USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=11 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 158:sc= 1.83 USER MOD Set 1.2: A 39 CYS SG : rot -55:sc= 0.265 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.377 K(o=2.5,f=-1!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 151:sc= 1.12 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= -0.0259 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.391 K(o=0.91,f=0.19) USER MOD Set 2.4: A 28 CYS SG : rot 180:sc= 0.209 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= 1.06 (180deg=0.863) USER MOD Single : A 17 ASN : amide:sc= 0.323 K(o=0.32,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0218) 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 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 156:sc= 1.18 (180deg=0.8) USER MOD Single : A 45 GLN : amide:sc= -0.338 K(o=-0.34,f=-1.7) 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 3.276 -3.717 30.091 1.00 0.00 N ATOM 218 CA VAL A 13 1.845 -3.364 30.128 1.00 0.00 C ATOM 219 C VAL A 13 1.438 -2.622 28.843 1.00 0.00 C ATOM 220 O VAL A 13 2.272 -1.943 28.245 1.00 0.00 O ATOM 221 CB VAL A 13 1.525 -2.561 31.413 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.062 -1.120 31.395 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.025 -2.560 31.719 1.00 0.00 C ATOM 0 HA VAL A 13 1.247 -4.275 30.165 1.00 0.00 H new ATOM 0 HB VAL A 13 2.053 -3.083 32.211 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.799 -0.622 32.328 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.146 -1.137 31.286 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.622 -0.578 30.558 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.161 -1.987 32.627 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.516 -2.108 30.888 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.318 -3.585 31.860 1.00 0.00 H new ATOM 233 N LYS A 14 0.179 -2.745 28.404 1.00 0.00 N ATOM 234 CA LYS A 14 -0.321 -2.147 27.153 1.00 0.00 C ATOM 235 C LYS A 14 -1.698 -1.475 27.312 1.00 0.00 C ATOM 236 O LYS A 14 -2.626 -2.075 27.852 1.00 0.00 O ATOM 237 CB LYS A 14 -0.348 -3.264 26.093 1.00 0.00 C ATOM 238 CG LYS A 14 -0.614 -2.791 24.656 1.00 0.00 C ATOM 239 CD LYS A 14 -0.693 -4.011 23.722 1.00 0.00 C ATOM 240 CE LYS A 14 -1.029 -3.622 22.275 1.00 0.00 C ATOM 241 NZ LYS A 14 0.170 -3.250 21.478 1.00 0.00 N ATOM 0 H LYS A 14 -0.533 -3.269 28.912 1.00 0.00 H new ATOM 0 HA LYS A 14 0.344 -1.340 26.847 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.607 -3.788 26.116 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.115 -3.987 26.369 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.545 -2.226 24.614 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.181 -2.120 24.329 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.259 -4.541 23.741 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.450 -4.701 24.094 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.536 -4.456 21.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.727 -2.785 22.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.125 -2.717 20.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.802 -2.661 22.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.673 -4.112 21.184 1.00 0.00 H new ATOM 255 N CYS A 15 -1.852 -0.243 26.817 1.00 0.00 N ATOM 256 CA CYS A 15 -3.090 0.549 26.892 1.00 0.00 C ATOM 257 C CYS A 15 -4.248 -0.064 26.097 1.00 0.00 C ATOM 258 O CYS A 15 -4.048 -0.592 25.000 1.00 0.00 O ATOM 259 CB CYS A 15 -2.786 1.956 26.386 1.00 0.00 C ATOM 260 SG CYS A 15 -4.175 3.123 26.343 1.00 0.00 S ATOM 0 H CYS A 15 -1.097 0.248 26.338 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.418 0.568 27.931 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.003 2.382 27.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.378 1.875 25.378 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.729 4.335 26.494 1.00 0.00 H new ATOM 265 N PHE A 16 -5.468 0.021 26.636 1.00 0.00 N ATOM 266 CA PHE A 16 -6.691 -0.426 25.966 1.00 0.00 C ATOM 267 C PHE A 16 -7.321 0.672 25.081 1.00 0.00 C ATOM 268 O PHE A 16 -8.094 0.342 24.178 1.00 0.00 O ATOM 269 CB PHE A 16 -7.721 -0.892 27.010 1.00 0.00 C ATOM 270 CG PHE A 16 -7.356 -1.974 28.015 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.248 -2.833 27.855 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.197 -2.141 29.133 1.00 0.00 C ATOM 273 CE1 PHE A 16 -5.982 -3.826 28.817 1.00 0.00 C ATOM 274 CE2 PHE A 16 -7.938 -3.139 30.086 1.00 0.00 C ATOM 275 CZ PHE A 16 -6.828 -3.984 29.929 1.00 0.00 C ATOM 0 H PHE A 16 -5.635 0.408 27.565 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.410 -1.253 25.313 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.026 -0.013 27.578 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.599 -1.240 26.465 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.604 -2.729 26.994 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.052 -1.493 29.259 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.123 -4.470 28.700 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.591 -3.256 30.938 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.625 -4.753 30.660 1.00 0.00 H new ATOM 285 N ASN A 17 -7.012 1.955 25.321 1.00 0.00 N ATOM 286 CA ASN A 17 -7.578 3.087 24.575 1.00 0.00 C ATOM 287 C ASN A 17 -6.815 3.346 23.264 1.00 0.00 C ATOM 288 O ASN A 17 -7.383 3.181 22.184 1.00 0.00 O ATOM 289 CB ASN A 17 -7.619 4.346 25.463 1.00 0.00 C ATOM 290 CG ASN A 17 -8.255 5.534 24.734 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.306 5.425 24.114 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.634 6.698 24.766 1.00 0.00 N ATOM 0 H ASN A 17 -6.354 2.238 26.047 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.600 2.830 24.297 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.183 4.132 26.371 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.606 4.608 25.770 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.029 7.501 24.276 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.759 6.795 25.281 1.00 0.00 H new ATOM 299 N CYS A 18 -5.535 3.736 23.340 1.00 0.00 N ATOM 300 CA CYS A 18 -4.721 4.057 22.149 1.00 0.00 C ATOM 301 C CYS A 18 -3.946 2.854 21.588 1.00 0.00 C ATOM 302 O CYS A 18 -3.544 2.866 20.421 1.00 0.00 O ATOM 303 CB CYS A 18 -3.781 5.241 22.422 1.00 0.00 C ATOM 304 SG CYS A 18 -2.277 4.906 23.382 1.00 0.00 S ATOM 0 H CYS A 18 -5.033 3.839 24.222 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.430 4.344 21.373 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.482 5.662 21.462 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.350 6.010 22.944 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.591 4.271 24.472 1.00 0.00 H new ATOM 309 N GLY A 19 -3.778 1.793 22.390 1.00 0.00 N ATOM 310 CA GLY A 19 -3.172 0.517 21.985 1.00 0.00 C ATOM 311 C GLY A 19 -1.663 0.418 22.210 1.00 0.00 C ATOM 312 O GLY A 19 -1.087 -0.618 21.891 1.00 0.00 O ATOM 0 H GLY A 19 -4.069 1.799 23.368 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.659 -0.290 22.533 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.378 0.354 20.927 1.00 0.00 H new ATOM 316 N LYS A 20 -0.994 1.456 22.721 1.00 0.00 N ATOM 317 CA LYS A 20 0.468 1.472 22.880 1.00 0.00 C ATOM 318 C LYS A 20 0.941 0.896 24.232 1.00 0.00 C ATOM 319 O LYS A 20 0.289 1.042 25.270 1.00 0.00 O ATOM 320 CB LYS A 20 0.988 2.911 22.684 1.00 0.00 C ATOM 321 CG LYS A 20 1.124 3.379 21.225 1.00 0.00 C ATOM 322 CD LYS A 20 -0.182 3.383 20.414 1.00 0.00 C ATOM 323 CE LYS A 20 -0.030 4.052 19.040 1.00 0.00 C ATOM 324 NZ LYS A 20 0.132 5.527 19.140 1.00 0.00 N ATOM 0 H LYS A 20 -1.450 2.312 23.037 1.00 0.00 H new ATOM 0 HA LYS A 20 0.886 0.817 22.116 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.317 3.594 23.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.963 2.994 23.165 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.538 4.387 21.221 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.845 2.736 20.720 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.522 2.356 20.277 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.955 3.902 20.982 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.834 3.629 18.527 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.905 3.826 18.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.129 5.942 18.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.653 5.926 19.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.034 5.746 19.610 1.00 0.00 H new ATOM 338 N GLU A 21 2.106 0.250 24.216 1.00 0.00 N ATOM 339 CA GLU A 21 2.858 -0.226 25.373 1.00 0.00 C ATOM 340 C GLU A 21 3.326 0.876 26.339 1.00 0.00 C ATOM 341 O GLU A 21 3.359 2.067 26.018 1.00 0.00 O ATOM 342 CB GLU A 21 4.042 -1.042 24.867 1.00 0.00 C ATOM 343 CG GLU A 21 3.501 -2.336 24.259 1.00 0.00 C ATOM 344 CD GLU A 21 3.370 -2.281 22.732 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.359 -1.717 22.251 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.258 -2.800 22.019 1.00 0.00 O ATOM 0 H GLU A 21 2.578 0.032 23.339 1.00 0.00 H new ATOM 0 HA GLU A 21 2.179 -0.835 25.969 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.603 -0.477 24.123 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.729 -1.263 25.684 