USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 22 CYS SG : rot -154:sc= -0.938! USER MOD Set 1.2: A 25 CYS SG : rot 124:sc= 0.299 USER MOD Set 1.3: A 36 CYS SG : rot 138:sc= 0.0529! USER MOD Set 1.4: A 39 CYS SG : rot -39:sc= 0.566 USER MOD Single : A 19 LYS NZ :NH3+ 145:sc= -0.225 (180deg=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 1.11 (180deg=0.699) USER MOD Single : A 24 LYS NZ :NH3+ 144:sc= -1.99! (180deg=-4.37!) USER MOD Single : A 29 ASN : amide:sc= -3.57! C(o=-3.6!,f=-11!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 41 SER OG : rot -45:sc= 0.162 USER MOD Single : A 42 THR OG1 : rot 1:sc= 1.08 USER MOD Single : A 43 ASN : amide:sc= -1.42! C(o=-1.4!,f=-7.1!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.749 -0.657 -0.747 1.00 0.00 N ATOM 310 CA LYS A 19 -0.565 0.181 -0.626 1.00 0.00 C ATOM 311 C LYS A 19 -0.854 1.598 -1.116 1.00 0.00 C ATOM 312 O LYS A 19 -1.916 1.869 -1.682 1.00 0.00 O ATOM 313 CB LYS A 19 0.585 -0.426 -1.426 1.00 0.00 C ATOM 314 CG LYS A 19 1.006 -1.802 -0.941 1.00 0.00 C ATOM 315 CD LYS A 19 1.827 -1.721 0.340 1.00 0.00 C ATOM 316 CE LYS A 19 3.098 -2.555 0.232 1.00 0.00 C ATOM 317 NZ LYS A 19 3.913 -2.181 -0.959 1.00 0.00 N ATOM 0 HA LYS A 19 -0.282 0.232 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.291 -0.494 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.443 0.245 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.120 -2.413 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.589 -2.298 -1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.086 -0.682 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.229 -2.071 1.181 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.695 -2.425 1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.835 -3.611 0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.924 -2.269 -0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.681 -2.814 -1.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.703 -1.199 -1.228 1.00 0.00 H new ATOM 331 N LYS A 20 0.095 2.500 -0.900 1.00 0.00 N ATOM 332 CA LYS A 20 -0.065 3.883 -1.324 1.00 0.00 C ATOM 333 C LYS A 20 0.693 4.120 -2.606 1.00 0.00 C ATOM 334 O LYS A 20 1.904 3.909 -2.669 1.00 0.00 O ATOM 335 CB LYS A 20 0.445 4.850 -0.264 1.00 0.00 C ATOM 336 CG LYS A 20 -0.059 4.540 1.127 1.00 0.00 C ATOM 337 CD LYS A 20 0.561 5.451 2.162 1.00 0.00 C ATOM 338 CE LYS A 20 2.066 5.275 2.235 1.00 0.00 C ATOM 339 NZ LYS A 20 2.654 6.172 3.259 1.00 0.00 N ATOM 0 H LYS A 20 0.980 2.299 -0.435 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.129 4.061 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.535 4.830 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.145 5.863 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.144 4.645 1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.167 3.502 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.327 6.488 1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.123 5.244 3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.304 4.238 2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.509 5.488 1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.667 5.963 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.533 7.162 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.174 6.021 4.169 1.00 0.00 H new ATOM 353 N VAL A 21 -0.005 4.576 -3.620 1.00 0.00 N ATOM 354 CA VAL A 21 0.613 4.797 -4.904 1.00 0.00 C ATOM 355 C VAL A 21 0.869 6.282 -5.133 1.00 0.00 C ATOM 356 O VAL A 21 -0.041 7.106 -5.071 1.00 0.00 O ATOM 357 CB VAL A 21 -0.225 4.193 -6.055 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.656 4.714 -6.041 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.439 4.469 -7.393 1.00 0.00 C ATOM 0 H VAL A 21 -0.999 4.800 -3.580 1.00 0.00 H new ATOM 0 HA VAL A 21 1.574 4.282 -4.899 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.271 3.114 -5.905 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.214 4.267 -6.864 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.130 4.450 -5.