USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 157:sc= 0.777 USER MOD Set 1.2: A 39 CYS SG : rot -49:sc= -0.617 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -6.97! C(o=-6.7!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 44:sc= 0.0651 USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= 1.13 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0366 K(o=2.2,f=1.6) USER MOD Set 2.3: A 18 CYS SG : rot -51:sc= 0.558 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.357 K(o=2.2,f=-3.7) USER MOD Set 2.5: A 28 CYS SG : rot 102:sc= 0.18 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= -0.153 X(o=-0.15,f=-0.47) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.268 X(o=-0.27,f=-2.9e-05) USER MOD Single : A 46 MET CE :methyl 157:sc= -0.0942 (180deg=-0.659) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.231 -1.309 11.510 1.00 0.00 N ATOM 264 CA CYS A 15 -0.732 -2.038 10.342 1.00 0.00 C ATOM 265 C CYS A 15 0.656 -1.534 9.969 1.00 0.00 C ATOM 266 O CYS A 15 0.804 -0.449 9.400 1.00 0.00 O ATOM 267 CB CYS A 15 -1.720 -1.901 9.183 1.00 0.00 C ATOM 268 SG CYS A 15 -1.412 -2.994 7.783 1.00 0.00 S ATOM 0 HA CYS A 15 -0.645 -3.098 10.579 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.725 -2.091 9.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.702 -0.870 8.830 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.389 -2.894 6.931 1.00 0.00 H new ATOM 273 N PHE A 16 1.612 -2.468 9.969 1.00 0.00 N ATOM 274 CA PHE A 16 2.985 -2.143 9.628 1.00 0.00 C ATOM 275 C PHE A 16 3.128 -1.800 8.150 1.00 0.00 C ATOM 276 O PHE A 16 4.206 -1.383 7.707 1.00 0.00 O ATOM 277 CB PHE A 16 3.994 -3.272 9.979 1.00 0.00 C ATOM 278 CG PHE A 16 4.191 -3.417 11.461 1.00 0.00 C ATOM 279 CD1 PHE A 16 4.575 -2.275 12.169 1.00 0.00 C ATOM 280 CD2 PHE A 16 3.940 -4.600 12.154 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.733 -2.309 13.545 1.00 0.00 C ATOM 282 CE2 PHE A 16 4.109 -4.662 13.541 1.00 0.00 C ATOM 283 CZ PHE A 16 4.528 -3.510 14.228 1.00 0.00 C ATOM 0 H PHE A 16 1.454 -3.448 10.201 1.00 0.00 H new ATOM 0 HA PHE A 16 3.228 -1.273 10.238 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.637 -4.216 9.568 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.953 -3.060 9.506 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.751 -1.352 11.636 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.612 -5.477 11.615 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.012 -1.416 14.084 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.920 -5.581 14.076 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.693 -3.554 15.294 1.00 0.00 H new ATOM 293 N ASN A 17 2.147 -2.210 7.358 1.00 0.00 N ATOM 294 CA ASN A 17 2.346 -2.381 5.914 1.00 0.00 C ATOM 295 C ASN A 17 1.936 -1.113 5.180 1.00 0.00 C ATOM 296 O ASN A 17 2.678 -0.575 4.364 1.00 0.00 O ATOM 297 CB ASN A 17 1.631 -3.644 5.431 1.00 0.00 C ATOM 298 CG ASN A 17 1.970 -4.018 4.004 1.00 0.00 C ATOM 299 OD1 ASN A 17 2.963 -4.723 3.751 1.00 0.00 O ATOM 300 ND2 ASN A 17 1.274 -3.391 3.051 1.00 0.00 N ATOM 0 H ASN A 17 1.206 -2.431 7.684 1.00 0.00 H new ATOM 0 HA ASN A 17 3.402 -2.531 5.689 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.892 -4.474 6.088 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.554 -3.497 5.514 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.552 -3.481 2.074 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.465 -2.822 3.301 1.00 0.00 H new ATOM 307 N CYS A 18 0.708 -0.667 5.454 1.00 0.00 N ATOM 308 CA CYS A 18 0.236 0.603 4.921 1.00 0.00 C ATOM 309 C CYS A 18 0.564 1.741 5.885 1.00 0.00 C ATOM 310 O CYS A 18 0.618 2.906 5.486 1.00 0.00 O ATOM 311 CB CYS A 18 -1.246 0.557 4.575 1.00 0.00 C ATOM 312 