USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 Single : A 23 HIS : no HD1:sc= -0.0223 X(o=-0.022,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.158 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= -0.0452 (180deg=-0.257) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.0287 F(o=-1.5!,f=-0.029) USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= -0.0534 (180deg=-0.372) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0087) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -6.919 0.892 -8.237 1.00 0.00 N ATOM 273 CA CYS A 20 -5.755 0.572 -7.426 1.00 0.00 C ATOM 274 C CYS A 20 -4.684 1.642 -7.587 1.00 0.00 C ATOM 275 O CYS A 20 -4.088 2.091 -6.609 1.00 0.00 O ATOM 276 CB CYS A 20 -5.181 -0.796 -7.800 1.00 0.00 C ATOM 277 SG CYS A 20 -6.219 -2.211 -7.307 1.00 0.00 S ATOM 0 HA CYS A 20 -6.074 0.539 -6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.031 -0.830 -8.879 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.200 -0.903 -7.338 1.00 0.00 H new ATOM 282 N ALA A 21 -4.440 2.038 -8.830 1.00 0.00 N ATOM 283 CA ALA A 21 -3.427 3.038 -9.141 1.00 0.00 C ATOM 284 C ALA A 21 -3.648 4.353 -8.394 1.00 0.00 C ATOM 285 O ALA A 21 -2.727 4.868 -7.771 1.00 0.00 O ATOM 286 CB ALA A 21 -3.381 3.284 -10.638 1.00 0.00 C ATOM 0 H ALA A 21 -4.935 1.678 -9.646 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.469 2.640 -8.805 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.621 4.033 -10.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.136 2.355 -11.152 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.353 3.641 -10.978 1.00 0.00 H new ATOM 292 N ALA A 22 -4.859 4.896 -8.456 1.00 0.00 N ATOM 293 CA ALA A 22 -5.160 6.159 -7.782 1.00 0.00 C ATOM 294 C ALA A 22 -4.912 6.068 -6.281 1.00 0.00 C ATOM 295 O ALA A 22 -4.435 7.018 -5.664 1.00 0.00 O ATOM 296 CB ALA A 22 -6.594 6.587 -8.054 1.00 0.00 C ATOM 0 H ALA A 22 -5.645 4.487 -8.962 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.485 6.913 -8.188 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.796 7.528 -7.543 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.737 6.718 -9.127 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.278 5.821 -7.688 1.00 0.00 H new ATOM 302 N HIS A 23 -5.244 4.924 -5.699 1.00 0.00 N ATOM 303 CA HIS A 23 -5.064 4.707 -4.268 1.00 0.00 C ATOM 304 C HIS A 23 -3.587 4.593 -3.898 1.00 0.00 C ATOM 305 O HIS A 23 -3.138 5.164 -2.908 1.00 0.00 O ATOM 306 CB HIS A 23 -5.799 3.438 -3.832 1.00 0.00 C ATOM 307 CG HIS A 23 -7.290 3.578 -3.787 1.00 0.00 C ATOM 308 ND1 HIS A 23 -8.137 2.513 -3.582 1.00 0.00 N ATOM 309 CD2 HIS A 23 -8.085 4.666 -3.909 1.00 0.00 C ATOM 310 CE1 HIS A 23 -9.385 2.938 -3.583 1.00 0.00 C ATOM 311 NE2 HIS A 23 -9.383 4.241 -3.779 1.00 0.00 N ATOM 0 H HIS A 23 -5.641 4.128 -6.197 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.480 5.571 -3.749 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.542 2.629 -4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.442 3.146 -2.844 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.758 5.681 -4.078 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.261 2.322 -3.446 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.210 4.836 -3.826 1.00 0.00 H new ATOM 320 N CYS A 24 -2.847 3.829 -4.681 1.00 0.00 N ATOM 321 CA CYS A 24 -1.432 3.607 -4.421 1.00 0.00 C ATOM 322 C CYS A 24 -0.570 4.823 -4.760 1.00 0.00 C ATOM 323 O CYS A 24 0.273 5.233 -3.960 1.00 0.00 O ATOM 324 CB CYS A 24 -0.954 2.391 -5.211 1.00 0.00 C ATOM 325 SG CYS A 24 -1.898 0.872 -4.857 1.00 0.00 S ATOM 