CYS A 18 11.976 31.571 9.779 1.00 1.00 H new ATOM 0 HG CYS A 18 10.772 29.729 7.968 1.00 1.00 H new ATOM 300 N GLY A 19 9.896 32.712 6.357 1.00 1.00 N ATOM 301 CA GLY A 19 9.705 33.233 5.014 1.00 1.00 C ATOM 302 C GLY A 19 10.765 32.683 4.057 1.00 1.00 C ATOM 303 O GLY A 19 11.084 33.314 3.050 1.00 1.00 O ATOM 0 H GLY A 19 9.590 31.748 6.488 1.00 1.00 H new ATOM 0 HA2 GLY A 19 8.711 32.966 4.654 1.00 1.00 H new ATOM 0 HA3 GLY A 19 9.756 34.322 5.032 1.00 1.00 H new ATOM 307 N LYS A 20 11.281 31.514 4.405 1.00 1.00 N ATOM 308 CA LYS A 20 12.298 30.872 3.589 1.00 1.00 C ATOM 309 C LYS A 20 11.680 29.678 2.858 1.00 1.00 C ATOM 310 O LYS A 20 10.941 28.896 3.453 1.00 1.00 O ATOM 311 CB LYS A 20 13.516 30.508 4.440 1.00 1.00 C ATOM 312 CG LYS A 20 14.700 31.425 4.123 1.00 1.00 C ATOM 313 CD LYS A 20 15.965 30.955 4.843 1.00 1.00 C ATOM 314 CE LYS A 20 16.041 31.536 6.256 1.00 1.00 C ATOM 315 NZ LYS A 20 16.984 32.676 6.298 1.00 1.00 N ATOM 0 H LYS A 20 11.014 30.994 5.241 1.00 1.00 H new ATOM 0 HA LYS A 20 12.664 31.559 2.826 1.00 1.00 H new ATOM 0 HB2 LYS A 20 13.263 30.588 5.497 1.00 1.00 H new ATOM 0 HB3 LYS A 20 13.795 29.471 4.257 1.00 1.00 H new ATOM 0 HG2 LYS A 20 14.874 31.441 3.047 1.00 1.00 H new ATOM 0 HG3 LYS A 20 14.464 32.446 4.423 1.00 1.00 H new ATOM 0 HD2 LYS A 20 15.976 29.866 4.893 1.00 1.00 H new ATOM 0 HD3 LYS A 20 16.845 31.257 4.274 1.00 1.00 H new ATOM 0 HE2 LYS A 20 15.051 31.863 6.575 1.00 1.00 H new ATOM 0 HE3 LYS A 20 16.362 30.765 6.956 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 17.023 33.058 7.264 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 17.931 32.354 6.014 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 16.661 33.418 5.645 1.00 1.00 H new ATOM 328 N GLU A 21 12.007 29.576 1.578 1.00 1.00 N ATOM 329 CA GLU A 21 11.494 28.491 0.759 1.00 1.00 C ATOM 330 C GLU A 21 12.380 27.252 0.903 1.00 1.00 C ATOM 331 O GLU A 21 13.573 27.300 0.609 1.00 1.00 O ATOM 332 CB GLU A 21 11.381 28.916 -0.706 1.00 1.00 C ATOM 333 CG GLU A 21 12.760 29.207 -1.301 1.00 1.00 C ATOM 334 CD GLU A 21 12.770 30.551 -2.033 1.00 1.00 C ATOM 335 OE1 GLU A 21 12.868 30.584 -3.268 1.00 1.00 O ATOM 336 OE2 GLU A 21 12.671 31.587 -1.270 1.00 1.00 O ATOM 0 H GLU A 21 12.621 30.227 1.088 1.00 1.00 H new ATOM 0 HA GLU A 21 10.493 28.240 1.109 1.00 1.00 H new ATOM 0 HB2 GLU A 21 10.892 28.129 -1.280 1.00 1.00 H new ATOM 0 HB3 GLU A 21 10.753 29.804 -0.783 1.00 1.00 H new ATOM 0 HG2 GLU A 21 13.508 29.215 -0.508 1.00 1.00 H new ATOM 0 HG3 GLU A 21 13.037 28.411 -1.992 1.00 1.00 H new ATOM 344 N