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 140:sc= 1.07 USER MOD Set 1.2: A 39 CYS SG : rot -56:sc= 0.193 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.053 K(o=1.2,f=-1.6!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 17 ASN : amide:sc= 1.07 K(o=1.8,f=-4.9!) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -171:sc= 0.69 (180deg=0.0226) USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 1.33 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 1.06 USER MOD Set 3.3: A 20 LYS NZ :NH3+ 147:sc= 1.44 (180deg=0.105) USER MOD Set 3.4: A 23 HIS : no HD1:sc= -0.495 K(o=3.6,f=3) USER MOD Set 3.5: A 28 CYS SG : rot 180:sc= 0.218 USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= 1.83 (180deg=0.456) 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=-0.14) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= 1.01 (180deg=0.978) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.4) 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 2.842 -3.982 30.182 1.00 0.00 N ATOM 218 CA VAL A 13 1.429 -3.578 30.216 1.00 0.00 C ATOM 219 C VAL A 13 1.094 -2.780 28.951 1.00 0.00 C ATOM 220 O VAL A 13 1.937 -2.024 28.474 1.00 0.00 O ATOM 221 CB VAL A 13 1.101 -2.797 31.516 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.781 -1.418 31.599 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.411 -2.634 31.704 1.00 0.00 C ATOM 0 HA VAL A 13 0.799 -4.467 30.229 1.00 0.00 H new ATOM 0 HB VAL A 13 1.508 -3.406 32.323 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.505 -0.932 32.535 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.863 -1.543 31.561 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.457 -0.802 30.760 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.606 -2.083 32.624 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.826 -2.086 30.858 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.878 -3.617 31.764 1.00 0.00 H new ATOM 233 N LYS A 14 -0.107 -2.964 28.391 1.00 0.00 N ATOM 234 CA LYS A 14 -0.569 -2.304 27.162 1.00 0.00 C ATOM 235 C LYS A 14 -1.925 -1.602 27.350 1.00 0.00 C ATOM 236 O LYS A 14 -2.876 -2.210 27.841 1.00 0.00 O ATOM 237 CB LYS A 14 -0.635 -3.364 26.042 1.00 0.00 C ATOM 238 CG LYS A 14 -0.996 -2.774 24.666 1.00 0.00 C ATOM 239 CD LYS A 14 -1.350 -3.847 23.623 1.00 0.00 C ATOM 240 CE LYS A 14 -0.148 -4.495 22.920 1.00 0.00 C ATOM 241 NZ LYS A 14 0.471 -3.595 21.910 1.00 0.00 N ATOM 0 H LYS A 14 -0.804 -3.593 28.790 1.00 0.00 H new ATOM 0 HA LYS A 14 0.136 -1.518 26.893 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.328 -3.869 25.972 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.372 -4.121 26.310 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.840 -2.094 24.779 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.157 -2.183 24.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.930 -4.630 24.112 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.994 -3.398 22.867 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.600 -4.770 23.664 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.468 -5.416 22.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.614 -4.117 21.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.156 -2.783 21.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.388 -3.255 22.264 1.00 0.00 H new ATOM 255 N CYS A 15 -2.038 -0.349 26.907 1.00 0.00 N ATOM 256 CA CYS A 15 -3.258 0.467 26.942 1.00 0.00 C ATOM 257 C CYS A 15 -4.427 -0.144 26.158 1.00 0.00 C ATOM 258 O CYS A 15 -4.250 -0.625 25.036 1.00 0.00 O ATOM 259 CB CYS A 15 -2.918 1.842 26.381 1.00 0.00 C ATOM 260 SG CYS A 15 -4.291 3.015 26.244 1.00 0.00 S ATOM 0 H CYS A 15 -1.249 0.149 26.496 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.593 0.526 27.978 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.149 2.288 27.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.481 1.709 25.391 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.855 4.138 25.756 1.00 0.00 H new ATOM 265 N PHE A 16 -5.630 -0.099 26.738 1.00 0.00 N ATOM 266 CA PHE A 16 -6.863 -0.546 26.088 1.00 0.00 C ATOM 267 C PHE A 16 -7.429 0.498 25.106 1.00 0.00 C ATOM 268 O PHE A 16 -8.113 0.120 24.154 1.00 0.00 O ATOM 269 CB PHE A 16 -7.916 -0.878 27.159 1.00 0.00 C ATOM 270 CG PHE A 16 -7.634 -1.992 28.159 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.619 -2.953 27.973 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.470 -2.087 29.288 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.444 -3.982 28.919 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.310 -3.126 30.220 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.289 -4.072 