USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 180:sc= 0.0228 USER MOD Set 1.2: A 39 CYS SG : rot -119:sc= 0.686 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.813 K(o=0.43,f=-7.6) USER MOD Set 1.4: A 49 CYS SG : rot 46:sc= 0.532 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= 0.97 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.282 X(o=0.22,f=0.32) USER MOD Set 2.3: A 18 CYS SG : rot -47:sc= -0.0253 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.462 K(o=0.22,f=-5.3) USER MOD Set 2.5: A 28 CYS SG : rot 133:sc= 0.0163 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= -0.252 K(o=-0.25,f=-2.1!) 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= -0.0134 K(o=-0.013,f=-1.9!) USER MOD Single : A 46 MET CE :methyl 150:sc= -0.438 (180deg=-1.83!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.071 -7.611 -4.250 1.00 0.00 N ATOM 264 CA CYS A 15 -0.160 -6.482 -4.071 1.00 0.00 C ATOM 265 C CYS A 15 -0.522 -5.713 -2.807 1.00 0.00 C ATOM 266 O CYS A 15 -1.578 -5.083 -2.720 1.00 0.00 O ATOM 267 CB CYS A 15 -0.181 -5.593 -5.312 1.00 0.00 C ATOM 268 SG CYS A 15 1.100 -4.324 -5.378 1.00 0.00 S ATOM 0 HA CYS A 15 0.859 -6.849 -3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.086 -6.227 -6.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.154 -5.106 -5.373 1.00 0.00 H new ATOM 0 HG CYS A 15 1.130 -3.799 -6.567 1.00 0.00 H new ATOM 273 N PHE A 16 0.463 -5.587 -1.925 1.00 0.00 N ATOM 274 CA PHE A 16 0.284 -4.863 -0.674 1.00 0.00 C ATOM 275 C PHE A 16 0.166 -3.364 -0.924 1.00 0.00 C ATOM 276 O PHE A 16 -0.135 -2.600 0.004 1.00 0.00 O ATOM 277 CB PHE A 16 1.442 -5.127 0.328 1.00 0.00 C ATOM 278 CG PHE A 16 1.252 -4.441 1.647 1.00 0.00 C ATOM 279 CD1 PHE A 16 0.339 -4.870 2.611 1.00 0.00 C ATOM 280 CD2 PHE A 16 2.015 -3.295 1.890 1.00 0.00 C ATOM 281 CE1 PHE A 16 0.237 -4.209 3.839 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.930 -2.625 3.100 1.00 0.00 C ATOM 283 CZ PHE A 16 1.065 -3.101 4.088 1.00 0.00 C ATOM 0 H PHE A 16 1.396 -5.978 -2.055 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.641 -5.233 -0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.532 -6.201 0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.380 -4.793 -0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.295 -5.720 2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.680 -2.926 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.468 -4.545 4.585 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.527 -1.743 3.277 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.032 -2.614 5.051 1.00 0.00 H new ATOM 293 N ASN A 17 0.676 -2.921 -2.065 1.00 0.00 N ATOM 294 CA ASN A 17 1.095 -1.525 -2.233 1.00 0.00 C ATOM 295 C ASN A 17 -0.055 -0.704 -2.801 1.00 0.00 C ATOM 296 O ASN A 17 -0.487 0.282 -2.206 1.00 0.00 O ATOM 297 CB ASN A 17 2.380 -1.458 -3.061 1.00 0.00 C ATOM 298 CG ASN A 17 3.003 -0.078 -3.095 1.00 0.00 C ATOM 299 OD1 ASN A 17 3.900 0.232 -2.292 1.00 0.00 O ATOM 300 ND2 ASN A 17 2.392 0.822 -3.872 1.00 0.00 N ATOM 0 H ASN A 17 0.812 -3.503 -2.891 1.00 0.00 H new ATOM 0 HA ASN A 17 1.338 -1.080 -1.268 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.103 -2.165 -2.654 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.163 -1.776 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.657 1.805 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.660 0.525 -4.518 1.00 0.00 H new ATOM 307 N CYS A 18 -0.647 -1.219 -3.879 1.00 0.00 N ATOM 308 CA CYS A 18 -1.908 -0.682 -4.375 1.00 0.00 C ATOM 309 C CYS A 18 -3.085 -1.399 -3.727 1.00 0.00 C ATOM 310 O CYS A 18 -4.214 -0.910 -3.739 1.00 0.00 O ATOM 