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= -0.119! USER MOD Set 1.2: A 25 CYS SG : rot 124:sc= 0.117 USER MOD Set 1.3: A 36 CYS SG : rot 137:sc= 0.907! USER MOD Set 1.4: A 39 CYS SG : rot -36:sc= 0.576 USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= -0.544 (180deg=-1.67!) USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.01) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.19! C(o=-2.2!,f=-11!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0334 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS :FLIP no HD1:sc= -0.202 F(o=-0.87,f=-0.2) USER MOD Single : A 41 SER OG : rot -42:sc= 0.191 USER MOD Single : A 42 THR OG1 : rot 7:sc= 0.974 USER MOD Single : A 43 ASN : amide:sc= -1.74! C(o=-1.7!,f=-2.2!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.520 -0.941 -0.316 1.00 0.00 N ATOM 310 CA LYS A 19 -0.375 -0.039 -0.272 1.00 0.00 C ATOM 311 C LYS A 19 -0.749 1.355 -0.761 1.00 0.00 C ATOM 312 O LYS A 19 -1.869 1.585 -1.225 1.00 0.00 O ATOM 313 CB LYS A 19 0.755 -0.586 -1.140 1.00 0.00 C ATOM 314 CG LYS A 19 1.267 -1.942 -0.697 1.00 0.00 C ATOM 315 CD LYS A 19 2.037 -1.864 0.613 1.00 0.00 C ATOM 316 CE LYS A 19 3.069 -2.980 0.708 1.00 0.00 C ATOM 317 NZ LYS A 19 3.916 -3.073 -0.516 1.00 0.00 N ATOM 0 HA LYS A 19 -0.048 0.031 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.406 -0.659 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.582 0.124 -1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.426 -2.626 -0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.912 -2.356 -1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.534 -0.897 0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.343 -1.933 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.706 -2.810 1.576 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.560 -3.930 0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.847 -3.464 -0.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.455 -3.695 -1.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.038 -2.125 -0.927 1.00 0.00 H new ATOM 331 N LYS A 20 0.199 2.277 -0.664 1.00 0.00 N ATOM 332 CA LYS A 20 -0.005 3.637 -1.136 1.00 0.00 C ATOM 333 C LYS A 20 0.783 3.861 -2.409 1.00 0.00 C ATOM 334 O LYS A 20 1.987 3.614 -2.455 1.00 0.00 O ATOM 335 CB LYS A 20 0.444 4.658 -0.096 1.00 0.00 C ATOM 336 CG LYS A 20 -0.040 4.353 1.307 1.00 0.00 C ATOM 337 CD LYS A 20 0.539 5.324 2.311 1.00 0.00 C ATOM 338 CE LYS A 20 2.048 5.186 2.411 1.00 0.00 C ATOM 339 NZ LYS A 20 2.610 6.158 3.383 1.00 0.00 N ATOM 0 H LYS A 20 1.120 2.105 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.071 3.769 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.533 4.705 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.083 5.644 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.129 4.401 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.241 3.335 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.284 6.344 2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.091 5.149 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.304 4.172 2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.497 5.346 1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.630 5.986 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.458 7.126 3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.136 6.044 4.302 1.00 0.00 H new ATOM 353 N VAL A 21 0.112 4.342 -3.427 1.00 0.00 N ATOM 354 CA VAL A 21 0.750 4.573 -4.701 1.00 0.00 C ATOM 355 C VAL A 21 0.939 6.070 -4.936 1.00 0.00 C ATOM 356 O VAL A 21 0.004 6.855 -4.815 1.00 0.00 O ATOM 357 CB VAL A 21 -0.050 3.917 -5.852 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.518 4.314 -5.808 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.560 4.256 -7.198 1.00 0.00 C ATOM 0 H VAL A 21 -0.879 4.582 -3.398 1.00 0.00 H new ATOM 0 HA VAL A 21 1.735 4.106 -4.683 1.00 0.00 H new ATOM 0 HB VAL A 21 0.004 2.837 -5.715 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.049 3.835 -6.