USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 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 -158:sc= 0.807! USER MOD Set 1.2: A 25 CYS SG : rot 126:sc= 0.363 USER MOD Set 1.3: A 36 CYS SG : rot 139:sc= 0.588! USER MOD Set 1.4: A 39 CYS SG : rot -39:sc= 0.74 USER MOD Set 1.5: A 41 SER OG : rot 113:sc= 0.152 USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.317 (180deg=-1.18) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 1.03 (180deg=1.02) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0847) USER MOD Single : A 29 ASN : amide:sc= -2.53! C(o=-2.5!,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= 0.0145 USER MOD Single : A 43 ASN :FLIP amide:sc=-0.00138 F(o=-0.99,f=-0.0014) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.785 -0.269 0.528 1.00 0.00 N ATOM 310 CA LYS A 19 -0.563 0.520 0.395 1.00 0.00 C ATOM 311 C LYS A 19 -0.868 1.897 -0.188 1.00 0.00 C ATOM 312 O LYS A 19 -1.944 2.123 -0.732 1.00 0.00 O ATOM 313 CB LYS A 19 0.436 -0.194 -0.514 1.00 0.00 C ATOM 314 CG LYS A 19 0.726 -1.629 -0.116 1.00 0.00 C ATOM 315 CD LYS A 19 1.513 -1.717 1.181 1.00 0.00 C ATOM 316 CE LYS A 19 2.156 -3.091 1.329 1.00 0.00 C ATOM 317 NZ LYS A 19 2.972 -3.462 0.137 1.00 0.00 N ATOM 0 HA LYS A 19 -0.133 0.638 1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.054 -0.182 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.371 0.366 -0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.213 -2.171 -0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.286 -2.119 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.283 -0.946 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.852 -1.526 2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.788 -3.101 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.379 -3.840 1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.691 -4.161 0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.354 -3.870 -0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.441 -2.614 -0.240 1.00 0.00 H new ATOM 331 N LYS A 20 0.089 2.809 -0.080 1.00 0.00 N ATOM 332 CA LYS A 20 -0.070 4.156 -0.620 1.00 0.00 C ATOM 333 C LYS A 20 0.644 4.290 -1.948 1.00 0.00 C ATOM 334 O LYS A 20 1.827 3.984 -2.059 1.00 0.00 O ATOM 335 CB LYS A 20 0.493 5.190 0.346 1.00 0.00 C ATOM 336 CG LYS A 20 0.061 4.973 1.781 1.00 0.00 C ATOM 337 CD LYS A 20 0.829 5.872 2.726 1.00 0.00 C ATOM 338 CE LYS A 20 2.323 5.593 2.666 1.00 0.00 C ATOM 339 NZ LYS A 20 3.076 6.498 3.573 1.00 0.00 N ATOM 0 H LYS A 20 0.985 2.642 0.377 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.137 4.330 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.582 5.168 0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.179 6.184 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.007 5.169 1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.219 3.931 2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.642 6.915 2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.470 5.723 3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.513 4.556 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.679 5.720 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.084 6.240 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.967 7.481 3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.705 6.407 4.540 1.00 0.00 H new ATOM 353 N VAL A 21 -0.065 4.780 -2.943 1.00 0.00 N ATOM 354 CA VAL A 21 0.495 4.932 -4.264 1.00 0.00 C ATOM 355 C VAL A 21 0.808 6.400 -4.547 1.00 0.00 C ATOM 356 O VAL A 21 -0.025 7.278 -4.338 1.00 0.00 O ATOM 357 CB VAL A 21 -0.454 4.351 -5.341 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.856 4.925 -5.218 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.096 4.589 -6.736 1.00 0.00 C ATOM 0 H VAL A 21 -1.036 5.081 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 21 1.427 4.369 -4.305 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.516 3.276 -5.