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 -176:sc= 0.431 USER MOD Set 1.2: A 39 CYS SG : rot -118:sc= 0.286 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.211 K(o=2.1,f=-11) USER MOD Set 1.4: A 49 CYS SG : rot 93:sc= 1.2 USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= 0.416 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0738 X(o=0.029,f=0.1) USER MOD Set 2.3: A 18 CYS SG : rot -115:sc= -0.248 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0245 K(o=0.029,f=-7.3) USER MOD Set 2.5: A 28 CYS SG : rot -57:sc= -0.0408 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= -0.706 X(o=-0.71,f=-0.27) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -155:sc= -0.32 (180deg=-1.15) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 177:sc= 0 (180deg=-0.0132) USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= -0.0549 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -0.934 9.461 -2.086 1.00 0.00 N ATOM 264 CA CYS A 15 0.200 9.256 -1.180 1.00 0.00 C ATOM 265 C CYS A 15 1.361 10.154 -1.598 1.00 0.00 C ATOM 266 O CYS A 15 1.984 9.929 -2.641 1.00 0.00 O ATOM 267 CB CYS A 15 0.596 7.784 -1.157 1.00 0.00 C ATOM 268 SG CYS A 15 1.777 7.322 0.129 1.00 0.00 S ATOM 0 HA CYS A 15 -0.086 9.531 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.305 7.184 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.020 7.524 -2.127 1.00 0.00 H new ATOM 0 HG CYS A 15 1.926 6.031 0.138 1.00 0.00 H new ATOM 273 N PHE A 16 1.900 10.866 -0.601 1.00 0.00 N ATOM 274 CA PHE A 16 2.986 11.802 -0.861 1.00 0.00 C ATOM 275 C PHE A 16 4.214 11.063 -1.385 1.00 0.00 C ATOM 276 O PHE A 16 5.155 11.688 -1.882 1.00 0.00 O ATOM 277 CB PHE A 16 3.395 12.635 0.381 1.00 0.00 C ATOM 278 CG PHE A 16 2.433 13.755 0.661 1.00 0.00 C ATOM 279 CD1 PHE A 16 2.004 14.658 -0.311 1.00 0.00 C ATOM 280 CD2 PHE A 16 2.002 13.911 1.981 1.00 0.00 C ATOM 281 CE1 PHE A 16 1.163 15.722 0.028 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.166 14.958 2.339 1.00 0.00 C ATOM 283 CZ PHE A 16 0.775 15.885 1.370 1.00 0.00 C ATOM 0 H PHE A 16 1.605 10.810 0.374 1.00 0.00 H new ATOM 0 HA PHE A 16 2.605 12.496 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.451 11.981 1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.393 13.046 0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.324 14.534 -1.335 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.324 13.206 2.733 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.816 16.409 -0.730 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.820 15.056 3.358 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.170 16.734 1.654 1.00 0.00 H new ATOM 293 N ASN A 17 4.290 9.771 -1.079 1.00 0.00 N ATOM 294 CA ASN A 17 5.585 9.072 -1.083 1.00 0.00 C ATOM 295 C ASN A 17 5.719 8.226 -2.337 1.00 0.00 C ATOM 296 O ASN A 17 6.761 8.223 -2.995 1.00 0.00 O ATOM 297 CB ASN A 17 5.772 8.305 0.226 1.00 0.00 C ATOM 298 CG ASN A 17 7.178 7.774 0.414 1.00 0.00 C ATOM 299 OD1 ASN A 17 8.065 8.497 0.903 1.00 0.00 O ATOM 300 ND2 ASN A 17 7.460 6.636 -0.234 1.00 0.00 N ATOM 0 H ASN A 17 3.490 9.190 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 17 6.406 9.788 -1.124 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.524 8.960 1.061 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.070 7.472 0.254 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.429 6.336 -0.340 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.706 6.069 -0.622 1.00 0.00 H new ATOM 307 N CYS A 18 4.764 7.304 -2.502 1.00 0.00 N ATOM 308 CA CYS A 18 4.779 6.406 -3.648 1.00 0.00 C ATOM 309 C CYS A 18 4.053 7.033 -4.832 1.00 0.00 C ATOM 