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 178:sc= 0.88 USER MOD Set 1.2: A 39 CYS SG : rot -127:sc= 0.0931 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.174 K(o=1.9,f=-6.8) USER MOD Set 1.4: A 49 CYS SG : rot 118:sc= 0.772 USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 1.08 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0084 X(o=0.9,f=0.77) USER MOD Set 2.3: A 18 CYS SG : rot -47:sc= -0.0308 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.254 K(o=0.9,f=-5.2) USER MOD Set 2.5: A 28 CYS SG : rot 97:sc= 0.117 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0806) USER MOD Single : A 27 ASN : amide:sc= -3.13 K(o=-3.1,f=-7.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.139) USER MOD Single : A 45 GLN : amide:sc= -0.479 X(o=-0.48,f=-0.44) USER MOD Single : A 46 MET CE :methyl 153:sc= -0.264 (180deg=-1.23) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.832 6.353 7.791 1.00 0.00 N ATOM 264 CA CYS A 15 -2.367 5.889 6.508 1.00 0.00 C ATOM 265 C CYS A 15 -3.477 4.873 6.754 1.00 0.00 C ATOM 266 O CYS A 15 -3.224 3.770 7.246 1.00 0.00 O ATOM 267 CB CYS A 15 -1.246 5.323 5.645 1.00 0.00 C ATOM 268 SG CYS A 15 -1.690 4.958 3.932 1.00 0.00 S ATOM 0 HA CYS A 15 -2.800 6.727 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.419 6.033 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.880 4.407 6.110 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.620 4.645 3.264 1.00 0.00 H new ATOM 273 N PHE A 16 -4.605 5.101 6.075 1.00 0.00 N ATOM 274 CA PHE A 16 -5.755 4.222 6.209 1.00 0.00 C ATOM 275 C PHE A 16 -5.514 2.893 5.500 1.00 0.00 C ATOM 276 O PHE A 16 -6.314 1.959 5.636 1.00 0.00 O ATOM 277 CB PHE A 16 -7.074 4.841 5.676 1.00 0.00 C ATOM 278 CG PHE A 16 -7.617 5.902 6.590 1.00 0.00 C ATOM 279 CD1 PHE A 16 -8.412 5.480 7.659 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.374 7.263 6.413 1.00 0.00 C ATOM 281 CE1 PHE A 16 -8.994 6.396 8.519 1.00 0.00 C ATOM 282 CE2 PHE A 16 -7.951 8.206 7.271 1.00 0.00 C ATOM 283 CZ PHE A 16 -8.771 7.761 8.321 1.00 0.00 C ATOM 0 H PHE A 16 -4.740 5.882 5.433 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.873 4.064 7.281 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -6.899 5.270 4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.818 4.054 5.554 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.575 4.424 7.817 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.735 7.593 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -9.615 6.058 9.336 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.768 9.261 7.128 1.00 0.00 H new ATOM 0 HZ PHE A 16 -9.233 8.480 8.981 1.00 0.00 H new ATOM 293 N ASN A 17 -4.573 2.895 4.565 1.00 0.00 N ATOM 294 CA ASN A 17 -4.541 1.874 3.511 1.00 0.00 C ATOM 295 C ASN A 17 -3.585 0.756 3.899 1.00 0.00 C ATOM 296 O ASN A 17 -3.944 -0.419 3.910 1.00 0.00 O ATOM 297 CB ASN A 17 -4.234 2.522 2.159 1.00 0.00 C ATOM 298 CG ASN A 17 -4.410 1.581 0.986 1.00 0.00 C ATOM 299 OD1 ASN A 17 -5.520 1.442 0.446 1.00 0.00 O ATOM 300 ND2 ASN A 17 -3.365 0.803 0.692 1.00 0.00 N ATOM 0 H ASN A 17 -3.824 3.585 4.509 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.520 1.408 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.885 3.386 2.023 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.209 2.893 2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.461 0.060 -0.000 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.471 0.952 1.160 1.00 0.00 H new ATOM 307 N CYS A 18 -2.361 1.147 4.254 1.00 0.00 N ATOM 308 CA CYS A 18 -1.396 0.201 4.797 1.00 0.00 C ATOM 309 C CYS A 18 -1.496 0.146 6.316 1.00 0.00 C ATOM 310 O CYS A 18 -1.037 -0.805 