30.038 1.00 0.00 C ATOM 0 H PHE A 16 -5.775 0.254 27.684 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.620 -1.435 25.505 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.104 0.033 27.727 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.842 -1.128 26.642 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.977 -2.900 27.106 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.245 -1.351 29.440 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.655 -4.707 28.783 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.969 -3.197 31.072 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.153 -4.867 30.756 1.00 0.00 H new ATOM 285 N ASN A 17 -7.166 1.799 25.312 1.00 0.00 N ATOM 286 CA ASN A 17 -7.706 2.865 24.461 1.00 0.00 C ATOM 287 C ASN A 17 -6.887 3.041 23.167 1.00 0.00 C ATOM 288 O ASN A 17 -7.455 2.985 22.075 1.00 0.00 O ATOM 289 CB ASN A 17 -7.809 4.187 25.247 1.00 0.00 C ATOM 290 CG ASN A 17 -8.496 5.300 24.446 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.268 5.060 23.524 1.00 0.00 O ATOM 292 ND2 ASN A 17 -8.239 6.554 24.765 1.00 0.00 N ATOM 0 H ASN A 17 -6.575 2.138 26.071 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.711 2.569 24.159 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.363 4.014 26.170 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.809 4.514 25.532 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.681 7.313 24.246 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.598 6.765 25.530 1.00 0.00 H new ATOM 299 N CYS A 18 -5.566 3.247 23.270 1.00 0.00 N ATOM 300 CA CYS A 18 -4.703 3.547 22.107 1.00 0.00 C ATOM 301 C CYS A 18 -3.792 2.391 21.653 1.00 0.00 C ATOM 302 O CYS A 18 -3.123 2.510 20.621 1.00 0.00 O ATOM 303 CB CYS A 18 -3.938 4.860 22.330 1.00 0.00 C ATOM 304 SG CYS A 18 -2.359 4.776 23.222 1.00 0.00 S ATOM 0 H CYS A 18 -5.063 3.212 24.156 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.376 3.678 21.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.749 5.308 21.354 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.593 5.542 22.872 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.851 5.969 23.318 1.00 0.00 H new ATOM 309 N GLY A 19 -3.788 1.262 22.379 1.00 0.00 N ATOM 310 CA GLY A 19 -3.166 -0.007 21.966 1.00 0.00 C ATOM 311 C GLY A 19 -1.662 -0.140 22.220 1.00 0.00 C ATOM 312 O GLY A 19 -1.060 -1.098 21.738 1.00 0.00 O ATOM 0 H GLY A 19 -4.230 1.205 23.296 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.674 -0.821 22.483 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.346 -0.145 20.900 1.00 0.00 H new ATOM 316 N LYS A 20 -1.039 0.799 22.940 1.00 0.00 N ATOM 317 CA LYS A 20 0.425 0.898 23.082 1.00 0.00 C ATOM 318 C LYS A 20 0.942 0.465 24.465 1.00 0.00 C ATOM 319 O LYS A 20 0.281 0.654 25.489 1.00 0.00 O ATOM 320 CB LYS A 20 0.856 2.347 22.799 1.00 0.00 C ATOM 321 CG LYS A 20 0.542 2.792 21.365 1.00 0.00 C ATOM 322 CD LYS A 20 0.842 4.287 21.180 1.00 0.00 C ATOM 323 CE LYS A 20 0.111 4.861 19.959 1.00 0.00 C ATOM 324 NZ LYS A 20 -1.360 4.874 20.164 1.00 0.00 N ATOM 0 H LYS A 20 -1.542 1.525 23.450 1.00 0.00 H new ATOM 0 HA LYS A 20 0.864 0.207 22.362 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.354 3.014 23.500 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.927 2.444 22.978 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.134 2.208 20.660 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.506 2.596 21.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.542 4.833 22.075 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.916 4.432 21.064 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.462 5.875 19.767 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.352 4.268 19.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.771 5.694 19.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.772 4.000 19.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.568 4.937 21.181 1.00 0.00 H new ATOM 338 N GLU A 21 2.144 -0.105 24.487 1.00 0.00 N ATOM 339 CA GLU A 21 2.886 -0.517 25.672 1.00 0.00 C ATOM 340 C GLU A 21 3.296 0.625 26.615 1.00 0.00 C ATOM 341 O GLU A 21 3.323 1.805 26.254 1.00 0.00 O ATOM 342 CB GLU A 21 4.110 -1.311 25.227 1.00 0.00 C ATOM 343 CG GLU A 21 3.623 -2.626 24.621 1.00 0.00 C ATOM 344 CD GLU A 21 3.600 -2.605 23.089 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.652 -2.006 22.530 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.504 -3.186 22.448 1.00 0.00 O ATOM 0 H GLU A 21 2.655 -0.303 23.627 1.00 0.00 H new ATOM 0 HA GLU A 21 2.208 -1.129 26.267 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.687 -0.745 24.496 