USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 158 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: B 26 CYS SG : rot -149:sc= 0.0673 USER MOD Set 1.2: B 29 CYS SG : rot 180:sc= 0.0828 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -0.882 X(o=-0.33,f=-0.51) USER MOD Set 1.4: B 39 CYS SG : rot 88:sc= 0.404 USER MOD Single : B 25 GLN : amide:sc= -0.0257 K(o=-0.026,f=-0.57) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 172:sc= 0.679 (180deg=0.533) USER MOD Single : B 32 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00889) USER MOD Single : B 37 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0411) USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0657) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.413 2.210 0.593 1.00 0.00 N ATOM 312 CA ARG B 23 8.979 3.206 1.558 1.00 0.00 C ATOM 313 C ARG B 23 7.848 4.039 0.944 1.00 0.00 C ATOM 314 O ARG B 23 6.781 4.163 1.531 1.00 0.00 O ATOM 315 CB ARG B 23 10.193 4.065 1.950 1.00 0.00 C ATOM 316 CG ARG B 23 10.048 4.783 3.297 1.00 0.00 C ATOM 317 CD ARG B 23 10.004 3.798 4.475 1.00 0.00 C ATOM 318 NE ARG B 23 10.585 4.395 5.686 1.00 0.00 N ATOM 319 CZ ARG B 23 10.683 3.793 6.882 1.00 0.00 C ATOM 320 NH1 ARG B 23 10.285 2.525 7.052 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.170 4.487 7.918 1.00 0.00 N ATOM 0 HA ARG B 23 8.588 2.741 2.463 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.078 3.429 1.984 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.364 4.809 1.172 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.882 5.472 3.432 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.137 5.382 3.292 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.972 3.505 4.669 1.00 0.00 H new ATOM 0 HD3 ARG B 23 10.550 2.891 4.215 1.00 0.00 H new ATOM 0 HE ARG B 23 10.944 5.347 5.611 1.00 0.00 H new ATOM 0 HH11 ARG B 23 9.900 2.001 6.266 1.00 0.00 H new ATOM 0 HH12 ARG B 23 10.367 2.083 7.968 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.459 5.457 7.791 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.252 4.046 8.834 1.00 0.00 H new ATOM 335 N ASP B 24 8.099 4.571 -0.256 1.00 0.00 N ATOM 336 CA ASP B 24 7.236 5.449 -1.034 1.00 0.00 C ATOM 337 C ASP B 24 5.899 4.833 -1.473 1.00 0.00 C ATOM 338 O ASP B 24 4.843 5.404 -1.207 1.00 0.00 O ATOM 339 CB ASP B 24 8.022 5.890 -2.277 1.00 0.00 C ATOM 340 CG ASP B 24 7.230 6.887 -3.118 1.00 0.00 C ATOM 341 OD1 ASP B 24 7.275 8.087 -2.770 1.00 0.00 O ATOM 342 OD2 ASP B 24 6.590 6.431 -4.090 1.00 0.00 O ATOM 0 H ASP B 24 8.977 4.382 -0.740 1.00 0.00 H new ATOM 0 HA ASP B 24 6.964 6.280 -0.383 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.966 6.341 -1.970 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.267 5.017 -2.882 1.00 0.00 H new ATOM 347 N GLN B 25 5.955 3.708 -2.199 1.00 0.00 N ATOM 348 CA GLN B 25 4.809 3.131 -2.912 1.00 0.00 C ATOM 349 C GLN B 25 4.001 2.105 -2.101 1.00 0.00 C ATOM 350 O GLN B 25 4.448 1.640 -1.053 1.00 0.00 O ATOM 351 CB GLN B 25 5.295 2.574 -4.260 1.00 0.00 C ATOM 352 CG GLN B 25 6.318 1.441 -4.100 1.00 0.00 C ATOM 353 CD GLN B 25 6.832 0.907 -5.437 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.865 1.623 -6.435 1.00 0.00 O ATOM 355 NE2 GLN B 25 7.237 -0.363 -5.459 1.00 0.00 N ATOM 0 H GLN B 25 6.812 3.165 -2.309 1.00 0.00 H new ATOM 0 HA GLN B 25 4.090 3.932 -3.084 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.439 2.207 -4.827 