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 130:sc= 1.7 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 159:sc= 1.11 (180deg=0.189) USER MOD Set 1.3: A 39 CYS SG : rot -55:sc= 1.06 USER MOD Set 1.4: A 41 LYS NZ :NH3+ -149:sc= 1.15 (180deg=-0.756) USER MOD Set 1.5: A 44 HIS : no HD1:sc= -0.996 K(o=4.5,f=4) USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= 0.497 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= 0.757 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.389 K(o=0.97,f=-0.89) USER MOD Set 2.3: A 18 CYS SG : rot -52:sc= 0.0217 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.425 K(o=0.97,f=0.19) USER MOD Set 2.5: A 28 CYS SG : rot 170:sc= 0.224 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 1.96 (180deg=0.431) 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= 0.288 K(o=0.29,f=-5.5!) 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 45 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.3) 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 3.239 -3.545 29.956 1.00 0.00 N ATOM 218 CA VAL A 13 1.790 -3.262 29.990 1.00 0.00 C ATOM 219 C VAL A 13 1.369 -2.506 28.722 1.00 0.00 C ATOM 220 O VAL A 13 2.146 -1.703 28.206 1.00 0.00 O ATOM 221 CB VAL A 13 1.419 -2.491 31.284 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.961 -1.052 31.332 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.095 -2.479 31.527 1.00 0.00 C ATOM 0 HA VAL A 13 1.239 -4.202 30.008 1.00 0.00 H new ATOM 0 HB VAL A 13 1.910 -3.045 32.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.659 -0.580 32.267 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.049 -1.071 31.270 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.559 -0.484 30.493 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.312 -1.929 32.443 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.595 -1.996 30.687 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.456 -3.503 31.624 1.00 0.00 H new ATOM 233 N LYS A 14 0.153 -2.754 28.216 1.00 0.00 N ATOM 234 CA LYS A 14 -0.406 -2.103 27.020 1.00 0.00 C ATOM 235 C LYS A 14 -1.787 -1.478 27.291 1.00 0.00 C ATOM 236 O LYS A 14 -2.679 -2.142 27.815 1.00 0.00 O ATOM 237 CB LYS A 14 -0.475 -3.147 25.887 1.00 0.00 C ATOM 238 CG LYS A 14 -0.917 -2.544 24.541 1.00 0.00 C ATOM 239 CD LYS A 14 -1.226 -3.607 23.473 1.00 0.00 C ATOM 240 CE LYS A 14 -0.007 -4.123 22.696 1.00 0.00 C ATOM 241 NZ LYS A 14 0.499 -3.134 21.707 1.00 0.00 N ATOM 0 H LYS A 14 -0.486 -3.429 28.636 1.00 0.00 H new ATOM 0 HA LYS A 14 0.244 -1.278 26.727 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.504 -3.611 25.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.170 -3.938 26.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.803 -1.929 24.699 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.133 -1.884 24.171 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.715 -4.453 23.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.940 -3.189 22.763 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.789 -4.370 23.398 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.273 -5.045 22.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.679 -3.611 20.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.210 -2.386 21.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.383 -2.713 22.058 1.00 0.00 H new ATOM 255 N CYS A 15 -1.987 -0.224 26.884 1.00 0.00 N ATOM 256 CA CYS A 15 -3.252 0.517 26.988 1.00 0.00 C ATOM 257 C CYS A 15 -4.395 -0.105 26.175 1.00 0.00 C ATOM 258 O CYS A 15 -4.183 -0.569 25.051 1.00 0.00 O ATOM 259 CB CYS A 15 -2.993 1.942 26.517 1.00 0.00 C ATOM 260 SG CYS A 15 -4.432 3.035 26.457 1.00 0.00 S ATOM 0 H CYS A 15 -1.245 0.329 26.455 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.579 0.487 28.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.249 2.391 27.175 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.553 1.899 25.521 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.041 4.272 26.535 1.00 0.00 H new ATOM 265 N PHE A 16 -5.615 -0.094 26.723 1.00 0.00 N ATOM 266 CA PHE A 16 -6.823 -0.547 26.029 1.00 0.00 C ATOM 267 C PHE A 16 -7.462 0.555 25.154 1.00 0.00 C ATOM 268 O PHE A 16 -8.194 0.232 24.217 1.00 0.00 O ATOM 269 CB PHE A 16 -7.859 -1.051 27.049 1.00 0.00 C ATOM 270 CG PHE A 16 -7.481 -2.130 28.053 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.411 -3.025 27.852 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.287 -2.268 29.198 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.144 -4.026 28.807 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.032 -3.274 30.145 1.00 0.00 C ATOM 275 CZ PHE A 16 -6.951 -4.150 29.952 1.00 0.00 C ATOM 0 H PHE A 16 -5.792 0.234 27.672 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.518 -1.356 25.365 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.201 -0.186 27.617 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.715 -1.420 26.485 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.797 -2.944 26.967 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.114 -1.591 29.351 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.315 -4.702 28.659 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.663 -3.373 31.016 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.740 -4.918 30.682 1.00 0.00 H new ATOM 285 N ASN A 17 -7.205 1.843 25.432 1.00 0.00 N ATOM 286 CA ASN A 17 -7.783 2.967 24.682 1.00 0.00 C ATOM 287 C ASN A 17 -7.069 3.183 23.338 1.00 0.00 C ATOM 288 O ASN A 17 -7.711 3.126 22.287 1.00 0.00 O ATOM 289 CB ASN A 17 -7.770 4.250 25.540 1.00 0.00 C ATOM 290 CG ASN A 17 -8.383 5.449 24.810 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.396 5.348 24.128 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.786 6.622 24.912 1.00 0.00 N ATOM 0 H ASN A 17 -6.586 2.134 26.189 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.819 2.719 24.452 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.320 4.071 26.464 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.743 4.485 25.821 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.169 7.433 24.426 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.942 6.717 25.477 1.00 0.00 H new ATOM 299 N CYS A 18 -5.748 3.412 23.353 1.00 0.00 N ATOM 300 CA CYS A 18 -4.961 3.705 22.137 1.00 0.00 C ATOM 301 C CYS A 18 -4.142 2.516 21.604 1.00 0.00 C ATOM 302 O CYS A 18 -3.674 2.556 20.463 1.00 0.00 O ATOM 303 CB CYS A 18 -4.082 4.946 22.348 1.00 0.00 C ATOM 304 SG CYS A 18 -2.605 4.756 23.383 1.00 0.00 S ATOM 0 H CYS A 18 -5.191 3.400 24.207 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.691 3.912 21.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.763 5.304 21.369 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.702 5.728 22.787 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.936 4.211 24.516 1.00 0.00 H new ATOM 309 N GLY A 19 -4.006 1.436 22.388 1.00 0.00 N ATOM 310 CA GLY A 19 -3.354 0.181 21.976 1.00 0.00 C ATOM 311 C GLY A 19 -1.834 0.157 22.154 1.00 0.00 C ATOM 312 O GLY A 19 -1.196 -0.792 21.699 1.00 0.00 O ATOM 0 H GLY A 19 -4.353 1.409 23.347 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.785 -0.641 22.548 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.586 -0.005 20.927 1.00 0.00 H new ATOM 316 N LYS A 20 -1.240 1.178 22.780 1.00 0.00 N ATOM 317 CA LYS A 20 0.217 1.351 22.898 1.00 0.00 C ATOM 318 C LYS A 20 0.776 0.946 24.279 1.00 0.00 C ATOM 319 O LYS A 20 0.101 1.043 25.307 1.00 0.00 O ATOM 320 CB LYS A 20 0.575 2.814 22.584 1.00 0.00 C ATOM 321 CG LYS A 20 0.209 3.239 21.154 1.00 0.00 C ATOM 322 CD LYS A 20 0.544 4.719 20.920 1.00 0.00 C ATOM 323 CE LYS A 20 0.065 5.217 19.547 1.00 0.00 C ATOM 324 NZ LYS A 20 0.822 4.611 18.420 1.00 0.00 N ATOM 0 H LYS A 20 -1.768 1.926 23.230 1.00 0.00 H new ATOM 0 HA LYS A 20 0.683 0.678 22.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.062 3.466 23.291 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.645 2.959 22.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.750 2.622 20.437 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.854 3.071 20.981 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.084 5.321 21.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.622 4.862 21.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.995 4.989 19.432 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.164 6.302 19.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.458 4.981 17.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.830 4.850 18.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.708 3.578 18.441 1.00 0.00 H new ATOM 338 N GLU A 21 2.025 0.487 24.294 1.00 0.00 N ATOM 339 CA GLU A 21 2.787 0.074 25.468 1.00 0.00 C ATOM 340 C GLU A 21 3.159 1.197 26.451 1.00 0.00 C ATOM 341 O GLU A 21 3.079 2.393 26.153 1.00 0.00 O ATOM 342 CB GLU A 21 4.039 -0.655 24.989 1.00 0.00 C ATOM 343 CG GLU A 21 3.606 -1.973 24.349 1.00 0.00 C ATOM 344 CD GLU A 21 3.560 -1.906 22.820 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.556 -1.375 22.293 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.503 -2.385 22.150 1.00 0.00 O ATOM 0 H GLU A 21 2.564 0.388 23.434 1.00 0.00 H new ATOM 0 HA GLU A 21 2.132 -0.575 26.049 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.584 -0.043 24.270 