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.494 4.495 -5.990 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.262 4.685 -4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.818 6.007 -5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.589 4.171 -7.473 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.204 5.660 -6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.069 4.107 -6.831 1.00 0.00 H new ATOM 369 N CYS A 22 2.035 6.658 -4.966 1.00 0.00 N ATOM 370 CA CYS A 22 2.467 7.990 -5.368 1.00 0.00 C ATOM 371 C CYS A 22 1.603 8.519 -6.507 1.00 0.00 C ATOM 372 O CYS A 22 1.346 7.807 -7.475 1.00 0.00 O ATOM 373 CB CYS A 22 3.931 7.907 -5.800 1.00 0.00 C ATOM 374 SG CYS A 22 4.663 9.410 -6.536 1.00 0.00 S ATOM 0 H CYS A 22 2.764 5.948 -5.038 1.00 0.00 H new ATOM 0 HA CYS A 22 2.362 8.680 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.526 7.631 -4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.026 7.095 -6.521 1.00 0.00 H new ATOM 0 HG CYS A 22 5.697 9.083 -7.252 1.00 0.00 H new ATOM 379 N ARG A 23 1.147 9.759 -6.385 1.00 0.00 N ATOM 380 CA ARG A 23 0.341 10.374 -7.435 1.00 0.00 C ATOM 381 C ARG A 23 1.222 10.950 -8.541 1.00 0.00 C ATOM 382 O ARG A 23 0.726 11.572 -9.478 1.00 0.00 O ATOM 383 CB ARG A 23 -0.559 11.473 -6.860 1.00 0.00 C ATOM 384 CG ARG A 23 0.197 12.593 -6.163 1.00 0.00 C ATOM 385 CD ARG A 23 -0.719 13.752 -5.804 1.00 0.00 C ATOM 386 NE ARG A 23 -1.839 13.338 -4.957 1.00 0.00 N ATOM 387 CZ ARG A 23 -3.109 13.338 -5.358 1.00 0.00 C ATOM 388 NH1 ARG A 23 -3.413 13.670 -6.612 1.00 0.00 N ATOM 389 NH2 ARG A 23 -4.074 12.987 -4.515 1.00 0.00 N ATOM 0 H ARG A 23 1.319 10.356 -5.576 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.287 9.594 -7.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.155 11.899 -7.667 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.256 11.024 -6.152 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.667 12.207 -5.258 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.998 12.949 -6.811 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.143 14.521 -5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.106 14.202 -6.718 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.635 13.032 -4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.673 13.924 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.386 13.670 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.843 12.717 -3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.046 12.988 -4.824 1.00 0.00 H new ATOM 403 N LYS A 24 2.529 10.741 -8.425 1.00 0.00 N ATOM 404 CA LYS A 24 3.472 11.250 -9.411 1.00 0.00 C ATOM 405 C LYS A 24 3.996 10.112 -10.283 1.00 0.00 C ATOM 406 O LYS A 24 3.862 10.150 -11.504 1.00 0.00 O ATOM 407 CB LYS A 24 4.627 11.985 -8.717 1.00 0.00 C ATOM 408 CG LYS A 24 4.158 13.067 -7.754 1.00 0.00 C ATOM 409 CD LYS A 24 3.328 14.129 -8.460 1.00 0.00 C ATOM 410 CE LYS A 24 4.186 15.048 -9.315 1.00 0.00 C ATOM 411 NZ LYS A 24 5.000 15.974 -8.483 1.00 0.00 N ATOM 0 H LYS A 24 2.958 10.223 -7.658 1.00 0.00 H new ATOM 0 HA LYS A 24 2.955 11.961 -10.055 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.234 11.262 -8.173 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.269 12.435 -9.474 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.568 12.614 -6.958 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.023 13.535 -7.283 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.579 13.646 -9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.790 14.721 -7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.845 14.449 -9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.547 15.626 -9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.440 16.693 -9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.388 16.441 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.742 15.437 -7.991 1.00 0.00 H new ATOM 425 N CYS A 25 4.563 9.089 -9.654 1.00 0.00 N ATOM 426 CA CYS A 25 5.076 7.938 -10.396 1.00 0.00 C ATOM 427 C CYS A 25 3.997 6.886 -10.538 1.00 0.00 C ATOM 428 O CYS A 25 3.946 6.150 -11.521 1.00 0.00 O ATOM 429 CB CYS A 25 6.257 7.274 -9.677 1.00 0.00 C ATOM 430 SG CYS A 25 7.470 8.407 -8.944 1.00 0.00 S ATOM 0 H CYS A 25 4.680 9.030 -8.642 1.00 0.00 H new ATOM 0 HA CYS A 25 5.399 8.313 -11.367 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.864 6.632 -8.889 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.774 6.628 -10.387 1.00 0.00 H new ATOM 0 HG CYS A 25 7.621 8.125 -7.684 1.00 0.00 H new ATOM 435 N GLY A 26 3.130 6.829 -9.545 1.00 0.00 N ATOM 436 CA GLY A 26 2.279 5.679 -9.387 1.00 0.00 C ATOM 437 C GLY A 26 2.996 4.603 -8.604 1.00 0.00 C ATOM 438 O GLY A 26 2.634 3.430 -8.648 1.00 0.00 O ATOM 0 H GLY A 26 3.001 7.560 -8.846 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.362 5.964 -8.871 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.989 5.295 -10.365 1.00 0.00 H new ATOM 442 N ALA A 27 4.032 5.025 -7.887 1.00 0.00 N ATOM 443 CA ALA A 27 4.841 4.120 -7.089 1.00 0.00 C ATOM 444 C ALA A 27 4.160 3.817 -5.770 1.00 0.00 C ATOM 445 O ALA A 27 3.969 4.712 -4.943 1.00 0.00 O ATOM 446 CB ALA A 27 6.219 4.715 -6.840 1.00 0.00 C ATOM 0 H ALA A 27 4.331 5.999 -7.845 1.00 0.00 H new ATOM 0 HA ALA A 27 4.956 3.189 -7.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.811 4.023 -6.241 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.718 4.888 -7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.116 5.660 -6.307 1.00 0.00 H new ATOM 452 N LEU A 28 3.787 2.568 -5.585 1.00 0.00 N ATOM 453 CA LEU A 28 3.174 2.139 -4.344 1.00 0.00 C ATOM 454 C LEU A 28 4.251 1.916 -3.297 1.00 0.00 C ATOM 455 O LEU A 28 5.145 1.089 -3.482 1.00 0.00 O ATOM 456 CB LEU A 28 2.372 0.856 -4.555 1.00 0.00 C ATOM 457 CG LEU A 28 1.327 0.927 -5.667 1.00 0.00 C ATOM 458 CD1 LEU A 28 1.674 -0.042 -6.785 1.00 0.00 C ATOM 459 CD2 LEU A 28 -0.060 0.641 -5.119 1.00 0.00 C ATOM 0 H LEU A 28 3.898 1.830 -6.280 1.00 0.00 H new ATOM 0 HA LEU A 28 2.491 2.916 -4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.064 0.044 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.871 0.600 -3.621 1.00 0.00 H new ATOM 0 HG LEU A 28 1.328 1.937 -6.076 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.919 0.022 -7.569 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.649 0.214 -7.199 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.703 -1.058 -6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.789 0.697 -5.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.079 -0.357 -4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.308 1.378 -4.355 1.00 0.00 H new ATOM 471 N ASN A 29 4.181 2.662 -2.209 1.00 0.00 N ATOM 472 CA ASN A 29 5.159 2.546 -1.152 1.00 0.00 C ATOM 473 C ASN A 29 4.512 1.879 0.043 1.00 0.00 C ATOM 474 O ASN A 29 3.289 1.940 0.200 1.00 0.00 O ATOM 475 CB ASN A 29 5.706 3.927 -0.781 1.00 0.00 C ATOM 476 CG ASN A 29 6.572 4.509 -1.881 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.788 4.340 -1.890 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.953 5.188 -2.830 1.00 0.00 N ATOM 0 H ASN A 29 3.453 3.356 -2.038 1.00 0.00 H new ATOM 0 HA ASN A 29 5.998 1.938 -1.489 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.876 4.603 -0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.288 3.852 0.137 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.487 5.590 -3.600 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.941 5.310 -2.793 1.00 0.00 H new ATOM 485 N PRO A 30 5.303 1.218 0.897 1.00 0.00 N ATOM 486 CA PRO A 30 4.759 0.523 2.046 1.00 0.00 C ATOM 487 C PRO A 30 4.082 1.494 2.993 1.00 0.00 C ATOM 488 O PRO A 30 4.433 2.674 3.046 1.00 0.00 O ATOM 489 CB PRO A 30 5.973 -0.134 2.710 1.00 0.00 C ATOM 490 CG PRO A 30 7.155 0.603 2.187 1.00 0.00 C ATOM 491 CD PRO A 30 6.771 1.120 0.827 1.00 0.00 C ATOM 0 HA PRO A 30 3.998 -0.206 1.766 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.914 -0.062 3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.030 -1.194 2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.425 1.424 2.852 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.023 -0.053 2.121 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.228 2.088 0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.091 0.442 0.035 1.00 0.00 H new ATOM 499 N ILE A 31 3.114 0.996 3.740 1.00 0.00 N ATOM 500 CA ILE A 31 2.394 1.812 4.706 1.00 0.00 C ATOM 501 C ILE A 31 3.350 2.330 5.787 1.00 0.00 C ATOM 502 O ILE A 31 3.024 3.245 6.541 1.00 0.00 O ATOM 503 CB ILE A 31 1.233 1.023 5.361 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.742 -0.044 6.350 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.370 0.383 4.285 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.454 -1.215 5.705 1.00 0.00 C ATOM 0 H ILE A 31 2.805 0.025 3.697 1.00 0.00 H new ATOM 0 HA ILE A 31 1.967 2.659 4.169 1.00 0.00 H new ATOM 0 HB ILE A 31 0.633 1.730 5.934 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.421 0.431 7.059 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.896 -0.422 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.444 -0.170 4.753 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.042 1.159 3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.977 -0.299 3.690 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.777 -1.914 6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.775 -1.720 5.018 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.324 -0.854 5.156 1.00 0.00 H new ATOM 518 N ARG A 32 4.541 1.728 5.833 1.00 0.00 N ATOM 519 CA ARG A 32 5.574 2.106 6.790 1.00 0.00 C ATOM 520 C ARG A 32 6.416 3.264 6.259 1.00 0.00 C ATOM 521 O ARG A 32 7.003 4.018 7.030 1.00 0.00 O ATOM 522 CB ARG A 32 6.493 0.915 7.080 1.00 0.00 C ATOM 523 CG ARG A 32 5.760 -0.370 7.451 1.00 0.00 C ATOM 524 CD ARG A 32 4.863 -0.184 8.666 1.00 0.00 C ATOM 525 NE ARG A 32 5.597 0.337 9.815 1.00 0.00 N ATOM 526 CZ ARG A 32 5.078 0.486 11.029 1.00 0.00 C ATOM 527 NH1 ARG A 32 3.838 0.082 11.286 1.00 0.00 N ATOM 528 NH2 ARG A 32 5.818 1.022 11.989 1.00 0.00 N ATOM 0 H ARG A 32 4.812 0.968 5.209 1.00 0.00 H new ATOM 0 HA ARG A 32 5.076 2.419 7.707 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.111 0.726 6.202 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.168 1.182 7.893 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.159 -0.702 6.604 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.487 -1.156 7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.051 0.498 8.415 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.408 -1.139 8.930 1.00 0.00 H new ATOM 0 HE ARG A 32 6.572 0.604 9.677 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.278 -0.346 10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.447 0.200 12.221 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.775 1.315 11.792 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.431 1.142 12.925 1.00 0.00 H new ATOM 542 N ALA A 33 6.476 3.395 4.937 1.00 0.00 N ATOM 543 CA ALA A 33 7.300 4.423 4.308 1.00 0.00 C ATOM 544 C ALA A 33 6.664 5.787 4.467 1.00 0.00 C ATOM 545 O ALA A 33 5.449 5.923 4.376 1.00 0.00 O ATOM 546 CB