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 80:sc= 0.208 USER MOD Set 1.2: A 39 CYS SG : rot -45:sc= 0.487 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -4.3 K(o=-3.8,f=-7.4!) USER MOD Set 1.4: A 49 CYS SG : rot 86:sc= -0.244 USER MOD Set 2.1: A 15 CYS SG : rot 171:sc= 0.323 USER MOD Set 2.2: A 17 ASN : amide:sc= 0 K(o=0.49,f=-0.51) USER MOD Set 2.3: A 18 CYS SG : rot -115:sc= -0.276 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.151 K(o=0.49,f=-7.4) USER MOD Set 2.5: A 28 CYS SG : rot 86:sc= 0.292 USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= -0.687 (180deg=-1.78!) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= 0.121 (180deg=0.00764) USER MOD Single : A 27 ASN : amide:sc= -0.215 X(o=-0.21,f=-0.13) 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= -0.479 X(o=-0.48,f=-0.07) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 151:sc= -0.182 (180deg=-0.727) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -6.912 7.511 6.089 1.00 0.00 N ATOM 264 CA CYS A 15 -5.818 8.022 5.257 1.00 0.00 C ATOM 265 C CYS A 15 -6.373 8.536 3.934 1.00 0.00 C ATOM 266 O CYS A 15 -6.898 7.762 3.128 1.00 0.00 O ATOM 267 CB CYS A 15 -4.768 6.934 5.054 1.00 0.00 C ATOM 268 SG CYS A 15 -3.222 7.484 4.301 1.00 0.00 S ATOM 0 HA CYS A 15 -5.331 8.858 5.758 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.542 6.485 6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.197 6.149 4.431 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.345 6.526 4.361 1.00 0.00 H new ATOM 273 N PHE A 16 -5.905 9.731 3.558 1.00 0.00 N ATOM 274 CA PHE A 16 -6.382 10.368 2.336 1.00 0.00 C ATOM 275 C PHE A 16 -5.932 9.573 1.113 1.00 0.00 C ATOM 276 O PHE A 16 -6.400 9.824 -0.002 1.00 0.00 O ATOM 277 CB PHE A 16 -5.915 11.837 2.183 1.00 0.00 C ATOM 278 CG PHE A 16 -7.013 12.821 2.475 1.00 0.00 C ATOM 279 CD1 PHE A 16 -7.938 12.651 3.504 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.040 13.992 1.714 1.00 0.00 C ATOM 281 CE1 PHE A 16 -8.930 13.610 3.733 1.00 0.00 C ATOM 282 CE2 PHE A 16 -8.006 14.961 1.932 1.00 0.00 C ATOM 283 CZ PHE A 16 -8.932 14.786 2.963 1.00 0.00 C ATOM 0 H PHE A 16 -5.208 10.266 4.076 1.00 0.00 H new ATOM 0 HA PHE A 16 -7.469 10.379 2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.078 12.021 2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.549 11.995 1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -7.888 11.772 4.129 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.297 14.144 0.945 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -9.683 13.449 4.490 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.043 15.843 1.311 1.00 0.00 H new ATOM 0 HZ PHE A 16 -9.655 15.561 3.170 1.00 0.00 H new ATOM 293 N ASN A 17 -4.863 8.801 1.285 1.00 0.00 N ATOM 294 CA ASN A 17 -4.047 8.370 0.142 1.00 0.00 C ATOM 295 C ASN A 17 -4.406 6.946 -0.247 1.00 0.00 C ATOM 296 O ASN A 17 -4.605 6.632 -1.420 1.00 0.00 O ATOM 297 CB ASN A 17 -2.564 8.591 0.440 1.00 0.00 C ATOM 298 CG ASN A 17 -1.671 8.405 -0.768 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.498 9.331 -1.578 1.00 0.00 O ATOM 300 ND2 ASN A 17 -1.245 7.159 -0.997 1.00 0.00 N ATOM 0 H ASN A 17 -4.540 8.462 2.191 