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 -176:sc= 0.482 USER MOD Set 1.2: A 39 CYS SG : rot -114:sc= 0.422 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 1.01 K(o=3.2,f=-7.1) USER MOD Set 1.4: A 49 CYS SG : rot 103:sc= 1.24 USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 0.899 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0817 X(o=0.81,f=0.49) USER MOD Set 2.3: A 18 CYS SG : rot -51:sc= 0.0574 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.115 K(o=0.81,f=-5.3) USER MOD Set 2.5: A 28 CYS SG : rot 85:sc= 0.0546 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= -0.0201 X(o=-0.02,f=-0.039) USER MOD Single : A 38 LYS NZ :NH3+ 157:sc= -0.0572 (180deg=-0.374) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.37) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -2.972 -6.259 -4.812 1.00 0.00 N ATOM 264 CA CYS A 15 -3.193 -5.331 -3.698 1.00 0.00 C ATOM 265 C CYS A 15 -4.221 -4.279 -4.099 1.00 0.00 C ATOM 266 O CYS A 15 -3.922 -3.368 -4.876 1.00 0.00 O ATOM 267 CB CYS A 15 -1.870 -4.705 -3.267 1.00 0.00 C ATOM 268 SG CYS A 15 -1.927 -3.779 -1.718 1.00 0.00 S ATOM 0 HA CYS A 15 -3.591 -5.873 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.126 -5.496 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.527 -4.038 -4.058 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.722 -3.435 -1.374 1.00 0.00 H new ATOM 273 N PHE A 16 -5.284 -4.199 -3.293 1.00 0.00 N ATOM 274 CA PHE A 16 -6.346 -3.239 -3.537 1.00 0.00 C ATOM 275 C PHE A 16 -5.885 -1.814 -3.248 1.00 0.00 C ATOM 276 O PHE A 16 -6.623 -0.856 -3.512 1.00 0.00 O ATOM 277 CB PHE A 16 -7.635 -3.520 -2.718 1.00 0.00 C ATOM 278 CG PHE A 16 -8.474 -4.603 -3.333 1.00 0.00 C ATOM 279 CD1 PHE A 16 -9.450 -4.360 -4.300 1.00 0.00 C ATOM 280 CD2 PHE A 16 -8.234 -5.914 -2.916 1.00 0.00 C ATOM 281 CE1 PHE A 16 -10.156 -5.419 -4.879 1.00 0.00 C ATOM 282 CE2 PHE A 16 -8.922 -6.978 -3.476 1.00 0.00 C ATOM 283 CZ PHE A 16 -9.858 -6.735 -4.484 1.00 0.00 C ATOM 0 H PHE A 16 -5.425 -4.788 -2.472 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.589 -3.349 -4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.363 -3.807 -1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.223 -2.605 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.662 -3.346 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -7.501 -6.101 -2.145 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.919 -5.229 -5.619 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.736 -7.986 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 16 -10.357 -7.564 -4.964 1.00 0.00 H new ATOM 293 N ASN A 17 -4.823 -1.694 -2.462 1.00 0.00 N ATOM 294 CA ASN A 17 -4.559 -0.463 -1.706 1.00 0.00 C ATOM 295 C ASN A 17 -3.647 0.453 -2.509 1.00 0.00 C ATOM 296 O ASN A 17 -3.975 1.606 -2.779 1.00 0.00 O ATOM 297 CB ASN A 17 -4.032 -0.807 -0.311 1.00 0.00 C ATOM 298 CG ASN A 17 -3.944 0.390 0.611 1.00 0.00 C ATOM 299 OD1 ASN A 17 -4.896 0.693 1.350 1.00 0.00 O ATOM 300 ND2 ASN A 17 -2.873 1.173 0.460 1.00 0.00 N ATOM 0 H ASN A 17 -4.128 -2.429 -2.327 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.482 0.094 -1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.682 -1.557 0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.044 -1.257 -0.405 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.814 2.059 0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.114 0.885 -0.157 1.00 0.00 H new ATOM 307 N CYS A 18 -2.535 -0.115 -2.974 1.00 0.00 N ATOM 308 CA CYS A 18 -1.651 0.593 -3.890 1.00 0.00 C ATOM 309 C CYS A 18 -2.050 0.321 -5.336 1.00 0.00 C ATOM 310 O CYS A 18 -1.712 1.082 -6.242 1.00 0.00 O ATOM 311 CB CYS A 18 -0.187 0.262 -3.627 1.00 0.00 C ATOM 312 SG CYS A 18 0.221 -1.498 -3.684 1.00 0.00 S ATOM 0 H CYS A 18 -2.229 -1.057 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.763 1.662 -3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.426 0.785 -4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.087 0.652 -2.647 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.606 -2.160 -2.930 1.00 0.00 H new ATOM 317 N GLY A 19 -2.537 -0.899 -5.565 1.00 0.00 N ATOM 318 CA GLY A 19 -2.923 -1.320 -6.904 1.00 0.00 C ATOM 319 C GLY A 19 -1.980 -2.405 -7.414 1.00 0.00 C ATOM 320 O GLY A 19 -2.319 -3.158 -8.329 1.00 0.00 O ATOM 0 H GLY A 19 -2.671 -1.606 -4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.946 -1.695 -6.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.904 -0.465 -7.580 1.00 0.00 H new ATOM 324 N LYS A 20 -0.729 -2.327 -6.969 1.00 0.00 N ATOM 325 CA LYS A 20 0.331 -3.156 -7.526 1.00 0.00 C ATOM 326 C LYS A 20 0.035 -4.632 -7.283 1.00 0.00 C ATOM 327 O LYS A 20 -0.782 -4.981 -6.430 1.00 0.00 O ATOM 328 CB LYS A 20 1.695 -2.815 -6.922 1.00 0.00 C ATOM 329 CG LYS A 20 2.342 -1.564 -7.518 1.00 0.00 C ATOM 330 CD LYS A 20 3.686 -1.838 -8.164 1.00 0.00 C ATOM 331 CE LYS A 20 4.599 -0.680 -8.204 1.00 0.00 C ATOM 332 NZ LYS A 20 5.999 -1.086 -8.380 1.00 0.00 N ATOM 0 H LYS A 20 -0.426 -1.698 -6.225 1.00 0.00 H new ATOM 0 HA LYS A 20 0.366 -2.955 -8.597 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.581 -2.676 -5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.366 -3.662 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.670 -1.134 -8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.469 -0.819 -6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.174 -2.650 -7.625 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.519 -2.187 -9.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.309 -0.018 -9.020 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.501 -0.109 -7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.605 -0.241 -8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.285 -1.697 -7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.099 -1.608 -9.274 1.00 0.00 H new ATOM 346 N GLU A 21 0.908 -5.477 -7.829 1.00 0.00 N ATOM 347 CA GLU A 21 0.817 -6.912 -7.609 1.00 0.00 C ATOM 348 C GLU A 21 2.008 -7.403 -6.791 1.00 0.00 C ATOM 349 O GLU A 21 3.159 -7.104 -7.110 1.00 0.00 O ATOM 350 CB GLU A 21 0.773 -7.589 -8.986 1.00 0.00 C ATOM 351 CG GLU A 21 1.914 -7.883 -9.776 1.00 0.00 C ATOM 352 CD GLU A 21 2.199 -9.328 -10.057 1.00 0.00 C ATOM 353 OE1 GLU A 21 1.841 -10.248 -9.342 1.00 0.00 O ATOM 354 OE2 GLU A 21 2.876 -9.483 -11.096 1.00 0.00 O ATOM 0 H GLU A 21 1.684 -5.189 -8.425 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.082 -7.159 -7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.256 -8.537 -8.839 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.129 -6.967 -9.607 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.806 -7.368 -10.731 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.787 -7.457 -9.281 1.00 0.00 H new ATOM 361 N GLY A 22 1.727 -8.322 -5.870 1.00 0.00 N ATOM 362 CA GLY A 22 2.783 -9.068 -5.195 1.00 0.00 C ATOM 363 C GLY A 22 2.771 -8.769 -3.699 1.00 0.00 C ATOM 364 O GLY A 22 3.724 -9.088 -2.985 1.00 0.00 O ATOM 0 H GLY A 22 0.781 -8.566 -5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.645 -10.137 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.752 -8.803 -5.618 1.00 0.00 H new ATOM 368 N HIS A 23 1.605 -8.359 -3.207 1.00 0.00 N ATOM 369 CA HIS A 23 1.359 -8.318 -1.768 