USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 171:sc= 0.383 USER MOD Set 1.2: A 39 CYS SG : rot -111:sc= -0.127 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.986 K(o=2.1,f=-7.7) USER MOD Set 1.4: A 49 CYS SG : rot 101:sc= 0.81 USER MOD Set 2.1: A 15 CYS SG : rot 171:sc= 1.04 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.309 X(o=0.81,f=0.87) USER MOD Set 2.3: A 18 CYS SG : rot -47:sc= 0.192 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.123 K(o=0.81,f=-4.6) USER MOD Set 2.5: A 28 CYS SG : rot 63:sc= 0.0135 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= -0.0245 K(o=-0.024,f=-0.77) USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.41) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0577 X(o=-0.058,f=-0.34) USER MOD Single : A 46 MET CE :methyl -140:sc= -0.491 (180deg=-1.91!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -9.783 -0.307 0.619 1.00 0.00 N ATOM 264 CA CYS A 15 -8.317 -0.214 0.615 1.00 0.00 C ATOM 265 C CYS A 15 -7.736 -1.236 -0.357 1.00 0.00 C ATOM 266 O CYS A 15 -7.765 -2.443 -0.086 1.00 0.00 O ATOM 267 CB CYS A 15 -7.777 -0.395 2.029 1.00 0.00 C ATOM 268 SG CYS A 15 -6.025 -0.008 2.241 1.00 0.00 S ATOM 0 HA CYS A 15 -8.012 0.775 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.356 0.235 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.944 -1.428 2.335 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.732 -0.004 3.507 1.00 0.00 H new ATOM 273 N PHE A 16 -6.845 -0.737 -1.221 1.00 0.00 N ATOM 274 CA PHE A 16 -6.190 -1.589 -2.200 1.00 0.00 C ATOM 275 C PHE A 16 -5.125 -2.463 -1.541 1.00 0.00 C ATOM 276 O PHE A 16 -4.564 -3.354 -2.191 1.00 0.00 O ATOM 277 CB PHE A 16 -5.534 -0.802 -3.366 1.00 0.00 C ATOM 278 CG PHE A 16 -6.527 -0.415 -4.424 1.00 0.00 C ATOM 279 CD1 PHE A 16 -6.811 -1.362 -5.411 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.162 0.826 -4.462 1.00 0.00 C ATOM 281 CE1 PHE A 16 -7.676 -1.067 -6.453 1.00 0.00 C ATOM 282 CE2 PHE A 16 -8.038 1.144 -5.505 1.00 0.00 C ATOM 283 CZ PHE A 16 -8.263 0.198 -6.520 1.00 0.00 C ATOM 0 H PHE A 16 -6.568 0.244 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.984 -2.207 -2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.058 0.096 -2.972 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.748 -1.410 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.350 -2.337 -5.361 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.976 1.547 -3.680 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -7.894 -1.809 -7.207 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.534 2.103 -5.530 1.00 0.00 H new ATOM 0 HZ PHE A 16 -8.895 0.452 -7.358 1.00 0.00 H new ATOM 293 N ASN A 17 -4.650 -2.023 -0.382 1.00 0.00 N ATOM 294 CA ASN A 17 -3.330 -2.434 0.112 1.00 0.00 C ATOM 295 C ASN A 17 -3.474 -3.627 1.045 1.00 0.00 C ATOM 296 O ASN A 17 -2.874 -4.679 0.833 1.00 0.00 O ATOM 297 CB ASN A 17 -2.605 -1.238 0.731 1.00 0.00 C ATOM 298 CG ASN A 17 -1.153 -1.517 1.057 1.00 0.00 C ATOM 299 OD1 ASN A 17 -0.254 -1.216 0.254 1.00 0.00 O ATOM 300 ND2 ASN A 17 -0.931 -2.286 2.128 1.00 0.00 N ATOM 0 H ASN A 17 -5.152 -1.384 0.235 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.701 -2.770 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.659 -0.394 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.123 -0.940 1.642 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.005 -2.649 2.310 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.697 -2.510 2.763 1.00 0.00 H new ATOM 307 N CYS A 18 -4.372 -3.486 2.021 1.00 0.00 N ATOM 308 CA CYS A 18 -4.780 -4.623 2.838 1.00 0.00 C ATOM 309 C CYS A 18 -5.961 -5.343 2.203 1.00 0.00 C ATOM 310 O CYS A 18 -6.250 -6.497 2.515 1.00 0.00 O ATOM 311 CB CYS A 18 -5.056 -4.214 4.279 1.00 0.00 C ATOM 312 SG CYS A 18 -6.307 -2.928 4.491 1.00 0.00 S ATOM 0 H CYS A 18 -4.825 -2.604 2.261 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.950 -5.328 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.368 -5.097 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.124 -3.868 4.726 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.077 -1.957 3.658 1.00 0.00 H new ATOM 317 N GLY A 19 -6.694 -4.611 1.369 1.00 0.00 N ATOM 318 CA GLY A 19 -7.912 -5.135 0.767 1.00 0.00 C ATOM 319 C GLY A 19 -9.139 -4.636 1.523 1.00 0.00 C ATOM 320 O GLY A 19 -10.237 -4.568 0.969 1.00 0.00 O ATOM 0 H GLY A 19 -6.465 -3.655 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.970 -4.827 -0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.890 -6.225 0.777 1.00 0.00 H new ATOM 324 N LYS A 20 -8.984 -4.507 2.838 1.00 0.00 N ATOM 325 CA LYS A 20 -10.121 -4.278 3.720 1.00 0.00 C ATOM 326 C LYS A 20 -10.705 -2.890 3.485 1.00 0.00 C ATOM 327 O LYS A 20 -10.189 -2.115 2.677 1.00 0.00 O ATOM 328 CB LYS A 20 -9.733 -4.417 5.193 1.00 0.00 C ATOM 329 CG LYS A 20 -10.020 -5.800 5.781 1.00 0.00 C ATOM 330 CD LYS A 20 -9.136 -6.137 6.967 1.00 0.00 C ATOM 331 CE LYS A 20 -7.773 -6.577 6.616 1.00 0.00 C ATOM 332 NZ LYS A 20 -7.399 -7.819 7.305 1.00 0.00 N ATOM 0 H LYS A 20 -8.083 -4.557 3.314 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.867 -5.038 3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.670 -4.200 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.271 -3.667 5.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.065 -5.848 6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.881 -6.554 5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.065 -5.260 7.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.618 -6.922 7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.707 -6.727 5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.062 -5.792 6.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.434 -8.092 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.436 -7.670 8.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.062 -8.576 7.041 1.00 0.00 H new ATOM 346 N GLU A 21 -11.896 -2.672 4.036 1.00 0.00 N ATOM 347 CA GLU A 21 -12.672 -1.478 3.726 1.00 0.00 C ATOM 348 C GLU A 21 -12.643 -0.507 4.901 1.00 0.00 C ATOM 349 O GLU A 21 -12.889 -0.892 6.045 1.00 0.00 O ATOM 350 CB GLU A 21 -14.105 -1.930 3.413 1.00 0.00 C ATOM 351 CG GLU A 21 -15.063 -2.306 4.390 1.00 0.00 C ATOM 352 CD GLU A 21 -16.504 -2.039 4.074 1.00 0.00 C ATOM 353 OE1 GLU A 21 -17.235 -2.824 3.495 1.00 0.00 O ATOM 354 OE2 GLU A 21 -16.902 -0.959 4.564 1.00 0.00 O ATOM 0 H GLU A 21 -12.343 -3.306 4.698 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.251 -0.953 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.559 -1.120 2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -14.012 -2.781 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.951 -3.373 4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -14.819 -1.790 5.319 1.00 0.00 H new ATOM 361 N GLY A 22 -12.560 0.780 4.574 1.00 0.00 N ATOM 362 CA GLY A 22 -12.766 1.832 5.562 1.00 0.00 C ATOM 363 C GLY A 22 -11.479 2.623 5.774 1.00 0.00 C ATOM 364 O GLY A 22 -11.356 3.382 6.736 1.00 0.00 O ATOM 0 H GLY A 22 -12.352 1.118 3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.561 2.500 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.091 1.394 6.506 1.00 0.00 H new ATOM 368 N HIS A 23 -10.620 2.597 4.759 1.00 0.00 N ATOM 369 CA HIS A 23 -9.488 3.517 