SG CYS A 18 -2.336 0.074 5.934 1.00 0.00 S ATOM 0 H CYS A 18 0.033 -1.163 6.036 1.00 0.00 H new ATOM 0 HA CYS A 18 0.763 0.794 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.550 1.541 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.389 -0.140 3.750 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.899 -1.027 6.470 1.00 0.00 H new ATOM 317 N GLY A 19 0.401 1.437 7.175 1.00 0.00 N ATOM 318 CA GLY A 19 0.529 2.445 8.215 1.00 0.00 C ATOM 319 C GLY A 19 -0.700 2.440 9.120 1.00 0.00 C ATOM 320 O GLY A 19 -0.595 2.675 10.326 1.00 0.00 O ATOM 0 H GLY A 19 0.181 0.502 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.424 2.254 8.807 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.650 3.429 7.763 1.00 0.00 H new ATOM 324 N LYS A 20 -1.869 2.452 8.486 1.00 0.00 N ATOM 325 CA LYS A 20 -3.122 2.687 9.191 1.00 0.00 C ATOM 326 C LYS A 20 -3.356 1.603 10.237 1.00 0.00 C ATOM 327 O LYS A 20 -2.672 0.581 10.256 1.00 0.00 O ATOM 328 CB LYS A 20 -4.314 2.725 8.232 1.00 0.00 C ATOM 329 CG LYS A 20 -4.717 4.137 7.804 1.00 0.00 C ATOM 330 CD LYS A 20 -6.042 4.582 8.393 1.00 0.00 C ATOM 331 CE LYS A 20 -6.063 5.973 8.885 1.00 0.00 C ATOM 332 NZ LYS A 20 -6.407 6.049 10.311 1.00 0.00 N ATOM 0 H LYS A 20 -1.973 2.301 7.483 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.039 3.659 9.678 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.073 2.141 7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.167 2.242 8.708 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.938 4.838 8.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.778 4.177 6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.817 4.467 7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.300 3.916 9.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.086 6.429 8.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.784 6.551 8.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.410 7.044 10.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.350 5.637 10.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.705 5.520 10.866 1.00 0.00 H new ATOM 346 N GLU A 21 -4.233 1.907 11.191 1.00 0.00 N ATOM 347 CA GLU A 21 -4.357 1.088 12.393 1.00 0.00 C ATOM 348 C GLU A 21 -5.787 0.582 12.546 1.00 0.00 C ATOM 349 O GLU A 21 -6.293 0.447 13.662 1.00 0.00 O ATOM 350 CB GLU A 21 -3.942 1.963 13.584 1.00 0.00 C ATOM 351 CG GLU A 21 -4.799 2.876 14.251 1.00 0.00 C ATOM 352 CD GLU A 21 -5.398 2.428 15.551 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.748 2.044 16.508 1.00 0.00 O ATOM 354 OE2 GLU A 21 -6.647 2.448 15.527 1.00 0.00 O ATOM 0 H GLU A 21 -4.863 2.708 11.156 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.716 0.208 12.335 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.578 1.277 14.349 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.086 2.546 13.245 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.239 3.793 14.435 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.614 3.131 13.574 1.00 0.00 H new ATOM 361 N GLY A 22 -6.304 0.018 11.456 1.00 0.00 N ATOM 362 CA GLY A 22 -7.607 -0.627 11.474 1.00 0.00 C ATOM 363 C GLY A 22 -7.456 -2.144 11.397 1.00 0.00 C ATOM 364 O GLY A 22 -8.412 -2.884 11.636 1.00 0.00 O ATOM 0 H GLY A 22 -5.836 -0.003 10.550 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.141 -0.355 12.384 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.206 -0.273 10.635 1.00 0.00 H new ATOM 368 N HIS A 23 -6.326 -2.578 10.847 1.00 0.00 N ATOM 369 CA HIS A 23 -6.164 -3.970 10.437 1.00 0.00 C ATOM 370 C HIS A 23 -4.701 -4.383 10.547 1.00 0.00 C ATOM 371 O HIS A 23 -3.856 -3.610 10.998 1.00 0.00 O ATOM 372 CB HIS A 23 -6.660 -4.245 8.994 1.00 0.00 C ATOM 373 CG HIS A 23 -5.947 -3.392 