1.00 0.00 C ATOM 370 C HIS A 23 -0.094 -7.957 -1.491 1.00 0.00 C ATOM 371 O HIS A 23 -0.876 -7.710 -2.408 1.00 0.00 O ATOM 372 CB HIS A 23 2.288 -7.340 -1.009 1.00 0.00 C ATOM 373 CG HIS A 23 2.093 -5.910 -1.431 1.00 0.00 C ATOM 374 ND1 HIS A 23 2.636 -5.363 -2.565 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.203 -4.996 -0.965 1.00 0.00 C ATOM 376 CE1 HIS A 23 2.109 -4.164 -2.765 1.00 0.00 C ATOM 377 NE2 HIS A 23 1.216 -3.931 -1.828 1.00 0.00 N ATOM 0 H HIS A 23 0.819 -8.052 -3.780 1.00 0.00 H new ATOM 0 HA HIS A 23 1.580 -9.318 -1.396 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.104 -7.427 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.326 -7.626 -1.178 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.335 -5.808 -3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.596 -5.091 -0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.370 -3.489 -3.566 1.00 0.00 H new ATOM 385 N ILE A 24 -0.494 -8.142 -0.233 1.00 0.00 N ATOM 386 CA ILE A 24 -1.858 -7.843 0.178 1.00 0.00 C ATOM 387 C ILE A 24 -1.919 -6.501 0.897 1.00 0.00 C ATOM 388 O ILE A 24 -0.911 -5.969 1.356 1.00 0.00 O ATOM 389 CB ILE A 24 -2.429 -9.011 1.070 1.00 0.00 C ATOM 390 CG1 ILE A 24 -1.538 -9.167 2.330 1.00 0.00 C ATOM 391 CG2 ILE A 24 -2.580 -10.335 0.293 1.00 0.00 C ATOM 392 CD1 ILE A 24 -2.141 -10.069 3.434 1.00 0.00 C ATOM 0 H ILE A 24 0.106 -8.496 0.512 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.486 -7.766 -0.709 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.440 -8.748 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.574 -9.577 2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.347 -8.179 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.977 -11.103 0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.263 -10.190 -0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.607 -10.649 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.452 -10.122 4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.091 -9.651 3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.305 -11.070 3.036 1.00 0.00 H new ATOM 404 N ALA A 25 -3.143 -6.015 1.093 1.00 0.00 N ATOM 405 CA ALA A 25 -3.325 -4.609 1.489 1.00 0.00 C ATOM 406 C ALA A 25 -3.205 -4.469 2.996 1.00 0.00 C ATOM 407 O ALA A 25 -2.671 -3.477 3.502 1.00 0.00 O ATOM 408 CB ALA A 25 -4.702 -4.157 0.992 1.00 0.00 C ATOM 0 H ALA A 25 -4.005 -6.551 0.989 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.553 -3.979 1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.866 -3.116 1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.747 -4.253 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.474 -4.780 1.444 1.00 0.00 H new ATOM 414 N LYS A 26 -3.496 -5.562 3.700 1.00 0.00 N ATOM 415 CA LYS A 26 -3.219 -5.650 5.127 1.00 0.00 C ATOM 416 C LYS A 26 -1.725 -5.505 5.391 1.00 0.00 C ATOM 417 O LYS A 26 -1.302 -5.253 6.519 1.00 0.00 O ATOM 418 CB LYS A 26 -3.702 -6.977 5.718 1.00 0.00 C ATOM 419 CG LYS A 26 -5.132 -6.930 6.257 1.00 0.00 C ATOM 420 CD LYS A 26 -5.217 -7.194 7.748 1.00 0.00 C ATOM 421 CE LYS A 26 -5.964 -8.411 8.118 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.877 -8.177 9.245 1.00 0.00 N ATOM 0 H LYS A 26 -3.924 -6.398 3.302 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.762 -4.836 5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.638 -7.750 4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.030 -7.271 6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.562 -5.952 6.043 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.737 -7.667 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.206 -7.269 8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.687 -6.336 8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.533 -8.762 7.257 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.261 -9.202 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.381 -9.058 9.