311 CB CYS A 18 -1.977 -0.714 -5.896 1.00 0.00 C ATOM 312 SG CYS A 18 -1.752 -2.342 -6.646 1.00 0.00 S ATOM 0 H CYS A 18 -0.275 -2.000 -4.419 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.965 0.369 -4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.944 -0.319 -6.208 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.216 -0.042 -6.292 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.720 -2.927 -6.113 1.00 0.00 H new ATOM 317 N GLY A 19 -2.848 -2.655 -3.353 1.00 0.00 N ATOM 318 CA GLY A 19 -3.888 -3.480 -2.758 1.00 0.00 C ATOM 319 C GLY A 19 -4.417 -4.487 -3.774 1.00 0.00 C ATOM 320 O GLY A 19 -4.990 -5.514 -3.408 1.00 0.00 O ATOM 0 H GLY A 19 -1.945 -3.120 -3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.491 -4.005 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.703 -2.849 -2.404 1.00 0.00 H new ATOM 324 N LYS A 20 -4.408 -4.076 -5.040 1.00 0.00 N ATOM 325 CA LYS A 20 -5.071 -4.835 -6.092 1.00 0.00 C ATOM 326 C LYS A 20 -4.363 -6.167 -6.313 1.00 0.00 C ATOM 327 O LYS A 20 -3.316 -6.433 -5.722 1.00 0.00 O ATOM 328 CB LYS A 20 -5.106 -4.064 -7.413 1.00 0.00 C ATOM 329 CG LYS A 20 -6.389 -3.260 -7.628 1.00 0.00 C ATOM 330 CD LYS A 20 -7.309 -3.872 -8.667 1.00 0.00 C ATOM 331 CE LYS A 20 -7.855 -2.916 -9.648 1.00 0.00 C ATOM 332 NZ LYS A 20 -7.285 -3.112 -10.987 1.00 0.00 N ATOM 0 H LYS A 20 -3.949 -3.223 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.096 -5.008 -5.765 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.254 -3.386 -7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.988 -4.768 -8.237 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.923 -3.180 -6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.129 -2.247 -7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.764 -4.649 -9.202 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.139 -4.360 -8.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.938 -3.026 -9.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.652 -1.899 -9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.697 -2.419 -11.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.254 -2.982 -10.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.500 -4.074 -11.319 1.00 0.00 H new ATOM 346 N GLU A 21 -5.053 -7.070 -7.005 1.00 0.00 N ATOM 347 CA GLU A 21 -4.592 -8.446 -7.133 1.00 0.00 C ATOM 348 C GLU A 21 -4.002 -8.681 -8.520 1.00 0.00 C ATOM 349 O GLU A 21 -4.660 -8.453 -9.535 1.00 0.00 O ATOM 350 CB GLU A 21 -5.797 -9.361 -6.879 1.00 0.00 C ATOM 351 CG GLU A 21 -6.818 -9.631 -7.826 1.00 0.00 C ATOM 352 CD GLU A 21 -7.804 -8.535 -8.103 1.00 0.00 C ATOM 353 OE1 GLU A 21 -7.643 -7.667 -8.943 1.00 0.00 O ATOM 354 OE2 GLU A 21 -8.848 -8.658 -7.427 1.00 0.00 O ATOM 0 H GLU A 21 -5.931 -6.872 -7.484 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.804 -8.660 -6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.385 -10.330 -6.596 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.300 -8.959 -6.000 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.342 -9.903 -8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.372 -10.506 -7.485 1.00 0.00 H new ATOM 361 N GLY A 22 -2.826 -9.304 -8.543 1.00 0.00 N ATOM 362 CA GLY A 22 -2.269 -9.826 -9.786 1.00 0.00 C ATOM 363 C GLY A 22 -0.931 -9.160 -10.091 1.00 0.00 C ATOM 364 O GLY A 22 -0.417 -9.262 -11.207 1.00 0.00 O ATOM 0 H GLY A 22 -2.244 -9.459 -7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.136 -10.905 -9.707 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.965 -9.650 -10.606 1.00 0.00 H new ATOM 368 N HIS A 23 -0.275 -8.681 -9.036 1.00 0.00 N ATOM 369 CA HIS A 23 1.141 -8.331 -9.116 1.00 