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.741 3.381 -4.842 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.161 1.801 -3.510 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.863 0.624 -3.540 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.195 -0.927 -4.610 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.589 -0.771 -6.325 1.00 0.00 H new ATOM 364 N CYS B 26 2.790 1.776 -2.592 1.00 0.00 N ATOM 365 CA CYS B 26 1.838 0.897 -1.915 1.00 0.00 C ATOM 366 C CYS B 26 2.381 -0.519 -1.738 1.00 0.00 C ATOM 367 O CYS B 26 2.921 -1.119 -2.667 1.00 0.00 O ATOM 368 CB CYS B 26 0.476 0.842 -2.631 1.00 0.00 C ATOM 369 SG CYS B 26 -0.673 -0.343 -1.854 1.00 0.00 S ATOM 0 H CYS B 26 2.447 2.124 -3.487 1.00 0.00 H new ATOM 0 HA CYS B 26 1.690 1.336 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS B 26 0.027 1.835 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.628 0.565 -3.674 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.457 -0.845 -2.761 1.00 0.00 H new ATOM 374 N ALA B 27 2.173 -1.057 -0.534 1.00 0.00 N ATOM 375 CA ALA B 27 2.560 -2.393 -0.124 1.00 0.00 C ATOM 376 C ALA B 27 1.536 -3.452 -0.539 1.00 0.00 C ATOM 377 O ALA B 27 1.155 -4.308 0.256 1.00 0.00 O ATOM 378 CB ALA B 27 2.770 -2.370 1.387 1.00 0.00 C ATOM 0 H ALA B 27 1.707 -0.541 0.212 1.00 0.00 H new ATOM 0 HA ALA B 27 3.484 -2.676 -0.629 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.063 -3.363 1.729 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.555 -1.655 1.634 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.843 -2.076 1.879 1.00 0.00 H new ATOM 384 N TYR B 28 1.079 -3.396 -1.790 1.00 0.00 N ATOM 385 CA TYR B 28 -0.014 -4.229 -2.272 1.00 0.00 C ATOM 386 C TYR B 28 -0.087 -4.109 -3.790 1.00 0.00 C ATOM 387 O TYR B 28 -0.101 -5.101 -4.516 1.00 0.00 O ATOM 388 CB TYR B 28 -1.333 -3.762 -1.627 1.00 0.00 C ATOM 389 CG TYR B 28 -2.396 -4.832 -1.508 1.00 0.00 C ATOM 390 CD1 TYR B 28 -3.154 -5.202 -2.634 1.00 0.00 C ATOM 391 CD2 TYR B 28 -2.634 -5.454 -0.268 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.133 -6.204 -2.526 1.00 0.00 C ATOM 393 CE2 TYR B 28 -3.605 -6.465 -0.164 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.354 -6.841 -1.293 1.00 0.00 C ATOM 395 OH TYR B 28 -5.290 -7.829 -1.199 1.00 0.00 O ATOM 0 H TYR B 28 1.460 -2.768 -2.497 1.00 0.00 H new ATOM 0 HA TYR B 28 0.154 -5.272 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.117 -3.373 -0.632 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.734 -2.935 -2.213 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.983 -4.715 -3.583 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -2.071 -5.155 0.603 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.716 -6.485 -3.391 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -3.776 -6.953 0.784 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.318 -8.166 -0.279 1.00 0.00 H new ATOM 405 N CYS B 29 -0.128 -2.856 -4.244 1.00 0.00 N ATOM 406 CA CYS B 29 -0.398 -2.444 -5.610 1.00 0.00 C ATOM 407 C CYS B 29 0.837 -1.814 -6.229 1.00 0.00 C ATOM 408 O CYS B 29 0.991 -1.886 -7.447 1.00 0.00 O ATOM 409 CB CYS B 29 -1.537 -1.422 -5.625 1.00 0.00 C ATOM 410 SG CYS B 29 -2.942 -1.861 -4.616 1.00 0.00 S ATOM 0 H CYS B 29 0.037 -2.060 -3.628 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.679 -3.325 -6.187 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.150 -0.461 -5.287 