7.979 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.289 -2.093 7.698 1.00 0.00 N ATOM 375 CD2 HIS A 23 -4.729 -3.588 7.409 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.331 -1.539 6.969 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.354 -2.407 6.822 1.00 0.00 N ATOM 0 H HIS A 23 -5.511 -1.989 10.675 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.783 -4.561 11.113 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.509 -5.297 8.753 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.732 -4.056 8.937 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.144 -1.628 8.002 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.160 -4.506 7.417 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.350 -0.539 6.562 1.00 0.00 H new ATOM 385 N ILE A 24 -4.468 -5.685 10.376 1.00 0.00 N ATOM 386 CA ILE A 24 -3.124 -6.231 10.482 1.00 0.00 C ATOM 387 C ILE A 24 -2.538 -6.495 9.102 1.00 0.00 C ATOM 388 O ILE A 24 -3.250 -6.619 8.108 1.00 0.00 O ATOM 389 CB ILE A 24 -3.127 -7.531 11.374 1.00 0.00 C ATOM 390 CG1 ILE A 24 -4.048 -8.593 10.720 1.00 0.00 C ATOM 391 CG2 ILE A 24 -3.511 -7.248 12.841 1.00 0.00 C ATOM 392 CD1 ILE A 24 -4.170 -9.914 11.517 1.00 0.00 C ATOM 0 H ILE A 24 -5.191 -6.373 10.165 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.485 -5.496 10.971 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.110 -7.921 11.418 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.043 -8.165 10.595 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.670 -8.819 9.723 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.496 -8.179 13.407 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.797 -6.548 13.275 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.511 -6.816 12.879 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.832 -10.599 10.987 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.185 -10.369 11.620 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.579 -9.706 12.506 1.00 0.00 H new ATOM 404 N ALA A 25 -1.228 -6.747 9.076 1.00 0.00 N ATOM 405 CA ALA A 25 -0.498 -6.679 7.799 1.00 0.00 C ATOM 406 C ALA A 25 -0.529 -8.028 7.101 1.00 0.00 C ATOM 407 O ALA A 25 -0.599 -8.100 5.869 1.00 0.00 O ATOM 408 CB ALA A 25 0.936 -6.236 8.102 1.00 0.00 C ATOM 0 H ALA A 25 -0.663 -6.992 9.889 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.966 -5.961 7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.502 -6.176 7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.921 -5.257 8.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.407 -6.959 8.768 1.00 0.00 H new ATOM 414 N LYS A 26 -0.773 -9.075 7.887 1.00 0.00 N ATOM 415 CA LYS A 26 -1.095 -10.388 7.345 1.00 0.00 C ATOM 416 C LYS A 26 -2.454 -10.364 6.658 1.00 0.00 C ATOM 417 O LYS A 26 -2.705 -11.105 5.710 1.00 0.00 O ATOM 418 CB LYS A 26 -1.105 -11.464 8.433 1.00 0.00 C ATOM 419 CG LYS A 26 -0.919 -12.885 7.899 1.00 0.00 C ATOM 420 CD LYS A 26 0.330 -13.046 7.053 1.00 0.00 C ATOM 421 CE LYS A 26 0.123 -12.858 5.605 1.00 0.00 C ATOM 422 NZ LYS A 26 0.817 -13.880 4.811 1.00 0.00 N ATOM 0 H LYS A 26 -0.753 -9.036 8.906 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.318 -10.633 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.313 -11.249 9.150 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.049 -11.410 8.975 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.873 -13.579 8.738 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.791 -13.160 7.305 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.078 -12.331 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.740 -14.042 7.221 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.944 -12.891 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.479 -11.870 5.