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 179:sc= -0.0879 USER MOD Set 1.2: A 39 CYS SG : rot -111:sc= 0.0954 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.5 K(o=1.3,f=-11) USER MOD Set 1.4: A 49 CYS SG : rot 67:sc= 0.796 USER MOD Set 2.1: A 15 CYS SG : rot 176:sc= 0.854 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0916 X(o=0.7,f=0.53) USER MOD Set 2.3: A 18 CYS SG : rot -50:sc= 0.083 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.184 K(o=0.7,f=-5.4) USER MOD Set 2.5: A 28 CYS SG : rot 84:sc= 0.0406 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.129) USER MOD Single : A 27 ASN : amide:sc= -0.116 K(o=-0.12,f=-2!) 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= -0.667 X(o=-0.67,f=-0.19) USER MOD Single : A 46 MET CE :methyl 163:sc= -0.692 (180deg=-1.41!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -10.309 -4.095 -2.355 1.00 0.00 N ATOM 264 CA CYS A 15 -8.996 -4.067 -1.701 1.00 0.00 C ATOM 265 C CYS A 15 -8.040 -5.008 -2.424 1.00 0.00 C ATOM 266 O CYS A 15 -8.142 -6.231 -2.301 1.00 0.00 O ATOM 267 CB CYS A 15 -9.141 -4.416 -0.222 1.00 0.00 C ATOM 268 SG CYS A 15 -7.667 -4.137 0.782 1.00 0.00 S ATOM 0 HA CYS A 15 -8.575 -3.063 -1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.961 -3.830 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.424 -5.465 -0.139 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.939 -4.381 2.030 1.00 0.00 H new ATOM 273 N PHE A 16 -6.926 -4.433 -2.883 1.00 0.00 N ATOM 274 CA PHE A 16 -5.911 -5.200 -3.582 1.00 0.00 C ATOM 275 C PHE A 16 -5.159 -6.128 -2.634 1.00 0.00 C ATOM 276 O PHE A 16 -4.330 -6.933 -3.078 1.00 0.00 O ATOM 277 CB PHE A 16 -4.878 -4.317 -4.337 1.00 0.00 C ATOM 278 CG PHE A 16 -5.448 -3.732 -5.598 1.00 0.00 C ATOM 279 CD1 PHE A 16 -5.505 -4.426 -6.806 1.00 0.00 C ATOM 280 CD2 PHE A 16 -6.007 -2.454 -5.513 1.00 0.00 C ATOM 281 CE1 PHE A 16 -6.124 -3.858 -7.924 1.00 0.00 C ATOM 282 CE2 PHE A 16 -6.622 -1.871 -6.610 1.00 0.00 C ATOM 283 CZ PHE A 16 -6.687 -2.575 -7.814 1.00 0.00 C ATOM 0 H PHE A 16 -6.711 -3.441 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.460 -5.784 -4.321 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.544 -3.511 -3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.000 -4.915 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.067 -5.411 -6.879 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.959 -1.913 -4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.169 -4.398 -8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.047 -0.881 -6.534 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.174 -2.130 -8.669 1.00 0.00 H new ATOM 293 N ASN A 17 -5.234 -5.829 -1.344 1.00 0.00 N ATOM 294 CA ASN A 17 -4.222 -6.289 -0.386 1.00 0.00 C ATOM 295 C ASN A 17 -4.656 -7.610 0.232 1.00 0.00 C ATOM 296 O ASN A 17 -3.961 -8.620 0.129 1.00 0.00 O ATOM 297 CB ASN A 17 -3.924 -5.188 0.633 1.00 0.00 C ATOM 298 CG ASN A 17 -2.737 -5.493 1.521 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.596 -5.111 1.209 1.00 0.00 O ATOM 300 ND2 ASN A 17 -2.963 -6.321 2.544 1.00 0.00 N ATOM 0 H ASN A 17 -5.982 -5.271 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.278 -6.489 -0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.741 -4.253 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.804 -5.033 1.