6.949 1.00 0.00 O ATOM 311 CB CYS A 18 0.020 0.504 4.323 1.00 0.00 C ATOM 312 SG CYS A 18 0.615 2.169 4.691 1.00 0.00 S ATOM 0 H CYS A 18 -2.020 2.105 4.175 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.641 -0.790 4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.700 -0.216 4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.066 0.349 3.245 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.299 3.037 4.371 1.00 0.00 H new ATOM 317 N GLY A 19 -1.873 1.283 6.899 1.00 0.00 N ATOM 318 CA GLY A 19 -1.968 1.399 8.346 1.00 0.00 C ATOM 319 C GLY A 19 -0.832 2.260 8.889 1.00 0.00 C ATOM 320 O GLY A 19 -0.956 2.875 9.948 1.00 0.00 O ATOM 0 H GLY A 19 -2.116 2.133 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.927 1.838 8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.930 0.408 8.799 1.00 0.00 H new ATOM 324 N LYS A 20 0.333 2.127 8.261 1.00 0.00 N ATOM 325 CA LYS A 20 1.557 2.711 8.796 1.00 0.00 C ATOM 326 C LYS A 20 1.432 4.229 8.867 1.00 0.00 C ATOM 327 O LYS A 20 0.438 4.805 8.426 1.00 0.00 O ATOM 328 CB LYS A 20 2.778 2.345 7.951 1.00 0.00 C ATOM 329 CG LYS A 20 3.570 1.153 8.493 1.00 0.00 C ATOM 330 CD LYS A 20 4.869 0.914 7.747 1.00 0.00 C ATOM 331 CE LYS A 20 6.078 0.924 8.591 1.00 0.00 C ATOM 332 NZ LYS A 20 7.298 0.680 7.811 1.00 0.00 N ATOM 0 H LYS A 20 0.454 1.621 7.384 1.00 0.00 H new ATOM 0 HA LYS A 20 1.698 2.303 9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.451 2.121 6.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.438 3.210 7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.789 1.319 9.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.953 0.257 8.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.807 -0.047 7.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.975 1.678 6.976 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.158 1.886 9.097 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.985 0.163 9.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.123 0.696 8.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.234 -0.249 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.402 1.420 7.088 1.00 0.00 H new ATOM 346 N GLU A 21 2.364 4.843 9.591 1.00 0.00 N ATOM 347 CA GLU A 21 2.266 6.261 9.912 1.00 0.00 C ATOM 348 C GLU A 21 3.291 7.059 9.115 1.00 0.00 C ATOM 349 O GLU A 21 4.495 6.820 9.211 1.00 0.00 O ATOM 350 CB GLU A 21 2.497 6.407 11.422 1.00 0.00 C ATOM 351 CG GLU A 21 3.772 6.454 12.042 1.00 0.00 C ATOM 352 CD GLU A 21 4.326 7.809 12.370 1.00 0.00 C ATOM 353 OE1 GLU A 21 4.192 8.792 11.662 1.00 0.00 O ATOM 354 OE2 GLU A 21 4.854 7.841 13.503 1.00 0.00 O ATOM 0 H GLU A 21 3.193 4.381 9.965 1.00 0.00 H new ATOM 0 HA GLU A 21 1.284 6.652 9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.984 7.322 11.718 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.965 5.578 11.890 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.720 5.878 12.966 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.483 5.947 11.390 1.00 0.00 H new ATOM 361 N GLY A 22 2.809 8.102 8.444 1.00 0.00 N ATOM 362 CA GLY A 22 3.697 9.091 7.843 1.00 0.00 C ATOM 363 C GLY A 22 3.467 9.172 6.337 1.00 0.00 C ATOM 364 O GLY A 22 4.265 9.770 5.612 1.00 0.00 O ATOM 0 H GLY A 22 1.815 8.283 8.