USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 284 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 140:sc= 1.59 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 136:sc= 1.47 (180deg=0.728) USER MOD Set 1.3: A 39 CYS SG : rot -55:sc= 0.286 USER MOD Set 1.4: A 44 HIS : no HD1:sc= -0.243 K(o=3.9,f=3.1) USER MOD Set 1.5: A 49 CYS SG : rot 180:sc= 0.779 USER MOD Set 2.1: A 17 ASN : amide:sc= 0.832 K(o=1.6,f=-1.7) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -120:sc= 0.77 (180deg=0.206) USER MOD Set 3.1: A 15 CYS SG : rot 158:sc= 1.07 USER MOD Set 3.2: A 18 CYS SG : rot -53:sc= -0.0865 USER MOD Set 3.3: A 23 HIS : no HE2:sc= -0.421 K(o=0.91,f=-0.73) USER MOD Set 3.4: A 28 CYS SG : rot 180:sc= 0.343 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0.337 (180deg=0.273) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 34 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= -0.304 K(o=-0.3,f=-1.6) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 13 3.297 -3.886 29.791 1.00 0.00 N ATOM 218 CA VAL A 13 1.925 -3.426 30.078 1.00 0.00 C ATOM 219 C VAL A 13 1.418 -2.651 28.855 1.00 0.00 C ATOM 220 O VAL A 13 2.199 -1.942 28.222 1.00 0.00 O ATOM 221 CB VAL A 13 1.866 -2.592 31.383 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.660 -1.275 31.314 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.421 -2.283 31.801 1.00 0.00 C ATOM 0 HA VAL A 13 1.270 -4.279 30.253 1.00 0.00 H new ATOM 0 HB VAL A 13 2.339 -3.225 32.134 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.572 -0.747 32.263 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.710 -1.493 31.116 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.262 -0.652 30.513 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.426 -1.697 32.720 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.073 -1.716 31.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.117 -3.216 31.968 1.00 0.00 H new ATOM 233 N LYS A 14 0.142 -2.819 28.492 1.00 0.00 N ATOM 234 CA LYS A 14 -0.432 -2.318 27.233 1.00 0.00 C ATOM 235 C LYS A 14 -1.773 -1.596 27.446 1.00 0.00 C ATOM 236 O LYS A 14 -2.691 -2.166 28.037 1.00 0.00 O ATOM 237 CB LYS A 14 -0.576 -3.524 26.281 1.00 0.00 C ATOM 238 CG LYS A 14 -0.994 -3.132 24.857 1.00 0.00 C ATOM 239 CD LYS A 14 -1.209 -4.375 23.978 1.00 0.00 C ATOM 240 CE LYS A 14 -1.613 -3.946 22.560 1.00 0.00 C ATOM 241 NZ LYS A 14 -1.899 -5.099 21.668 1.00 0.00 N ATOM 0 H LYS A 14 -0.534 -3.315 29.073 1.00 0.00 H new ATOM 0 HA LYS A 14 0.229 -1.568 26.799 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.373 -4.059 26.239 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.313 -4.215 26.691 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.912 -2.546 24.893 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.228 -2.497 24.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.295 -4.968 23.942 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.984 -5.008 24.411 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.495 -3.309 22.616 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.813 -3.346 22.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.166 -4.751 20.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.051 -5.696 21.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.681 -5.659 22.064 1.00 0.00 H new ATOM 255 N CYS A 15 -1.916 -0.369 26.941 1.00 0.00 N ATOM 256 CA CYS A 15 -3.149 0.430 27.039 1.00 0.00 C ATOM 257 C CYS A 15 -4.315 -0.169 26.246 1.00 0.00 C ATOM 258 O CYS A 15 -4.132 -0.679 25.137 1.00 0.00 O ATOM 259 CB CYS A 15 -2.850 1.844 26.557 1.00 0.00 C ATOM 260 SG CYS A 15 -4.264 2.971 26.415 1.00 0.00 S ATOM 0 H CYS A 15 -1.166 0.110 26.442 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.465 0.436 28.082 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.126 2.290 27.239 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.369 1.777 25.581 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.845 4.201 26.456 1.00 0.00 H new ATOM 265 N PHE A 16 -5.525 -0.095 26.807 1.00 0.00 N ATOM 266 CA PHE A 16 -6.756 -0.555 26.168 1.00 0.00 C ATOM 267 C PHE A 16 -7.346 0.488 25.196 1.00 0.00 C ATOM 268 O PHE A 16 -8.039 0.104 24.253 1.00 0.00 O ATOM 269 CB PHE A 16 -7.788 -0.910 27.254 1.00 0.00 C ATOM 270 CG PHE A 16 -7.449 -1.990 28.276 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.369 -2.887 28.131 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.284 -2.108 29.402 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.131 -3.870 29.111 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.069 -3.107 30.366 1.00 0.00 C ATOM 275 CZ PHE A 16 -6.982 -3.987 30.225 1.00 