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 163:sc= 1.48 USER MOD Set 1.2: A 39 CYS SG : rot -48:sc= 0.0553 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 1.17 K(o=4,f=-9.5) USER MOD Set 1.4: A 49 CYS SG : rot 91:sc= 1.33 USER MOD Set 2.1: A 15 CYS SG : rot 177:sc= 0.708 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0338 X(o=1.7,f=1.2) USER MOD Set 2.3: A 18 CYS SG : rot -114:sc= -0.226 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.932 K(o=1.7,f=-5.1) USER MOD Set 2.5: A 28 CYS SG : rot 105:sc= 0.315 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= -0.21 X(o=-0.21,f=-0.0092) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.281 (180deg=-0.621) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.8!) USER MOD Single : A 46 MET CE :methyl -156:sc= -3.88 (180deg=-5.65!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.392 -5.615 12.007 1.00 0.00 N ATOM 264 CA CYS A 15 -1.303 -4.358 11.269 1.00 0.00 C ATOM 265 C CYS A 15 -2.092 -4.463 9.968 1.00 0.00 C ATOM 266 O CYS A 15 -1.667 -5.130 9.022 1.00 0.00 O ATOM 267 CB CYS A 15 0.162 -3.997 11.033 1.00 0.00 C ATOM 268 SG CYS A 15 0.468 -2.356 10.357 1.00 0.00 S ATOM 0 HA CYS A 15 -1.746 -3.552 11.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.695 -4.084 11.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.593 -4.734 10.356 1.00 0.00 H new ATOM 0 HG CYS A 15 1.749 -2.157 10.263 1.00 0.00 H new ATOM 273 N PHE A 16 -3.037 -3.534 9.809 1.00 0.00 N ATOM 274 CA PHE A 16 -3.876 -3.503 8.624 1.00 0.00 C ATOM 275 C PHE A 16 -3.078 -3.093 7.389 1.00 0.00 C ATOM 276 O PHE A 16 -3.608 -3.124 6.271 1.00 0.00 O ATOM 277 CB PHE A 16 -5.100 -2.556 8.759 1.00 0.00 C ATOM 278 CG PHE A 16 -6.105 -3.064 9.754 1.00 0.00 C ATOM 279 CD1 PHE A 16 -5.828 -2.851 11.107 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.319 -3.645 9.387 1.00 0.00 C ATOM 281 CE1 PHE A 16 -6.728 -3.235 12.088 1.00 0.00 C ATOM 282 CE2 PHE A 16 -8.249 -4.025 10.360 1.00 0.00 C ATOM 283 CZ PHE A 16 -7.945 -3.810 11.715 1.00 0.00 C ATOM 0 H PHE A 16 -3.235 -2.798 10.487 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.248 -4.522 8.512 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.759 -1.566 9.063 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.579 -2.444 7.786 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.899 -2.380 11.392 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -7.543 -3.803 8.342 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.491 -3.091 13.132 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -9.187 -4.477 10.074 1.00 0.00 H new ATOM 0 HZ PHE A 16 -8.659 -4.092 12.475 1.00 0.00 H new ATOM 293 N ASN A 17 -1.953 -2.430 7.620 1.00 0.00 N ATOM 294 CA ASN A 17 -1.354 -1.550 6.610 1.00 0.00 C ATOM 295 C ASN A 17 -0.362 -2.334 5.763 1.00 0.00 C ATOM 296 O ASN A 17 -0.473 -2.394 4.540 1.00 0.00 O ATOM 297 CB ASN A 17 -0.761 -0.309 7.281 1.00 0.00 C ATOM 298 CG ASN A 17 -0.320 0.754 6.298 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.119 1.616 5.895 1.00 0.00 O ATOM 300 ND2 ASN A 17 0.894 0.592 5.763 1.00 0.00 N ATOM 0 H ASN A 17 -1.432 -2.481 8.496 