USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 195 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 174:sc= 0.469 USER MOD Set 1.2: A 39 CYS SG : rot -121:sc= -0.376 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.919 K(o=-0.93,f=-7.5) USER MOD Set 1.4: A 49 CYS SG : rot -120:sc= -0.101 USER MOD Set 2.1: A 15 CYS SG : rot -175:sc= 0.608 USER MOD Set 2.2: A 18 CYS SG : rot -103:sc= -0.172 USER MOD Set 2.3: A 23 HIS : no HE2:sc= 0.76 K(o=2.3,f=-10) USER MOD Set 2.4: A 28 CYS SG : rot 114:sc= 1.15 USER MOD Single : A 17 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1) 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= -0.952 K(o=-0.95,f=-3.8!) USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= -0.73 (180deg=-1.6) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.37 K(o=-0.37,f=-2.4) USER MOD Single : A 46 MET CE :methyl 176:sc= -0.0479 (180deg=-0.0571) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.169 (180deg=-0.633) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -6.594 -9.882 3.646 1.00 0.00 N ATOM 264 CA CYS A 15 -5.946 -8.668 4.153 1.00 0.00 C ATOM 265 C CYS A 15 -6.229 -7.503 3.210 1.00 0.00 C ATOM 266 O CYS A 15 -5.646 -7.422 2.122 1.00 0.00 O ATOM 267 CB CYS A 15 -4.453 -8.908 4.341 1.00 0.00 C ATOM 268 SG CYS A 15 -3.567 -7.608 5.228 1.00 0.00 S ATOM 0 HA CYS A 15 -6.356 -8.411 5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.318 -9.848 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.995 -9.032 3.359 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.296 -7.879 5.239 1.00 0.00 H new ATOM 273 N PHE A 16 -6.755 -6.424 3.801 1.00 0.00 N ATOM 274 CA PHE A 16 -7.090 -5.237 3.032 1.00 0.00 C ATOM 275 C PHE A 16 -5.833 -4.503 2.570 1.00 0.00 C ATOM 276 O PHE A 16 -5.927 -3.536 1.803 1.00 0.00 O ATOM 277 CB PHE A 16 -7.993 -4.235 3.803 1.00 0.00 C ATOM 278 CG PHE A 16 -8.922 -3.487 2.892 1.00 0.00 C ATOM 279 CD1 PHE A 16 -9.583 -4.079 1.816 1.00 0.00 C ATOM 280 CD2 PHE A 16 -9.143 -2.136 3.173 1.00 0.00 C ATOM 281 CE1 PHE A 16 -10.384 -3.311 0.964 1.00 0.00 C ATOM 282 CE2 PHE A 16 -9.965 -1.366 2.366 1.00 0.00 C ATOM 283 CZ PHE A 16 -10.558 -1.944 1.241 1.00 0.00 C ATOM 0 H PHE A 16 -6.953 -6.355 4.799 1.00 0.00 H new ATOM 0 HA PHE A 16 -7.651 -5.604 2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.576 -4.775 4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.366 -3.525 4.342 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.476 -5.139 1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.666 -1.686 4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.861 -3.762 0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.146 -0.328 2.605 1.00 0.00 H new ATOM 0 HZ PHE A 16 -11.155 -1.335 0.578 1.00 0.00 H new ATOM 293 N ASN A 17 -4.729 -4.750 3.263 1.00 0.00 N ATOM 294 CA ASN A 17 -3.614 -3.798 3.305 1.00 0.00 C ATOM 295 C ASN A 17 -2.619 -4.116 2.199 1.00 0.00 C ATOM 296 O ASN A 17 -2.305 -3.273 1.360 1.00 0.00 O ATOM 297 CB ASN A 17 -3.003 -3.766 4.708 1.00 0.00 C ATOM 298 CG ASN A 17 -1.996 -2.654 4.900 1.00 0.00 C ATOM 299 OD1 ASN A 17 -2.110 -1.581 4.282 1.00 0.00 O ATOM 300 ND2 ASN A 17 -1.077 -2.843 5.849 1.00 0.00 N ATOM 0 H ASN A 17 -4.577 -5.600 3.806 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.968 -2.786 3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.802 -3.653 5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.519 -4.722 4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.433 -2.090 6.092 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.019 -3.740 6.331 1.00 0.00 H new ATOM 307 N CYS A 18 -2.234 -5.391 2.127 1.00 0.00 N ATOM 308 CA CYS A 18 -1.411 -5.870 