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= -0.297! USER MOD Set 1.2: A 25 CYS SG : rot -30:sc= -0.202 USER MOD Set 1.3: A 29 ASN : amide:sc= -2.02! C(o=-2.4!,f=-9.4!) USER MOD Set 1.4: A 36 CYS SG : rot -164:sc= 0.322! USER MOD Set 1.5: A 39 CYS SG : rot -130:sc= -0.247 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.314 (180deg=-1.41!) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= 1.12 (180deg=0.706) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.434 X(o=-0.43,f=-0.24) USER MOD Single : A 41 SER OG : rot -39:sc= 0.537 USER MOD Single : A 42 THR OG1 : rot -2:sc= 0.455 USER MOD Single : A 43 ASN : amide:sc= 0.358 K(o=0.36,f=-4!) USER MOD Single : A 47 LYS NZ :NH3+ -159:sc= -0.0909 (180deg=-0.442) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.254 -1.366 -0.527 1.00 0.00 N ATOM 310 CA LYS A 19 -0.154 -0.416 -0.553 1.00 0.00 C ATOM 311 C LYS A 19 -0.602 0.936 -1.091 1.00 0.00 C ATOM 312 O LYS A 19 -1.677 1.065 -1.682 1.00 0.00 O ATOM 313 CB LYS A 19 0.979 -0.945 -1.422 1.00 0.00 C ATOM 314 CG LYS A 19 1.510 -2.294 -0.981 1.00 0.00 C ATOM 315 CD LYS A 19 2.263 -2.195 0.333 1.00 0.00 C ATOM 316 CE LYS A 19 3.314 -3.287 0.442 1.00 0.00 C ATOM 317 NZ LYS A 19 4.239 -3.294 -0.729 1.00 0.00 N ATOM 0 HA LYS A 19 0.193 -0.288 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.629 -1.022 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.796 -0.224 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.682 -2.995 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.170 -2.695 -1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.739 -1.218 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.563 -2.275 1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.889 -3.146 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.822 -4.257 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.182 -3.610 -0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.875 -3.943 -1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.306 -2.334 -1.124 1.00 0.00 H new ATOM 331 N LYS A 20 0.245 1.931 -0.885 1.00 0.00 N ATOM 332 CA LYS A 20 0.003 3.278 -1.378 1.00 0.00 C ATOM 333 C LYS A 20 0.819 3.539 -2.630 1.00 0.00 C ATOM 334 O LYS A 20 2.042 3.400 -2.624 1.00 0.00 O ATOM 335 CB LYS A 20 0.384 4.298 -0.314 1.00 0.00 C ATOM 336 CG LYS A 20 -0.169 3.969 1.060 1.00 0.00 C ATOM 337 CD LYS A 20 0.470 4.814 2.144 1.00 0.00 C ATOM 338 CE LYS A 20 1.971 4.598 2.206 1.00 0.00 C ATOM 339 NZ LYS A 20 2.586 5.434 3.269 1.00 0.00 N ATOM 0 H LYS A 20 1.120 1.828 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.057 3.371 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.471 4.362 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.023 5.281 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.247 4.127 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.001 2.914 1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.260 5.867 1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.026 4.567 3.108 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.183 3.546 2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.417 4.843 1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.536 5.072 3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.659 6.417 2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.995 5.399 4.124 1.00 0.00 H new ATOM 353 N VAL A 21 0.149 3.938 -3.692 1.00 0.00 N ATOM 354 CA VAL A 21 0.821 4.217 -4.941 1.00 0.00 C ATOM 355 C VAL A 21 0.929 5.718 -5.163 1.00 0.00 C ATOM 356 O VAL A 21 -0.058 6.452 -5.118 1.00 0.00 O ATOM 357 CB VAL A 21 0.128 3.538 -6.145 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.331 3.949 -6.256 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.871 3.859 -7.431 1.00 0.00 C ATOM 0 H VAL A 21 -0.861 4.076 -3.713 1.00 0.00 H new ATOM 0 HA VAL A 21 1.823 3.795 -4.869 1.00 0.00 H new ATOM 0 HB VAL A 21 0.155 2.461 -5.