310 O CYS A 18 4.208 6.599 -5.973 1.00 0.00 O ATOM 311 CB CYS A 18 4.235 5.028 -3.296 1.00 0.00 C ATOM 312 SG CYS A 18 2.552 5.001 -2.642 1.00 0.00 S ATOM 0 H CYS A 18 3.982 7.165 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 18 5.817 6.254 -3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.269 4.404 -4.189 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.899 4.571 -2.562 1.00 0.00 H new ATOM 0 HG CYS A 18 2.571 4.577 -1.413 1.00 0.00 H new ATOM 317 N GLY A 19 3.057 7.859 -4.506 1.00 0.00 N ATOM 318 CA GLY A 19 2.247 8.505 -5.529 1.00 0.00 C ATOM 319 C GLY A 19 0.841 7.914 -5.550 1.00 0.00 C ATOM 320 O GLY A 19 -0.105 8.555 -6.009 1.00 0.00 O ATOM 0 H GLY A 19 2.797 8.092 -3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.194 9.577 -5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.715 8.379 -6.505 1.00 0.00 H new ATOM 324 N LYS A 20 0.763 6.617 -5.263 1.00 0.00 N ATOM 325 CA LYS A 20 -0.458 5.856 -5.503 1.00 0.00 C ATOM 326 C LYS A 20 -1.605 6.417 -4.672 1.00 0.00 C ATOM 327 O LYS A 20 -1.418 6.831 -3.528 1.00 0.00 O ATOM 328 CB LYS A 20 -0.277 4.374 -5.172 1.00 0.00 C ATOM 329 CG LYS A 20 0.091 3.510 -6.380 1.00 0.00 C ATOM 330 CD LYS A 20 0.577 2.126 -5.995 1.00 0.00 C ATOM 331 CE LYS A 20 0.053 1.031 -6.834 1.00 0.00 C ATOM 332 NZ LYS A 20 -0.577 -0.025 -6.032 1.00 0.00 N ATOM 0 H LYS A 20 1.529 6.073 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.690 5.947 -6.564 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.501 4.273 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.200 3.994 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.779 3.415 -7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.867 4.014 -6.957 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.666 2.112 -6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.301 1.935 -4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.674 1.432 -7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.866 0.604 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.931 -0.774 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.123 -0.426 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.369 0.376 -5.491 1.00 0.00 H new ATOM 346 N GLU A 21 -2.819 6.253 -5.192 1.00 0.00 N ATOM 347 CA GLU A 21 -4.021 6.569 -4.434 1.00 0.00 C ATOM 348 C GLU A 21 -4.578 5.316 -3.770 1.00 0.00 C ATOM 349 O GLU A 21 -4.622 4.243 -4.369 1.00 0.00 O ATOM 350 CB GLU A 21 -5.035 7.179 -5.412 1.00 0.00 C ATOM 351 CG GLU A 21 -5.893 6.428 -6.256 1.00 0.00 C ATOM 352 CD GLU A 21 -5.552 6.382 -7.715 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.613 5.594 -7.956 1.00 0.00 O ATOM 354 OE2 GLU A 21 -6.153 6.998 -8.578 1.00 0.00 O ATOM 0 H GLU A 21 -2.994 5.903 -6.134 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.800 7.278 -3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.685 7.817 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.463 7.834 -6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.921 5.404 -5.883 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.901 6.831 -6.157 1.00 0.00 H new ATOM 361 N GLY A 22 -4.800 5.420 -2.460 1.00 0.00 N ATOM 362 CA GLY A 22 -5.333 4.305 -1.693 1.00 0.00 C ATOM 363 C GLY A 22 -4.997 4.465 -0.214 1.00 0.00 C ATOM 364 O GLY A 22 -5.746 4.025 0.658 1.00 0.00 O ATOM 0 H GLY A 22 -4.619 6.262 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.414 4.251 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.920 3.368 -2.067 1.00 0.00 H new ATOM 368 N HIS A 23 -3.746 4.850 0.039 1.00 0.00 N ATOM 369 CA HIS A 23 -3.262 4.998 1.404 1.00 0.00 C ATOM 370 C HIS A 23 -2.606 6.359 1.592 1.00 0.00 C ATOM 