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.161 -3.160 24.531 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.525 -2.553 24.693 1.00 0.00 H new ATOM 353 N GLY A 22 3.726 0.437 27.536 1.00 0.00 N ATOM 354 CA GLY A 22 4.411 1.243 28.557 1.00 0.00 C ATOM 355 C GLY A 22 3.489 1.999 29.516 1.00 0.00 C ATOM 356 O GLY A 22 3.990 2.691 30.402 1.00 0.00 O ATOM 0 H GLY A 22 3.577 -0.527 27.834 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.058 0.588 29.141 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.057 1.964 28.055 1.00 0.00 H new ATOM 360 N HIS A 23 2.168 1.877 29.370 1.00 0.00 N ATOM 361 CA HIS A 23 1.172 2.575 30.182 1.00 0.00 C ATOM 362 C HIS A 23 -0.224 1.900 30.145 1.00 0.00 C ATOM 363 O HIS A 23 -0.458 0.932 29.416 1.00 0.00 O ATOM 364 CB HIS A 23 1.130 4.057 29.744 1.00 0.00 C ATOM 365 CG HIS A 23 0.487 4.290 28.407 1.00 0.00 C ATOM 366 ND1 HIS A 23 1.103 4.226 27.183 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.827 4.589 28.181 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.178 4.485 26.242 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.019 4.716 26.802 1.00 0.00 N ATOM 0 H HIS A 23 1.751 1.272 28.663 1.00 0.00 H new ATOM 0 HA HIS A 23 1.471 2.519 31.229 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.591 4.631 30.498 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.149 4.444 29.716 1.00 0.00 H new ATOM 0 HD1 HIS A 23 2.088 4.019 27.016 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.588 4.707 28.939 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.372 4.504 25.180 1.00 0.00 H new ATOM 377 N ILE A 24 -1.153 2.444 30.938 1.00 0.00 N ATOM 378 CA ILE A 24 -2.571 2.054 31.045 1.00 0.00 C ATOM 379 C ILE A 24 -3.469 3.263 30.757 1.00 0.00 C ATOM 380 O ILE A 24 -3.030 4.398 30.943 1.00 0.00 O ATOM 381 CB ILE A 24 -2.863 1.476 32.454 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.602 2.496 33.594 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.056 0.183 32.662 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.016 1.989 34.980 1.00 0.00 C ATOM 0 H ILE A 24 -0.925 3.217 31.563 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.785 1.280 30.308 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.928 1.247 32.501 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.541 2.746 33.610 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.143 3.417 33.377 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.264 -0.220 33.653 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.340 -0.549 31.906 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.991 0.400 32.575 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.804 2.755 35.726 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.083 1.766 34.982 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.456 1.085 35.219 1.00 0.00 H new ATOM 396 N ALA A 25 -4.731 3.063 30.375 1.00 0.00 N ATOM 397 CA ALA A 25 -5.638 4.151 29.992 1.00 0.00 C ATOM 398 C ALA A 25 -5.871 5.212 31.090 1.00 0.00 C ATOM 399 O ALA A 25 -6.121 6.376 30.773 1.00 0.00 O ATOM 400 CB ALA A 25 -6.964 3.527 29.538 1.00 0.00 C ATOM 0 H ALA A 25 -5.157 2.138 30.322 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.162 4.704 29.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.657 4.317 29.247 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.784 2.870 28.687 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.394 2.950 30.357 1.00 0.00 H new ATOM 406 N LYS A 26 -5.740 4.849 32.372 1.00 0.00 N ATOM 407 CA LYS A 26 -5.784 5.783 33.513 1.00 0.00 C ATOM 408 C LYS A 26 -4.600 6.773 33.516 1.00 0.00 C ATOM 409 O LYS A 26 -4.738 7.936 33.903 1.00 0.00 O ATOM 410 CB LYS A 26 -5.811 4.936 34.799 1.00 0.00 C ATOM 411 CG LYS A 26 -6.271 5.731 36.029 1.00 0.00 C ATOM 412 CD LYS A 26 -6.362 4.818 37.259 1.00 0.00 C ATOM 413 CE LYS A 26 -6.961 5.582 38.447 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.027 4.738 39.669 1.00 0.00 N ATOM 0 H LYS A 26 -5.597 3.879 32.655 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.677 6.404 33.440 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.476 4.085 34.653 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.815 4.534 34.984 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.573 6.545 36.224 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.243 6.184 35.833 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.978 3.948 37.030 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.371 4.447 37.519 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.360 6.468 38.649 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.962 5.928 38.