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.645 -13.710 3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.838 -13.833 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.460 -14.822 5.069 1.00 0.00 H new ATOM 436 N ASN A 27 -3.321 -9.473 7.134 1.00 0.00 N ATOM 437 CA ASN A 27 -4.601 -9.240 6.483 1.00 0.00 C ATOM 438 C ASN A 27 -4.444 -8.350 5.255 1.00 0.00 C ATOM 439 O ASN A 27 -5.406 -8.144 4.505 1.00 0.00 O ATOM 440 CB ASN A 27 -5.655 -8.750 7.477 1.00 0.00 C ATOM 441 CG ASN A 27 -6.952 -9.534 7.407 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.939 -10.770 7.302 1.00 0.00 O ATOM 443 ND2 ASN A 27 -8.073 -8.816 7.352 1.00 0.00 N ATOM 0 H ASN A 27 -3.158 -8.904 7.965 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.977 -10.192 6.109 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.251 -8.817 8.487 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.863 -7.697 7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.971 -9.281 7.218 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.033 -7.801 7.443 1.00 0.00 H new ATOM 450 N CYS A 28 -3.328 -7.635 5.192 1.00 0.00 N ATOM 451 CA CYS A 28 -3.230 -6.435 4.354 1.00 0.00 C ATOM 452 C CYS A 28 -2.757 -6.816 2.954 1.00 0.00 C ATOM 453 O CYS A 28 -1.552 -6.895 2.701 1.00 0.00 O ATOM 454 CB CYS A 28 -2.293 -5.425 5.016 1.00 0.00 C ATOM 455 SG CYS A 28 -2.299 -3.779 4.279 1.00 0.00 S ATOM 0 H CYS A 28 -2.477 -7.860 5.708 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.210 -5.969 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.564 -5.336 6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.277 -5.818 4.981 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.013 -2.978 5.012 1.00 0.00 H new ATOM 585 N CYS A 36 -0.460 -4.286 -16.775 1.00 0.00 N ATOM 586 CA CYS A 36 -0.244 -5.118 -17.948 1.00 0.00 C ATOM 587 C CYS A 36 -0.545 -6.582 -17.623 1.00 0.00 C ATOM 588 O CYS A 36 0.264 -7.249 -16.967 1.00 0.00 O ATOM 589 CB CYS A 36 1.171 -4.949 -18.492 1.00 0.00 C ATOM 590 SG CYS A 36 1.425 -5.622 -20.155 1.00 0.00 S ATOM 0 HA CYS A 36 -0.931 -4.794 -18.730 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.418 -3.887 -18.502 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.869 -5.432 -17.808 1.00 0.00 H new ATOM 0 HG CYS A 36 2.437 -5.028 -20.714 1.00 0.00 H new ATOM 595 N TRP A 37 -1.427 -7.159 -18.445 1.00 0.00 N ATOM 596 CA TRP A 37 -1.756 -8.569 -18.330 1.00 0.00 C ATOM 597 C TRP A 37 -0.517 -9.437 -18.547 1.00 0.00 C ATOM 598 O TRP A 37 -0.549 -10.645 -18.291 1.00 0.00 O ATOM 599 CB TRP A 37 -2.902 -8.953 -19.268 1.00 0.00 C ATOM 600 CG TRP A 37 -4.156 -8.170 -19.090 1.00 0.00 C ATOM 601 CD1 TRP A 37 -4.332 -7.036 -18.342 1.00 0.00 C ATOM 602 CD2 TRP A 37 -5.399 -8.385 -19.778 1.00 0.00 C ATOM 603 NE1 TRP A 37 -5.631 -6.596 -18.444 1.00 0.00 N ATOM 604 CE2 TRP A 37 -6.298 -7.389 -19.334 1.00 0.00 C ATOM 605 CE3 TRP A 37 -5.826 -9.326 -20.709 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -7.607 -7.317 -19.789 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -7.125 -9.250 -21.168 1.00 0.00 C ATOM 608 CH2 TRP A 37 -8.001 -8.265 -20.721 1.00 0.00 C ATOM 0 H TRP A 37 -1.920 -6.668 -19.191 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.107 -8.754 -17.315 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.563 -8.836 -20.297 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.129 -10.010 -19.125 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -3.562 -6.556 -17.756 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -6.031 -5.806 -17.938 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.158 -10.097 -21.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -8.288 -6.557 -19.