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.650 5.798 -6.153 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.162 4.038 -8.193 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.523 5.545 -7.542 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.433 4.022 -7.405 1.00 0.00 H new ATOM 369 N CYS A 22 2.129 6.614 -5.346 1.00 0.00 N ATOM 370 CA CYS A 22 2.537 7.974 -5.653 1.00 0.00 C ATOM 371 C CYS A 22 1.814 8.474 -6.892 1.00 0.00 C ATOM 372 O CYS A 22 1.819 7.804 -7.916 1.00 0.00 O ATOM 373 CB CYS A 22 4.044 7.987 -5.888 1.00 0.00 C ATOM 374 SG CYS A 22 4.750 9.562 -6.478 1.00 0.00 S ATOM 0 H CYS A 22 2.900 5.947 -5.311 1.00 0.00 H new ATOM 0 HA CYS A 22 2.283 8.631 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.539 7.717 -4.955 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.285 7.210 -6.613 1.00 0.00 H new ATOM 0 HG CYS A 22 5.849 9.327 -7.132 1.00 0.00 H new ATOM 379 N ARG A 23 1.194 9.644 -6.813 1.00 0.00 N ATOM 380 CA ARG A 23 0.473 10.172 -7.969 1.00 0.00 C ATOM 381 C ARG A 23 1.436 10.881 -8.924 1.00 0.00 C ATOM 382 O ARG A 23 1.019 11.477 -9.916 1.00 0.00 O ATOM 383 CB ARG A 23 -0.669 11.108 -7.554 1.00 0.00 C ATOM 384 CG ARG A 23 -0.218 12.420 -6.952 1.00 0.00 C ATOM 385 CD ARG A 23 -1.380 13.394 -6.823 1.00 0.00 C ATOM 386 NE ARG A 23 -0.926 14.730 -6.450 1.00 0.00 N ATOM 387 CZ ARG A 23 -1.712 15.805 -6.394 1.00 0.00 C ATOM 388 NH1 ARG A 23 -3.002 15.708 -6.695 1.00 0.00 N ATOM 389 NH2 ARG A 23 -1.202 16.978 -6.042 1.00 0.00 N ATOM 0 H ARG A 23 1.173 10.236 -5.982 1.00 0.00 H new ATOM 0 HA ARG A 23 0.024 9.326 -8.489 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.286 11.317 -8.428 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.302 10.591 -6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.221 12.241 -5.970 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.561 12.860 -7.574 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.920 13.444 -7.769 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.082 13.026 -6.075 1.00 0.00 H new ATOM 0 HE ARG A 23 0.060 14.849 -6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.395 14.808 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.600 16.533 -6.651 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.211 17.056 -5.815 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.801 17.802 -5.998 1.00 0.00 H new ATOM 403 N LYS A 24 2.726 10.810 -8.606 1.00 0.00 N ATOM 404 CA LYS A 24 3.770 11.370 -9.452 1.00 0.00 C ATOM 405 C LYS A 24 4.386 10.270 -10.313 1.00 0.00 C ATOM 406 O LYS A 24 4.319 10.310 -11.541 1.00 0.00 O ATOM 407 CB LYS A 24 4.864 12.007 -8.588 1.00 0.00 C ATOM 408 CG LYS A 24 4.355 13.050 -7.609 1.00 0.00 C ATOM 409 CD LYS A 24 4.105 14.390 -8.279 1.00 0.00 C ATOM 410 CE LYS A 24 5.408 15.122 -8.584 1.00 0.00 C ATOM 411 NZ LYS A 24 6.121 14.579 -9.773 1.00 0.00 N ATOM 0 H LYS A 24 3.074 10.364 -7.757 1.00 0.00 H new ATOM 0 HA LYS A 24 3.328 12.132 -10.094 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.375 11.222 -8.032 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.604 12.469 -9.241 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.431 12.696 -7.151 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.081 13.177 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.549 14.236 -9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.483 15.009 -7.633 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.194 16.178 -8.748 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.064 15.060 -7.