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.953 3.995 -4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.605 5.397 -5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.021 3.783 -7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.553 5.337 -7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.587 3.892 -7.234 1.00 0.00 H new ATOM 369 N CYS A 22 2.172 6.457 -5.209 1.00 0.00 N ATOM 370 CA CYS A 22 2.505 7.839 -5.523 1.00 0.00 C ATOM 371 C CYS A 22 1.693 8.322 -6.710 1.00 0.00 C ATOM 372 O CYS A 22 1.603 7.639 -7.721 1.00 0.00 O ATOM 373 CB CYS A 22 3.996 7.922 -5.833 1.00 0.00 C ATOM 374 SG CYS A 22 4.617 9.539 -6.415 1.00 0.00 S ATOM 0 H CYS A 22 2.972 5.824 -5.220 1.00 0.00 H new ATOM 0 HA CYS A 22 2.269 8.477 -4.671 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.548 7.648 -4.934 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.229 7.174 -6.590 1.00 0.00 H new ATOM 0 HG CYS A 22 5.691 9.361 -7.126 1.00 0.00 H new ATOM 379 N ARG A 23 1.101 9.498 -6.594 1.00 0.00 N ATOM 380 CA ARG A 23 0.291 10.026 -7.680 1.00 0.00 C ATOM 381 C ARG A 23 1.164 10.807 -8.664 1.00 0.00 C ATOM 382 O ARG A 23 0.677 11.356 -9.651 1.00 0.00 O ATOM 383 CB ARG A 23 -0.852 10.885 -7.134 1.00 0.00 C ATOM 384 CG ARG A 23 -0.397 12.094 -6.344 1.00 0.00 C ATOM 385 CD ARG A 23 -1.567 12.776 -5.647 1.00 0.00 C ATOM 386 NE ARG A 23 -1.823 12.215 -4.316 1.00 0.00 N ATOM 387 CZ ARG A 23 -3.037 12.059 -3.785 1.00 0.00 C ATOM 388 NH1 ARG A 23 -4.129 12.335 -4.495 1.00 0.00 N ATOM 389 NH2 ARG A 23 -3.161 11.615 -2.538 1.00 0.00 N ATOM 0 H ARG A 23 1.163 10.099 -5.772 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.157 9.193 -8.221 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.469 11.221 -7.967 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.485 10.266 -6.498 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.342 11.789 -5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.094 12.803 -7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.362 13.843 -5.556 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.462 12.675 -6.260 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.019 11.925 -3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.042 12.669 -5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.052 12.212 -4.079 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.329 11.395 -1.990 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.088 11.495 -2.129 1.00 0.00 H new ATOM 403 N LYS A 24 2.467 10.833 -8.384 1.00 0.00 N ATOM 404 CA LYS A 24 3.442 11.461 -9.264 1.00 0.00 C ATOM 405 C LYS A 24 4.075 10.412 -10.178 1.00 0.00 C ATOM 406 O LYS A 24 4.028 10.531 -11.401 1.00 0.00 O ATOM 407 CB LYS A 24 4.535 12.150 -8.441 1.00 0.00 C ATOM 408 CG LYS A 24 4.008 13.170 -7.446 1.00 0.00 C ATOM 409 CD LYS A 24 3.585 14.461 -8.127 1.00 0.00 C ATOM 410 CE LYS A 24 4.785 15.226 -8.664 1.00 0.00 C ATOM 411 NZ LYS A 24 4.398 16.528 -9.271 1.00 0.00 N ATOM 0 H LYS A 24 2.871 10.420 -7.543 1.00 0.00 H new ATOM 0 HA LYS A 24 2.930 12.207 -9.872 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.102 11.391 -7.902 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.229 12.645 -9.120 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.159 12.748 -6.909 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.778 13.386 -6.705 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.900 14.235 -8.945 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.041 15.086 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.493 15.401 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.297 14.618 -9.