USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -34:sc= 0.519 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0886 X(o=-0.089,f=-0.0045) USER MOD Single : A 37 CYS SG : rot 45:sc= -0.0854 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.380 -3.464 -7.040 1.00 0.00 N ATOM 224 CA LYS A 17 6.045 -3.920 -7.408 1.00 0.00 C ATOM 225 C LYS A 17 5.550 -4.977 -6.428 1.00 0.00 C ATOM 226 O LYS A 17 4.428 -4.901 -5.928 1.00 0.00 O ATOM 227 CB LYS A 17 6.051 -4.487 -8.828 1.00 0.00 C ATOM 228 CG LYS A 17 4.695 -4.421 -9.514 1.00 0.00 C ATOM 229 CD LYS A 17 4.412 -5.684 -10.312 1.00 0.00 C ATOM 230 CE LYS A 17 3.696 -6.727 -9.469 1.00 0.00 C ATOM 231 NZ LYS A 17 2.223 -6.506 -9.444 1.00 0.00 N ATOM 0 HA LYS A 17 5.369 -3.066 -7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.779 -3.939 -9.426 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.382 -5.525 -8.795 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.914 -4.279 -8.766 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.663 -3.556 -10.176 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.803 -5.437 -11.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.349 -6.097 -10.686 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.907 -7.721 -9.864 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.084 -6.700 -8.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.772 -7.238 -8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.019 -5.568 -9.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.848 -6.557 -10.413 1.00 0.00 H new ATOM 245 N VAL A 18 6.399 -5.961 -6.154 1.00 0.00 N ATOM 246 CA VAL A 18 6.053 -7.033 -5.230 1.00 0.00 C ATOM 247 C VAL A 18 6.086 -6.536 -3.790 1.00 0.00 C ATOM 248 O VAL A 18 5.312 -6.990 -2.947 1.00 0.00 O ATOM 249 CB VAL A 18 7.010 -8.231 -5.370 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.430 -9.461 -4.691 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.303 -8.510 -6.837 1.00 0.00 C ATOM 0 H VAL A 18 7.332 -6.038 -6.559 1.00 0.00 H new ATOM 0 HA VAL A 18 5.044 -7.358 -5.482 1.00 0.00 H new ATOM 0 HB VAL A 18 7.949 -7.982 -4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.121 -10.297 -4.801 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.277 -9.254 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.476 -9.716 -5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.981 -9.360 -6.917 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.372 -8.738 -7.357 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.766 -7.633 -7.289 1.00 0.00 H new ATOM 261 N ALA A 19 6.984 -5.595 -3.519 1.00 0.00 N ATOM 262 CA ALA A 19 7.116 -5.028 -2.183 1.00 0.00 C ATOM 263 C ALA A 19 5.889 -4.199 -1.818 1.00 0.00 C ATOM 264 O ALA A 19 5.589 -3.999 -0.639 1.00 0.00 O ATOM 265 CB ALA A 19 8.375 -4.179 -2.092 1.00 0.00 C ATOM 0 H ALA A 19 7.631 -5.209 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 19 7.194 -5.850 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.461 -3.762 -1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.247 -4.798 -2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.320 -3.368 -2.819 1.00 0.00 H new ATOM 271 N GLN A 20 5.165 -3.738 -2.834 1.00 0.00 N ATOM 272 CA GLN A 20 3.965 -2.957 -2.616 1.00 0.00 C ATOM 273 C GLN A 20 2.761 -3.877 -2.614 1.00 0.00 C ATOM 274 O GLN A 20 1.732 -3.572 -2.014 1.00 0.00 O ATOM 275 CB GLN A 20 3.812 -1.881 -3.696 1.00 0.00 C ATOM 276 CG GLN A 20 3.575 -2.438 -5.091 1.00 0.00 C ATOM 277 CD GLN A 20 2.724 -1.521 -5.947 1.00 0.00 C ATOM 278 OE1 GLN A 20 1.542 -1.780 -6.169 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.323 -0.439 -6.432 1.00 0.00 N ATOM 0 H GLN A 20 5.394 -3.895 -3.815 1.00 0.00 H new ATOM 0 HA GLN A 20 4.039 -2.455 -1.651 