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.265 8.980 -0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.427 9.599 0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.252 7.899 1.223 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.756 6.938 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.408 6.429 -0.304 1.00 0.00 H new ATOM 307 N CYS A 18 -4.305 6.046 0.733 1.00 0.00 N ATOM 308 CA CYS A 18 -4.643 4.648 0.510 1.00 0.00 C ATOM 309 C CYS A 18 -6.112 4.394 0.823 1.00 0.00 C ATOM 310 O CYS A 18 -6.695 3.402 0.387 1.00 0.00 O ATOM 311 CB CYS A 18 -3.722 3.717 1.292 1.00 0.00 C ATOM 312 SG CYS A 18 -3.662 4.024 3.072 1.00 0.00 S ATOM 0 H CYS A 18 -3.994 6.262 1.680 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.488 4.426 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.043 2.689 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.713 3.805 0.889 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.466 4.409 3.406 1.00 0.00 H new ATOM 317 N GLY A 19 -6.631 5.178 1.769 1.00 0.00 N ATOM 318 CA GLY A 19 -8.031 5.065 2.154 1.00 0.00 C ATOM 319 C GLY A 19 -8.172 4.223 3.416 1.00 0.00 C ATOM 320 O GLY A 19 -9.033 4.480 4.257 1.00 0.00 O ATOM 0 H GLY A 19 -6.106 5.890 2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.449 6.057 2.324 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.602 4.613 1.343 1.00 0.00 H new ATOM 324 N LYS A 20 -7.194 3.346 3.627 1.00 0.00 N ATOM 325 CA LYS A 20 -7.080 2.620 4.886 1.00 0.00 C ATOM 326 C LYS A 20 -6.863 3.592 6.041 1.00 0.00 C ATOM 327 O LYS A 20 -6.184 4.609 5.893 1.00 0.00 O ATOM 328 CB LYS A 20 -5.934 1.608 4.857 1.00 0.00 C ATOM 329 CG LYS A 20 -6.376 0.182 4.520 1.00 0.00 C ATOM 330 CD LYS A 20 -5.995 -0.826 5.587 1.00 0.00 C ATOM 331 CE LYS A 20 -4.557 -1.148 5.647 1.00 0.00 C ATOM 332 NZ LYS A 20 -3.793 -0.130 6.381 1.00 0.00 N ATOM 0 H LYS A 20 -6.471 3.122 2.943 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.014 2.076 5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.195 1.932 4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.440 1.605 5.829 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.457 0.166 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.930 -0.116 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.308 -0.442 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.552 -1.746 5.413 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.423 -2.117 6.127 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.163 -1.236 4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.962 -0.572 6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.482 0.612 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.394 0.291 7.118 1.00 0.00 H new ATOM 346 N GLU A 21 -7.280 3.168 7.231 1.00 0.00 N ATOM 347 CA GLU A 21 -6.922 3.867 8.458 1.00 0.00 C ATOM 348 C GLU A 21 -5.503 3.501 8.882 1.00 0.00 C ATOM 349 O GLU A 21 -4.762 2.868 8.128 1.00 0.00 O ATOM 350 CB GLU A 21 -7.943 3.468 9.530 1.00 0.00 C ATOM 351 CG GLU A 21 -8.008 2.191 10.146 1.00 0.00 C ATOM 352 CD GLU A 21 -7.080 1.938 11.297 1.00 0.00 C ATOM 353 OE1 GLU A 21 -7.169 2.820 12.178 1.00 0.00 O ATOM 354 OE2 GLU A 21 -6.365 0.956 11.397 1.00 0.00 O ATOM 0 H GLU