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.785 3.452 -7.113 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.860 3.661 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.396 5.029 -6.387 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.372 3.374 -8.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.879 4.938 -7.587 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.896 3.495 -7.359 1.00 0.00 H new ATOM 369 N CYS A 22 2.150 6.163 -5.345 1.00 0.00 N ATOM 370 CA CYS A 22 2.448 7.549 -5.622 1.00 0.00 C ATOM 371 C CYS A 22 1.737 8.041 -6.867 1.00 0.00 C ATOM 372 O CYS A 22 1.767 7.389 -7.903 1.00 0.00 O ATOM 373 CB CYS A 22 3.935 7.646 -5.813 1.00 0.00 C ATOM 374 SG CYS A 22 4.600 9.272 -6.265 1.00 0.00 S ATOM 0 H CYS A 22 2.975 5.565 -5.304 1.00 0.00 H new ATOM 0 HA CYS A 22 2.105 8.172 -4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.417 7.327 -4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.225 6.934 -6.586 1.00 0.00 H new ATOM 0 HG CYS A 22 5.838 9.358 -5.876 1.00 0.00 H new ATOM 379 N ARG A 23 1.103 9.196 -6.764 1.00 0.00 N ATOM 380 CA ARG A 23 0.416 9.782 -7.902 1.00 0.00 C ATOM 381 C ARG A 23 1.367 10.656 -8.722 1.00 0.00 C ATOM 382 O ARG A 23 0.944 11.350 -9.645 1.00 0.00 O ATOM 383 CB ARG A 23 -0.801 10.593 -7.454 1.00 0.00 C ATOM 384 CG ARG A 23 -0.480 11.767 -6.548 1.00 0.00 C ATOM 385 CD ARG A 23 -1.730 12.600 -6.297 1.00 0.00 C ATOM 386 NE ARG A 23 -1.487 13.743 -5.418 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.432 14.315 -4.669 1.00 0.00 C ATOM 388 NH1 ARG A 23 -3.666 13.817 -4.655 1.00 0.00 N ATOM 389 NH2 ARG A 23 -2.135 15.374 -3.925 1.00 0.00 N ATOM 0 H ARG A 23 1.049 9.746 -5.906 1.00 0.00 H new ATOM 0 HA ARG A 23 0.066 8.966 -8.534 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.319 10.965 -8.338 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.492 9.929 -6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.080 11.405 -5.601 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.292 12.386 -7.004 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.119 12.958 -7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.500 11.967 -5.856 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.542 14.125 -5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.891 12.996 -5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.387 14.256 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.186 15.749 -3.927 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.856 15.813 -3.352 1.00 0.00 H new ATOM 403 N LYS A 24 2.659 10.597 -8.402 1.00 0.00 N ATOM 404 CA LYS A 24 3.646 11.422 -9.077 1.00 0.00 C ATOM 405 C LYS A 24 4.357 10.582 -10.116 1.00 0.00 C ATOM 406 O LYS A 24 4.405 10.942 -11.291 1.00 0.00 O ATOM 407 CB LYS A 24 4.663 11.996 -8.085 1.00 0.00 C ATOM 408 CG LYS A 24 4.045 12.796 -6.951 1.00 0.00 C ATOM 409 CD LYS A 24 3.420 14.094 -7.437 1.00 0.00 C ATOM 410 CE LYS A 24 4.452 15.015 -8.069 1.00 0.00 C ATOM 411 NZ LYS A 24 3.930 16.395 -8.243 1.00 0.00 N ATOM 0 H LYS A 24 3.041 9.986 -7.680 1.00 0.00 H new ATOM 0 HA LYS A 24 3.137 12.260 -9.554 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.243 11.176 -7.662 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.361 12.634 -8.626 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.285 12.192 -6.455 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.810 13.019 -6.207 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.638 13.872 -8.163 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.942 14.603 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.346 15.041 -7.446 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.751 14.615 -9.