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.769 -1.502 26.074 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.269 -3.437 24.958 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.621 -2.842 24.991 1.00 0.00 H new ATOM 353 N GLY A 22 3.658 0.227 27.837 1.00 0.00 N ATOM 354 CA GLY A 22 4.290 1.071 28.857 1.00 0.00 C ATOM 355 C GLY A 22 3.328 1.899 29.710 1.00 0.00 C ATOM 356 O GLY A 22 3.787 2.638 30.580 1.00 0.00 O ATOM 0 H GLY A 22 3.513 -0.731 28.157 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.879 0.434 29.517 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.987 1.749 28.363 1.00 0.00 H new ATOM 360 N HIS A 23 2.015 1.787 29.493 1.00 0.00 N ATOM 361 CA HIS A 23 0.990 2.536 30.221 1.00 0.00 C ATOM 362 C HIS A 23 -0.403 1.861 30.185 1.00 0.00 C ATOM 363 O HIS A 23 -0.625 0.858 29.502 1.00 0.00 O ATOM 364 CB HIS A 23 0.968 3.994 29.703 1.00 0.00 C ATOM 365 CG HIS A 23 0.342 4.181 28.350 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.985 4.111 27.141 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.967 4.483 28.093 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.082 4.367 26.176 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.129 4.594 26.706 1.00 0.00 N ATOM 0 H HIS A 23 1.627 1.158 28.790 1.00 0.00 H new ATOM 0 HA HIS A 23 1.254 2.543 31.279 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.430 4.611 30.423 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.992 4.366 29.667 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.743 4.614 28.833 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.303 4.387 25.119 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.991 4.804 26.203 1.00 0.00 H new ATOM 377 N ILE A 24 -1.341 2.449 30.932 1.00 0.00 N ATOM 378 CA ILE A 24 -2.762 2.075 31.039 1.00 0.00 C ATOM 379 C ILE A 24 -3.642 3.289 30.716 1.00 0.00 C ATOM 380 O ILE A 24 -3.185 4.423 30.853 1.00 0.00 O ATOM 381 CB ILE A 24 -3.071 1.540 32.461 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.749 2.570 33.576 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.331 0.210 32.683 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.181 2.115 34.976 1.00 0.00 C ATOM 0 H ILE A 24 -1.118 3.253 31.519 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.979 1.283 30.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.145 1.366 32.527 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.676 2.764 33.581 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.242 3.513 33.341 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.549 -0.165 33.683 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.661 -0.518 31.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.258 0.370 32.581 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.924 2.885 35.704 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.258 1.949 34.988 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.668 1.188 35.232 1.00 0.00 H new ATOM 396 N ALA A 25 -4.910 3.089 30.357 1.00 0.00 N ATOM 397 CA ALA A 25 -5.805 4.176 29.948 1.00 0.00 C ATOM 398 C ALA A 25 -6.013 5.272 31.019 1.00 0.00 C ATOM 399 O ALA A 25 -6.274 6.424 30.672 1.00 0.00 O ATOM 400 CB ALA A 25 -7.140 3.554 29.518 1.00 0.00 C ATOM 0 H ALA A 25 -5.348 2.168 30.341 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.332 4.702 29.119 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.826 4.343 29.208 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.972 2.871 28.685 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.572 3.005 30.355 1.00 0.00 H new ATOM 406 N LYS A 26 -5.850 4.946 32.308 1.00 0.00 N ATOM 407 CA LYS A 26 -5.866 5.910 33.426 1.00 0.00 C ATOM 408 C LYS A 26 -4.686 6.903 33.381 1.00 0.00 C ATOM 409 O LYS A 26 -4.815 8.063 33.773 1.00 0.00 O ATOM 410 CB LYS A 26 -5.860 5.098 34.735 1.00 0.00 C ATOM 411 CG LYS A 26 -6.305 5.923 35.953 1.00 0.00 C ATOM 412 CD LYS A 26 -6.353 5.045 37.212 1.00 0.00 C ATOM 413 CE LYS A 26 -6.934 5.839 38.390 1.00 0.00 C ATOM 414 NZ LYS A 26 -6.956 5.035 39.640 1.00 0.00 N ATOM 0 H LYS A 26 -5.700 3.985 32.614 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.762 6.527 33.353 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.519 4.237 34.625 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.857 4.711 34.912 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.616 6.753 36.108 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.288 6.355 35.767 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.962 4.161 37.024 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.351 4.695 37.459 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.342 6.740 38.548 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.947 6.161 38.