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.183 -6.665 3.104 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.916 -6.610 2.766 1.00 0.00 H new ATOM 307 N CYS A 18 -5.892 -7.626 0.731 1.00 0.00 N ATOM 308 CA CYS A 18 -6.506 -8.865 1.189 1.00 0.00 C ATOM 309 C CYS A 18 -7.263 -9.539 0.052 1.00 0.00 C ATOM 310 O CYS A 18 -7.476 -10.751 0.059 1.00 0.00 O ATOM 311 CB CYS A 18 -7.389 -8.636 2.410 1.00 0.00 C ATOM 312 SG CYS A 18 -8.689 -7.400 2.193 1.00 0.00 S ATOM 0 H CYS A 18 -6.482 -6.799 0.827 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.712 -9.542 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.852 -9.583 2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.757 -8.334 3.245 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.177 -6.315 1.693 1.00 0.00 H new ATOM 317 N GLY A 19 -7.872 -8.706 -0.792 1.00 0.00 N ATOM 318 CA GLY A 19 -8.636 -9.207 -1.926 1.00 0.00 C ATOM 319 C GLY A 19 -10.097 -9.410 -1.538 1.00 0.00 C ATOM 320 O GLY A 19 -10.855 -10.066 -2.253 1.00 0.00 O ATOM 0 H GLY A 19 -7.850 -7.690 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.568 -8.504 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.211 -10.150 -2.271 1.00 0.00 H new ATOM 324 N LYS A 20 -10.528 -8.651 -0.534 1.00 0.00 N ATOM 325 CA LYS A 20 -11.938 -8.590 -0.174 1.00 0.00 C ATOM 326 C LYS A 20 -12.569 -7.309 -0.711 1.00 0.00 C ATOM 327 O LYS A 20 -11.869 -6.358 -1.061 1.00 0.00 O ATOM 328 CB LYS A 20 -12.141 -8.647 1.341 1.00 0.00 C ATOM 329 CG LYS A 20 -12.001 -10.050 1.932 1.00 0.00 C ATOM 330 CD LYS A 20 -13.142 -10.424 2.859 1.00 0.00 C ATOM 331 CE LYS A 20 -12.724 -10.916 4.186 1.00 0.00 C ATOM 332 NZ LYS A 20 -12.251 -9.829 5.054 1.00 0.00 N ATOM 0 H LYS A 20 -9.920 -8.070 0.043 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.420 -9.459 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.417 -7.988 1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.132 -8.260 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.948 -10.776 1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.061 -10.115 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.782 -9.552 2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.747 -11.191 2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.562 -11.423 4.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.931 -11.654 4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.968 -10.219 5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.435 -9.361 4.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.015 -9.137 5.191 1.00 0.00 H new ATOM 346 N GLU A 21 -13.877 -7.191 -0.484 1.00 0.00 N ATOM 347 CA GLU A 21 -14.606 -5.987 -0.850 1.00 0.00 C ATOM 348 C GLU A 21 -15.070 -5.244 0.400 1.00 0.00 C ATOM 349 O GLU A 21 -15.709 -5.824 1.279 1.00 0.00 O ATOM 350 CB GLU A 21 -15.799 -6.415 -1.716 1.00 0.00 C ATOM 351 CG GLU A 21 -17.022 -6.925 -1.208 1.00 0.00 C ATOM 352 CD GLU A 21 -17.700 -7.999 -2.006 1.00 0.00 C ATOM 353 OE1 GLU A 21 -17.123 -8.747 -2.777 1.00 0.00 O ATOM 354 OE2 GLU A 21 -18.922 -8.071 -1.757 1.00 0.00 O ATOM 0 H GLU A 21 -14.448 -7.915 -0.049 1.00 0.00 H new ATOM 0 HA GLU A 21 -13.967 -5.303 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -16.062 -5.545 -2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -15.418 -7.173 -2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -16.836 -7.314 -0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -17.717 -6.092 -1.102 1.00 0.00 H new ATOM 361 N GLY A 22 -14.935 -3.921 0.359 1.00 0.00 N ATOM 362 CA GLY A 22 -15.559 -3.060 1.355 1.00 0.00 C ATOM 363 C GLY A 22 -14.496 -2.326 2.167 1.00 0.00 C ATOM 364 O GLY A 22 -14.796 -1.737 3.208 1.00 0.00 O ATOM 0 H GLY A 22 -14.400 -3.424 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.212 -2.339 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.185 -3.656 2.019 1.00 0.00 H new ATOM 368 N HIS A 23 -13.323 -2.165 1.561 1.00 0.00 N ATOM 369 CA HIS