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.116 -1.183 5.922 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.501 0.117 7.958 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.093 -0.607 7.889 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.196 1.189 4.993 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.519 -0.129 6.125 1.00 0.00 H new ATOM 307 N CYS A 18 0.534 -3.046 6.448 1.00 0.00 N ATOM 308 CA CYS A 18 1.446 -3.960 5.776 1.00 0.00 C ATOM 309 C CYS A 18 0.858 -5.369 5.736 1.00 0.00 C ATOM 310 O CYS A 18 1.235 -6.185 4.895 1.00 0.00 O ATOM 311 CB CYS A 18 2.832 -3.941 6.408 1.00 0.00 C ATOM 312 SG CYS A 18 2.866 -4.283 8.183 1.00 0.00 S ATOM 0 H CYS A 18 0.644 -3.005 7.461 1.00 0.00 H new ATOM 0 HA CYS A 18 1.569 -3.619 4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.457 -4.675 5.900 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.282 -2.964 6.233 1.00 0.00 H new ATOM 0 HG CYS A 18 3.259 -3.221 8.822 1.00 0.00 H new ATOM 317 N GLY A 19 0.218 -5.734 6.851 1.00 0.00 N ATOM 318 CA GLY A 19 -0.340 -7.071 6.993 1.00 0.00 C ATOM 319 C GLY A 19 0.535 -7.922 7.906 1.00 0.00 C ATOM 320 O GLY A 19 0.499 -9.151 7.859 1.00 0.00 O ATOM 0 H GLY A 19 0.077 -5.126 7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.349 -7.009 7.401 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.421 -7.543 6.014 1.00 0.00 H new ATOM 324 N LYS A 20 1.125 -7.257 8.899 1.00 0.00 N ATOM 325 CA LYS A 20 1.983 -7.938 9.858 1.00 0.00 C ATOM 326 C LYS A 20 1.434 -7.773 11.273 1.00 0.00 C ATOM 327 O LYS A 20 1.056 -6.671 11.676 1.00 0.00 O ATOM 328 CB LYS A 20 3.417 -7.408 9.818 1.00 0.00 C ATOM 329 CG LYS A 20 4.126 -7.638 8.483 1.00 0.00 C ATOM 330 CD LYS A 20 5.441 -8.381 8.626 1.00 0.00 C ATOM 331 CE LYS A 20 6.388 -7.779 9.584 1.00 0.00 C ATOM 332 NZ LYS A 20 7.430 -8.728 10.000 1.00 0.00 N ATOM 0 H LYS A 20 1.023 -6.254 9.057 1.00 0.00 H new ATOM 0 HA LYS A 20 1.996 -8.992 9.581 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.405 -6.339 10.032 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.993 -7.886 10.611 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.468 -8.201 7.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.310 -6.675 8.006 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.232 -9.405 8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.920 -8.436 7.648 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.855 -6.904 9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.843 -7.431 10.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.073 -8.264 10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.988 -9.552 10.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.967 -9.041 9.166 1.00 0.00 H new ATOM 346 N GLU A 21 1.667 -8.796 12.092 1.00 0.00 N ATOM 347 CA GLU A 21 1.399 -8.709 13.520 1.00 0.00 C ATOM 348 C GLU A 21 2.690 -8.473 14.293 1.00 0.00 C ATOM 349 O GLU A 21 3.707 -9.120 14.047 1.00 0.00 O ATOM 350 CB GLU A 21 0.729 -10.024 13.943 1.00 0.00 C ATOM 351 CG GLU A 21 1.427 -11.218 14.260 1.00 0.00 C ATOM 352 CD GLU A 21 1.784 -11.441 15.700 1.00 0.00 C ATOM 353 OE1 GLU A 21 0.793 -11.781 16.383 1.00 0.00 O ATOM 354 OE2 GLU A 21 2.921 -11.405 16.136 1.00 0.00 O ATOM 0 H GLU A 21 2.041 -9.695 11.788 1.00 0.00 H new ATOM 0 HA GLU A 21 0.741 -7.868 13.739 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.125 -9.786 14.819 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.039 -10.283 13.140 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.822 -12.062 13.927 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.348 -11.236 13.677 1.00 0.00 H new ATOM 361 N GLY A 22 2.667 -7.451 15.144 1.00 0.00 N ATOM 362 CA GLY A 22 3.868 -7.021 15.847 1.00 0.00 C ATOM 363 C GLY A 22 3.808 -5.529 16.144 1.00 0.00 C ATOM 364 O GLY A 22 4.058 -5.089 17.265 1.00 0.00 O ATOM 0 H GLY A 22 1.832 -6.908 15.362 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.971 -7.579 16.778 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.748 -7.242 15.244 1.00 0.00 H new ATOM 368 N HIS A 23 3.413 -4.761 15.132 1.00 0.00 N ATOM 369 CA HIS A 23 3.187 -3.332 15.308 1.00 0.00 C ATOM 370 C HIS A 23 1.792 -2.953 14.831 1.00 0.00 C ATOM 371 O HIS A 23 1.040 -3.784 14.326 1.00 0.00 O ATOM 372 CB HIS A 23 4.231 -2.449 14.574 1.00 0.00 C ATOM 373 CG HIS A 23 4.214 -2.667 13.086 1.00 0.00 C ATOM 374 ND1 HIS A 23 4.837 -3.716 12.458 1.00 0.00 N ATOM 375 CD2 HIS A 23 3.417 -2.092 12.148 1.00 0.00 C ATOM 376 CE1 HIS A 23 4.451 -3.757 11.192 1.00 0.00 C ATOM 377 NE2 HIS A 23 3.565 -2.807 10.988 1.00 0.00 N ATOM 0 H HIS A 23 3.244 -5.104 14.186 1.00 0.00 H new ATOM 0 HA HIS A 23 3.291 -3.141 16.376 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.031 -1.399 14.788 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.226 -2.669 14.960 1.00 0.00 H new ATOM 0 HD1 HIS A 23 5.493 -4.362 12.897 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.783 -1.229 12.290 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.806 -4.456 10.449 1.00 0.00 H new ATOM 385 N ILE A 24 1.404 -1.715 15.132 1.00 0.00 N ATOM 386 CA ILE A 24 0.109 -1.204 14.716 1.00 0.00 C ATOM 387 C ILE A 24 0.264 -0.196 13.585 1.00 0.00 C ATOM 388 O ILE A 24 1.339 0.353 13.354 1.00 0.00 O ATOM 389 CB ILE A 24 -0.650 -0.574 15.953 1.00 0.00 C ATOM 390 CG1 ILE A 24 0.243 0.515 16.590 1.00 0.00 C ATOM 391 CG2 ILE A 24 -1.120 -1.638 16.965 1.00 0.00 C ATOM 392 CD1 ILE A 24 1.318 -0.009 17.574 1.00 0.00 C ATOM 0 H ILE A 24 1.970 -1.052 15.662 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.490 -2.031 14.336 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.570 -0.105 15.603 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.741 1.067 15.793 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.395 1.224 17.118 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.634 -1.150 17.793 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.801 -2.332 16.473 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.257 -2.185 17.345 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.892 0.830 17.967 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.833 -0.534 18.397 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.987 -0.693 17.052 1.00 0.00 H new ATOM 404 N ALA A 25 -0.863 0.139 12.960 1.00 0.00 N ATOM 405 CA ALA A 25 -0.809 0.845 11.670 1.00 0.00 C ATOM 406 C ALA A 25 -0.744 2.346 11.893 1.00 0.00 C ATOM 407 O ALA A 25 -0.076 3.067 11.142 1.00 0.00 O ATOM 408 CB ALA A 25 -2.051 0.450 10.865 1.00 0.00 C ATOM 0 H ALA A 25 -1.801 -0.057 13.308 1.00 0.00 H new ATOM 0 HA ALA A 25 0.087 0.566 11.116 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.037 0.960 9.902 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.053 -0.628 10.705 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.947 0.737 11.415 1.00 0.00 H new ATOM 414 N LYS A 26 -1.182 2.770 13.077 1.00 0.00 N ATOM 415 CA LYS A 26 -0.923 4.122 13.557 1.00 0.00 C ATOM 416 C LYS A 26 0.575 4.371 13.670 1.00 0.00 C ATOM 417 O LYS A 26 1.045 5.503 13.579 1.00 0.00 O ATOM 418 CB LYS A 26 -1.574 4.372 14.920 1.00 0.00 C ATOM 419 CG LYS A 26 -2.984 4.956 14.835 1.00 0.00 C ATOM 420 CD LYS A 26 -3.752 4.853 16.140 1.00 0.00 C ATOM 421 CE LYS A 26 -4.714 5.945 16.378 1.00 0.00 C ATOM 422 NZ LYS A 26 -4.768 6.334 17.793 1.00 0.00 N ATOM 0 H LYS A 26 -1.720 2.192 13.723 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.358 4.809 12.831 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.613 3.432 15.471 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.944 5.052 15.494 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.920 6.003 14.540 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.539 4.438 14.052 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.289 3.905 16.156 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.039 4.829 16.964 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.437 6.810 15.775 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.705 5.632 16.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.456 7.104 17.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.057 5.516 18.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.829 6.657 18.100 1.00 0.00 H new ATOM 436 N ASN A 27 1.302 3.314 14.031 1.00 0.00 N ATOM 437 CA ASN A 27 2.751 3.387 14.116 1.00 0.00 C ATOM 438 C ASN A 27 3.395 3.225 12.743 1.00 0.00 C ATOM 439 O ASN A 27 4.614 3.383 12.602 1.00 0.00 O ATOM 440 CB ASN A 27 3.301 2.434 15.178 1.00 0.00 C ATOM 441 CG ASN A 27 4.075 3.142 16.273 1.00 0.00 C ATOM 442 OD1 ASN A 27 5.236 2.804 16.550 1.00 0.00 O ATOM 443 ND2 ASN A 27 3.447 4.145 16.886 1.00 0.00 N ATOM 0 H ASN A 27 0.909 2.403 14.267 1.00 0.00 H new ATOM 0 HA ASN A 27 3.027 4.386 14.455 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.474 1.882 15.625 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.950 1.702 14.698 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.922 4.672 17.618 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.491 4.385 16.623 1.00 0.00 H new ATOM 450 N CYS A 28 2.637 2.670 11.807 1.00 0.00 N ATOM 451 CA CYS A 28 3.222 2.049 10.612 1.00 0.00 C ATOM 452 C CYS A 28 3.463 3.107 9.544 1.00 0.00 C ATOM 453 O CYS A 28 2.520 3.682 8.998 1.00 0.00 O ATOM 454 CB CYS A 28 2.305 0.930 10.121 1.00 0.00 C ATOM 455 SG CYS A 28 3.001 -0.129 8.840 1.00 0.00 S ATOM 0 H CYS A 28 1.618 2.634 11.846 1.00 0.00 H new ATOM 0 HA CYS A 28 4.188 1.606 10.852 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.029 0.309 10.973 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.386 