1.027 1.00 0.00 C ATOM 309 C CYS A 18 -2.270 -6.525 -0.047 1.00 0.00 C ATOM 310 O CYS A 18 -1.884 -6.595 -1.214 1.00 0.00 O ATOM 311 CB CYS A 18 -0.291 -6.783 1.510 1.00 0.00 C ATOM 312 SG CYS A 18 -0.824 -8.241 2.432 1.00 0.00 S ATOM 0 H CYS A 18 -2.479 -6.103 2.815 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.924 -5.007 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.285 -7.112 0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.382 -6.202 2.140 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.615 -8.052 3.701 1.00 0.00 H new ATOM 317 N GLY A 19 -3.296 -7.243 0.415 1.00 0.00 N ATOM 318 CA GLY A 19 -4.186 -7.954 -0.492 1.00 0.00 C ATOM 319 C GLY A 19 -4.210 -9.442 -0.161 1.00 0.00 C ATOM 320 O GLY A 19 -5.150 -10.156 -0.510 1.00 0.00 O ATOM 0 H GLY A 19 -3.526 -7.344 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.193 -7.543 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.857 -7.810 -1.521 1.00 0.00 H new ATOM 324 N LYS A 20 -3.073 -9.934 0.321 1.00 0.00 N ATOM 325 CA LYS A 20 -2.905 -11.354 0.587 1.00 0.00 C ATOM 326 C LYS A 20 -3.910 -11.825 1.635 1.00 0.00 C ATOM 327 O LYS A 20 -4.791 -11.070 2.047 1.00 0.00 O ATOM 328 CB LYS A 20 -1.491 -11.677 1.077 1.00 0.00 C ATOM 329 CG LYS A 20 -0.429 -11.627 -0.021 1.00 0.00 C ATOM 330 CD LYS A 20 -0.276 -12.940 -0.765 1.00 0.00 C ATOM 331 CE LYS A 20 0.672 -12.902 -1.894 1.00 0.00 C ATOM 332 NZ LYS A 20 -0.002 -13.083 -3.187 1.00 0.00 N ATOM 0 H LYS A 20 -2.253 -9.366 0.535 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.076 -11.876 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.220 -10.973 1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.490 -12.671 1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.687 -10.842 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.529 -11.354 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.050 -13.705 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.253 -13.246 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.200 -11.949 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.422 -13.682 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.701 -13.050 -3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.485 -14.004 -3.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.700 -12.324 -3.324 1.00 0.00 H new ATOM 346 N GLU A 21 -3.900 -13.132 1.888 1.00 0.00 N ATOM 347 CA GLU A 21 -4.986 -13.771 2.624 1.00 0.00 C ATOM 348 C GLU A 21 -4.476 -14.328 3.948 1.00 0.00 C ATOM 349 O GLU A 21 -5.262 -14.678 4.831 1.00 0.00 O ATOM 350 CB GLU A 21 -5.551 -14.883 1.731 1.00 0.00 C ATOM 351 CG GLU A 21 -4.946 -16.153 1.544 1.00 0.00 C ATOM 352 CD GLU A 21 -5.816 -17.256 1.019 1.00 0.00 C ATOM 353 OE1 GLU A 21 -6.968 -17.444 1.368 1.00 0.00 O ATOM 354 OE2 GLU A 21 -5.204 -18.002 0.225 1.00 0.00 O ATOM 0 H GLU A 21 -3.156 -13.765 1.596 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.769 -13.052 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.559 -15.080 2.097 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.652 -14.448 0.737 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.107 -16.030 0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.533 -16.475 2.500 1.00 0.00 H new ATOM 361 N GLY A 22 -3.175 -14.605 3.991 1.00 0.00 N ATOM 362 CA GLY A 22 -2.599 -15.397 5.071 1.00 0.00 C ATOM 363 C GLY A 22 -2.807 -14.704 6.411 1.00 0.00 C ATOM 364 O GLY A 22 -2.654 -15.309 7.472 1.00 0.00 O ATOM 0 H GLY A 22 -2.502 -14.293 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.059 -16.385 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.534 -15.545 4.893 1.00 0.00 H new ATOM 368 N HIS A 23 -3.001 -13.390 6.349 