GLY A 22 11.762 26.171 1.356 1.00 1.00 N ATOM 345 CA GLY A 22 12.479 24.922 1.543 1.00 1.00 C ATOM 346 C GLY A 22 11.791 24.046 2.592 1.00 1.00 C ATOM 347 O GLY A 22 11.447 22.897 2.318 1.00 1.00 O ATOM 0 H GLY A 22 10.772 26.135 1.599 1.00 1.00 H new ATOM 0 HA2 GLY A 22 12.535 24.385 0.596 1.00 1.00 H new ATOM 0 HA3 GLY A 22 13.503 25.129 1.853 1.00 1.00 H new ATOM 351 N HIS A 23 11.611 24.622 3.772 1.00 1.00 N ATOM 352 CA HIS A 23 10.970 23.909 4.863 1.00 1.00 C ATOM 353 C HIS A 23 9.617 24.551 5.172 1.00 1.00 C ATOM 354 O HIS A 23 9.346 25.672 4.744 1.00 1.00 O ATOM 355 CB HIS A 23 11.889 23.846 6.085 1.00 1.00 C ATOM 356 CG HIS A 23 12.117 25.182 6.751 1.00 1.00 C ATOM 357 ND1 HIS A 23 13.133 26.044 6.376 1.00 1.00 N ATOM 358 CD2 HIS A 23 11.450 25.795 7.771 1.00 1.00 C ATOM 359 CE1 HIS A 23 13.071 27.123 7.142 1.00 1.00 C ATOM 360 NE2 HIS A 23 12.027 26.966 8.006 1.00 1.00 N ATOM 0 H HIS A 23 11.898 25.575 3.996 1.00 1.00 H new ATOM 0 HA HIS A 23 10.784 22.877 4.567 1.00 1.00 H new ATOM 0 HB2 HIS A 23 11.462 23.157 6.813 1.00 1.00 H new ATOM 0 HB3 HIS A 23 12.851 23.433 5.782 1.00 1.00 H new ATOM 0 HD1 HIS A 23 13.814 25.877 5.635 1.00 1.00 H new ATOM 0 HD2 HIS A 23 10.597 25.395 8.298 1.00 1.00 H new ATOM 0 HE1 HIS A 23 13.731 27.977 7.091 1.00 1.00 H new ATOM 368 N ILE A 24 8.803 23.814 5.913 1.00 1.00 N ATOM 369 CA ILE A 24 7.484 24.298 6.284 1.00 1.00 C ATOM 370 C ILE A 24 7.559 24.969 7.657 1.00 1.00 C ATOM 371 O ILE A 24 8.481 24.709 8.429 1.00 1.00 O ATOM 372 CB ILE A 24 6.457 23.166 6.208 1.00 1.00 C ATOM 373 CG1 ILE A 24 6.738 22.099 7.269 1.00 1.00 C ATOM 374 CG2 ILE A 24 6.398 22.572 4.800 1.00 1.00 C ATOM 375 CD1 ILE A 24 5.755 20.933 7.147 1.00 1.00 C ATOM 0 H ILE A 24 9.031 22.885 6.267 1.00 1.00 H new ATOM 0 HA ILE A 24 7.143 25.055 5.577 1.00 1.00 H new ATOM 0 HB ILE A 24 5.473 23.583 6.422 1.00 1.00 H new ATOM 0 HG12 ILE A 24 7.759 21.732 7.160 1.00 1.00 H new ATOM 0 HG13 ILE A 24 6.663 22.540 8.263 1.00 1.00 H new ATOM 0 HG21 ILE A 24 5.660 21.770 4.774 1.00 1.00 H new ATOM 0 HG22 ILE A 24 6.115 23.348 4.089 1.00 1.00 H new ATOM 0 HG23 ILE A 24 7.377 22.174 4.532 1.00 1.00 H new ATOM 0 HD11 ILE A 24 5.976 20.189 7.912 1.00 1.00 H new ATOM 0 HD12 ILE A 24 4.737 21.300 7.281 1.00 1.00 H new ATOM 0 HD13 ILE A 24 5.850 20.479 6.161 1.00 1.00 H new ATOM 387 N ALA A 25 6.578 25.820 7.918 1.00 1.00 N ATOM 388 CA ALA A 25 6.522 26.531 9.185 1.00 1.00 C ATOM 389 C ALA A 25 6.471 25.518 10.331 1.00 1.00 C ATOM 390 O ALA A 25 7.077 25.733 11.380 1.00 1.00 O ATOM 391 CB ALA A 25 5.318 27.475 9.187 