0 H CYS A 24 -3.203 3.348 -5.507 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.321 3.430 -3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.022 2.611 -6.276 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.098 2.215 -4.989 1.00 0.00 H new ATOM 330 N LEU A 25 -0.763 5.379 -5.949 1.00 0.00 N ATOM 331 CA LEU A 25 0.022 6.524 -6.408 1.00 0.00 C ATOM 332 C LEU A 25 -0.146 7.752 -5.517 1.00 0.00 C ATOM 333 O LEU A 25 0.803 8.516 -5.331 1.00 0.00 O ATOM 334 CB LEU A 25 -0.327 6.876 -7.857 1.00 0.00 C ATOM 335 CG LEU A 25 0.449 6.099 -8.929 1.00 0.00 C ATOM 336 CD1 LEU A 25 0.171 4.604 -8.850 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.102 6.627 -10.309 1.00 0.00 C ATOM 0 H LEU A 25 -1.461 5.055 -6.619 1.00 0.00 H new ATOM 0 HA LEU A 25 1.068 6.224 -6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.393 6.704 -8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.152 7.941 -8.006 1.00 0.00 H new ATOM 0 HG LEU A 25 1.513 6.247 -8.745 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.738 4.087 -9.624 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.470 4.230 -7.871 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.894 4.424 -8.998 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.658 6.069 -11.062 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.967 6.509 -10.485 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.366 7.683 -10.372 1.00 0.00 H new ATOM 349 N VAL A 26 -1.343 7.960 -4.977 1.00 0.00 N ATOM 350 CA VAL A 26 -1.582 9.120 -4.123 1.00 0.00 C ATOM 351 C VAL A 26 -0.777 9.021 -2.824 1.00 0.00 C ATOM 352 O VAL A 26 -0.316 10.030 -2.291 1.00 0.00 O ATOM 353 CB VAL A 26 -3.086 9.326 -3.808 1.00 0.00 C ATOM 354 CG1 VAL A 26 -3.621 8.257 -2.868 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.325 10.714 -3.234 1.00 0.00 C ATOM 0 H VAL A 26 -2.151 7.352 -5.112 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.245 9.992 -4.683 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.632 9.235 -4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.678 8.439 -2.674 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.500 7.276 -3.327 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.069 8.289 -1.929 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.386 10.841 -3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.752 10.831 -2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.009 11.466 -3.957 1.00 0.00 H new ATOM 365 N LYS A 27 -0.601 7.804 -2.321 1.00 0.00 N ATOM 366 CA LYS A 27 0.151 7.595 -1.092 1.00 0.00 C ATOM 367 C LYS A 27 1.648 7.523 -1.380 1.00 0.00 C ATOM 368 O LYS A 27 2.433 8.304 -0.840 1.00 0.00 O ATOM 369 CB LYS A 27 -0.310 6.316 -0.385 1.00 0.00 C ATOM 370 CG LYS A 27 -1.809 6.262 -0.121 1.00 0.00 C ATOM 371 CD LYS A 27 -2.283 7.435 0.724 1.00 0.00 C ATOM 372 CE LYS A 27 -1.729 7.379 2.139 1.00 0.00 C ATOM 373 NZ LYS A 27 -2.173 8.541 2.955 1.00 0.00 N ATOM 0 H LYS A 27 -0.968 6.951 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.037 8.444 -0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.027 5.455 -0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.219 6.226 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.344 6.260 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.054 5.328 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.977 8.369 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.372 7.438 0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.051 6.455 2.619 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.640 7.356 