1.00 0.00 N ATOM 369 CA HIS A 23 -3.056 -12.569 7.552 1.00 0.00 C ATOM 370 C HIS A 23 -4.072 -11.445 7.374 1.00 0.00 C ATOM 371 O HIS A 23 -4.837 -11.437 6.408 1.00 0.00 O ATOM 372 CB HIS A 23 -1.687 -11.958 7.945 1.00 0.00 C ATOM 373 CG HIS A 23 -1.142 -11.052 6.871 1.00 0.00 C ATOM 374 ND1 HIS A 23 -0.537 -11.505 5.726 1.00 0.00 N ATOM 375 CD2 HIS A 23 -1.411 -9.738 6.654 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.417 -10.502 4.870 1.00 0.00 C ATOM 377 NE2 HIS A 23 -1.007 -9.439 5.377 1.00 0.00 N ATOM 0 H HIS A 23 -3.123 -12.872 5.479 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.356 -13.236 8.361 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.794 -11.396 8.873 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.975 -12.760 8.138 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.228 -12.463 5.560 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.861 -9.054 7.358 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.082 -10.548 3.914 1.00 0.00 H new ATOM 385 N ILE A 24 -4.240 -10.657 8.432 1.00 0.00 N ATOM 386 CA ILE A 24 -5.286 -9.650 8.474 1.00 0.00 C ATOM 387 C ILE A 24 -4.692 -8.258 8.645 1.00 0.00 C ATOM 388 O ILE A 24 -3.557 -8.086 9.084 1.00 0.00 O ATOM 389 CB ILE A 24 -6.323 -9.983 9.619 1.00 0.00 C ATOM 390 CG1 ILE A 24 -5.573 -10.091 10.965 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.181 -11.223 9.300 1.00 0.00 C ATOM 392 CD1 ILE A 24 -4.927 -11.468 11.255 1.00 0.00 C ATOM 0 H ILE A 24 -3.662 -10.700 9.271 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.820 -9.662 7.524 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.042 -9.167 9.693 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.793 -9.330 10.989 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.270 -9.859 11.770 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.876 -11.406 10.120 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.742 -11.051 8.381 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.534 -12.091 9.173 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.426 -11.438 12.223 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.700 -12.237 11.270 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.200 -11.700 10.477 1.00 0.00 H new ATOM 404 N ALA A 25 -5.522 -7.246 8.398 1.00 0.00 N ATOM 405 CA ALA A 25 -4.983 -5.894 8.165 1.00 0.00 C ATOM 406 C ALA A 25 -4.758 -5.187 9.490 1.00 0.00 C ATOM 407 O ALA A 25 -3.723 -4.539 9.691 1.00 0.00 O ATOM 408 CB ALA A 25 -5.986 -5.138 7.288 1.00 0.00 C ATOM 0 H ALA A 25 -6.538 -7.323 8.353 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.019 -5.940 7.659 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.615 -4.131 7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.111 -5.664 6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.946 -5.080 7.801 1.00 0.00 H new ATOM 414 N LYS A 26 -5.553 -5.574 10.486 1.00 0.00 N ATOM 415 CA LYS A 26 -5.344 -5.131 11.856 1.00 0.00 C ATOM 416 C LYS A 26 -3.972 -5.556 12.360 1.00 0.00 C ATOM 417 O LYS A 26 -3.469 -5.040 13.357 1.00 0.00 O ATOM 418 CB LYS A 26 -6.415 -5.687 12.800 1.00 0.00 C ATOM 419 CG LYS A 26 -7.619 -4.762 12.979 1.00 0.00 C ATOM 420 CD LYS A 26 -8.562 -4.774 11.791 1.00 0.00 C ATOM 421 CE LYS A 26 -9.749 -5.634 11.953 1.00 0.00 C ATOM 422 NZ LYS A 26 -10.306 -6.056 10.662 1.00 0.00 N ATOM 0 H LYS A 26 -6.351 -6.197 10.365 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.411 -4.043 11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.760 -6.648 12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.965 -5.875 13.775 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.167 -5.058 13.873 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.266 -3.744 13.144 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.893 -3.754 11.598 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.010 -5.102 10.910 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.481 -6.515 12.537 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.511 -5.097 12.