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.437 5.289 40.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.621 3.905 39.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.069 4.429 39.930 1.00 0.00 H new ATOM 428 N ASN A 27 -3.439 6.310 33.050 1.00 0.00 N ATOM 429 CA ASN A 27 -2.191 7.063 32.901 1.00 0.00 C ATOM 430 C ASN A 27 -2.088 7.735 31.509 1.00 0.00 C ATOM 431 O ASN A 27 -1.437 8.768 31.352 1.00 0.00 O ATOM 432 CB ASN A 27 -1.059 6.052 33.156 1.00 0.00 C ATOM 433 CG ASN A 27 0.329 6.645 33.372 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.537 7.848 33.466 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.326 5.784 33.484 1.00 0.00 N ATOM 0 H ASN A 27 -3.338 5.341 32.748 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.135 7.890 33.609 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.319 5.458 34.032 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.012 5.367 32.309 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.274 6.121 33.650 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.147 4.783 33.405 1.00 0.00 H new ATOM 442 N CYS A 28 -2.779 7.181 30.504 1.00 0.00 N ATOM 443 CA CYS A 28 -2.906 7.730 29.148 1.00 0.00 C ATOM 444 C CYS A 28 -3.531 9.130 29.116 1.00 0.00 C ATOM 445 O CYS A 28 -4.383 9.465 29.947 1.00 0.00 O ATOM 446 CB CYS A 28 -3.750 6.795 28.285 1.00 0.00 C ATOM 447 SG CYS A 28 -3.698 7.177 26.517 1.00 0.00 S ATOM 0 H CYS A 28 -3.285 6.303 30.618 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.892 7.815 28.757 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.408 5.771 28.435 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.785 6.838 28.625 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.441 6.330 25.868 1.00 0.00 H new ATOM 452 N ARG A 29 -3.119 9.936 28.132 1.00 0.00 N ATOM 453 CA ARG A 29 -3.630 11.288 27.860 1.00 0.00 C ATOM 454 C ARG A 29 -4.047 11.478 26.384 1.00 0.00 C ATOM 455 O ARG A 29 -4.322 12.604 25.962 1.00 0.00 O ATOM 456 CB ARG A 29 -2.580 12.332 28.306 1.00 0.00 C ATOM 457 CG ARG A 29 -2.200 12.268 29.800 1.00 0.00 C ATOM 458 CD ARG A 29 -3.371 12.592 30.742 1.00 0.00 C ATOM 459 NE ARG A 29 -2.987 12.435 32.159 1.00 0.00 N ATOM 460 CZ ARG A 29 -3.342 11.454 32.985 1.00 0.00 C ATOM 461 NH1 ARG A 29 -4.052 10.418 32.594 1.00 0.00 N ATOM 462 NH2 ARG A 29 -2.983 11.505 34.249 1.00 0.00 N ATOM 0 H ARG A 29 -2.391 9.655 27.475 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.541 11.434 28.440 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.678 12.197 27.710 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.962 13.329 28.085 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.824 11.271 30.029 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.386 12.967 29.991 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.708 13.614 30.567 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.212 11.936 30.517 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.383 13.159 32.548 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.353 10.344 31.622 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.301 9.689 33.262 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.435 12.294 34.592 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.253 10.756 34.886 1.00 0.00 H new ATOM 476 N ALA A 30 -4.114 10.400 25.591 1.00 0.00 N ATOM 477 CA ALA A 30 -4.683 10.413 24.237 1.00 0.00 C ATOM 478 C ALA A 30 -6.219 10.624 24.277 1.00 0.00 C ATOM 479 O ALA A 30 -6.837 10.334 25.312 1.00 0.00 O ATOM 480 CB ALA A 30 -4.304 9.088 23.553 1.00 0.00 C ATOM 0 H ALA A 30 -3.770 9.483 25.876 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.278 11.248 23.665 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.714 9.069 22.543 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.219 9.001 23.505 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.710 8.254 24.125 1.00 0.00 H new ATOM 486 N PRO A 31 -6.854 11.091 23.181 1.00 0.00 N ATOM 487 CA PRO A 31 -8.308 11.222 23.107 1.00 0.00 C ATOM 488 C PRO A 31 -8.987 9.855 23.257 1.00 0.00 C ATOM 489 O PRO A 31 -8.491 8.839 22.766 1.00 0.00 O ATOM 490 CB PRO A 31 -8.610 11.887 21.759 1.00 0.00 C ATOM 491 CG PRO A 31 -7.391 11.537 20.907 1.00 0.00 C ATOM 492 CD PRO A 31 -6.253 11.523 21.926 1.00 0.00 C ATOM 0 HA PRO A 31 -8.703 11.831 23.920 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.530 11.503 21.319 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.732 12.965 21.862 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.505 10.570 20.416 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.221 12.275 20.123 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.459 