ALA A 33 7.505 4.129 2.833 1.00 0.00 C ATOM 0 H ALA A 33 5.965 2.804 4.281 1.00 0.00 H new ATOM 0 HA ALA A 33 8.270 4.419 4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.122 4.910 2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.002 3.165 2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.538 4.100 2.330 1.00 0.00 H new ATOM 552 N THR A 34 7.482 6.790 4.698 1.00 0.00 N ATOM 553 CA THR A 34 6.986 8.139 4.860 1.00 0.00 C ATOM 554 C THR A 34 6.602 8.761 3.516 1.00 0.00 C ATOM 555 O THR A 34 5.573 9.431 3.406 1.00 0.00 O ATOM 556 CB THR A 34 8.019 9.024 5.597 1.00 0.00 C ATOM 557 OG1 THR A 34 7.573 10.382 5.648 1.00 0.00 O ATOM 558 CG2 THR A 34 9.383 8.945 4.925 1.00 0.00 C ATOM 0 H THR A 34 8.495 6.697 4.778 1.00 0.00 H new ATOM 0 HA THR A 34 6.084 8.084 5.470 1.00 0.00 H new ATOM 0 HB THR A 34 8.116 8.648 6.616 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.238 10.927 6.119 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.091 9.576 5.463 1.00 0.00 H new ATOM 0 HG22 THR A 34 9.735 7.914 4.937 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.301 9.289 3.894 1.00 0.00 H new ATOM 566 N LYS A 35 7.396 8.505 2.485 1.00 0.00 N ATOM 567 CA LYS A 35 7.153 9.107 1.191 1.00 0.00 C ATOM 568 C LYS A 35 7.556 8.161 0.078 1.00 0.00 C ATOM 569 O LYS A 35 7.993 7.040 0.327 1.00 0.00 O ATOM 570 CB LYS A 35 7.910 10.435 1.057 1.00 0.00 C ATOM 571 CG LYS A 35 9.420 10.294 0.959 1.00 0.00 C ATOM 572 CD LYS A 35 10.104 11.648 1.034 1.00 0.00 C ATOM 573 CE LYS A 35 11.535 11.541 1.548 1.00 0.00 C ATOM 574 NZ LYS A 35 12.125 12.883 1.806 1.00 0.00 N ATOM 0 H LYS A 35 8.207 7.888 2.523 1.00 0.00 H new ATOM 0 HA LYS A 35 6.085 9.308 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.548 10.957 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.672 11.063 1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.781 9.656 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.682 9.803 0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.108 12.107 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.533 12.306 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.550 10.954 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.145 11.008 0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.099 12.773 2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.133 13.434 0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.556 13.381 2.520 1.00 0.00 H new ATOM 588 N CYS A 36 7.400 8.629 -1.143 1.00 0.00 N ATOM 589 CA CYS A 36 7.751 7.858 -2.319 1.00 0.00 C ATOM 590 C CYS A 36 9.239 7.553 -2.340 1.00 0.00 C ATOM 591 O CYS A 36 10.058 8.454 -2.198 1.00 0.00 O ATOM 592 CB CYS A 36 7.381 8.667 -3.537 1.00 0.00 C ATOM 593 SG CYS A 36 7.712 7.885 -5.138 1.00 0.00 S ATOM 0 H CYS A 36 7.026 9.555 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 36 7.213 6.910 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.318 8.904 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.921 9.613 -3.498 1.00 0.00 H new ATOM 0 HG CYS A 36 6.722 8.119 -5.948 1.00 0.00 H new ATOM 598 N ARG A 37 9.594 6.295 -2.517 1.00 0.00 N ATOM 599 CA ARG A 37 11.002 5.923 -2.599 1.00 0.00 C ATOM 600 C ARG A 37 11.498 6.003 -4.043 1.00 0.00 C ATOM 601 O ARG A 37 12.595 5.557 -4.365 1.00 0.00 O ATOM 602 CB ARG A 37 11.228 4.526 -2.007 1.00 0.00 C ATOM 603 CG ARG A 37 10.560 3.405 -2.782 1.00 0.00 C ATOM 604 CD ARG A 37 10.395 2.156 -1.930 1.00 0.00 C ATOM 605 NE ARG A 37 11.658 1.694 -1.356 1.00 0.00 N ATOM 606 CZ ARG A 37 11.771 0.618 -0.573 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.715 -0.149 -0.335 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.946 0.300 -0.045 1.00 0.00 N ATOM 0 H ARG A 37 8.939 5.518 -2.606 1.00 0.00 H new ATOM 0 HA ARG A 37 11.582 6.632 