0.00 C ATOM 370 C HIS A 23 1.688 -8.022 -7.729 1.00 0.00 C ATOM 371 O HIS A 23 0.989 -8.160 -6.725 1.00 0.00 O ATOM 372 CB HIS A 23 1.433 -7.146 -10.067 1.00 0.00 C ATOM 373 CG HIS A 23 0.813 -5.858 -9.606 1.00 0.00 C ATOM 374 ND1 HIS A 23 -0.496 -5.513 -9.821 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.304 -4.936 -8.736 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.784 -4.432 -9.111 1.00 0.00 C ATOM 377 NE2 HIS A 23 0.274 -4.092 -8.406 1.00 0.00 N ATOM 0 H HIS A 23 -0.698 -8.527 -8.121 1.00 0.00 H new ATOM 0 HA HIS A 23 1.644 -9.202 -9.535 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.511 -7.013 -10.153 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.061 -7.386 -11.063 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.145 -6.010 -10.431 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.319 -4.878 -8.371 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.732 -3.915 -9.111 1.00 0.00 H new ATOM 385 N ILE A 24 2.993 -7.770 -7.673 1.00 0.00 N ATOM 386 CA ILE A 24 3.676 -7.570 -6.403 1.00 0.00 C ATOM 387 C ILE A 24 4.145 -6.127 -6.269 1.00 0.00 C ATOM 388 O ILE A 24 4.199 -5.375 -7.238 1.00 0.00 O ATOM 389 CB ILE A 24 4.870 -8.589 -6.258 1.00 0.00 C ATOM 390 CG1 ILE A 24 5.881 -8.354 -7.410 1.00 0.00 C ATOM 391 CG2 ILE A 24 4.397 -10.056 -6.187 1.00 0.00 C ATOM 392 CD1 ILE A 24 7.355 -8.235 -6.954 1.00 0.00 C ATOM 0 H ILE A 24 3.596 -7.700 -8.493 1.00 0.00 H new ATOM 0 HA ILE A 24 2.976 -7.762 -5.590 1.00 0.00 H new ATOM 0 HB ILE A 24 5.367 -8.405 -5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.799 -9.175 -8.122 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.603 -7.443 -7.941 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.261 -10.713 -6.088 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.742 -10.186 -5.326 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.853 -10.307 -7.098 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.993 -8.072 -7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.457 -7.395 -6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.656 -9.154 -6.451 1.00 0.00 H new ATOM 404 N ALA A 25 4.537 -5.764 -5.050 1.00 0.00 N ATOM 405 CA ALA A 25 4.683 -4.339 -4.712 1.00 0.00 C ATOM 406 C ALA A 25 6.037 -3.827 -5.169 1.00 0.00 C ATOM 407 O ALA A 25 6.147 -2.715 -5.699 1.00 0.00 O ATOM 408 CB ALA A 25 4.512 -4.199 -3.195 1.00 0.00 C ATOM 0 H ALA A 25 4.756 -6.412 -4.294 1.00 0.00 H new ATOM 0 HA ALA A 25 3.927 -3.741 -5.221 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.615 -3.151 -2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.524 -4.557 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.275 -4.789 -2.687 1.00 0.00 H new ATOM 414 N LYS A 26 7.005 -4.740 -5.229 1.00 0.00 N ATOM 415 CA LYS A 26 8.296 -4.455 -5.837 1.00 0.00 C ATOM 416 C LYS A 26 8.127 -4.082 -7.306 1.00 0.00 C ATOM 417 O LYS A 26 9.044 -3.548 -7.932 1.00 0.00 O ATOM 418 CB LYS A 26 9.249 -5.648 -5.734 1.00 0.00 C ATOM 419 CG LYS A 26 10.715 -5.254 -5.545 1.00 0.00 C ATOM 420 CD LYS A 26 11.069 -4.948 -4.103 1.00 0.00 C ATOM 421 CE LYS A 26 12.277 -5.631 -3.605 1.00 0.00 C ATOM 422 NZ LYS A 26 12.227 -5.856 -2.155 1.00 0.00 N ATOM 0 H LYS A 26 6.915 -5.687 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 26 8.726 -3.617 -5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.941 -6.276 -4.898 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.159 -6.252 -6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.351 -6.062 -5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.932 -4.380 -6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.208 -3.872 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.226 -5.224 -3.470 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.389 -6.587 -4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.156 -5.035 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.096 -6.338 -1.