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.576 15.358 -10.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.845 13.900 -9.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.441 14.099 -10.397 1.00 0.00 H new ATOM 425 N CYS A 25 4.978 9.280 -9.652 1.00 0.00 N ATOM 426 CA CYS A 25 5.652 8.190 -10.350 1.00 0.00 C ATOM 427 C CYS A 25 4.702 7.032 -10.585 1.00 0.00 C ATOM 428 O CYS A 25 4.829 6.290 -11.555 1.00 0.00 O ATOM 429 CB CYS A 25 6.838 7.658 -9.537 1.00 0.00 C ATOM 430 SG CYS A 25 7.816 8.926 -8.678 1.00 0.00 S ATOM 0 H CYS A 25 5.005 9.210 -8.635 1.00 0.00 H new ATOM 0 HA CYS A 25 6.002 8.595 -11.300 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.463 6.949 -8.799 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.497 7.104 -10.205 1.00 0.00 H new ATOM 0 HG CYS A 25 7.868 8.648 -7.409 1.00 0.00 H new ATOM 435 N GLY A 26 3.741 6.891 -9.688 1.00 0.00 N ATOM 436 CA GLY A 26 2.943 5.691 -9.656 1.00 0.00 C ATOM 437 C GLY A 26 3.597 4.634 -8.796 1.00 0.00 C ATOM 438 O GLY A 26 3.260 3.454 -8.874 1.00 0.00 O ATOM 0 H GLY A 26 3.501 7.587 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.950 5.919 -9.268 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.809 5.311 -10.669 1.00 0.00 H new ATOM 442 N ALA A 27 4.540 5.072 -7.967 1.00 0.00 N ATOM 443 CA ALA A 27 5.287 4.174 -7.100 1.00 0.00 C ATOM 444 C ALA A 27 4.465 3.790 -5.884 1.00 0.00 C ATOM 445 O ALA A 27 4.057 4.652 -5.101 1.00 0.00 O ATOM 446 CB ALA A 27 6.603 4.817 -6.674 1.00 0.00 C ATOM 0 H ALA A 27 4.805 6.053 -7.879 1.00 0.00 H new ATOM 0 HA ALA A 27 5.510 3.266 -7.660 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.150 4.132 -6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.203 5.037 -7.557 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.398 5.742 -6.134 1.00 0.00 H new ATOM 452 N LEU A 28 4.223 2.498 -5.738 1.00 0.00 N ATOM 453 CA LEU A 28 3.434 1.988 -4.632 1.00 0.00 C ATOM 454 C LEU A 28 4.332 1.684 -3.443 1.00 0.00 C ATOM 455 O LEU A 28 5.083 0.707 -3.444 1.00 0.00 O ATOM 456 CB LEU A 28 2.666 0.733 -5.049 1.00 0.00 C ATOM 457 CG LEU A 28 1.894 0.854 -6.365 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.720 0.323 -7.527 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.563 0.128 -6.269 1.00 0.00 C ATOM 0 H LEU A 28 4.565 1.780 -6.377 1.00 0.00 H new ATOM 0 HA LEU A 28 2.712 2.752 -4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.370 -0.094 -5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.964 0.475 -4.256 1.00 0.00 H new ATOM 0 HG LEU A 28 1.695 1.909 -6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.151 0.419 -8.452 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.644 0.896 -7.608 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.958 -0.727 -7.355 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.027 0.224 -7.213 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.738 -0.927 -6.057 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.033 0.565 -5.468 1.00 0.00 H new ATOM 471 N ASN A 29 4.246 2.520 -2.427 1.00 0.00 N ATOM 472 CA ASN A 29 5.119 2.408 -1.279 1.00 0.00 C ATOM 473 C ASN A 29 4.436 1.612 -0.182 1.00 0.00 C ATOM 474 O ASN A 29 3.209 1.480 -0.181 1.00 0.00 O ATOM 475 CB ASN A 29 5.504 3.801 -0.784 1.00 0.00 C ATOM 476 CG ASN A 29 6.438 4.507 -1.748 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.651 4.428 -1.619 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.881 5.188 -2.737 1.00 0.00 N ATOM 0 H ASN A 29 3.576 3.288 -2.375 1.00 0.00 H new ATOM 0 HA ASN A 29 6.029 1.881 -1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.603 4.399 -0.648 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.983 3.720 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.468 5.667 -3.420 