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -7.471 -9.973 -21.892 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -9.009 -8.239 -21.108 1.00 0.00 H new ATOM 619 N LYS A 38 0.386 -8.910 -19.374 1.00 0.00 N ATOM 620 CA LYS A 38 1.513 -9.684 -19.872 1.00 0.00 C ATOM 621 C LYS A 38 2.656 -9.661 -18.856 1.00 0.00 C ATOM 622 O LYS A 38 3.142 -10.712 -18.439 1.00 0.00 O ATOM 623 CB LYS A 38 2.034 -9.121 -21.200 1.00 0.00 C ATOM 624 CG LYS A 38 3.168 -9.937 -21.816 1.00 0.00 C ATOM 625 CD LYS A 38 3.733 -9.317 -23.080 1.00 0.00 C ATOM 626 CE LYS A 38 5.133 -8.864 -22.971 1.00 0.00 C ATOM 627 NZ LYS A 38 6.081 -9.984 -23.016 1.00 0.00 N ATOM 0 H LYS A 38 0.355 -7.948 -19.711 1.00 0.00 H new ATOM 0 HA LYS A 38 1.164 -10.705 -20.029 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.209 -9.070 -21.910 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.380 -8.100 -21.040 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.968 -10.046 -21.084 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.804 -10.939 -22.042 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.663 -10.045 -23.888 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.111 -8.467 -23.361 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.353 -8.170 -23.782 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.265 -8.316 -22.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.052 -9.620 -22.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.889 -10.634 -22.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.975 -10.493 -23.917 1.00 0.00 H new ATOM 641 N CYS A 39 3.267 -8.483 -18.728 1.00 0.00 N ATOM 642 CA CYS A 39 4.532 -8.357 -18.019 1.00 0.00 C ATOM 643 C CYS A 39 4.297 -8.080 -16.540 1.00 0.00 C ATOM 644 O CYS A 39 5.194 -8.240 -15.713 1.00 0.00 O ATOM 645 CB CYS A 39 5.458 -7.344 -18.672 1.00 0.00 C ATOM 646 SG CYS A 39 4.847 -5.649 -18.760 1.00 0.00 S ATOM 0 H CYS A 39 2.905 -7.608 -19.106 1.00 0.00 H new ATOM 0 HA CYS A 39 5.052 -9.313 -18.087 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.402 -7.340 -18.126 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.677 -7.683 -19.685 1.00 0.00 H new ATOM 0 HG CYS A 39 3.636 -5.648 -19.232 1.00 0.00 H new ATOM 651 N GLY A 40 3.181 -7.401 -16.265 1.00 0.00 N ATOM 652 CA GLY A 40 2.832 -7.046 -14.897 1.00 0.00 C ATOM 653 C GLY A 40 3.344 -5.650 -14.559 1.00 0.00 C ATOM 654 O GLY A 40 3.410 -5.267 -13.390 1.00 0.00 O ATOM 0 H GLY A 40 2.511 -7.090 -16.969 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.750 -7.083 -14.770 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.259 -7.773 -14.206 1.00 0.00 H new ATOM 658 N LYS A 41 3.402 -4.809 -15.592 1.00 0.00 N ATOM 659 CA LYS A 41 3.776 -3.414 -15.415 1.00 0.00 C ATOM 660 C LYS A 41 2.575 -2.592 -14.963 1.00 0.00 C ATOM 661 O LYS A 41 1.459 -3.099 -14.861 1.00 0.00 O ATOM 662 CB LYS A 41 4.335 -2.808 -16.705 1.00 0.00 C ATOM 663 CG LYS A 41 5.853 -2.927 -16.839 1.00 0.00 C ATOM 664 CD LYS A 41 6.604 -2.335 -15.662 1.00 0.00 C ATOM 665 CE LYS A 41 7.061 -3.319 -14.663 1.00 0.00 C ATOM 666 NZ LYS A 41 8.352 -3.918 -15.027 1.00 0.00 N ATOM 0 H LYS A 41 3.195 -5.072 -16.555 1.00 0.00 H new ATOM 0 HA LYS A 41 4.554 -3.387 -14.652 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.865 -3.298 -17.558 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.058 -1.755 -16.750 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.121 -3.979 -16.941 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.171 -2.427 -17.754 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.470 -1.791 -16.038 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.961 -1.607 -15.167 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.148 -2.834 -13.691 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.313 -4.105 -14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.635 -4.603 -14.