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.663 16.991 -8.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.092 16.374 -8.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.669 16.787 -7.316 1.00 0.00 H new ATOM 425 N CYS A 25 4.908 9.456 -9.678 1.00 0.00 N ATOM 426 CA CYS A 25 5.485 8.516 -10.590 1.00 0.00 C ATOM 427 C CYS A 25 4.588 7.304 -10.761 1.00 0.00 C ATOM 428 O CYS A 25 4.332 6.852 -11.875 1.00 0.00 O ATOM 429 CB CYS A 25 6.852 8.052 -10.118 1.00 0.00 C ATOM 430 SG CYS A 25 7.029 7.490 -8.396 1.00 0.00 S ATOM 0 H CYS A 25 4.960 9.185 -8.696 1.00 0.00 H new ATOM 0 HA CYS A 25 5.593 9.028 -11.546 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.168 7.236 -10.768 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.553 8.872 -10.273 1.00 0.00 H new ATOM 0 HG CYS A 25 6.175 8.119 -7.644 1.00 0.00 H new ATOM 435 N GLY A 26 4.119 6.788 -9.644 1.00 0.00 N ATOM 436 CA GLY A 26 3.351 5.563 -9.644 1.00 0.00 C ATOM 437 C GLY A 26 4.029 4.513 -8.798 1.00 0.00 C ATOM 438 O GLY A 26 3.719 3.327 -8.886 1.00 0.00 O ATOM 0 H GLY A 26 4.258 7.201 -8.722 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.349 5.755 -9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.238 5.198 -10.665 1.00 0.00 H new ATOM 442 N ALA A 27 4.980 4.965 -7.991 1.00 0.00 N ATOM 443 CA ALA A 27 5.706 4.089 -7.090 1.00 0.00 C ATOM 444 C ALA A 27 4.821 3.627 -5.949 1.00 0.00 C ATOM 445 O ALA A 27 4.315 4.443 -5.171 1.00 0.00 O ATOM 446 CB ALA A 27 6.940 4.797 -6.545 1.00 0.00 C ATOM 0 H ALA A 27 5.266 5.943 -7.945 1.00 0.00 H new ATOM 0 HA ALA A 27 6.021 3.211 -7.653 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.475 4.128 -5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.593 5.078 -7.371 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.636 5.692 -6.003 1.00 0.00 H new ATOM 452 N LEU A 28 4.622 2.326 -5.865 1.00 0.00 N ATOM 453 CA LEU A 28 3.860 1.747 -4.779 1.00 0.00 C ATOM 454 C LEU A 28 4.774 1.554 -3.584 1.00 0.00 C ATOM 455 O LEU A 28 5.651 0.689 -3.595 1.00 0.00 O ATOM 456 CB LEU A 28 3.244 0.408 -5.195 1.00 0.00 C ATOM 457 CG LEU A 28 2.570 0.400 -6.569 1.00 0.00 C ATOM 458 CD1 LEU A 28 3.514 -0.143 -7.632 1.00 0.00 C ATOM 459 CD2 LEU A 28 1.284 -0.407 -6.532 1.00 0.00 C ATOM 0 H LEU A 28 4.979 1.649 -6.539 1.00 0.00 H new ATOM 0 HA LEU A 28 3.045 2.422 -4.517 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.026 -0.352 -5.187 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.508 0.116 -4.445 1.00 0.00 H new ATOM 0 HG LEU A 28 2.321 1.429 -6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.013 -0.139 -8.600 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.405 0.483 -7.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.802 -1.163 -7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.821 -0.400 -7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.507 -1.434 -6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.599 0.033 -5.807 1.00 0.00 H new ATOM 471 N ASN A 29 4.581 2.364 -2.563 1.00 0.00 N ATOM 472 CA ASN A 29 5.454 2.341 -1.411 1.00 0.00 C ATOM 473 C ASN A 29 4.829 1.497 -0.320 1.00 0.00 C ATOM 474 O ASN A 29 3.606 1.318 -0.293 1.00 0.00 O ATOM 475 CB ASN A 29 5.712 3.767 -0.912 1.00 0.00 C ATOM 476 CG ASN A 29 6.606 4.547 -1.855 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.823 4.571 -1.698 1.00 0.00 O ATOM 478 ND2 ASN A 29 6.015 5.192 -2.849 1.00 0.00 N ATOM 0 H ASN A 29 3.825 3.047 -2.509 1.00 0.00 H new ATOM 0 HA ASN A 29 6.411 1.902 -1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.762 4.289 -0.799 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.173 3.728 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.574 5.729 -3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.001 5.152 -2.952 1.00 0.00 H new ATOM 485 N PRO A 30 5.640 0.944 0.590 1.00 0.00 N ATOM 486 CA PRO A 30 5.122 0.122 1.662 1.00 0.00 C ATOM 487 C PRO A 30 4.242 0.934 2.591 1.00 0.00 C ATOM 488 O PRO A 30 4.390 2.152 2.699 1.00 0.00 O ATOM 489 CB PRO A 30 6.368 -0.379 2.397 1.00 0.00 C ATOM 490 CG PRO A 30 7.456 0.565 2.022 1.00 0.00 C ATOM 491 CD PRO A 30 7.105 1.098 0.657 1.00 0.00 C ATOM 0 HA PRO A 30 4.501 -0.694 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.211 -0.388 3.476 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.614 -1.399 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.534 1.375 2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.421 0.058 2.005 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.404 2.140 0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.604 0.536 -0.133 1.00 0.00 H new ATOM 499 N ILE A 31 3.323 0.258 3.253 1.00 0.00 N ATOM 500 CA ILE A 31 2.462 0.894 4.236 1.00 0.00 C ATOM 501 C ILE A 31 3.314 1.466 5.376 1.00 0.00 C ATOM 502 O ILE A 31 2.883 2.350 6.113 1.00 0.00 O ATOM 503 CB ILE A 31 1.420 -0.105 4.799 1.00 0.00 C ATOM 504 CG1 ILE A 31 2.064 -1.149 5.735 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.691 -0.795 3.654 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.975 -2.155 5.048 1.00 0.00 C ATOM 0 H ILE A 31 3.151 -0.740 3.128 1.00 0.00 H new ATOM 0 HA ILE A 31 1.920 1.703 3.746 1.00 0.00 H new ATOM 0 HB ILE A 31 0.705 0.463 5.394 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.638 -0.624 6.499 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.271 -1.692 6.249 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.040 -1.496 4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.180 -0.049 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.410 -1.335 3.038 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.379 -2.845 5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.406 -2.713 4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.794 -1.629 4.558 1.00 0.00 H new ATOM 518 N ARG A 32 4.543 0.954 5.480 1.00 0.00 N ATOM 519 CA ARG A 32 5.512 1.393 6.478 1.00 0.00 C ATOM 520 C ARG A 32 6.140 2.732 6.098 1.00 0.00 C ATOM 521 O ARG A 32 6.446 3.548 6.965 1.00 0.00 O ATOM 522 CB ARG A 32 6.619 0.353 6.615 1.00 0.00 C ATOM 523 CG ARG A 32 6.144 -0.991 7.136 1.00 0.00 C ATOM 524 CD ARG A 32 5.889 -0.945 8.636 1.00 0.00 C ATOM 525 NE ARG A 32 7.102 -0.595 9.370 1.00 0.00 N ATOM 526 CZ ARG A 32 7.244 -0.698 10.689 1.00 0.00 C ATOM 527 NH1 ARG A 32 6.243 -1.127 11.448 1.00 0.00 N ATOM 528 NH2 ARG A 32 8.399 -0.362 11.245 1.00 0.00 N ATOM 0 H ARG A 32 4.893 0.217 4.867 1.00 0.00 H new ATOM 0 HA ARG A 32 4.982 1.512 7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.089 0.208 5.642 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.386 0.740 7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.230 -1.281 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.891 -1.753 6.915 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.108 -0.216 8.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.523 -1.914 8.975 1.00 0.00 H new ATOM 0 HE ARG A 32 7.897 -0.247 8.834 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.352 -1.382 11.021 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.364 -1.202 12.458 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.167 -0.029 10.663 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.520 -0.437 12.255 1.00 0.00 H new ATOM 542 N ALA A 33 6.338 2.948 4.801 1.00 0.00 N ATOM 543 CA ALA A 33 6.971 4.169 4.322 1.00 0.00 C ATOM 544 C ALA A 33 6.046 5.348 4.527 1.00 0.00 C ATOM 545 O ALA A 33 4.828 5.199 4.472 1.00 0.00 O ATOM 546 CB ALA A 33 7.343 4.048 2.854 1.00 0.00 C