A 21 -7.866 2.344 7.370 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.942 4.947 8.309 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.826 4.188 10.340 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.925 3.640 9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.029 2.035 10.495 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.813 1.437 9.383 1.00 0.00 H new ATOM 361 N GLY A 22 -5.220 3.712 10.165 1.00 0.00 N ATOM 362 CA GLY A 22 -3.998 3.199 10.769 1.00 0.00 C ATOM 363 C GLY A 22 -2.935 4.291 10.830 1.00 0.00 C ATOM 364 O GLY A 22 -2.027 4.244 11.661 1.00 0.00 O ATOM 0 H GLY A 22 -5.820 4.234 10.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.208 2.831 11.773 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.626 2.353 10.191 1.00 0.00 H new ATOM 368 N HIS A 23 -2.946 5.154 9.818 1.00 0.00 N ATOM 369 CA HIS A 23 -1.851 6.095 9.608 1.00 0.00 C ATOM 370 C HIS A 23 -2.348 7.333 8.875 1.00 0.00 C ATOM 371 O HIS A 23 -3.507 7.413 8.469 1.00 0.00 O ATOM 372 CB HIS A 23 -0.658 5.485 8.827 1.00 0.00 C ATOM 373 CG HIS A 23 -1.039 5.044 7.446 1.00 0.00 C ATOM 374 ND1 HIS A 23 -1.439 3.772 7.124 1.00 0.00 N ATOM 375 CD2 HIS A 23 -1.158 5.774 6.308 1.00 0.00 C ATOM 376 CE1 HIS A 23 -1.822 3.744 5.857 1.00 0.00 C ATOM 377 NE2 HIS A 23 -1.675 4.946 5.344 1.00 0.00 N ATOM 0 H HIS A 23 -3.699 5.221 9.133 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.488 6.361 10.601 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.143 6.221 8.761 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.263 4.633 9.381 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.441 2.974 7.760 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.895 6.814 6.184 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.194 2.877 5.331 1.00 0.00 H new ATOM 385 N ILE A 24 -1.518 8.376 8.895 1.00 0.00 N ATOM 386 CA ILE A 24 -1.836 9.603 8.181 1.00 0.00 C ATOM 387 C ILE A 24 -1.110 9.648 6.842 1.00 0.00 C ATOM 388 O ILE A 24 -0.183 8.882 6.588 1.00 0.00 O ATOM 389 CB ILE A 24 -1.486 10.860 9.073 1.00 0.00 C ATOM 390 CG1 ILE A 24 0.003 10.793 9.480 1.00 0.00 C ATOM 391 CG2 ILE A 24 -2.436 11.017 10.277 1.00 0.00 C ATOM 392 CD1 ILE A 24 0.312 9.909 10.713 1.00 0.00 C ATOM 0 H ILE A 24 -0.629 8.392 9.395 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.906 9.625 7.975 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.641 11.764 8.484 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.578 10.420 8.633 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.353 11.805 9.682 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.149 11.896 10.855 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.459 11.135 9.920 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.372 10.131 10.909 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.383 9.929 10.916 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.229 10.291 11.579 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.000 8.884 10.513 1.00 0.00 H new ATOM 404 N ALA A 25 -1.543 10.567 5.985 1.00 0.00 N ATOM 405 CA ALA A 25 -1.185 10.484 4.559 1.00 0.00 C ATOM 406 C ALA A 25 0.184 11.097 4.325 1.00 0.00 C ATOM 407 O ALA A 25 0.959 10.624 3.490 1.00 0.00 O