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.865 5.234 -2.816 1.00 0.00 H new ATOM 485 N PRO A 30 5.207 1.033 0.750 1.00 0.00 N ATOM 486 CA PRO A 30 4.631 0.283 1.855 1.00 0.00 C ATOM 487 C PRO A 30 3.841 1.192 2.783 1.00 0.00 C ATOM 488 O PRO A 30 4.112 2.389 2.874 1.00 0.00 O ATOM 489 CB PRO A 30 5.841 -0.318 2.573 1.00 0.00 C ATOM 490 CG PRO A 30 6.992 0.543 2.189 1.00 0.00 C ATOM 491 CD PRO A 30 6.684 1.066 0.809 1.00 0.00 C ATOM 0 HA PRO A 30 3.927 -0.478 1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.696 -0.322 3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.005 -1.352 2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.118 1.362 2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.922 -0.026 2.191 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.069 2.076 0.667 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.131 0.443 0.034 1.00 0.00 H new ATOM 499 N ILE A 31 2.863 0.618 3.464 1.00 0.00 N ATOM 500 CA ILE A 31 2.020 1.361 4.398 1.00 0.00 C ATOM 501 C ILE A 31 2.848 1.932 5.557 1.00 0.00 C ATOM 502 O ILE A 31 2.386 2.797 6.303 1.00 0.00 O ATOM 503 CB ILE A 31 0.889 0.463 4.961 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.429 -0.572 5.963 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.175 -0.249 3.820 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.227 -1.697 5.332 1.00 0.00 C ATOM 0 H ILE A 31 2.628 -0.372 3.389 1.00 0.00 H new ATOM 0 HA ILE A 31 1.573 2.187 3.845 1.00 0.00 H new ATOM 0 HB ILE A 31 0.187 1.107 5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.058 -0.061 6.692 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.590 -1.001 6.511 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.618 -0.878 4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.256 0.489 3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.887 -0.868 3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.569 -2.380 6.109 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.598 -2.237 4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.088 -1.283 4.808 1.00 0.00 H new ATOM 518 N ARG A 32 4.079 1.441 5.689 1.00 0.00 N ATOM 519 CA ARG A 32 4.975 1.863 6.760 1.00 0.00 C ATOM 520 C ARG A 32 5.855 3.028 6.310 1.00 0.00 C ATOM 521 O ARG A 32 6.450 3.718 7.134 1.00 0.00 O ATOM 522 CB ARG A 32 5.865 0.697 7.186 1.00 0.00 C ATOM 523 CG ARG A 32 5.127 -0.625 7.297 1.00 0.00 C ATOM 524 CD ARG A 32 6.025 -1.724 7.834 1.00 0.00 C ATOM 525 NE ARG A 32 7.227 -1.897 7.016 1.00 0.00 N ATOM 526 CZ ARG A 32 8.468 -1.662 7.445 1.00 0.00 C ATOM 527 NH1 ARG A 32 8.693 -1.306 8.708 1.00 0.00 N ATOM 528 NH2 ARG A 32 9.488 -1.801 6.608 1.00 0.00 N ATOM 0 H ARG A 32 4.480 0.745 5.061 1.00 0.00 H new ATOM 0 HA ARG A 32 4.364 2.189 7.602 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.678 0.590 6.467 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.320 0.931 8.149 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.264 -0.507 7.953 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.746 -0.913 6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.314 -1.488 8.858 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.471 -2.662 7.867 1.00 0.00 H new ATOM 0 HE ARG A 32 7.108 -2.218 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.913 -1.211 9.358 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.646 -1.129 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.321 -2.086 5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.439 -1.623 6.930 1.00 0.00 H new ATOM 542 N ALA A 33 5.941 3.231 5.000 1.00 0.00 N ATOM 543 CA ALA A 33 6.760 4.302 4.450 1.00 0.00 C ATOM 544 C ALA A 33 6.059 5.632 4.628 1.00 0.00 C ATOM 545 O ALA A 33 4.832 5.698 4.613 1.00 0.00 O ATOM 546 CB ALA A 33 7.056 4.059 2.979 1.00 0.00 C ATOM 0 H ALA A 33 5.454 2.669 4.302 