0.00 C ATOM 0 H PHE A 16 -5.677 0.295 27.737 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.512 -1.436 25.574 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.013 0.004 27.804 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.705 -1.212 26.749 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.724 -2.819 27.267 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.105 -1.418 29.528 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.289 -4.539 29.007 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.735 -3.198 31.211 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.801 -4.749 30.968 1.00 0.00 H new ATOM 285 N ASN A 17 -7.088 1.790 25.396 1.00 0.00 N ATOM 286 CA ASN A 17 -7.651 2.860 24.562 1.00 0.00 C ATOM 287 C ASN A 17 -6.878 3.034 23.241 1.00 0.00 C ATOM 288 O ASN A 17 -7.480 2.949 22.169 1.00 0.00 O ATOM 289 CB ASN A 17 -7.716 4.185 25.350 1.00 0.00 C ATOM 290 CG ASN A 17 -8.373 5.321 24.553 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.120 5.110 23.605 1.00 0.00 O ATOM 292 ND2 ASN A 17 -8.110 6.566 24.901 1.00 0.00 N ATOM 0 H ASN A 17 -6.482 2.130 26.143 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.667 2.567 24.296 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.273 4.026 26.273 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.707 4.483 25.634 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.527 7.339 24.383 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.490 6.755 25.688 1.00 0.00 H new ATOM 299 N CYS A 18 -5.562 3.287 23.300 1.00 0.00 N ATOM 300 CA CYS A 18 -4.740 3.563 22.101 1.00 0.00 C ATOM 301 C CYS A 18 -3.927 2.358 21.597 1.00 0.00 C ATOM 302 O CYS A 18 -3.498 2.346 20.439 1.00 0.00 O ATOM 303 CB CYS A 18 -3.837 4.783 22.328 1.00 0.00 C ATOM 304 SG CYS A 18 -2.346 4.539 23.332 1.00 0.00 S ATOM 0 H CYS A 18 -5.035 3.307 24.173 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.450 3.784 21.304 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.529 5.161 21.353 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.436 5.563 22.798 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.671 3.989 24.464 1.00 0.00 H new ATOM 309 N GLY A 19 -3.749 1.324 22.431 1.00 0.00 N ATOM 310 CA GLY A 19 -3.093 0.057 22.072 1.00 0.00 C ATOM 311 C GLY A 19 -1.573 0.039 22.258 1.00 0.00 C ATOM 312 O GLY A 19 -0.966 -1.015 22.080 1.00 0.00 O ATOM 0 H GLY A 19 -4.066 1.346 23.400 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.527 -0.742 22.673 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.319 -0.169 21.030 1.00 0.00 H new ATOM 316 N LYS A 20 -0.936 1.160 22.612 1.00 0.00 N ATOM 317 CA LYS A 20 0.513 1.244 22.819 1.00 0.00 C ATOM 318 C LYS A 20 0.939 0.774 24.229 1.00 0.00 C ATOM 319 O LYS A 20 0.197 0.881 25.212 1.00 0.00 O ATOM 320 CB LYS A 20 0.955 2.681 22.468 1.00 0.00 C ATOM 321 CG LYS A 20 2.346 3.041 22.992 1.00 0.00 C ATOM 322 CD LYS A 20 2.805 4.459 22.639 1.00 0.00 C ATOM 323 CE LYS A 20 4.220 4.723 23.186 1.00 0.00 C ATOM 324 NZ LYS A 20 4.295 4.645 24.673 1.00 0.00 N ATOM 0 H LYS A 20 -1.419 2.046 22.765 1.00 0.00 H new ATOM 0 HA LYS A 20 1.032 0.551 22.157 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.942 2.801 21.385 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.229 3.385 22.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.353 2.929 24.076 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.068 2.328 22.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.797 4.591 21.557 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.107 5.187 23.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.911 3.999 22.755 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.550 5.710 22.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.233 4.963 24.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.563 5.255 25.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.141 3.663 24.977 1.00 0.00 H new ATOM 338 N GLU A 21 2.165 0.264 24.324 1.00 0.00 N ATOM 339 CA GLU A 21 2.836 -0.153 25.549 1.00 0.00 C ATOM 340 C GLU A 21 3.303 0.970 26.486 1.00 0.00 C ATOM 341 O GLU A 21 3.335 2.161 26.155 1.00 0.00 O ATOM 342 CB GLU A 21 4.015 -1.044 25.164 1.00 0.00 C ATOM 343 CG GLU A 21 3.448 -2.305 24.518 1.00 0.00 C ATOM 344 CD GLU A 21 3.683 -2.357 23.005 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.248 -1.420 22.296 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.304 -3.343 22.541 1.00 0.00 O ATOM 0 H GLU A 21 2.749 0.123 23.499 1.00 0.00 H new ATOM 0 HA GLU A 21 2.086 -0.682 26.137 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.678 -0.524 24.472 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.607 -1.297 26.044 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.903 -3.181 24.982 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.378 -2.359 24.716 1.00 0.00 H new ATOM 353 N GLY A 22 3.708 0.534 27.679 1.00 0.00 N ATOM 354 CA GLY A 22 4.401 1.338 28.695 1.00 0.00 C ATOM 355 C GLY A 22 3.477 2.121 29.627 1.00 0.00 C ATOM 356 O GLY A 22 3.964 2.868 30.475 1.00 0.00 O ATOM 0 H GLY A 22 3.557 -0.429 27.980 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.027 0.679 29.296 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.067 2.039 28.192 1.00 0.00 H new ATOM 360 N HIS A 23 2.160 1.964 29.485 1.00 0.00 N ATOM 361 CA HIS A 23 1.143 2.683 30.243 1.00 0.00 C ATOM 362 C HIS A 23 -0.224 1.956 30.233 1.00 0.00 C ATOM 363 O HIS A 23 -0.408 0.925 29.581 1.00 0.00 O ATOM 364 CB HIS A 23 1.056 4.123 29.691 1.00 0.00 C ATOM 365 CG HIS A 23 0.400 4.228 28.344 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.974 3.938 27.131 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.897 4.584 28.104 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.042 4.126 26.180 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.115 4.534 26.724 1.00 0.00 N ATOM 0 H HIS A 23 1.761 1.308 28.814 1.00 0.00 H new ATOM 0 HA HIS A 23 1.430 2.719 31.294 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.504 4.739 30.401 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.062 4.536 29.626 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.936 3.634 26.978 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.628 4.857 28.851 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.203 3.970 25.123 1.00 0.00 H new ATOM 377 N ILE A 24 -1.187 2.533 30.957 1.00 0.00 N ATOM 378 CA ILE A 24 -2.591 2.108 31.067 1.00 0.00 C ATOM 379 C ILE A 24 -3.509 3.294 30.745 1.00 0.00 C ATOM 380 O ILE A 24 -3.084 4.442 30.879 1.00 0.00 O ATOM 381 CB ILE A 24 -2.870 1.553 32.488 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.636 2.608 33.603 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.026 0.288 32.729 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.035 2.123 35.001 1.00 0.00 C ATOM 0 H ILE A 24 -0.998 3.363 31.519 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.790 1.310 30.352 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.927 1.293 32.538 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.582 2.887 33.612 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.203 3.508 33.364 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.226 -0.098 33.729 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.286 -0.469 31.989 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.968 0.534 32.640 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.844 2.912 35.728 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.095 1.871 35.010 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.450 1.241 35.261 1.00 0.00 H new ATOM 396 N ALA A 25 -4.773 3.061 30.383 1.00 0.00 N ATOM 397 CA ALA A 25 -5.693 4.129 29.975 1.00 0.00 C ATOM 398 C ALA A 25 -5.917 5.222 31.043 1.00 0.00 C ATOM 399 O ALA A 25 -6.165 6.377 30.695 1.00 0.00 O ATOM 400 CB ALA A 25 -7.021 3.483 29.559 1.00 0.00 C ATOM 0 H ALA A 25 -5.188 2.129 30.364 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.234 4.657 29.139 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.722 4.259 29.251 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.848 2.799 28.728 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.437 2.932 30.402 1.00 0.00 H new ATOM 406 N LYS A 26 -5.776 4.892 32.333 1.00 0.00 N ATOM 407 CA LYS A 26 -5.816 5.847 33.457 1.00 0.00 C ATOM 408 C LYS A 26 -4.655 6.864 33.428 1.00 0.00 C ATOM 409 O LYS A 26 -4.800 8.005 33.868 1.00 0.00 O ATOM 410 CB LYS A 26 -5.805 5.022 34.759 1.00 0.00 C ATOM 411 CG LYS A 26 -6.272 5.823 35.984 1.00 0.00 C ATOM 412 CD LYS A 26 -6.323 4.922 37.227 1.00 0.00 C ATOM 413 CE LYS A 26 -6.929 5.685 38.412 1.00 0.00 C ATOM 414 NZ LYS A 26 -6.956 4.854 39.645 1.00 0.00 N ATOM 0 H LYS A 26 -5.627 3.929 32.636 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.721 6.450 33.383 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.448 4.151 34.635 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.796 4.651 34.938 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.594 6.658 36.160 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.258 6.247 35.794 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.917 4.033 37.016 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.319 4.582 37.480 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.351 6.590 38.596 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.942 5.999 38.