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.714 -0.841 25.824 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.294 -2.762 24.653 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.621 -2.247 24.725 1.00 0.00 H new ATOM 353 N GLY A 22 3.604 0.771 27.637 1.00 0.00 N ATOM 354 CA GLY A 22 4.240 1.605 28.666 1.00 0.00 C ATOM 355 C GLY A 22 3.287 2.352 29.601 1.00 0.00 C ATOM 356 O GLY A 22 3.756 3.084 30.472 1.00 0.00 O ATOM 0 H GLY A 22 3.528 -0.206 27.920 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.889 0.971 29.270 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.879 2.336 28.170 1.00 0.00 H new ATOM 360 N HIS A 23 1.974 2.185 29.443 1.00 0.00 N ATOM 361 CA HIS A 23 0.944 2.906 30.191 1.00 0.00 C ATOM 362 C HIS A 23 -0.420 2.172 30.166 1.00 0.00 C ATOM 363 O HIS A 23 -0.585 1.152 29.489 1.00 0.00 O ATOM 364 CB HIS A 23 0.872 4.343 29.634 1.00 0.00 C ATOM 365 CG HIS A 23 0.176 4.467 28.313 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.757 4.342 27.077 1.00 0.00 N ATOM 367 CD2 HIS A 23 -1.153 4.722 28.117 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.202 4.528 26.153 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.384 4.764 26.740 1.00 0.00 N ATOM 0 H HIS A 23 1.586 1.524 28.770 1.00 0.00 H new ATOM 0 HA HIS A 23 1.209 2.948 31.247 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.360 4.975 30.360 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.886 4.731 29.533 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.740 4.144 26.892 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.893 4.866 28.890 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.042 4.492 25.085 1.00 0.00 H new ATOM 377 N ILE A 24 -1.405 2.711 30.893 1.00 0.00 N ATOM 378 CA ILE A 24 -2.799 2.235 30.939 1.00 0.00 C ATOM 379 C ILE A 24 -3.765 3.400 30.695 1.00 0.00 C ATOM 380 O ILE A 24 -3.398 4.555 30.905 1.00 0.00 O ATOM 381 CB ILE A 24 -3.106 1.536 32.288 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.919 2.461 33.513 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.262 0.257 32.421 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.479 1.867 34.813 1.00 0.00 C ATOM 0 H ILE A 24 -1.250 3.523 31.490 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.936 1.499 30.147 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.163 1.271 32.278 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.857 2.668 33.644 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.408 3.415 33.317 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.484 -0.228 33.372 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.500 -0.423 31.603 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.203 0.514 32.383 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.315 2.566 35.633 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.548 1.685 34.699 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.972 0.927 35.031 1.00 0.00 H new ATOM 396 N ALA A 25 -5.013 3.131 30.309 1.00 0.00 N ATOM 397 CA ALA A 25 -5.973 4.184 29.960 1.00 0.00 C ATOM 398 C ALA A 25 -6.221 5.221 31.083 1.00 0.00 C ATOM 399 O ALA A 25 -6.566 6.371 30.802 1.00 0.00 O ATOM 400 CB ALA A 25 -7.276 3.510 29.519 1.00 0.00 C ATOM 0 H ALA A 25 -5.387 2.185 30.229 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.544 4.771 29.148 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.008 4.272 29.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.083 2.876 28.654 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.665 2.902 30.335 1.00 0.00 H new ATOM 406 N LYS A 26 -5.993 4.845 32.348 1.00 0.00 N ATOM 407 CA LYS A 26 -6.065 5.728 33.523 1.00 0.00 C ATOM 408 C LYS A 26 -5.050 6.887 33.480 1.00 0.00 C ATOM 409 O LYS A 26 -5.392 8.014 33.843 1.00 0.00 O ATOM 410 CB LYS A 26 -5.884 4.854 34.778 1.00 0.00 C ATOM 411 CG LYS A 26 -6.354 5.554 36.061 1.00 0.00 C ATOM 412 CD LYS A 26 -6.262 4.599 37.261 1.00 0.00 C ATOM 413 CE LYS A 26 -6.850 5.262 38.514 1.00 0.00 C ATOM 414 NZ LYS A 26 -6.754 4.375 39.703 1.00 0.00 N ATOM 0 H LYS A 26 -5.745 3.886 32.591 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.038 6.218 33.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.440 3.925 34.652 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.833 4.585 34.880 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.743 6.438 36.245 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.382 5.897 35.940 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.800 3.677 37.043 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.222 4.327 37.439 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.323 6.195 38.713 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.894 5.518 38.