1.00 1.00 C ATOM 0 H ALA A 25 5.816 26.034 7.275 1.00 1.00 H new ATOM 0 HA ALA A 25 7.415 27.141 9.324 1.00 1.00 H new ATOM 0 HB1 ALA A 25 5.275 28.008 10.137 1.00 1.00 H new ATOM 0 HB2 ALA A 25 5.417 28.192 8.372 1.00 1.00 H new ATOM 0 HB3 ALA A 25 4.403 26.898 9.054 1.00 1.00 H new ATOM 397 N LYS A 26 5.744 24.437 10.092 1.00 1.00 N ATOM 398 CA LYS A 26 5.606 23.392 11.091 1.00 1.00 C ATOM 399 C LYS A 26 6.977 22.768 11.362 1.00 1.00 C ATOM 400 O LYS A 26 7.177 22.122 12.390 1.00 1.00 O ATOM 401 CB LYS A 26 4.543 22.378 10.663 1.00 1.00 C ATOM 402 CG LYS A 26 4.128 21.490 11.838 1.00 1.00 C ATOM 403 CD LYS A 26 3.223 20.349 11.369 1.00 1.00 C ATOM 404 CE LYS A 26 4.050 19.149 10.902 1.00 1.00 C ATOM 405 NZ LYS A 26 3.297 18.357 9.904 1.00 1.00 N ATOM 0 H LYS A 26 5.244 24.262 9.220 1.00 1.00 H new ATOM 0 HA LYS A 26 5.253 23.810 12.034 1.00 1.00 H new ATOM 0 HB2 LYS A 26 3.671 22.903 10.273 1.00 1.00 H new ATOM 0 HB3 LYS A 26 4.931 21.759 9.854 1.00 1.00 H new ATOM 0 HG2 LYS A 26 5.016 21.080 12.320 1.00 1.00 H new ATOM 0 HG3 LYS A 26 3.607 22.089 12.585 1.00 1.00 H new ATOM 0 HD2 LYS A 26 2.563 20.046 12.182 1.00 1.00 H new ATOM 0 HD3 LYS A 26 2.587 20.696 10.555 1.00 1.00 H new ATOM 0 HE2 LYS A 26 4.989 19.494 10.468 1.00 1.00 H new ATOM 0 HE3 LYS A 26 4.305 18.521 11.756 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 3.873 17.547 9.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 2.413 18.012 10.330 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 3.076 18.955 9.082 1.00 1.00 H new ATOM 418 N ASN A 27 7.886 22.983 10.422 1.00 1.00 N ATOM 419 CA ASN A 27 9.232 22.450 10.546 1.00 1.00 C ATOM 420 C ASN A 27 10.236 23.604 10.531 1.00 1.00 C ATOM 421 O ASN A 27 11.363 23.444 10.066 1.00 1.00 O ATOM 422 CB ASN A 27 9.565 21.518 9.380 1.00 1.00 C ATOM 423 CG ASN A 27 10.352 20.297 9.861 1.00 1.00 C ATOM 424 OD1 ASN A 27 11.524 20.127 9.568 1.00 1.00 O ATOM 425 ND2 ASN A 27 9.644 19.459 10.613 1.00 1.00 N ATOM 0 H ASN A 27 7.717 23.519 9.571 1.00 1.00 H new ATOM 0 HA ASN A 27 9.289 21.892 11.481 1.00 1.00 H new ATOM 0 HB2 ASN A 27 8.644 21.194 8.895 1.00 1.00 H new ATOM 0 HB3 ASN A 27 10.146 22.058 8.633 1.00 1.00 H new ATOM 0 HD21 ASN A 27 10.079 18.614 10.982 1.00 1.00 H new ATOM 0 HD22 ASN A 27 8.666 19.662 10.820 1.00 1.00 H new ATOM 432 N CYS A 28 9.790 24.741 11.046 1.00 1.00 N ATOM 433 CA CYS A 28 10.636 25.921 11.098 1.00 1.00 C ATOM 434 C CYS A 28 11.605 25.767 12.271 1.00 1.00 C ATOM 435 O CYS A 28 11.189 25.769 13.429 1.00 1.00 O ATOM 436 CB CYS A 28 9.810 27.205 11.205 1.00 1.00 