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.248 17.013 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.742 16.362 -10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.933 17.121 -8.554 1.00 0.00 H new ATOM 425 N CYS A 25 4.653 9.374 -9.577 1.00 0.00 N ATOM 426 CA CYS A 25 5.308 8.321 -10.347 1.00 0.00 C ATOM 427 C CYS A 25 4.349 7.175 -10.609 1.00 0.00 C ATOM 428 O CYS A 25 4.356 6.564 -11.677 1.00 0.00 O ATOM 429 CB CYS A 25 6.512 7.731 -9.599 1.00 0.00 C ATOM 430 SG CYS A 25 7.580 8.932 -8.756 1.00 0.00 S ATOM 0 H CYS A 25 4.681 9.241 -8.566 1.00 0.00 H new ATOM 0 HA CYS A 25 5.636 8.783 -11.278 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.144 7.018 -8.861 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.118 7.169 -10.310 1.00 0.00 H new ATOM 0 HG CYS A 25 7.679 8.617 -7.499 1.00 0.00 H new ATOM 435 N GLY A 26 3.518 6.899 -9.619 1.00 0.00 N ATOM 436 CA GLY A 26 2.782 5.658 -9.597 1.00 0.00 C ATOM 437 C GLY A 26 3.525 4.616 -8.790 1.00 0.00 C ATOM 438 O GLY A 26 3.248 3.420 -8.881 1.00 0.00 O ATOM 0 H GLY A 26 3.340 7.516 -8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.794 5.822 -9.168 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.632 5.299 -10.615 1.00 0.00 H new ATOM 442 N ALA A 27 4.475 5.091 -7.991 1.00 0.00 N ATOM 443 CA ALA A 27 5.315 4.221 -7.186 1.00 0.00 C ATOM 444 C ALA A 27 4.612 3.822 -5.908 1.00 0.00 C ATOM 445 O ALA A 27 4.235 4.674 -5.102 1.00 0.00 O ATOM 446 CB ALA A 27 6.632 4.911 -6.862 1.00 0.00 C ATOM 0 H ALA A 27 4.681 6.084 -7.886 1.00 0.00 H new ATOM 0 HA ALA A 27 5.518 3.319 -7.763 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.251 4.248 -6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.154 5.152 -7.788 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.435 5.828 -6.307 1.00 0.00 H new ATOM 452 N LEU A 28 4.451 2.528 -5.723 1.00 0.00 N ATOM 453 CA LEU A 28 3.777 2.013 -4.554 1.00 0.00 C ATOM 454 C LEU A 28 4.773 1.840 -3.424 1.00 0.00 C ATOM 455 O LEU A 28 5.787 1.152 -3.570 1.00 0.00 O ATOM 456 CB LEU A 28 3.093 0.684 -4.873 1.00 0.00 C ATOM 457 CG LEU A 28 2.189 0.710 -6.106 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.937 0.229 -7.341 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.940 -0.123 -5.870 1.00 0.00 C ATOM 0 H LEU A 28 4.780 1.813 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 28 3.011 2.724 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.859 -0.078 -5.017 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.500 0.380 -4.011 1.00 0.00 H new ATOM 0 HG LEU A 28 1.884 1.741 -6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.271 0.257 -8.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.794 0.877 -7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.282 -0.793 -7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.309 -0.092 -6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.224 -1.155 -5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.389 0.280 -5.020 1.00 0.00 H new ATOM 471 N ASN A 29 4.492 2.481 -2.308 1.00 0.00 N ATOM 472 CA ASN A 29 5.364 2.429 -1.157 1.00 0.00 C ATOM 473 C ASN A 29 4.675 1.646 -0.062 1.00 0.00 C ATOM 474 O ASN A 29 3.443 1.543 -0.056 1.00 0.00 O ATOM 475 CB ASN A 29 5.674 3.849 -0.683 1.00 0.00 C ATOM 476 CG ASN A 29 6.525 4.606 -1.680 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.740 4.657 -1.556 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.901 5.178 -2.698 1.00 0.00 N ATOM 0 H ASN A 29 3.656 3.050 -2.175 1.00 0.00 H new ATOM 0 HA ASN A 29 6.302 1.939 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.741 4.388 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.190 3.807 