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.147 -4.942 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.403 -6.447 -1.924 1.00 0.00 H new ATOM 436 N ASN A 27 7.063 -4.613 -7.904 1.00 0.00 N ATOM 437 CA ASN A 27 6.837 -4.464 -9.333 1.00 0.00 C ATOM 438 C ASN A 27 5.683 -3.505 -9.597 1.00 0.00 C ATOM 439 O ASN A 27 4.950 -3.641 -10.575 1.00 0.00 O ATOM 440 CB ASN A 27 6.695 -5.819 -10.025 1.00 0.00 C ATOM 441 CG ASN A 27 6.909 -5.750 -11.526 1.00 0.00 C ATOM 442 OD1 ASN A 27 6.842 -4.668 -12.127 1.00 0.00 O ATOM 443 ND2 ASN A 27 7.129 -6.910 -12.145 1.00 0.00 N ATOM 0 H ASN A 27 6.345 -5.150 -7.418 1.00 0.00 H new ATOM 0 HA ASN A 27 7.718 -4.008 -9.785 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.413 -6.517 -9.594 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.701 -6.220 -9.824 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.251 -6.933 -13.157 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.176 -7.775 -11.606 1.00 0.00 H new ATOM 450 N CYS A 28 5.502 -2.563 -8.675 1.00 0.00 N ATOM 451 CA CYS A 28 4.287 -1.743 -8.669 1.00 0.00 C ATOM 452 C CYS A 28 4.603 -0.343 -9.175 1.00 0.00 C ATOM 453 O CYS A 28 5.537 0.309 -8.712 1.00 0.00 O ATOM 454 CB CYS A 28 3.680 -1.723 -7.266 1.00 0.00 C ATOM 455 SG CYS A 28 2.018 -1.029 -7.167 1.00 0.00 S ATOM 0 H CYS A 28 6.167 -2.348 -7.932 1.00 0.00 H new ATOM 0 HA CYS A 28 3.547 -2.176 -9.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.656 -2.743 -6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.336 -1.151 -6.610 1.00 0.00 H new ATOM 0 HG CYS A 28 1.261 -1.814 -6.460 1.00 0.00 H new ATOM 585 N CYS A 36 -3.502 16.564 3.650 1.00 0.00 N ATOM 586 CA CYS A 36 -2.991 17.463 4.676 1.00 0.00 C ATOM 587 C CYS A 36 -4.120 17.917 5.596 1.00 0.00 C ATOM 588 O CYS A 36 -4.906 18.798 5.241 1.00 0.00 O ATOM 589 CB CYS A 36 -2.265 18.655 4.052 1.00 0.00 C ATOM 590 SG CYS A 36 -1.193 19.557 5.196 1.00 0.00 S ATOM 0 HA CYS A 36 -2.263 16.919 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.665 18.302 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.005 19.344 3.646 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.618 20.539 4.568 1.00 0.00 H new ATOM 595 N TRP A 37 -3.969 17.574 6.877 1.00 0.00 N ATOM 596 CA TRP A 37 -4.963 17.944 7.875 1.00 0.00 C ATOM 597 C TRP A 37 -4.530 19.205 8.616 1.00 0.00 C ATOM 598 O TRP A 37 -5.056 19.524 9.683 1.00 0.00 O ATOM 599 CB TRP A 37 -5.256 16.781 8.825 1.00 0.00 C ATOM 600 CG TRP A 37 -6.677 16.659 9.249 1.00 0.00 C ATOM 601 CD1 TRP A 37 -7.774 16.484 8.451 1.00 0.00 C ATOM 602 CD2 TRP A 37 -7.171 16.697 10.598 1.00 0.00 C ATOM 603 NE1 TRP A 37 -8.912 16.388 9.217 1.00 0.00 N ATOM 604 CE2 TRP A 37 -8.571 16.517 10.533 1.00 0.00 C ATOM 605 CE3 TRP A 37 -6.557 16.855 11.836 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -9.365 16.482 11.670 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -7.347 16.822 12.967 1.00 0.00 C ATOM 608 CH2 TRP A 37 -8.725 16.636 12.890 1.00 0.00 C ATOM 0 H TRP A 37 -3.175 17.046 7.241 1.00 0.00 H new ATOM 0 HA TRP A 37 -5.900 18.171 7.366 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.956 15.852 8.341 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.635 16.892 9.714 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -7.750 16.429 7.373 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -9.857 16.244 8.860 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.489 17.000 11.