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.355 5.605 40.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.542 4.187 39.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.987 4.749 39.886 1.00 0.00 H new ATOM 428 N ASN A 27 -3.540 6.432 32.887 1.00 0.00 N ATOM 429 CA ASN A 27 -2.288 7.174 32.704 1.00 0.00 C ATOM 430 C ASN A 27 -2.207 7.810 31.294 1.00 0.00 C ATOM 431 O ASN A 27 -1.564 8.843 31.101 1.00 0.00 O ATOM 432 CB ASN A 27 -1.168 6.150 32.964 1.00 0.00 C ATOM 433 CG ASN A 27 0.247 6.704 33.099 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.523 7.890 32.971 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.192 5.823 33.378 1.00 0.00 N ATOM 0 H ASN A 27 -3.454 5.462 32.585 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.206 8.018 33.389 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.409 5.606 33.877 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.174 5.425 32.150 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.159 6.130 33.488 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.955 4.837 33.483 1.00 0.00 H new ATOM 442 N CYS A 28 -2.895 7.214 30.311 1.00 0.00 N ATOM 443 CA CYS A 28 -2.983 7.678 28.922 1.00 0.00 C ATOM 444 C CYS A 28 -3.494 9.118 28.768 1.00 0.00 C ATOM 445 O CYS A 28 -4.292 9.609 29.575 1.00 0.00 O ATOM 446 CB CYS A 28 -3.884 6.741 28.117 1.00 0.00 C ATOM 447 SG CYS A 28 -3.814 7.039 26.332 1.00 0.00 S ATOM 0 H CYS A 28 -3.428 6.359 30.470 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.961 7.668 28.543 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.595 5.709 28.318 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.913 6.856 28.458 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.602 6.205 25.722 1.00 0.00 H new ATOM 452 N ARG A 29 -3.037 9.775 27.695 1.00 0.00 N ATOM 453 CA ARG A 29 -3.371 11.151 27.299 1.00 0.00 C ATOM 454 C ARG A 29 -3.974 11.234 25.878 1.00 0.00 C ATOM 455 O ARG A 29 -4.229 12.337 25.387 1.00 0.00 O ATOM 456 CB ARG A 29 -2.104 12.018 27.443 1.00 0.00 C ATOM 457 CG ARG A 29 -1.692 12.168 28.921 1.00 0.00 C ATOM 458 CD ARG A 29 -0.360 12.907 29.110 1.00 0.00 C ATOM 459 NE ARG A 29 0.792 12.153 28.576 1.00 0.00 N ATOM 460 CZ ARG A 29 1.386 11.096 29.125 1.00 0.00 C ATOM 461 NH1 ARG A 29 0.943 10.529 30.229 1.00 0.00 N ATOM 462 NH2 ARG A 29 2.455 10.583 28.555 1.00 0.00 N ATOM 0 H ARG A 29 -2.387 9.337 27.042 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.152 11.530 27.958 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.287 11.568 26.880 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.284 13.003 27.012 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.476 12.704 29.456 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.617 11.178 29.372 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.414 13.877 28.616 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.203 13.098 30.172 1.00 0.00 H new ATOM 0 HE ARG A 29 1.175 12.478 27.688 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.115 10.899 30.696 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.428 9.720 30.617 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.823 10.995 27.698 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.915 9.773 28.970 1.00 0.00 H new ATOM 476 N ALA A 30 -4.220 10.100 25.207 1.00 0.00 N ATOM 477 CA ALA A 30 -4.935 10.040 23.925 1.00 0.00 C ATOM 478 C ALA A 30 -6.436 10.391 24.097 1.00 0.00 C ATOM 479 O ALA A 30 -6.967 10.234 25.206 1.00 0.00 O ATOM 480 CB ALA A 30 -4.742 8.632 23.336 1.00 0.00 C ATOM 0 H ALA A 30 -3.923 9.185 25.545 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.528 10.782 23.238 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.265 8.562 22.382 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.679 8.444 23.182 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.145 7.891 24.026 1.00 0.00 H new ATOM 486 N PRO A 31 -7.137 10.838 23.034 1.00 0.00 N ATOM 487 CA PRO A 31 -8.564 11.152 23.098 1.00 0.00 C ATOM 488 C PRO A 31 -9.396 9.899 23.399 1.00 0.00 C ATOM 489 O PRO A 31 -9.088 8.799 22.936 1.00 0.00 O ATOM 490 CB PRO A 31 -8.921 11.786 21.750 1.00 0.00 C ATOM 491 CG PRO A 31 -7.866 11.223 20.800 1.00 0.00 C ATOM 492 CD PRO A 31 -6.632 11.107 21.693 1.00 0.00 C ATOM 0 HA PRO A 31 -8.788 11.842 23.911 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.929 11.517 21.435 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.881 12.874 21.795 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.163 10.256 20.393 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.691 11.885 19.952 