C ATOM 437 SG CYS A 28 10.917 28.661 11.231 1.00 1.00 S ATOM 0 H CYS A 28 8.854 24.870 11.431 1.00 1.00 H new ATOM 0 HA CYS A 28 11.202 26.007 10.170 1.00 1.00 H new ATOM 0 HB2 CYS A 28 9.122 27.276 10.362 1.00 1.00 H new ATOM 0 HB3 CYS A 28 9.204 27.183 12.111 1.00 1.00 H new ATOM 0 HG CYS A 28 10.725 29.372 10.159 1.00 1.00 H new ATOM 561 N CYS A 36 2.982 30.586 20.908 1.00 1.00 N ATOM 562 CA CYS A 36 1.687 31.194 21.160 1.00 1.00 C ATOM 563 C CYS A 36 1.581 31.493 22.657 1.00 1.00 C ATOM 564 O CYS A 36 1.562 30.577 23.477 1.00 1.00 O ATOM 565 CB CYS A 36 0.540 30.307 20.673 1.00 1.00 C ATOM 566 SG CYS A 36 -1.036 31.234 20.730 1.00 1.00 S ATOM 0 HA CYS A 36 1.603 32.124 20.597 1.00 1.00 H new ATOM 0 HB2 CYS A 36 0.737 29.970 19.655 1.00 1.00 H new ATOM 0 HB3 CYS A 36 0.469 29.415 21.296 1.00 1.00 H new ATOM 0 HG CYS A 36 -1.648 31.121 19.588 1.00 1.00 H new ATOM 571 N TRP A 37 1.513 32.780 22.968 1.00 1.00 N ATOM 572 CA TRP A 37 1.408 33.211 24.351 1.00 1.00 C ATOM 573 C TRP A 37 -0.077 33.324 24.700 1.00 1.00 C ATOM 574 O TRP A 37 -0.436 33.919 25.715 1.00 1.00 O ATOM 575 CB TRP A 37 2.177 34.514 24.579 1.00 1.00 C ATOM 576 CG TRP A 37 3.430 34.355 25.442 1.00 1.00 C ATOM 577 CD1 TRP A 37 4.649 33.950 25.061 1.00 1.00 C ATOM 578 CD2 TRP A 37 3.537 34.616 26.858 1.00 1.00 C ATOM 579 NE1 TRP A 37 5.531 33.931 26.123 1.00 1.00 N ATOM 580 CE2 TRP A 37 4.833 34.349 27.250 1.00 1.00 C ATOM 581 CE3 TRP A 37 2.572 35.064 27.776 1.00 1.00 C ATOM 582 CZ2 TRP A 37 5.282 34.499 28.568 1.00 1.00 C ATOM 583 CZ3 TRP A 37 3.036 35.208 29.089 1.00 1.00 C ATOM 584 CH2 TRP A 37 4.337 34.943 29.500 1.00 1.00 C ATOM 0 H TRP A 37 1.529 33.538 22.285 1.00 1.00 H new ATOM 0 HA TRP A 37 1.867 32.482 25.018 1.00 1.00 H new ATOM 0 HB2 TRP A 37 2.464 34.928 23.612 1.00 1.00 H new ATOM 0 HB3 TRP A 37 1.513 35.238 25.051 1.00 1.00 H new ATOM 0 HD1 TRP A 37 4.909 33.673 24.050 1.00 1.00 H new ATOM 0 HE1 TRP A 37 6.514 33.660 26.087 1.00 1.00 H new ATOM 0 HE3 TRP A 37 1.553 35.280 27.491 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 6.302 34.284 28.850 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 2.334 35.549 29.835 1.00 1.00 H new ATOM 0 HH2 TRP A 37 4.617 35.079 30.534 1.00 1.00 H new ATOM 595 N LYS A 38 -0.900 32.745 23.839 1.00 1.00 N ATOM 596 CA LYS A 38 -2.339 32.773 24.044 1.00 1.00 C ATOM 597 C LYS A 38 -2.808 31.400 24.529 1.00 1.00 C ATOM 598 O LYS A 38 -3.613 31.306 25.454 1.00 1.00 O ATOM 599 CB LYS A 38 -3.050 33.255 22.778 1.00 1.00 C ATOM 600 CG LYS A 38 -4.452 33.776 23.102 1.00 1.00 C ATOM 601 CD LYS