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.436 5.679 -3.407 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.886 5.117 -2.773 1.00 0.00 H new ATOM 485 N PRO A 30 5.431 1.067 0.875 1.00 0.00 N ATOM 486 CA PRO A 30 4.836 0.330 1.970 1.00 0.00 C ATOM 487 C PRO A 30 4.020 1.253 2.853 1.00 0.00 C ATOM 488 O PRO A 30 4.282 2.454 2.925 1.00 0.00 O ATOM 489 CB PRO A 30 6.027 -0.242 2.738 1.00 0.00 C ATOM 490 CG PRO A 30 7.186 0.601 2.349 1.00 0.00 C ATOM 491 CD PRO A 30 6.901 1.095 0.952 1.00 0.00 C ATOM 0 HA PRO A 30 4.154 -0.448 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.856 -0.204 3.814 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.196 -1.287 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.308 1.436 3.039 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.112 0.026 2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.293 2.100 0.793 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.355 0.453 0.198 1.00 0.00 H new ATOM 499 N ILE A 31 3.033 0.692 3.525 1.00 0.00 N ATOM 500 CA ILE A 31 2.178 1.465 4.418 1.00 0.00 C ATOM 501 C ILE A 31 2.994 2.033 5.584 1.00 0.00 C ATOM 502 O ILE A 31 2.544 2.919 6.307 1.00 0.00 O ATOM 503 CB ILE A 31 1.008 0.607 4.958 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.474 -0.373 6.045 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.344 -0.147 3.813 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.362 -1.492 5.538 1.00 0.00 C ATOM 0 H ILE A 31 2.799 -0.299 3.472 1.00 0.00 H new ATOM 0 HA ILE A 31 1.758 2.290 3.843 1.00 0.00 H new ATOM 0 HB ILE A 31 0.283 1.280 5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.013 0.183 6.812 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.598 -0.809 6.524 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.478 -0.748 4.202 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.041 0.565 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.075 -0.798 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.645 -2.137 6.370 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.822 -2.076 4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.259 -1.068 5.086 1.00 0.00 H new ATOM 518 N ARG A 32 4.210 1.513 5.734 1.00 0.00 N ATOM 519 CA ARG A 32 5.132 1.950 6.774 1.00 0.00 C ATOM 520 C ARG A 32 5.959 3.150 6.318 1.00 0.00 C ATOM 521 O ARG A 32 6.517 3.875 7.141 1.00 0.00 O ATOM 522 CB ARG A 32 6.085 0.813 7.146 1.00 0.00 C ATOM 523 CG ARG A 32 5.388 -0.462 7.582 1.00 0.00 C ATOM 524 CD ARG A 32 4.569 -0.251 8.849 1.00 0.00 C ATOM 525 NE ARG A 32 5.383 0.216 9.976 1.00 0.00 N ATOM 526 CZ ARG A 32 5.360 -0.344 11.187 1.00 0.00 C ATOM 527 NH1 ARG A 32 4.638 -1.439 11.396 1.00 0.00 N ATOM 528 NH2 ARG A 32 6.066 0.180 12.184 1.00 0.00 N ATOM 0 H ARG A 32 4.582 0.776 5.136 1.00 0.00 H new ATOM 0 HA ARG A 32 4.534 2.239 7.638 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.721 0.592 6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.739 1.150 7.950 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.736 -0.813 6.782 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.130 -1.242 7.754 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.780 0.474 8.650 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.081 -1.187 9.121 1.00 0.00 H new ATOM 0 HE ARG A 32 6.001 1.013 9.826 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.102 -1.850 10.632 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.619 -1.869 12.321 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.630 1.015 12.026 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.044 -0.253 13.107 1.00 0.00 H new ATOM 542 N ALA A 33 6.043 3.352 5.008 1.00 0.00 N ATOM 543 CA ALA A 33 6.884 4.403 4.454 1.00 0.00 C ATOM 544 C ALA A 33 6.212 5.751 4.581 1.00 0.00 C ATOM 545 O ALA A 33 4.992 