1.00 0.00 H new ATOM 0 HA ALA A 33 7.707 4.321 4.989 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.669 4.873 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.591 3.116 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.120 4.013 2.422 1.00 0.00 H new ATOM 552 N THR A 34 6.825 6.690 4.788 1.00 0.00 N ATOM 553 CA THR A 34 6.247 7.999 5.007 1.00 0.00 C ATOM 554 C THR A 34 6.045 8.729 3.690 1.00 0.00 C ATOM 555 O THR A 34 5.211 9.635 3.589 1.00 0.00 O ATOM 556 CB THR A 34 7.114 8.844 5.959 1.00 0.00 C ATOM 557 OG1 THR A 34 8.464 8.916 5.476 1.00 0.00 O ATOM 558 CG2 THR A 34 7.105 8.240 7.354 1.00 0.00 C ATOM 0 H THR A 34 7.845 6.670 4.771 1.00 0.00 H new ATOM 0 HA THR A 34 5.274 7.852 5.476 1.00 0.00 H new ATOM 0 HB THR A 34 6.697 9.850 6.000 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.003 9.457 6.090 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.722 8.847 8.017 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.083 8.213 7.732 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.504 7.226 7.314 1.00 0.00 H new ATOM 566 N LYS A 35 6.792 8.325 2.670 1.00 0.00 N ATOM 567 CA LYS A 35 6.653 8.929 1.368 1.00 0.00 C ATOM 568 C LYS A 35 7.170 8.021 0.271 1.00 0.00 C ATOM 569 O LYS A 35 7.540 6.874 0.499 1.00 0.00 O ATOM 570 CB LYS A 35 7.379 10.272 1.316 1.00 0.00 C ATOM 571 CG LYS A 35 8.891 10.184 1.441 1.00 0.00 C ATOM 572 CD LYS A 35 9.487 11.563 1.657 1.00 0.00 C ATOM 573 CE LYS A 35 10.907 11.495 2.195 1.00 0.00 C ATOM 574 NZ LYS A 35 11.409 12.836 2.597 1.00 0.00 N ATOM 0 H LYS A 35 7.493 7.586 2.727 1.00 0.00 H new ATOM 0 HA LYS A 35 5.588 9.091 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.134 10.765 0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.999 10.906 2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.156 9.532 2.274 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.311 9.737 0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.483 12.111 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.862 12.122 2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.939 10.823 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.564 11.074 1.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.380 12.749 2.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.402 13.471 1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.796 13.227 3.341 1.00 0.00 H new ATOM 588 N CYS A 36 7.160 8.566 -0.925 1.00 0.00 N ATOM 589 CA CYS A 36 7.617 7.883 -2.114 1.00 0.00 C ATOM 590 C CYS A 36 9.101 7.568 -2.046 1.00 0.00 C ATOM 591 O CYS A 36 9.908 8.452 -1.781 1.00 0.00 O ATOM 592 CB CYS A 36 7.369 8.799 -3.286 1.00 0.00 C ATOM 593 SG CYS A 36 7.756 8.117 -4.919 1.00 0.00 S ATOM 0 H CYS A 36 6.828 9.514 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 36 7.080 6.939 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.320 9.094 -3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.956 9.706 -3.144 1.00 0.00 H new ATOM 0 HG CYS A 36 6.819 8.444 -5.759 1.00 0.00 H new ATOM 598 N ARG A 37 9.458 6.328 -2.326 1.00 0.00 N ATOM 599 CA ARG A 37 10.860 5.929 -2.373 1.00 0.00 C ATOM 600 C ARG A 37 11.448 6.191 -3.760 1.00 0.00 C ATOM 601 O ARG A 37 12.520 5.693 -4.102 1.00 0.00 O ATOM 602 CB ARG A 37 11.006 4.452 -1.976 1.00 0.00 C ATOM 603 CG ARG A 37 10.198 3.499 -2.845 1.00 0.00 C ATOM 604 CD ARG A 37 10.018 2.136 -2.185 1.00 0.00 C ATOM 605 NE ARG A 37 11.274 1.395 -2.071 1.00 0.00 N ATOM 606 CZ ARG A 37 11.366 0.151 -1.592 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.281 -0.478 -1.151 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.539 -0.468 -1.561 1.00 0.00 N ATOM 0 H ARG A 37 8.798 5.576 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 37 11.420 6.529 -1.656 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.058 