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.161 4.857 40.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.278 3.495 39.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.756 4.152 39.890 1.00 0.00 H new ATOM 428 N ASN A 27 -3.824 6.620 33.015 1.00 0.00 N ATOM 429 CA ASN A 27 -2.730 7.593 32.881 1.00 0.00 C ATOM 430 C ASN A 27 -2.348 7.913 31.413 1.00 0.00 C ATOM 431 O ASN A 27 -1.458 8.731 31.167 1.00 0.00 O ATOM 432 CB ASN A 27 -1.555 7.141 33.767 1.00 0.00 C ATOM 433 CG ASN A 27 -0.979 5.758 33.468 1.00 0.00 C ATOM 434 OD1 ASN A 27 -0.960 5.281 32.344 1.00 0.00 O ATOM 435 ND2 ASN A 27 -0.496 5.057 34.478 1.00 0.00 N ATOM 0 H ASN A 27 -3.555 5.685 32.710 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.074 8.562 33.244 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.753 7.874 33.673 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.883 7.158 34.806 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.112 4.126 34.315 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.507 5.446 35.421 1.00 0.00 H new ATOM 442 N CYS A 28 -3.059 7.335 30.436 1.00 0.00 N ATOM 443 CA CYS A 28 -3.003 7.668 29.004 1.00 0.00 C ATOM 444 C CYS A 28 -3.203 9.165 28.719 1.00 0.00 C ATOM 445 O CYS A 28 -3.889 9.871 29.467 1.00 0.00 O ATOM 446 CB CYS A 28 -4.072 6.854 28.267 1.00 0.00 C ATOM 447 SG CYS A 28 -4.128 7.101 26.470 1.00 0.00 S ATOM 0 H CYS A 28 -3.722 6.585 30.631 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.003 7.418 28.649 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.903 5.796 28.467 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.048 7.105 28.683 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.913 6.214 25.934 1.00 0.00 H new ATOM 452 N ARG A 29 -2.578 9.658 27.641 1.00 0.00 N ATOM 453 CA ARG A 29 -2.658 11.048 27.157 1.00 0.00 C ATOM 454 C ARG A 29 -3.389 11.182 25.802 1.00 0.00 C ATOM 455 O ARG A 29 -3.566 12.303 25.317 1.00 0.00 O ATOM 456 CB ARG A 29 -1.234 11.637 27.058 1.00 0.00 C ATOM 457 CG ARG A 29 -0.394 11.629 28.355 1.00 0.00 C ATOM 458 CD ARG A 29 -0.891 12.560 29.473 1.00 0.00 C ATOM 459 NE ARG A 29 -2.092 12.034 30.141 1.00 0.00 N ATOM 460 CZ ARG A 29 -2.702 12.513 31.215 1.00 0.00 C ATOM 461 NH1 ARG A 29 -2.262 13.568 31.869 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.791 11.908 31.633 1.00 0.00 N ATOM 0 H ARG A 29 -1.977 9.077 27.056 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.252 11.608 27.879 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.688 11.083 26.294 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.314 12.667 26.709 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.364 10.610 28.741 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.630 11.905 28.105 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.099 12.697 30.209 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.111 13.542 29.055 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.505 11.199 29.727 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.420 14.050 31.553 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.763 13.903 32.692 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.145 11.092 31.133 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.282 12.254 32.457 1.00 0.00 H new ATOM 476 N ALA A 30 -3.815 10.079 25.175 1.00 0.00 N ATOM 477 CA ALA A 30 -4.587 10.088 23.926 1.00 0.00 C ATOM 478 C ALA A 30 -6.078 10.424 24.184 1.00 0.00 C ATOM 479 O ALA A 30 -6.556 10.223 25.309 1.00 0.00 O ATOM 480 CB ALA A 30 -4.417 8.717 23.251 1.00 0.00 C ATOM 0 H ALA A 30 -3.630 9.140 25.527 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.214 10.869 23.263 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.982 8.698 22.319 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.362 8.544 23.039 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.787 7.936 23.915 1.00 0.00 H new ATOM 486 N PRO A 31 -6.832 10.902 23.171 1.00 0.00 N ATOM 487 CA PRO A 31 -8.271 11.122 23.296 1.00 0.00 C ATOM 488 C PRO A 31 -9.007 9.793 23.509 1.00 0.00 C ATOM 489 O PRO A 31 -8.639 8.762 22.941 1.00 0.00 O ATOM 490 CB PRO A 31 -8.703 11.832 22.009 1.00 0.00 C ATOM 491 CG PRO A 31 -7.654 11.389 20.990 1.00 0.00 C ATOM 492 CD PRO A 31 -6.386 11.268 21.832 1.00 0.00 C ATOM 0 HA PRO A 31 -8.517 11.733 24.164 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.708 11.537 21.705 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.712 12.915 22.131 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.920 10.441 20.523 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.538 12.118 