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 -155:sc= 1.23 USER MOD Set 1.2: A 25 CYS SG : rot 131:sc= 0.442 USER MOD Set 1.3: A 36 CYS SG : rot 141:sc= 1.94 USER MOD Set 1.4: A 39 CYS SG : rot -39:sc= 0.906 USER MOD Set 1.5: A 41 SER OG : rot 111:sc= 0.367 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.505 (180deg=-1.62!) USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= 1.24 (180deg=1.13) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0379 (180deg=-0.244) USER MOD Single : A 29 ASN : amide:sc= -2.73! C(o=-2.7!,f=-9.5!) 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 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00625 USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.467 -0.677 -0.353 1.00 0.00 N ATOM 310 CA LYS A 19 -0.345 0.236 -0.242 1.00 0.00 C ATOM 311 C LYS A 19 -0.702 1.614 -0.790 1.00 0.00 C ATOM 312 O LYS A 19 -1.765 1.804 -1.389 1.00 0.00 O ATOM 313 CB LYS A 19 0.844 -0.326 -1.012 1.00 0.00 C ATOM 314 CG LYS A 19 1.264 -1.716 -0.566 1.00 0.00 C ATOM 315 CD LYS A 19 2.050 -1.686 0.731 1.00 0.00 C ATOM 316 CE LYS A 19 2.989 -2.878 0.813 1.00 0.00 C ATOM 317 NZ LYS A 19 3.843 -2.996 -0.402 1.00 0.00 N ATOM 0 HA LYS A 19 -0.090 0.342 0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.596 -0.355 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.690 0.352 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.378 -2.338 -0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.869 -2.179 -1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.622 -0.760 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.365 -1.697 1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.623 -2.781 1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.407 -3.791 0.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.765 -3.400 -0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.377 -3.616 -1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.984 -2.054 -0.820 1.00 0.00 H new ATOM 331 N LYS A 20 0.199 2.563 -0.582 1.00 0.00 N ATOM 332 CA LYS A 20 0.020 3.924 -1.065 1.00 0.00 C ATOM 333 C LYS A 20 0.817 4.142 -2.337 1.00 0.00 C ATOM 334 O LYS A 20 2.027 3.920 -2.368 1.00 0.00 O ATOM 335 CB LYS A 20 0.478 4.920 -0.005 1.00 0.00 C ATOM 336 CG LYS A 20 -0.041 4.604 1.384 1.00 0.00 C ATOM 337 CD LYS A 20 0.626 5.465 2.435 1.00 0.00 C ATOM 338 CE LYS A 20 2.131 5.260 2.448 1.00 0.00 C ATOM 339 NZ LYS A 20 2.781 6.109 3.481 1.00 0.00 N ATOM 0 H LYS A 20 1.071 2.412 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.038 4.078 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.568 4.939 0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.148 5.919 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.119 4.760 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.135 3.552 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.402 6.514 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.216 5.226 3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.356 4.211 2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.542 5.498 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.706 5.704 3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.914 7.070 3.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.179 6.147 4.328 1.00 0.00 H new ATOM 353 N VAL A 21 0.145 4.603 -3.372 1.00 0.00 N ATOM 354 CA VAL A 21 0.778 4.809 -4.654 1.00 0.00 C ATOM 355 C VAL A 21 1.058 6.291 -4.876 1.00 0.00 C ATOM 356 O VAL A 21 0.187 7.139 -4.684 1.00 0.00 O ATOM 357 CB VAL A 21 -0.080 4.233 -5.809 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.483 4.817 -5.809 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.591 4.465 -7.151 1.00 0.00 C ATOM 0 H VAL A 21 -0.846 4.843 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 21 