1.376 9.741 1.00 0.00 H new ATOM 0 HG CYS A 28 3.334 -1.274 9.357 1.00 0.00 H new ATOM 585 N CYS A 36 13.804 3.682 -9.117 1.00 0.00 N ATOM 586 CA CYS A 36 14.290 5.040 -9.331 1.00 0.00 C ATOM 587 C CYS A 36 14.174 5.852 -8.044 1.00 0.00 C ATOM 588 O CYS A 36 13.073 6.177 -7.599 1.00 0.00 O ATOM 589 CB CYS A 36 13.549 5.710 -10.486 1.00 0.00 C ATOM 590 SG CYS A 36 14.319 7.232 -11.091 1.00 0.00 S ATOM 0 HA CYS A 36 15.344 4.994 -9.606 1.00 0.00 H new ATOM 0 HB2 CYS A 36 13.474 5.003 -11.312 1.00 0.00 H new ATOM 0 HB3 CYS A 36 12.532 5.935 -10.166 1.00 0.00 H new ATOM 0 HG CYS A 36 13.845 7.520 -12.267 1.00 0.00 H new ATOM 595 N TRP A 37 15.308 6.417 -7.633 1.00 0.00 N ATOM 596 CA TRP A 37 15.348 7.276 -6.462 1.00 0.00 C ATOM 597 C TRP A 37 14.448 8.494 -6.642 1.00 0.00 C ATOM 598 O TRP A 37 14.190 9.231 -5.685 1.00 0.00 O ATOM 599 CB TRP A 37 16.786 7.663 -6.103 1.00 0.00 C ATOM 600 CG TRP A 37 17.767 6.544 -6.170 1.00 0.00 C ATOM 601 CD1 TRP A 37 18.600 6.232 -7.211 1.00 0.00 C ATOM 602 CD2 TRP A 37 17.891 5.465 -5.228 1.00 0.00 C ATOM 603 NE1 TRP A 37 19.278 5.065 -6.946 1.00 0.00 N ATOM 604 CE2 TRP A 37 18.861 4.575 -5.741 1.00 0.00 C ATOM 605 CE3 TRP A 37 17.288 5.191 -4.006 1.00 0.00 C ATOM 606 CZ2 TRP A 37 19.242 3.426 -5.063 1.00 0.00 C ATOM 607 CZ3 TRP A 37 17.665 4.047 -3.332 1.00 0.00 C ATOM 608 CH2 TRP A 37 18.621 3.177 -3.849 1.00 0.00 C ATOM 0 H TRP A 37 16.208 6.293 -8.096 1.00 0.00 H new ATOM 0 HA TRP A 37 14.954 6.712 -5.616 1.00 0.00 H new ATOM 0 HB2 TRP A 37 17.113 8.456 -6.776 1.00 0.00 H new ATOM 0 HB3 TRP A 37 16.796 8.077 -5.095 1.00 0.00 H new ATOM 0 HD1 TRP A 37 18.709 6.818 -8.111 1.00 0.00 H new ATOM 0 HE1 TRP A 37 19.978 4.635 -7.551 1.00 0.00 H new ATOM 0 HE3 TRP A 37 16.543 5.856 -3.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 19.989 2.756 -5.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 17.207 3.821 -2.380 1.00 0.00 H new ATOM 0 HH2 TRP A 37 18.884 2.290 -3.293 1.00 0.00 H new ATOM 619 N LYS A 38 14.301 8.893 -7.906 1.00 0.00 N ATOM 620 CA LYS A 38 13.620 10.136 -8.239 1.00 0.00 C ATOM 621 C LYS A 38 12.105 9.934 -8.187 1.00 0.00 C ATOM 622 O LYS A 38 11.398 10.682 -7.510 1.00 0.00 O ATOM 623 CB LYS A 38 13.996 10.617 -9.646 1.00 0.00 C ATOM 624 CG LYS A 38 13.390 11.966 -10.023 1.00 0.00 C ATOM 625 CD LYS A 38 14.126 13.144 -9.412 1.00 0.00 C ATOM 626 CE LYS A 38 13.900 13.331 -7.966 1.00 0.00 C ATOM 627 NZ LYS A 38 15.108 13.058 -7.178 1.00 0.00 N ATOM 0 H LYS A 38 14.645 8.371 -8.712 1.00 0.00 H new ATOM 0 HA LYS A 38 13.929 10.885 -7.510 1.00 0.00 H new ATOM 0 HB2 LYS A 38 15.082 10.685 -9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.675 9.870 -10.372 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.393 12.068 -11.108 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.348 11.991 -9.703 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.195 13.016 -9.585 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.825 14.053 -9.933 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.570 14.353 -7.780 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.097 12.672 -7.