4.697 1.00 0.00 C ATOM 370 C HIS A 23 -8.759 3.372 3.369 1.00 0.00 C ATOM 371 O HIS A 23 -8.992 2.432 2.611 1.00 0.00 O ATOM 372 CB HIS A 23 -8.481 3.336 5.860 1.00 0.00 C ATOM 373 CG HIS A 23 -7.831 1.983 5.859 1.00 0.00 C ATOM 374 ND1 HIS A 23 -8.383 0.860 6.421 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.739 1.557 5.171 1.00 0.00 C ATOM 376 CE1 HIS A 23 -7.659 -0.196 6.085 1.00 0.00 C ATOM 377 NE2 HIS A 23 -6.667 0.195 5.316 1.00 0.00 N ATOM 0 H HIS A 23 -10.685 1.952 3.971 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.909 4.518 4.791 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.711 4.104 5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.997 3.486 6.808 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.219 0.842 7.005 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.054 2.177 4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.852 -1.213 6.393 1.00 0.00 H new ATOM 385 N ILE A 24 -7.992 4.406 3.025 1.00 0.00 N ATOM 386 CA ILE A 24 -7.192 4.378 1.808 1.00 0.00 C ATOM 387 C ILE A 24 -5.773 3.913 2.114 1.00 0.00 C ATOM 388 O ILE A 24 -5.356 3.843 3.269 1.00 0.00 O ATOM 389 CB ILE A 24 -7.207 5.791 1.111 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.617 6.844 2.084 1.00 0.00 C ATOM 391 CG2 ILE A 24 -8.608 6.189 0.599 1.00 0.00 C ATOM 392 CD1 ILE A 24 -6.386 8.239 1.456 1.00 0.00 C ATOM 0 H ILE A 24 -7.910 5.265 3.569 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.628 3.662 1.112 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.582 5.742 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.289 6.950 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.668 6.472 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.558 7.171 0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.951 5.454 -0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -9.305 6.223 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.972 8.912 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.689 8.152 0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.334 8.637 1.095 1.00 0.00 H new ATOM 404 N ALA A 25 -5.043 3.558 1.062 1.00 0.00 N ATOM 405 CA ALA A 25 -3.839 2.728 1.232 1.00 0.00 C ATOM 406 C ALA A 25 -2.673 3.583 1.697 1.00 0.00 C ATOM 407 O ALA A 25 -1.906 3.174 2.579 1.00 0.00 O ATOM 408 CB ALA A 25 -3.543 2.055 -0.112 1.00 0.00 C ATOM 0 H ALA A 25 -5.251 3.821 0.099 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.998 1.965 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.654 1.431 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.391 1.436 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.373 2.818 -0.871 1.00 0.00 H new ATOM 414 N LYS A 26 -2.739 4.871 1.362 1.00 0.00 N ATOM 415 CA LYS A 26 -1.825 5.860 1.912 1.00 0.00 C ATOM 416 C LYS A 26 -1.940 5.917 3.432 1.00 0.00 C ATOM 417 O LYS A 26 -1.083 6.490 4.108 1.00 0.00 O ATOM 418 CB LYS A 26 -2.087 7.257 1.342 1.00 0.00 C ATOM 419 CG LYS A 26 -1.238 7.593 0.116 1.00 0.00 C ATOM 420 CD LYS A 26 -2.043 8.199 -1.018 1.00 0.00 C ATOM 421 CE LYS A 26 -1.280 8.438 -2.258 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.371 9.585 -2.133 1.00 0.00 N ATOM 0 H LYS A 26 -3.422 5.252 0.707 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.819 5.550 1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.141 7.339 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.896 7.998 2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.450 8.288 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.748 6.686 -0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.880 7.538 -1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.466 