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.372 5.403 40.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.529 4.002 39.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.986 4.575 39.897 1.00 0.00 H new ATOM 428 N ASN A 27 -3.511 6.438 32.891 1.00 0.00 N ATOM 429 CA ASN A 27 -2.269 7.203 32.740 1.00 0.00 C ATOM 430 C ASN A 27 -2.127 7.807 31.319 1.00 0.00 C ATOM 431 O ASN A 27 -1.381 8.766 31.109 1.00 0.00 O ATOM 432 CB ASN A 27 -1.138 6.213 33.069 1.00 0.00 C ATOM 433 CG ASN A 27 0.239 6.823 33.308 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.428 8.028 33.425 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.246 5.975 33.422 1.00 0.00 N ATOM 0 H ASN A 27 -3.420 5.490 32.526 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.246 8.065 33.407 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.423 5.650 33.958 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.059 5.498 32.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.187 6.322 33.608 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.083 4.973 33.324 1.00 0.00 H new ATOM 442 N CYS A 28 -2.858 7.262 30.337 1.00 0.00 N ATOM 443 CA CYS A 28 -2.879 7.696 28.934 1.00 0.00 C ATOM 444 C CYS A 28 -3.300 9.163 28.728 1.00 0.00 C ATOM 445 O CYS A 28 -4.092 9.714 29.499 1.00 0.00 O ATOM 446 CB CYS A 28 -3.814 6.784 28.137 1.00 0.00 C ATOM 447 SG CYS A 28 -3.714 7.025 26.347 1.00 0.00 S ATOM 0 H CYS A 28 -3.479 6.471 30.507 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.851 7.624 28.579 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.578 5.745 28.368 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.840 6.958 28.461 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.536 6.212 25.753 1.00 0.00 H new ATOM 452 N ARG A 29 -2.780 9.769 27.652 1.00 0.00 N ATOM 453 CA ARG A 29 -3.074 11.136 27.195 1.00 0.00 C ATOM 454 C ARG A 29 -3.833 11.185 25.850 1.00 0.00 C ATOM 455 O ARG A 29 -4.156 12.277 25.375 1.00 0.00 O ATOM 456 CB ARG A 29 -1.756 11.930 27.099 1.00 0.00 C ATOM 457 CG ARG A 29 -1.054 12.075 28.461 1.00 0.00 C ATOM 458 CD ARG A 29 0.210 12.936 28.341 1.00 0.00 C ATOM 459 NE ARG A 29 0.909 13.052 29.635 1.00 0.00 N ATOM 460 CZ ARG A 29 0.657 13.923 30.606 1.00 0.00 C ATOM 461 NH1 ARG A 29 -0.303 14.821 30.516 1.00 0.00 N ATOM 462 NH2 ARG A 29 1.382 13.901 31.705 1.00 0.00 N ATOM 0 H ARG A 29 -2.109 9.296 27.046 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.740 11.588 27.930 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.085 11.431 26.400 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.961 12.920 26.692 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.738 12.526 29.180 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.791 11.089 28.845 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.881 12.498 27.602 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.058 13.929 27.980 1.00 0.00 H new ATOM 0 HE ARG A 29 1.668 12.392 29.802 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.884 14.864 29.679 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.465 15.473 31.284 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.132 13.218 31.807 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.193 14.567 32.454 1.00 0.00 H new ATOM 476 N ALA A 30 -4.123 10.041 25.215 1.00 0.00 N ATOM 477 CA ALA A 30 -4.886 9.971 23.961 1.00 0.00 C ATOM 478 C ALA A 30 -6.371 10.363 24.170 1.00 0.00 C ATOM 479 O ALA A 30 -6.880 10.220 25.290 1.00 0.00 O ATOM 480 CB ALA A 30 -4.749 8.551 23.388 1.00 0.00 C ATOM 0 H ALA A 30 -3.831 9.127 25.562 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.482 10.691 23.250 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.309 8.479 22.456 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.698 8.336 23.197 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.143 7.830 24.104 1.00 0.00 H new ATOM 486 N PRO A 31 -7.084 10.825 23.120 1.00 0.00 N ATOM 487 CA PRO A 31 -8.504 11.150 23.207 1.00 0.00 C ATOM 488 C PRO A 31 -9.335 9.897 23.511 1.00 0.00 C ATOM 489 O PRO A 31 -9.031 8.797 23.045 1.00 0.00 O ATOM 490 CB PRO A 31 -8.877 11.790 21.865 1.00 0.00 C ATOM 491 CG PRO A 31 -7.846 11.214 20.897 1.00 0.00 C ATOM 492 CD PRO A 31 -6.598 11.081 21.768 1.00 0.00 C ATOM 0 HA PRO A 31 -8.713 11.840 24.025 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.894 11.534 21.567 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.822 12.878 21.910 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.163 10.252 20.495 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.677 11.875 20.047 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.963 