ATOM 0 H ALA A 33 6.069 2.294 4.066 1.00 0.00 H new ATOM 0 HA ALA A 33 7.885 4.327 4.894 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.814 4.973 2.521 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.038 3.219 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.444 3.866 2.265 1.00 0.00 H new ATOM 552 N THR A 34 6.608 6.514 4.760 1.00 0.00 N ATOM 553 CA THR A 34 5.798 7.690 4.990 1.00 0.00 C ATOM 554 C THR A 34 5.391 8.333 3.672 1.00 0.00 C ATOM 555 O THR A 34 4.235 8.719 3.484 1.00 0.00 O ATOM 556 CB THR A 34 6.534 8.712 5.874 1.00 0.00 C ATOM 557 OG1 THR A 34 7.785 9.083 5.273 1.00 0.00 O ATOM 558 CG2 THR A 34 6.786 8.130 7.257 1.00 0.00 C ATOM 0 H THR A 34 7.615 6.673 4.795 1.00 0.00 H new ATOM 0 HA THR A 34 4.898 7.371 5.516 1.00 0.00 H new ATOM 0 HB THR A 34 5.907 9.598 5.968 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.242 9.735 5.845 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.307 8.864 7.871 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.834 7.876 7.724 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.397 7.232 7.168 1.00 0.00 H new ATOM 566 N LYS A 35 6.333 8.403 2.744 1.00 0.00 N ATOM 567 CA LYS A 35 6.086 9.024 1.463 1.00 0.00 C ATOM 568 C LYS A 35 6.729 8.216 0.355 1.00 0.00 C ATOM 569 O LYS A 35 7.218 7.112 0.582 1.00 0.00 O ATOM 570 CB LYS A 35 6.617 10.459 1.452 1.00 0.00 C ATOM 571 CG LYS A 35 8.119 10.578 1.657 1.00 0.00 C ATOM 572 CD LYS A 35 8.516 12.026 1.870 1.00 0.00 C ATOM 573 CE LYS A 35 9.877 12.158 2.534 1.00 0.00 C ATOM 574 NZ LYS A 35 10.203 13.575 2.842 1.00 0.00 N ATOM 0 H LYS A 35 7.277 8.034 2.860 1.00 0.00 H new ATOM 0 HA LYS A 35 5.010 9.053 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.355 10.922 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.111 11.026 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.422 9.982 2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.643 10.176 0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.531 12.542 0.910 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.764 12.520 2.485 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.892 11.573 3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.643 11.742 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.138 13.626 3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.214 14.128 1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.486 13.964 3.487 1.00 0.00 H new ATOM 588 N CYS A 36 6.718 8.775 -0.838 1.00 0.00 N ATOM 589 CA CYS A 36 7.319 8.129 -1.983 1.00 0.00 C ATOM 590 C CYS A 36 8.814 8.003 -1.780 1.00 0.00 C ATOM 591 O CYS A 36 9.474 8.996 -1.507 1.00 0.00 O ATOM 592 CB CYS A 36 7.080 8.957 -3.230 1.00 0.00 C ATOM 593 SG CYS A 36 7.744 8.198 -4.743 1.00 0.00 S ATOM 0 H CYS A 36 6.296 9.682 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 36 6.870 7.142 -2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.008 9.114 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.533 9.939 -3.097 1.00 0.00 H new ATOM 0 HG CYS A 36 7.803 9.091 -5.686 1.00 0.00 H new ATOM 598 N ARG A 37 9.353 6.812 -1.929 1.00 0.00 N ATOM 599 CA ARG A 37 10.793 6.638 -1.818 1.00 0.00 C ATOM 600 C ARG A 37 11.480 6.931 -3.155 1.00 0.00 C ATOM 601 O ARG A 37 12.677 6.701 -3.316 1.00 0.00 O ATOM 602 CB ARG A 37 11.131 5.233 -1.305 1.00 0.00 C ATOM 603 CG ARG A 37 10.785 4.109 -2.265 1.00 0.00 C ATOM 604 CD ARG A 37 10.770 2.758 -1.562 1.00 0.00 C ATOM 605 NE ARG A 37 11.989 2.510 -0.791 1.00 0.00 N ATOM 606 CZ ARG A 37 12.319 1.323 -0.280 1.00 0.00 C ATOM 607 NH1 ARG A 37 11.572 0.253 -0.529 1.00 0.00 N ATOM 608 NH2 ARG A 37 13.410 1.201 0.468 1.00 0.00 N ATOM 0 H ARG A 37 8.829 5.959 -2.124 1.00 0.00 H new ATOM 0 HA ARG A 37 11.173 7.355 -1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.197 