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.980 -1.228 -3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.710 -1.263 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.535 -2.600 -5.582 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.089 -3.410 -5.012 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.306 -0.263 -6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.800 0.216 -7.014 1.00 0.00 H new ATOM 288 N GLY A 21 2.908 -5.019 -3.282 1.00 0.00 N ATOM 289 CA GLY A 21 1.832 -5.974 -3.331 1.00 0.00 C ATOM 290 C GLY A 21 1.577 -6.585 -1.973 1.00 0.00 C ATOM 291 O GLY A 21 0.435 -6.846 -1.590 1.00 0.00 O ATOM 0 H GLY A 21 3.752 -5.292 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.925 -5.485 -3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.073 -6.760 -4.046 1.00 0.00 H new ATOM 295 N LEU A 22 2.658 -6.792 -1.241 1.00 0.00 N ATOM 296 CA LEU A 22 2.588 -7.357 0.098 1.00 0.00 C ATOM 297 C LEU A 22 2.338 -6.252 1.117 1.00 0.00 C ATOM 298 O LEU A 22 1.560 -6.424 2.055 1.00 0.00 O ATOM 299 CB LEU A 22 3.883 -8.101 0.433 1.00 0.00 C ATOM 300 CG LEU A 22 5.146 -7.239 0.435 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.423 -6.701 1.830 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.335 -8.037 -0.077 1.00 0.00 C ATOM 0 H LEU A 22 3.604 -6.575 -1.554 1.00 0.00 H new ATOM 0 HA LEU A 22 1.762 -8.067 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.775 -8.562 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.015 -8.910 -0.286 1.00 0.00 H new ATOM 0 HG LEU A 22 4.987 -6.392 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.325 -6.090 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.580 -6.094 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.562 -7.533 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.226 -7.409 -0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.496 -8.903 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.137 -8.373 -1.095 1.00 0.00 H new ATOM 314 N CYS A 23 2.998 -5.113 0.920 1.00 0.00 N ATOM 315 CA CYS A 23 2.835 -3.978 1.818 1.00 0.00 C ATOM 316 C CYS A 23 1.397 -3.473 1.785 1.00 0.00 C ATOM 317 O CYS A 23 0.856 -3.044 2.803 1.00 0.00 O ATOM 318 CB CYS A 23 3.796 -2.851 1.433 1.00 0.00 C ATOM 319 SG CYS A 23 5.440 -2.978 2.208 1.00 0.00 S ATOM 0 H CYS A 23 3.647 -4.954 0.150 1.00 0.00 H new ATOM 0 HA CYS A 23 3.067 -4.306 2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.916 -2.845 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.349 -1.896 1.709 1.00 0.00 H new ATOM 324 N ILE A 24 0.780 -3.535 0.607 1.00 0.00 N ATOM 325 CA ILE A 24 -0.594 -3.091 0.443 1.00 0.00 C ATOM 326 C ILE A 24 -1.562 -4.109 1.035 1.00 0.00 C ATOM 327 O ILE A 24 -2.499 -3.746 1.745 1.00 0.00 O ATOM 328 CB ILE A 24 -0.932 -2.852 -1.047 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.284 -2.145 -1.188 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.923 -4.163 -1.821 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.470 -3.022 -0.848 1.00 0.00 C ATOM 0 H ILE A 24 1.214 -3.889 -0.246 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.700 -2.146 0.976 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.164 -2.205 -1.471 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.294 -1.268 -0.540 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.391 -1.786 -2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.163 -3.970 -2.866 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.065 -4.618 -1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.664 -4.841 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.391 -2.452 -0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.486 -3.886 -1.512 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.388 -3.360 0.185 1.00 0.00 H new ATOM 343 N SER A 25 -1.329 -5.386 0.746 1.00 0.00 N ATOM 344 CA SER A 25 -2.182 -6.449 1.261 1.00 0.00 C ATOM 345 C SER A 25 -2.154 -6.471 2.786 1.00 0.00 C ATOM 346 O SER A 25 -3.192 -6.604 3.436 1.00 0.00 O ATOM 347 CB SER A 25 -1.734 -7.805 0.711 1.00 0.00 C ATOM 348 OG SER A 25 -0.458 -8.163 1.213 1.00 0.00 O ATOM 0 H SER A 25 -0.559 -5.708 0.160 1.00 0.00 H new ATOM 0 HA SER A 25 -3.203 -6.254 0.934 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.462 -8.569 0.982 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.702 -7.767 -0.378 1.00 0.00 H new ATOM 0 HG SER A 25 0.088 -7.357 1.325 1.00 0.00 H new ATOM 354 N SER A 26 -0.957 -6.338 3.351 1.00 0.00 N ATOM 355 CA SER A 26 -0.788 -6.342 4.800 1.00 0.00 C ATOM 356 C SER A 26 -1.550 -5.186 5.442 1.00 0.00 C ATOM 357 O SER A 26 -2.225 -5.363 6.455 1.00 0.00 O ATOM 358 CB SER A 26 0.695 -6.253 5.161 1.00 0.00 C ATOM 359 OG SER A 26 0.994 -7.052 6.292 1.00 0.00 O ATOM 0 H SER A 26 -0.089 -6.226 2.826 1.00 0.00 H new ATOM 0 HA SER A 26 -1.194 -7.278 5.185 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.299 -6.577 4.313 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.961 -5.216 5.364 1.00 0.00 H new ATOM 0 HG SER A 26 1.949 -6.979 6.501 1.00 0.00 H new ATOM 365 N CYS A 27 -1.438 -4.004 4.846 1.00 0.00 N ATOM 366 CA CYS A 27 -2.117 -2.822 5.364 1.00 0.00 C ATOM 367 C CYS A 27 -3.624 -2.912 5.128 1.00 0.00 C ATOM 368 O CYS A 27 -4.415 -2.346 5.883 1.00 0.00 O ATOM 369 CB CYS A 27 -1.566 -1.557 4.699 1.00 0.00 C ATOM 370 SG CYS A 27 0.208 -1.263 4.998 1.00 0.00 S ATOM 0 H CYS A 27 -0.884 -3.839 4.005 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.934 -2.772 6.437 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.735 -1.623 3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.130 -0.697 5.058 1.00 0.00 H new ATOM 375 N LYS A 28 -4.012 -3.616 4.070 1.00 0.00 N ATOM 376 CA LYS A 28 -5.422 -3.771 3.723 1.00 0.00 C ATOM 377 C LYS A 28 -6.119 -4.773 4.641 1.00 0.00 C ATOM 378 O LYS A 28 -7.346 -4.772 4.753 1.00 0.00 O ATOM 379 CB LYS A 28 -5.562 -4.218 2.267 1.00 0.00 C ATOM 380 CG LYS A 28 -6.952 -3.993 1.692 1.00 0.00 C ATOM 381 CD LYS A 28 -6.956 -2.873 0.664 1.00 0.00 C ATOM 382 CE LYS A 28 -8.355 -2.317 0.450 1.00 0.00 C ATOM 383 NZ LYS A 28 -8.622 -2.022 -0.984 1.00 0.00 N ATOM 0 H LYS A 28 -3.369 -4.090 3.436 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.903 -2.801 3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.835 -3.680 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.315 -5.277 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.309 -4.913 1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.645 -3.751 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.292 -2.074 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.563 -3.245 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.090 -3.034 0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.477 -1.407 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.586 -1.645 -1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.937 -1.319 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.530 -2.895 -1.541 1.00 0.00 H new ATOM 397 N PHE A 29 -5.339 -5.631 5.292 1.00 0.00 N ATOM 398 CA PHE A 29 -5.894 -6.638 6.193 1.00 0.00 C ATOM 399 C PHE A 29 -6.858 -6.018 7.205 1.00 0.00 C ATOM 400 O PHE A 29 -7.753 -6.695 7.714 1.00 0.00 O ATOM 401 CB PHE A 29 -4.769 -7.374 6.924 1.00 0.00 C ATOM 402 CG PHE A 29 -4.474 -8.734 6.356 1.00 0.00 C ATOM 403 CD1 PHE A 29 -5.502 -9.624 6.088 1.00 0.00 C ATOM 404 CD2 PHE A 29 -3.170 -9.121 6.090 1.00 0.00 C ATOM 405 CE1 PHE A 29 -5.235 -10.874 5.565 1.00 0.00 C ATOM 406 CE2 PHE A 29 -2.898 -10.371 5.566 