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.138 -6.658 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.586 -5.218 10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.589 -6.591 10.133 1.00 0.00 H new ATOM 436 N ASN A 27 -3.431 -6.600 11.738 1.00 0.00 N ATOM 437 CA ASN A 27 -2.156 -7.159 12.149 1.00 0.00 C ATOM 438 C ASN A 27 -1.019 -6.664 11.259 1.00 0.00 C ATOM 439 O ASN A 27 0.153 -6.960 11.528 1.00 0.00 O ATOM 440 CB ASN A 27 -2.221 -8.682 12.279 1.00 0.00 C ATOM 441 CG ASN A 27 -2.506 -9.149 13.694 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.290 -10.089 13.902 1.00 0.00 O ATOM 443 ND2 ASN A 27 -1.762 -8.604 14.656 1.00 0.00 N ATOM 0 H ASN A 27 -3.862 -7.075 10.944 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.930 -6.792 13.150 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.996 -9.064 11.614 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.275 -9.109 11.946 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.823 -8.958 15.611 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.131 -7.833 14.438 1.00 0.00 H new ATOM 450 N CYS A 28 -1.374 -6.177 10.079 1.00 0.00 N ATOM 451 CA CYS A 28 -0.432 -6.107 8.957 1.00 0.00 C ATOM 452 C CYS A 28 0.357 -4.807 9.017 1.00 0.00 C ATOM 453 O CYS A 28 -0.175 -3.728 8.749 1.00 0.00 O ATOM 454 CB CYS A 28 -1.197 -6.258 7.640 1.00 0.00 C ATOM 455 SG CYS A 28 -0.163 -6.514 6.189 1.00 0.00 S ATOM 0 H CYS A 28 -2.307 -5.823 9.867 1.00 0.00 H new ATOM 0 HA CYS A 28 0.287 -6.923 9.022 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.885 -7.098 7.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.803 -5.365 7.484 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.379 -7.701 5.706 1.00 0.00 H new ATOM 585 N CYS A 36 6.222 9.353 -1.229 1.00 0.00 N ATOM 586 CA CYS A 36 7.085 9.260 -2.404 1.00 0.00 C ATOM 587 C CYS A 36 7.690 7.860 -2.498 1.00 0.00 C ATOM 588 O CYS A 36 8.654 7.550 -1.788 1.00 0.00 O ATOM 589 CB CYS A 36 8.166 10.336 -2.377 1.00 0.00 C ATOM 590 SG CYS A 36 9.039 10.561 -3.947 1.00 0.00 S ATOM 0 HA CYS A 36 6.482 9.433 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.711 11.284 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.893 10.084 -1.604 1.00 0.00 H new ATOM 0 HG CYS A 36 9.844 11.578 -3.854 1.00 0.00 H new ATOM 595 N TRP A 37 7.433 7.219 -3.645 1.00 0.00 N ATOM 596 CA TRP A 37 7.930 5.872 -3.871 1.00 0.00 C ATOM 597 C TRP A 37 9.301 5.880 -4.534 1.00 0.00 C ATOM 598 O TRP A 37 9.806 4.831 -4.948 1.00 0.00 O ATOM 599 CB TRP A 37 6.914 5.037 -4.661 1.00 0.00 C ATOM 600 CG TRP A 37 5.514 5.127 -4.168 1.00 0.00 C ATOM 601 CD1 TRP A 37 4.521 5.952 -4.623 1.00 0.00 C ATOM 602 CD2 TRP A 37 4.933 4.359 -3.101 1.00 0.00 C ATOM 603 NE1 TRP A 37 3.364 5.745 -3.909 1.00 0.00 N ATOM 604 CE2 TRP A 37 3.590 4.777 -2.972 1.00 0.00 C ATOM 605 CE3 TRP A 37 5.434 3.387 -2.242 1.00 0.00 C ATOM 606 CZ2 TRP A 37 2.733 4.231 -2.026 1.00 0.00 C ATOM 607 CZ3 TRP A 37 4.582 2.841 -1.305 1.00 0.00 C ATOM 608 CH2 TRP A 37 3.255 3.250 -1.198 1.00 0.00 C ATOM 0 H TRP A 37 6.891 7.611 -4.415 1.00 0.00 H new ATOM 0 HA TRP A 37 8.057 5.397 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.938 5.353 -5.704 1.00 0.00 H new ATOM 0 HB3 TRP A 37 7.226 3.993 -4.637 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.631 6.664 -5.428 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.481 6.234 -4.055 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.464 3.068 -2.