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.434 16.341 11.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.885 16.943 13.936 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -9.307 16.611 13.799 1.00 0.00 H new ATOM 619 N LYS A 38 -3.805 20.056 7.892 1.00 0.00 N ATOM 620 CA LYS A 38 -3.395 21.349 8.422 1.00 0.00 C ATOM 621 C LYS A 38 -4.045 22.474 7.618 1.00 0.00 C ATOM 622 O LYS A 38 -5.034 23.065 8.052 1.00 0.00 O ATOM 623 CB LYS A 38 -1.873 21.522 8.358 1.00 0.00 C ATOM 624 CG LYS A 38 -1.374 22.841 8.941 1.00 0.00 C ATOM 625 CD LYS A 38 -1.291 23.958 7.917 1.00 0.00 C ATOM 626 CE LYS A 38 -1.597 25.301 8.445 1.00 0.00 C ATOM 627 NZ LYS A 38 -2.132 26.193 7.408 1.00 0.00 N ATOM 0 H LYS A 38 -3.491 19.871 6.939 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.714 21.392 9.463 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.401 20.698 8.893 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.553 21.452 7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.038 23.147 9.749 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.388 22.686 9.380 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.287 23.969 7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.980 23.737 7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.319 25.215 9.257 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.693 25.739 8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.333 27.126 7.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.433 26.297 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.009 25.789 7.022 1.00 0.00 H new ATOM 641 N CYS A 39 -3.698 22.507 6.331 1.00 0.00 N ATOM 642 CA CYS A 39 -4.331 23.426 5.397 1.00 0.00 C ATOM 643 C CYS A 39 -5.652 22.858 4.897 1.00 0.00 C ATOM 644 O CYS A 39 -6.591 23.590 4.594 1.00 0.00 O ATOM 645 CB CYS A 39 -3.393 23.782 4.246 1.00 0.00 C ATOM 646 SG CYS A 39 -2.732 22.365 3.338 1.00 0.00 S ATOM 0 H CYS A 39 -2.984 21.908 5.917 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.549 24.353 5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.927 24.426 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.560 24.363 4.642 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.436 22.354 3.435 1.00 0.00 H new ATOM 651 N GLY A 40 -5.692 21.535 4.769 1.00 0.00 N ATOM 652 CA GLY A 40 -6.884 20.852 4.291 1.00 0.00 C ATOM 653 C GLY A 40 -6.624 20.208 2.934 1.00 0.00 C ATOM 654 O GLY A 40 -7.391 19.359 2.478 1.00 0.00 O ATOM 0 H GLY A 40 -4.911 20.917 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.186 20.090 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.709 21.560 4.212 1.00 0.00 H new ATOM 658 N LYS A 41 -5.662 20.774 2.211 1.00 0.00 N ATOM 659 CA LYS A 41 -5.435 20.407 0.820 1.00 0.00 C ATOM 660 C LYS A 41 -4.994 18.951 0.720 1.00 0.00 C ATOM 661 O LYS A 41 -4.603 18.337 1.713 1.00 0.00 O ATOM 662 CB LYS A 41 -4.376 21.294 0.162 1.00 0.00 C ATOM 663 CG LYS A 41 -4.320 21.164 -1.361 1.00 0.00 C ATOM 664 CD LYS A 41 -4.241 22.502 -2.071 1.00 0.00 C ATOM 665 CE LYS A 41 -3.147 23.379 -1.616 1.00 0.00 C ATOM 666 NZ LYS A 41 -2.313 23.846 -2.731 1.00 0.00 N ATOM 0 H LYS A 41 -5.028 21.489 2.567 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.379 20.548 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.575 22.334 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.399 21.044 0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.454 20.562 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.204 20.628 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.124 22.324 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.188 23.025 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.566 24.238 -1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.526 22.841 -0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.557 24.459 -2.