4.174 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.697 4.332 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.220 3.935 -3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.697 3.373 -3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.589 2.271 -1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.305 1.548 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 37 12.131 1.856 -2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.375 -0.011 -1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.355 -1.428 -0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.375 0.006 -1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.605 -1.418 -1.195 1.00 0.00 H new ATOM 622 N ARG A 38 10.732 6.981 -4.553 1.00 0.00 N ATOM 623 CA ARG A 38 11.213 7.391 -5.871 1.00 0.00 C ATOM 624 C ARG A 38 11.504 8.886 -5.911 1.00 0.00 C ATOM 625 O ARG A 38 12.581 9.297 -6.332 1.00 0.00 O ATOM 626 CB ARG A 38 10.203 7.033 -6.969 1.00 0.00 C ATOM 627 CG ARG A 38 10.431 5.671 -7.611 1.00 0.00 C ATOM 628 CD ARG A 38 10.381 4.546 -6.594 1.00 0.00 C ATOM 629 NE ARG A 38 10.560 3.237 -7.212 1.00 0.00 N ATOM 630 CZ ARG A 38 11.349 2.286 -6.720 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.086 2.519 -5.640 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.421 1.105 -7.316 1.00 0.00 N ATOM 0 H ARG A 38 9.814 7.352 -4.307 1.00 0.00 H new ATOM 0 HA ARG A 38 12.139 6.847 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.199 7.058 -6.545 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.241 7.798 -7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.675 5.501 -8.377 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.399 5.664 -8.112 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.157 4.701 -5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.424 4.572 -6.072 1.00 0.00 H new ATOM 0 HE ARG A 38 10.050 3.039 -8.073 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.049 3.431 -5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.689 1.786 -5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.870 0.923 -8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.027 0.378 -6.936 1.00 0.00 H new ATOM 646 N CYS A 39 10.557 9.701 -5.457 1.00 0.00 N ATOM 647 CA CYS A 39 10.737 11.157 -5.510 1.00 0.00 C ATOM 648 C CYS A 39 10.676 11.781 -4.122 1.00 0.00 C ATOM 649 O CYS A 39 11.037 12.944 -3.954 1.00 0.00 O ATOM 650 CB CYS A 39 9.730 11.845 -6.459 1.00 0.00 C ATOM 651 SG CYS A 39 7.961 11.630 -6.040 1.00 0.00 S ATOM 0 H CYS A 39 9.672 9.392 -5.055 1.00 0.00 H new ATOM 0 HA CYS A 39 11.734 11.325 -5.918 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.951 12.912 -6.480 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.893 11.465 -7.468 1.00 0.00 H new ATOM 0 HG CYS A 39 7.757 10.414 -5.627 1.00 0.00 H new ATOM 656 N HIS A 40 10.234 11.006 -3.119 1.00 0.00 N ATOM 657 CA HIS A 40 10.219 11.485 -1.737 1.00 0.00 C ATOM 658 C HIS A 40 9.385 12.758 -1.605 1.00 0.00 C ATOM 659 O HIS A 40 9.739 13.669 -0.867 1.00 0.00 O ATOM 660 CB HIS A 40 11.651 11.753 -1.256 1.00 0.00 C ATOM 661 CG HIS A 40 12.534 10.544 -1.271 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.674 10.451 -2.038 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.449 9.383 -0.587 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.251 9.285 -1.821 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.529 8.616 -0.943 1.00 0.00 N ATOM 0 H HIS A 40 9.886 10.055 -3.242 1.00 0.00 H new ATOM 0 HA HIS A 40 9.767 10.711 -1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.097 12.524 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.614 12.151 -0.242 1.00 0.00 H new ATOM 0 HD2 HIS A 40 11.673 9.109 0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.162 8.936 -2.285 