10.267 21.420 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.998 11.990 21.733 1.00 0.00 H new ATOM 500 N ARG A 32 -10.385 10.078 24.318 1.00 0.00 N ATOM 501 CA ARG A 32 -11.245 8.999 24.812 1.00 0.00 C ATOM 502 C ARG A 32 -12.507 8.875 23.948 1.00 0.00 C ATOM 503 O ARG A 32 -13.146 9.866 23.589 1.00 0.00 O ATOM 504 CB ARG A 32 -11.552 9.202 26.306 1.00 0.00 C ATOM 505 CG ARG A 32 -10.265 9.354 27.140 1.00 0.00 C ATOM 506 CD ARG A 32 -10.543 9.392 28.648 1.00 0.00 C ATOM 507 NE ARG A 32 -9.309 9.623 29.427 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.316 8.766 29.650 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.292 7.548 29.156 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.296 9.114 30.401 1.00 0.00 N ATOM 0 H ARG A 32 -10.667 10.999 24.653 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.719 8.048 24.726 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.173 10.089 26.432 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.127 8.354 26.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.593 8.525 26.919 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.751 10.269 26.845 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.263 10.181 28.865 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.998 8.451 28.958 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.206 10.549 29.843 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.060 7.220 28.570 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.505 6.931 29.358 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.263 10.045 30.816 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.537 8.453 30.569 1.00 0.00 H new ATOM 524 N LYS A 33 -12.823 7.633 23.583 1.00 0.00 N ATOM 525 CA LYS A 33 -13.853 7.254 22.601 1.00 0.00 C ATOM 526 C LYS A 33 -15.303 7.545 23.060 1.00 0.00 C ATOM 527 O LYS A 33 -15.554 7.938 24.199 1.00 0.00 O ATOM 528 CB LYS A 33 -13.638 5.762 22.255 1.00 0.00 C ATOM 529 CG LYS A 33 -12.306 5.528 21.518 1.00 0.00 C ATOM 530 CD LYS A 33 -12.076 4.045 21.194 1.00 0.00 C ATOM 531 CE LYS A 33 -10.908 3.843 20.214 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.604 4.311 20.755 1.00 0.00 N ATOM 0 H LYS A 33 -12.349 6.821 23.979 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.736 7.877 21.714 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.654 5.171 23.171 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.463 5.411 21.634 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.298 6.106 20.594 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.484 5.896 22.131 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.874 3.500 22.116 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.985 3.622 20.766 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.831 2.785 19.963 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.123 4.376 19.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.219 5.055 20.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.742 4.692 21.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.937 3.514 20.792 1.00 0.00 H new ATOM 546 N LYS A 34 -16.283 7.280 22.188 1.00 0.00 N ATOM 547 CA LYS A 34 -17.727 7.313 22.509 1.00 0.00 C ATOM 548 C LYS A 34 -18.260 5.972 23.071 1.00 0.00 C ATOM 549 O LYS A 34 -19.466 5.706 23.064 1.00 0.00 O ATOM 550 CB LYS A 34 -18.506 7.790 21.264 1.00 0.00 C ATOM 551 CG LYS A 34 -18.130 9.220 20.842 1.00 0.00 C ATOM 552 CD LYS A 34 -18.985 9.685 19.655 1.00 0.00 C ATOM 553 CE LYS A 34 -18.595 11.115 19.253 1.00 0.00 C ATOM 554 NZ LYS A 34 -19.405 11.604 18.108 1.00 0.00 N ATOM 0 H LYS A 34 -16.097 7.031 21.217 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.883 8.024 23.320 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -18.312 7.108 20.436 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.575 7.746 21.470 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -18.268 9.900 21.683 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -17.075 9.258 20.572 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.846 9.011 18.810 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -20.041 9.649 19.921 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -18.729 11.782 20.105 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.538 11.143 18.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -19.114 12.572 17.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -19.258 10.982 17.