A 23 -12.328 -1.222 2.063 1.00 0.00 C ATOM 370 C HIS A 23 -11.152 -1.132 1.100 1.00 0.00 C ATOM 371 O HIS A 23 -11.137 -1.773 0.050 1.00 0.00 O ATOM 372 CB HIS A 23 -11.810 -1.568 3.481 1.00 0.00 C ATOM 373 CG HIS A 23 -11.087 -2.885 3.529 1.00 0.00 C ATOM 374 ND1 HIS A 23 -11.715 -4.104 3.564 1.00 0.00 N ATOM 375 CD2 HIS A 23 -9.775 -3.147 3.293 1.00 0.00 C ATOM 376 CE1 HIS A 23 -10.817 -5.061 3.384 1.00 0.00 C ATOM 377 NE2 HIS A 23 -9.637 -4.509 3.210 1.00 0.00 N ATOM 0 H HIS A 23 -13.039 -2.674 0.724 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.833 -0.259 2.135 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.141 -0.778 3.822 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.651 -1.594 4.174 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -12.714 -4.250 3.706 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.986 -2.417 3.190 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.021 -6.122 3.381 1.00 0.00 H new ATOM 385 N ILE A 24 -10.238 -0.214 1.400 1.00 0.00 N ATOM 386 CA ILE A 24 -9.084 0.018 0.546 1.00 0.00 C ATOM 387 C ILE A 24 -7.804 -0.436 1.237 1.00 0.00 C ATOM 388 O ILE A 24 -7.771 -0.672 2.442 1.00 0.00 O ATOM 389 CB ILE A 24 -9.012 1.535 0.122 1.00 0.00 C ATOM 390 CG1 ILE A 24 -8.888 2.412 1.395 1.00 0.00 C ATOM 391 CG2 ILE A 24 -10.199 1.962 -0.767 1.00 0.00 C ATOM 392 CD1 ILE A 24 -8.353 3.841 1.139 1.00 0.00 C ATOM 0 H ILE A 24 -10.277 0.380 2.228 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.192 -0.576 -0.362 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.127 1.679 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.867 2.484 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.227 1.912 2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.097 3.015 -1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.207 1.361 -1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.132 1.811 -0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.299 4.384 2.083 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -7.359 3.783 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.024 4.364 0.458 1.00 0.00 H new ATOM 404 N ALA A 25 -6.732 -0.521 0.454 1.00 0.00 N ATOM 405 CA ALA A 25 -5.538 -1.250 0.910 1.00 0.00 C ATOM 406 C ALA A 25 -4.676 -0.350 1.780 1.00 0.00 C ATOM 407 O ALA A 25 -4.132 -0.791 2.800 1.00 0.00 O ATOM 408 CB ALA A 25 -4.776 -1.722 -0.333 1.00 0.00 C ATOM 0 H ALA A 25 -6.658 -0.108 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.818 -2.112 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.883 -2.267 -0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.416 -2.376 -0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.486 -0.859 -0.932 1.00 0.00 H new ATOM 414 N LYS A 26 -4.805 0.957 1.555 1.00 0.00 N ATOM 415 CA LYS A 26 -4.207 1.952 2.431 1.00 0.00 C ATOM 416 C LYS A 26 -4.753 1.820 3.848 1.00 0.00 C ATOM 417 O LYS A 26 -4.201 2.384 4.794 1.00 0.00 O ATOM 418 CB LYS A 26 -4.462 3.376 1.931 1.00 0.00 C ATOM 419 CG LYS A 26 -3.314 4.346 2.213 1.00 0.00 C ATOM 420 CD LYS A 26 -3.681 5.795 1.958 1.00 0.00 C ATOM 421 CE LYS A 26 -4.132 6.085 0.584 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.591 6.232 0.501 1.00 0.00 N ATOM 0 H LYS A 26 -5.322 1.349 0.768 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.133 1.769 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.644 3.346 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.370 3.757 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.999 4.235 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.460 4.079 1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.470 6.083 