10.843 21.617 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.805 12.511 22.026 1.00 0.00 H new ATOM 500 N ARG A 32 -10.117 9.836 23.972 1.00 0.00 N ATOM 501 CA ARG A 32 -10.822 8.613 24.369 1.00 0.00 C ATOM 502 C ARG A 32 -11.997 8.306 23.434 1.00 0.00 C ATOM 503 O ARG A 32 -12.720 9.202 22.990 1.00 0.00 O ATOM 504 CB ARG A 32 -11.245 8.685 25.842 1.00 0.00 C ATOM 505 CG ARG A 32 -10.072 9.014 26.784 1.00 0.00 C ATOM 506 CD ARG A 32 -10.493 8.966 28.259 1.00 0.00 C ATOM 507 NE ARG A 32 -9.387 9.346 29.159 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.321 8.621 29.483 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.090 7.426 28.986 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.442 9.086 30.340 1.00 0.00 N ATOM 0 H ARG A 32 -10.576 10.687 24.297 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.131 7.776 24.271 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.020 9.443 25.956 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.685 7.732 26.136 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.261 8.306 26.615 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.684 10.005 26.549 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.337 9.637 28.418 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.834 7.961 28.507 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.448 10.272 29.581 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.744 7.016 28.320 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.257 6.909 29.267 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.576 10.006 30.759 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.625 8.527 30.587 1.00 0.00 H new ATOM 524 N LYS A 33 -12.163 7.019 23.126 1.00 0.00 N ATOM 525 CA LYS A 33 -13.152 6.488 22.173 1.00 0.00 C ATOM 526 C LYS A 33 -14.620 6.792 22.550 1.00 0.00 C ATOM 527 O LYS A 33 -14.940 7.118 23.693 1.00 0.00 O ATOM 528 CB LYS A 33 -12.907 4.972 22.008 1.00 0.00 C ATOM 529 CG LYS A 33 -11.564 4.701 21.310 1.00 0.00 C ATOM 530 CD LYS A 33 -11.260 3.203 21.185 1.00 0.00 C ATOM 531 CE LYS A 33 -9.975 3.022 20.368 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.500 1.615 20.380 1.00 0.00 N ATOM 0 H LYS A 33 -11.593 6.286 23.547 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.007 7.002 21.223 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -12.916 4.491 22.986 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.717 4.531 21.428 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.577 5.150 20.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.763 5.186 21.869 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.144 2.758 22.173 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.090 2.689 20.700 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.153 3.336 19.339 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.196 3.671 20.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.630 1.538 19.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.305 1.323 21.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.232 0.998 19.973 1.00 0.00 H new ATOM 546 N LYS A 34 -15.544 6.619 21.598 1.00 0.00 N ATOM 547 CA LYS A 34 -16.996 6.833 21.783 1.00 0.00 C ATOM 548 C LYS A 34 -17.721 5.645 22.465 1.00 0.00 C ATOM 549 O LYS A 34 -18.928 5.450 22.294 1.00 0.00 O ATOM 550 CB LYS A 34 -17.621 7.220 20.423 1.00 0.00 C ATOM 551 CG LYS A 34 -17.054 8.539 19.863 1.00 0.00 C ATOM 552 CD LYS A 34 -17.679 8.939 18.517 1.00 0.00 C ATOM 553 CE LYS A 34 -19.172 9.280 18.644 1.00 0.00 C ATOM 554 NZ LYS A 34 -19.743 9.736 17.350 1.00 0.00 N ATOM 0 H LYS A 34 -15.304 6.319 20.653 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.132 7.655 22.486 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.444 6.419 19.705 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.701 7.313 20.537 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.223 9.337 20.587 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -15.975 8.442 19.742 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -17.145 9.799 18.113 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -17.554 8.123 17.805 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -19.717 8.403 18.994 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -19.305 10.059 19.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -20.752 9.957 17.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -19.239 10.587 17.