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -20.412 11.601 18.368 1.00 0.00 H new ATOM 568 N GLY A 35 -17.354 5.106 23.535 1.00 0.00 N ATOM 569 CA GLY A 35 -17.638 3.745 23.999 1.00 0.00 C ATOM 570 C GLY A 35 -16.493 3.069 24.749 1.00 0.00 C ATOM 571 O GLY A 35 -15.399 3.615 24.896 1.00 0.00 O ATOM 0 H GLY A 35 -16.364 5.343 23.600 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.512 3.774 24.650 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.901 3.131 23.138 1.00 0.00 H new ATOM 575 N CYS A 36 -16.782 1.860 25.216 1.00 0.00 N ATOM 576 CA CYS A 36 -15.927 0.988 26.023 1.00 0.00 C ATOM 577 C CYS A 36 -14.611 0.608 25.338 1.00 0.00 C ATOM 578 O CYS A 36 -14.594 0.279 24.150 1.00 0.00 O ATOM 579 CB CYS A 36 -16.751 -0.260 26.318 1.00 0.00 C ATOM 580 SG CYS A 36 -15.976 -1.563 27.303 1.00 0.00 S ATOM 0 H CYS A 36 -17.687 1.429 25.028 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.629 1.518 26.928 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.661 0.052 26.831 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.055 -0.695 25.366 1.00 0.00 H new ATOM 0 HG CYS A 36 -16.845 -2.052 28.137 1.00 0.00 H new ATOM 585 N TRP A 37 -13.502 0.603 26.083 1.00 0.00 N ATOM 586 CA TRP A 37 -12.209 0.101 25.604 1.00 0.00 C ATOM 587 C TRP A 37 -12.066 -1.429 25.742 1.00 0.00 C ATOM 588 O TRP A 37 -11.199 -2.020 25.096 1.00 0.00 O ATOM 589 CB TRP A 37 -11.075 0.804 26.365 1.00 0.00 C ATOM 590 CG TRP A 37 -11.087 2.303 26.392 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.322 3.127 25.345 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.872 3.176 27.542 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.278 4.441 25.770 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.023 4.527 27.118 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.602 2.963 28.909 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.950 5.605 28.009 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.542 4.035 29.818 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.733 5.356 29.373 1.00 0.00 C ATOM 0 H TRP A 37 -13.475 0.949 27.042 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.150 0.325 24.539 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.090 0.449 27.395 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.128 0.483 25.931 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.515 2.807 24.332 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.417 5.246 25.160 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.438 1.957 29.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -11.060 6.618 27.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.348 3.843 30.863 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.713 6.174 30.078 1.00 0.00 H new ATOM 609 N LYS A 38 -12.891 -2.080 26.575 1.00 0.00 N ATOM 610 CA LYS A 38 -12.794 -3.515 26.884 1.00 0.00 C ATOM 611 C LYS A 38 -13.631 -4.407 25.941 1.00 0.00 C ATOM 612 O LYS A 38 -13.162 -5.486 25.570 1.00 0.00 O ATOM 613 CB LYS A 38 -13.112 -3.711 28.381 1.00 0.00 C ATOM 614 CG LYS A 38 -12.930 -5.168 28.838 1.00 0.00 C ATOM 615 CD LYS A 38 -12.917 -5.320 30.368 1.00 0.00 C ATOM 616 CE LYS A 38 -14.198 -4.867 31.085 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.382 -5.695 30.735 1.00 0.00 N ATOM 0 H LYS A 38 -13.658 -1.616 27.062 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.775 -3.854 26.697 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.465 -3.065 28.974 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.138 -3.399 28.575 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.735 -5.776 28.425 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.996 -5.557 28.432 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.736 -6.367 30.611 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.077 -4.750 30.766 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.039 -4.908 32.163 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.401 -3.826 30.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.918 -5.916 31.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.990 -5.170 30.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.067 -6.579 30.287 1.00 0.00 H new ATOM 631 N CYS A 39 -14.818 -3.963 25.504 1.00 0.00 N ATOM 632 CA CYS A 39 -15.623 -4.661 24.466 1.00 0.00 C ATOM 633 C CYS A 39 -15.827 -3.888 23.150 1.00 0.00 C ATOM 634 O CYS A 39 -16.112 -4.508 22.121 1.00 0.00 O ATOM 635 CB CYS A 39 -16.984 -5.110 25.016 1.00 0.00 C ATOM 636 SG CYS A 39 -18.271 -3.837 25.163 1.00 0.00 S ATOM 0 H CYS A 39 -15.256 -3.111 25.854 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.013 -5.527 24.209 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.364 -5.904 24.374 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.824 -5.546 26.002 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.821 -2.845 25.873 