1.726 4.272 -4.650 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.166 3.159 -5.645 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.055 4.390 -6.633 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.975 4.582 -4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.427 5.899 -5.929 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.031 4.052 -7.945 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.722 5.535 -7.312 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.565 3.975 -7.161 1.00 0.00 H new ATOM 369 N CYS A 22 2.297 6.594 -5.217 1.00 0.00 N ATOM 370 CA CYS A 22 2.703 7.950 -5.551 1.00 0.00 C ATOM 371 C CYS A 22 1.912 8.471 -6.740 1.00 0.00 C ATOM 372 O CYS A 22 1.824 7.801 -7.765 1.00 0.00 O ATOM 373 CB CYS A 22 4.191 7.954 -5.883 1.00 0.00 C ATOM 374 SG CYS A 22 4.853 9.516 -6.559 1.00 0.00 S ATOM 0 H CYS A 22 3.051 5.909 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 22 2.508 8.600 -4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.746 7.708 -4.978 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.385 7.158 -6.602 1.00 0.00 H new ATOM 0 HG CYS A 22 5.911 9.266 -7.272 1.00 0.00 H new ATOM 379 N ARG A 23 1.353 9.667 -6.610 1.00 0.00 N ATOM 380 CA ARG A 23 0.582 10.262 -7.698 1.00 0.00 C ATOM 381 C ARG A 23 1.500 10.725 -8.835 1.00 0.00 C ATOM 382 O ARG A 23 1.040 11.017 -9.937 1.00 0.00 O ATOM 383 CB ARG A 23 -0.237 11.450 -7.186 1.00 0.00 C ATOM 384 CG ARG A 23 0.618 12.600 -6.685 1.00 0.00 C ATOM 385 CD ARG A 23 -0.210 13.845 -6.425 1.00 0.00 C ATOM 386 NE ARG A 23 -1.094 13.705 -5.269 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.047 14.582 -4.959 1.00 0.00 C ATOM 388 NH1 ARG A 23 -2.289 15.614 -5.757 1.00 0.00 N ATOM 389 NH2 ARG A 23 -2.769 14.418 -3.858 1.00 0.00 N ATOM 0 H ARG A 23 1.417 10.242 -5.770 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.093 9.498 -8.083 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.883 11.809 -7.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.888 11.113 -6.379 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.126 12.303 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.392 12.825 -7.419 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.457 14.693 -6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.807 14.070 -7.309 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.974 12.891 -4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.744 15.737 -6.611 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.020 16.284 -5.517 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.594 13.619 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.499 15.090 -3.622 1.00 0.00 H new ATOM 403 N LYS A 24 2.801 10.764 -8.566 1.00 0.00 N ATOM 404 CA LYS A 24 3.761 11.331 -9.502 1.00 0.00 C ATOM 405 C LYS A 24 4.400 10.236 -10.354 1.00 0.00 C ATOM 406 O LYS A 24 4.429 10.332 -11.582 1.00 0.00 O ATOM 407 CB LYS A 24 4.842 12.112 -8.740 1.00 0.00 C ATOM 408 CG LYS A 24 4.283 13.101 -7.724 1.00 0.00 C ATOM 409 CD LYS A 24 3.418 14.168 -8.379 1.00 0.00 C ATOM 410 CE LYS A 24 4.249 15.159 -9.181 1.00 0.00 C ATOM 411 NZ LYS A 24 5.136 15.976 -8.311 1.00 0.00 N ATOM 0 H LYS A 24 3.214 10.408 -7.704 1.00 0.00 H new ATOM 0 HA LYS A 24 3.232 12.014 -10.166 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.493 11.405 -8.225 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.461 12.652 -9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.694 12.563 -6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.106 13.578 -7.193 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.688 13.692 -9.034 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.857 14.702 -7.612 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.854 14.619 -9.910 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.586 15.817 -9.