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -19.639 8.983 16.640 1.00 0.00 H new ATOM 568 N GLY A 35 -16.984 4.825 23.223 1.00 0.00 N ATOM 569 CA GLY A 35 -17.476 3.613 23.881 1.00 0.00 C ATOM 570 C GLY A 35 -16.429 2.869 24.711 1.00 0.00 C ATOM 571 O GLY A 35 -15.281 3.296 24.843 1.00 0.00 O ATOM 0 H GLY A 35 -15.994 4.995 23.400 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.311 3.881 24.529 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.866 2.936 23.121 1.00 0.00 H new ATOM 575 N CYS A 36 -16.865 1.743 25.267 1.00 0.00 N ATOM 576 CA CYS A 36 -16.114 0.828 26.126 1.00 0.00 C ATOM 577 C CYS A 36 -14.862 0.250 25.460 1.00 0.00 C ATOM 578 O CYS A 36 -14.903 -0.179 24.304 1.00 0.00 O ATOM 579 CB CYS A 36 -17.074 -0.290 26.515 1.00 0.00 C ATOM 580 SG CYS A 36 -16.411 -1.680 27.466 1.00 0.00 S ATOM 0 H CYS A 36 -17.822 1.421 25.120 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.746 1.377 26.993 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.887 0.152 27.091 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.512 -0.689 25.600 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.378 -2.268 28.106 1.00 0.00 H new ATOM 585 N TRP A 37 -13.750 0.191 26.194 1.00 0.00 N ATOM 586 CA TRP A 37 -12.509 -0.444 25.742 1.00 0.00 C ATOM 587 C TRP A 37 -12.494 -1.975 25.947 1.00 0.00 C ATOM 588 O TRP A 37 -11.618 -2.649 25.401 1.00 0.00 O ATOM 589 CB TRP A 37 -11.320 0.202 26.468 1.00 0.00 C ATOM 590 CG TRP A 37 -11.188 1.694 26.401 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.314 2.455 25.290 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.892 2.628 27.487 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.121 3.783 25.611 1.00 0.00 N ATOM 594 CE2 TRP A 37 -10.870 3.948 26.953 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.669 2.502 28.876 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.652 5.080 27.747 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.478 3.633 29.692 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.483 4.923 29.131 1.00 0.00 C ATOM 0 H TRP A 37 -13.684 0.588 27.131 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.435 -0.283 24.667 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.374 -0.083 27.519 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.405 -0.234 26.066 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.533 2.080 24.301 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.160 4.547 24.937 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.645 1.518 29.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.614 6.062 27.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.327 3.510 30.754 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.357 5.789 29.763 1.00 0.00 H new ATOM 609 N LYS A 38 -13.428 -2.532 26.730 1.00 0.00 N ATOM 610 CA LYS A 38 -13.453 -3.951 27.127 1.00 0.00 C ATOM 611 C LYS A 38 -14.418 -4.817 26.286 1.00 0.00 C ATOM 612 O LYS A 38 -14.115 -5.989 26.049 1.00 0.00 O ATOM 613 CB LYS A 38 -13.720 -4.004 28.644 1.00 0.00 C ATOM 614 CG LYS A 38 -13.478 -5.385 29.270 1.00 0.00 C ATOM 615 CD LYS A 38 -13.710 -5.336 30.790 1.00 0.00 C ATOM 616 CE LYS A 38 -13.211 -6.600 31.509 1.00 0.00 C ATOM 617 NZ LYS A 38 -13.968 -7.821 31.129 1.00 0.00 N ATOM 0 H LYS A 38 -14.207 -1.998 27.115 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.486 -4.407 26.916 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -13.082 -3.274 29.141 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.752 -3.706 28.832 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.146 -6.118 28.818 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.459 -5.712 29.062 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.202 -4.464 31.203 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.774 -5.208 30.987 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.155 -6.748 31.281 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.287 -6.453 32.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.587 -8.640 31.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.972 -7.696 31.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.875 -7.983 30.106 1.00 0.00 H new ATOM 631 N CYS A 39 -15.524 -4.257 25.772 1.00 0.00 N ATOM 632 CA CYS A 39 -16.395 -4.925 24.769 1.00 0.00 C ATOM 633 C CYS A 39 -16.524 -4.198 23.420 1.00 0.00 C ATOM 634 O CYS A 39 -16.815 -4.845 22.410 1.00 0.00 O ATOM 635 CB CYS A 39 -17.798 -5.200 25.326 1.00 0.00 C ATOM 636 SG CYS A 39 -18.954 -3.806 25.379 1.00 0.00 S ATOM 0 H CYS A 39 -15.848 -3.326 26.