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.739 7.683 -0.588 1.00 0.00 H new ATOM 674 N SER A 41 8.255 12.791 -2.287 1.00 0.00 N ATOM 675 CA SER A 41 7.460 14.007 -2.366 1.00 0.00 C ATOM 676 C SER A 41 6.213 13.890 -1.494 1.00 0.00 C ATOM 677 O SER A 41 5.340 14.754 -1.522 1.00 0.00 O ATOM 678 CB SER A 41 7.078 14.288 -3.826 1.00 0.00 C ATOM 679 OG SER A 41 6.636 15.623 -3.993 1.00 0.00 O ATOM 0 H SER A 41 7.867 11.995 -2.793 1.00 0.00 H new ATOM 0 HA SER A 41 8.054 14.841 -1.994 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.937 14.103 -4.471 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.292 13.600 -4.138 1.00 0.00 H new ATOM 0 HG SER A 41 6.014 15.854 -3.272 1.00 0.00 H new ATOM 685 N THR A 42 6.157 12.809 -0.712 1.00 0.00 N ATOM 686 CA THR A 42 5.020 12.504 0.172 1.00 0.00 C ATOM 687 C THR A 42 3.685 12.517 -0.579 1.00 0.00 C ATOM 688 O THR A 42 2.619 12.558 0.032 1.00 0.00 O ATOM 689 CB THR A 42 4.950 13.471 1.385 1.00 0.00 C ATOM 690 OG1 THR A 42 4.692 14.818 0.965 1.00 0.00 O ATOM 691 CG2 THR A 42 6.250 13.437 2.172 1.00 0.00 C ATOM 0 H THR A 42 6.902 12.114 -0.671 1.00 0.00 H new ATOM 0 HA THR A 42 5.194 11.495 0.545 1.00 0.00 H new ATOM 0 HB THR A 42 4.129 13.136 2.019 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.596 14.844 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.181 14.121 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.428 12.425 2.537 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.074 13.740 1.526 1.00 0.00 H new ATOM 699 N ASN A 43 3.750 12.419 -1.901 1.00 0.00 N ATOM 700 CA ASN A 43 2.569 12.570 -2.736 1.00 0.00 C ATOM 701 C ASN A 43 2.036 11.202 -3.134 1.00 0.00 C ATOM 702 O ASN A 43 2.138 10.780 -4.290 1.00 0.00 O ATOM 703 CB ASN A 43 2.901 13.407 -3.974 1.00 0.00 C ATOM 704 CG ASN A 43 1.705 14.160 -4.525 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.661 14.480 -5.710 1.00 0.00 O ATOM 706 ND2 ASN A 43 0.726 14.451 -3.677 1.00 0.00 N ATOM 0 H ASN A 43 4.610 12.235 -2.417 1.00 0.00 H new ATOM 0 HA ASN A 43 1.796 13.090 -2.171 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.686 14.120 -3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 43 3.300 12.754 -4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.098 14.957 -4.003 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.797 14.169 -2.699 1.00 0.00 H new ATOM 713 N LEU A 44 1.511 10.498 -2.148 1.00 0.00 N ATOM 714 CA LEU A 44 0.997 9.154 -2.339 1.00 0.00 C ATOM 715 C LEU A 44 -0.505 9.154 -2.123 1.00 0.00 C ATOM 716 O LEU A 44 -1.050 10.103 -1.564 1.00 0.00 O ATOM 717 CB LEU A 44 1.654 8.205 -1.333 1.00 0.00 C ATOM 718 CG LEU A 44 3.145 8.444 -1.093 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.643 7.607 0.078 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.947 8.138 -2.345 1.00 0.00 C ATOM 0 H LEU A 44 1.429 10.842 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 44 1.222 8.821 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.130 8.291 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.518 7.181 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 44 3.284 9.497 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.706 7.792 0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.093 7.879 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.486 6.550 -0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.005 8.315 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.799 7.095 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.614 8.784 -3.157 1.00 0.00 H new ATOM 732 N ARG A 45 -1.178 8.111 -2.574 1.00 0.00 N ATOM 733 CA ARG A 45 -2.575 7.928 -2.229 1.00 0.00 C ATOM 734 C ARG A 45 -2.833 6.487 -1.816 1.00 0.00 C ATOM 735 O ARG A 45 -2.552 5.550 -2.568 1.00 0.00 O ATOM 736 CB ARG A 45 -3.521 