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.774 8.466 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.844 9.422 2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.211 8.548 3.012 1.00 0.00 H new ATOM 387 N GLY A 28 2.034 6.586 -2.237 1.00 0.00 N ATOM 388 CA GLY A 28 3.433 6.426 -2.587 1.00 0.00 C ATOM 389 C GLY A 28 3.765 4.993 -2.950 1.00 0.00 C ATOM 390 O GLY A 28 4.815 4.470 -2.570 1.00 0.00 O ATOM 0 H GLY A 28 1.401 5.932 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.674 7.078 -3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.055 6.742 -1.749 1.00 0.00 H new ATOM 394 N TYR A 29 2.863 4.357 -3.684 1.00 0.00 N ATOM 395 CA TYR A 29 3.044 2.975 -4.104 1.00 0.00 C ATOM 396 C TYR A 29 2.890 2.863 -5.613 1.00 0.00 C ATOM 397 O TYR A 29 2.065 3.555 -6.209 1.00 0.00 O ATOM 398 CB TYR A 29 2.024 2.070 -3.417 1.00 0.00 C ATOM 399 CG TYR A 29 2.054 2.140 -1.908 1.00 0.00 C ATOM 400 CD1 TYR A 29 2.951 1.374 -1.189 1.00 0.00 C ATOM 401 CD2 TYR A 29 1.191 2.973 -1.207 1.00 0.00 C ATOM 402 CE1 TYR A 29 2.995 1.427 0.186 1.00 0.00 C ATOM 403 CE2 TYR A 29 1.227 3.033 0.173 1.00 0.00 C ATOM 404 CZ TYR A 29 2.132 2.257 0.866 1.00 0.00 C ATOM 405 OH TYR A 29 2.175 2.307 2.242 1.00 0.00 O ATOM 0 H TYR A 29 1.992 4.780 -4.003 1.00 0.00 H new ATOM 0 HA TYR A 29 4.047 2.657 -3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.026 2.338 -3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.202 1.040 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.631 0.721 -1.716 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.482 3.582 -1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.704 0.820 0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.550 3.684 0.706 1.00 0.00 H new ATOM 0 HH TYR A 29 1.503 2.942 2.567 1.00 0.00 H new ATOM 415 N ARG A 30 3.679 1.995 -6.225 1.00 0.00 N ATOM 416 CA ARG A 30 3.629 1.797 -7.660 1.00 0.00 C ATOM 417 C ARG A 30 2.734 0.606 -8.009 1.00 0.00 C ATOM 418 O ARG A 30 1.931 0.671 -8.944 1.00 0.00 O ATOM 419 CB ARG A 30 5.063 1.613 -8.184 1.00 0.00 C ATOM 420 CG ARG A 30 5.216 0.564 -9.268 1.00 0.00 C ATOM 421 CD ARG A 30 4.696 1.045 -10.616 1.00 0.00 C ATOM 422 NE ARG A 30 5.406 2.232 -11.103 1.00 0.00 N ATOM 423 CZ ARG A 30 6.683 2.244 -11.494 1.00 0.00 C ATOM 424 NH1 ARG A 30 7.404 1.127 -11.491 1.00 0.00 N ATOM 425 NH2 ARG A 30 7.234 3.377 -11.905 1.00 0.00 N ATOM 0 H ARG A 30 4.366 1.414 -5.744 1.00 0.00 H new ATOM 0 HA ARG A 30 3.191 2.670 -8.143 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.419 2.568 -8.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.709 1.347 -7.347 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.268 0.293 -9.362 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.680 -0.339 -8.975 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.794 0.242 -11.347 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.633 1.271 -10.532 1.00 0.00 H new ATOM 0 HE ARG A 30 4.888 3.110 -11.146 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.983 0.249 -11.188 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.378 1.148 -11.792 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.683 4.235 -11.922 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.209 3.391 -12.204 1.00 0.00 H new ATOM 439 N GLY A 31 2.871 -0.476 -7.255 1.00 0.00 N ATOM 440 CA GLY A 31 2.072 -1.657 -7.500 1.00 0.00 C ATOM 441 C GLY A 31 2.460 -2.799 -6.591 1.00 0.00 C ATOM 442 O GLY A 31 3.523 -3.403 -6.756 1.00 0.00 O ATOM 0 H GLY A 31 3.524 -0.556 -6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.018 -1.419 