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.300 4.332 -1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.858 4.514 -0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.584 3.737 -3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.154 3.168 -3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.688 2.360 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.964 1.360 -2.538 1.00 0.00 H new ATOM 0 HE ARG A 37 12.503 2.225 -1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.813 0.082 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.805 -0.970 0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.764 0.878 -0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.031 -0.522 0.553 1.00 0.00 H new ATOM 622 N ARG A 38 10.678 6.595 -4.905 1.00 0.00 N ATOM 623 CA ARG A 38 11.049 6.811 -6.299 1.00 0.00 C ATOM 624 C ARG A 38 11.397 8.276 -6.550 1.00 0.00 C ATOM 625 O ARG A 38 12.433 8.580 -7.134 1.00 0.00 O ATOM 626 CB ARG A 38 9.927 6.359 -7.238 1.00 0.00 C ATOM 627 CG ARG A 38 10.108 4.949 -7.786 1.00 0.00 C ATOM 628 CD ARG A 38 10.141 3.897 -6.687 1.00 0.00 C ATOM 629 NE ARG A 38 10.409 2.564 -7.227 1.00 0.00 N ATOM 630 CZ ARG A 38 10.204 1.425 -6.566 1.00 0.00 C ATOM 631 NH1 ARG A 38 9.658 1.439 -5.355 1.00 0.00 N ATOM 632 NH2 ARG A 38 10.528 0.264 -7.125 1.00 0.00 N ATOM 0 H ARG A 38 9.748 6.935 -4.661 1.00 0.00 H new ATOM 0 HA ARG A 38 11.934 6.209 -6.507 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.978 6.411 -6.705 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.863 7.057 -8.073 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.295 4.724 -8.476 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.034 4.901 -8.358 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.908 4.156 -5.957 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.188 3.892 -6.159 1.00 0.00 H new ATOM 0 HE ARG A 38 10.779 2.502 -8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.393 2.325 -4.925 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.504 0.563 -4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.934 0.244 -8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.371 -0.607 -6.619 1.00 0.00 H new ATOM 646 N CYS A 39 10.543 9.187 -6.095 1.00 0.00 N ATOM 647 CA CYS A 39 10.818 10.614 -6.270 1.00 0.00 C ATOM 648 C CYS A 39 10.932 11.332 -4.931 1.00 0.00 C ATOM 649 O CYS A 39 11.334 12.495 -4.890 1.00 0.00 O ATOM 650 CB CYS A 39 9.772 11.310 -7.169 1.00 0.00 C ATOM 651 SG CYS A 39 8.044 11.272 -6.567 1.00 0.00 S ATOM 0 H CYS A 39 9.671 8.972 -5.611 1.00 0.00 H new ATOM 0 HA CYS A 39 11.781 10.679 -6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.068 12.351 -7.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.803 10.846 -8.155 1.00 0.00 H new ATOM 0 HG CYS A 39 7.796 10.113 -6.034 1.00 0.00 H new ATOM 656 N HIS A 40 10.595 10.639 -3.834 1.00 0.00 N ATOM 657 CA HIS A 40 10.676 11.218 -2.505 1.00 0.00 C ATOM 658 C HIS A 40 9.749 12.404 -2.410 1.00 0.00 C ATOM 659 O HIS A 40 10.150 13.560 -2.490 1.00 0.00 O ATOM 660 CB HIS A 40 12.104 11.600 -2.121 1.00 0.00 C ATOM 661 CG HIS A 40 13.031 10.427 -2.046 1.00 0.00 C ATOM 662 ND1 HIS A 40 14.204 10.347 -2.753 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.947 9.283 -1.331 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.807 9.206 -2.477 1.00 0.00 C ATOM 665 NE2 HIS A 40 14.064 8.538 -1.612 1.00 0.00 N ATOM 0 H HIS A 40 10.264 9.674 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 40 10.361 10.459 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.490 12.313 -2.849 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.090 12.106 -1.156 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.147 9.006 -0.661 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.749 