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.475 16.804 -8.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.605 16.294 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.949 15.402 -8.008 1.00 0.00 H new ATOM 425 N CYS A 25 4.904 9.191 -9.705 1.00 0.00 N ATOM 426 CA CYS A 25 5.545 8.093 -10.424 1.00 0.00 C ATOM 427 C CYS A 25 4.564 6.959 -10.651 1.00 0.00 C ATOM 428 O CYS A 25 4.584 6.292 -11.687 1.00 0.00 O ATOM 429 CB CYS A 25 6.736 7.526 -9.644 1.00 0.00 C ATOM 430 SG CYS A 25 7.812 8.761 -8.861 1.00 0.00 S ATOM 0 H CYS A 25 4.882 9.080 -8.691 1.00 0.00 H new ATOM 0 HA CYS A 25 5.889 8.501 -11.374 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.357 6.857 -8.872 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.338 6.922 -10.322 1.00 0.00 H new ATOM 0 HG CYS A 25 8.015 8.435 -7.619 1.00 0.00 H new ATOM 435 N GLY A 26 3.690 6.765 -9.679 1.00 0.00 N ATOM 436 CA GLY A 26 2.928 5.543 -9.611 1.00 0.00 C ATOM 437 C GLY A 26 3.650 4.516 -8.765 1.00 0.00 C ATOM 438 O GLY A 26 3.363 3.321 -8.829 1.00 0.00 O ATOM 0 H GLY A 26 3.495 7.435 -8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.944 5.744 -9.188 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.770 5.150 -10.615 1.00 0.00 H new ATOM 442 N ALA A 27 4.596 4.998 -7.967 1.00 0.00 N ATOM 443 CA ALA A 27 5.385 4.137 -7.106 1.00 0.00 C ATOM 444 C ALA A 27 4.612 3.806 -5.844 1.00 0.00 C ATOM 445 O ALA A 27 4.319 4.691 -5.036 1.00 0.00 O ATOM 446 CB ALA A 27 6.712 4.802 -6.755 1.00 0.00 C ATOM 0 H ALA A 27 4.833 5.988 -7.901 1.00 0.00 H new ATOM 0 HA ALA A 27 5.594 3.211 -7.641 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.290 4.142 -6.109 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.273 4.999 -7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.522 5.742 -6.237 1.00 0.00 H new ATOM 452 N LEU A 28 4.270 2.540 -5.688 1.00 0.00 N ATOM 453 CA LEU A 28 3.541 2.089 -4.517 1.00 0.00 C ATOM 454 C LEU A 28 4.518 1.813 -3.389 1.00 0.00 C ATOM 455 O LEU A 28 5.355 0.915 -3.483 1.00 0.00 O ATOM 456 CB LEU A 28 2.727 0.830 -4.827 1.00 0.00 C ATOM 457 CG LEU A 28 1.936 0.877 -6.134 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.686 0.152 -7.240 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.547 0.287 -5.943 1.00 0.00 C ATOM 0 H LEU A 28 4.486 1.804 -6.360 1.00 0.00 H new ATOM 0 HA LEU A 28 2.846 2.873 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.405 -0.023 -4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.032 0.653 -4.006 1.00 0.00 H new ATOM 0 HG LEU A 28 1.822 1.920 -6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.107 0.197 -8.162 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.654 0.628 -7.396 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.836 -0.890 -6.956 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.001 0.330 -6.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.634 -0.751 -5.621 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.010 0.858 -5.186 1.00 0.00 H new ATOM 471 N ASN A 29 4.417 2.588 -2.327 1.00 0.00 N ATOM 472 CA ASN A 29 5.346 2.476 -1.225 1.00 0.00 C ATOM 473 C ASN A 29 4.691 1.716 -0.090 1.00 0.00 C ATOM 474 O ASN A 29 3.461 1.670 0.001 1.00 0.00 O ATOM 475 CB ASN A 29 5.786 3.865 -0.764 1.00 0.00 C ATOM 476 CG ASN A 29 6.685 4.547 -1.779 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.904 4.448 -1.709 1.00 0.00 O ATOM 478 ND2 ASN A 29 6.091 5.235 -2.742 1.00 0.00 N ATOM 0 H ASN A 29 3.699 3.302 -2.206 1.00 0.00 H new ATOM 0 HA ASN A 29 6.232 1.930 -1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.906 4.483 -0.587 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.312 3.781 0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.651 5.703 -3.455 