20.188 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.716 10.512 21.423 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.835 12.208 21.847 1.00 0.00 H new ATOM 500 N ARG A 32 -10.048 9.825 24.345 1.00 0.00 N ATOM 501 CA ARG A 32 -10.848 8.653 24.719 1.00 0.00 C ATOM 502 C ARG A 32 -12.068 8.487 23.803 1.00 0.00 C ATOM 503 O ARG A 32 -12.724 9.458 23.418 1.00 0.00 O ATOM 504 CB ARG A 32 -11.231 8.726 26.202 1.00 0.00 C ATOM 505 CG ARG A 32 -10.009 8.742 27.138 1.00 0.00 C ATOM 506 CD ARG A 32 -10.440 8.809 28.608 1.00 0.00 C ATOM 507 NE ARG A 32 -9.299 8.570 29.510 1.00 0.00 N ATOM 508 CZ ARG A 32 -9.188 8.997 30.763 1.00 0.00 C ATOM 509 NH1 ARG A 32 -10.160 9.647 31.370 1.00 0.00 N ATOM 510 NH2 ARG A 32 -8.080 8.758 31.430 1.00 0.00 N ATOM 0 H ARG A 32 -10.366 10.685 24.791 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.242 7.758 24.579 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.826 9.623 26.374 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.862 7.873 26.451 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.409 7.848 26.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.377 9.598 26.902 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.874 9.786 28.818 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.217 8.068 28.796 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.521 8.025 29.137 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.032 9.837 30.877 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.040 9.960 32.333 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.316 8.249 30.985 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.984 9.081 32.393 1.00 0.00 H new ATOM 524 N LYS A 33 -12.350 7.232 23.449 1.00 0.00 N ATOM 525 CA LYS A 33 -13.417 6.816 22.520 1.00 0.00 C ATOM 526 C LYS A 33 -14.844 7.182 22.991 1.00 0.00 C ATOM 527 O LYS A 33 -15.072 7.546 24.144 1.00 0.00 O ATOM 528 CB LYS A 33 -13.275 5.296 22.274 1.00 0.00 C ATOM 529 CG LYS A 33 -11.969 4.946 21.539 1.00 0.00 C ATOM 530 CD LYS A 33 -11.804 3.434 21.348 1.00 0.00 C ATOM 531 CE LYS A 33 -10.474 3.165 20.632 1.00 0.00 C ATOM 532 NZ LYS A 33 -10.161 1.714 20.555 1.00 0.00 N ATOM 0 H LYS A 33 -11.822 6.439 23.814 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.289 7.372 21.591 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.305 4.771 23.229 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.125 4.943 21.690 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.958 5.437 20.566 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.121 5.335 22.102 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.821 2.928 22.313 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.634 3.035 20.764 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.515 3.580 19.625 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.670 3.681 21.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.254 1.580 20.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.095 1.322 21.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.914 1.224 20.032 1.00 0.00 H new ATOM 546 N LYS A 34 -15.840 7.012 22.114 1.00 0.00 N ATOM 547 CA LYS A 34 -17.277 7.167 22.429 1.00 0.00 C ATOM 548 C LYS A 34 -17.926 5.878 22.993 1.00 0.00 C ATOM 549 O LYS A 34 -19.147 5.695 22.937 1.00 0.00 O ATOM 550 CB LYS A 34 -18.010 7.702 21.178 1.00 0.00 C ATOM 551 CG LYS A 34 -17.465 9.025 20.607 1.00 0.00 C ATOM 552 CD LYS A 34 -17.521 10.193 21.603 1.00 0.00 C ATOM 553 CE LYS A 34 -17.076 11.489 20.914 1.00 0.00 C ATOM 554 NZ LYS A 34 -17.125 12.652 21.838 1.00 0.00 N ATOM 0 H LYS A 34 -15.672 6.757 21.141 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.373 7.892 23.237 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.963 6.942 20.398 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.063 7.839 21.426 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -16.432 8.877 20.291 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -18.036 9.290 19.717 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.534 10.305 21.988 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -16.876 9.985 22.457 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -16.061 11.369 20.535 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.717 11.681 20.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -16.817 13.508 21.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.098 12.783 22.