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.892 23.028 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.899 24.382 -3.402 1.00 0.00 H new ATOM 680 N GLU A 42 -5.240 18.360 -0.446 1.00 0.00 N ATOM 681 CA GLU A 42 -5.072 16.923 -0.622 1.00 0.00 C ATOM 682 C GLU A 42 -3.809 16.630 -1.424 1.00 0.00 C ATOM 683 O GLU A 42 -3.758 15.676 -2.200 1.00 0.00 O ATOM 684 CB GLU A 42 -6.323 16.398 -1.339 1.00 0.00 C ATOM 685 CG GLU A 42 -7.009 17.088 -2.371 1.00 0.00 C ATOM 686 CD GLU A 42 -8.225 16.425 -2.947 1.00 0.00 C ATOM 687 OE1 GLU A 42 -9.122 15.941 -2.279 1.00 0.00 O ATOM 688 OE2 GLU A 42 -8.241 16.470 -4.196 1.00 0.00 O ATOM 0 H GLU A 42 -5.556 18.854 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.959 16.425 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.047 15.429 -1.756 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.061 16.211 -0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.306 18.063 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.305 17.267 -3.184 1.00 0.00 H new ATOM 695 N GLY A 43 -2.865 17.565 -1.363 1.00 0.00 N ATOM 696 CA GLY A 43 -1.694 17.522 -2.229 1.00 0.00 C ATOM 697 C GLY A 43 -0.477 17.028 -1.455 1.00 0.00 C ATOM 698 O GLY A 43 0.255 16.153 -1.919 1.00 0.00 O ATOM 0 H GLY A 43 -2.889 18.360 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.885 16.864 -3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.497 18.515 -2.634 1.00 0.00 H new ATOM 702 N HIS A 44 -0.161 17.739 -0.376 1.00 0.00 N ATOM 703 CA HIS A 44 1.096 17.530 0.331 1.00 0.00 C ATOM 704 C HIS A 44 0.838 16.944 1.713 1.00 0.00 C ATOM 705 O HIS A 44 -0.303 16.835 2.158 1.00 0.00 O ATOM 706 CB HIS A 44 1.942 18.822 0.480 1.00 0.00 C ATOM 707 CG HIS A 44 1.203 19.915 1.187 1.00 0.00 C ATOM 708 ND1 HIS A 44 0.867 21.116 0.616 1.00 0.00 N ATOM 709 CD2 HIS A 44 0.707 19.948 2.450 1.00 0.00 C ATOM 710 CE1 HIS A 44 0.188 21.838 1.495 1.00 0.00 C ATOM 711 NE2 HIS A 44 0.087 21.158 2.615 1.00 0.00 N ATOM 0 H HIS A 44 -0.757 18.463 0.026 1.00 0.00 H new ATOM 0 HA HIS A 44 1.670 16.833 -0.280 1.00 0.00 H new ATOM 0 HB2 HIS A 44 2.856 18.592 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.242 19.171 -0.508 1.00 0.00 H new ATOM 0 HD1 HIS A 44 1.102 21.407 -0.333 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.787 19.164 3.189 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.216 22.824 1.320 1.00 0.00 H new ATOM 719 N GLN A 45 1.925 16.664 2.426 1.00 0.00 N ATOM 720 CA GLN A 45 1.835 16.231 3.814 1.00 0.00 C ATOM 721 C GLN A 45 2.176 17.380 4.754 1.00 0.00 C ATOM 722 O GLN A 45 2.620 18.444 4.324 1.00 0.00 O ATOM 723 CB GLN A 45 2.705 15.004 4.105 1.00 0.00 C ATOM 724 CG GLN A 45 1.918 13.794 4.567 1.00 0.00 C ATOM 725 CD GLN A 45 2.282 13.349 5.963 1.00 0.00 C ATOM 726 OE1 GLN A 45 2.098 14.067 6.942 1.00 0.00 O ATOM 727 NE2 GLN A 45 2.930 12.188 6.034 1.00 0.00 N ATOM 0 H GLN A 45 2.877 16.730 2.065 1.00 0.00 H new ATOM 0 HA GLN A 45 0.803 15.928 3.990 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.261 14.742 3.205 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.438 15.263 4.869 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.853 14.025 4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.088 12.971 3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.059 11.624 5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.297 11.863 6.928 