1.00 0.00 C ATOM 407 CZ PHE A 29 -3.931 -11.249 5.303 1.00 0.00 C ATOM 0 H PHE A 29 -4.322 -5.650 5.213 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.456 -7.349 5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.864 -6.768 6.884 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.037 -7.478 7.975 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.523 -9.337 6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.358 -8.439 6.294 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.045 -11.558 5.361 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.878 -10.661 5.362 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.720 -12.226 4.894 1.00 0.00 H new ATOM 417 N GLN A 30 -6.672 -4.734 7.497 1.00 0.00 N ATOM 418 CA GLN A 30 -7.531 -4.040 8.452 1.00 0.00 C ATOM 419 C GLN A 30 -8.658 -3.280 7.748 1.00 0.00 C ATOM 420 O GLN A 30 -9.589 -2.801 8.395 1.00 0.00 O ATOM 421 CB GLN A 30 -6.704 -3.078 9.313 1.00 0.00 C ATOM 422 CG GLN A 30 -6.210 -1.852 8.563 1.00 0.00 C ATOM 423 CD GLN A 30 -5.486 -0.871 9.464 1.00 0.00 C ATOM 424 OE1 GLN A 30 -6.029 -0.418 10.471 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.251 -0.538 9.105 1.00 0.00 N ATOM 0 H GLN A 30 -5.938 -4.155 7.089 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.986 -4.794 9.094 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.307 -2.755 10.161 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.846 -3.614 9.718 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.541 -2.166 7.762 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.057 -1.352 8.094 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.840 -0.938 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.714 0.118 9.673 1.00 0.00 H new ATOM 434 N ASN A 31 -8.571 -3.175 6.423 1.00 0.00 N ATOM 435 CA ASN A 31 -9.587 -2.475 5.641 1.00 0.00 C ATOM 436 C ASN A 31 -9.592 -0.982 5.960 1.00 0.00 C ATOM 437 O ASN A 31 -10.637 -0.334 5.934 1.00 0.00 O ATOM 438 CB ASN A 31 -10.973 -3.075 5.907 1.00 0.00 C ATOM 439 CG ASN A 31 -11.431 -3.989 4.788 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.235 -5.203 4.842 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.045 -3.408 3.763 1.00 0.00 N ATOM 0 H ASN A 31 -7.808 -3.565 5.870 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.344 -2.599 4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.951 -3.634 6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.696 -2.270 6.034 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.375 -3.972 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.187 -2.398 3.759 1.00 0.00 H new ATOM 448 N CYS A 32 -8.415 -0.444 6.258 1.00 0.00 N ATOM 449 CA CYS A 32 -8.278 0.973 6.580 1.00 0.00 C ATOM 450 C CYS A 32 -6.820 1.413 6.490 1.00 0.00 C ATOM 451 O CYS A 32 -6.385 2.307 7.214 1.00 0.00 O ATOM 452 CB CYS A 32 -8.815 1.249 7.987 1.00 0.00 C ATOM 453 SG CYS A 32 -10.583 1.683 8.042 1.00 0.00 S ATOM 0 H CYS A 32 -7.540 -0.968 6.284 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.858 1.543 5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.650 0.367 8.606 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.239 2.062 8.430 1.00 0.00 H new ATOM 458 N GLY A 33 -6.068 0.773 5.599 1.00 0.00 N ATOM 459 CA GLY A 33 -4.667 1.109 5.436 1.00 0.00 C ATOM 460 C GLY A 33 -4.092 0.641 4.111 1.00 0.00 C ATOM 461 O GLY A 33 -3.979 -0.559 3.868 1.00 0.00 O ATOM 0 H GLY A 33 -6.405 0.029 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.547 2.189 5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.096 0.664 6.251 1.00 0.00 H new ATOM 465 N THR A 34 -3.710 1.586 3.258 1.00 0.00 N ATOM 466 CA THR A 34 -3.123 1.251 1.967 1.00 0.00 C ATOM 467 C THR A 34 -1.605 1.342 2.047 1.00 0.00 C ATOM 468 O THR