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.707 4.556 -1.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.953 2.077 -0.638 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.619 2.793 -0.454 1.00 0.00 H new ATOM 619 N LYS A 38 10.024 6.977 -4.308 1.00 0.00 N ATOM 620 CA LYS A 38 11.397 7.092 -4.790 1.00 0.00 C ATOM 621 C LYS A 38 12.354 7.238 -3.613 1.00 0.00 C ATOM 622 O LYS A 38 13.133 6.339 -3.307 1.00 0.00 O ATOM 623 CB LYS A 38 11.558 8.309 -5.709 1.00 0.00 C ATOM 624 CG LYS A 38 12.938 8.423 -6.350 1.00 0.00 C ATOM 625 CD LYS A 38 13.029 7.734 -7.700 1.00 0.00 C ATOM 626 CE LYS A 38 12.702 6.296 -7.681 1.00 0.00 C ATOM 627 NZ LYS A 38 11.268 6.053 -7.891 1.00 0.00 N ATOM 0 H LYS A 38 9.684 7.792 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 38 11.629 6.187 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.806 8.259 -6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.359 9.214 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.190 9.477 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.680 7.992 -5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.357 8.237 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.040 7.858 -8.089 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.273 5.784 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.006 5.868 -6.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.884 5.524 -7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.771 6.962 -7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.133 5.501 -8.762 1.00 0.00 H new ATOM 641 N CYS A 39 12.107 8.282 -2.814 1.00 0.00 N ATOM 642 CA CYS A 39 13.010 8.601 -1.713 1.00 0.00 C ATOM 643 C CYS A 39 12.485 8.021 -0.405 1.00 0.00 C ATOM 644 O CYS A 39 13.252 7.763 0.525 1.00 0.00 O ATOM 645 CB CYS A 39 13.258 10.102 -1.617 1.00 0.00 C ATOM 646 SG CYS A 39 11.769 11.113 -1.461 1.00 0.00 S ATOM 0 H CYS A 39 11.306 8.906 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 39 13.975 8.136 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.901 10.295 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.805 10.422 -2.504 1.00 0.00 H new ATOM 0 HG CYS A 39 11.706 11.949 -2.455 1.00 0.00 H new ATOM 651 N GLY A 40 11.166 8.150 -0.228 1.00 0.00 N ATOM 652 CA GLY A 40 10.523 7.670 0.989 1.00 0.00 C ATOM 653 C GLY A 40 10.049 8.842 1.842 1.00 0.00 C ATOM 654 O GLY A 40 9.754 8.681 3.027 1.00 0.00 O ATOM 0 H GLY A 40 10.534 8.578 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.676 7.033 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.222 7.057 1.559 1.00 0.00 H new ATOM 658 N LYS A 41 9.743 9.948 1.169 1.00 0.00 N ATOM 659 CA LYS A 41 9.085 11.076 1.809 1.00 0.00 C ATOM 660 C LYS A 41 7.567 10.947 1.683 1.00 0.00 C ATOM 661 O LYS A 41 7.063 9.902 1.263 1.00 0.00 O ATOM 662 CB LYS A 41 9.519 12.412 1.203 1.00 0.00 C ATOM 663 CG LYS A 41 9.609 13.553 2.217 1.00 0.00 C ATOM 664 CD LYS A 41 8.959 14.835 1.731 1.00 0.00 C ATOM 665 CE LYS A 41 8.815 15.883 2.759 1.00 0.00 C ATOM 666 NZ LYS A 41 9.792 16.966 2.583 1.00 0.00 N ATOM 0 H LYS A 41 9.942 10.084 0.178 1.00 0.00 H new ATOM 0 HA LYS A 41 9.379 11.061 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.491 12.285 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.814 12.690 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.134 13.242 3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.657 13.748 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.548 15.234 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.972 14.598 