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -16.494 12.480 22.647 1.00 0.00 H new ATOM 568 N GLY A 35 -17.106 4.961 23.512 1.00 0.00 N ATOM 569 CA GLY A 35 -17.509 3.630 23.975 1.00 0.00 C ATOM 570 C GLY A 35 -16.436 2.879 24.757 1.00 0.00 C ATOM 571 O GLY A 35 -15.330 3.374 24.980 1.00 0.00 O ATOM 0 H GLY A 35 -16.107 5.131 23.626 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.394 3.731 24.603 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.797 3.031 23.111 1.00 0.00 H new ATOM 575 N CYS A 36 -16.799 1.669 25.166 1.00 0.00 N ATOM 576 CA CYS A 36 -16.021 0.757 26.003 1.00 0.00 C ATOM 577 C CYS A 36 -14.702 0.305 25.371 1.00 0.00 C ATOM 578 O CYS A 36 -14.647 -0.010 24.178 1.00 0.00 O ATOM 579 CB CYS A 36 -16.906 -0.450 26.282 1.00 0.00 C ATOM 580 SG CYS A 36 -16.193 -1.750 27.314 1.00 0.00 S ATOM 0 H CYS A 36 -17.702 1.271 24.907 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.735 1.284 26.913 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.821 -0.099 26.759 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.193 -0.891 25.327 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.024 -2.052 28.267 1.00 0.00 H new ATOM 585 N TRP A 37 -13.641 0.216 26.175 1.00 0.00 N ATOM 586 CA TRP A 37 -12.353 -0.349 25.760 1.00 0.00 C ATOM 587 C TRP A 37 -12.271 -1.880 25.929 1.00 0.00 C ATOM 588 O TRP A 37 -11.400 -2.513 25.330 1.00 0.00 O ATOM 589 CB TRP A 37 -11.233 0.325 26.558 1.00 0.00 C ATOM 590 CG TRP A 37 -11.194 1.821 26.563 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.330 2.622 25.483 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.996 2.713 27.702 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.220 3.941 25.870 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.018 4.055 27.225 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.821 2.533 29.090 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.880 5.155 28.076 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.714 3.632 29.962 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.753 4.944 29.457 1.00 0.00 C ATOM 0 H TRP A 37 -13.651 0.537 27.143 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.243 -0.154 24.693 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.306 -0.013 27.592 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.280 -0.035 26.171 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.499 2.281 24.472 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.281 4.733 25.231 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.768 1.532 29.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.871 6.158 27.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.601 3.467 31.023 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.685 5.786 30.130 1.00 0.00 H new ATOM 609 N LYS A 38 -13.151 -2.486 26.738 1.00 0.00 N ATOM 610 CA LYS A 38 -13.142 -3.923 27.053 1.00 0.00 C ATOM 611 C LYS A 38 -13.994 -4.769 26.089 1.00 0.00 C ATOM 612 O LYS A 38 -13.569 -5.868 25.722 1.00 0.00 O ATOM 613 CB LYS A 38 -13.530 -4.091 28.537 1.00 0.00 C ATOM 614 CG LYS A 38 -13.670 -5.560 28.971 1.00 0.00 C ATOM 615 CD LYS A 38 -13.450 -5.774 30.476 1.00 0.00 C ATOM 616 CE LYS A 38 -14.345 -4.937 31.400 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.788 -5.245 31.240 1.00 0.00 N ATOM 0 H LYS A 38 -13.906 -1.981 27.202 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.137 -4.318 26.902 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.777 -3.607 29.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.473 -3.575 28.719 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.664 -5.918 28.702 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.953 -6.165 28.417 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.609 -6.828 30.702 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.409 -5.552 30.709 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.054 -5.112 32.436 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.180 -3.879 31.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.304 -4.942 32.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.161 -4.740 30.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.912 -6.269 31.106 1.00 0.00 H new ATOM 631 N CYS A 39 -15.152 -4.269 25.642 1.00 0.00 N ATOM 632 CA CYS A 39 -16.011 -4.960 24.649 1.00 0.00 C ATOM 633 C CYS A 39 -16.279 -4.197 23.340 1.00 0.00 C ATOM 634 O CYS A 39 -16.599 -4.826 22.328 1.00 0.00 O ATOM 635 CB CYS A 39 -17.343 -5.375 25.278 1.00 0.00 C ATOM 636 SG CYS A 39 -18.623 -4.091 25.364 1.00 0.00 S ATOM 0 H CYS A 39 -15.528 -3.373 25.953 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.423 -5.831 24.359 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.741 -6.218 24.713 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.148 -5.733 26.289 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.151 -3.048 25.980 1.00 