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.977 10.304 21.353 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.047 12.026 21.673 1.00 0.00 H new ATOM 500 N ARG A 32 -10.453 10.081 24.196 1.00 0.00 N ATOM 501 CA ARG A 32 -11.322 9.006 24.690 1.00 0.00 C ATOM 502 C ARG A 32 -12.598 8.909 23.843 1.00 0.00 C ATOM 503 O ARG A 32 -13.215 9.915 23.487 1.00 0.00 O ATOM 504 CB ARG A 32 -11.621 9.209 26.185 1.00 0.00 C ATOM 505 CG ARG A 32 -10.333 9.346 27.021 1.00 0.00 C ATOM 506 CD ARG A 32 -10.620 9.415 28.528 1.00 0.00 C ATOM 507 NE ARG A 32 -9.391 9.666 29.306 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.401 8.816 29.561 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.378 7.582 29.107 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.383 9.187 30.303 1.00 0.00 N ATOM 0 H ARG A 32 -10.736 11.004 24.525 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.805 8.052 24.590 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.233 10.102 26.314 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.205 8.366 26.555 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.678 8.499 26.817 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.797 10.244 26.714 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.344 10.206 28.725 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.074 8.479 28.855 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.289 10.604 29.694 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.145 7.237 28.529 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.594 6.970 29.332 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.349 10.131 30.687 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.626 8.531 30.495 1.00 0.00 H new ATOM 524 N LYS A 33 -12.965 7.674 23.497 1.00 0.00 N ATOM 525 CA LYS A 33 -14.062 7.334 22.574 1.00 0.00 C ATOM 526 C LYS A 33 -15.471 7.662 23.122 1.00 0.00 C ATOM 527 O LYS A 33 -15.642 8.069 24.271 1.00 0.00 O ATOM 528 CB LYS A 33 -13.942 5.835 22.209 1.00 0.00 C ATOM 529 CG LYS A 33 -12.606 5.482 21.535 1.00 0.00 C ATOM 530 CD LYS A 33 -12.614 4.034 21.021 1.00 0.00 C ATOM 531 CE LYS A 33 -11.284 3.664 20.348 1.00 0.00 C ATOM 532 NZ LYS A 33 -10.197 3.434 21.334 1.00 0.00 N ATOM 0 H LYS A 33 -12.492 6.848 23.863 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.956 7.960 21.688 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.055 5.237 23.113 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.761 5.563 21.543 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.421 6.165 20.706 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.790 5.615 22.245 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.803 3.354 21.851 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -13.430 3.904 20.310 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.422 2.766 19.746 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.990 4.462 19.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.290 3.338 20.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.148 4.239 21.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.392 2.563 21.868 1.00 0.00 H new ATOM 546 N LYS A 34 -16.509 7.399 22.317 1.00 0.00 N ATOM 547 CA LYS A 34 -17.928 7.421 22.733 1.00 0.00 C ATOM 548 C LYS A 34 -18.409 6.043 23.261 1.00 0.00 C ATOM 549 O LYS A 34 -19.602 5.727 23.273 1.00 0.00 O ATOM 550 CB LYS A 34 -18.759 7.971 21.553 1.00 0.00 C ATOM 551 CG LYS A 34 -20.107 8.576 21.984 1.00 0.00 C ATOM 552 CD LYS A 34 -20.863 9.147 20.777 1.00 0.00 C ATOM 553 CE LYS A 34 -22.205 9.738 21.230 1.00 0.00 C ATOM 554 NZ LYS A 34 -22.975 10.297 20.089 1.00 0.00 N ATOM 0 H LYS A 34 -16.388 7.159 21.333 1.00 0.00 H new ATOM 0 HA LYS A 34 -18.063 8.084 23.588 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -18.178 8.732 21.032 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.941 7.166 20.841 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -20.714 7.812 22.470 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -19.938 9.364 22.718 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -20.262 9.917 20.292 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -21.032 8.363 20.039 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -22.795 8.965 21.723 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -22.027 10.521 21.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -23.875 10.687 20.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -22.423 11.052 19.