371 O HIS A 23 -2.299 7.062 0.631 1.00 0.00 O ATOM 372 CB HIS A 23 -2.260 3.891 1.828 1.00 0.00 C ATOM 373 CG HIS A 23 -1.039 3.861 0.958 1.00 0.00 C ATOM 374 ND1 HIS A 23 -0.960 3.188 -0.235 1.00 0.00 N ATOM 375 CD2 HIS A 23 0.113 4.570 1.065 1.00 0.00 C ATOM 376 CE1 HIS A 23 0.194 3.474 -0.820 1.00 0.00 C ATOM 377 NE2 HIS A 23 0.857 4.316 -0.059 1.00 0.00 N ATOM 0 H HIS A 23 -3.056 5.063 -0.681 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.140 4.905 2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.961 4.053 2.864 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.756 2.921 1.787 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.676 2.566 -0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.393 5.216 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.534 3.080 -1.766 1.00 0.00 H new ATOM 385 N ILE A 24 -2.420 6.735 2.856 1.00 0.00 N ATOM 386 CA ILE A 24 -1.682 7.946 3.183 1.00 0.00 C ATOM 387 C ILE A 24 -0.249 7.607 3.577 1.00 0.00 C ATOM 388 O ILE A 24 0.105 6.439 3.744 1.00 0.00 O ATOM 389 CB ILE A 24 -2.426 8.745 4.325 1.00 0.00 C ATOM 390 CG1 ILE A 24 -2.602 7.826 5.555 1.00 0.00 C ATOM 391 CG2 ILE A 24 -3.750 9.374 3.845 1.00 0.00 C ATOM 392 CD1 ILE A 24 -3.828 6.883 5.506 1.00 0.00 C ATOM 0 H ILE A 24 -2.769 6.220 3.664 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.638 8.585 2.301 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.810 9.596 4.617 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.703 7.220 5.667 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.679 8.450 6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.218 9.910 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.548 10.068 3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.420 8.589 3.496 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.861 6.281 6.414 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.740 7.475 5.430 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.748 6.227 4.639 1.00 0.00 H new ATOM 404 N ALA A 25 0.600 8.629 3.591 1.00 0.00 N ATOM 405 CA ALA A 25 2.053 8.401 3.557 1.00 0.00 C ATOM 406 C ALA A 25 2.570 8.060 4.943 1.00 0.00 C ATOM 407 O ALA A 25 3.496 7.250 5.087 1.00 0.00 O ATOM 408 CB ALA A 25 2.714 9.669 3.006 1.00 0.00 C ATOM 0 H ALA A 25 0.321 9.610 3.625 1.00 0.00 H new ATOM 0 HA ALA A 25 2.294 7.555 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.794 9.529 2.969 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.339 9.868 2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.479 10.513 3.655 1.00 0.00 H new ATOM 414 N LYS A 26 1.748 8.368 5.947 1.00 0.00 N ATOM 415 CA LYS A 26 2.007 7.948 7.315 1.00 0.00 C ATOM 416 C LYS A 26 2.087 6.429 7.412 1.00 0.00 C ATOM 417 O LYS A 26 2.531 5.883 8.424 1.00 0.00 O ATOM 418 CB LYS A 26 0.928 8.457 8.275 1.00 0.00 C ATOM 419 CG LYS A 26 1.303 9.755 8.992 1.00 0.00 C ATOM 420 CD LYS A 26 0.734 9.846 10.395 1.00 0.00 C ATOM 421 CE LYS A 26 -0.726 9.655 10.483 1.00 0.00 C ATOM 422 NZ LYS A 26 -1.079 8.413 11.182 1.00 0.00 N ATOM 0 H LYS A 26 0.892 8.911 5.832 1.00 0.00 H new ATOM 0 HA LYS A 26 2.965 8.381 7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.004 8.614 7.718 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.725 7.687 9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.389 9.835 9.041 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.947 10.602 8.406 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.223 9.098 11.019 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.985 10.822 10.811 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.171 10.503 11.004 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.150 9.639 9.