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.807 16.295 2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.939 15.440 3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.656 17.681 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.755 16.579 2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.658 17.406 1.650 1.00 0.00 H new ATOM 680 N GLU A 42 6.863 11.885 2.312 1.00 0.00 N ATOM 681 CA GLU A 42 5.432 11.734 2.546 1.00 0.00 C ATOM 682 C GLU A 42 4.636 12.644 1.616 1.00 0.00 C ATOM 683 O GLU A 42 3.414 12.507 1.501 1.00 0.00 O ATOM 684 CB GLU A 42 5.169 12.077 4.018 1.00 0.00 C ATOM 685 CG GLU A 42 3.920 12.506 4.536 1.00 0.00 C ATOM 686 CD GLU A 42 3.610 12.150 5.960 1.00 0.00 C ATOM 687 OE1 GLU A 42 4.274 12.516 6.915 1.00 0.00 O ATOM 688 OE2 GLU A 42 2.512 11.562 6.070 1.00 0.00 O ATOM 0 H GLU A 42 7.260 12.755 2.667 1.00 0.00 H new ATOM 0 HA GLU A 42 5.113 10.713 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.442 11.189 4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.886 12.855 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.869 13.591 4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.133 12.093 3.905 1.00 0.00 H new ATOM 695 N GLY A 43 5.280 13.720 1.172 1.00 0.00 N ATOM 696 CA GLY A 43 4.565 14.863 0.612 1.00 0.00 C ATOM 697 C GLY A 43 4.602 14.816 -0.914 1.00 0.00 C ATOM 698 O GLY A 43 3.576 15.020 -1.570 1.00 0.00 O ATOM 0 H GLY A 43 6.295 13.824 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.531 14.859 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.015 15.791 0.965 1.00 0.00 H new ATOM 702 N HIS A 44 5.816 14.837 -1.460 1.00 0.00 N ATOM 703 CA HIS A 44 6.019 15.198 -2.860 1.00 0.00 C ATOM 704 C HIS A 44 5.839 13.977 -3.755 1.00 0.00 C ATOM 705 O HIS A 44 5.790 12.843 -3.274 1.00 0.00 O ATOM 706 CB HIS A 44 7.401 15.837 -3.142 1.00 0.00 C ATOM 707 CG HIS A 44 8.542 14.910 -2.855 1.00 0.00 C ATOM 708 ND1 HIS A 44 9.405 15.051 -1.798 1.00 0.00 N ATOM 709 CD2 HIS A 44 9.037 13.893 -3.607 1.00 0.00 C ATOM 710 CE1 HIS A 44 10.337 14.113 -1.871 1.00 0.00 C ATOM 711 NE2 HIS A 44 10.084 13.346 -2.911 1.00 0.00 N ATOM 0 H HIS A 44 6.672 14.609 -0.955 1.00 0.00 H new ATOM 0 HA HIS A 44 5.265 15.952 -3.085 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.446 16.148 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.510 16.737 -2.537 1.00 0.00 H new ATOM 0 HD1 HIS A 44 9.339 15.764 -1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.674 13.575 -4.573 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.167 13.996 -1.190 1.00 0.00 H new ATOM 719 N GLN A 45 6.004 14.198 -5.057 1.00 0.00 N ATOM 720 CA GLN A 45 6.114 13.103 -6.012 1.00 0.00 C ATOM 721 C GLN A 45 7.456 13.154 -6.729 1.00 0.00 C ATOM 722 O GLN A 45 8.200 14.129 -6.625 1.00 0.00 O ATOM 723 CB GLN A 45 4.954 13.075 -7.011 1.00 0.00 C ATOM 724 CG GLN A 45 3.969 11.948 -6.770 1.00 0.00 C ATOM 725 CD GLN A 45 4.625 10.590 -6.709 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.216 10.109 -7.672 1.00 0.00 O ATOM 727 NE2 GLN A 45 4.460 9.933 -5.563 1.00 0.00 N ATOM 0 H GLN A 45 6.064 15.127 -5.473 1.00 0.00 H new ATOM 0 HA GLN A 45 6.055 12.174 -5.445 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.423 14.026 -6.964 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.357 12.984 -8.020 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.439 12.131 -5.835 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.223 11.949 -7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.962 10.374 -4.790 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.832 8.989 -5.458 1.00 0.00 H new ATOM 736 N MET A 46 7.629 12.219 -7.675 1.00 0.00 N ATOM 737 CA MET