A 34 -1.063 2.245 2.686 1.00 0.00 O ATOM 469 CB THR A 34 -3.648 2.182 0.873 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.137 1.802 -0.393 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.285 3.634 1.096 1.00 0.00 C ATOM 0 H THR A 34 -3.796 2.586 3.437 1.00 0.00 H new ATOM 0 HA THR A 34 -3.408 0.230 1.713 1.00 0.00 H new ATOM 0 HB THR A 34 -4.733 2.087 0.908 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.484 2.407 -1.081 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.688 4.239 0.284 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.705 3.973 2.043 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.200 3.738 1.122 1.00 0.00 H new ATOM 479 N GLY A 35 -0.926 0.401 1.404 1.00 0.00 N ATOM 480 CA GLY A 35 0.526 0.388 1.422 1.00 0.00 C ATOM 481 C GLY A 35 1.130 1.373 0.441 1.00 0.00 C ATOM 482 O GLY A 35 0.986 1.219 -0.772 1.00 0.00 O ATOM 0 H GLY A 35 -1.354 -0.355 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.875 0.622 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.880 -0.616 1.187 1.00 0.00 H new ATOM 486 N HIS A 36 1.810 2.386 0.967 1.00 0.00 N ATOM 487 CA HIS A 36 2.442 3.400 0.132 1.00 0.00 C ATOM 488 C HIS A 36 3.945 3.459 0.391 1.00 0.00 C ATOM 489 O HIS A 36 4.383 3.531 1.539 1.00 0.00 O ATOM 490 CB HIS A 36 1.813 4.770 0.391 1.00 0.00 C ATOM 491 CG HIS A 36 0.701 5.105 -0.555 1.00 0.00 C ATOM 492 ND1 HIS A 36 0.304 6.398 -0.822 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.098 4.307 -1.302 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.692 6.381 -1.691 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.953 5.124 -1.998 1.00 0.00 N ATOM 0 H HIS A 36 1.938 2.526 1.969 1.00 0.00 H new ATOM 0 HA HIS A 36 2.282 3.127 -0.911 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.432 4.799 1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.585 5.536 0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.068 3.228 -1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.204 7.247 -2.083 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.674 4.811 -2.648 1.00 0.00 H new ATOM 504 N CYS A 37 4.727 3.427 -0.683 1.00 0.00 N ATOM 505 CA CYS A 37 6.180 3.475 -0.572 1.00 0.00 C ATOM 506 C CYS A 37 6.663 4.906 -0.357 1.00 0.00 C ATOM 507 O CYS A 37 6.827 5.666 -1.312 1.00 0.00 O ATOM 508 CB CYS A 37 6.830 2.888 -1.827 1.00 0.00 C ATOM 509 SG CYS A 37 6.253 3.635 -3.385 1.00 0.00 S ATOM 0 H CYS A 37 4.379 3.368 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 37 6.472 2.878 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.910 3.013 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.634 1.816 -1.857 1.00 0.00 H new ATOM 0 HG CYS A 37 6.211 4.928 -3.257 1.00 0.00 H new ATOM 514 N GLU A 38 6.891 5.267 0.902 1.00 0.00 N ATOM 515 CA GLU A 38 7.357 6.606 1.241 1.00 0.00 C ATOM 516 C GLU A 38 8.878 6.644 1.342 1.00 0.00 C ATOM 517 O GLU A 38 9.488 5.786 1.981 1.00 0.00 O ATOM 518 CB GLU A 38 6.734 7.068 2.559 1.00 0.00 C ATOM 519 CG GLU A 38 5.337 7.645 2.403 1.00 0.00 C ATOM 520 CD GLU A 38 5.332 8.965 1.658 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.553 8.954 0.428 1.00 0.00 O ATOM 522 OE2 GLU A 38 5.107 10.011 2.304 1.00 0.00 O ATOM 0 H GLU A 38 6.760 4.650 1.704 1.00 0.00 H new ATOM 0 HA GLU A 38 7.047 7.283 0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.695 6.224 3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.380 7.820 3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.710 6.930 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.894 7.787 3.389 1.00 0.00 H new ATOM 529 N LYS A 39 9.484 7.641 0.707 1.00 0.00 N ATOM 530 CA LYS A 39 10.934 7.789 0.725 1.00 0.00 C ATOM 531 C LYS A 39 11.335 9.244 0.510 1.00 0.00 C ATOM 532 O LYS A 39 