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.188 -1.965 -8.539 1.00 0.00 H new ATOM 446 N GLY A 32 1.604 -3.087 -5.625 1.00 0.00 N ATOM 447 CA GLY A 32 1.867 -4.152 -4.680 1.00 0.00 C ATOM 448 C GLY A 32 1.534 -5.525 -5.222 1.00 0.00 C ATOM 449 O GLY A 32 2.211 -6.032 -6.120 1.00 0.00 O ATOM 0 H GLY A 32 0.722 -2.597 -5.477 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.919 -4.126 -4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.288 -3.976 -3.773 1.00 0.00 H new ATOM 453 N TYR A 33 0.503 -6.134 -4.661 1.00 0.00 N ATOM 454 CA TYR A 33 0.081 -7.465 -5.063 1.00 0.00 C ATOM 455 C TYR A 33 -1.439 -7.571 -5.062 1.00 0.00 C ATOM 456 O TYR A 33 -2.105 -7.083 -4.150 1.00 0.00 O ATOM 457 CB TYR A 33 0.685 -8.510 -4.114 1.00 0.00 C ATOM 458 CG TYR A 33 0.296 -8.324 -2.657 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.857 -8.907 -2.143 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.073 -7.550 -1.802 1.00 0.00 C ATOM 461 CE1 TYR A 33 -1.224 -8.725 -0.825 1.00 0.00 C ATOM 462 CE2 TYR A 33 0.714 -7.367 -0.480 1.00 0.00 C ATOM 463 CZ TYR A 33 -0.436 -7.955 0.002 1.00 0.00 C ATOM 464 OH TYR A 33 -0.802 -7.769 1.317 1.00 0.00 O ATOM 0 H TYR A 33 -0.062 -5.723 -3.918 1.00 0.00 H new ATOM 0 HA TYR A 33 0.436 -7.653 -6.076 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.373 -9.503 -4.438 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.771 -8.475 -4.196 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.477 -9.513 -2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.972 -7.084 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.124 -9.184 -0.444 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.331 -6.767 0.172 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.139 -7.202 1.764 1.00 0.00 H new ATOM 474 N CYS A 34 -1.992 -8.202 -6.079 1.00 0.00 N ATOM 475 CA CYS A 34 -3.431 -8.363 -6.163 1.00 0.00 C ATOM 476 C CYS A 34 -3.872 -9.631 -5.438 1.00 0.00 C ATOM 477 O CYS A 34 -3.479 -10.740 -5.801 1.00 0.00 O ATOM 478 CB CYS A 34 -3.881 -8.382 -7.622 1.00 0.00 C ATOM 479 SG CYS A 34 -2.829 -9.386 -8.719 1.00 0.00 S ATOM 0 H CYS A 34 -1.471 -8.610 -6.855 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.905 -7.513 -5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.902 -8.761 -7.670 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.903 -7.359 -7.996 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.296 -9.338 -9.931 1.00 0.00 H new ATOM 484 N LYS A 35 -4.704 -9.457 -4.420 1.00 0.00 N ATOM 485 CA LYS A 35 -5.220 -10.575 -3.652 1.00 0.00 C ATOM 486 C LYS A 35 -6.473 -11.090 -4.334 1.00 0.00 C ATOM 487 O LYS A 35 -7.557 -10.535 -4.145 1.00 0.00 O ATOM 488 CB LYS A 35 -5.523 -10.140 -2.214 1.00 0.00 C ATOM 489 CG LYS A 35 -6.015 -11.268 -1.321 1.00 0.00 C ATOM 490 CD LYS A 35 -6.234 -10.798 0.110 1.00 0.00 C ATOM 491 CE LYS A 35 -4.932 -10.352 0.760 1.00 0.00 C ATOM 492 NZ LYS A 35 -3.930 -11.450 0.815 1.00 0.00 N ATOM 0 H LYS A 35 -5.036 -8.545 -4.108 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.476 -11.370 -3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.622 -9.710 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.275 -9.351 -2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.948 -11.667 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.290 -12.082 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.946 -9.973 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.675 -11.605 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.518 -9.512 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.135 -9.996 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.161 -11.186 1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.387 -12.320 1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.540 -11.612 -0.135 1.00 0.00 H new ATOM 506 N ASN A 36 -6.294 -12.112 -5.171 1.00 0.00 N ATOM 507 CA ASN A 36 -7.378 -12.707 -5.961 1.00 0.00 C ATOM 508 C ASN A 36 -7.738 -11.776 -7.121 1.00 0.00 C ATOM 509 O ASN A 36 -7.916 -12.222 -8.258 1.00 0.00 O ATOM 510 CB ASN A 36 -8.617 -13.003 -5.104 1.00 0.00 C ATOM 511 CG ASN A 36 -9.646 -13.858 -5.826 1.00 0.00 C ATOM 512 OD1 ASN A 36 -9.209 -14.644 -6.800 1.00 0.00 O flip ATOM 513 ND2 ASN A 36 -10.829 -13.839 -5.482 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.388 -12.555 -5.323 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.026 -13.661 -6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.308 -13.510 -4.190 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.079 -12.062 -4.805 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.131 -13.222 -4.728 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -11.506 -14.441 -5.951 1.00 0.00 H new ATOM 520 N LYS A 37 -7.812 -10.482 -6.831 1.00 0.00 N ATOM 521 CA LYS A 37 -8.116 -9.470 -7.830 1.00 0.00 C ATOM 522 C LYS A 37 -7.771 -8.074 -7.306 1.00 0.00 C ATOM 523 O LYS A 37 -7.167 -7.273 -8.015 1.00 0.00 O ATOM 524 CB LYS A 37 -9.591 -9.521 -8.239 1.00 0.00 C ATOM 525 CG LYS A 37 -9.959 -8.502 -9.307 1.00 0.00 C ATOM 526 CD LYS A 37 -9.228 -8.767 -10.615 1.00 0.00 C ATOM 527 CE LYS A 37 -9.793 -9.981 -11.335 1.00 0.00 C ATOM 528 NZ LYS A 37 -11.201 -9.765 -11.763 1.00 0.00 N ATOM 0 H LYS A 37 -7.662 -10.107 -5.894 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.507 -9.681 -8.709 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.824 -10.521 -8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.210 -9.352 -7.358 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.035 -8.529 -9.480 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.718 -7.500 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.306 -7.892 -11.260 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.168 -8.922 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.179 -10.205 -12.207 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.742 -10.849 -10.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.441 -10.437 -12.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.837 -9.913 -10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.311 -8.793 -12.116 1.00 0.00 H new ATOM 542 N ILE A 38 -8.160 -7.788 -6.066 1.00 0.00 N ATOM 543 CA ILE A 38 -7.894 -6.483 -5.466 1.00 0.00 C ATOM 544 C ILE A 38 -6.395 -6.276 -5.244 1.00 0.00 C ATOM 545 O ILE A 38 -5.752 -7.001 -4.481 1.00 0.00 O ATOM 546 CB ILE A 38 -8.670 -6.298 -4.135 1.00 0.00 C ATOM 547 CG1 ILE A 38 -8.336 -4.947 -3.491 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.389 -7.439 -3.167 1.00 0.00 C ATOM 549 CD1 ILE A 38 -8.778 -3.756 -4.314 1.00 0.00 C ATOM 0 H ILE A 38 -8.658 -8.439 -5.459 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.247 -5.727 -6.167 1.00 0.00 H new ATOM 0 HB ILE A 38 -9.735 -6.313 -4.369 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.808 -4.895 -2.510 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.260 -4.887 -3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.947 -7.279 -2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -8.695 -8.383 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.323 -7.473 -2.944 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.509 -2.836 -3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.286 -3.783 -5.286 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.858 -3.791 -4.453 1.00 0.00 H new ATOM 561 N CYS A 39 -5.841 -5.295 -5.930 1.00 0.00 N ATOM 562 CA CYS A 39 -4.422 -4.998 -5.830 1.00 0.00 C ATOM 563 C CYS A 39 -4.101 -4.194 -4.573 1.00 0.00 C ATOM 564 O CYS A 39 -4.428 -3.013 -4.474 1.00 0.00 O ATOM 565 CB CYS A 39 -3.965 -4.240 -7.077 1.00 0.00 C ATOM 566 SG CYS A 39 -5.326 -3.794 -8.210 1.00 0.00 S ATOM 0 H CYS A 39 -6.354 -4.686 -6.567 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.882 -5.943 -5.760 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.449 -3.331 -6.769 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.241 -4.850 -7.617 1.00 0.00 H new ATOM 571 N HIS A 40 -3.427 -4.837 -3.632 1.00 0.00 N ATOM 572 CA HIS A 40 -3.015 -4.190 -2.396 1.00 0.00 C ATOM 573 C HIS A 40 -1.545 -3.826 -2.505 1.00 0.00 C ATOM 574 O HIS A 40 -0.690 -4.701 -2.636 1.00 0.00 O ATOM 575 CB HIS A 40 -3.252 -5.106 -1.193 1.00 0.00 C ATOM 576 CG HIS A 40 -4.696 -5.237 -0.817 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.425 -4.210 -0.265 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.552 -6.279 -0.934 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.663 -4.611 -0.058 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.768 -5.863 -0.455 1.00 0.00 N ATOM 0 H HIS A 40 -3.151 -5.817 -3.703 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.609 -3.289 -2.244 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.851 -6.095 -1.415 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.696 -4.721 -0.338 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.320 -7.256 -1.331 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.457 -4.014 0.365 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.615 -6.430 -0.413 1.00 0.00 H new ATOM 589 N CYS A 41 -1.255 -2.542 -2.494 1.00 0.00 N ATOM 590 CA CYS A 41 0.113 -2.074 -2.631 1.00 0.00 C ATOM 591 C CYS A 41 0.881 -2.133 -1.317 1.00 0.00 C ATOM 592 O CYS A 41 0.337 -1.864 -0.244 1.00 0.00 O ATOM 593 CB CYS A 41 0.126 -0.666 -3.210 1.00 0.00 C ATOM 594 SG CYS A 41 -0.494 -0.586 -4.921 1.00 0.00 S ATOM 0 H CYS A 41 -1.948 -1.801 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 41 0.625 -2.747 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.481 -0.016 -2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.144 -0.278 -3.181 1.00 0.00 H new ATOM 599 N ARG A 42 2.153 -2.494 -1.422 1.00 0.00 N ATOM 600 CA ARG A 42 3.033 -2.609 -0.265 1.00 0.00 C ATOM 601 C ARG A 42 4.469 -2.380 -0.723 1.00 0.00 C ATOM 602 O ARG A 42 5.431 -2.911 -0.168 1.00 0.00 O ATOM 603 CB ARG A 42 2.868 -3.996 0.372 1.00 0.00 C ATOM 604 CG ARG A 42 3.550 -4.158 1.720 1.00 0.00 C ATOM 605 CD ARG A 42 3.331 -5.555 2.278 1.00 0.00 C ATOM 606 NE ARG A 42 4.022 -5.761 3.550 1.00 0.00 N ATOM 607 CZ ARG A 42 5.343 -5.920 3.673 1.00 0.00 C ATOM 608 NH1 ARG A 42 6.122 -5.964 2.596 1.00 0.00 N ATOM 609 NH2 ARG A 42 5.880 -6.052 4.879 1.00 0.00 N ATOM 0 H ARG A 42 2.604 -2.715 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 42 2.777 -1.862 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.804 -4.203 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.264 -4.746 -0.313 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.618 -3.968 1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.161 -3.418 2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.263 -5.725 2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.680 -6.291 1.554 1.00 0.00 H new ATOM 0 