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.332 -7.867 10.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.565 -7.441 8.987 1.00 0.00 H new ATOM 436 N ASN A 27 -0.935 -5.927 4.405 1.00 0.00 N ATOM 437 CA ASN A 27 0.514 -5.930 4.541 1.00 0.00 C ATOM 438 C ASN A 27 1.133 -4.802 3.726 1.00 0.00 C ATOM 439 O ASN A 27 2.298 -4.855 3.338 1.00 0.00 O ATOM 440 CB ASN A 27 1.103 -7.310 4.249 1.00 0.00 C ATOM 441 CG ASN A 27 2.458 -7.530 4.894 1.00 0.00 C ATOM 442 OD1 ASN A 27 3.495 -7.123 4.348 1.00 0.00 O ATOM 443 ND2 ASN A 27 2.460 -8.177 6.060 1.00 0.00 N ATOM 0 H ASN A 27 -1.276 -6.270 3.507 1.00 0.00 H new ATOM 0 HA ASN A 27 0.773 -5.727 5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.411 -8.075 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.196 -7.437 3.170 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.341 -8.356 6.542 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.581 -8.492 6.470 1.00 0.00 H new ATOM 450 N CYS A 28 0.377 -3.710 3.607 1.00 0.00 N ATOM 451 CA CYS A 28 0.777 -2.627 2.703 1.00 0.00 C ATOM 452 C CYS A 28 1.215 -1.413 3.508 1.00 0.00 C ATOM 453 O CYS A 28 0.506 -0.947 4.399 1.00 0.00 O ATOM 454 CB CYS A 28 -0.371 -2.298 1.748 1.00 0.00 C ATOM 455 SG CYS A 28 0.073 -1.224 0.369 1.00 0.00 S ATOM 0 H CYS A 28 -0.495 -3.551 4.111 1.00 0.00 H new ATOM 0 HA CYS A 28 1.628 -2.945 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.771 -3.230 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.172 -1.824 2.315 1.00 0.00 H new ATOM 0 HG CYS A 28 0.556 -1.941 -0.602 1.00 0.00 H new ATOM 585 N CYS A 36 -0.218 18.193 -2.774 1.00 0.00 N ATOM 586 CA CYS A 36 -0.438 19.188 -1.732 1.00 0.00 C ATOM 587 C CYS A 36 -1.575 20.126 -2.128 1.00 0.00 C ATOM 588 O CYS A 36 -1.417 20.960 -3.022 1.00 0.00 O ATOM 589 CB CYS A 36 0.843 19.962 -1.431 1.00 0.00 C ATOM 590 SG CYS A 36 0.914 20.676 0.230 1.00 0.00 S ATOM 0 HA CYS A 36 -0.727 18.671 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.695 19.295 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.949 20.763 -2.162 1.00 0.00 H new ATOM 0 HG CYS A 36 2.005 21.371 0.357 1.00 0.00 H new ATOM 595 N TRP A 37 -2.561 20.219 -1.234 1.00 0.00 N ATOM 596 CA TRP A 37 -3.684 21.119 -1.438 1.00 0.00 C ATOM 597 C TRP A 37 -3.316 22.544 -1.033 1.00 0.00 C ATOM 598 O TRP A 37 -4.049 23.490 -1.335 1.00 0.00 O ATOM 599 CB TRP A 37 -4.940 20.617 -0.724 1.00 0.00 C ATOM 600 CG TRP A 37 -6.115 20.390 -1.611 1.00 0.00 C ATOM 601 CD1 TRP A 37 -6.347 19.316 -2.427 1.00 0.00 C ATOM 602 CD2 TRP A 37 -7.170 21.329 -1.884 1.00 0.00 C ATOM 603 NE1 TRP A 37 -7.479 19.523 -3.180 1.00 0.00 N ATOM 604 CE2 TRP A 37 -8.003 20.744 -2.864 1.00 0.00 C ATOM 605 CE3 TRP A 37 -7.473 22.593 -1.392 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -9.131 21.387 -3.354 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -8.597 23.231 -1.876 1.00 0.00 C ATOM 608 CH2 TRP A 37 -9.413 22.643 -2.839 1.00 0.00 C ATOM 0 H TRP A 37 -2.600 19.682 -0.367 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.919 21.136 -2.502 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.702 19.684 -0.214 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -5.217 21.339 0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -5.729 18.432 -2.473 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -7.864 18.871 -3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -6.845 23.064 -0.