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.073 5.297 -2.771 1.00 0.00 H new ATOM 485 N PRO A 30 5.486 1.085 0.784 1.00 0.00 N ATOM 486 CA PRO A 30 4.940 0.344 1.908 1.00 0.00 C ATOM 487 C PRO A 30 4.183 1.266 2.845 1.00 0.00 C ATOM 488 O PRO A 30 4.451 2.466 2.900 1.00 0.00 O ATOM 489 CB PRO A 30 6.168 -0.250 2.605 1.00 0.00 C ATOM 490 CG PRO A 30 7.319 0.571 2.140 1.00 0.00 C ATOM 491 CD PRO A 30 6.961 1.056 0.758 1.00 0.00 C ATOM 0 HA PRO A 30 4.229 -0.421 1.595 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.065 -0.205 3.689 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.301 -1.299 2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.495 1.410 2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.235 -0.019 2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.380 2.042 0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.337 0.385 -0.014 1.00 0.00 H new ATOM 499 N ILE A 31 3.239 0.708 3.578 1.00 0.00 N ATOM 500 CA ILE A 31 2.456 1.482 4.529 1.00 0.00 C ATOM 501 C ILE A 31 3.360 2.044 5.636 1.00 0.00 C ATOM 502 O ILE A 31 2.960 2.916 6.403 1.00 0.00 O ATOM 503 CB ILE A 31 1.324 0.634 5.155 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.868 -0.373 6.185 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.541 -0.087 4.064 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.675 -1.511 5.595 1.00 0.00 C ATOM 0 H ILE A 31 2.993 -0.281 3.535 1.00 0.00 H new ATOM 0 HA ILE A 31 1.999 2.308 3.983 1.00 0.00 H new ATOM 0 HB ILE A 31 0.654 1.312 5.684 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.491 0.162 6.902 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.029 -0.791 6.742 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.253 -0.680 4.518 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.104 0.645 3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.211 -0.742 3.508 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.016 -2.168 6.395 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.053 -2.077 4.901 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.537 -1.108 5.064 1.00 0.00 H new ATOM 518 N ARG A 32 4.586 1.527 5.698 1.00 0.00 N ATOM 519 CA ARG A 32 5.575 1.978 6.668 1.00 0.00 C ATOM 520 C ARG A 32 6.337 3.194 6.155 1.00 0.00 C ATOM 521 O ARG A 32 6.876 3.973 6.939 1.00 0.00 O ATOM 522 CB ARG A 32 6.569 0.860 6.969 1.00 0.00 C ATOM 523 CG ARG A 32 5.925 -0.415 7.478 1.00 0.00 C ATOM 524 CD ARG A 32 5.170 -0.178 8.776 1.00 0.00 C ATOM 525 NE ARG A 32 4.722 -1.427 9.388 1.00 0.00 N ATOM 526 CZ ARG A 32 4.150 -1.500 10.589 1.00 0.00 C ATOM 527 NH1 ARG A 32 3.880 -0.394 11.272 1.00 0.00 N ATOM 528 NH2 ARG A 32 3.829 -2.681 11.098 1.00 0.00 N ATOM 0 H ARG A 32 4.918 0.787 5.079 1.00 0.00 H new ATOM 0 HA ARG A 32 5.041 2.254 7.577 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.132 0.634 6.063 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.286 1.214 7.710 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.241 -0.805 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.692 -1.174 7.635 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.812 0.358 9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.308 0.460 8.582 1.00 0.00 H new ATOM 0 HE ARG A 32 4.855 -2.293 8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.111 0.518 10.878 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.442 -0.456 12.191 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.020 -3.533 10.570 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.391 -2.738 12.017 1.00 0.00 H new ATOM 542 N ALA A 33 6.383 3.350 4.837 1.00 0.00 N ATOM 543 CA ALA A 33 7.133 4.437 4.226 1.00 0.00 C ATOM 544 C ALA A 33 6.426 5.760 4.443 1.00 0.00 C ATOM 545 O ALA A 33 5.199 5.821 4.470 1.00 0.00 O ATOM 546 CB ALA A 33 