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.523 10.067 8.296 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.735 8.826 8.044 1.00 0.00 H new ATOM 368 N HIS A 23 2.267 8.781 5.916 1.00 0.00 N ATOM 369 CA HIS A 23 1.762 9.162 4.597 1.00 0.00 C ATOM 370 C HIS A 23 0.265 8.899 4.511 1.00 0.00 C ATOM 371 O HIS A 23 -0.329 8.293 5.402 1.00 0.00 O ATOM 372 CB HIS A 23 2.484 8.451 3.429 1.00 0.00 C ATOM 373 CG HIS A 23 2.280 6.966 3.426 1.00 0.00 C ATOM 374 ND1 HIS A 23 3.047 6.076 4.134 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.261 6.239 2.896 1.00 0.00 C ATOM 376 CE1 HIS A 23 2.490 4.876 4.074 1.00 0.00 C ATOM 377 NE2 HIS A 23 1.401 4.949 3.341 1.00 0.00 N ATOM 0 H HIS A 23 1.629 8.204 6.464 1.00 0.00 H new ATOM 0 HA HIS A 23 1.966 10.227 4.490 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.127 8.862 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.551 8.665 3.486 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.910 6.303 4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.484 6.609 2.244 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.869 3.983 4.550 1.00 0.00 H new ATOM 385 N ILE A 24 -0.364 9.490 3.498 1.00 0.00 N ATOM 386 CA ILE A 24 -1.792 9.340 3.297 1.00 0.00 C ATOM 387 C ILE A 24 -2.084 8.414 2.122 1.00 0.00 C ATOM 388 O ILE A 24 -1.225 8.139 1.287 1.00 0.00 O ATOM 389 CB ILE A 24 -2.476 10.752 3.106 1.00 0.00 C ATOM 390 CG1 ILE A 24 -1.779 11.499 1.945 1.00 0.00 C ATOM 391 CG2 ILE A 24 -2.501 11.578 4.409 1.00 0.00 C ATOM 392 CD1 ILE A 24 -2.613 12.643 1.319 1.00 0.00 C ATOM 0 H ILE A 24 0.100 10.078 2.805 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.219 8.879 4.188 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.524 10.601 2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.838 11.911 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.531 10.779 1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.981 12.538 4.222 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.059 11.036 5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.481 11.744 4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.045 13.109 0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.543 12.239 0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.839 13.388 2.082 1.00 0.00 H new ATOM 404 N ALA A 25 -3.319 7.927 2.064 1.00 0.00 N ATOM 405 CA ALA A 25 -3.610 6.717 1.277 1.00 0.00 C ATOM 406 C ALA A 25 -3.721 7.067 -0.197 1.00 0.00 C ATOM 407 O ALA A 25 -3.361 6.275 -1.073 1.00 0.00 O ATOM 408 CB ALA A 25 -4.913 6.118 1.814 1.00 0.00 C ATOM 0 H ALA A 25 -4.124 8.335 2.539 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.807 5.986 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.158 5.217 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.791 5.866 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.719 6.844 1.706 1.00 0.00 H new ATOM 414 N LYS A 26 -3.871 8.371 -0.442 1.00 0.00 N ATOM 415 CA LYS A 26 -3.990 8.873 -1.810 1.00 0.00 C ATOM 416 C LYS A 26 -2.634 8.941 -2.484 1.00 0.00 C ATOM 417 O LYS A 26 -2.519 8.811 -3.706 1.00 0.00 O ATOM 418 CB LYS A 26 -4.635 10.267 -1.797 1.00 0.00 C ATOM 419 CG LYS A 26 -3.790 11.339 -1.112 1.00 0.00 C ATOM 420 CD LYS A 26 -3.041 12.225 -2.090 1.00 0.00 C ATOM 421 CE LYS A 26 -3.901 13.060 -2.949 1.00 0.00 C ATOM 422 NZ LYS A 26 -4.658 14.053 -2.176 1.00 0.00 N ATOM 0 H LYS A 26 -3.912 9.090 0.281 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.619 8.184 -2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.830 10.575 -2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.600 10.204 -1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.436 11.960 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.074 10.858 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.370 12.876 -1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.418 11.596 -2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.286 13.571 -3.690 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.595 12.422 -3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.143 14.704 -2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.362 13.568 -1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.006 14.591 -1.570 1.00 0.00 H new ATOM 436 N ASN A 27 -1.581 9.022 -1.671 1.00 0.00 N ATOM 437 CA ASN A 27 -0.222 8.846 -2.162 1.00 0.00 C ATOM 438 C ASN A 27 0.346 7.491 -1.768 1.00 0.00 C ATOM 439 O ASN A 27 1.549 7.244 -1.899 1.00 0.00 O ATOM 440 CB ASN A 27 0.665 10.028 -1.756 1.00 0.00 C ATOM 441 CG ASN A 27 0.945 10.075 -0.266 1.00 0.00 C ATOM 442 OD1 ASN A 27 1.364 9.074 0.333 1.00 0.00 O ATOM 443 ND2 ASN A 27 0.689 11.231 0.347 1.00 0.00 N ATOM 0 H ASN A 27 -1.647 9.208 -0.670 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.246 8.844 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.610 9.968 -2.296 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.183 10.958 -2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.837 11.319 1.352 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.345 12.028 -0.189 1.00 0.00 H new ATOM 450 N CYS A 28 -0.563 6.534 -1.585 1.00 0.00 N ATOM 451 CA CYS A 28 -0.163 5.182 -1.195 1.00 0.00 C ATOM 452 C CYS A 28 -0.295 4.240 -2.387 1.00 0.00 C ATOM 453 O CYS A 28 -1.398 3.993 -2.877 1.00 0.00 O ATOM 454 CB CYS A 28 -0.998 4.713 -0.003 1.00 0.00 C ATOM 455 SG CYS A 28 -0.419 3.200 0.788 1.00 0.00 S ATOM 0 H CYS A 28 -1.568 6.666 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 28 0.882 5.182 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.019 5.509 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.025 4.561 -0.336 1.00 0.00 H new ATOM 0 HG CYS A 28 0.301 3.502 1.827 1.00 0.00 H new ATOM 585 N CYS A 36 -3.919 -15.126 -3.803 1.00 0.00 N ATOM 586 CA CYS A 36 -3.182 -15.763 -4.885 1.00 0.00 C ATOM 587 C CYS A 36 -4.138 -16.219 -5.984 1.00 0.00 C ATOM 588 O CYS A 36 -4.826 -17.232 -5.841 1.00 0.00 O ATOM 589 CB CYS A 36 -2.334 -16.924 -4.368 1.00 0.00 C ATOM 590 SG CYS A 36 -0.950 -17.372 -5.444 1.00 0.00 S ATOM 0 HA CYS A 36 -2.499 -15.029 -5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.944 -16.664 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.974 -17.796 -4.237 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.265 -18.330 -4.894 1.00 0.00 H new ATOM 595 N TRP A 37 -3.914 -15.676 -7.182 1.00 0.00 N ATOM 596 CA TRP A 37 -4.703 -16.051 -8.343 1.00 0.00 C ATOM 597 C TRP A 37 -4.252 -17.402 -8.894 1.00 0.00 C ATOM 598 O TRP A 37 -4.932 -17.990 -9.741 1.00 0.00 O ATOM 599 CB TRP A 37 -4.682 -14.953 -9.410 1.00 0.00 C ATOM 600 CG TRP A 37 -6.015 -14.586 -9.959 1.00 0.00 C ATOM 601 CD1 TRP A 37 -7.041 -13.958 -9.307 1.00 0.00 C ATOM 602 CD2 TRP A 37 -6.480 -14.819 -11.299 1.00 0.00 C ATOM 603 NE1 TRP A 37 -8.110 -13.782 -10.155 1.00 0.00 N ATOM 604 CE2 TRP A 37 -7.793 -14.302 -11.378 1.00 0.00 C ATOM 605 CE3 TRP A 37 -5.905 -15.403 -12.421 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -8.542 -14.363 -12.545 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -6.650 -15.466 -13.581 1.00 0.00 C ATOM 608 CH2 TRP A 37 -7.944 -14.955 -13.646 1.00 0.00 C ATOM 0 H TRP A 37 -3.194 -14.978 -7.367 1.00 0.00 H new ATOM 0 HA TRP A 37 -5.741 -16.161 -8.028 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.223 -14.061 -8.983 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.044 -15.278 -10.232 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -7.015 -13.645 -8.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.994 -13.336 -9.911 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -4.900 -15.798 -12.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.546 -13.967 -12.