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.114 8.319 11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.676 7.601 10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.697 8.438 12.149 1.00 0.00 H new ATOM 436 N ASN A 27 1.458 5.761 6.450 1.00 0.00 N ATOM 437 CA ASN A 27 1.260 4.320 6.524 1.00 0.00 C ATOM 438 C ASN A 27 1.878 3.635 5.311 1.00 0.00 C ATOM 439 O ASN A 27 1.366 2.633 4.814 1.00 0.00 O ATOM 440 CB ASN A 27 -0.205 3.964 6.767 1.00 0.00 C ATOM 441 CG ASN A 27 -0.401 2.954 7.881 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.197 2.012 7.751 1.00 0.00 O ATOM 443 ND2 ASN A 27 0.310 3.153 8.990 1.00 0.00 N ATOM 0 H ASN A 27 1.077 6.196 5.610 1.00 0.00 H new ATOM 0 HA ASN A 27 1.789 3.932 7.394 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.757 4.872 7.009 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.632 3.566 5.846 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.212 2.515 9.780 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.952 3.943 9.049 1.00 0.00 H new ATOM 450 N CYS A 28 2.935 4.247 4.789 1.00 0.00 N ATOM 451 CA CYS A 28 3.490 3.833 3.501 1.00 0.00 C ATOM 452 C CYS A 28 4.613 2.819 3.724 1.00 0.00 C ATOM 453 O CYS A 28 5.792 3.183 3.719 1.00 0.00 O ATOM 454 CB CYS A 28 3.967 5.053 2.717 1.00 0.00 C ATOM 455 SG CYS A 28 4.412 4.741 0.998 1.00 0.00 S ATOM 0 H CYS A 28 3.423 5.026 5.232 1.00 0.00 H new ATOM 0 HA CYS A 28 2.717 3.347 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.182 5.809 2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.832 5.477 3.228 1.00 0.00 H new ATOM 0 HG CYS A 28 5.341 3.833 0.948 1.00 0.00 H new ATOM 585 N CYS A 36 10.428 -13.801 -6.672 1.00 0.00 N ATOM 586 CA CYS A 36 10.886 -14.649 -5.577 1.00 0.00 C ATOM 587 C CYS A 36 12.406 -14.616 -5.482 1.00 0.00 C ATOM 588 O CYS A 36 13.116 -15.056 -6.384 1.00 0.00 O ATOM 589 CB CYS A 36 10.363 -16.075 -5.731 1.00 0.00 C ATOM 590 SG CYS A 36 10.523 -17.093 -4.243 1.00 0.00 S ATOM 0 HA CYS A 36 10.482 -14.257 -4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.312 -16.035 -6.018 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.898 -16.559 -6.548 1.00 0.00 H new ATOM 0 HG CYS A 36 10.124 -18.303 -4.500 1.00 0.00 H new ATOM 595 N TRP A 37 12.884 -14.323 -4.270 1.00 0.00 N ATOM 596 CA TRP A 37 14.318 -14.126 -4.065 1.00 0.00 C ATOM 597 C TRP A 37 15.033 -15.461 -3.928 1.00 0.00 C ATOM 598 O TRP A 37 16.263 -15.532 -4.003 1.00 0.00 O ATOM 599 CB TRP A 37 14.550 -13.206 -2.859 1.00 0.00 C ATOM 600 CG TRP A 37 13.689 -11.992 -2.826 1.00 0.00 C ATOM 601 CD1 TRP A 37 13.867 -10.824 -3.517 1.00 0.00 C ATOM 602 CD2 TRP A 37 12.533 -11.789 -1.997 1.00 0.00 C ATOM 603 NE1 TRP A 37 12.872 -9.928 -3.204 1.00 0.00 N ATOM 604 CE2 TRP A 37 12.049 -10.490 -2.270 1.00 0.00 C ATOM 605 CE3 TRP A 37 11.863 -12.591 -1.079 1.00 0.00 C ATOM 606 CZ2 TRP A 37 10.920 -9.975 -1.648 1.00 0.00 C ATOM 607 CZ3 TRP A 37 10.741 -12.079 -0.460 1.00 0.00 C ATOM 608 CH2 TRP A 37 10.272 -10.798 -0.740 1.00 0.00 C ATOM 0 H TRP A 37 12.311 -14.219 -3.432 1.00 0.00 H new ATOM 0 HA TRP A 37 14.745 -13.635 -4.939 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.383 -13.778 -1.946 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.594 -12.894 -2.853 1.00 0.00 H new ATOM 0 HD1 TRP A 37 14.674 -10.633 -4.209 1.00 0.00 H new ATOM 0 HE1 TRP A 37 12.766 -8.996 -3.604 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.212 -13.589 -0.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.563 -8.978 -1.