7.330 4.192 2.740 1.00 0.00 C ATOM 0 H ALA A 33 5.910 2.737 4.173 1.00 0.00 H new ATOM 0 HA ALA A 33 8.112 4.478 4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.893 5.018 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.880 3.262 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.358 4.119 2.251 1.00 0.00 H new ATOM 552 N THR A 34 7.201 6.815 4.585 1.00 0.00 N ATOM 553 CA THR A 34 6.642 8.127 4.841 1.00 0.00 C ATOM 554 C THR A 34 6.347 8.854 3.540 1.00 0.00 C ATOM 555 O THR A 34 5.400 9.636 3.451 1.00 0.00 O ATOM 556 CB THR A 34 7.592 8.971 5.709 1.00 0.00 C ATOM 557 OG1 THR A 34 8.895 9.035 5.108 1.00 0.00 O ATOM 558 CG2 THR A 34 7.706 8.377 7.101 1.00 0.00 C ATOM 0 H THR A 34 8.219 6.790 4.528 1.00 0.00 H new ATOM 0 HA THR A 34 5.707 7.987 5.383 1.00 0.00 H new ATOM 0 HB THR A 34 7.181 9.978 5.782 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.488 9.576 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.381 8.986 7.702 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.722 8.356 7.569 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.097 7.362 7.032 1.00 0.00 H new ATOM 566 N LYS A 35 7.148 8.576 2.528 1.00 0.00 N ATOM 567 CA LYS A 35 6.991 9.218 1.242 1.00 0.00 C ATOM 568 C LYS A 35 7.420 8.278 0.136 1.00 0.00 C ATOM 569 O LYS A 35 7.834 7.147 0.387 1.00 0.00 O ATOM 570 CB LYS A 35 7.818 10.506 1.181 1.00 0.00 C ATOM 571 CG LYS A 35 9.319 10.276 1.205 1.00 0.00 C ATOM 572 CD LYS A 35 10.076 11.565 1.463 1.00 0.00 C ATOM 573 CE LYS A 35 11.427 11.288 2.102 1.00 0.00 C ATOM 574 NZ LYS A 35 12.150 12.537 2.458 1.00 0.00 N ATOM 0 H LYS A 35 7.916 7.907 2.575 1.00 0.00 H new ATOM 0 HA LYS A 35 5.939 9.471 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.558 11.050 0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.544 11.142 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.564 9.548 1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.638 9.850 0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.217 12.101 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.488 12.212 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.285 10.685 2.999 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.037 10.701 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.065 12.297 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.310 13.102 1.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.582 13.087 3.133 1.00 0.00 H new ATOM 588 N CYS A 36 7.311 8.763 -1.081 1.00 0.00 N ATOM 589 CA CYS A 36 7.743 8.031 -2.252 1.00 0.00 C ATOM 590 C CYS A 36 9.236 7.760 -2.205 1.00 0.00 C ATOM 591 O CYS A 36 10.027 8.673 -1.989 1.00 0.00 O ATOM 592 CB CYS A 36 7.417 8.859 -3.469 1.00 0.00 C ATOM 593 SG CYS A 36 7.919 8.161 -5.064 1.00 0.00 S ATOM 0 H CYS A 36 6.918 9.681 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 36 7.229 7.070 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.340 9.027 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.890 9.835 -3.357 1.00 0.00 H new ATOM 0 HG CYS A 36 7.000 8.401 -5.951 1.00 0.00 H new ATOM 598 N ARG A 37 9.628 6.517 -2.419 1.00 0.00 N ATOM 599 CA ARG A 37 11.042 6.171 -2.426 1.00 0.00 C ATOM 600 C ARG A 37 11.643 6.352 -3.816 1.00 0.00 C ATOM 601 O ARG A 37 12.751 5.898 -4.089 1.00 0.00 O ATOM 602 CB ARG A 37 11.254 4.743 -1.910 1.00 0.00 C ATOM 603 CG ARG A 37 10.626 3.663 -2.777 1.00 0.00 C ATOM 604 CD ARG A 37 10.572 2.329 -2.047 1.00 0.00 C ATOM 605 NE ARG A 37 11.893 1.900 -1.583 1.00 0.00 N ATOM 606 CZ ARG A 37 12.135 1.444 -0.352 1.00 0.00 C ATOM 607 NH1 ARG A 37 11.158 1.412 0.548 1.00 0.00 N ATOM 608 NH2 ARG A 37 13.354 1.038 -0.017 1.00 0.00 N ATOM 0 H ARG A 37 8.995 5.735 -2.589 1.00 0.00 H new ATOM 0 HA ARG A 37 11.562 6.852 -1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.324 