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.761 20.930 -4.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -8.850 24.211 -1.498 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.283 23.176 -3.192 1.00 0.00 H new ATOM 619 N LYS A 38 -2.343 22.649 -0.133 1.00 0.00 N ATOM 620 CA LYS A 38 -2.103 23.890 0.594 1.00 0.00 C ATOM 621 C LYS A 38 -1.306 24.864 -0.267 1.00 0.00 C ATOM 622 O LYS A 38 -1.652 26.042 -0.374 1.00 0.00 O ATOM 623 CB LYS A 38 -1.350 23.647 1.902 1.00 0.00 C ATOM 624 CG LYS A 38 -1.773 24.575 3.042 1.00 0.00 C ATOM 625 CD LYS A 38 -0.611 25.328 3.661 1.00 0.00 C ATOM 626 CE LYS A 38 -0.391 26.681 3.117 1.00 0.00 C ATOM 627 NZ LYS A 38 -1.507 27.587 3.421 1.00 0.00 N ATOM 0 H LYS A 38 -1.708 21.889 0.110 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.078 24.316 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.504 22.613 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.282 23.771 1.723 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.503 25.292 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.270 23.988 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.778 25.406 4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.298 24.743 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.531 27.091 3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.258 26.620 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.175 28.572 3.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.265 27.451 2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.872 27.381 4.373 1.00 0.00 H new ATOM 641 N CYS A 39 -0.380 24.310 -1.045 1.00 0.00 N ATOM 642 CA CYS A 39 0.317 25.080 -2.066 1.00 0.00 C ATOM 643 C CYS A 39 -0.156 24.681 -3.456 1.00 0.00 C ATOM 644 O CYS A 39 -0.335 25.521 -4.337 1.00 0.00 O ATOM 645 CB CYS A 39 1.831 24.955 -1.921 1.00 0.00 C ATOM 646 SG CYS A 39 2.457 23.259 -1.922 1.00 0.00 S ATOM 0 H CYS A 39 -0.097 23.332 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 39 0.073 26.133 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.306 25.503 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.134 25.438 -0.992 1.00 0.00 H new ATOM 0 HG CYS A 39 2.971 22.986 -0.760 1.00 0.00 H new ATOM 651 N GLY A 40 -0.208 23.370 -3.685 1.00 0.00 N ATOM 652 CA GLY A 40 -0.671 22.843 -4.961 1.00 0.00 C ATOM 653 C GLY A 40 0.288 21.776 -5.476 1.00 0.00 C ATOM 654 O GLY A 40 -0.039 21.018 -6.390 1.00 0.00 O ATOM 0 H GLY A 40 0.064 22.659 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.669 22.419 -4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.750 23.651 -5.688 1.00 0.00 H new ATOM 658 N LYS A 41 1.534 21.863 -5.019 1.00 0.00 N ATOM 659 CA LYS A 41 2.606 21.043 -5.569 1.00 0.00 C ATOM 660 C LYS A 41 2.337 19.566 -5.299 1.00 0.00 C ATOM 661 O LYS A 41 1.294 19.200 -4.758 1.00 0.00 O ATOM 662 CB LYS A 41 3.967 21.418 -4.980 1.00 0.00 C ATOM 663 CG LYS A 41 5.106 21.415 -6.001 1.00 0.00 C ATOM 664 CD LYS A 41 6.239 20.478 -5.629 1.00 0.00 C ATOM 665 CE LYS A 41 7.154 20.143 -6.736 1.00 0.00 C ATOM 666 NZ LYS A 41 8.065 19.046 -6.387 1.00 0.00 N ATOM 0 H LYS A 41 1.825 22.492 -4.271 1.00 0.00 H new ATOM 0 HA LYS A 41 2.631 21.227 -6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.897 22.409 -4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.209 20.721 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.711 21.128 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.498 22.427 -6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.817 20.931 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.814 