1.00 0.00 H new ATOM 736 N MET A 46 1.821 17.202 6.024 1.00 0.00 N ATOM 737 CA MET A 46 1.949 18.270 7.005 1.00 0.00 C ATOM 738 C MET A 46 3.414 18.648 7.192 1.00 0.00 C ATOM 739 O MET A 46 3.786 19.817 7.082 1.00 0.00 O ATOM 740 CB MET A 46 1.289 17.883 8.327 1.00 0.00 C ATOM 741 CG MET A 46 -0.205 17.762 8.168 1.00 0.00 C ATOM 742 SD MET A 46 -0.880 17.175 9.764 1.00 0.00 S ATOM 743 CE MET A 46 -0.248 18.460 10.857 1.00 0.00 C ATOM 0 H MET A 46 1.444 16.330 6.395 1.00 0.00 H new ATOM 0 HA MET A 46 1.424 19.149 6.631 1.00 0.00 H new ATOM 0 HB2 MET A 46 1.699 16.936 8.679 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.518 18.632 9.085 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.641 18.724 7.897 1.00 0.00 H new ATOM 0 HG3 MET A 46 -0.450 17.064 7.368 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.934 18.596 11.693 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.732 18.167 11.235 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.159 19.396 10.305 1.00 0.00 H new ATOM 753 N LYS A 47 4.260 17.624 7.252 1.00 0.00 N ATOM 754 CA LYS A 47 5.701 17.828 7.299 1.00 0.00 C ATOM 755 C LYS A 47 6.187 18.507 6.027 1.00 0.00 C ATOM 756 O LYS A 47 7.207 19.193 6.015 1.00 0.00 O ATOM 757 CB LYS A 47 6.455 16.507 7.480 1.00 0.00 C ATOM 758 CG LYS A 47 6.583 16.064 8.937 1.00 0.00 C ATOM 759 CD LYS A 47 7.593 14.950 9.137 1.00 0.00 C ATOM 760 CE LYS A 47 7.462 14.219 10.411 1.00 0.00 C ATOM 761 NZ LYS A 47 8.044 12.873 10.339 1.00 0.00 N ATOM 0 H LYS A 47 3.971 16.646 7.269 1.00 0.00 H new ATOM 0 HA LYS A 47 5.905 18.466 8.159 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.943 15.727 6.917 1.00 0.00 H new ATOM 0 HB3 LYS A 47 7.452 16.607 7.052 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.871 16.921 9.546 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.609 15.731 9.296 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.498 14.240 8.315 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.596 15.373 9.078 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.952 14.783 11.204 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.408 14.144 10.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.929 12.396 11.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.559 12.324 9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.056 12.944 10.110 1.00 0.00 H new ATOM 775 N ASP A 48 5.461 18.265 4.938 1.00 0.00 N ATOM 776 CA ASP A 48 5.783 18.881 3.659 1.00 0.00 C ATOM 777 C ASP A 48 4.759 19.957 3.314 1.00 0.00 C ATOM 778 O ASP A 48 4.670 20.403 2.170 1.00 0.00 O ATOM 779 CB ASP A 48 5.983 17.834 2.565 1.00 0.00 C ATOM 780 CG ASP A 48 7.261 18.033 1.772 1.00 0.00 C ATOM 781 OD1 ASP A 48 8.236 18.612 2.274 1.00 0.00 O ATOM 782 OD2 ASP A 48 7.277 17.551 0.619 1.00 0.00 O ATOM 0 H ASP A 48 4.649 17.648 4.918 1.00 0.00 H new ATOM 0 HA ASP A 48 6.744 19.389 3.740 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.995 16.843 3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.132 17.863 1.884 1.00 0.00 H new ATOM 787 N CYS A 49 4.180 20.541 4.360 1.00 0.00 N ATOM 788 CA CYS A 49 3.262 21.658 4.198 1.00 0.00 C ATOM 789 C CYS A 49 4.028 22.935 3.873 1.00 0.00 C ATOM 790 O CYS A 49 4.922 23.348 4.607 1.00 0.00 O ATOM 791 CB CYS A 49 2.381 21.831 5.435 1.00 0.00 C ATOM 792 SG CYS A 49 0.948 22.906 5.189 1.00 0.00 S ATOM 0 H CYS A 49 4.332 20.257 5.328 1.00 0.00 H new ATOM 0 HA CYS A 49 2.601 21.441 3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.032 20.850 5.758 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.988 22.236 6.245 1.00 0.00 H new ATOM 0 HG CYS A 49 0.361 22.597 4.071 1.00 0.00 H new