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.875 -5.861 24.567 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -18.250 -5.991 24.728 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.690 -5.588 26.339 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.421 -2.825 26.045 1.00 0.00 H new ATOM 641 N GLY A 40 -16.280 -2.881 23.375 1.00 0.00 N ATOM 642 CA GLY A 40 -16.323 -2.054 22.159 1.00 0.00 C ATOM 643 C GLY A 40 -17.602 -1.229 21.980 1.00 0.00 C ATOM 644 O GLY A 40 -17.590 -0.279 21.196 1.00 0.00 O ATOM 0 H GLY A 40 -16.040 -2.345 24.209 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.470 -1.376 22.169 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.204 -2.704 21.292 1.00 0.00 H new ATOM 648 N LYS A 41 -18.704 -1.554 22.671 1.00 0.00 N ATOM 649 CA LYS A 41 -19.985 -0.850 22.504 1.00 0.00 C ATOM 650 C LYS A 41 -20.060 0.521 23.205 1.00 0.00 C ATOM 651 O LYS A 41 -19.292 0.842 24.113 1.00 0.00 O ATOM 652 CB LYS A 41 -21.151 -1.767 22.908 1.00 0.00 C ATOM 653 CG LYS A 41 -21.436 -2.796 21.803 1.00 0.00 C ATOM 654 CD LYS A 41 -22.689 -3.634 22.090 1.00 0.00 C ATOM 655 CE LYS A 41 -23.993 -2.834 22.263 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.298 -1.945 21.107 1.00 0.00 N ATOM 0 H LYS A 41 -18.734 -2.308 23.358 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.066 -0.613 21.443 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.911 -2.281 23.839 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -22.043 -1.169 23.095 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.559 -2.278 20.852 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.577 -3.458 21.697 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -22.824 -4.345 21.275 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.517 -4.216 22.995 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -24.821 -3.529 22.406 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -23.923 -2.230 23.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.320 -1.757 21.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.784 -1.047 21.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -24.003 -2.409 20.225 1.00 0.00 H new ATOM 670 N GLU A 42 -21.009 1.335 22.752 1.00 0.00 N ATOM 671 CA GLU A 42 -21.241 2.723 23.149 1.00 0.00 C ATOM 672 C GLU A 42 -22.042 2.864 24.461 1.00 0.00 C ATOM 673 O GLU A 42 -22.593 1.895 24.992 1.00 0.00 O ATOM 674 CB GLU A 42 -21.931 3.468 21.984 1.00 0.00 C ATOM 675 CG GLU A 42 -23.313 2.929 21.559 1.00 0.00 C ATOM 676 CD GLU A 42 -23.231 1.748 20.575 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.064 0.590 21.028 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.330 1.971 19.347 1.00 0.00 O ATOM 0 H GLU A 42 -21.682 1.023 22.051 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.272 3.175 23.360 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -22.042 4.515 22.264 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.270 3.438 21.118 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.861 2.615 22.447 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.884 3.736 21.100 1.00 0.00 H new ATOM 685 N GLY A 43 -22.113 4.095 24.986 1.00 0.00 N ATOM 686 CA GLY A 43 -23.023 4.489 26.074 1.00 0.00 C ATOM 687 C GLY A 43 -22.613 4.108 27.500 1.00 0.00 C ATOM 688 O GLY A 43 -23.405 4.326 28.416 1.00 0.00 O ATOM 0 H GLY A 43 -21.527 4.863 24.660 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.147 5.571 26.036 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.000 4.049 25.874 1.00 0.00 H new ATOM 692 N HIS A 44 -21.417 3.555 27.717 1.00 0.00 N ATOM 693 CA HIS A 44 -20.960 3.082 29.027 1.00 0.00 C ATOM 694 C HIS A 44 -19.415 3.054 29.165 1.00 0.00 C ATOM 695 O HIS A 44 -18.681 3.106 28.174 1.00 0.00 O ATOM 696 CB HIS A 44 -21.612 1.710 29.304 1.00 0.00 C ATOM 697 CG HIS A 44 -21.090 0.582 28.459 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.371 0.343 27.138 1.00 0.00 N ATOM 699 CD2 HIS A 44 -20.209 -0.381 28.862 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.655 -0.727 26.751 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.934 -1.216 27.772 1.00 0.00 N ATOM 0 H HIS A 44 -20.728 3.421 26.977 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.279 3.793 29.789 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.463 1.458 30.354 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.687 1.796 29.146 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.010 0.882 26.553 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.794 -0.481 29.854 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.659 -1.138 25.752 1.00 0.00 H new ATOM 709 N GLN A 45 -18.933 2.962 30.410 1.00 0.00 N ATOM 710 CA GLN A 45 -17.520 2.770 30.765 1.00 0.00 C ATOM 711 C GLN A 45 -17.271 1.304 31.157 1.00 0.00 C ATOM 712 O GLN A 45 -18.167 0.632 31.673 1.00 0.00 O ATOM 713 CB GLN A 45 -17.146 3.686 31.945 1.00 0.00 C ATOM 714 CG GLN A 45 -17.103 5.182 31.575 1.00 0.00 C ATOM 