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.264 -4.404 -15.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.073 -3.172 -15.099 1.00 0.00 H new ATOM 680 N GLU A 42 2.848 -1.355 -14.553 1.00 0.00 N ATOM 681 CA GLU A 42 1.861 -0.559 -13.832 1.00 0.00 C ATOM 682 C GLU A 42 1.341 0.569 -14.718 1.00 0.00 C ATOM 683 O GLU A 42 1.022 1.655 -14.230 1.00 0.00 O ATOM 684 CB GLU A 42 2.546 -0.010 -12.574 1.00 0.00 C ATOM 685 CG GLU A 42 1.872 0.629 -11.502 1.00 0.00 C ATOM 686 CD GLU A 42 1.745 2.122 -11.566 1.00 0.00 C ATOM 687 OE1 GLU A 42 2.859 2.689 -11.600 1.00 0.00 O ATOM 688 OE2 GLU A 42 0.685 2.716 -11.660 1.00 0.00 O ATOM 0 H GLU A 42 3.740 -0.885 -14.707 1.00 0.00 H new ATOM 0 HA GLU A 42 1.000 -1.166 -13.551 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.084 -0.849 -12.134 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.295 0.700 -12.925 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.869 0.207 -11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.389 0.373 -10.577 1.00 0.00 H new ATOM 695 N GLY A 43 1.031 0.221 -15.965 1.00 0.00 N ATOM 696 CA GLY A 43 0.237 1.092 -16.824 1.00 0.00 C ATOM 697 C GLY A 43 0.742 1.025 -18.264 1.00 0.00 C ATOM 698 O GLY A 43 1.151 2.042 -18.829 1.00 0.00 O ATOM 0 H GLY A 43 1.317 -0.656 -16.401 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.811 0.794 -16.785 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.290 2.118 -16.461 1.00 0.00 H new ATOM 702 N HIS A 44 0.443 -0.091 -18.925 1.00 0.00 N ATOM 703 CA HIS A 44 0.468 -0.143 -20.386 1.00 0.00 C ATOM 704 C HIS A 44 -0.293 -1.368 -20.880 1.00 0.00 C ATOM 705 O HIS A 44 -0.650 -2.248 -20.093 1.00 0.00 O ATOM 706 CB HIS A 44 1.894 -0.141 -20.984 1.00 0.00 C ATOM 707 CG HIS A 44 2.690 -1.357 -20.615 1.00 0.00 C ATOM 708 ND1 HIS A 44 3.891 -1.316 -19.951 1.00 0.00 N ATOM 709 CD2 HIS A 44 2.582 -2.625 -21.099 1.00 0.00 C ATOM 710 CE1 HIS A 44 4.408 -2.534 -19.912 1.00 0.00 C ATOM 711 NE2 HIS A 44 3.585 -3.363 -20.520 1.00 0.00 N ATOM 0 H HIS A 44 0.182 -0.968 -18.475 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.016 0.771 -20.730 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.826 -0.075 -22.070 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.423 0.749 -20.643 1.00 0.00 H new ATOM 0 HD1 HIS A 44 4.317 -0.480 -19.551 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.847 -2.983 -21.805 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.350 -2.803 -19.457 1.00 0.00 H new ATOM 719 N GLN A 45 -0.328 -1.527 -22.201 1.00 0.00 N ATOM 720 CA GLN A 45 -0.732 -2.792 -22.806 1.00 0.00 C ATOM 721 C GLN A 45 0.371 -3.319 -23.716 1.00 0.00 C ATOM 722 O GLN A 45 1.443 -2.726 -23.827 1.00 0.00 O ATOM 723 CB GLN A 45 -2.064 -2.688 -23.552 1.00 0.00 C ATOM 724 CG GLN A 45 -2.945 -3.914 -23.403 1.00 0.00 C ATOM 725 CD GLN A 45 -4.386 -3.575 -23.114 1.00 0.00 C ATOM 726 OE1 GLN A 45 -5.053 -4.206 -22.299 1.00 0.00 O ATOM 727 NE2 GLN A 45 -4.886 -2.570 -23.831 1.00 0.00 N ATOM 0 H GLN A 45 -0.082 -0.798 -22.870 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.889 -3.504 -21.996 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.607 -1.815 -23.188 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.865 -2.521 -24.611 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.893 -4.505 -24.318 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.556 -4.538 -22.598 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.293 -2.074 -24.497 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.862 -2.296 -23.714 1.00 0.00 H new ATOM 736 N MET A 46 