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -1.873 -1.287 -6.653 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.844 -0.929 -4.699 1.00 0.00 H new ATOM 415 N LYS B 30 1.688 -1.195 -5.391 1.00 0.00 N ATOM 416 CA LYS B 30 2.808 -0.353 -5.785 1.00 0.00 C ATOM 417 C LYS B 30 2.385 0.541 -6.957 1.00 0.00 C ATOM 418 O LYS B 30 2.971 0.519 -8.038 1.00 0.00 O ATOM 419 CB LYS B 30 4.102 -1.170 -5.976 1.00 0.00 C ATOM 420 CG LYS B 30 3.970 -2.586 -6.555 1.00 0.00 C ATOM 421 CD LYS B 30 3.580 -3.651 -5.510 1.00 0.00 C ATOM 422 CE LYS B 30 3.164 -4.966 -6.177 1.00 0.00 C ATOM 423 NZ LYS B 30 1.811 -4.882 -6.759 1.00 0.00 N ATOM 0 H LYS B 30 1.601 -1.278 -4.378 1.00 0.00 H new ATOM 0 HA LYS B 30 3.077 0.332 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.765 -0.601 -6.628 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.596 -1.248 -5.008 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.221 -2.576 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.917 -2.871 -7.014 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.422 -3.831 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.760 -3.277 -4.897 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.880 -5.220 -6.958 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.194 -5.771 -5.443 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.619 -5.739 -7.316 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.109 -4.800 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.750 -4.047 -7.376 1.00 0.00 H new ATOM 437 N GLU B 31 1.304 1.292 -6.705 1.00 0.00 N ATOM 438 CA GLU B 31 0.550 2.070 -7.675 1.00 0.00 C ATOM 439 C GLU B 31 1.031 3.524 -7.707 1.00 0.00 C ATOM 440 O GLU B 31 1.786 3.961 -6.839 1.00 0.00 O ATOM 441 CB GLU B 31 -0.942 1.918 -7.330 1.00 0.00 C ATOM 442 CG GLU B 31 -1.924 2.515 -8.355 1.00 0.00 C ATOM 443 CD GLU B 31 -2.395 3.936 -8.044 1.00 0.00 C ATOM 444 OE1 GLU B 31 -1.928 4.514 -7.038 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.237 4.422 -8.829 1.00 0.00 O ATOM 0 H GLU B 31 0.918 1.372 -5.764 1.00 0.00 H new ATOM 0 HA GLU B 31 0.710 1.703 -8.689 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.164 0.857 -7.215 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.123 2.388 -6.363 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.449 2.512 -9.336 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.797 1.865 -8.422 1.00 0.00 H new ATOM 452 N LYS B 32 0.587 4.241 -8.746 1.00 0.00 N ATOM 453 CA LYS B 32 0.866 5.627 -9.087 1.00 0.00 C ATOM 454 C LYS B 32 1.029 6.542 -7.873 1.00 0.00 C ATOM 455 O LYS B 32 2.048 7.223 -7.762 1.00 0.00 O ATOM 456 CB LYS B 32 -0.281 6.148 -9.961 1.00 0.00 C ATOM 457 CG LYS B 32 -0.374 5.451 -11.325 1.00 0.00 C ATOM 458 CD LYS B 32 -1.798 5.595 -11.875 1.00 0.00 C ATOM 459 CE LYS B 32 -1.886 5.235 -13.363 1.00 0.00 C ATOM 460 NZ LYS B 32 -1.526 3.829 -13.615 1.00 0.00 N ATOM 0 H LYS B 32 -0.037 3.816 -9.432 1.00 0.00 H new ATOM 0 HA LYS B 32 1.821 5.644 -9.612 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.223 6.015 -9.429 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -0.151 7.219 -10.117 1.00 0.00 H new ATOM 0 HG2 LYS B 32 0.342 5.890 -12.020 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -0.116 4.397 -11.225 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -2.471 4.952 -11.308 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -2.139 6.620 -11.731 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -2.899 