4.553 -1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.843 4.669 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.618 3.964 -3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.200 3.553 -3.697 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.898 2.410 -1.194 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.157 1.570 -2.710 1.00 0.00 H new ATOM 0 HE ARG A 37 12.673 1.953 -2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.224 1.736 0.298 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.342 1.064 1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.110 1.074 -0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.535 0.690 0.925 1.00 0.00 H new ATOM 622 N ARG A 38 10.900 7.023 -4.688 1.00 0.00 N ATOM 623 CA ARG A 38 11.405 7.362 -6.013 1.00 0.00 C ATOM 624 C ARG A 38 11.652 8.860 -6.145 1.00 0.00 C ATOM 625 O ARG A 38 12.725 9.276 -6.573 1.00 0.00 O ATOM 626 CB ARG A 38 10.452 6.874 -7.106 1.00 0.00 C ATOM 627 CG ARG A 38 10.924 5.600 -7.784 1.00 0.00 C ATOM 628 CD ARG A 38 11.095 4.460 -6.794 1.00 0.00 C ATOM 629 NE ARG A 38 11.743 3.304 -7.410 1.00 0.00 N ATOM 630 CZ ARG A 38 11.291 2.055 -7.334 1.00 0.00 C ATOM 631 NH1 ARG A 38 10.178 1.786 -6.661 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.954 1.075 -7.929 1.00 0.00 N ATOM 0 H ARG A 38 9.949 7.342 -4.503 1.00 0.00 H new ATOM 0 HA ARG A 38 12.360 6.852 -6.141 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.467 6.703 -6.671 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.338 7.657 -7.856 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.206 5.310 -8.551 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.872 5.787 -8.289 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.688 4.801 -5.945 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.120 4.167 -6.405 1.00 0.00 H new ATOM 0 HE ARG A 38 12.602 3.466 -7.935 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.666 2.538 -6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.835 0.827 -6.605 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.810 1.278 -8.445 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.608 0.117 -7.871 1.00 0.00 H new ATOM 646 N CYS A 39 10.680 9.676 -5.759 1.00 0.00 N ATOM 647 CA CYS A 39 10.852 11.125 -5.866 1.00 0.00 C ATOM 648 C CYS A 39 10.792 11.795 -4.502 1.00 0.00 C ATOM 649 O CYS A 39 11.022 12.999 -4.392 1.00 0.00 O ATOM 650 CB CYS A 39 9.841 11.771 -6.837 1.00 0.00 C ATOM 651 SG CYS A 39 8.078 11.605 -6.387 1.00 0.00 S ATOM 0 H CYS A 39 9.784 9.373 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 39 11.846 11.286 -6.283 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.075 12.832 -6.921 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.986 11.333 -7.825 1.00 0.00 H new ATOM 0 HG CYS A 39 7.865 10.419 -5.898 1.00 0.00 H new ATOM 656 N HIS A 40 10.496 11.009 -3.458 1.00 0.00 N ATOM 657 CA HIS A 40 10.490 11.516 -2.095 1.00 0.00 C ATOM 658 C HIS A 40 9.487 12.645 -1.953 1.00 0.00 C ATOM 659 O HIS A 40 9.829 13.787 -1.652 1.00 0.00 O ATOM 660 CB HIS A 40 11.886 11.957 -1.660 1.00 0.00 C ATOM 661 CG HIS A 40 12.901 10.856 -1.726 1.00 0.00 C ATOM 662 ND1 HIS A 40 14.029 10.920 -2.512 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.946 9.655 -1.105 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.724 9.807 -2.372 1.00 0.00 C ATOM 665 NE2 HIS A 40 14.088 9.022 -1.523 1.00 0.00 N ATOM 0 H HIS A 40 10.259 10.020 -3.540 1.00 0.00 H new ATOM 0 HA HIS A 40 10.186 10.705 -1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.213 12.782 -2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.838 12.338 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.217 9.267 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.655 9.577 -2.868 