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.844 12.884 -6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.590 12.219 -7.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.747 13.877 -7.227 1.00 0.00 H new ATOM 641 N CYS A 39 11.611 9.140 -9.137 1.00 0.00 N ATOM 642 CA CYS A 39 10.183 9.091 -9.423 1.00 0.00 C ATOM 643 C CYS A 39 9.526 7.937 -8.679 1.00 0.00 C ATOM 644 O CYS A 39 8.334 7.959 -8.384 1.00 0.00 O ATOM 645 CB CYS A 39 9.914 9.037 -10.922 1.00 0.00 C ATOM 646 SG CYS A 39 10.715 7.673 -11.795 1.00 0.00 S ATOM 0 H CYS A 39 12.180 8.524 -9.719 1.00 0.00 H new ATOM 0 HA CYS A 39 9.731 10.014 -9.060 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.838 8.967 -11.080 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.241 9.976 -11.368 1.00 0.00 H new ATOM 0 HG CYS A 39 11.967 7.612 -11.449 1.00 0.00 H new ATOM 651 N GLY A 40 10.353 6.970 -8.285 1.00 0.00 N ATOM 652 CA GLY A 40 9.853 5.771 -7.627 1.00 0.00 C ATOM 653 C GLY A 40 9.717 4.630 -8.629 1.00 0.00 C ATOM 654 O GLY A 40 9.617 3.462 -8.252 1.00 0.00 O ATOM 0 H GLY A 40 11.365 6.995 -8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.531 5.480 -6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.886 5.977 -7.168 1.00 0.00 H new ATOM 658 N LYS A 41 9.446 5.008 -9.878 1.00 0.00 N ATOM 659 CA LYS A 41 9.246 4.031 -10.938 1.00 0.00 C ATOM 660 C LYS A 41 10.552 3.310 -11.252 1.00 0.00 C ATOM 661 O LYS A 41 11.621 3.701 -10.781 1.00 0.00 O ATOM 662 CB LYS A 41 8.716 4.681 -12.218 1.00 0.00 C ATOM 663 CG LYS A 41 7.781 3.782 -13.028 1.00 0.00 C ATOM 664 CD LYS A 41 7.905 3.987 -14.525 1.00 0.00 C ATOM 665 CE LYS A 41 7.788 2.755 -15.328 1.00 0.00 C ATOM 666 NZ LYS A 41 8.653 2.786 -16.515 1.00 0.00 N ATOM 0 H LYS A 41 9.361 5.980 -10.176 1.00 0.00 H new ATOM 0 HA LYS A 41 8.504 3.318 -10.578 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.187 5.597 -11.956 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.560 4.969 -12.844 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.995 2.740 -12.792 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.751 3.973 -12.726 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.135 4.689 -14.847 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.868 4.452 -14.736 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.049 1.895 -14.712 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.752 2.622 -15.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.540 1.902 -17.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.388 3.592 -17.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.645 2.887 -16.219 1.00 0.00 H new ATOM 680 N GLU A 42 10.423 2.148 -11.886 1.00 0.00 N ATOM 681 CA GLU A 42 11.559 1.259 -12.086 1.00 0.00 C ATOM 682 C GLU A 42 11.903 1.162 -13.568 1.00 0.00 C ATOM 683 O GLU A 42 11.026 0.973 -14.411 1.00 0.00 O ATOM 684 CB GLU A 42 11.178 -0.112 -11.512 1.00 0.00 C ATOM 685 CG GLU A 42 10.441 -0.308 -10.316 1.00 0.00 C ATOM 686 CD GLU A 42 8.945 -0.315 -10.426 1.00 0.00 C ATOM 687 OE1 GLU A 42 8.283 -1.302 -10.694 1.00 0.00 O ATOM 688 OE2 GLU A 42 8.456 0.828 -10.288 1.00 0.00 O ATOM 0 H GLU A 42 9.543 1.802 -12.269 1.00 0.00 H new ATOM 0 HA GLU A 