2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.816 6.419 2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.655 7.000 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.811 5.282 -0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.889 6.180 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.048 5.469 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.870 7.151 0.899 1.00 0.00 H new ATOM 436 N ASN A 27 -5.963 1.276 3.942 1.00 0.00 N ATOM 437 CA ASN A 27 -6.686 1.233 5.204 1.00 0.00 C ATOM 438 C ASN A 27 -6.857 -0.206 5.675 1.00 0.00 C ATOM 439 O ASN A 27 -7.818 -0.545 6.361 1.00 0.00 O ATOM 440 CB ASN A 27 -7.989 2.028 5.134 1.00 0.00 C ATOM 441 CG ASN A 27 -7.781 3.527 5.226 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.741 3.994 5.713 1.00 0.00 O ATOM 443 ND2 ASN A 27 -8.794 4.290 4.816 1.00 0.00 N ATOM 0 H ASN A 27 -6.462 0.859 3.156 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.093 1.733 5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.499 1.795 4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.646 1.709 5.943 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.733 5.305 4.897 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.630 3.859 4.422 1.00 0.00 H new ATOM 450 N CYS A 28 -5.898 -1.046 5.297 1.00 0.00 N ATOM 451 CA CYS A 28 -6.046 -2.490 5.497 1.00 0.00 C ATOM 452 C CYS A 28 -5.197 -2.938 6.678 1.00 0.00 C ATOM 453 O CYS A 28 -3.969 -2.986 6.600 1.00 0.00 O ATOM 454 CB CYS A 28 -5.684 -3.235 4.213 1.00 0.00 C ATOM 455 SG CYS A 28 -6.112 -4.987 4.199 1.00 0.00 S ATOM 0 H CYS A 28 -5.023 -0.762 4.857 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.084 -2.726 5.730 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.184 -2.748 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.611 -3.137 4.045 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.356 -5.127 3.848 1.00 0.00 H new ATOM 585 N CYS A 36 8.189 -7.421 1.361 1.00 0.00 N ATOM 586 CA CYS A 36 9.309 -7.197 2.267 1.00 0.00 C ATOM 587 C CYS A 36 8.871 -6.337 3.448 1.00 0.00 C ATOM 588 O CYS A 36 8.647 -5.135 3.306 1.00 0.00 O ATOM 589 CB CYS A 36 10.494 -6.575 1.530 1.00 0.00 C ATOM 590 SG CYS A 36 12.053 -6.626 2.445 1.00 0.00 S ATOM 0 HA CYS A 36 9.639 -8.161 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.627 -7.092 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.257 -5.537 1.297 1.00 0.00 H new ATOM 0 HG CYS A 36 12.996 -6.095 1.725 1.00 0.00 H new ATOM 595 N TRP A 37 9.041 -6.898 4.645 1.00 0.00 N ATOM 596 CA TRP A 37 8.714 -6.182 5.869 1.00 0.00 C ATOM 597 C TRP A 37 9.984 -5.689 6.558 1.00 0.00 C ATOM 598 O TRP A 37 9.943 -5.249 7.709 1.00 0.00 O ATOM 599 CB TRP A 37 7.842 -7.032 6.795 1.00 0.00 C ATOM 600 CG TRP A 37 6.375 -6.858 6.614 1.00 0.00 C ATOM 601 CD1 TRP A 37 5.730 -6.237 5.578 1.00 0.00 C ATOM 602 CD2 TRP A 37 5.342 -7.417 7.443 1.00 0.00 C ATOM 603 NE1 TRP A 37 4.369 -6.292 5.762 1.00 0.00 N ATOM 604 CE2 TRP A 37 4.104 -7.030 6.881 1.00 0.00 C ATOM 605 CE3 TRP A 37 5.358 -8.197 8.594 1.00 0.00 C ATOM 606 CZ2 TRP A 37 2.890 -7.390 7.448 1.00 0.00 C ATOM 607 CZ3 TRP A 37 4.151 -8.564 9.152 1.00 0.00 C ATOM 608 CH2 TRP A 37 2.937 -8.172 8.592 1.00 0.00 C ATOM 0 H TRP A 37 9.402 -7.841 4.789 1.00 0.00 H new ATOM 0 HA TRP A 37 8.124 -5.303 5.608 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.090 -8.082 6.640 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.096 -6.794 7.828 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.221 -5.771 4.736 1.00 0.00 H new ATOM 0 HE1 TRP A 37 3.671 -5.854 5.161 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.291 -8.508 9.