1.00 0.00 H new ATOM 641 N GLY A 40 -15.651 -2.559 23.147 1.00 0.00 N ATOM 642 CA GLY A 40 -15.773 -1.698 21.957 1.00 0.00 C ATOM 643 C GLY A 40 -17.152 -1.056 21.760 1.00 0.00 C ATOM 644 O GLY A 40 -17.283 -0.171 20.912 1.00 0.00 O ATOM 0 H GLY A 40 -15.414 -2.038 23.991 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.026 -0.907 22.022 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.535 -2.290 21.073 1.00 0.00 H new ATOM 648 N LYS A 41 -18.183 -1.473 22.503 1.00 0.00 N ATOM 649 CA LYS A 41 -19.561 -0.976 22.340 1.00 0.00 C ATOM 650 C LYS A 41 -19.788 0.402 23.000 1.00 0.00 C ATOM 651 O LYS A 41 -19.113 0.772 23.965 1.00 0.00 O ATOM 652 CB LYS A 41 -20.559 -2.016 22.880 1.00 0.00 C ATOM 653 CG LYS A 41 -20.485 -3.370 22.157 1.00 0.00 C ATOM 654 CD LYS A 41 -21.473 -4.362 22.788 1.00 0.00 C ATOM 655 CE LYS A 41 -21.305 -5.786 22.239 1.00 0.00 C ATOM 656 NZ LYS A 41 -21.699 -5.903 20.809 1.00 0.00 N ATOM 0 H LYS A 41 -18.088 -2.170 23.241 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.729 -0.831 21.273 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.372 -2.170 23.943 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.570 -1.619 22.789 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.715 -3.239 21.100 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.472 -3.767 22.216 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -21.332 -4.373 23.869 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.492 -4.022 22.603 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -20.265 -6.093 22.351 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -21.906 -6.473 22.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -21.565 -6.884 20.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -22.699 -5.637 20.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -21.109 -5.269 20.233 1.00 0.00 H new ATOM 670 N GLU A 42 -20.749 1.168 22.479 1.00 0.00 N ATOM 671 CA GLU A 42 -21.082 2.519 22.950 1.00 0.00 C ATOM 672 C GLU A 42 -21.925 2.538 24.243 1.00 0.00 C ATOM 673 O GLU A 42 -22.498 1.525 24.655 1.00 0.00 O ATOM 674 CB GLU A 42 -21.766 3.314 21.819 1.00 0.00 C ATOM 675 CG GLU A 42 -23.146 2.775 21.413 1.00 0.00 C ATOM 676 CD GLU A 42 -23.741 3.604 20.264 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.495 3.266 19.081 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.464 4.592 20.534 1.00 0.00 O ATOM 0 H GLU A 42 -21.332 0.861 21.700 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.142 3.002 23.217 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.873 4.352 22.134 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.116 3.311 20.944 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.058 1.732 21.107 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.818 2.800 22.271 1.00 0.00 H new ATOM 685 N GLY A 43 -22.014 3.717 24.874 1.00 0.00 N ATOM 686 CA GLY A 43 -22.963 4.010 25.960 1.00 0.00 C ATOM 687 C GLY A 43 -22.545 3.635 27.385 1.00 0.00 C ATOM 688 O GLY A 43 -23.354 3.813 28.295 1.00 0.00 O ATOM 0 H GLY A 43 -21.417 4.510 24.640 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.175 5.079 25.942 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -23.898 3.496 25.737 1.00 0.00 H new ATOM 692 N HIS A 44 -21.323 3.145 27.617 1.00 0.00 N ATOM 693 CA HIS A 44 -20.843 2.768 28.952 1.00 0.00 C ATOM 694 C HIS A 44 -19.308 2.886 29.124 1.00 0.00 C ATOM 695 O HIS A 44 -18.547 2.874 28.151 1.00 0.00 O ATOM 696 CB HIS A 44 -21.366 1.356 29.288 1.00 0.00 C ATOM 697 CG HIS A 44 -20.806 0.237 28.451 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.344 -0.259 27.290 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.695 -0.510 28.726 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.572 -1.282 26.878 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.544 -1.474 27.719 1.00 0.00 N ATOM 0 H HIS A 44 -20.634 2.998 26.879 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.244 3.486 29.668 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.147 1.147 30.335 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.451 1.356 29.183 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.042 -0.380 29.577 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.755 -1.869 25.990 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -18.807 -2.175 27.642 1.00 0.00 H new ATOM 709 N GLN A 45 -18.864 2.984 30.383 1.00 0.00 N ATOM 710 CA GLN A 45 -17.459 2.874 30.788 1.00 0.00 C ATOM 711 C GLN A 45 -17.155 1.413 31.149 1.00 0.00 C ATOM 712 O GLN A 45 -18.019 0.703 31.666 1.00 0.00 O ATOM 713 CB GLN A 45 -17.177 3.768 32.010 1.00 0.00 C ATOM 714 CG GLN A 45 -17.183 5.274 31.691 1.00 