19.555 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.572 19.865 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.735 21.025 -7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.690 18.844 -7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.639 19.320 -5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.512 18.196 -6.156 1.00 0.00 H new ATOM 680 N GLU A 42 3.202 18.720 -5.852 1.00 0.00 N ATOM 681 CA GLU A 42 2.977 17.282 -5.833 1.00 0.00 C ATOM 682 C GLU A 42 4.171 16.564 -5.214 1.00 0.00 C ATOM 683 O GLU A 42 4.516 15.450 -5.609 1.00 0.00 O ATOM 684 CB GLU A 42 2.748 16.832 -7.283 1.00 0.00 C ATOM 685 CG GLU A 42 1.999 17.560 -8.243 1.00 0.00 C ATOM 686 CD GLU A 42 2.760 18.189 -9.372 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.700 18.950 -9.224 1.00 0.00 O ATOM 688 OE2 GLU A 42 2.272 17.902 -10.487 1.00 0.00 O ATOM 0 H GLU A 42 4.063 19.007 -6.317 1.00 0.00 H new ATOM 0 HA GLU A 42 2.107 17.035 -5.225 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.739 16.693 -7.716 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.285 15.847 -7.223 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.254 16.889 -8.670 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.456 18.348 -7.721 1.00 0.00 H new ATOM 695 N GLY A 43 4.900 17.293 -4.373 1.00 0.00 N ATOM 696 CA GLY A 43 6.181 16.817 -3.868 1.00 0.00 C ATOM 697 C GLY A 43 6.065 16.441 -2.395 1.00 0.00 C ATOM 698 O GLY A 43 6.251 15.284 -2.019 1.00 0.00 O ATOM 0 H GLY A 43 4.625 18.213 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.508 15.953 -4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.939 17.590 -3.994 1.00 0.00 H new ATOM 702 N HIS A 44 5.504 17.368 -1.618 1.00 0.00 N ATOM 703 CA HIS A 44 5.278 17.134 -0.202 1.00 0.00 C ATOM 704 C HIS A 44 3.779 17.066 0.095 1.00 0.00 C ATOM 705 O HIS A 44 2.972 17.713 -0.575 1.00 0.00 O ATOM 706 CB HIS A 44 5.911 18.211 0.719 1.00 0.00 C ATOM 707 CG HIS A 44 5.382 19.587 0.434 1.00 0.00 C ATOM 708 ND1 HIS A 44 5.968 20.471 -0.435 1.00 0.00 N ATOM 709 CD2 HIS A 44 4.186 20.132 0.774 1.00 0.00 C ATOM 710 CE1 HIS A 44 5.156 21.503 -0.617 1.00 0.00 C ATOM 711 NE2 HIS A 44 4.056 21.305 0.076 1.00 0.00 N ATOM 0 H HIS A 44 5.200 18.284 -1.949 1.00 0.00 H new ATOM 0 HA HIS A 44 5.766 16.184 0.017 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.714 17.957 1.760 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.993 18.206 0.589 1.00 0.00 H new ATOM 0 HD1 HIS A 44 6.882 20.353 -0.872 1.00 0.00 H new ATOM 0 HD2 HIS A 44 3.469 19.718 1.467 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.364 22.365 -1.233 1.00 0.00 H new ATOM 719 N GLN A 45 3.503 16.671 1.348 1.00 0.00 N ATOM 720 CA GLN A 45 2.104 16.488 1.758 1.00 0.00 C ATOM 721 C GLN A 45 1.689 17.590 2.715 1.00 0.00 C ATOM 722 O GLN A 45 2.524 18.295 3.282 1.00 0.00 O ATOM 723 CB GLN A 45 1.914 15.098 2.386 1.00 0.00 C ATOM 724 CG GLN A 45 2.817 14.846 3.580 1.00 0.00 C ATOM 725 CD GLN A 45 3.358 13.437 3.620 1.00 0.00 C ATOM 726 OE1 GLN A 45 4.373 13.116 3.005 1.00 0.00 O ATOM 727 NE2 GLN A 45 2.563 12.545 4.209 1.00 0.00 N ATOM 0 H GLN A 45 4.199 16.479 2.068 1.00 0.00 H new ATOM 0 HA GLN A 45 1.462 16.550 0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.875 14.987 2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.104 14.337 1.629 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.650 15.549 3.554 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.262 15.043 4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.730 12.856 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.787 