HE ARG A 42 3.458 -5.785 4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.712 -5.876 1.666 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.129 -6.086 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.285 -6.032 5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.888 -6.174 4.978 1.00 0.00 H new ATOM 623 N ASP A 43 4.583 -1.576 -1.760 1.00 0.00 N ATOM 624 CA ASP A 43 5.855 -1.232 -2.359 1.00 0.00 C ATOM 625 C ASP A 43 6.142 0.250 -2.180 1.00 0.00 C ATOM 626 O ASP A 43 5.797 0.836 -1.154 1.00 0.00 O ATOM 627 CB ASP A 43 5.835 -1.606 -3.843 1.00 0.00 C ATOM 628 CG ASP A 43 4.766 -0.863 -4.612 1.00 0.00 C ATOM 629 OD1 ASP A 43 3.576 -0.960 -4.243 1.00 0.00 O ATOM 630 OD2 ASP A 43 5.114 -0.177 -5.589 1.00 0.00 O ATOM 0 H ASP A 43 3.783 -1.137 -2.216 1.00 0.00 H new ATOM 0 HA ASP A 43 6.650 -1.789 -1.864 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.809 -1.391 -4.282 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.670 -2.679 -3.942 1.00 0.00 H new ATOM 635 N LYS A 44 6.772 0.842 -3.176 1.00 0.00 N ATOM 636 CA LYS A 44 7.115 2.257 -3.152 1.00 0.00 C ATOM 637 C LYS A 44 7.739 2.667 -4.482 1.00 0.00 C ATOM 638 O LYS A 44 8.319 1.832 -5.180 1.00 0.00 O ATOM 639 CB LYS A 44 8.092 2.554 -2.018 1.00 0.00 C ATOM 640 CG LYS A 44 8.332 4.035 -1.790 1.00 0.00 C ATOM 641 CD LYS A 44 9.413 4.255 -0.757 1.00 0.00 C ATOM 642 CE LYS A 44 9.734 5.728 -0.586 1.00 0.00 C ATOM 643 NZ LYS A 44 10.827 5.946 0.396 1.00 0.00 N ATOM 0 H LYS A 44 7.062 0.359 -4.026 1.00 0.00 H new ATOM 0 HA LYS A 44 6.201 2.828 -2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.712 2.111 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 44 9.044 2.070 -2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.619 4.509 -2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.408 4.511 -1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.094 3.839 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.314 3.718 -1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.021 6.151 -1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.840 6.259 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.016 6.965 0.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.543 5.565 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.688 5.461 0.071 1.00 0.00 H new ATOM 657 N PHE A 45 7.632 3.947 -4.823 1.00 0.00 N ATOM 658 CA PHE A 45 8.212 4.454 -6.059 1.00 0.00 C ATOM 659 C PHE A 45 9.730 4.352 -5.996 1.00 0.00 C ATOM 660 O PHE A 45 10.340 3.896 -6.980 1.00 0.00 O ATOM 661 CB PHE A 45 7.809 5.911 -6.308 1.00 0.00 C ATOM 662 CG PHE A 45 6.423 6.086 -6.865 1.00 0.00 C ATOM 663 CD1 PHE A 45 5.308 5.754 -6.116 1.00 0.00 C ATOM 664 CD2 PHE A 45 6.242 6.599 -8.139 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.037 5.926 -6.630 1.00 0.00 C ATOM 666 CE2 PHE A 45 4.975 6.774 -8.658 1.00 0.00 C ATOM 667 CZ PHE A 45 3.870 6.436 -7.901 1.00 0.00 C ATOM 668 OXT PHE A 45 10.307 4.724 -4.954 1.00 0.00 O ATOM 0 H PHE A 45 7.150 4.650 -4.262 1.00 0.00 H new ATOM 0 HA PHE A 45 7.832 3.848 -6.882 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.882 6.461 -5.370 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.524 6.360 -6.997 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.432 5.356 -5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 45 7.103 6.865 -8.734 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.174 5.661 -6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.848 7.174 -9.653 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.877 6.571 -8.304 1.00 0.00 H new