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.951 -7.075 7.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.147 -9.171 10.046 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.014 -8.483 9.058 1.00 0.00 H new ATOM 619 N LYS A 38 11.035 -5.522 5.762 1.00 0.00 N ATOM 620 CA LYS A 38 12.210 -4.770 6.194 1.00 0.00 C ATOM 621 C LYS A 38 12.115 -3.328 5.706 1.00 0.00 C ATOM 622 O LYS A 38 11.770 -2.424 6.467 1.00 0.00 O ATOM 623 CB LYS A 38 13.497 -5.395 5.647 1.00 0.00 C ATOM 624 CG LYS A 38 14.772 -4.669 6.067 1.00 0.00 C ATOM 625 CD LYS A 38 15.925 -4.873 5.101 1.00 0.00 C ATOM 626 CE LYS A 38 17.257 -4.922 5.733 1.00 0.00 C ATOM 627 NZ LYS A 38 17.586 -6.267 6.222 1.00 0.00 N ATOM 0 H LYS A 38 11.098 -5.896 4.815 1.00 0.00 H new ATOM 0 HA LYS A 38 12.240 -4.795 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.555 -6.431 5.981 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.445 -5.414 4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.563 -3.603 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.070 -5.016 7.056 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.763 -5.802 4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.915 -4.066 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 38 18.011 -4.604 5.014 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.290 -4.216 6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.530 -6.256 6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.881 -6.562 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.580 -6.937 5.426 1.00 0.00 H new ATOM 641 N CYS A 39 12.147 -3.180 4.382 1.00 0.00 N ATOM 642 CA CYS A 39 11.994 -1.874 3.761 1.00 0.00 C ATOM 643 C CYS A 39 10.521 -1.503 3.645 1.00 0.00 C ATOM 644 O CYS A 39 10.147 -0.335 3.706 1.00 0.00 O ATOM 645 CB CYS A 39 12.703 -1.810 2.411 1.00 0.00 C ATOM 646 SG CYS A 39 12.214 -3.094 1.236 1.00 0.00 S ATOM 0 H CYS A 39 12.277 -3.949 3.724 1.00 0.00 H new ATOM 0 HA CYS A 39 12.473 -1.136 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 39 12.513 -0.835 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.778 -1.880 2.577 1.00 0.00 H new ATOM 0 HG CYS A 39 13.200 -3.923 1.064 1.00 0.00 H new ATOM 651 N GLY A 40 9.687 -2.528 3.491 1.00 0.00 N ATOM 652 CA GLY A 40 8.258 -2.321 3.299 1.00 0.00 C ATOM 653 C GLY A 40 7.869 -2.595 1.851 1.00 0.00 C ATOM 654 O GLY A 40 6.702 -2.840 1.543 1.00 0.00 O ATOM 0 H GLY A 40 9.976 -3.506 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.697 -2.978 3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.994 -1.298 3.565 1.00 0.00 H new ATOM 658 N LYS A 41 8.800 -2.289 0.950 1.00 0.00 N ATOM 659 CA LYS A 41 8.550 -2.417 -0.477 1.00 0.00 C ATOM 660 C LYS A 41 8.244 -3.867 -0.839 1.00 0.00 C ATOM 661 O LYS A 41 8.297 -4.756 0.011 1.00 0.00 O ATOM 662 CB LYS A 41 9.742 -1.939 -1.310 1.00 0.00 C ATOM 663 CG LYS A 41 9.347 -1.234 -2.608 1.00 0.00 C ATOM 664 CD LYS A 41 9.495 -2.116 -3.834 1.00 0.00 C ATOM 665 CE LYS A 41 10.466 -1.628 -4.831 1.00 0.00 C ATOM 666 NZ LYS A 41 11.842 -1.647 -4.317 1.00 0.00 N ATOM 0 H LYS A 41 9.733 -1.951 1.186 1.00 0.00 H new ATOM 0 HA LYS A 41 7.691 -1.787 -0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.345 -1.259 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.372 -2.796 -1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.313 -0.899 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.963 -0.343 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.795 -3.114 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.521 -2.215 -4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.406 -2.245 -5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.203 -0.612 -5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.491 -1.296 -5.