5.188 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.603 5.067 -0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.809 4.298 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.510 4.089 -3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.908 2.708 -0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.647 1.968 -2.303 1.00 0.00 H new ATOM 0 HE ARG A 37 12.625 3.292 -0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.741 0.336 -1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.830 -0.652 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.996 2.015 0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.662 0.293 0.858 1.00 0.00 H new ATOM 622 N ARG A 38 10.705 7.456 -4.106 1.00 0.00 N ATOM 623 CA ARG A 38 11.232 7.861 -5.411 1.00 0.00 C ATOM 624 C ARG A 38 11.213 9.391 -5.555 1.00 0.00 C ATOM 625 O ARG A 38 12.198 9.990 -5.985 1.00 0.00 O ATOM 626 CB ARG A 38 10.432 7.222 -6.563 1.00 0.00 C ATOM 627 CG ARG A 38 10.800 5.771 -6.891 1.00 0.00 C ATOM 628 CD ARG A 38 10.598 4.842 -5.704 1.00 0.00 C ATOM 629 NE ARG A 38 10.631 3.423 -6.071 1.00 0.00 N ATOM 630 CZ ARG A 38 11.531 2.553 -5.604 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.607 2.989 -4.959 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.381 1.252 -5.831 1.00 0.00 N ATOM 0 H ARG A 38 9.703 7.612 -3.995 1.00 0.00 H new ATOM 0 HA ARG A 38 12.262 7.509 -5.469 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.372 7.263 -6.313 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.572 7.826 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.193 5.425 -7.728 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.841 5.726 -7.212 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.372 5.037 -4.962 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.641 5.067 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 38 9.925 3.079 -6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.747 3.990 -4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.293 2.323 -4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.578 0.916 -6.363 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.069 0.589 -5.474 1.00 0.00 H new ATOM 646 N CYS A 39 10.096 10.019 -5.180 1.00 0.00 N ATOM 647 CA CYS A 39 9.970 11.480 -5.287 1.00 0.00 C ATOM 648 C CYS A 39 10.148 12.113 -3.917 1.00 0.00 C ATOM 649 O CYS A 39 10.671 13.221 -3.800 1.00 0.00 O ATOM 650 CB CYS A 39 8.594 11.933 -5.814 1.00 0.00 C ATOM 651 SG CYS A 39 7.925 11.013 -7.236 1.00 0.00 S ATOM 0 H CYS A 39 9.273 9.548 -4.804 1.00 0.00 H new ATOM 0 HA CYS A 39 10.739 11.796 -5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.877 11.866 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.664 12.985 -6.091 1.00 0.00 H new ATOM 0 HG CYS A 39 7.544 11.851 -8.154 1.00 0.00 H new ATOM 656 N HIS A 40 9.695 11.395 -2.883 1.00 0.00 N ATOM 657 CA HIS A 40 9.619 11.941 -1.535 1.00 0.00 C ATOM 658 C HIS A 40 8.716 13.171 -1.521 1.00 0.00 C ATOM 659 O HIS A 40 9.061 14.199 -0.949 1.00 0.00 O ATOM 660 CB HIS A 40 11.008 12.296 -0.994 1.00 0.00 C ATOM 661 CG HIS A 40 11.938 11.127 -0.861 1.00 0.00 C ATOM 662 ND1 HIS A 40 13.156 11.054 -1.499 1.00 0.00 N ATOM 663 CD2 HIS A 40 11.830 9.994 -0.134 1.00 0.00 C ATOM 664 CE1 HIS A 40 13.757 9.925 -1.169 1.00 0.00 C ATOM 665 NE2 HIS A 40 12.971 9.263 -0.340 1.00 0.00 N ATOM 0 H HIS A 40 9.375 10.430 -2.961 1.00 0.00 H new ATOM 0 HA HIS A 40 9.195 11.176 -0.885 1.00 0.00 H new ATOM 0 HB2 HIS A 40 11.464 13.034 -1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 40 10.895 12.768 -0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 40 10.997 9.715 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.726 9.599 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.179 