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.219 -15.923 -14.460 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.493 -15.022 -14.574 1.00 0.00 H new ATOM 619 N LYS A 38 -2.966 -17.686 -8.691 1.00 0.00 N ATOM 620 CA LYS A 38 -2.309 -18.797 -9.364 1.00 0.00 C ATOM 621 C LYS A 38 -2.900 -20.124 -8.903 1.00 0.00 C ATOM 622 O LYS A 38 -2.975 -21.085 -9.669 1.00 0.00 O ATOM 623 CB LYS A 38 -0.801 -18.807 -9.106 1.00 0.00 C ATOM 624 CG LYS A 38 0.026 -19.316 -10.287 1.00 0.00 C ATOM 625 CD LYS A 38 -0.377 -20.706 -10.742 1.00 0.00 C ATOM 626 CE LYS A 38 0.583 -21.362 -11.649 1.00 0.00 C ATOM 627 NZ LYS A 38 0.216 -21.189 -13.061 1.00 0.00 N ATOM 0 H LYS A 38 -2.360 -17.158 -8.063 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.477 -18.666 -10.433 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.478 -17.796 -8.858 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.595 -19.430 -8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.079 -18.623 -11.122 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.080 -19.323 -10.009 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.513 -21.336 -9.863 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.343 -20.643 -11.242 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.579 -20.952 -11.481 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.633 -22.426 -11.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.917 -21.666 -13.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.723 -21.603 -13.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.193 -20.175 -13.292 1.00 0.00 H new ATOM 641 N CYS A 39 -3.121 -20.224 -7.594 1.00 0.00 N ATOM 642 CA CYS A 39 -3.559 -21.472 -6.990 1.00 0.00 C ATOM 643 C CYS A 39 -4.993 -21.354 -6.491 1.00 0.00 C ATOM 644 O CYS A 39 -5.800 -22.270 -6.637 1.00 0.00 O ATOM 645 CB CYS A 39 -2.607 -21.923 -5.885 1.00 0.00 C ATOM 646 SG CYS A 39 -2.320 -20.699 -4.586 1.00 0.00 S ATOM 0 H CYS A 39 -3.003 -19.454 -6.935 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.539 -22.245 -7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.005 -22.829 -5.429 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.650 -22.186 -6.335 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.041 -20.523 -4.430 1.00 0.00 H new ATOM 651 N GLY A 40 -5.320 -20.174 -5.970 1.00 0.00 N ATOM 652 CA GLY A 40 -6.678 -19.885 -5.536 1.00 0.00 C ATOM 653 C GLY A 40 -6.774 -19.919 -4.014 1.00 0.00 C ATOM 654 O GLY A 40 -7.865 -19.997 -3.450 1.00 0.00 O ATOM 0 H GLY A 40 -4.662 -19.406 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.982 -18.905 -5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.366 -20.614 -5.966 1.00 0.00 H new ATOM 658 N LYS A 41 -5.661 -19.555 -3.377 1.00 0.00 N ATOM 659 CA LYS A 41 -5.612 -19.484 -1.922 1.00 0.00 C ATOM 660 C LYS A 41 -5.023 -18.148 -1.480 1.00 0.00 C ATOM 661 O LYS A 41 -4.382 -17.451 -2.268 1.00 0.00 O ATOM 662 CB LYS A 41 -4.784 -20.623 -1.328 1.00 0.00 C ATOM 663 CG LYS A 41 -5.622 -21.801 -0.826 1.00 0.00 C ATOM 664 CD LYS A 41 -5.309 -23.101 -1.542 1.00 0.00 C ATOM 665 CE LYS A 41 -6.474 -23.759 -2.163 1.00 0.00 C ATOM 666 NZ LYS A 41 -6.549 -23.500 -3.607 1.00 0.00 N ATOM 0 H LYS A 41 -4.789 -19.307 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.635 -19.578 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.084 -20.983 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.189 -20.234 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.451 -21.931 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.679 -21.568 -0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.565 -22.905 -2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.855 -23.791 -0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.418 -24.834 