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.907 -1.038 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.103 -2.620 -4.060 1.00 0.00 H new ATOM 680 N GLU A 42 7.728 -4.054 -2.051 1.00 0.00 N ATOM 681 CA GLU A 42 7.178 -5.343 -2.453 1.00 0.00 C ATOM 682 C GLU A 42 7.836 -5.824 -3.740 1.00 0.00 C ATOM 683 O GLU A 42 7.321 -5.612 -4.838 1.00 0.00 O ATOM 684 CB GLU A 42 5.665 -5.162 -2.628 1.00 0.00 C ATOM 685 CG GLU A 42 4.729 -6.225 -2.706 1.00 0.00 C ATOM 686 CD GLU A 42 4.028 -6.425 -4.017 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.057 -5.784 -4.379 1.00 0.00 O ATOM 688 OE2 GLU A 42 4.595 -7.282 -4.729 1.00 0.00 O ATOM 0 H GLU A 42 7.680 -3.331 -2.769 1.00 0.00 H new ATOM 0 HA GLU A 42 7.374 -6.103 -1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.339 -4.534 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.535 -4.579 -3.540 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.247 -7.151 -2.455 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.972 -6.065 -1.939 1.00 0.00 H new ATOM 695 N GLY A 43 9.061 -6.326 -3.598 1.00 0.00 N ATOM 696 CA GLY A 43 9.863 -6.707 -4.753 1.00 0.00 C ATOM 697 C GLY A 43 11.093 -7.492 -4.312 1.00 0.00 C ATOM 698 O GLY A 43 12.063 -7.623 -5.059 1.00 0.00 O ATOM 0 H GLY A 43 9.516 -6.477 -2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.265 -7.310 -5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.170 -5.816 -5.300 1.00 0.00 H new ATOM 702 N HIS A 44 10.958 -8.167 -3.174 1.00 0.00 N ATOM 703 CA HIS A 44 11.991 -9.081 -2.704 1.00 0.00 C ATOM 704 C HIS A 44 11.638 -9.607 -1.316 1.00 0.00 C ATOM 705 O HIS A 44 10.705 -9.123 -0.675 1.00 0.00 O ATOM 706 CB HIS A 44 13.405 -8.447 -2.656 1.00 0.00 C ATOM 707 CG HIS A 44 13.435 -7.170 -1.870 1.00 0.00 C ATOM 708 ND1 HIS A 44 13.025 -5.954 -2.355 1.00 0.00 N ATOM 709 CD2 HIS A 44 13.694 -6.979 -0.551 1.00 0.00 C ATOM 710 CE1 HIS A 44 13.017 -5.073 -1.366 1.00 0.00 C ATOM 711 NE2 HIS A 44 13.372 -5.679 -0.254 1.00 0.00 N ATOM 0 H HIS A 44 10.145 -8.098 -2.562 1.00 0.00 H new ATOM 0 HA HIS A 44 12.024 -9.893 -3.430 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.104 -9.158 -2.215 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.747 -8.252 -3.672 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.767 -5.759 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.082 -7.715 0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.761 -4.028 -1.458 1.00 0.00 H new ATOM 719 N GLN A 45 12.576 -10.371 -0.754 1.00 0.00 N ATOM 720 CA GLN A 45 12.399 -10.917 0.585 1.00 0.00 C ATOM 721 C GLN A 45 13.389 -10.282 1.554 1.00 0.00 C ATOM 722 O GLN A 45 14.390 -9.693 1.147 1.00 0.00 O ATOM 723 CB GLN A 45 12.499 -12.445 0.615 1.00 0.00 C ATOM 724 CG GLN A 45 11.158 -13.146 0.521 1.00 0.00 C ATOM 725 CD GLN A 45 11.129 -14.232 -0.526 1.00 0.00 C ATOM 726 OE1 GLN A 45 10.614 -15.326 -0.316 1.00 0.00 O ATOM 727 NE2 GLN A 45 11.722 -13.923 -1.677 1.00 0.00 N ATOM 0 H GLN A 45 13.457 -10.622 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 45 11.387 -10.668 0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.130 -12.775 -0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.994 -12.750 1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.912 -13.578 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.386 -12.411 0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.137 -13.000 -1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.762 -14.609 -2.431 1.00 0.00 H new ATOM 736 N MET A 46 13.024 -10.293 2.833 1.00 