ATOM 408 CB ALA A 25 -2.271 11.214 3.761 1.00 0.00 C ATOM 0 H ALA A 25 -2.129 11.363 6.237 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.130 9.445 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.033 11.170 2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.235 10.737 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.318 12.255 4.079 1.00 0.00 H new ATOM 414 N LYS A 26 0.551 12.038 5.193 1.00 0.00 N ATOM 415 CA LYS A 26 1.924 12.526 5.254 1.00 0.00 C ATOM 416 C LYS A 26 2.870 11.400 5.653 1.00 0.00 C ATOM 417 O LYS A 26 4.077 11.473 5.432 1.00 0.00 O ATOM 418 CB LYS A 26 2.072 13.679 6.248 1.00 0.00 C ATOM 419 CG LYS A 26 3.425 14.389 6.178 1.00 0.00 C ATOM 420 CD LYS A 26 4.416 13.887 7.210 1.00 0.00 C ATOM 421 CE LYS A 26 5.829 14.166 6.896 1.00 0.00 C ATOM 422 NZ LYS A 26 6.602 12.936 6.681 1.00 0.00 N ATOM 0 H LYS A 26 -0.083 12.476 5.862 1.00 0.00 H new ATOM 0 HA LYS A 26 2.180 12.891 4.260 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.281 14.407 6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.926 13.296 7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.848 14.255 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.274 15.459 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.176 14.338 8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.289 12.810 7.322 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.885 14.789 6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.275 14.736 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.440 13.149 6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.903 12.550 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.011 12.236 6.189 1.00 0.00 H new ATOM 436 N ASN A 27 2.334 10.460 6.431 1.00 0.00 N ATOM 437 CA ASN A 27 3.117 9.323 6.890 1.00 0.00 C ATOM 438 C ASN A 27 2.789 8.076 6.078 1.00 0.00 C ATOM 439 O ASN A 27 3.103 6.955 6.481 1.00 0.00 O ATOM 440 CB ASN A 27 2.996 9.132 8.402 1.00 0.00 C ATOM 441 CG ASN A 27 4.074 8.236 8.980 1.00 0.00 C ATOM 442 OD1 ASN A 27 5.211 8.677 9.209 1.00 0.00 O ATOM 443 ND2 ASN A 27 3.711 6.987 9.271 1.00 0.00 N ATOM 0 H ASN A 27 1.366 10.467 6.753 1.00 0.00 H new ATOM 0 HA ASN A 27 4.173 9.528 6.712 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.042 10.106 8.889 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.019 8.707 8.631 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.380 6.348 9.701 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.764 6.670 9.064 1.00 0.00 H new ATOM 450 N CYS A 28 2.466 8.313 4.803 1.00 0.00 N ATOM 451 CA CYS A 28 2.058 7.212 3.928 1.00 0.00 C ATOM 452 C CYS A 28 3.123 6.971 2.864 1.00 0.00 C ATOM 453 O CYS A 28 3.355 7.819 2.000 1.00 0.00 O ATOM 454 CB CYS A 28 0.694 7.517 3.308 1.00 0.00 C ATOM 455 SG CYS A 28 -0.090 6.125 2.471 1.00 0.00 S ATOM 0 H CYS A 28 2.478 9.233 4.363 1.00 0.00 H new ATOM 0 HA CYS A 28 1.960 6.297 4.512 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.026 7.873 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.810 8.332 2.594 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.761 5.421 3.334 1.00 0.00 H new ATOM 585 N CYS A 36 12.077 -4.177 -6.524 1.00 0.00 N ATOM 586 CA CYS A 36 12.444 -5.526 -6.939 1.00 0.00 C ATOM 587 C CYS A 36 12.888 -6.347 -5.729 1.00 0.00 C ATOM 588 O CYS A 36 13.967 -6.110 -5.177 1.00 0.00 O ATOM 589 CB CYS A 36 13.520 -5.495 -8.020 1.00 0.00 C ATOM 590 SG CYS A 36 13.771 -7.070 -8.876 1.00 0.00 S ATOM 0 HA CYS A 36 11.567 -6.007 -7.372 1.00 0.00 H new ATOM 0 HB2 CYS A 36 13.257 -4.735 -8.755 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.463 -5.188 -7.567 1.00 0.00 H new ATOM 0 HG CYS A 36 12.848 -7.226 -9.778 1.00 0.00 H new ATOM 595 N TRP A 37 12.278 -7.529 -5.606 1.00 0.00 N ATOM 596 CA TRP A 37 12.640 -8.461 -4.552 1.00 0.00 C ATOM 597 C TRP A 37 14.032 -9.041 -4.785 1.00 0.00 C ATOM 598 O TRP A 37 14.591 -9.700 -3.902 1.00 0.00 O ATOM 599 CB TRP A 37 11.578 -9.552 -4.385 1.00 0.00 C ATOM 600 CG TRP A 37 11.202 -9.849 -2.977 1.00 0.00 C ATOM 601 CD1 TRP A 37 11.156 -8.977 -1.924 1.00 0.00 C ATOM 602 CD2 TRP A 37 10.792 -11.123 -2.454 1.00 0.00 C ATOM 603 NE1 TRP A 37 10.747 -9.626 -0.783 1.00 0.00 N ATOM 604 CE2 TRP A 37 10.520 -10.940 -1.079 1.00 0.00 C ATOM 605 CE3 TRP A 37 10.634 -12.382 -3.022 1.00 0.00 C ATOM 606 CZ2 TRP A 37 10.097 -11.980 -0.264 1.00 0.00 C ATOM 607 CZ3 TRP A 37 10.212 -13.417 -2.212 1.00 0.00 C ATOM 608 CH2 TRP A 37 9.948 -13.224 -0.858 1.00 0.00 C ATOM 0 H TRP A 37 11.535 -7.856 -6.224 1.00 0.00 H new ATOM 0 HA TRP A 37 12.677 -7.910 -3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 37 10.682 -9.253 -4.930 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.943 -10.468 -4.849 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.406 -7.928 -1.981 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.632 -9.196 0.135 1.00 0.00 H new ATOM 0 HE3 TRP A 37 10.836 -12.546 -4.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.893 -11.828 0.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.083 -14.401 -2.639 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.621 -14.061 -0.259 1.00 0.00 H new ATOM 619 N LYS A 38 14.380 -9.138 -6.070 1.00 0.00 N ATOM 620 CA LYS A 38 15.600 -9.822 -6.478 1.00 0.00 C ATOM 621 C LYS A 38 16.816 -8.943 -6.178 1.00 0.00 C ATOM 622 O LYS A 38 17.760 -9.387 -5.522 1.00 0.00 O ATOM 623 CB LYS A 38 15.588 -10.135 -7.979 1.00 0.00 C ATOM 624 CG LYS A 38 16.792 -10.946 -8.452 1.00 0.00 C ATOM 625 CD LYS A 38 16.905 -12.299 -7.777 1.00 0.00 C ATOM 626 CE LYS A 38 18.024 -12.422 -6.824 1.00 0.00 C ATOM 627 NZ LYS A 38 17.808 -13.505 -5.855 1.00 0.00 N ATOM 0 H LYS A 38 13.834 -8.752 -6.840 1.00 0.00 H new ATOM 0 HA LYS A 38 15.656 -10.756 -5.919 1.00 0.00 H new ATOM 0 HB2 LYS A 38 14.677 -10.683 -8.219 1.00 0.00 H new ATOM 0 HB3 LYS A 38 15.552 -9.198 -8.535 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.724 -11.090 -9.530 1.00 0.00 H new ATOM 0 HG3 LYS A 38 17.702 -10.376 -8.264 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.973 -12.506 -7.251 1.00 0.00 H new ATOM 0 HD3 LYS A 38 17.014 -13.065 -8.545 1.00 0.00 H new ATOM 0 HE2 LYS A 38 18.948 -12.606 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 38 18.151 -11.480 -6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.618 -13.556 -5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.940 -13.318 -5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.712 -14.409 -6.360 1.00 0.00 H new ATOM 641 N CYS A 39 16.925 -7.862 -6.952 1.00 0.00 N ATOM 642 CA CYS A 39 18.132 -7.052 -6.962 1.00 0.00 C ATOM 643 C CYS A 39 18.055 -5.952 -5.911 1.00 0.00 C ATOM 644 O CYS A 39 19.075 -5.490 -5.398 1.00 0.00 O ATOM 645 CB CYS A 39 18.433 -6.502 -8.352 1.00 0.00 C ATOM 646 SG CYS A 39 17.116 -5.511 -9.091 1.00 0.00 S ATOM 0 H CYS A 39 16.190 -7.532 -7.577 1.00 0.00 H new ATOM 0 HA CYS A 39 18.970 -7.697 -6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 39 19.336 -5.894 -8.296 1.00 0.00 H new ATOM 0 HB3 CYS A 39 18.652 -7.338 -9.016 1.00 0.00 H new ATOM 0 HG CYS A 39 15.974 -6.106 -8.914 1.00 0.00 H new ATOM 651 N GLY A 40 16.837 -5.730 -5.415 1.00 0.00 N ATOM 652 CA GLY A 40 16.612 -4.704 -4.405 1.00 0.00 C ATOM 653 C GLY A 40 16.858 -3.318 -4.990 1.00 0.00 C ATOM 654 O GLY A 40 16.980 -2.335 -4.258 1.00 0.00 O ATOM 0 H GLY A 40 16.001 -6.243 -5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.591 -4.771 -4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 40 17.274 -4.870 -3.555 1.00 0.00 H new ATOM 658 N LYS A 41 16.732 -3.225 -6.311 1.00 0.00 N ATOM 659 CA LYS A 41 16.693 -1.931 -6.982 1.00 0.00 C ATOM 660 C LYS A 41 15.250 -1.488 -7.196 1.00 0.00 C ATOM 661 O LYS A 41 14.312 -2.244 -6.936 1.00 0.00 O ATOM 662 CB LYS A 41 17.408 -1.971 -8.334 1.00 0.00 C ATOM 663 CG LYS A 41 18.201 -0.704 -8.655 1.00 0.00 C ATOM 664 CD LYS A 41 18.247 -0.389 -10.138 1.00 0.00 C ATOM 665 CE LYS A 41 16.997 0.162 -10.692 1.00 0.00 C ATOM 666 NZ LYS A 41 16.677 -0.407 -12.008 1.00 0.00 N ATOM 0 H LYS A 41 16.655 -4.028 -6.935 1.00 0.00 H new ATOM 0 HA LYS A 41 17.210 -1.219 -6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.085 -2.825 -8.350 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.670 -2.134 -9.119 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.758 0.139 -8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 41 19.219 -0.816 -8.282 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.053 0.322 -10.319 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.498 -1.300 -10.681 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.177 -0.037 -10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.086 1.245 -10.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.791 0.008 -12.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.447 -0.195 -12.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.566 -1.438 -11.923 1.00 0.00 H new ATOM 680 N GLU A 42 15.084 -0.194 -7.454 1.00 0.00 N ATOM 681 CA GLU A 42 13.762 0.418 -7.464 1.00 0.00 C ATOM 682 C GLU A 42 13.365 0.804 -8.884 1.00 0.00 C ATOM 683 O GLU A 42 13.586 1.933 -9.321 1.00 0.00 O ATOM 684 CB GLU A 42 13.816 1.646 -6.545 1.00 0.00 C ATOM 685 CG GLU A 42 12.811 2.644 -6.473 1.00 0.00 C ATOM 686 CD GLU A 42 13.205 3.973 -5.902 1.00 0.00 C ATOM 687 OE1 GLU A 42 13.738 4.121 -4.816 1.00 0.00 O ATOM 688 OE2 GLU A 42 12.910 4.921 -6.662 1.00 0.00 O ATOM 0 H GLU A 42 15.849 0.449 -7.659 1.00 0.00 H new ATOM 0 HA GLU A 42 13.008 -0.282 -7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.930 1.259 -5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.741 2.167 -6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.426 