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.387 -23.406 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.537 -23.576 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.194 -22.543 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.969 -24.198 -4.115 1.00 0.00 H new ATOM 680 N GLU A 42 -5.441 -17.703 -0.298 1.00 0.00 N ATOM 681 CA GLU A 42 -5.193 -16.330 0.130 1.00 0.00 C ATOM 682 C GLU A 42 -4.230 -16.305 1.307 1.00 0.00 C ATOM 683 O GLU A 42 -4.623 -16.166 2.464 1.00 0.00 O ATOM 684 CB GLU A 42 -6.550 -15.711 0.489 1.00 0.00 C ATOM 685 CG GLU A 42 -7.612 -15.506 -0.429 1.00 0.00 C ATOM 686 CD GLU A 42 -9.009 -15.660 0.095 1.00 0.00 C ATOM 687 OE1 GLU A 42 -9.464 -15.020 1.027 1.00 0.00 O ATOM 688 OE2 GLU A 42 -9.626 -16.587 -0.474 1.00 0.00 O ATOM 0 H GLU A 42 -5.951 -18.271 0.378 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.724 -15.750 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.959 -16.327 1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.331 -14.734 0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.514 -14.501 -0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.483 -16.203 -1.257 1.00 0.00 H new ATOM 695 N GLY A 43 -2.947 -16.486 0.992 1.00 0.00 N ATOM 696 CA GLY A 43 -1.907 -16.464 2.009 1.00 0.00 C ATOM 697 C GLY A 43 -0.526 -16.563 1.368 1.00 0.00 C ATOM 698 O GLY A 43 0.451 -16.911 2.036 1.00 0.00 O ATOM 0 H GLY A 43 -2.609 -16.648 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.979 -15.545 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.052 -17.292 2.703 1.00 0.00 H new ATOM 702 N HIS A 44 -0.417 -16.013 0.161 1.00 0.00 N ATOM 703 CA HIS A 44 0.883 -15.813 -0.469 1.00 0.00 C ATOM 704 C HIS A 44 0.707 -15.206 -1.857 1.00 0.00 C ATOM 705 O HIS A 44 0.026 -15.771 -2.713 1.00 0.00 O ATOM 706 CB HIS A 44 1.722 -17.110 -0.589 1.00 0.00 C ATOM 707 CG HIS A 44 1.049 -18.155 -1.432 1.00 0.00 C ATOM 708 ND1 HIS A 44 0.074 -19.005 -0.976 1.00 0.00 N ATOM 709 CD2 HIS A 44 1.116 -18.349 -2.774 1.00 0.00 C ATOM 710 CE1 HIS A 44 -0.462 -19.643 -2.007 1.00 0.00 C ATOM 711 NE2 HIS A 44 0.103 -19.212 -3.115 1.00 0.00 N ATOM 0 H HIS A 44 -1.211 -15.699 -0.398 1.00 0.00 H new ATOM 0 HA HIS A 44 1.431 -15.135 0.185 1.00 0.00 H new ATOM 0 HB2 HIS A 44 2.694 -16.871 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 44 1.905 -17.514 0.407 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.196 -19.127 0.000 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.833 -17.906 -3.449 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.236 -20.394 -1.948 1.00 0.00 H new ATOM 719 N GLN A 45 1.150 -13.959 -1.993 1.00 0.00 N ATOM 720 CA GLN A 45 0.891 -13.187 -3.200 1.00 0.00 C ATOM 721 C GLN A 45 1.598 -13.818 -4.396 1.00 0.00 C ATOM 722 O GLN A 45 2.403 -14.737 -4.239 1.00 0.00 O ATOM 723 CB GLN A 45 1.272 -11.712 -3.052 1.00 0.00 C ATOM 724 CG GLN A 45 2.763 -11.479 -2.897 1.00 0.00 C ATOM 725 CD GLN A 45 3.223 -11.531 -1.460 1.00 0.00 C ATOM 726 OE1 GLN A 45 2.884 -10.686 -0.637 1.00 0.00 O ATOM 727 NE2 GLN A 45 3.986 -12.576 -1.149 1.00 0.00 N ATOM 0 H GLN A 45 1.689 -13.464 -1.282 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.185 -13.211 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.917 -11.165 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.757 -11.298 -2.185 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.304 -12.230 -3.473 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.019 -10.507 -3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.242 -13.253 -1.868 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.315 -12.700 -0.192 1.00 0.00 H new ATOM 736 N MET A 46 1.117 -13.474 -5.587 1.00 