9.145 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.706 7.546 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.972 8.612 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.145 9.718 -3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.921 10.442 -1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.307 9.409 -1.364 1.00 0.00 H new ATOM 436 N ASN A 27 -3.136 5.591 3.918 1.00 0.00 N ATOM 437 CA ASN A 27 -3.447 5.726 5.333 1.00 0.00 C ATOM 438 C ASN A 27 -3.524 4.354 5.995 1.00 0.00 C ATOM 439 O ASN A 27 -4.360 4.116 6.867 1.00 0.00 O ATOM 440 CB ASN A 27 -4.680 6.599 5.559 1.00 0.00 C ATOM 441 CG ASN A 27 -4.352 8.072 5.711 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.318 8.546 5.218 1.00 0.00 O ATOM 443 ND2 ASN A 27 -5.246 8.812 6.367 1.00 0.00 N ATOM 0 H ASN A 27 -3.903 5.232 3.350 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.633 6.258 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.366 6.471 4.721 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.201 6.256 6.453 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.094 9.814 6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.082 8.376 6.755 1.00 0.00 H new ATOM 450 N CYS A 28 -2.741 3.422 5.464 1.00 0.00 N ATOM 451 CA CYS A 28 -2.907 2.008 5.809 1.00 0.00 C ATOM 452 C CYS A 28 -1.997 1.649 6.977 1.00 0.00 C ATOM 453 O CYS A 28 -0.787 1.486 6.811 1.00 0.00 O ATOM 454 CB CYS A 28 -2.643 1.139 4.581 1.00 0.00 C ATOM 455 SG CYS A 28 -3.090 -0.599 4.757 1.00 0.00 S ATOM 0 H CYS A 28 -1.991 3.613 4.799 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.933 1.821 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.193 1.555 3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.583 1.201 4.333 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.370 -0.699 4.960 1.00 0.00 H new ATOM 585 N CYS A 36 8.484 -8.766 0.752 1.00 0.00 N ATOM 586 CA CYS A 36 9.596 -9.649 1.067 1.00 0.00 C ATOM 587 C CYS A 36 9.960 -9.544 2.546 1.00 0.00 C ATOM 588 O CYS A 36 10.544 -8.547 2.979 1.00 0.00 O ATOM 589 CB CYS A 36 10.803 -9.360 0.175 1.00 0.00 C ATOM 590 SG CYS A 36 12.042 -10.678 0.153 1.00 0.00 S ATOM 0 HA CYS A 36 9.284 -10.674 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.455 -9.187 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 36 11.276 -8.437 0.511 1.00 0.00 H new ATOM 0 HG CYS A 36 12.922 -10.431 -0.771 1.00 0.00 H new ATOM 595 N TRP A 37 9.969 -10.710 3.200 1.00 0.00 N ATOM 596 CA TRP A 37 10.318 -10.773 4.613 1.00 0.00 C ATOM 597 C TRP A 37 11.785 -11.151 4.787 1.00 0.00 C ATOM 598 O TRP A 37 12.215 -11.531 5.878 1.00 0.00 O ATOM 599 CB TRP A 37 9.380 -11.714 5.373 1.00 0.00 C ATOM 600 CG TRP A 37 8.147 -11.074 5.905 1.00 0.00 C ATOM 601 CD1 TRP A 37 7.984 -9.773 6.298 1.00 0.00 C ATOM 602 CD2 TRP A 37 6.862 -11.698 6.063 1.00 0.00 C ATOM 603 NE1 TRP A 37 6.683 -9.548 6.682 1.00 0.00 N ATOM 604 CE2 TRP A 37 5.977 -10.711 6.551 1.00 0.00 C ATOM 605 CE3 TRP A 37 6.391 -12.986 5.833 1.00 0.00 C ATOM 606 CZ2 TRP A 37 4.639 -10.977 6.807 1.00 0.00 C ATOM 607 CZ3 TRP A 37 5.062 -13.253 6.091 1.00 0.00 C ATOM 608 CH2 TRP A 37 4.199 -12.270 6.569 1.00 0.00 C ATOM 0 H TRP A 37 9.741 -11.609 2.776 1.00 0.00 H new ATOM 0 HA TRP A 37 10.185 -9.782 5.047 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.091 -12.529 4.710 1.00 0.00 H new ATOM 0 HB3 TRP A 37 9.929 -12.158 6.204 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.766 -9.029 6.305 1.00 0.00 H new ATOM 0 HE1 TRP A 37 6.306 -8.659 7.011 1.00 0.00 H new ATOM 0 HE3 TRP A 37 7.049 -13.758 5.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 3.971 -10.212 7.