A 38 -4.729 35.093 22.374 1.00 1.00 C ATOM 602 CE LYS A 38 -5.972 34.980 21.490 1.00 1.00 C ATOM 603 NZ LYS A 38 -7.125 35.653 22.128 1.00 1.00 N ATOM 0 H LYS A 38 -0.599 32.253 22.998 1.00 1.00 H new ATOM 0 HA LYS A 38 -2.600 33.491 24.821 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -2.465 34.044 22.306 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -3.119 32.437 22.061 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -5.196 33.033 22.813 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -4.550 33.923 24.178 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -4.867 35.893 23.102 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -3.867 35.363 21.763 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -5.775 35.428 20.516 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -6.207 33.930 21.316 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -7.960 35.567 21.515 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -7.322 35.207 23.047 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -6.904 36.659 22.272 1.00 1.00 H new ATOM 616 N CYS A 39 -2.284 30.369 23.882 1.00 1.00 N ATOM 617 CA CYS A 39 -2.639 29.005 24.236 1.00 1.00 C ATOM 618 C CYS A 39 -1.439 28.362 24.933 1.00 1.00 C ATOM 619 O CYS A 39 -1.598 27.415 25.703 1.00 1.00 O ATOM 620 CB CYS A 39 -3.087 28.202 23.013 1.00 1.00 C ATOM 621 SG CYS A 39 -1.809 28.287 21.706 1.00 1.00 S ATOM 0 H CYS A 39 -1.617 30.451 23.115 1.00 1.00 H new ATOM 0 HA CYS A 39 -3.491 29.013 24.916 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -3.263 27.164 23.294 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -4.031 28.595 22.636 1.00 1.00 H new ATOM 0 HG CYS A 39 -1.691 29.514 21.293 1.00 1.00 H new ATOM 626 N GLY A 40 -0.265 28.901 24.639 1.00 1.00 N ATOM 627 CA GLY A 40 0.961 28.392 25.228 1.00 1.00 C ATOM 628 C GLY A 40 1.629 27.369 24.306 1.00 1.00 C ATOM 629 O GLY A 40 2.726 26.893 24.593 1.00 1.00 O ATOM 0 H GLY A 40 -0.137 29.686 24.000 1.00 1.00 H new ATOM 0 HA2 GLY A 40 1.647 29.217 25.419 1.00 1.00 H new ATOM 0 HA3 GLY A 40 0.742 27.931 26.191 1.00 1.00 H new ATOM 633 N LYS A 41 0.938 27.062 23.218 1.00 1.00 N ATOM 634 CA LYS A 41 1.451 26.105 22.252 1.00 1.00 C ATOM 635 C LYS A 41 2.361 26.827 21.258 1.00 1.00 C ATOM 636 O LYS A 41 2.061 27.942 20.833 1.00 1.00 O ATOM 637 CB LYS A 41 0.300 25.343 21.591 1.00 1.00 C ATOM 638 CG LYS A 41 -0.147 24.164 22.458 1.00 1.00 C ATOM 639 CD LYS A 41 -0.762 23.055 21.601 1.00 1.00 C ATOM 640 CE LYS A 41 0.226 21.904 21.402 1.00 1.00 C ATOM 641 NZ LYS A 41 0.983 22.082 20.142 