0.00 N ATOM 737 CA MET A 46 1.527 -14.166 -6.803 1.00 0.00 C ATOM 738 C MET A 46 3.024 -14.005 -7.029 1.00 0.00 C ATOM 739 O MET A 46 3.702 -14.919 -7.496 1.00 0.00 O ATOM 740 CB MET A 46 0.714 -13.686 -8.004 1.00 0.00 C ATOM 741 CG MET A 46 -0.421 -14.633 -8.297 1.00 0.00 C ATOM 742 SD MET A 46 -1.274 -14.018 -9.795 1.00 0.00 S ATOM 743 CE MET A 46 0.012 -14.310 -11.022 1.00 0.00 C ATOM 0 H MET A 46 0.444 -12.722 -5.735 1.00 0.00 H new ATOM 0 HA MET A 46 1.325 -15.230 -6.683 1.00 0.00 H new ATOM 0 HB2 MET A 46 0.320 -12.689 -7.807 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.361 -13.606 -8.878 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.046 -15.644 -8.457 1.00 0.00 H new ATOM 0 HG3 MET A 46 -1.110 -14.678 -7.454 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.445 -14.458 -12.000 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.680 -13.450 -11.060 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.580 -15.199 -10.749 1.00 0.00 H new ATOM 753 N LYS A 47 3.570 -12.926 -6.464 1.00 0.00 N ATOM 754 CA LYS A 47 4.971 -12.590 -6.693 1.00 0.00 C ATOM 755 C LYS A 47 5.879 -13.692 -6.168 1.00 0.00 C ATOM 756 O LYS A 47 7.021 -13.842 -6.598 1.00 0.00 O ATOM 757 CB LYS A 47 5.351 -11.267 -6.021 1.00 0.00 C ATOM 758 CG LYS A 47 5.177 -10.044 -6.921 1.00 0.00 C ATOM 759 CD LYS A 47 6.000 -8.851 -6.472 1.00 0.00 C ATOM 760 CE LYS A 47 7.460 -9.044 -6.552 1.00 0.00 C ATOM 761 NZ LYS A 47 8.100 -8.967 -5.232 1.00 0.00 N ATOM 0 H LYS A 47 3.069 -12.280 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 47 5.103 -12.486 -7.770 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.742 -11.137 -5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.390 -11.321 -5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.458 -10.308 -7.941 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.124 -9.764 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.727 -7.989 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.735 -8.611 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.673 -10.014 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.890 -8.287 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.125 -9.108 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.919 -8.033 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.709 -9.706 -4.613 1.00 0.00 H new ATOM 775 N ASP A 48 5.322 -14.518 -5.284 1.00 0.00 N ATOM 776 CA ASP A 48 6.097 -15.567 -4.637 1.00 0.00 C ATOM 777 C ASP A 48 5.794 -16.922 -5.271 1.00 0.00 C ATOM 778 O ASP A 48 6.509 -17.899 -5.036 1.00 0.00 O ATOM 779 CB ASP A 48 5.931 -15.537 -3.119 1.00 0.00 C ATOM 780 CG ASP A 48 7.002 -16.319 -2.383 1.00 0.00 C ATOM 781 OD1 ASP A 48 6.948 -17.564 -2.486 1.00 0.00 O ATOM 782 OD2 ASP A 48 7.857 -15.736 -1.700 1.00 0.00 O ATOM 0 H ASP A 48 4.342 -14.479 -5.003 1.00 0.00 H new ATOM 0 HA ASP A 48 7.157 -15.381 -4.806 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.949 -14.502 -2.779 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.953 -15.941 -2.859 1.00 0.00 H new ATOM 787 N CYS A 49 4.600 -17.029 -5.850 1.00 0.00 N ATOM 788 CA CYS A 49 4.031 -18.326 -6.194 1.00 0.00 C ATOM 789 C CYS A 49 4.576 -18.804 -7.541 1.00 0.00 C ATOM 790 O CYS A 49 4.190 -18.277 -8.589 1.00 0.00 O ATOM 791 CB CYS A 49 2.506 -18.280 -6.199 1.00 0.00 C ATOM 792 SG CYS A 49 1.712 -19.889 -5.958 1.00 0.00 S ATOM 0 H CYS A 49 4.010 -16.233 -6.090 1.00 0.00 H new ATOM 0 HA CYS A 49 4.329 -19.043 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.172 -17.602 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.170 -17.860 -7.147 1.00 0.00 H new ATOM 0 HG CYS A 49 1.005 -19.865 -4.867 1.00 0.00 H new