A 46 8.933 12.059 -8.317 1.00 0.00 C ATOM 738 C MET A 46 9.346 13.325 -9.047 1.00 0.00 C ATOM 739 O MET A 46 10.530 13.634 -9.178 1.00 0.00 O ATOM 740 CB MET A 46 8.962 10.825 -9.212 1.00 0.00 C ATOM 741 CG MET A 46 7.705 10.646 -9.997 1.00 0.00 C ATOM 742 SD MET A 46 7.747 11.697 -11.489 1.00 0.00 S ATOM 743 CE MET A 46 6.081 12.383 -11.433 1.00 0.00 C ATOM 0 H MET A 46 6.903 11.581 -8.002 1.00 0.00 H new ATOM 0 HA MET A 46 9.677 11.893 -7.538 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.805 10.900 -9.899 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.129 9.941 -8.597 1.00 0.00 H new ATOM 0 HG2 MET A 46 7.590 9.600 -10.282 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.843 10.906 -9.383 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.958 13.107 -12.238 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.353 11.581 -11.553 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.923 12.877 -10.474 1.00 0.00 H new ATOM 753 N LYS A 47 8.348 14.085 -9.495 1.00 0.00 N ATOM 754 CA LYS A 47 8.601 15.220 -10.376 1.00 0.00 C ATOM 755 C LYS A 47 9.471 16.255 -9.675 1.00 0.00 C ATOM 756 O LYS A 47 10.089 17.108 -10.310 1.00 0.00 O ATOM 757 CB LYS A 47 7.300 15.884 -10.831 1.00 0.00 C ATOM 758 CG LYS A 47 7.496 16.968 -11.891 1.00 0.00 C ATOM 759 CD LYS A 47 8.199 16.464 -13.137 1.00 0.00 C ATOM 760 CE LYS A 47 7.375 15.602 -14.006 1.00 0.00 C ATOM 761 NZ LYS A 47 6.039 16.168 -14.237 1.00 0.00 N ATOM 0 H LYS A 47 7.366 13.936 -9.264 1.00 0.00 H new ATOM 0 HA LYS A 47 9.119 14.836 -11.254 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.632 15.119 -11.227 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.805 16.322 -9.964 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.524 17.375 -12.169 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.073 17.787 -11.462 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.539 17.322 -13.717 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.088 15.909 -12.836 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.880 15.463 -14.962 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.277 14.616 -13.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.602 15.703 -15.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.447 16.014 -13.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.121 17.188 -14.420 1.00 0.00 H new ATOM 775 N ASP A 48 9.434 16.227 -8.346 1.00 0.00 N ATOM 776 CA ASP A 48 10.082 17.252 -7.543 1.00 0.00 C ATOM 777 C ASP A 48 11.016 16.607 -6.517 1.00 0.00 C ATOM 778 O ASP A 48 11.144 17.094 -5.393 1.00 0.00 O ATOM 779 CB ASP A 48 9.107 18.254 -6.946 1.00 0.00 C ATOM 780 CG ASP A 48 7.661 17.812 -6.901 1.00 0.00 C ATOM 781 OD1 ASP A 48 7.439 16.683 -6.410 1.00 0.00 O ATOM 782 OD2 ASP A 48 6.755 18.550 -7.319 1.00 0.00 O ATOM 0 H ASP A 48 8.961 15.504 -7.804 1.00 0.00 H new ATOM 0 HA ASP A 48 10.700 17.858 -8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.429 18.487 -5.931 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.168 19.179 -7.519 1.00 0.00 H new ATOM 787 N CYS A 49 11.435 15.384 -6.825 1.00 0.00 N ATOM 788 CA CYS A 49 12.157 14.560 -5.866 1.00 0.00 C ATOM 789 C CYS A 49 13.543 15.139 -5.603 1.00 0.00 C ATOM 790 O CYS A 49 14.388 15.196 -6.495 1.00 0.00 O ATOM 791 CB CYS A 49 12.233 13.108 -6.337 1.00 0.00 C ATOM 792 SG CYS A 49 12.733 11.934 -5.056 1.00 0.00 S ATOM 0 H CYS A 49 11.286 14.942 -7.732 1.00 0.00 H new ATOM 0 HA CYS A 49 11.608 14.565 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.258 12.812 -6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.937 13.044 -7.167 1.00 0.00 H new ATOM 0 HG CYS A 49 13.826 11.332 -5.422 1.00 0.00 H new