11.046 9.831 -0.533 1.00 0.00 O ATOM 533 CB LYS A 39 11.571 6.908 -0.351 1.00 0.00 C ATOM 534 CG LYS A 39 11.122 7.252 -1.762 1.00 0.00 C ATOM 535 CD LYS A 39 10.768 6.005 -2.557 1.00 0.00 C ATOM 536 CE LYS A 39 10.147 6.356 -3.899 1.00 0.00 C ATOM 537 NZ LYS A 39 10.578 5.420 -4.974 1.00 0.00 N ATOM 0 H LYS A 39 8.993 8.359 0.173 1.00 0.00 H new ATOM 0 HA LYS A 39 11.294 7.473 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.655 7.001 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.329 5.865 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.257 7.914 -1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.915 7.798 -2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.665 5.407 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.073 5.392 -1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.061 6.334 -3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.424 7.374 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.132 5.694 -5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.612 5.459 -5.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.291 4.451 -4.727 1.00 0.00 H new ATOM 551 N ARG A 40 12.003 9.823 1.503 1.00 0.00 N ATOM 552 CA ARG A 40 12.444 11.210 1.421 1.00 0.00 C ATOM 553 C ARG A 40 13.944 11.289 1.147 1.00 0.00 C ATOM 554 O ARG A 40 14.365 11.483 0.007 1.00 0.00 O ATOM 555 CB ARG A 40 12.104 11.953 2.715 1.00 0.00 C ATOM 556 CG ARG A 40 10.614 12.188 2.909 1.00 0.00 C ATOM 557 CD ARG A 40 10.218 12.074 4.372 1.00 0.00 C ATOM 558 NE ARG A 40 8.787 11.825 4.534 1.00 0.00 N ATOM 559 CZ ARG A 40 8.214 11.533 5.699 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.943 11.450 6.805 1.00 0.00 N ATOM 561 NH2 ARG A 40 6.906 11.320 5.759 1.00 0.00 N ATOM 0 H ARG A 40 12.250 9.353 2.374 1.00 0.00 H new ATOM 0 HA ARG A 40 11.919 11.685 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.487 11.384 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.618 12.914 2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.349 13.177 2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.051 11.463 2.321 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.782 11.266 4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.487 12.993 4.893 1.00 0.00 H new ATOM 0 HE ARG A 40 8.193 11.878 3.706 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.950 11.610 6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.497 11.226 7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.340 11.380 4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.466 11.096 6.652 1.00 0.00 H new ATOM 575 N GLY A 41 14.745 11.136 2.197 1.00 0.00 N ATOM 576 CA GLY A 41 16.188 11.192 2.045 1.00 0.00 C ATOM 577 C GLY A 41 16.796 9.831 1.766 1.00 0.00 C ATOM 578 O GLY A 41 17.826 9.476 2.341 1.00 0.00 O ATOM 0 H GLY A 41 14.421 10.974 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.438 11.872 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.630 11.605 2.952 1.00 0.00 H new ATOM 582 N GLY A 42 16.160 9.065 0.886 1.00 0.00 N ATOM 583 CA GLY A 42 16.660 7.745 0.553 1.00 0.00 C ATOM 584 C GLY A 42 16.281 6.707 1.592 1.00 0.00 C ATOM 585 O GLY A 42 16.997 5.724 1.786 1.00 0.00 O ATOM 0 H GLY A 42 15.307 9.335 0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.267 7.444 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.745 7.783 0.460 1.00 0.00 H new ATOM 589 N ARG A 43 15.153 6.927 2.259 1.00 0.00 N ATOM 590 CA ARG A 43 14.679 6.006 3.285 1.00 0.00 C ATOM 591 C ARG A 43 13.276 5.500 2.956 1.00 0.00 C ATOM 592 O ARG A 43 12.281 6.098 3.366 1.00 0.00 O ATOM 593 CB ARG A 43 14.679 6.692 4.652 1.00 0.00 C ATOM 594 CG ARG A 43 14.520 5.728 5.817 1.00 0.00 C ATOM 595 CD ARG A 43 15.435 6.097 6.976 1.00 0.00 C ATOM 596 NE