0.00 H new ATOM 641 N GLY A 40 -16.127 -2.865 23.327 1.00 0.00 N ATOM 642 CA GLY A 40 -16.251 -2.023 22.126 1.00 0.00 C ATOM 643 C GLY A 40 -17.623 -1.376 21.898 1.00 0.00 C ATOM 644 O GLY A 40 -17.725 -0.518 21.019 1.00 0.00 O ATOM 0 H GLY A 40 -15.910 -2.331 24.168 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.503 -1.232 22.182 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.008 -2.630 21.254 1.00 0.00 H new ATOM 648 N LYS A 41 -18.674 -1.737 22.648 1.00 0.00 N ATOM 649 CA LYS A 41 -19.996 -1.090 22.514 1.00 0.00 C ATOM 650 C LYS A 41 -20.025 0.334 23.117 1.00 0.00 C ATOM 651 O LYS A 41 -19.213 0.688 23.976 1.00 0.00 O ATOM 652 CB LYS A 41 -21.124 -1.996 23.054 1.00 0.00 C ATOM 653 CG LYS A 41 -21.502 -3.149 22.098 1.00 0.00 C ATOM 654 CD LYS A 41 -20.761 -4.464 22.373 1.00 0.00 C ATOM 655 CE LYS A 41 -21.342 -5.176 23.604 1.00 0.00 C ATOM 656 NZ LYS A 41 -20.433 -6.241 24.085 1.00 0.00 N ATOM 0 H LYS A 41 -18.639 -2.472 23.354 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.183 -0.957 21.448 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.815 -2.416 24.011 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -22.008 -1.387 23.243 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.575 -3.328 22.169 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -21.298 -2.838 21.073 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.835 -5.116 21.503 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -19.702 -4.262 22.531 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -21.511 -4.451 24.400 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.311 -5.607 23.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.991 -7.007 24.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -19.885 -6.617 23.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.783 -5.848 24.796 1.00 0.00 H new ATOM 670 N GLU A 42 -20.945 1.171 22.631 1.00 0.00 N ATOM 671 CA GLU A 42 -20.989 2.615 22.902 1.00 0.00 C ATOM 672 C GLU A 42 -21.455 3.007 24.320 1.00 0.00 C ATOM 673 O GLU A 42 -22.069 2.222 25.049 1.00 0.00 O ATOM 674 CB GLU A 42 -21.837 3.319 21.823 1.00 0.00 C ATOM 675 CG GLU A 42 -23.332 2.968 21.866 1.00 0.00 C ATOM 676 CD GLU A 42 -24.093 3.673 20.735 1.00 0.00 C ATOM 677 OE1 GLU A 42 -24.204 3.099 19.625 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.593 4.804 20.947 1.00 0.00 O ATOM 0 H GLU A 42 -21.701 0.858 22.022 1.00 0.00 H new ATOM 0 HA GLU A 42 -19.955 2.957 22.858 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.725 4.397 21.936 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.443 3.059 20.841 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.459 1.889 21.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.751 3.260 22.829 1.00 0.00 H new ATOM 685 N GLY A 43 -21.169 4.262 24.692 1.00 0.00 N ATOM 686 CA GLY A 43 -21.704 4.959 25.869 1.00 0.00 C ATOM 687 C GLY A 43 -21.075 4.599 27.217 1.00 0.00 C ATOM 688 O GLY A 43 -20.646 5.493 27.948 1.00 0.00 O ATOM 0 H GLY A 43 -20.528 4.846 24.155 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -21.588 6.032 25.713 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -22.774 4.760 25.927 1.00 0.00 H new ATOM 692 N HIS A 44 -21.062 3.318 27.580 1.00 0.00 N ATOM 693 CA HIS A 44 -20.703 2.870 28.928 1.00 0.00 C ATOM 694 C HIS A 44 -19.179 2.859 29.223 1.00 0.00 C ATOM 695 O HIS A 44 -18.342 2.746 28.321 1.00 0.00 O ATOM 696 CB HIS A 44 -21.400 1.524 29.203 1.00 0.00 C ATOM 697 CG HIS A 44 -20.902 0.351 28.403 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.515 -0.211 27.312 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.806 -0.414 28.682 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.798 -1.289 26.944 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.739 -1.458 27.748 1.00 0.00 N ATOM 0 H HIS A 44 -21.301 2.556 26.945 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.069 3.611 29.639 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.290 1.290 30.262 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.466 1.643 29.012 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.107 -0.244 29.488 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -21.043 -1.932 26.112 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -19.033 -2.192 27.692 1.00 0.00 H new ATOM 709 N GLN A 45 -18.824 2.955 30.511 1.00 0.00 N ATOM 710 CA GLN A 45 -17.456 2.768 31.009 1.00 0.00 C ATOM 711 C GLN A 45 -17.210 1.288 31.335 1.00 0.00 C ATOM 712 O GLN A 45 -18.107 0.587 31.811 1.00 0.00 O ATOM 713 CB GLN A 45 -17.213 3.627 32.264 1.00 0.00 C ATOM 714 CG GLN A 45 -17.131 5.137 31.966 1.00 0.00 C ATOM 715 CD GLN A 