715 CD GLN A 45 -16.629 6.074 32.731 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.503 5.660 33.879 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.346 7.341 32.501 1.00 0.00 N ATOM 0 H GLN A 45 -19.538 3.021 31.229 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.904 3.022 29.902 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -17.866 3.540 32.750 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.171 3.388 32.331 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.439 5.320 30.721 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.097 5.501 31.261 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.439 7.721 31.559 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.034 7.941 33.265 1.00 0.00 H new ATOM 726 N MET A 46 -16.046 0.802 30.966 1.00 0.00 N ATOM 727 CA MET A 46 -15.740 -0.622 31.150 1.00 0.00 C ATOM 728 C MET A 46 -15.849 -1.153 32.598 1.00 0.00 C ATOM 729 O MET A 46 -15.878 -2.367 32.792 1.00 0.00 O ATOM 730 CB MET A 46 -14.397 -0.960 30.491 1.00 0.00 C ATOM 731 CG MET A 46 -13.185 -0.244 31.083 1.00 0.00 C ATOM 732 SD MET A 46 -11.612 -0.941 30.520 1.00 0.00 S ATOM 733 CE MET A 46 -10.488 -0.065 31.635 1.00 0.00 C ATOM 0 H MET A 46 -15.245 1.365 30.682 1.00 0.00 H new ATOM 0 HA MET A 46 -16.537 -1.164 30.641 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.235 -2.035 30.564 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.460 -0.718 29.430 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.226 0.812 30.815 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.232 -0.298 32.171 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.462 -0.371 31.432 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.584 1.009 31.478 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.740 -0.305 32.668 1.00 0.00 H new ATOM 743 N LYS A 47 -15.959 -0.284 33.614 1.00 0.00 N ATOM 744 CA LYS A 47 -16.305 -0.682 34.995 1.00 0.00 C ATOM 745 C LYS A 47 -17.816 -0.891 35.230 1.00 0.00 C ATOM 746 O LYS A 47 -18.194 -1.616 36.152 1.00 0.00 O ATOM 747 CB LYS A 47 -15.733 0.305 36.028 1.00 0.00 C ATOM 748 CG LYS A 47 -16.012 1.787 35.742 1.00 0.00 C ATOM 749 CD LYS A 47 -15.646 2.670 36.941 1.00 0.00 C ATOM 750 CE LYS A 47 -15.939 4.140 36.621 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.353 5.060 37.631 1.00 0.00 N ATOM 0 H LYS A 47 -15.811 0.719 33.505 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.836 -1.656 35.134 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.142 0.058 37.008 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.654 0.160 36.087 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.442 2.103 34.868 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.066 1.920 35.500 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.215 2.360 37.818 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.591 2.546 37.185 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.540 4.382 35.636 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.017 4.293 36.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.575 6.043 37.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.752 4.847 38.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.321 4.934 37.658 1.00 0.00 H new ATOM 765 N ASP A 48 -18.683 -0.282 34.413 1.00 0.00 N ATOM 766 CA ASP A 48 -20.126 -0.575 34.391 1.00 0.00 C ATOM 767 C ASP A 48 -20.411 -1.865 33.595 1.00 0.00 C ATOM 768 O ASP A 48 -21.399 -2.559 33.842 1.00 0.00 O ATOM 769 CB ASP A 48 -20.871 0.628 33.793 1.00 0.00 C ATOM 770 CG ASP A 48 -22.398 0.464 33.875 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.944 0.484 35.005 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.049 0.351 32.809 1.00 0.00 O ATOM 0 H ASP A 48 -18.404 0.434 33.742 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.480 -0.741 35.408 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.576 1.535 34.320 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.576 0.755 32.751 1.00 0.00 H new ATOM 777 N CYS A 49 -19.505 -2.207 32.673 1.00 0.00 N ATOM 778 CA CYS A 49 -19.474 -3.463 31.921 1.00 0.00 C ATOM 779 C CYS A 49 -19.021 -4.683 32.750 1.00 0.00 C ATOM 780 O CYS A 49 -18.622 -4.558 33.917 1.00 0.00 O ATOM 781 CB CYS A 49 -18.561 -3.265 30.711 1.00 0.00 C ATOM 782 SG CYS A 49 -18.893 -4.397 29.348 1.00 0.00 S ATOM 0 H CYS A 49 -18.737 -1.585 32.420 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.495 -3.694 31.617 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.667 -2.241 30.353 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.525 -3.387 31.027 1.00 0.00 H new ATOM 0 HG CYS A 49 -18.073 -4.151 28.370 1.00 0.00 H new