1.00 1.00 N ATOM 0 H LYS A 41 0.028 27.459 22.984 1.00 1.00 H new ATOM 0 HA LYS A 41 2.059 25.350 22.750 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.540 26.017 21.427 1.00 1.00 H new ATOM 0 HB3 LYS A 41 0.614 24.981 20.612 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.706 23.771 23.011 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -0.874 24.505 23.195 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -1.669 22.682 22.078 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -1.055 23.459 20.632 1.00 1.00 H new ATOM 0 HE2 LYS A 41 0.916 21.860 22.245 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -0.311 20.956 21.380 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 1.649 21.292 20.023 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 0.322 22.102 19.340 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 1.511 22.977 20.178 1.00 1.00 H new ATOM 654 N GLU A 42 3.455 26.163 20.916 1.00 1.00 N ATOM 655 CA GLU A 42 4.412 26.729 19.979 1.00 1.00 C ATOM 656 C GLU A 42 4.171 26.173 18.574 1.00 1.00 C ATOM 657 O GLU A 42 3.530 25.135 18.415 1.00 1.00 O ATOM 658 CB GLU A 42 5.848 26.464 20.435 1.00 1.00 C ATOM 659 CG GLU A 42 6.294 25.052 20.051 1.00 1.00 C ATOM 660 CD GLU A 42 7.562 24.652 20.807 1.00 1.00 C ATOM 661 OE1 GLU A 42 8.174 25.494 21.480 1.00 1.00 O ATOM 662 OE2 GLU A 42 7.907 23.416 20.678 1.00 1.00 O ATOM 0 H GLU A 42 3.701 25.239 21.270 1.00 1.00 H new ATOM 0 HA GLU A 42 4.268 27.809 19.951 1.00 1.00 H new ATOM 0 HB2 GLU A 42 6.518 27.196 19.983 1.00 1.00 H new ATOM 0 HB3 GLU A 42 5.919 26.590 21.515 1.00 1.00 H new ATOM 0 HG2 GLU A 42 5.496 24.343 20.271 1.00 1.00 H new ATOM 0 HG3 GLU A 42 6.476 25.004 18.977 1.00 1.00 H new ATOM 670 N GLY A 43 4.698 26.888 17.591 1.00 1.00 N ATOM 671 CA GLY A 43 4.549 26.479 16.205 1.00 1.00 C ATOM 672 C GLY A 43 3.443 27.278 15.514 1.00 1.00 C ATOM 673 O GLY A 43 3.250 27.160 14.305 1.00 1.00 O ATOM 0 H GLY A 43 5.229 27.748 17.727 1.00 1.00 H new ATOM 0 HA2 GLY A 43 5.491 26.623 15.676 1.00 1.00 H new ATOM 0 HA3 GLY A 43 4.317 25.415 16.159 1.00 1.00 H new ATOM 677 N HIS A 44 2.746 28.075 16.311 1.00 1.00 N ATOM 678 CA HIS A 44 1.664 28.894 15.791 1.00 1.00 C ATOM 679 C HIS A 44 1.514 30.151 16.649 1.00 1.00 C ATOM 680 O HIS A 44 2.330 30.404 17.534 1.00 1.00 O ATOM 681 CB HIS A 44 0.369 28.085 15.693 1.00 1.00 C ATOM 682 CG HIS A 44 -0.413 28.019 16.983 1.00 1.00 C ATOM 683 ND1 HIS A 44 -0.413 26.905 17.804 1.00 1.00 N ATOM 684 CD2 HIS A 44 -1.219 28.941 17.585 1.00 1.00 C ATOM 685 CE1 HIS A 44 -1.187 27.155 18.849 1.00 