5.862 4.475 1.00 0.00 O ATOM 546 CB ALA A 33 7.218 4.128 3.000 1.00 0.00 C ATOM 0 H ALA A 33 5.539 2.802 4.312 1.00 0.00 H new ATOM 0 HA ALA A 33 7.812 4.416 5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.847 4.930 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.750 3.180 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.297 4.077 2.419 1.00 0.00 H new ATOM 552 N THR A 34 7.015 6.770 4.784 1.00 0.00 N ATOM 553 CA THR A 34 6.509 8.102 5.004 1.00 0.00 C ATOM 554 C THR A 34 6.318 8.857 3.696 1.00 0.00 C ATOM 555 O THR A 34 5.534 9.806 3.623 1.00 0.00 O ATOM 556 CB THR A 34 7.459 8.867 5.933 1.00 0.00 C ATOM 557 OG1 THR A 34 8.816 8.658 5.507 1.00 0.00 O ATOM 558 CG2 THR A 34 7.295 8.382 7.363 1.00 0.00 C ATOM 0 H THR A 34 8.032 6.698 4.801 1.00 0.00 H new ATOM 0 HA THR A 34 5.529 8.020 5.475 1.00 0.00 H new ATOM 0 HB THR A 34 7.220 9.930 5.890 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.424 9.148 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.974 8.932 8.014 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.268 8.547 7.688 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.525 7.318 7.415 1.00 0.00 H new ATOM 566 N LYS A 35 7.017 8.428 2.655 1.00 0.00 N ATOM 567 CA LYS A 35 6.894 9.073 1.366 1.00 0.00 C ATOM 568 C LYS A 35 7.340 8.155 0.244 1.00 0.00 C ATOM 569 O LYS A 35 7.729 7.013 0.465 1.00 0.00 O ATOM 570 CB LYS A 35 7.703 10.370 1.327 1.00 0.00 C ATOM 571 CG LYS A 35 9.211 10.179 1.308 1.00 0.00 C ATOM 572 CD LYS A 35 9.923 11.511 1.462 1.00 0.00 C ATOM 573 CE LYS A 35 11.394 11.324 1.807 1.00 0.00 C ATOM 574 NZ LYS A 35 12.061 12.611 2.143 1.00 0.00 N ATOM 0 H LYS A 35 7.668 7.643 2.681 1.00 0.00 H new ATOM 0 HA LYS A 35 5.840 9.309 1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.411 10.937 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.438 10.974 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.508 9.507 2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.511 9.707 0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.835 12.080 0.537 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.437 12.096 2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.483 10.639 2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.907 10.860 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.060 12.435 2.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.000 13.256 1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.590 13.042 2.963 1.00 0.00 H new ATOM 588 N CYS A 36 7.269 8.692 -0.958 1.00 0.00 N ATOM 589 CA CYS A 36 7.667 7.995 -2.165 1.00 0.00 C ATOM 590 C CYS A 36 9.148 7.675 -2.158 1.00 0.00 C ATOM 591 O CYS A 36 9.969 8.549 -1.899 1.00 0.00 O ATOM 592 CB CYS A 36 7.374 8.896 -3.337 1.00 0.00 C ATOM 593 SG CYS A 36 7.720 8.196 -4.974 1.00 0.00 S ATOM 0 H CYS A 36 6.928 9.639 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 36 7.117 7.056 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.322 9.181 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.956 9.811 -3.223 1.00 0.00 H new ATOM 0 HG CYS A 36 6.744 8.482 -5.783 1.00 0.00 H new ATOM 598 N ARG A 37 9.483 6.439 -2.464 1.00 0.00 N ATOM 599 CA ARG A 37 10.875 6.035 -2.578 1.00 0.00 C ATOM 600 C ARG A 37 11.424 6.337 -3.971 1.00 0.00 C ATOM 601 O ARG A 37 12.563 6.007 -4.285 1.00 0.00 O ATOM 602 CB ARG A 37 11.020 4.544 -2.231 1.00 0.00 C ATOM 603 CG ARG A 37 10.133 3.623 -3.061 1.00 0.00 C ATOM 604 CD ARG A 37 9.760 2.367 -2.281 1.00 0.00 C ATOM 605 NE ARG A 37 8.920 1.450 -3.051 1.00 0.00 N ATOM 606 CZ ARG A 37 9.093 0.129 -3.067 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.113 -0.416 -2.412 1.00 0.00 N ATOM 608 NH2 ARG A 37 8.256 -0.646 -3.744 1.00 0.00 N ATOM 0 H ARG A 37 8.811 5.692 -2.639 1.00 0.00 H new