ARG A 43 15.603 4.990 7.914 1.00 0.00 N ATOM 597 CZ ARG A 43 14.712 4.670 8.851 1.00 0.00 C ATOM 598 NH1 ARG A 43 13.590 5.367 8.977 1.00 0.00 N ATOM 599 NH2 ARG A 43 14.945 3.648 9.663 1.00 0.00 N ATOM 0 H ARG A 43 14.550 7.736 2.107 1.00 0.00 H new ATOM 0 HA ARG A 43 15.356 5.152 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.611 7.244 4.772 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.870 7.422 4.683 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.484 5.732 6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 43 14.743 4.714 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.409 6.395 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.024 6.959 7.502 1.00 0.00 H new ATOM 0 HE ARG A 43 16.452 4.429 7.848 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.405 6.153 8.354 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.912 5.116 9.697 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.805 3.108 9.570 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.264 3.402 10.381 1.00 0.00 H new ATOM 613 N PRO A 44 13.177 4.387 2.209 1.00 0.00 N ATOM 614 CA PRO A 44 11.887 3.803 1.827 1.00 0.00 C ATOM 615 C PRO A 44 11.150 3.196 3.017 1.00 0.00 C ATOM 616 O PRO A 44 11.770 2.777 3.994 1.00 0.00 O ATOM 617 CB PRO A 44 12.270 2.713 0.824 1.00 0.00 C ATOM 618 CG PRO A 44 13.669 2.347 1.180 1.00 0.00 C ATOM 619 CD PRO A 44 14.314 3.611 1.679 1.00 0.00 C ATOM 0 HA PRO A 44 11.207 4.552 1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.604 1.853 0.900 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.205 3.077 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.687 1.571 1.946 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.201 1.953 0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 44 15.056 3.406 2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.826 4.144 0.878 1.00 0.00 H new ATOM 627 N THR A 45 9.825 3.152 2.927 1.00 0.00 N ATOM 628 CA THR A 45 9.005 2.596 3.996 1.00 0.00 C ATOM 629 C THR A 45 7.623 2.211 3.478 1.00 0.00 C ATOM 630 O THR A 45 7.267 2.518 2.340 1.00 0.00 O ATOM 631 CB THR A 45 8.871 3.603 5.139 1.00 0.00 C ATOM 632 OG1 THR A 45 8.185 3.028 6.237 1.00 0.00 O ATOM 633 CG2 THR A 45 8.132 4.864 4.745 1.00 0.00 C ATOM 0 H THR A 45 9.297 3.495 2.125 1.00 0.00 H new ATOM 0 HA THR A 45 9.497 1.697 4.368 1.00 0.00 H new ATOM 0 HB THR A 45 9.893 3.870 5.408 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.111 3.687 6.958 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.073 5.534 5.603 1.00 0.00 H new ATOM 0 HG22 THR A 45 8.665 5.359 3.933 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.125 4.608 4.415 1.00 0.00 H new ATOM 641 N CYS A 46 6.848 1.537 4.321 1.00 0.00 N ATOM 642 CA CYS A 46 5.503 1.110 3.951 1.00 0.00 C ATOM 643 C CYS A 46 4.481 1.592 4.975 1.00 0.00 C ATOM 644 O CYS A 46 4.435 1.097 6.101 1.00 0.00 O ATOM 645 CB CYS A 46 5.443 -0.413 3.829 1.00 0.00 C ATOM 646 SG CYS A 46 6.102 -1.060 2.258 1.00 0.00 S ATOM 0 H CYS A 46 7.128 1.274 5.266 1.00 0.00 H new ATOM 0 HA CYS A 46 5.260 1.553 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.001 -0.855 4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.407 -0.735 3.936 1.00 0.00 H new ATOM 651 N VAL A 47 3.666 2.563 4.578 1.00 0.00 N ATOM 652 CA VAL A 47 2.647 3.116 5.462 1.00 0.00 C ATOM 653 C VAL A 47 1.280 2.501 5.180 1.00 0.00 C ATOM 654 O VAL A 47 0.976 2.134 4.046 1.00 0.00 O ATOM 655 CB VAL A 47 2.550 4.647 5.316 1.00 0.00 C ATOM 656 CG1 VAL A 47 3.857 5.306 5.731 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.185 5.027 3.889 1.00 0.00 C ATOM 0 H VAL A 47 3.691 2.984 3.649 1.00 0.00 H new ATOM 0 HA VAL A 47 2.946 2.873 6.482 1.00 0.00 H new ATOM 0 HB VAL A 47 1.761 5.006 5.976 