0.002 -4.297 -24.545 1.00 0.00 N ATOM 737 CA MET A 46 0.978 -4.954 -25.407 1.00 0.00 C ATOM 738 C MET A 46 1.584 -3.953 -26.384 1.00 0.00 C ATOM 739 O MET A 46 2.803 -3.869 -26.533 1.00 0.00 O ATOM 740 CB MET A 46 0.355 -6.148 -26.127 1.00 0.00 C ATOM 741 CG MET A 46 1.414 -6.981 -26.802 1.00 0.00 C ATOM 742 SD MET A 46 0.587 -8.454 -27.503 1.00 0.00 S ATOM 743 CE MET A 46 -0.338 -7.681 -28.842 1.00 0.00 C ATOM 0 H MET A 46 -0.952 -4.646 -24.636 1.00 0.00 H new ATOM 0 HA MET A 46 1.786 -5.341 -24.787 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.196 -6.761 -25.414 1.00 0.00 H new ATOM 0 HB3 MET A 46 -0.364 -5.797 -26.867 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.910 -6.409 -27.587 1.00 0.00 H new ATOM 0 HG3 MET A 46 2.183 -7.276 -26.088 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.563 -8.425 -29.606 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.268 -7.269 -28.451 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.257 -6.880 -29.281 1.00 0.00 H new ATOM 753 N LYS A 47 0.739 -3.029 -26.840 1.00 0.00 N ATOM 754 CA LYS A 47 1.177 -2.001 -27.774 1.00 0.00 C ATOM 755 C LYS A 47 2.214 -1.094 -27.120 1.00 0.00 C ATOM 756 O LYS A 47 2.934 -0.362 -27.799 1.00 0.00 O ATOM 757 CB LYS A 47 0.008 -1.146 -28.269 1.00 0.00 C ATOM 758 CG LYS A 47 -0.702 -0.368 -27.160 1.00 0.00 C ATOM 759 CD LYS A 47 -1.057 1.051 -27.561 1.00 0.00 C ATOM 760 CE LYS A 47 -2.392 1.207 -28.168 1.00 0.00 C ATOM 761 NZ LYS A 47 -2.315 1.686 -29.555 1.00 0.00 N ATOM 0 H LYS A 47 -0.245 -2.974 -26.578 1.00 0.00 H new ATOM 0 HA LYS A 47 1.617 -2.514 -28.629 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.376 -0.442 -29.015 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.716 -1.791 -28.768 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.612 -0.898 -26.878 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.063 -0.341 -26.277 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.998 1.688 -26.679 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.308 1.412 -28.266 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.915 0.251 -28.143 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.980 1.907 -27.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.275 1.782 -29.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.839 2.610 -29.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.776 1.005 -30.128 1.00 0.00 H new ATOM 775 N ASP A 48 2.091 -0.958 -25.801 1.00 0.00 N ATOM 776 CA ASP A 48 2.955 -0.065 -25.045 1.00 0.00 C ATOM 777 C ASP A 48 3.743 -0.845 -23.998 1.00 0.00 C ATOM 778 O ASP A 48 4.338 -0.261 -23.091 1.00 0.00 O ATOM 779 CB ASP A 48 2.183 1.128 -24.485 1.00 0.00 C ATOM 780 CG ASP A 48 2.461 2.423 -25.223 1.00 0.00 C ATOM 781 OD1 ASP A 48 1.789 2.748 -26.212 1.00 0.00 O ATOM 782 OD2 ASP A 48 3.398 3.123 -24.779 1.00 0.00 O ATOM 0 H ASP A 48 1.401 -1.456 -25.238 1.00 0.00 H new ATOM 0 HA ASP A 48 3.692 0.371 -25.720 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.115 0.914 -24.530 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.438 1.256 -23.433 1.00 0.00 H new ATOM 787 N CYS A 49 3.935 -2.133 -24.274 1.00 0.00 N ATOM 788 CA CYS A 49 4.846 -2.954 -23.490 1.00 0.00 C ATOM 789 C CYS A 49 6.293 -2.524 -23.741 1.00 0.00 C ATOM 790 O CYS A 49 6.704 -2.371 -24.895 1.00 0.00 O ATOM 791 CB CYS A 49 4.645 -4.438 -23.782 1.00 0.00 C ATOM 792 SG CYS A 49 5.151 -5.545 -22.445 1.00 0.00 S ATOM 0 H CYS A 49 3.470 -2.628 -25.035 1.00 0.00 H new ATOM 0 HA CYS A 49 4.624 -2.803 -22.434 1.00 0.00 H new ATOM 0 HB2 CYS A 49 3.591 -4.612 -24.001 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.204 -4.697 -24.681 1.00 0.00 H new ATOM 0 HG CYS A 49 4.727 -5.076 -21.309 1.00 0.00 H new