0.00 C ATOM 715 CD GLN A 45 -16.781 6.141 32.895 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.686 5.690 34.032 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.524 7.422 32.723 1.00 0.00 N ATOM 0 H GLN A 45 -19.492 3.147 31.170 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.826 3.199 29.962 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -17.924 3.565 32.777 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.208 3.499 32.430 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.499 5.468 30.865 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.178 5.565 31.356 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.592 7.835 31.793 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.257 8.000 33.520 1.00 0.00 H new ATOM 726 N MET A 46 -15.921 0.955 30.924 1.00 0.00 N ATOM 727 CA MET A 46 -15.567 -0.467 31.037 1.00 0.00 C ATOM 728 C MET A 46 -15.643 -1.073 32.456 1.00 0.00 C ATOM 729 O MET A 46 -15.591 -2.294 32.592 1.00 0.00 O ATOM 730 CB MET A 46 -14.213 -0.706 30.364 1.00 0.00 C ATOM 731 CG MET A 46 -13.053 0.025 31.031 1.00 0.00 C ATOM 732 SD MET A 46 -11.455 -0.495 30.386 1.00 0.00 S ATOM 733 CE MET A 46 -10.382 0.356 31.565 1.00 0.00 C ATOM 0 H MET A 46 -15.140 1.555 30.659 1.00 0.00 H new ATOM 0 HA MET A 46 -16.347 -1.017 30.510 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.003 -1.776 30.363 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.276 -0.392 29.322 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.170 1.099 30.883 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.084 -0.154 32.106 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.339 0.150 31.323 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.561 1.430 31.511 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.597 0.003 32.573 1.00 0.00 H new ATOM 743 N LYS A 47 -15.813 -0.268 33.513 1.00 0.00 N ATOM 744 CA LYS A 47 -16.138 -0.759 34.867 1.00 0.00 C ATOM 745 C LYS A 47 -17.630 -1.106 35.064 1.00 0.00 C ATOM 746 O LYS A 47 -17.960 -1.885 35.959 1.00 0.00 O ATOM 747 CB LYS A 47 -15.655 0.222 35.951 1.00 0.00 C ATOM 748 CG LYS A 47 -16.014 1.694 35.709 1.00 0.00 C ATOM 749 CD LYS A 47 -15.707 2.557 36.940 1.00 0.00 C ATOM 750 CE LYS A 47 -16.063 4.021 36.657 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.536 4.937 37.702 1.00 0.00 N ATOM 0 H LYS A 47 -15.730 0.747 33.457 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.594 -1.697 34.975 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.075 -0.085 36.909 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.572 0.139 36.037 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.456 2.070 34.852 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.072 1.776 35.461 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.274 2.196 37.798 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.651 2.474 37.198 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.661 4.310 35.686 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.146 4.125 36.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.800 5.916 37.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.939 4.679 38.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.500 4.858 37.742 1.00 0.00 H new ATOM 765 N ASP A 48 -18.528 -0.574 34.228 1.00 0.00 N ATOM 766 CA ASP A 48 -19.948 -0.966 34.168 1.00 0.00 C ATOM 767 C ASP A 48 -20.163 -2.209 33.275 1.00 0.00 C ATOM 768 O ASP A 48 -21.215 -2.847 33.313 1.00 0.00 O ATOM 769 CB ASP A 48 -20.762 0.236 33.664 1.00 0.00 C ATOM 770 CG ASP A 48 -22.281 0.018 33.777 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.784 -0.122 34.917 1.00 0.00 O ATOM 772 OD2 ASP A 48 -22.970 0.036 32.728 1.00 0.00 O ATOM 0 H ASP A 48 -18.287 0.157 33.558 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.287 -1.247 35.165 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.483 1.122 34.234 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.504 0.433 32.623 1.00 0.00 H new ATOM 777 N CYS A 49 -19.144 -2.575 32.490 1.00 0.00 N ATOM 778 CA CYS A 49 -19.097 -3.743 31.606 1.00 0.00 C ATOM 779 C CYS A 49 -18.842 -5.047 32.389 1.00 0.00 C ATOM 780 O CYS A 49 -17.759 -5.642 32.327 1.00 0.00 O ATOM 781 CB CYS A 49 -18.046 -3.459 30.528 1.00 0.00 C ATOM 782 SG CYS A 49 -18.009 -4.600 29.129 1.00 0.00 S ATOM 0 H CYS A 49 -18.281 -2.032 32.453 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.062 -3.904 31.126 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.212 -2.452 30.145 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.063 -3.462 30.999 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.077 -4.238 28.298 1.00 0.00 H new