42 12.444 1.641 -11.578 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.620 -0.623 -12.297 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.114 -0.655 -11.381 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.752 -1.257 -9.879 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.724 0.475 -9.612 1.00 0.00 H new ATOM 695 N GLY A 43 13.202 1.089 -13.847 1.00 0.00 N ATOM 696 CA GLY A 43 13.677 0.797 -15.192 1.00 0.00 C ATOM 697 C GLY A 43 14.396 2.007 -15.778 1.00 0.00 C ATOM 698 O GLY A 43 14.650 2.071 -16.982 1.00 0.00 O ATOM 0 H GLY A 43 13.942 1.228 -13.159 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.352 -0.058 -15.168 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.837 0.522 -15.829 1.00 0.00 H new ATOM 702 N HIS A 44 14.898 2.858 -14.887 1.00 0.00 N ATOM 703 CA HIS A 44 15.817 3.920 -15.283 1.00 0.00 C ATOM 704 C HIS A 44 16.446 4.559 -14.049 1.00 0.00 C ATOM 705 O HIS A 44 16.005 4.323 -12.923 1.00 0.00 O ATOM 706 CB HIS A 44 15.155 5.022 -16.146 1.00 0.00 C ATOM 707 CG HIS A 44 14.055 5.742 -15.417 1.00 0.00 C ATOM 708 ND1 HIS A 44 12.829 5.195 -15.138 1.00 0.00 N ATOM 709 CD2 HIS A 44 14.127 6.886 -14.684 1.00 0.00 C ATOM 710 CE1 HIS A 44 12.192 5.971 -14.273 1.00 0.00 C ATOM 711 NE2 HIS A 44 12.984 6.965 -13.929 1.00 0.00 N ATOM 0 H HIS A 44 14.685 2.833 -13.890 1.00 0.00 H new ATOM 0 HA HIS A 44 16.579 3.444 -15.901 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.913 5.742 -16.455 1.00 0.00 H new ATOM 0 HB3 HIS A 44 14.752 4.574 -17.054 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.465 4.328 -15.534 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.936 7.601 -14.695 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.187 5.814 -13.910 1.00 0.00 H new ATOM 719 N GLN A 45 17.317 5.534 -14.292 1.00 0.00 N ATOM 720 CA GLN A 45 17.789 6.417 -13.231 1.00 0.00 C ATOM 721 C GLN A 45 17.457 7.866 -13.559 1.00 0.00 C ATOM 722 O GLN A 45 17.095 8.199 -14.689 1.00 0.00 O ATOM 723 CB GLN A 45 19.283 6.243 -12.944 1.00 0.00 C ATOM 724 CG GLN A 45 19.659 6.498 -11.497 1.00 0.00 C ATOM 725 CD GLN A 45 20.550 7.704 -11.320 1.00 0.00 C ATOM 726 OE1 GLN A 45 20.673 8.555 -12.197 1.00 0.00 O ATOM 727 NE2 GLN A 45 21.100 7.828 -10.114 1.00 0.00 N ATOM 0 H GLN A 45 17.709 5.732 -15.212 1.00 0.00 H new ATOM 0 HA GLN A 45 17.264 6.135 -12.318 1.00 0.00 H new ATOM 0 HB2 GLN A 45 19.580 5.230 -13.214 1.00 0.00 H new ATOM 0 HB3 GLN A 45 19.848 6.922 -13.582 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.751 6.636 -10.911 1.00 0.00 H new ATOM 0 HG3 GLN A 45 20.165 5.618 -11.099 1.00 0.00 H new ATOM 0 HE21 GLN A 45 20.971 7.095 -9.417 1.00 0.00 H new ATOM 0 HE22 GLN A 45 21.651 8.656 -9.887 1.00 0.00 H new ATOM 736 N MET A 46 17.852 8.762 -12.651 1.00 0.00 N ATOM 737 CA MET A 46 17.432 10.157 -12.754 1.00 0.00 C ATOM 738 C MET A 46 17.955 10.783 -14.037 1.00 0.00 C ATOM 739 O MET A 46 17.255 11.531 -14.717 1.00 0.00 O ATOM 740 CB MET A 46 17.864 10.944 -11.516 1.00 0.00 C ATOM 741 CG MET A 46 16.845 11.969 -11.126 1.00 0.00 C ATOM 742 SD MET A 46 16.998 13.427 -12.215 1.00 0.00 S ATOM 743 CE MET A 46 15.335 14.103 -12.064 1.00 0.00 C ATOM 0 