1.00 C ATOM 686 NE2 HIS A 44 -1.686 28.417 18.711 1.00 1.00 N ATOM 0 H HIS A 44 2.910 28.171 17.313 1.00 1.00 H new ATOM 0 HA HIS A 44 1.901 29.215 14.777 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -0.262 28.522 14.919 1.00 1.00 H new ATOM 0 HB3 HIS A 44 0.609 27.071 15.374 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -1.439 29.929 17.209 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -1.388 26.479 19.667 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -2.315 28.882 19.366 1.00 1.00 H new ATOM 694 N GLN A 45 0.465 30.906 16.357 1.00 1.00 N ATOM 695 CA GLN A 45 0.198 32.132 17.091 1.00 1.00 C ATOM 696 C GLN A 45 -1.204 32.650 16.766 1.00 1.00 C ATOM 697 O GLN A 45 -1.990 31.961 16.117 1.00 1.00 O ATOM 698 CB GLN A 45 1.258 33.193 16.791 1.00 1.00 C ATOM 699 CG GLN A 45 2.318 33.237 17.894 1.00 1.00 C ATOM 700 CD GLN A 45 2.393 34.628 18.526 1.00 1.00 C ATOM 701 OE1 GLN A 45 1.452 35.116 19.130 1.00 1.00 O ATOM 702 NE2 GLN A 45 3.563 35.238 18.354 1.00 1.00 N ATOM 0 H GLN A 45 -0.210 30.693 15.623 1.00 1.00 H new ATOM 0 HA GLN A 45 0.245 31.911 18.157 1.00 1.00 H new ATOM 0 HB2 GLN A 45 1.733 32.977 15.834 1.00 1.00 H new ATOM 0 HB3 GLN A 45 0.784 34.170 16.698 1.00 1.00 H new ATOM 0 HG2 GLN A 45 2.082 32.498 18.660 1.00 1.00 H new ATOM 0 HG3 GLN A 45 3.290 32.969 17.480 1.00 1.00 H new ATOM 0 HE21 GLN A 45 4.310 34.773 17.838 1.00 1.00 H new ATOM 0 HE22 GLN A 45 3.713 36.171 18.739 1.00 1.00 H new ATOM 711 N MET A 46 -1.476 33.860 17.232 1.00 1.00 N ATOM 712 CA MET A 46 -2.770 34.479 16.998 1.00 1.00 C ATOM 713 C MET A 46 -3.192 34.332 15.535 1.00 1.00 C ATOM 714 O MET A 46 -4.349 34.033 15.246 1.00 1.00 O ATOM 715 CB MET A 46 -2.700 35.963 17.363 1.00 1.00 C ATOM 716 CG MET A 46 -1.512 36.641 16.677 1.00 1.00 C ATOM 717 SD MET A 46 -0.915 37.990 17.681 1.00 1.00 S ATOM 718 CE MET A 46 0.792 38.032 17.161 1.00 1.00 C ATOM 0 H MET A 46 -0.822 34.429 17.771 1.00 1.00 H new ATOM 0 HA MET A 46 -3.510 33.977 17.622 1.00 1.00 H new ATOM 0 HB2 MET A 46 -3.625 36.458 17.068 1.00 1.00 H new ATOM 0 HB3 MET A 46 -2.611 36.072 18.444 1.00 1.00 H new ATOM 0 HG2 MET A 46 -0.714 35.917 16.515 1.00 1.00 H new ATOM 0 HG3 MET A 46 -1.811 37.011 15.696 1.00 1.00 H new ATOM 0 HE1 MET A 46 1.316 38.825 17.695 1.00 1.00 H new ATOM 0 HE2 MET A 46 1.263 37.074 17.381 1.00 1.00 H new ATOM 0 HE3 MET A 46 0.841 38.223 16.089 1.00 1.00 H new ATOM 728 N LYS A 47 -2.230 34.550 14.650 1.00 1.00 N ATOM 729 CA LYS A 47 -2.487 34.446 13.224 1.00 1.00 C ATOM 730 C LYS A 47 -3.399 33.246 12.961 1.00 1.00 C ATOM 731 