ATOM 0 HA ARG A 37 11.465 6.613 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.060 4.249 -2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.785 4.403 -1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.228 4.154 -3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.651 3.344 -3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.670 1.850 -1.977 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.236 2.653 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 37 8.160 1.843 -3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.764 0.177 -1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.245 -1.427 -2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.477 -0.231 -4.255 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.392 -1.657 -3.754 1.00 0.00 H new ATOM 622 N ARG A 38 10.609 6.981 -4.797 1.00 0.00 N ATOM 623 CA ARG A 38 11.025 7.356 -6.148 1.00 0.00 C ATOM 624 C ARG A 38 11.310 8.858 -6.250 1.00 0.00 C ATOM 625 O ARG A 38 12.327 9.257 -6.810 1.00 0.00 O ATOM 626 CB ARG A 38 9.966 6.952 -7.180 1.00 0.00 C ATOM 627 CG ARG A 38 10.164 5.573 -7.808 1.00 0.00 C ATOM 628 CD ARG A 38 10.181 4.448 -6.780 1.00 0.00 C ATOM 629 NE ARG A 38 9.817 3.161 -7.380 1.00 0.00 N ATOM 630 CZ ARG A 38 10.409 1.997 -7.101 1.00 0.00 C ATOM 631 NH1 ARG A 38 11.482 1.952 -6.320 1.00 0.00 N ATOM 632 NH2 ARG A 38 9.939 0.880 -7.640 1.00 0.00 N ATOM 0 H ARG A 38 9.656 7.256 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 38 11.948 6.818 -6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.987 6.979 -6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.953 7.697 -7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.365 5.389 -8.527 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.102 5.564 -8.364 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.174 4.375 -6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.488 4.682 -5.972 1.00 0.00 H new ATOM 0 HE ARG A 38 9.057 3.154 -8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.863 2.812 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.926 1.057 -6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.131 0.914 -8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.385 -0.013 -7.432 1.00 0.00 H new ATOM 646 N CYS A 39 10.421 9.691 -5.708 1.00 0.00 N ATOM 647 CA CYS A 39 10.625 11.146 -5.774 1.00 0.00 C ATOM 648 C CYS A 39 10.645 11.783 -4.389 1.00 0.00 C ATOM 649 O CYS A 39 10.965 12.963 -4.261 1.00 0.00 O ATOM 650 CB CYS A 39 9.589 11.856 -6.680 1.00 0.00 C ATOM 651 SG CYS A 39 7.833 11.673 -6.191 1.00 0.00 S ATOM 0 H CYS A 39 9.570 9.397 -5.228 1.00 0.00 H new ATOM 0 HA CYS A 39 11.606 11.286 -6.229 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.829 12.919 -6.708 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.704 11.477 -7.695 1.00 0.00 H new ATOM 0 HG CYS A 39 7.638 10.480 -5.714 1.00 0.00 H new ATOM 656 N HIS A 40 10.318 11.004 -3.347 1.00 0.00 N ATOM 657 CA HIS A 40 10.390 11.495 -1.969 1.00 0.00 C ATOM 658 C HIS A 40 9.557 12.763 -1.785 1.00 0.00 C ATOM 659 O HIS A 40 9.924 13.656 -1.031 1.00 0.00 O ATOM 660 CB HIS A 40 11.846 11.775 -1.581 1.00 0.00 C ATOM 661 CG HIS A 40 12.754 10.581 -1.663 1.00 0.00 C ATOM 662 ND1 HIS A 40 12.700 9.383 -1.037 1.00 0.00 N flip ATOM 663 CD2 HIS A 40 13.886 10.545 -2.444 1.00 0.00 C flip ATOM 664 CE1 HIS A 40 13.791 8.655 -1.440 1.00 0.00 C flip ATOM 665 NE2 HIS A 40 14.488 9.382 -2.291 1.00 0.00 N flip ATOM 0 H HIS A 40 10.003 10.038 -3.435 1.00 0.00 H new ATOM 0 HA HIS A 40 9.983 10.720 -1.320 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.237 12.558 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.869 12.164 -0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.228 11.345 -3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.037 