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.396 8.096 -1.226 1.00 0.00 H new ATOM 674 N SER A 41 8.246 12.282 -2.177 1.00 0.00 N ATOM 675 CA SER A 41 7.133 13.188 -2.107 1.00 0.00 C ATOM 676 C SER A 41 6.038 12.470 -1.357 1.00 0.00 C ATOM 677 O SER A 41 5.732 11.315 -1.661 1.00 0.00 O ATOM 678 CB SER A 41 6.663 13.572 -3.516 1.00 0.00 C ATOM 679 OG SER A 41 7.694 14.226 -4.239 1.00 0.00 O ATOM 0 H SER A 41 7.980 11.327 -2.418 1.00 0.00 H new ATOM 0 HA SER A 41 7.411 14.112 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.349 12.678 -4.054 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.793 14.225 -3.447 1.00 0.00 H new ATOM 0 HG SER A 41 8.004 13.645 -4.964 1.00 0.00 H new ATOM 685 N THR A 42 5.481 13.118 -0.362 1.00 0.00 N ATOM 686 CA THR A 42 4.512 12.479 0.498 1.00 0.00 C ATOM 687 C THR A 42 3.114 12.551 -0.103 1.00 0.00 C ATOM 688 O THR A 42 2.108 12.460 0.597 1.00 0.00 O ATOM 689 CB THR A 42 4.550 13.123 1.889 1.00 0.00 C ATOM 690 OG1 THR A 42 4.365 14.541 1.773 1.00 0.00 O ATOM 691 CG2 THR A 42 5.889 12.830 2.549 1.00 0.00 C ATOM 0 H THR A 42 5.682 14.090 -0.127 1.00 0.00 H new ATOM 0 HA THR A 42 4.770 11.424 0.594 1.00 0.00 H new ATOM 0 HB THR A 42 3.749 12.708 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.388 14.948 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.915 13.288 3.538 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.019 11.752 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.693 13.240 1.938 1.00 0.00 H new ATOM 699 N ASN A 43 3.073 12.669 -1.424 1.00 0.00 N ATOM 700 CA ASN A 43 1.822 12.721 -2.159 1.00 0.00 C ATOM 701 C ASN A 43 1.456 11.333 -2.643 1.00 0.00 C ATOM 702 O ASN A 43 1.369 11.069 -3.846 1.00 0.00 O ATOM 703 CB ASN A 43 1.926 13.675 -3.345 1.00 0.00 C ATOM 704 CG ASN A 43 1.572 15.105 -2.980 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.416 15.510 -3.080 1.00 0.00 O ATOM 706 ND2 ASN A 43 2.560 15.884 -2.565 1.00 0.00 N ATOM 0 H ASN A 43 3.904 12.731 -2.012 1.00 0.00 H new ATOM 0 HA ASN A 43 1.044 13.090 -1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.941 13.646 -3.741 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.264 13.333 -4.140 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.373 16.855 -2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.507 15.512 -2.495 1.00 0.00 H new ATOM 713 N LEU A 44 1.281 10.443 -1.691 1.00 0.00 N ATOM 714 CA LEU A 44 0.891 9.082 -1.980 1.00 0.00 C ATOM 715 C LEU A 44 -0.585 8.909 -1.671 1.00 0.00 C ATOM 716 O LEU A 44 -1.153 9.675 -0.894 1.00 0.00 O ATOM 717 CB LEU A 44 1.712 8.117 -1.129 1.00 0.00 C ATOM 718 CG LEU A 44 3.177 8.513 -0.929 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.842 7.593 0.082 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.932 8.489 -2.247 1.00 0.00 C ATOM 0 H LEU A 44 1.405 10.642 -0.698 1.00 0.00 H new ATOM 0 HA LEU A 44 1.071 8.868 -3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.239 8.027 -0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.678 7.130 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 44 3.203 9.532 -0.543 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.883 7.888 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.322 7.665 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.799 6.565 -0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.970 8.774 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.896 7.485 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.472 9.191 -2.943 1.00 0.00 H new ATOM 732 N ARG A 45 -1.207 7.925 -2.282 1.00 0.00 N ATOM 733 CA ARG A 45 -2.590 7.608 -1.974 1.00 0.00 C ATOM 734 C ARG A 45 -2.755 6.111 -1.787 1.00 0.00 C ATOM 735 O ARG A 45 -2.416 5.325 -2.670 1.00 0.00 O ATOM 736 CB ARG A 45 -3.545 8.122 -3.058 