O LYS A 47 -4.311 33.323 12.139 1.00 1.00 O ATOM 732 CB LYS A 47 -1.172 34.402 12.444 1.00 1.00 C ATOM 733 CG LYS A 47 -1.147 35.471 11.350 1.00 1.00 C ATOM 734 CD LYS A 47 -1.904 35.001 10.106 1.00 1.00 C ATOM 735 CE LYS A 47 -1.649 35.936 8.923 1.00 1.00 C ATOM 736 NZ LYS A 47 -2.279 37.255 9.160 1.00 1.00 N ATOM 0 H LYS A 47 -1.271 34.798 14.893 1.00 1.00 H new ATOM 0 HA LYS A 47 -3.013 35.331 12.866 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -0.335 34.555 13.126 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -1.043 33.416 11.997 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -1.594 36.391 11.726 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -0.115 35.702 11.086 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -1.593 33.989 9.848 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -2.972 34.962 10.319 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -0.576 36.060 8.774 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -2.048 35.494 8.010 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -2.125 37.867 8.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -3.300 37.130 9.313 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -1.855 37.696 10.001 1.00 1.00 H new ATOM 749 N ASP A 48 -3.121 32.165 13.674 1.00 1.00 N ATOM 750 CA ASP A 48 -3.904 30.950 13.528 1.00 1.00 C ATOM 751 C ASP A 48 -4.068 30.286 14.897 1.00 1.00 C ATOM 752 O ASP A 48 -3.955 29.067 15.017 1.00 1.00 O ATOM 753 CB ASP A 48 -3.208 29.953 12.600 1.00 1.00 C ATOM 754 CG ASP A 48 -2.393 30.584 11.468 1.00 1.00 C ATOM 755 OD1 ASP A 48 -1.285 31.096 11.687 1.00 1.00 O ATOM 756 OD2 ASP A 48 -2.948 30.535 10.304 1.00 1.00 O ATOM 0 H ASP A 48 -2.364 32.105 14.355 1.00 1.00 H new ATOM 0 HA ASP A 48 -4.871 31.222 13.105 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -2.547 29.324 13.197 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -3.962 29.298 12.163 1.00 1.00 H new ATOM 762 N CYS A 49 -4.332 31.117 15.894 1.00 1.00 N ATOM 763 CA CYS A 49 -4.513 30.626 17.250 1.00 1.00 C ATOM 764 C CYS A 49 -5.940 30.092 17.381 1.00 1.00 C ATOM 765 O CYS A 49 -6.897 30.866 17.400 1.00 1.00 O ATOM 766 CB CYS A 49 -4.209 31.708 18.288 1.00 1.00 C ATOM 767 SG CYS A 49 -4.486 31.052 19.974 1.00 1.00 S ATOM 0 H CYS A 49 -4.425 32.127 15.790 1.00 1.00 H new ATOM 0 HA CYS A 49 -3.806 29.820 17.446 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -3.177 32.044 18.184 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.845 32.576 18.117 1.00 1.00 H new ATOM 0 HG CYS A 49 -3.345 30.931 20.585 1.00 1.00 H new