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.682 -14.249 5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.166 -12.520 6.758 1.00 0.00 H new ATOM 619 N LYS A 38 12.587 -10.730 3.809 1.00 0.00 N ATOM 620 CA LYS A 38 14.029 -10.941 3.868 1.00 0.00 C ATOM 621 C LYS A 38 14.755 -9.599 3.792 1.00 0.00 C ATOM 622 O LYS A 38 15.198 -9.063 4.807 1.00 0.00 O ATOM 623 CB LYS A 38 14.510 -11.827 2.714 1.00 0.00 C ATOM 624 CG LYS A 38 16.011 -12.101 2.721 1.00 0.00 C ATOM 625 CD LYS A 38 16.353 -13.558 2.970 1.00 0.00 C ATOM 626 CE LYS A 38 16.943 -13.837 4.292 1.00 0.00 C ATOM 627 NZ LYS A 38 15.966 -13.678 5.377 1.00 0.00 N ATOM 0 H LYS A 38 12.263 -10.244 2.973 1.00 0.00 H new ATOM 0 HA LYS A 38 14.252 -11.439 4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.978 -12.778 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.243 -11.352 1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.434 -11.794 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.482 -11.488 3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.447 -14.153 2.859 1.00 0.00 H new ATOM 0 HD3 LYS A 38 17.049 -13.890 2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.337 -14.853 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.785 -13.166 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.312 -14.163 6.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.837 -12.667 5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.056 -14.091 5.088 1.00 0.00 H new ATOM 641 N CYS A 39 14.561 -8.928 2.655 1.00 0.00 N ATOM 642 CA CYS A 39 15.112 -7.596 2.458 1.00 0.00 C ATOM 643 C CYS A 39 14.162 -6.536 3.001 1.00 0.00 C ATOM 644 O CYS A 39 14.582 -5.457 3.417 1.00 0.00 O ATOM 645 CB CYS A 39 15.459 -7.347 0.992 1.00 0.00 C ATOM 646 SG CYS A 39 14.098 -7.616 -0.167 1.00 0.00 S ATOM 0 H CYS A 39 14.028 -9.287 1.863 1.00 0.00 H new ATOM 0 HA CYS A 39 16.043 -7.528 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.810 -6.321 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.288 -7.998 0.714 1.00 0.00 H new ATOM 0 HG CYS A 39 14.344 -8.669 -0.888 1.00 0.00 H new ATOM 651 N GLY A 40 12.910 -6.947 3.199 1.00 0.00 N ATOM 652 CA GLY A 40 11.890 -6.040 3.708 1.00 0.00 C ATOM 653 C GLY A 40 11.464 -5.054 2.627 1.00 0.00 C ATOM 654 O GLY A 40 10.866 -4.017 2.912 1.00 0.00 O ATOM 0 H GLY A 40 12.582 -7.895 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.026 -6.610 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.275 -5.498 4.571 1.00 0.00 H new ATOM 658 N LYS A 41 11.533 -5.524 1.380 1.00 0.00 N ATOM 659 CA LYS A 41 11.157 -4.694 0.242 1.00 0.00 C ATOM 660 C LYS A 41 10.196 -5.450 -0.668 1.00 0.00 C ATOM 661 O LYS A 41 9.769 -6.562 -0.354 1.00 0.00 O ATOM 662 CB LYS A 41 12.379 -4.255 -0.566 1.00 0.00 C ATOM 663 CG LYS A 41 12.876 -2.849 -0.222 1.00 0.00 C ATOM 664 CD LYS A 41 14.317 -2.826 0.250 1.00 0.00 C ATOM 665 CE LYS A 41 14.488 -2.829 1.715 1.00 0.00 C ATOM 666 NZ LYS A 41 14.237 -1.506 2.303 1.00 0.00 N ATOM 0 H LYS A 41 11.843 -6.465 1.137 1.00 0.00 H new ATOM 0 HA LYS A 41 10.669 -3.803 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.188 -4.967 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.134 -4.294 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.777 -2.210 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.239 -2.425 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.834 -3.692 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.804 -1.940 -0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.808 -3.557 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.501 -3.148 