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -23.167 9.544 19.398 1.00 0.00 H new ATOM 568 N GLY A 35 -17.463 5.184 23.656 1.00 0.00 N ATOM 569 CA GLY A 35 -17.684 3.782 24.010 1.00 0.00 C ATOM 570 C GLY A 35 -16.540 3.117 24.769 1.00 0.00 C ATOM 571 O GLY A 35 -15.451 3.670 24.923 1.00 0.00 O ATOM 0 H GLY A 35 -16.485 5.460 23.740 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.588 3.715 24.615 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.869 3.218 23.096 1.00 0.00 H new ATOM 575 N CYS A 36 -16.826 1.906 25.229 1.00 0.00 N ATOM 576 CA CYS A 36 -15.984 1.043 26.055 1.00 0.00 C ATOM 577 C CYS A 36 -14.676 0.624 25.377 1.00 0.00 C ATOM 578 O CYS A 36 -14.663 0.289 24.191 1.00 0.00 O ATOM 579 CB CYS A 36 -16.840 -0.174 26.380 1.00 0.00 C ATOM 580 SG CYS A 36 -16.107 -1.512 27.345 1.00 0.00 S ATOM 0 H CYS A 36 -17.722 1.465 25.019 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.665 1.584 26.946 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.723 0.175 26.916 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.186 -0.597 25.437 1.00 0.00 H new ATOM 0 HG CYS A 36 -16.980 -1.960 28.198 1.00 0.00 H new ATOM 585 N TRP A 37 -13.569 0.599 26.127 1.00 0.00 N ATOM 586 CA TRP A 37 -12.282 0.067 25.659 1.00 0.00 C ATOM 587 C TRP A 37 -12.142 -1.455 25.880 1.00 0.00 C ATOM 588 O TRP A 37 -11.265 -2.085 25.290 1.00 0.00 O ATOM 589 CB TRP A 37 -11.137 0.807 26.366 1.00 0.00 C ATOM 590 CG TRP A 37 -11.173 2.306 26.376 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.443 3.114 25.324 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.953 3.197 27.512 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.403 4.434 25.731 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.124 4.541 27.074 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.667 3.003 28.880 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -11.050 5.630 27.950 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.610 4.088 29.774 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.816 5.401 29.315 1.00 0.00 C ATOM 0 H TRP A 37 -13.540 0.950 27.084 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.236 0.232 24.583 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.107 0.466 27.401 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.201 0.498 25.901 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.657 2.778 24.320 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.561 5.230 25.113 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.489 2.003 29.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -11.172 6.637 27.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.407 3.911 30.820 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.794 6.229 30.009 1.00 0.00 H new ATOM 609 N LYS A 38 -12.988 -2.053 26.731 1.00 0.00 N ATOM 610 CA LYS A 38 -12.921 -3.463 27.144 1.00 0.00 C ATOM 611 C LYS A 38 -13.732 -4.403 26.225 1.00 0.00 C ATOM 612 O LYS A 38 -13.262 -5.505 25.935 1.00 0.00 O ATOM 613 CB LYS A 38 -13.350 -3.517 28.622 1.00 0.00 C ATOM 614 CG LYS A 38 -13.377 -4.905 29.274 1.00 0.00 C ATOM 615 CD LYS A 38 -13.922 -4.772 30.705 1.00 0.00 C ATOM 616 CE LYS A 38 -13.983 -6.137 31.394 1.00 0.00 C ATOM 617 NZ LYS A 38 -14.640 -6.042 32.723 1.00 0.00 N ATOM 0 H LYS A 38 -13.763 -1.552 27.165 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.903 -3.841 27.043 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.675 -2.883 29.197 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.346 -3.081 28.705 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.004 -5.582 28.693 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.375 -5.333 29.291 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.287 -4.098 31.279 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.917 -4.328 30.680 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.529 -6.840 30.765 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.974 -6.533 31.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.758 -6.996 33.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.050 -5.471 33.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.572 -5.593 32.618 1.00 0.00 H new ATOM 631 N CYS A 39 -14.898 -3.972 25.717 1.00 0.00 N ATOM 632 CA CYS A 39 -15.662 -4.705 24.676 1.00 0.00 C ATOM 633 C CYS A 39 -15.820 -3.975 23.331 1.00 0.00 C ATOM 634 O CYS A 39 -16.036 -4.631 22.307 1.00 0.00 O ATOM 635 CB CYS A 39 -17.041 -5.138 25.187 1.00 0.00 C ATOM 636 SG CYS A 39 -18.360 -3.888 25.204 1.00 0.00 S ATOM 0 H CYS A 39 -15.345 -3.104 26.013 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.041 -5.578 24.472 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.379 -5.975 24.576 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.920 -5.514 26.203 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.974 -2.859 25.898 