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.213 -12.687 0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.385 -10.438 -0.239 1.00 0.00 H new ATOM 619 N LYS A 38 14.283 -16.474 -3.501 1.00 0.00 N ATOM 620 CA LYS A 38 14.872 -17.729 -3.054 1.00 0.00 C ATOM 621 C LYS A 38 15.228 -18.606 -4.247 1.00 0.00 C ATOM 622 O LYS A 38 16.270 -19.257 -4.275 1.00 0.00 O ATOM 623 CB LYS A 38 13.928 -18.502 -2.130 1.00 0.00 C ATOM 624 CG LYS A 38 14.633 -19.188 -0.959 1.00 0.00 C ATOM 625 CD LYS A 38 15.157 -18.211 0.077 1.00 0.00 C ATOM 626 CE LYS A 38 15.063 -18.680 1.472 1.00 0.00 C ATOM 627 NZ LYS A 38 15.822 -17.825 2.394 1.00 0.00 N ATOM 0 H LYS A 38 13.264 -16.448 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 38 15.774 -17.478 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.177 -17.816 -1.738 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.399 -19.255 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.939 -19.879 -0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.463 -19.783 -1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.200 -17.990 -0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.606 -17.275 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.017 -18.702 1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.436 -19.702 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.729 -18.191 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.825 -17.823 2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.450 -16.855 2.353 1.00 0.00 H new ATOM 641 N CYS A 39 14.273 -18.728 -5.168 1.00 0.00 N ATOM 642 CA CYS A 39 14.482 -19.515 -6.374 1.00 0.00 C ATOM 643 C CYS A 39 14.921 -18.621 -7.528 1.00 0.00 C ATOM 644 O CYS A 39 15.769 -18.998 -8.337 1.00 0.00 O ATOM 645 CB CYS A 39 13.244 -20.334 -6.728 1.00 0.00 C ATOM 646 SG CYS A 39 11.721 -19.375 -6.896 1.00 0.00 S ATOM 0 H CYS A 39 13.353 -18.293 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 39 15.285 -20.226 -6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.430 -20.861 -7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.096 -21.093 -5.959 1.00 0.00 H new ATOM 0 HG CYS A 39 10.857 -19.774 -6.010 1.00 0.00 H new ATOM 651 N GLY A 40 14.529 -17.351 -7.437 1.00 0.00 N ATOM 652 CA GLY A 40 14.899 -16.370 -8.447 1.00 0.00 C ATOM 653 C GLY A 40 13.717 -16.079 -9.366 1.00 0.00 C ATOM 654 O GLY A 40 13.726 -15.104 -10.118 1.00 0.00 O ATOM 0 H GLY A 40 13.958 -16.982 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.228 -15.449 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 40 15.740 -16.741 -9.033 1.00 0.00 H new ATOM 658 N LYS A 41 12.805 -17.044 -9.444 1.00 0.00 N ATOM 659 CA LYS A 41 11.744 -17.010 -10.443 1.00 0.00 C ATOM 660 C LYS A 41 10.652 -16.032 -10.025 1.00 0.00 C ATOM 661 O LYS A 41 10.449 -15.781 -8.837 1.00 0.00 O ATOM 662 CB LYS A 41 11.121 -18.391 -10.657 1.00 0.00 C ATOM 663 CG LYS A 41 11.778 -19.201 -11.775 1.00 0.00 C ATOM 664 CD LYS A 41 10.791 -20.048 -12.557 1.00 0.00 C ATOM 665 CE LYS A 41 9.973 -20.959 -11.735 1.00 0.00 C ATOM 666 NZ LYS A 41 10.742 -21.549 -10.632 1.00 0.00 N ATOM 0 H LYS A 41 12.780 -17.857 -8.828 1.00 0.00 H new ATOM 0 HA LYS A 41 12.196 -16.685 -11.380 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.185 -18.956 -9.727 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.062 -18.270 -10.884 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.285 -18.520 -12.459 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.542 -19.848 -11.345 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.126 -19.387 -13.113 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.341 -20.638 -13.291 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.120 -20.414 -11.331 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.574 -21.755 -12.