7.655 -1.115 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.350 9.093 -2.754 1.00 0.00 H new ATOM 674 N SER A 41 8.406 12.804 -2.432 1.00 0.00 N ATOM 675 CA SER A 41 7.613 14.027 -2.494 1.00 0.00 C ATOM 676 C SER A 41 6.382 13.921 -1.595 1.00 0.00 C ATOM 677 O SER A 41 5.504 14.776 -1.627 1.00 0.00 O ATOM 678 CB SER A 41 7.202 14.300 -3.946 1.00 0.00 C ATOM 679 OG SER A 41 6.736 15.627 -4.119 1.00 0.00 O ATOM 0 H SER A 41 7.997 12.008 -2.922 1.00 0.00 H new ATOM 0 HA SER A 41 8.218 14.859 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.053 14.125 -4.604 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.421 13.599 -4.241 1.00 0.00 H new ATOM 0 HG SER A 41 6.162 15.873 -3.364 1.00 0.00 H new ATOM 685 N THR A 42 6.343 12.857 -0.789 1.00 0.00 N ATOM 686 CA THR A 42 5.245 12.596 0.153 1.00 0.00 C ATOM 687 C THR A 42 3.868 12.649 -0.517 1.00 0.00 C ATOM 688 O THR A 42 2.861 12.906 0.138 1.00 0.00 O ATOM 689 CB THR A 42 5.274 13.580 1.355 1.00 0.00 C ATOM 690 OG1 THR A 42 5.039 14.932 0.935 1.00 0.00 O ATOM 691 CG2 THR A 42 6.611 13.507 2.073 1.00 0.00 C ATOM 0 H THR A 42 7.075 12.147 -0.769 1.00 0.00 H new ATOM 0 HA THR A 42 5.405 11.582 0.518 1.00 0.00 H new ATOM 0 HB THR A 42 4.476 13.282 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.791 14.942 -0.013 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.612 14.203 2.912 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.771 12.494 2.442 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.411 13.771 1.381 1.00 0.00 H new ATOM 699 N ASN A 43 3.817 12.369 -1.813 1.00 0.00 N ATOM 700 CA ASN A 43 2.566 12.481 -2.548 1.00 0.00 C ATOM 701 C ASN A 43 2.063 11.103 -2.953 1.00 0.00 C ATOM 702 O ASN A 43 2.167 10.694 -4.113 1.00 0.00 O ATOM 703 CB ASN A 43 2.745 13.383 -3.772 1.00 0.00 C ATOM 704 CG ASN A 43 1.442 14.021 -4.211 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.477 14.064 -3.454 1.00 0.00 O ATOM 706 ND2 ASN A 43 1.422 14.562 -5.419 1.00 0.00 N ATOM 0 H ASN A 43 4.616 12.067 -2.370 1.00 0.00 H new ATOM 0 HA ASN A 43 1.818 12.936 -1.899 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.470 14.164 -3.542 1.00 0.00 H new ATOM 0 HB3 ASN A 43 3.156 12.798 -4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.583 15.037 -5.751 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.246 14.504 -6.017 1.00 0.00 H new ATOM 713 N LEU A 44 1.557 10.375 -1.969 1.00 0.00 N ATOM 714 CA LEU A 44 1.064 9.022 -2.175 1.00 0.00 C ATOM 715 C LEU A 44 -0.447 8.989 -1.982 1.00 0.00 C ATOM 716 O LEU A 44 -1.023 9.926 -1.430 1.00 0.00 O ATOM 717 CB LEU A 44 1.733 8.069 -1.180 1.00 0.00 C ATOM 718 CG LEU A 44 3.231 8.301 -0.969 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.752 7.443 0.176 1.00 0.00 C ATOM 720 CD2 LEU A 44 4.002 8.007 -2.243 1.00 0.00 C ATOM 0 H LEU A 44 1.477 10.705 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 44 1.303 8.705 -3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.228 8.159 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.584 7.045 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 44 3.379 9.349 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.819 7.623 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.223 7.701 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.588 6.390 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.065 8.178 -2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.843 6.968 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.652 8.663 -3.040 1.00 0.00 H new ATOM 732 N ARG A 45 -1.088 7.939 -2.465 1.00 0.00 N ATOM 733 CA ARG A 45 -2.496 7.713 -2.190 1.00 0.00 C ATOM 734 C ARG A 45 -2.710 6.272 -1.739 1.00 0.00 C ATOM 735 O ARG A 45 -2.344 5.325 -2.439 1.00 0.00 O ATOM 