1.00 0.00 H new ATOM 641 N GLY A 40 -15.678 -2.644 23.302 1.00 0.00 N ATOM 642 CA GLY A 40 -15.736 -1.819 22.084 1.00 0.00 C ATOM 643 C GLY A 40 -17.079 -1.123 21.830 1.00 0.00 C ATOM 644 O GLY A 40 -17.126 -0.210 21.005 1.00 0.00 O ATOM 0 H GLY A 40 -15.515 -2.095 24.146 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.956 -1.059 22.142 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.504 -2.450 21.226 1.00 0.00 H new ATOM 648 N LYS A 41 -18.170 -1.526 22.495 1.00 0.00 N ATOM 649 CA LYS A 41 -19.513 -0.970 22.239 1.00 0.00 C ATOM 650 C LYS A 41 -19.764 0.387 22.935 1.00 0.00 C ATOM 651 O LYS A 41 -19.108 0.746 23.915 1.00 0.00 O ATOM 652 CB LYS A 41 -20.595 -2.020 22.561 1.00 0.00 C ATOM 653 CG LYS A 41 -20.497 -3.231 21.616 1.00 0.00 C ATOM 654 CD LYS A 41 -21.659 -4.219 21.778 1.00 0.00 C ATOM 655 CE LYS A 41 -22.994 -3.644 21.283 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.053 -4.683 21.232 1.00 0.00 N ATOM 0 H LYS A 41 -18.151 -2.242 23.222 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.571 -0.740 21.175 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.487 -2.352 23.594 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.582 -1.567 22.474 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.470 -2.878 20.585 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.557 -3.752 21.800 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -21.434 -5.132 21.227 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -21.753 -4.495 22.828 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.309 -2.835 21.942 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.859 -3.212 20.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -24.940 -4.258 20.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.763 -5.443 20.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -24.199 -5.077 22.183 1.00 0.00 H new ATOM 670 N GLU A 42 -20.709 1.162 22.397 1.00 0.00 N ATOM 671 CA GLU A 42 -20.967 2.558 22.777 1.00 0.00 C ATOM 672 C GLU A 42 -21.765 2.733 24.086 1.00 0.00 C ATOM 673 O GLU A 42 -22.353 1.787 24.620 1.00 0.00 O ATOM 674 CB GLU A 42 -21.647 3.293 21.604 1.00 0.00 C ATOM 675 CG GLU A 42 -23.066 2.800 21.286 1.00 0.00 C ATOM 676 CD GLU A 42 -23.648 3.546 20.077 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.456 3.083 18.927 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.307 4.596 20.266 1.00 0.00 O ATOM 0 H GLU A 42 -21.335 0.829 21.664 1.00 0.00 H new ATOM 0 HA GLU A 42 -19.996 3.005 22.989 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.688 4.358 21.833 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.028 3.182 20.713 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.046 1.729 21.082 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.709 2.948 22.153 1.00 0.00 H new ATOM 685 N GLY A 43 -21.786 3.971 24.599 1.00 0.00 N ATOM 686 CA GLY A 43 -22.698 4.422 25.662 1.00 0.00 C ATOM 687 C GLY A 43 -22.382 4.014 27.104 1.00 0.00 C ATOM 688 O GLY A 43 -23.230 4.235 27.969 1.00 0.00 O ATOM 0 H GLY A 43 -21.154 4.705 24.279 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -22.741 5.511 25.625 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -23.696 4.055 25.423 1.00 0.00 H new ATOM 692 N HIS A 44 -21.212 3.443 27.399 1.00 0.00 N ATOM 693 CA HIS A 44 -20.852 2.988 28.747 1.00 0.00 C ATOM 694 C HIS A 44 -19.328 3.024 29.030 1.00 0.00 C ATOM 695 O HIS A 44 -18.505 3.029 28.109 1.00 0.00 O ATOM 696 CB HIS A 44 -21.478 1.594 28.975 1.00 0.00 C ATOM 697 CG HIS A 44 -20.885 0.479 28.158 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.149 0.189 26.842 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.966 -0.433 28.594 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.389 -0.865 26.493 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.651 -1.292 27.530 1.00 0.00 N ATOM 0 H HIS A 44 -20.482 3.282 26.706 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.262 3.690 29.473 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.381 1.339 30.030 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.544 1.653 28.758 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.804 0.684 26.237 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.552 -0.484 29.590 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.375 -1.309 25.509 1.00 0.00 H new ATOM 709 N GLN A 45 -18.961 3.044 30.319 1.00 0.00 N ATOM 710 CA GLN A 45 -17.581 2.920 30.803 1.00 0.00 C ATOM 711 C GLN A 45 -17.284 1.466 31.200 1.00 0.00 C ATOM 712 O GLN A 45 -18.155 0.756 31.708 1.00 0.00 O ATOM 713 CB GLN A 45 -17.346 3.832 32.022 1.00 0.00 C ATOM 714 CG GLN A 45 -17.337 5.336 31.688 1.00 0.00 C ATOM 715 CD GLN A 45 -16.961 6.211 32.893 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.896 5.771 34.035 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.693 7.489 32.715 1.00 0.00 N ATOM 0 H GLN A 45 -19.637 3.150 31.075 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.914 3.223 29.996 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.123 3.639 32.762 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.394 3.567 32.483 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.632 5.519 30.877 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.322 5.629 31.