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.310 -22.453 -10.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.721 -21.714 -10.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.740 -20.899 -9.821 1.00 0.00 H new ATOM 680 N GLU A 42 10.103 -15.333 -11.016 1.00 0.00 N ATOM 681 CA GLU A 42 9.213 -14.211 -10.754 1.00 0.00 C ATOM 682 C GLU A 42 7.757 -14.641 -10.901 1.00 0.00 C ATOM 683 O GLU A 42 7.279 -14.885 -12.009 1.00 0.00 O ATOM 684 CB GLU A 42 9.569 -13.099 -11.750 1.00 0.00 C ATOM 685 CG GLU A 42 10.684 -12.232 -11.626 1.00 0.00 C ATOM 686 CD GLU A 42 10.707 -11.015 -12.503 1.00 0.00 C ATOM 687 OE1 GLU A 42 9.834 -10.732 -13.304 1.00 0.00 O ATOM 688 OE2 GLU A 42 11.711 -10.301 -12.293 1.00 0.00 O ATOM 0 H GLU A 42 10.260 -15.526 -12.005 1.00 0.00 H new ATOM 0 HA GLU A 42 9.336 -13.849 -9.733 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.672 -13.585 -12.720 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.692 -12.455 -11.808 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.742 -11.902 -10.589 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.586 -12.810 -11.827 1.00 0.00 H new ATOM 695 N GLY A 43 7.130 -14.927 -9.763 1.00 0.00 N ATOM 696 CA GLY A 43 5.812 -15.548 -9.756 1.00 0.00 C ATOM 697 C GLY A 43 5.255 -15.598 -8.338 1.00 0.00 C ATOM 698 O GLY A 43 4.177 -15.074 -8.060 1.00 0.00 O ATOM 0 H GLY A 43 7.514 -14.739 -8.837 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.135 -14.986 -10.400 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.876 -16.557 -10.164 1.00 0.00 H new ATOM 702 N HIS A 44 5.919 -16.383 -7.493 1.00 0.00 N ATOM 703 CA HIS A 44 5.406 -16.671 -6.160 1.00 0.00 C ATOM 704 C HIS A 44 6.256 -15.979 -5.102 1.00 0.00 C ATOM 705 O HIS A 44 7.240 -15.310 -5.409 1.00 0.00 O ATOM 706 CB HIS A 44 5.336 -18.187 -5.839 1.00 0.00 C ATOM 707 CG HIS A 44 6.681 -18.849 -5.914 1.00 0.00 C ATOM 708 ND1 HIS A 44 7.120 -19.586 -6.984 1.00 0.00 N ATOM 709 CD2 HIS A 44 7.735 -18.758 -5.064 1.00 0.00 C ATOM 710 CE1 HIS A 44 8.402 -19.874 -6.815 1.00 0.00 C ATOM 711 NE2 HIS A 44 8.813 -19.334 -5.687 1.00 0.00 N ATOM 0 H HIS A 44 6.811 -16.829 -7.709 1.00 0.00 H new ATOM 0 HA HIS A 44 4.386 -16.287 -6.144 1.00 0.00 H new ATOM 0 HB2 HIS A 44 4.921 -18.326 -4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.655 -18.673 -6.538 1.00 0.00 H new ATOM 0 HD1 HIS A 44 6.551 -19.867 -7.782 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.727 -18.314 -4.079 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.010 -20.456 -7.492 1.00 0.00 H new ATOM 719 N GLN A 45 5.763 -16.017 -3.865 1.00 0.00 N ATOM 720 CA GLN A 45 6.496 -15.442 -2.745 1.00 0.00 C ATOM 721 C GLN A 45 6.923 -16.535 -1.772 1.00 0.00 C ATOM 722 O GLN A 45 6.480 -17.679 -1.868 1.00 0.00 O ATOM 723 CB GLN A 45 5.707 -14.343 -2.027 1.00 0.00 C ATOM 724 CG GLN A 45 6.581 -13.317 -1.333 1.00 0.00 C ATOM 725 CD GLN A 45 5.788 -12.263 -0.600 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.558 -11.162 -1.091 1.00 0.00 O ATOM 727 NE2 GLN A 45 5.376 -12.610 0.617 1.00 0.00 N ATOM 0 H GLN A 45 4.867 -16.437 -3.617 1.00 0.00 H new ATOM 0 HA GLN A 45 7.387 -14.966 -3.154 1.00 0.00 H new ATOM 0 HB2 GLN A 45 5.070 -13.834 -2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.048 -14.803 -1.291 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.238 -13.826 -0.627 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.220 -12.834 -2.072 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.591 -13.537 0.983 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.845 -11.949 1.183 1.00 0.00 H new ATOM 