11.551 4.160 1.00 0.00 H new ATOM 736 N MET A 46 0.377 17.776 2.849 1.00 0.00 N ATOM 737 CA MET A 46 -0.156 18.922 3.575 1.00 0.00 C ATOM 738 C MET A 46 0.163 18.806 5.061 1.00 0.00 C ATOM 739 O MET A 46 0.607 19.765 5.692 1.00 0.00 O ATOM 740 CB MET A 46 -1.654 19.080 3.324 1.00 0.00 C ATOM 741 CG MET A 46 -2.178 20.338 3.967 1.00 0.00 C ATOM 742 SD MET A 46 -3.995 20.347 3.749 1.00 0.00 S ATOM 743 CE MET A 46 -4.501 19.726 5.363 1.00 0.00 C ATOM 0 H MET A 46 -0.331 17.150 2.466 1.00 0.00 H new ATOM 0 HA MET A 46 0.327 19.825 3.203 1.00 0.00 H new ATOM 0 HB2 MET A 46 -1.846 19.108 2.251 1.00 0.00 H new ATOM 0 HB3 MET A 46 -2.186 18.215 3.721 1.00 0.00 H new ATOM 0 HG2 MET A 46 -1.918 20.365 5.025 1.00 0.00 H new ATOM 0 HG3 MET A 46 -1.732 21.219 3.506 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.589 19.667 5.406 1.00 0.00 H new ATOM 0 HE2 MET A 46 -4.077 18.734 5.520 1.00 0.00 H new ATOM 0 HE3 MET A 46 -4.144 20.401 6.141 1.00 0.00 H new ATOM 753 N LYS A 47 0.182 17.561 5.537 1.00 0.00 N ATOM 754 CA LYS A 47 0.512 17.288 6.928 1.00 0.00 C ATOM 755 C LYS A 47 1.978 17.609 7.201 1.00 0.00 C ATOM 756 O LYS A 47 2.331 18.073 8.286 1.00 0.00 O ATOM 757 CB LYS A 47 0.245 15.828 7.301 1.00 0.00 C ATOM 758 CG LYS A 47 -1.157 15.577 7.857 1.00 0.00 C ATOM 759 CD LYS A 47 -1.276 15.888 9.337 1.00 0.00 C ATOM 760 CE LYS A 47 -1.519 14.714 10.197 1.00 0.00 C ATOM 761 NZ LYS A 47 -0.364 13.808 10.234 1.00 0.00 N ATOM 0 H LYS A 47 -0.027 16.732 4.980 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.129 17.924 7.538 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.392 15.205 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.981 15.512 8.041 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.874 16.185 7.305 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.427 14.534 7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.360 16.379 9.666 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.088 16.601 9.480 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.750 15.048 11.209 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.392 14.173 9.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.578 12.997 10.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.158 13.468 9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.464 14.316 10.606 1.00 0.00 H new ATOM 775 N ASP A 48 2.775 17.576 6.136 1.00 0.00 N ATOM 776 CA ASP A 48 4.146 18.061 6.194 1.00 0.00 C ATOM 777 C ASP A 48 4.180 19.579 6.013 1.00 0.00 C ATOM 778 O ASP A 48 5.178 20.223 6.343 1.00 0.00 O ATOM 779 CB ASP A 48 5.056 17.302 5.232 1.00 0.00 C ATOM 780 CG ASP A 48 5.612 16.017 5.818 1.00 0.00 C ATOM 781 OD1 ASP A 48 6.583 16.045 6.591 1.00 0.00 O ATOM 782 OD2 ASP A 48 5.157 14.953 5.344 1.00 0.00 O ATOM 0 H ASP A 48 2.492 17.218 5.224 1.00 0.00 H new ATOM 0 HA ASP A 48 4.552 17.857 7.185 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.499 17.068 4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.884 17.948 4.940 1.00 0.00 H new ATOM 787 N CYS A 49 3.233 20.079 5.221 1.00 0.00 N ATOM 788 CA CYS A 49 3.344 21.412 4.643 1.00 0.00 C ATOM 789 C CYS A 49 3.126 22.478 5.718 1.00 0.00 C ATOM 790 O CYS A 49 1.981 22.818 6.031 1.00 0.00 O ATOM 791 CB CYS A 49 2.380 21.595 3.475 1.00 0.00 C ATOM 792 SG CYS A 49 2.755 23.020 2.421 1.00 0.00 S ATOM 0 H CYS A 49 2.381 19.579 4.966 1.00 0.00 H new ATOM 0 HA CYS A 49 4.353 21.528 4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.391 20.692 2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.368 21.703 3.866 1.00 0.00 H new ATOM 0 HG CYS A 49 3.327 22.612 1.327 1.00 0.00 H new