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.736 7.894 31.780 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.443 8.073 33.513 1.00 0.00 H new ATOM 726 N MET A 46 -16.038 1.023 31.015 1.00 0.00 N ATOM 727 CA MET A 46 -15.663 -0.387 31.160 1.00 0.00 C ATOM 728 C MET A 46 -15.696 -0.956 32.594 1.00 0.00 C ATOM 729 O MET A 46 -15.616 -2.173 32.756 1.00 0.00 O ATOM 730 CB MET A 46 -14.313 -0.627 30.482 1.00 0.00 C ATOM 731 CG MET A 46 -13.149 0.147 31.093 1.00 0.00 C ATOM 732 SD MET A 46 -11.556 -0.390 30.442 1.00 0.00 S ATOM 733 CE MET A 46 -10.463 0.476 31.592 1.00 0.00 C ATOM 0 H MET A 46 -15.260 1.631 30.760 1.00 0.00 H new ATOM 0 HA MET A 46 -16.448 -0.952 30.658 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.085 -1.692 30.523 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.397 -0.359 29.429 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.280 1.211 30.896 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.159 0.019 32.175 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.425 0.259 31.340 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.637 1.550 31.521 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.667 0.142 32.609 1.00 0.00 H new ATOM 743 N LYS A 47 -15.848 -0.127 33.636 1.00 0.00 N ATOM 744 CA LYS A 47 -16.120 -0.600 35.007 1.00 0.00 C ATOM 745 C LYS A 47 -17.587 -1.012 35.242 1.00 0.00 C ATOM 746 O LYS A 47 -17.855 -1.833 36.123 1.00 0.00 O ATOM 747 CB LYS A 47 -15.665 0.424 36.063 1.00 0.00 C ATOM 748 CG LYS A 47 -16.045 1.883 35.782 1.00 0.00 C ATOM 749 CD LYS A 47 -15.743 2.779 36.988 1.00 0.00 C ATOM 750 CE LYS A 47 -16.113 4.233 36.673 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.587 5.178 37.693 1.00 0.00 N ATOM 0 H LYS A 47 -15.787 0.888 33.556 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.525 -1.506 35.122 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.087 0.137 37.026 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.581 0.362 36.159 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.496 2.243 34.912 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.105 1.944 35.537 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.304 2.433 37.857 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.686 2.712 37.244 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.719 4.502 35.693 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.198 4.327 36.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.861 6.149 37.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.982 4.938 38.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.550 5.109 37.728 1.00 0.00 H new ATOM 765 N ASP A 48 -18.535 -0.490 34.457 1.00 0.00 N ATOM 766 CA ASP A 48 -19.927 -0.969 34.445 1.00 0.00 C ATOM 767 C ASP A 48 -20.061 -2.274 33.634 1.00 0.00 C ATOM 768 O ASP A 48 -20.955 -3.086 33.879 1.00 0.00 O ATOM 769 CB ASP A 48 -20.828 0.135 33.872 1.00 0.00 C ATOM 770 CG ASP A 48 -22.321 -0.219 33.974 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.849 -0.266 35.111 1.00 0.00 O ATOM 772 OD2 ASP A 48 -22.968 -0.418 32.918 1.00 0.00 O ATOM 0 H ASP A 48 -18.361 0.279 33.809 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.238 -1.196 35.465 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.641 1.067 34.405 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.568 0.307 32.828 1.00 0.00 H new ATOM 777 N CYS A 49 -19.140 -2.490 32.690 1.00 0.00 N ATOM 778 CA CYS A 49 -19.075 -3.662 31.818 1.00 0.00 C ATOM 779 C CYS A 49 -18.435 -4.877 32.507 1.00 0.00 C ATOM 780 O CYS A 49 -17.250 -4.857 32.867 1.00 0.00 O ATOM 781 CB CYS A 49 -18.298 -3.266 30.562 1.00 0.00 C ATOM 782 SG CYS A 49 -18.460 -4.414 29.182 1.00 0.00 S ATOM 0 H CYS A 49 -18.389 -1.824 32.507 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.088 -3.972 31.561 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.635 -2.281 30.239 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.243 -3.174 30.818 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.765 -3.980 28.173 1.00 0.00 H new