0.00 N ATOM 737 CA MET A 46 13.782 -9.572 3.846 1.00 0.00 C ATOM 738 C MET A 46 15.203 -10.114 3.936 1.00 0.00 C ATOM 739 O MET A 46 16.177 -9.373 3.811 1.00 0.00 O ATOM 740 CB MET A 46 13.070 -9.620 5.198 1.00 0.00 C ATOM 741 CG MET A 46 11.694 -9.017 5.104 1.00 0.00 C ATOM 742 SD MET A 46 10.864 -9.288 6.712 1.00 0.00 S ATOM 743 CE MET A 46 12.059 -8.508 7.811 1.00 0.00 C ATOM 0 H MET A 46 12.210 -10.793 3.190 1.00 0.00 H new ATOM 0 HA MET A 46 13.846 -8.524 3.552 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.996 -10.653 5.538 1.00 0.00 H new ATOM 0 HB3 MET A 46 13.657 -9.081 5.942 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.757 -7.952 4.879 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.127 -9.480 4.297 1.00 0.00 H new ATOM 0 HE1 MET A 46 11.591 -8.310 8.775 1.00 0.00 H new ATOM 0 HE2 MET A 46 12.912 -9.172 7.951 1.00 0.00 H new ATOM 0 HE3 MET A 46 12.398 -7.569 7.373 1.00 0.00 H new ATOM 753 N LYS A 47 15.303 -11.439 3.988 1.00 0.00 N ATOM 754 CA LYS A 47 16.596 -12.107 3.963 1.00 0.00 C ATOM 755 C LYS A 47 17.323 -11.813 2.657 1.00 0.00 C ATOM 756 O LYS A 47 18.542 -11.945 2.561 1.00 0.00 O ATOM 757 CB LYS A 47 16.456 -13.621 4.132 1.00 0.00 C ATOM 758 CG LYS A 47 17.489 -14.238 5.075 1.00 0.00 C ATOM 759 CD LYS A 47 17.922 -15.630 4.653 1.00 0.00 C ATOM 760 CE LYS A 47 19.177 -15.677 3.879 1.00 0.00 C ATOM 761 NZ LYS A 47 18.962 -16.156 2.507 1.00 0.00 N ATOM 0 H LYS A 47 14.503 -12.069 4.048 1.00 0.00 H new ATOM 0 HA LYS A 47 17.174 -11.719 4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 47 15.457 -13.844 4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 47 16.542 -14.095 3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 47 18.364 -13.590 5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 47 17.073 -14.283 6.081 1.00 0.00 H new ATOM 0 HD2 LYS A 47 18.038 -16.246 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 47 17.127 -16.078 4.057 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.622 -14.682 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 47 19.889 -16.330 4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.869 -16.173 1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 18.562 -17.115 2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.303 -15.519 2.016 1.00 0.00 H new ATOM 775 N ASP A 48 16.535 -11.590 1.608 1.00 0.00 N ATOM 776 CA ASP A 48 17.088 -11.303 0.292 1.00 0.00 C ATOM 777 C ASP A 48 16.918 -9.826 -0.048 1.00 0.00 C ATOM 778 O ASP A 48 17.056 -9.423 -1.203 1.00 0.00 O ATOM 779 CB ASP A 48 16.540 -12.255 -0.769 1.00 0.00 C ATOM 780 CG ASP A 48 17.528 -12.545 -1.882 1.00 0.00 C ATOM 781 OD1 ASP A 48 18.398 -13.410 -1.640 1.00 0.00 O ATOM 782 OD2 ASP A 48 17.430 -11.979 -2.981 1.00 0.00 O ATOM 0 H ASP A 48 15.516 -11.603 1.646 1.00 0.00 H new ATOM 0 HA ASP A 48 18.162 -11.490 0.309 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.254 -13.193 -0.293 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.635 -11.827 -1.199 1.00 0.00 H new ATOM 787 N CYS A 49 16.893 -9.006 1.001 1.00 0.00 N ATOM 788 CA CYS A 49 16.863 -7.561 0.838 1.00 0.00 C ATOM 789 C CYS A 49 18.271 -7.022 0.602 1.00 0.00 C ATOM 790 O CYS A 49 19.136 -7.111 1.474 1.00 0.00 O ATOM 791 CB CYS A 49 16.196 -6.884 2.034 1.00 0.00 C ATOM 792 SG CYS A 49 15.743 -5.155 1.759 1.00 0.00 S ATOM 0 H CYS A 49 16.893 -9.321 1.971 1.00 0.00 H new ATOM 0 HA CYS A 49 16.262 -7.327 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.299 -7.444 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 49 16.870 -6.938 2.889 1.00 0.00 H new ATOM 0 HG CYS A 49 14.806 -5.090 0.860 1.00 0.00 H new