8.368 -3.357 1.00 0.00 C ATOM 737 CG ARG A 45 -3.395 7.607 -4.662 1.00 0.00 C ATOM 738 CD ARG A 45 -2.656 8.434 -5.696 1.00 0.00 C ATOM 739 NE ARG A 45 -3.136 8.183 -7.055 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.362 7.804 -8.072 1.00 0.00 C ATOM 741 NH1 ARG A 45 -1.095 7.481 -7.863 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.863 7.725 -9.294 1.00 0.00 N ATOM 0 H ARG A 45 -0.785 7.385 -3.173 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.791 8.576 -1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.547 8.274 -3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.349 9.425 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.865 6.670 -4.492 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.386 7.350 -5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.772 9.492 -5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.590 8.211 -5.642 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.132 8.307 -7.237 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.707 7.522 -6.920 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.507 7.192 -8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.843 7.954 -9.459 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.269 7.435 -10.071 1.00 0.00 H new ATOM 756 N LEU A 46 -3.324 6.325 -0.595 1.00 0.00 N ATOM 757 CA LEU A 46 -3.627 5.010 -0.049 1.00 0.00 C ATOM 758 C LEU A 46 -4.894 4.474 -0.700 1.00 0.00 C ATOM 759 O LEU A 46 -5.981 5.025 -0.507 1.00 0.00 O ATOM 760 CB LEU A 46 -3.786 5.107 1.483 1.00 0.00 C ATOM 761 CG LEU A 46 -3.873 3.778 2.263 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.251 3.144 2.146 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.814 2.807 1.782 1.00 0.00 C ATOM 0 H LEU A 46 -3.522 7.097 0.042 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.810 4.320 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.943 5.676 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.686 5.684 1.694 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.697 4.008 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.271 2.211 2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.001 3.826 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.470 2.940 1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.892 1.876 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.961 2.604 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.826 3.241 1.934 1.00 0.00 H new ATOM 775 N LYS A 47 -4.744 3.417 -1.489 1.00 0.00 N ATOM 776 CA LYS A 47 -5.877 2.804 -2.158 1.00 0.00 C ATOM 777 C LYS A 47 -6.822 2.183 -1.139 1.00 0.00 C ATOM 778 O LYS A 47 -6.441 1.295 -0.373 1.00 0.00 O ATOM 779 CB LYS A 47 -5.416 1.746 -3.160 1.00 0.00 C ATOM 780 CG LYS A 47 -4.747 2.308 -4.404 1.00 0.00 C ATOM 781 CD LYS A 47 -4.457 1.206 -5.407 1.00 0.00 C ATOM 782 CE LYS A 47 -4.009 1.762 -6.747 1.00 0.00 C ATOM 783 NZ LYS A 47 -3.874 0.687 -7.763 1.00 0.00 N ATOM 0 H LYS A 47 -3.848 2.969 -1.679 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.408 3.584 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.721 1.070 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.277 1.151 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.391 3.060 -4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.819 2.808 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.684 0.549 -5.010 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.351 0.598 -5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.729 2.504 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.054 2.275 -6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.567 1.100 -8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.169 -0.007 -7.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.791 0.215 -7.893 1.00 0.00 H new