8.356 0.078 1.00 0.00 H new ATOM 674 N SER A 41 7.541 13.046 -2.137 1.00 0.00 N ATOM 675 CA SER A 41 6.646 14.187 -2.312 1.00 0.00 C ATOM 676 C SER A 41 5.345 13.984 -1.530 1.00 0.00 C ATOM 677 O SER A 41 4.378 14.714 -1.725 1.00 0.00 O ATOM 678 CB SER A 41 6.355 14.379 -3.808 1.00 0.00 C ATOM 679 OG SER A 41 5.623 15.566 -4.061 1.00 0.00 O ATOM 0 H SER A 41 7.189 12.169 -2.521 1.00 0.00 H new ATOM 0 HA SER A 41 7.130 15.082 -1.922 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.295 14.409 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.795 13.522 -4.181 1.00 0.00 H new ATOM 0 HG SER A 41 4.948 15.689 -3.361 1.00 0.00 H new ATOM 685 N THR A 42 5.350 12.979 -0.648 1.00 0.00 N ATOM 686 CA THR A 42 4.196 12.622 0.198 1.00 0.00 C ATOM 687 C THR A 42 2.887 12.495 -0.593 1.00 0.00 C ATOM 688 O THR A 42 1.798 12.594 -0.030 1.00 0.00 O ATOM 689 CB THR A 42 4.006 13.618 1.372 1.00 0.00 C ATOM 690 OG1 THR A 42 3.754 14.943 0.894 1.00 0.00 O ATOM 691 CG2 THR A 42 5.236 13.635 2.260 1.00 0.00 C ATOM 0 H THR A 42 6.162 12.381 -0.496 1.00 0.00 H new ATOM 0 HA THR A 42 4.433 11.639 0.606 1.00 0.00 H new ATOM 0 HB THR A 42 3.144 13.282 1.948 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.794 14.951 -0.085 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.084 14.339 3.078 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.405 12.638 2.666 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.103 13.940 1.674 1.00 0.00 H new ATOM 699 N ASN A 43 2.994 12.233 -1.890 1.00 0.00 N ATOM 700 CA ASN A 43 1.817 12.102 -2.736 1.00 0.00 C ATOM 701 C ASN A 43 1.562 10.644 -3.075 1.00 0.00 C ATOM 702 O ASN A 43 1.896 10.178 -4.166 1.00 0.00 O ATOM 703 CB ASN A 43 1.963 12.920 -4.024 1.00 0.00 C ATOM 704 CG ASN A 43 1.446 14.344 -3.896 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.941 14.913 -4.861 1.00 0.00 O ATOM 706 ND2 ASN A 43 1.576 14.935 -2.720 1.00 0.00 N ATOM 0 H ASN A 43 3.882 12.108 -2.377 1.00 0.00 H new ATOM 0 HA ASN A 43 0.965 12.491 -2.178 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.014 12.947 -4.311 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.426 12.417 -4.828 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.252 15.894 -2.592 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.000 14.432 -1.941 1.00 0.00 H new ATOM 713 N LEU A 44 1.010 9.918 -2.118 1.00 0.00 N ATOM 714 CA LEU A 44 0.679 8.518 -2.313 1.00 0.00 C ATOM 715 C LEU A 44 -0.812 8.319 -2.121 1.00 0.00 C ATOM 716 O LEU A 44 -1.457 9.097 -1.420 1.00 0.00 O ATOM 717 CB LEU A 44 1.428 7.639 -1.311 1.00 0.00 C ATOM 718 CG LEU A 44 2.879 8.028 -1.039 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.453 7.155 0.064 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.715 7.914 -2.300 1.00 0.00 C ATOM 0 H LEU A 44 0.780 10.279 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 44 0.972 8.233 -3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.885 7.654 -0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.409 6.611 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 44 2.904 9.068 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.488 7.439 0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.869 7.289 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.414 6.110 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.745 8.196 -2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.690 6.886 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.312 8.578 -3.065 1.00 0.00 H new ATOM 732 N ARG A 45 -1.354 7.288 -2.735 1.00 0.00 N ATOM 733 CA ARG A 45 -2.741 6.931 -2.508 1.00 0.00 C ATOM 734 C ARG A 45 -2.859 5.427 -2.295 1.00 0.00 C ATOM 735 O ARG A 45 -2.434 4.633 -3.135 1.00 0.00 O ATOM 736 CB ARG A 45 -3.645 7.404 -3.657 