8.874 -2.889 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.284 7.623 -1.219 1.00 0.00 H new ATOM 674 N SER A 41 8.492 12.074 -2.285 1.00 0.00 N ATOM 675 CA SER A 41 7.435 13.035 -2.194 1.00 0.00 C ATOM 676 C SER A 41 6.330 12.390 -1.398 1.00 0.00 C ATOM 677 O SER A 41 6.019 11.214 -1.605 1.00 0.00 O ATOM 678 CB SER A 41 6.947 13.427 -3.592 1.00 0.00 C ATOM 679 OG SER A 41 7.997 13.999 -4.356 1.00 0.00 O ATOM 0 H SER A 41 8.171 11.107 -2.243 1.00 0.00 H new ATOM 0 HA SER A 41 7.775 13.950 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.557 12.548 -4.105 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.125 14.138 -3.508 1.00 0.00 H new ATOM 0 HG SER A 41 8.228 13.399 -5.095 1.00 0.00 H new ATOM 685 N THR A 42 5.765 13.125 -0.473 1.00 0.00 N ATOM 686 CA THR A 42 4.749 12.586 0.396 1.00 0.00 C ATOM 687 C THR A 42 3.383 12.691 -0.265 1.00 0.00 C ATOM 688 O THR A 42 2.342 12.631 0.388 1.00 0.00 O ATOM 689 CB THR A 42 4.785 13.303 1.751 1.00 0.00 C ATOM 690 OG1 THR A 42 4.797 14.723 1.555 1.00 0.00 O ATOM 691 CG2 THR A 42 6.028 12.874 2.520 1.00 0.00 C ATOM 0 H THR A 42 5.993 14.104 -0.302 1.00 0.00 H new ATOM 0 HA THR A 42 4.946 11.529 0.574 1.00 0.00 H new ATOM 0 HB THR A 42 3.897 13.035 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.818 15.173 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.054 13.384 3.483 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.003 11.796 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.918 13.135 1.948 1.00 0.00 H new ATOM 699 N ASN A 43 3.414 12.792 -1.589 1.00 0.00 N ATOM 700 CA ASN A 43 2.211 12.865 -2.389 1.00 0.00 C ATOM 701 C ASN A 43 1.739 11.460 -2.704 1.00 0.00 C ATOM 702 O ASN A 43 1.657 11.048 -3.866 1.00 0.00 O ATOM 703 CB ASN A 43 2.480 13.618 -3.689 1.00 0.00 C ATOM 704 CG ASN A 43 2.827 15.079 -3.477 1.00 0.00 C ATOM 705 OD1 ASN A 43 2.239 15.699 -2.468 1.00 0.00 O flip ATOM 706 ND2 ASN A 43 3.614 15.651 -4.229 1.00 0.00 N flip ATOM 0 H ASN A 43 4.277 12.825 -2.132 1.00 0.00 H new ATOM 0 HA ASN A 43 1.443 13.399 -1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.298 13.131 -4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.600 13.550 -4.329 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.048 15.140 -4.997 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.832 16.637 -4.085 1.00 0.00 H new ATOM 713 N LEU A 44 1.467 10.720 -1.656 1.00 0.00 N ATOM 714 CA LEU A 44 0.970 9.373 -1.785 1.00 0.00 C ATOM 715 C LEU A 44 -0.486 9.336 -1.358 1.00 0.00 C ATOM 716 O LEU A 44 -0.934 10.173 -0.575 1.00 0.00 O ATOM 717 CB LEU A 44 1.792 8.423 -0.917 1.00 0.00 C ATOM 718 CG LEU A 44 3.280 8.762 -0.809 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.939 7.879 0.236 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.975 8.606 -2.150 1.00 0.00 C ATOM 0 H LEU A 44 1.584 11.034 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 44 1.054 9.055 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.365 8.411 0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.694 7.414 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 44 3.373 9.804 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.998 8.127 0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.463 8.042 1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.830 6.833 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.031 8.853 -2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.876 7.576 -2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.517 9.276 -2.877 1.00 0.00 H new ATOM 732 N ARG A 45 -1.217 8.388 -1.889 1.00 0.00 N ATOM 733 CA ARG A 45 -2.597 8.184 -1.498 1.00 0.00 C ATOM 734 C ARG A 45 -2.791 6.714 -1.189 1.00 0.00 C ATOM 735 O ARG A 45 -2.458 5.855 -2.009 1.00 0.00 O