H MET A 46 18.450 8.551 -11.852 1.00 0.00 H new ATOM 0 HA MET A 46 16.343 10.191 -12.797 1.00 0.00 H new ATOM 0 HB2 MET A 46 18.024 10.256 -10.686 1.00 0.00 H new ATOM 0 HB3 MET A 46 18.817 11.435 -11.712 1.00 0.00 H new ATOM 0 HG2 MET A 46 15.843 11.548 -11.203 1.00 0.00 H new ATOM 0 HG3 MET A 46 16.988 12.262 -10.086 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.107 14.708 -12.942 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.616 13.287 -11.989 1.00 0.00 H new ATOM 0 HE3 MET A 46 15.274 14.723 -11.170 1.00 0.00 H new ATOM 753 N LYS A 47 19.205 10.463 -14.364 1.00 0.00 N ATOM 754 CA LYS A 47 19.891 11.128 -15.466 1.00 0.00 C ATOM 755 C LYS A 47 19.181 10.840 -16.784 1.00 0.00 C ATOM 756 O LYS A 47 19.180 11.665 -17.698 1.00 0.00 O ATOM 757 CB LYS A 47 21.352 10.693 -15.571 1.00 0.00 C ATOM 758 CG LYS A 47 22.329 11.851 -15.790 1.00 0.00 C ATOM 759 CD LYS A 47 22.419 12.785 -14.599 1.00 0.00 C ATOM 760 CE LYS A 47 22.548 14.213 -14.942 1.00 0.00 C ATOM 761 NZ LYS A 47 21.422 15.008 -14.435 1.00 0.00 N ATOM 0 H LYS A 47 19.759 9.753 -13.885 1.00 0.00 H new ATOM 0 HA LYS A 47 19.868 12.198 -15.261 1.00 0.00 H new ATOM 0 HB2 LYS A 47 21.630 10.163 -14.660 1.00 0.00 H new ATOM 0 HB3 LYS A 47 21.452 9.985 -16.394 1.00 0.00 H new ATOM 0 HG2 LYS A 47 23.319 11.448 -16.004 1.00 0.00 H new ATOM 0 HG3 LYS A 47 22.019 12.419 -16.667 1.00 0.00 H new ATOM 0 HD2 LYS A 47 21.529 12.653 -13.983 1.00 0.00 H new ATOM 0 HD3 LYS A 47 23.275 12.493 -13.990 1.00 0.00 H new ATOM 0 HE2 LYS A 47 23.480 14.601 -14.530 1.00 0.00 H new ATOM 0 HE3 LYS A 47 22.609 14.321 -16.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 21.554 16.005 -14.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 20.535 14.655 -14.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 21.379 14.927 -13.399 1.00 0.00 H new ATOM 775 N ASP A 48 18.360 9.791 -16.763 1.00 0.00 N ATOM 776 CA ASP A 48 17.550 9.437 -17.919 1.00 0.00 C ATOM 777 C ASP A 48 16.071 9.416 -17.549 1.00 0.00 C ATOM 778 O ASP A 48 15.246 8.844 -18.261 1.00 0.00 O ATOM 779 CB ASP A 48 18.046 8.154 -18.584 1.00 0.00 C ATOM 780 CG ASP A 48 19.519 8.196 -18.944 1.00 0.00 C ATOM 781 OD1 ASP A 48 19.979 9.127 -19.623 1.00 0.00 O ATOM 782 OD2 ASP A 48 20.207 7.218 -18.578 1.00 0.00 O ATOM 0 H ASP A 48 18.241 9.175 -15.959 1.00 0.00 H new ATOM 0 HA ASP A 48 17.662 10.209 -18.680 1.00 0.00 H new ATOM 0 HB2 ASP A 48 17.867 7.313 -17.914 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.463 7.972 -19.487 1.00 0.00 H new ATOM 787 N CYS A 49 15.721 10.272 -16.589 1.00 0.00 N ATOM 788 CA CYS A 49 14.340 10.369 -16.133 1.00 0.00 C ATOM 789 C CYS A 49 13.643 11.551 -16.793 1.00 0.00 C ATOM 790 O CYS A 49 14.128 12.680 -16.764 1.00 0.00 O ATOM 791 CB CYS A 49 14.272 10.456 -14.608 1.00 0.00 C ATOM 792 SG CYS A 49 12.642 10.096 -13.914 1.00 0.00 S ATOM 0 H CYS A 49 16.370 10.902 -16.117 1.00 0.00 H new ATOM 0 HA CYS A 49 13.813 9.462 -16.430 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.996 9.761 -14.183 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.572 11.457 -14.299 1.00 0.00 H new ATOM 0 HG CYS A 49 12.556 8.827 -13.644 1.00 0.00 H new