1.00 0.00 C ATOM 737 CG ARG A 45 -3.434 6.699 -4.986 1.00 0.00 C ATOM 738 CD ARG A 45 -2.764 7.610 -5.998 1.00 0.00 C ATOM 739 NE ARG A 45 -3.160 7.274 -7.369 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.314 7.050 -8.372 1.00 0.00 C ATOM 741 NH1 ARG A 45 -1.013 6.979 -8.148 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.775 6.863 -9.601 1.00 0.00 N ATOM 0 H ARG A 45 -0.859 6.685 -3.392 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.083 7.441 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.684 7.272 -3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.488 8.473 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.822 5.810 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.394 6.363 -5.377 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.027 8.646 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.681 7.529 -5.901 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.158 7.207 -7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.651 7.096 -7.201 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.371 6.807 -8.922 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.779 6.891 -9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.126 6.691 -10.369 1.00 0.00 H new ATOM 756 N LEU A 46 -3.388 5.038 -1.145 1.00 0.00 N ATOM 757 CA LEU A 46 -3.552 3.631 -0.830 1.00 0.00 C ATOM 758 C LEU A 46 -4.771 3.090 -1.564 1.00 0.00 C ATOM 759 O LEU A 46 -5.838 3.710 -1.555 1.00 0.00 O ATOM 760 CB LEU A 46 -3.663 3.426 0.685 1.00 0.00 C ATOM 761 CG LEU A 46 -3.365 2.003 1.169 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.718 2.030 2.540 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.635 1.164 1.199 1.00 0.00 C ATOM 0 H LEU A 46 -3.710 5.676 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.675 3.077 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.978 4.113 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.670 3.698 1.000 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.669 1.546 0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.514 1.010 2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.783 2.589 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.391 2.511 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.398 0.158 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.357 1.621 1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.060 1.112 0.197 1.00 0.00 H new ATOM 775 N LYS A 47 -4.586 1.954 -2.214 1.00 0.00 N ATOM 776 CA LYS A 47 -5.600 1.383 -3.087 1.00 0.00 C ATOM 777 C LYS A 47 -6.841 0.944 -2.318 1.00 0.00 C ATOM 778 O LYS A 47 -6.802 -0.023 -1.560 1.00 0.00 O ATOM 779 CB LYS A 47 -5.013 0.200 -3.856 1.00 0.00 C ATOM 780 CG LYS A 47 -3.893 0.596 -4.800 1.00 0.00 C ATOM 781 CD LYS A 47 -3.296 -0.613 -5.493 1.00 0.00 C ATOM 782 CE LYS A 47 -2.391 -0.204 -6.644 1.00 0.00 C ATOM 783 NZ LYS A 47 -3.148 0.468 -7.733 1.00 0.00 N ATOM 0 H LYS A 47 -3.731 1.401 -2.153 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.910 2.160 -3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.637 -0.536 -3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.806 -0.284 -4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.274 1.293 -5.546 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.115 1.119 -4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.728 -1.203 -4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.096 -1.252 -5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.614 0.466 -6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.889 -1.086 -7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.605 0.413 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.066 -0.004 -7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.303 1.466 -7.484 1.00 0.00 H new