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.770 6.387 5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.073 5.063 6.771 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.666 4.941 5.098 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.121 6.112 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.949 4.655 3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.222 4.586 3.630 1.00 0.00 H new ATOM 667 N CYS A 48 0.457 2.396 6.220 1.00 0.00 N ATOM 668 CA CYS A 48 -0.882 1.829 6.087 1.00 0.00 C ATOM 669 C CYS A 48 -1.947 2.876 6.404 1.00 0.00 C ATOM 670 O CYS A 48 -2.221 3.158 7.570 1.00 0.00 O ATOM 671 CB CYS A 48 -1.049 0.629 7.023 1.00 0.00 C ATOM 672 SG CYS A 48 0.291 -0.602 6.916 1.00 0.00 S ATOM 0 H CYS A 48 0.694 2.697 7.165 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.007 1.500 5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.113 0.990 8.049 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.996 0.138 6.799 1.00 0.00 H new ATOM 677 N ASP A 49 -2.544 3.448 5.363 1.00 0.00 N ATOM 678 CA ASP A 49 -3.579 4.464 5.548 1.00 0.00 C ATOM 679 C ASP A 49 -4.612 4.416 4.428 1.00 0.00 C ATOM 680 O ASP A 49 -4.339 4.826 3.302 1.00 0.00 O ATOM 681 CB ASP A 49 -2.950 5.856 5.618 1.00 0.00 C ATOM 682 CG ASP A 49 -3.725 6.795 6.522 1.00 0.00 C ATOM 683 OD1 ASP A 49 -3.453 6.805 7.741 1.00 0.00 O ATOM 684 OD2 ASP A 49 -4.604 7.521 6.011 1.00 0.00 O ATOM 0 H ASP A 49 -2.333 3.229 4.389 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.088 4.252 6.488 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.925 5.771 5.980 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.900 6.280 4.615 1.00 0.00 H new ATOM 689 N ARG A 50 -5.797 3.904 4.744 1.00 0.00 N ATOM 690 CA ARG A 50 -6.872 3.798 3.764 1.00 0.00 C ATOM 691 C ARG A 50 -8.221 3.639 4.456 1.00 0.00 C ATOM 692 O ARG A 50 -9.055 2.835 4.041 1.00 0.00 O ATOM 693 CB ARG A 50 -6.624 2.617 2.824 1.00 0.00 C ATOM 694 CG ARG A 50 -7.574 2.576 1.638 1.00 0.00 C ATOM 695 CD ARG A 50 -7.043 3.387 0.465 1.00 0.00 C ATOM 696 NE ARG A 50 -7.193 2.676 -0.802 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.184 3.271 -1.993 1.00 0.00 C ATOM 698 NH1 ARG A 50 -7.027 4.587 -2.085 1.00 0.00 N ATOM 699 NH2 ARG A 50 -7.329 2.549 -3.096 1.00 0.00 N ATOM 0 H ARG A 50 -6.037 3.556 5.672 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.888 4.718 3.179 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.599 2.664 2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.718 1.689 3.387 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.724 1.542 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.548 2.964 1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.573 4.338 0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.990 3.617 0.630 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.312 1.663 -0.773 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.912 5.147 -1.240 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.021 5.037 -3.000 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.447 1.538 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.322 3.005 -4.008 1.00 0.00 H new ATOM 713 N CYS A 51 -8.431 4.407 5.518 1.00 0.00 N ATOM 714 CA CYS A 51 -9.679 4.344 6.265 1.00 0.00 C ATOM 715 C CYS A 51 -10.640 5.439 5.813 1.00 0.00 C ATOM 716 O CYS A 51 -10.831 6.436 6.508 1.00 0.00 O ATOM 717 CB CYS A 51 -9.410 4.469 7.766 1.00 0.00 C ATOM 718 SG CYS A 51 -10.596 3.562 8.811 1.00 0.00 S ATOM 0 H CYS A 51 -7.754 5.079 5.880 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.142 3.377 6.068 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.404 4.105 7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.431 5.523 8.042 1.00 0.00 H new