2.809 -7.479 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.987 2.251 -5.877 1.00 0.00 H new ATOM 695 N GLY A 43 12.628 -0.092 -9.538 1.00 0.00 N ATOM 696 CA GLY A 43 11.933 0.252 -10.772 1.00 0.00 C ATOM 697 C GLY A 43 11.965 -0.922 -11.748 1.00 0.00 C ATOM 698 O GLY A 43 12.078 -0.721 -12.961 1.00 0.00 O ATOM 0 H GLY A 43 12.498 -1.057 -9.234 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.900 0.522 -10.552 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.400 1.125 -11.228 1.00 0.00 H new ATOM 702 N HIS A 44 11.584 -2.095 -11.248 1.00 0.00 N ATOM 703 CA HIS A 44 11.185 -3.201 -12.114 1.00 0.00 C ATOM 704 C HIS A 44 10.762 -4.403 -11.270 1.00 0.00 C ATOM 705 O HIS A 44 11.280 -4.614 -10.171 1.00 0.00 O ATOM 706 CB HIS A 44 12.282 -3.641 -13.112 1.00 0.00 C ATOM 707 CG HIS A 44 13.511 -4.175 -12.435 1.00 0.00 C ATOM 708 ND1 HIS A 44 14.783 -3.723 -12.686 1.00 0.00 N ATOM 709 CD2 HIS A 44 13.661 -5.332 -11.735 1.00 0.00 C ATOM 710 CE1 HIS A 44 15.648 -4.478 -12.025 1.00 0.00 C ATOM 711 NE2 HIS A 44 14.991 -5.440 -11.414 1.00 0.00 N ATOM 0 H HIS A 44 11.543 -2.304 -10.250 1.00 0.00 H new ATOM 0 HA HIS A 44 10.349 -2.830 -12.707 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.877 -4.406 -13.774 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.558 -2.792 -13.737 1.00 0.00 H new ATOM 0 HD2 HIS A 44 12.880 -6.033 -11.480 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.717 -4.328 -11.993 1.00 0.00 H new ATOM 0 HE2 HIS A 44 15.401 -6.147 -10.804 1.00 0.00 H new ATOM 719 N GLN A 45 10.205 -5.388 -11.988 1.00 0.00 N ATOM 720 CA GLN A 45 9.749 -6.615 -11.331 1.00 0.00 C ATOM 721 C GLN A 45 10.781 -7.720 -11.510 1.00 0.00 C ATOM 722 O GLN A 45 11.728 -7.573 -12.292 1.00 0.00 O ATOM 723 CB GLN A 45 8.379 -7.045 -11.875 1.00 0.00 C ATOM 724 CG GLN A 45 7.438 -5.882 -12.142 1.00 0.00 C ATOM 725 CD GLN A 45 6.052 -6.108 -11.592 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.407 -5.208 -11.060 1.00 0.00 O ATOM 727 NE2 GLN A 45 5.597 -7.355 -11.698 1.00 0.00 N ATOM 0 H GLN A 45 10.063 -5.360 -12.998 1.00 0.00 H new ATOM 0 HA GLN A 45 9.637 -6.420 -10.264 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.524 -7.604 -12.799 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.911 -7.724 -11.162 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.855 -4.976 -11.702 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.373 -5.713 -13.217 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.169 -8.070 -12.148 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.677 -7.595 -11.329 1.00 0.00 H new ATOM 736 N MET A 46 10.425 -8.913 -11.040 1.00 0.00 N ATOM 737 CA MET A 46 11.219 -10.106 -11.300 1.00 0.00 C ATOM 738 C MET A 46 11.297 -10.379 -12.798 1.00 0.00 C ATOM 739 O MET A 46 12.378 -10.583 -13.350 1.00 0.00 O ATOM 740 CB MET A 46 10.672 -11.307 -10.529 1.00 0.00 C ATOM 741 CG MET A 46 11.522 -12.525 -10.715 1.00 0.00 C ATOM 742 SD MET A 46 13.003 -12.402 -9.653 1.00 0.00 S ATOM 743 CE MET A 46 13.185 -14.129 -9.172 1.00 0.00 C ATOM 0 H MET A 46 9.591 -9.077 -10.477 1.00 0.00 H new ATOM 0 HA MET A 46 12.234 -9.932 -10.943 1.00 0.00 H new ATOM 0 HB2 MET A 46 10.616 -11.062 -9.468 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.656 -11.519 -10.861 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.954 -13.420 -10.462 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.817 -12.619 -11.760 1.00 0.00 H new ATOM 0 HE1 MET A 46 14.049 -14.235 -8.516 1.00 0.00 H new ATOM 0 HE2 MET A 46 12.288 -14.457 -8.646 1.00 0.00 H new ATOM 0 HE3 MET A 46 13.328 -14.742 -10.062 1.00 0.00 H new ATOM 753 N LYS A 47 10.187 -10.093 -13.480 1.00 0.00 N ATOM 754 CA LYS A 47 10.109 -10.321 -14.917 1.00 0.00 C ATOM 755 C LYS A 47 10.822 -9.209 -15.675 1.00 0.00 C ATOM 756 O LYS A 47 11.404 -9.434 -16.736 1.00 0.00 O ATOM 757 CB LYS A 47 8.659 -10.406 -15.401 1.00 0.00 C ATOM 758 CG LYS A 47 8.433 -11.448 -16.497 1.00 0.00 C ATOM 759 CD LYS A 47 6.981 -11.867 -16.630 1.00 0.00 C ATOM 760 CE LYS A 47 6.258 -11.239 -17.752 1.00 0.00 C ATOM 761 NZ LYS A 47 6.887 -11.531 -19.047 1.00 0.00 N ATOM 0 H LYS A 47 9.340 -9.707 -13.063 1.00 0.00 H new ATOM 0 HA LYS A 47 10.597 -11.275 -15.115 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.016 -10.640 -14.553 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.352 -9.429 -15.773 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.777 -11.045 -17.449 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.041 -12.328 -16.285 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.939 -12.950 -16.749 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.462 -11.628 -15.702 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.227 -11.593 -17.762 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.223 -10.160 -17.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.163 -11.526 -19.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.605 -10.808 -19.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.339 -12.467 -19.010 1.00 0.00 H new ATOM 775 N ASP A 48 10.898 -8.042 -15.040 1.00 0.00 N ATOM 776 CA ASP A 48 11.702 -6.945 -15.561 1.00 0.00 C ATOM 777 C ASP A 48 13.006 -6.823 -14.778 1.00 0.00 C ATOM 778 O ASP A 48 13.702 -5.810 -14.863 1.00 0.00 O ATOM 779 CB ASP A 48 10.899 -5.649 -15.644 1.00 0.00 C ATOM 780 CG ASP A 48 10.012 -5.571 -16.872 1.00 0.00 C ATOM 781 OD1 ASP A 48 9.727 -6.592 -17.515 1.00 0.00 O ATOM 782 OD2 ASP A 48 9.627 -4.429 -17.205 1.00 0.00 O ATOM 0 H ASP A 48 10.413 -7.834 -14.167 1.00 0.00 H new ATOM 0 HA ASP A 48 11.984 -7.166 -16.590 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.281 -5.555 -14.751 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.586 -4.803 -15.646 1.00 0.00 H new ATOM 787 N CYS A 49 13.436 -7.949 -14.214 1.00 0.00 N ATOM 788 CA CYS A 49 14.757 -8.042 -13.607 1.00 0.00 C ATOM 789 C CYS A 49 15.816 -8.262 -14.686 1.00 0.00 C ATOM 790 O CYS A 49 15.622 -9.074 -15.595 1.00 0.00 O ATOM 791 CB CYS A 49 14.799 -9.140 -12.548 1.00 0.00 C ATOM 792 SG CYS A 49 16.047 -8.899 -11.261 1.00 0.00 S ATOM 0 H CYS A 49 12.888 -8.808 -14.166 1.00 0.00 H new ATOM 0 HA CYS A 49 14.976 -7.101 -13.102 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.819 -9.209 -12.076 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.984 -10.095 -13.041 1.00 0.00 H new ATOM 0 HG CYS A 49 15.558 -8.150 -10.318 1.00 0.00 H new