736 CB ARG A 45 -3.352 8.043 -3.420 1.00 0.00 C ATOM 737 CG ARG A 45 -3.015 7.219 -4.652 1.00 0.00 C ATOM 738 CD ARG A 45 -2.729 8.103 -5.854 1.00 0.00 C ATOM 739 NE ARG A 45 -2.427 7.322 -7.058 1.00 0.00 N ATOM 740 CZ ARG A 45 -3.352 6.864 -7.905 1.00 0.00 C ATOM 741 NH1 ARG A 45 -4.640 7.063 -7.661 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.980 6.205 -8.994 1.00 0.00 N ATOM 0 H ARG A 45 -0.654 7.227 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.810 8.378 -1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.402 7.890 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.232 9.100 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.147 6.593 -4.445 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.844 6.550 -4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.590 8.743 -6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.888 8.759 -5.628 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.449 7.116 -7.261 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.928 7.568 -6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.343 6.711 -8.311 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.990 6.049 -9.183 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.684 5.854 -9.643 1.00 0.00 H new ATOM 756 N LEU A 46 -3.252 6.118 -0.543 1.00 0.00 N ATOM 757 CA LEU A 46 -3.540 4.802 0.006 1.00 0.00 C ATOM 758 C LEU A 46 -4.789 4.241 -0.659 1.00 0.00 C ATOM 759 O LEU A 46 -5.857 4.859 -0.615 1.00 0.00 O ATOM 760 CB LEU A 46 -3.710 4.900 1.537 1.00 0.00 C ATOM 761 CG LEU A 46 -3.860 3.575 2.311 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.297 3.075 2.283 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.927 2.514 1.755 1.00 0.00 C ATOM 0 H LEU A 46 -3.503 6.893 0.071 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.711 4.124 -0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.848 5.432 1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.588 5.513 1.742 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.588 3.771 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.368 2.139 2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.950 3.818 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.604 2.909 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.052 1.589 2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.163 2.335 0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.895 2.855 1.842 1.00 0.00 H new ATOM 775 N LYS A 47 -4.644 3.083 -1.291 1.00 0.00 N ATOM 776 CA LYS A 47 -5.761 2.435 -1.957 1.00 0.00 C ATOM 777 C LYS A 47 -6.806 2.011 -0.932 1.00 0.00 C ATOM 778 O LYS A 47 -6.611 1.059 -0.178 1.00 0.00 O ATOM 779 CB LYS A 47 -5.274 1.238 -2.777 1.00 0.00 C ATOM 780 CG LYS A 47 -4.311 1.626 -3.888 1.00 0.00 C ATOM 781 CD LYS A 47 -3.893 0.427 -4.719 1.00 0.00 C ATOM 782 CE LYS A 47 -2.972 0.842 -5.854 1.00 0.00 C ATOM 783 NZ LYS A 47 -2.612 -0.301 -6.729 1.00 0.00 N ATOM 0 H LYS A 47 -3.762 2.575 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.224 3.144 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.785 0.526 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.134 0.729 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.781 2.369 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.427 2.094 -3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.388 -0.301 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.777 -0.064 -5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.458 1.615 -6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.064 1.281 -5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.983 0.028 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.125 -1.028 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.475 -0.705 -7.145 1.00 0.00 H new