1.00 0.00 C ATOM 737 CG ARG A 45 -3.215 7.652 -4.464 1.00 0.00 C ATOM 738 CD ARG A 45 -2.432 8.702 -5.236 1.00 0.00 C ATOM 739 NE ARG A 45 -2.264 8.339 -6.641 1.00 0.00 N ATOM 740 CZ ARG A 45 -3.093 8.727 -7.609 1.00 0.00 C ATOM 741 NH1 ARG A 45 -4.174 9.446 -7.317 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.849 8.390 -8.868 1.00 0.00 N ATOM 0 H ARG A 45 -0.782 7.330 -2.993 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.848 8.114 -1.044 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.558 7.805 -2.811 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.539 9.212 -3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.636 6.730 -4.413 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.137 7.421 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.947 9.660 -5.169 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.452 8.834 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.467 7.756 -6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.370 9.702 -6.349 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.806 9.741 -8.061 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.026 7.833 -9.096 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.485 8.688 -9.608 1.00 0.00 H new ATOM 756 N LEU A 46 -3.232 5.719 -0.620 1.00 0.00 N ATOM 757 CA LEU A 46 -3.473 4.316 -0.342 1.00 0.00 C ATOM 758 C LEU A 46 -4.810 3.917 -0.949 1.00 0.00 C ATOM 759 O LEU A 46 -5.830 4.558 -0.686 1.00 0.00 O ATOM 760 CB LEU A 46 -3.443 4.062 1.171 1.00 0.00 C ATOM 761 CG LEU A 46 -3.239 2.603 1.585 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.524 2.527 2.921 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.570 1.869 1.660 1.00 0.00 C ATOM 0 H LEU A 46 -3.459 6.350 0.148 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.689 3.705 -0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.644 4.661 1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.380 4.417 1.601 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.622 2.119 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.387 1.483 3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.551 3.012 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.120 3.031 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.399 0.834 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.213 2.355 2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.053 1.892 0.683 1.00 0.00 H new ATOM 775 N LYS A 47 -4.790 2.877 -1.775 1.00 0.00 N ATOM 776 CA LYS A 47 -5.972 2.473 -2.526 1.00 0.00 C ATOM 777 C LYS A 47 -7.138 2.156 -1.597 1.00 0.00 C ATOM 778 O LYS A 47 -6.997 1.405 -0.629 1.00 0.00 O ATOM 779 CB LYS A 47 -5.650 1.287 -3.433 1.00 0.00 C ATOM 780 CG LYS A 47 -4.578 1.606 -4.464 1.00 0.00 C ATOM 781 CD LYS A 47 -4.434 0.505 -5.501 1.00 0.00 C ATOM 782 CE LYS A 47 -3.409 0.882 -6.560 1.00 0.00 C ATOM 783 NZ LYS A 47 -3.360 -0.101 -7.675 1.00 0.00 N ATOM 0 H LYS A 47 -3.967 2.298 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.276 3.310 -3.154 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.321 0.447 -2.821 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.558 0.971 -3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.824 2.543 -4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.623 1.755 -3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.133 -0.422 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.398 0.318 -5.974 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.648 1.868 -6.958 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.424 0.954 -6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.648 0.199 -8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.106 -1.038 -7.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.292 -0.152 -8.134 1.00 0.00 H new