736 N MET A 46 7.911 -16.207 -0.944 1.00 0.00 N ATOM 737 CA MET A 46 8.553 -17.202 -0.095 1.00 0.00 C ATOM 738 C MET A 46 7.540 -17.807 0.873 1.00 0.00 C ATOM 739 O MET A 46 7.471 -19.029 1.028 1.00 0.00 O ATOM 740 CB MET A 46 9.752 -16.604 0.639 1.00 0.00 C ATOM 741 CG MET A 46 10.477 -17.629 1.455 1.00 0.00 C ATOM 742 SD MET A 46 11.535 -18.640 0.362 1.00 0.00 S ATOM 743 CE MET A 46 11.500 -20.204 1.257 1.00 0.00 C ATOM 0 H MET A 46 8.283 -15.262 -0.844 1.00 0.00 H new ATOM 0 HA MET A 46 8.932 -18.006 -0.726 1.00 0.00 H new ATOM 0 HB2 MET A 46 10.438 -16.165 -0.085 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.414 -15.796 1.288 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.085 -17.140 2.216 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.763 -18.265 1.978 1.00 0.00 H new ATOM 0 HE1 MET A 46 12.056 -20.956 0.697 1.00 0.00 H new ATOM 0 HE2 MET A 46 11.955 -20.072 2.239 1.00 0.00 H new ATOM 0 HE3 MET A 46 10.467 -20.532 1.377 1.00 0.00 H new ATOM 753 N LYS A 47 6.553 -16.986 1.235 1.00 0.00 N ATOM 754 CA LYS A 47 5.462 -17.440 2.084 1.00 0.00 C ATOM 755 C LYS A 47 4.687 -18.564 1.403 1.00 0.00 C ATOM 756 O LYS A 47 4.169 -19.464 2.066 1.00 0.00 O ATOM 757 CB LYS A 47 4.494 -16.304 2.422 1.00 0.00 C ATOM 758 CG LYS A 47 3.984 -16.333 3.863 1.00 0.00 C ATOM 759 CD LYS A 47 4.700 -15.349 4.769 1.00 0.00 C ATOM 760 CE LYS A 47 4.599 -13.938 4.350 1.00 0.00 C ATOM 761 NZ LYS A 47 3.229 -13.570 3.972 1.00 0.00 N ATOM 0 H LYS A 47 6.491 -16.008 0.952 1.00 0.00 H new ATOM 0 HA LYS A 47 5.909 -17.803 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.991 -15.351 2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.642 -16.352 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.917 -16.112 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.103 -17.340 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.296 -15.444 5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.754 -15.624 4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.936 -13.294 5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.267 -13.762 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.155 -12.535 3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.995 -14.000 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.565 -13.914 4.695 1.00 0.00 H new ATOM 775 N ASP A 48 4.883 -18.664 0.089 1.00 0.00 N ATOM 776 CA ASP A 48 4.304 -19.751 -0.686 1.00 0.00 C ATOM 777 C ASP A 48 5.386 -20.742 -1.106 1.00 0.00 C ATOM 778 O ASP A 48 5.087 -21.862 -1.522 1.00 0.00 O ATOM 779 CB ASP A 48 3.453 -19.229 -1.842 1.00 0.00 C ATOM 780 CG ASP A 48 2.061 -18.803 -1.417 1.00 0.00 C ATOM 781 OD1 ASP A 48 1.959 -17.662 -0.917 1.00 0.00 O ATOM 782 OD2 ASP A 48 1.090 -19.559 -1.573 1.00 0.00 O ATOM 0 H ASP A 48 5.438 -18.005 -0.457 1.00 0.00 H new ATOM 0 HA ASP A 48 3.610 -20.306 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.960 -18.381 -2.303 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.372 -20.005 -2.603 1.00 0.00 H new ATOM 787 N CYS A 49 6.594 -20.210 -1.284 1.00 0.00 N ATOM 788 CA CYS A 49 7.703 -20.997 -1.800 1.00 0.00 C ATOM 789 C CYS A 49 8.060 -22.117 -0.826 1.00 0.00 C ATOM 790 O CYS A 49 8.583 -21.865 0.260 1.00 0.00 O ATOM 791 CB CYS A 49 8.914 -20.115 -2.102 1.00 0.00 C ATOM 792 SG CYS A 49 10.104 -20.853 -3.248 1.00 0.00 S ATOM 0 H CYS A 49 6.826 -19.238 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 49 7.391 -21.452 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.566 -19.169 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.423 -19.884 -1.166 1.00 0.00 H new ATOM 0 HG CYS A 49 9.827 -20.479 -4.462 1.00 0.00 H new