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.368 -1.554 3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.902 -0.815 1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.262 -1.211 2.091 1.00 0.00 H new ATOM 680 N GLU A 42 9.705 -4.747 -1.685 1.00 0.00 N ATOM 681 CA GLU A 42 8.631 -5.267 -2.522 1.00 0.00 C ATOM 682 C GLU A 42 9.153 -5.588 -3.918 1.00 0.00 C ATOM 683 O GLU A 42 10.014 -4.887 -4.450 1.00 0.00 O ATOM 684 CB GLU A 42 7.528 -4.201 -2.570 1.00 0.00 C ATOM 685 CG GLU A 42 6.138 -4.482 -2.607 1.00 0.00 C ATOM 686 CD GLU A 42 5.201 -3.327 -2.412 1.00 0.00 C ATOM 687 OE1 GLU A 42 5.224 -2.583 -1.447 1.00 0.00 O ATOM 688 OE2 GLU A 42 4.325 -3.275 -3.303 1.00 0.00 O ATOM 0 H GLU A 42 10.034 -3.818 -1.948 1.00 0.00 H new ATOM 0 HA GLU A 42 8.233 -6.195 -2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.684 -3.566 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.736 -3.591 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.912 -4.942 -3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.923 -5.225 -1.839 1.00 0.00 H new ATOM 695 N GLY A 43 8.462 -6.510 -4.583 1.00 0.00 N ATOM 696 CA GLY A 43 8.761 -6.837 -5.968 1.00 0.00 C ATOM 697 C GLY A 43 9.488 -8.175 -6.060 1.00 0.00 C ATOM 698 O GLY A 43 10.017 -8.532 -7.115 1.00 0.00 O ATOM 0 H GLY A 43 7.691 -7.043 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.837 -6.879 -6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.376 -6.052 -6.408 1.00 0.00 H new ATOM 702 N HIS A 44 9.302 -8.997 -5.031 1.00 0.00 N ATOM 703 CA HIS A 44 9.707 -10.398 -5.092 1.00 0.00 C ATOM 704 C HIS A 44 9.382 -11.099 -3.780 1.00 0.00 C ATOM 705 O HIS A 44 9.121 -10.461 -2.762 1.00 0.00 O ATOM 706 CB HIS A 44 11.212 -10.592 -5.412 1.00 0.00 C ATOM 707 CG HIS A 44 12.105 -9.989 -4.371 1.00 0.00 C ATOM 708 ND1 HIS A 44 12.572 -8.700 -4.406 1.00 0.00 N ATOM 709 CD2 HIS A 44 12.539 -10.514 -3.198 1.00 0.00 C ATOM 710 CE1 HIS A 44 13.255 -8.456 -3.298 1.00 0.00 C ATOM 711 NE2 HIS A 44 13.218 -9.526 -2.533 1.00 0.00 N ATOM 0 H HIS A 44 8.875 -8.718 -4.148 1.00 0.00 H new ATOM 0 HA HIS A 44 9.142 -10.839 -5.913 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.427 -11.657 -5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.435 -10.144 -6.380 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.418 -8.035 -5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 44 12.379 -11.524 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.759 -7.531 -3.061 1.00 0.00 H new ATOM 719 N GLN A 45 9.304 -12.426 -3.846 1.00 0.00 N ATOM 720 CA GLN A 45 8.866 -13.217 -2.705 1.00 0.00 C ATOM 721 C GLN A 45 10.060 -13.885 -2.031 1.00 0.00 C ATOM 722 O GLN A 45 11.156 -13.933 -2.590 1.00 0.00 O ATOM 723 CB GLN A 45 7.795 -14.247 -3.075 1.00 0.00 C ATOM 724 CG GLN A 45 6.390 -13.834 -2.681 1.00 0.00 C ATOM 725 CD GLN A 45 5.823 -14.664 -1.556 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.920 -15.888 -1.536 1.00 0.00 O ATOM 727 NE2 GLN A 45 5.148 -13.980 -0.634 1.00 0.00 N ATOM 0 H GLN A 45 9.538 -12.972 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 45 8.401 -12.530 -1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.825 -14.419 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.034 -15.195 -2.594 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.396 -12.785 -2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.737 -13.915 -3.550 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.094 -12.963 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.685 -14.473 0.129 1.00 0.00 H new ATOM 736 N MET A 46 9.889 -14.201 -0.750 1.00 0.00 N ATOM 737 CA MET A 46 11.015 -14.565 