45 -16.702 5.966 33.186 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.713 5.516 34.326 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.293 7.208 33.021 1.00 0.00 N ATOM 0 H GLN A 45 -19.493 3.169 31.250 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.761 3.083 30.231 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.016 3.448 32.979 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.286 3.307 32.740 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.424 5.304 31.153 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.103 5.487 31.619 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.270 7.617 32.087 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.000 7.760 33.827 1.00 0.00 H new ATOM 726 N MET A 46 -15.983 0.805 31.119 1.00 0.00 N ATOM 727 CA MET A 46 -15.678 -0.629 31.183 1.00 0.00 C ATOM 728 C MET A 46 -15.749 -1.270 32.588 1.00 0.00 C ATOM 729 O MET A 46 -15.699 -2.494 32.694 1.00 0.00 O ATOM 730 CB MET A 46 -14.357 -0.912 30.456 1.00 0.00 C ATOM 731 CG MET A 46 -13.125 -0.296 31.114 1.00 0.00 C ATOM 732 SD MET A 46 -11.576 -1.022 30.531 1.00 0.00 S ATOM 733 CE MET A 46 -10.436 -0.230 31.694 1.00 0.00 C ATOM 0 H MET A 46 -15.178 1.391 30.896 1.00 0.00 H new ATOM 0 HA MET A 46 -16.490 -1.134 30.660 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.217 -1.991 30.391 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.432 -0.539 29.435 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.113 0.776 30.919 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.195 -0.423 32.194 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.418 -0.560 31.487 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.496 0.853 31.582 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.707 -0.505 32.713 1.00 0.00 H new ATOM 743 N LYS A 47 -15.906 -0.488 33.664 1.00 0.00 N ATOM 744 CA LYS A 47 -16.227 -1.002 35.012 1.00 0.00 C ATOM 745 C LYS A 47 -17.728 -1.286 35.229 1.00 0.00 C ATOM 746 O LYS A 47 -18.075 -2.133 36.054 1.00 0.00 O ATOM 747 CB LYS A 47 -15.697 -0.062 36.110 1.00 0.00 C ATOM 748 CG LYS A 47 -16.012 1.425 35.899 1.00 0.00 C ATOM 749 CD LYS A 47 -15.668 2.260 37.138 1.00 0.00 C ATOM 750 CE LYS A 47 -16.016 3.733 36.889 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.436 4.627 37.925 1.00 0.00 N ATOM 0 H LYS A 47 -15.814 0.527 33.629 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.717 -1.962 35.084 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.115 -0.374 37.067 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.616 -0.183 36.180 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.451 1.798 35.042 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.070 1.543 35.663 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.219 1.888 38.002 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.607 2.162 37.370 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.649 4.031 35.907 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.099 3.852 36.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.696 5.613 37.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.806 4.361 38.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.400 4.534 37.923 1.00 0.00 H new ATOM 765 N ASP A 48 -18.620 -0.613 34.493 1.00 0.00 N ATOM 766 CA ASP A 48 -20.059 -0.925 34.469 1.00 0.00 C ATOM 767 C ASP A 48 -20.347 -2.149 33.574 1.00 0.00 C ATOM 768 O ASP A 48 -21.303 -2.891 33.797 1.00 0.00 O ATOM 769 CB ASP A 48 -20.826 0.314 33.979 1.00 0.00 C ATOM 770 CG ASP A 48 -22.350 0.122 34.054 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.891 0.053 35.184 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.004 0.072 32.985 1.00 0.00 O ATOM 0 H ASP A 48 -18.364 0.170 33.892 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.392 -1.181 35.475 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.540 1.177 34.580 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.539 0.533 32.950 1.00 0.00 H new ATOM 777 N CYS A 49 -19.475 -2.378 32.590 1.00 0.00 N ATOM 778 CA CYS A 49 -19.470 -3.531 31.691 1.00 0.00 C ATOM 779 C CYS A 49 -19.139 -4.856 32.398 1.00 0.00 C ATOM 780 O CYS A 49 -18.095 -4.979 33.053 1.00 0.00 O ATOM 781 CB CYS A 49 -18.442 -3.243 30.607 1.00 0.00 C ATOM 782 SG CYS A 49 -18.269 -4.523 29.357 1.00 0.00 S ATOM 0 H CYS A 49 -18.714 -1.729 32.389 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.472 -3.662 31.282 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.710 -2.309 30.113 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.473 -3.086 31.080 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.369 -4.164 28.490 1.00 0.00 H new