ATOM 736 CB ARG A 45 -3.568 8.644 -2.598 1.00 0.00 C ATOM 737 CG ARG A 45 -3.314 7.994 -3.944 1.00 0.00 C ATOM 738 CD ARG A 45 -2.616 8.942 -4.906 1.00 0.00 C ATOM 739 NE ARG A 45 -1.987 8.218 -6.009 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.451 8.185 -7.258 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.549 8.850 -7.584 1.00 0.00 N ATOM 742 NH2 ARG A 45 -1.806 7.488 -8.187 1.00 0.00 N ATOM 0 H ARG A 45 -0.879 7.738 -2.599 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.815 8.784 -0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.589 8.424 -2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.494 9.726 -2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.704 7.101 -3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.261 7.670 -4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.338 9.656 -5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.861 9.516 -4.369 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.131 7.701 -5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.046 9.392 -6.877 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.898 8.820 -8.542 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.956 6.979 -7.944 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.160 7.462 -9.143 1.00 0.00 H new ATOM 756 N LEU A 46 -3.269 6.416 0.004 1.00 0.00 N ATOM 757 CA LEU A 46 -3.456 5.036 0.398 1.00 0.00 C ATOM 758 C LEU A 46 -4.646 4.451 -0.324 1.00 0.00 C ATOM 759 O LEU A 46 -5.727 5.041 -0.368 1.00 0.00 O ATOM 760 CB LEU A 46 -3.599 4.900 1.915 1.00 0.00 C ATOM 761 CG LEU A 46 -3.475 3.470 2.444 1.00 0.00 C ATOM 762 CD1 LEU A 46 -2.504 3.408 3.607 1.00 0.00 C ATOM 763 CD2 LEU A 46 -4.836 2.925 2.852 1.00 0.00 C ATOM 0 H LEU A 46 -3.532 7.104 0.710 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.567 4.473 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.839 5.517 2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.569 5.300 2.212 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.084 2.845 1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.432 2.382 3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.521 3.747 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.860 4.051 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.723 1.907 3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.260 3.554 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.501 2.923 1.988 1.00 0.00 H new ATOM 775 N LYS A 47 -4.409 3.296 -0.908 1.00 0.00 N ATOM 776 CA LYS A 47 -5.371 2.628 -1.750 1.00 0.00 C ATOM 777 C LYS A 47 -6.683 2.388 -1.026 1.00 0.00 C ATOM 778 O LYS A 47 -6.716 1.812 0.065 1.00 0.00 O ATOM 779 CB LYS A 47 -4.772 1.320 -2.241 1.00 0.00 C ATOM 780 CG LYS A 47 -4.622 1.269 -3.742 1.00 0.00 C ATOM 781 CD LYS A 47 -5.976 1.095 -4.407 1.00 0.00 C ATOM 782 CE LYS A 47 -5.874 1.100 -5.920 1.00 0.00 C ATOM 783 NZ LYS A 47 -7.191 0.850 -6.559 1.00 0.00 N ATOM 0 H LYS A 47 -3.529 2.790 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.598 3.269 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.795 1.177 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.403 0.493 -1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.151 2.185 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.965 0.445 -4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.423 0.157 -4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.642 1.896 -4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.483 2.061 -6.255 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.164 0.338 -6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.083 0.861 -7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.552 -0.078 -6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.862 1.592 -6.274 1.00 0.00 H new