0.103 1.00 0.00 C ATOM 738 C MET A 46 11.544 -15.944 -0.276 1.00 0.00 C ATOM 739 O MET A 46 12.749 -16.127 -0.461 1.00 0.00 O ATOM 740 CB MET A 46 10.626 -14.488 1.578 1.00 0.00 C ATOM 741 CG MET A 46 11.758 -14.007 2.431 1.00 0.00 C ATOM 742 SD MET A 46 12.927 -15.380 2.722 1.00 0.00 S ATOM 743 CE MET A 46 11.841 -16.540 3.571 1.00 0.00 C ATOM 0 H MET A 46 8.983 -14.212 -0.281 1.00 0.00 H new ATOM 0 HA MET A 46 11.821 -13.848 -0.054 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.774 -13.818 1.694 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.306 -15.472 1.921 1.00 0.00 H new ATOM 0 HG2 MET A 46 12.269 -13.178 1.942 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.378 -13.632 3.381 1.00 0.00 H new ATOM 0 HE1 MET A 46 12.385 -17.019 4.385 1.00 0.00 H new ATOM 0 HE2 MET A 46 10.982 -16.005 3.975 1.00 0.00 H new ATOM 0 HE3 MET A 46 11.498 -17.299 2.868 1.00 0.00 H new ATOM 753 N LYS A 47 10.618 -16.830 -0.632 1.00 0.00 N ATOM 754 CA LYS A 47 10.976 -18.111 -1.225 1.00 0.00 C ATOM 755 C LYS A 47 11.714 -17.897 -2.545 1.00 0.00 C ATOM 756 O LYS A 47 12.627 -18.652 -2.884 1.00 0.00 O ATOM 757 CB LYS A 47 9.746 -18.984 -1.483 1.00 0.00 C ATOM 758 CG LYS A 47 10.054 -20.479 -1.572 1.00 0.00 C ATOM 759 CD LYS A 47 10.419 -20.928 -2.974 1.00 0.00 C ATOM 760 CE LYS A 47 9.269 -21.228 -3.847 1.00 0.00 C ATOM 761 NZ LYS A 47 9.377 -20.561 -5.151 1.00 0.00 N ATOM 0 H LYS A 47 9.615 -16.683 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 47 11.622 -18.623 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.022 -18.819 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.274 -18.664 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.875 -20.716 -0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.187 -21.044 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.021 -20.150 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.046 -21.817 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.199 -22.305 -3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.349 -20.914 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.548 -20.799 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.418 -19.531 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.241 -20.880 -5.633 1.00 0.00 H new ATOM 775 N ASP A 48 11.555 -16.686 -3.081 1.00 0.00 N ATOM 776 CA ASP A 48 12.258 -16.296 -4.293 1.00 0.00 C ATOM 777 C ASP A 48 13.596 -15.646 -3.947 1.00 0.00 C ATOM 778 O ASP A 48 14.484 -15.549 -4.796 1.00 0.00 O ATOM 779 CB ASP A 48 11.377 -15.455 -5.213 1.00 0.00 C ATOM 780 CG ASP A 48 9.947 -15.955 -5.297 1.00 0.00 C ATOM 781 OD1 ASP A 48 9.656 -17.105 -4.937 1.00 0.00 O ATOM 782 OD2 ASP A 48 9.120 -15.179 -5.823 1.00 0.00 O ATOM 0 H ASP A 48 10.947 -15.965 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 48 12.491 -17.191 -4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 48 11.374 -14.424 -4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.811 -15.447 -6.213 1.00 0.00 H new ATOM 787 N CYS A 49 13.623 -14.974 -2.798 1.00 0.00 N ATOM 788 CA CYS A 49 14.694 -14.035 -2.489 1.00 0.00 C ATOM 789 C CYS A 49 15.999 -14.785 -2.230 1.00 0.00 C ATOM 790 O CYS A 49 16.086 -15.587 -1.297 1.00 0.00 O ATOM 791 CB CYS A 49 14.324 -13.136 -1.312 1.00 0.00 C ATOM 792 SG CYS A 49 15.359 -11.657 -1.155 1.00 0.00 S ATOM 0 H CYS A 49 12.916 -15.063 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 49 14.840 -13.387 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.284 -12.829 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.394 -13.715 -0.391 1.00 0.00 H new ATOM 0 HG CYS A 49 14.728 -10.632 -1.645 1.00 0.00 H new