5.419 -13.721 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -1.223 5.886 -13.933 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -1.648 3.615 -14.625 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -0.534 3.671 -13.345 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.141 3.207 -13.053 1.00 0.00 H new ATOM 474 N GLY B 33 0.017 6.604 -6.996 1.00 0.00 N ATOM 475 CA GLY B 33 -0.002 7.603 -5.941 1.00 0.00 C ATOM 476 C GLY B 33 -0.979 7.309 -4.810 1.00 0.00 C ATOM 477 O GLY B 33 -1.819 8.146 -4.483 1.00 0.00 O ATOM 0 H GLY B 33 -0.787 5.977 -7.003 1.00 0.00 H new ATOM 0 HA2 GLY B 33 1.001 7.692 -5.524 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.252 8.570 -6.378 1.00 0.00 H new ATOM 481 N HIS B 34 -0.837 6.135 -4.193 1.00 0.00 N ATOM 482 CA HIS B 34 -1.503 5.796 -2.941 1.00 0.00 C ATOM 483 C HIS B 34 -0.593 4.846 -2.156 1.00 0.00 C ATOM 484 O HIS B 34 0.411 4.375 -2.692 1.00 0.00 O ATOM 485 CB HIS B 34 -2.941 5.286 -3.146 1.00 0.00 C ATOM 486 CG HIS B 34 -3.091 3.835 -3.528 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.657 3.379 -4.697 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.787 2.689 -2.850 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.624 2.035 -4.634 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.093 1.508 -3.518 1.00 0.00 N ATOM 0 H HIS B 34 -0.248 5.385 -4.556 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.649 6.695 -2.342 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.498 5.456 -2.225 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.412 5.893 -3.919 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.028 3.947 -5.459 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.341 2.699 -1.866 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.002 1.416 -5.434 1.00 0.00 H new ATOM 498 N TRP B 35 -0.924 4.594 -0.884 1.00 0.00 N ATOM 499 CA TRP B 35 -0.108 3.797 0.027 1.00 0.00 C ATOM 500 C TRP B 35 -0.938 2.704 0.683 1.00 0.00 C ATOM 501 O TRP B 35 -2.161 2.787 0.650 1.00 0.00 O ATOM 502 CB TRP B 35 0.469 4.720 1.098 1.00 0.00 C ATOM 503 CG TRP B 35 1.866 4.444 1.528 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.885 4.058 0.730 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.430 4.585 2.856 1.00 0.00 C ATOM 506 NE1 TRP B 35 4.042 3.968 1.466 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.823 4.304 2.783 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.909 4.971 4.106 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.660 4.394 3.900 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.744 5.097 5.226 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.115 4.809 5.122 1.00 0.00 C ATOM 0 H TRP B 35 -1.781 4.946 -0.456 1.00 0.00 H new ATOM 0 HA TRP B 35 0.695 3.320 -0.535 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.422 5.744 0.728 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.175 4.669 1.976 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.803 3.851 -0.327 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.946 3.688 1.086 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.853 5.173 4.204 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.709 4.148 3.822 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.331 5.417 6.172 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.752 4.908 5.988 1.00 0.00 H new ATOM 522 N ALA B 36 -0.297 1.719 1.330 1.00 0.00 N ATOM 523 CA ALA B 36 -1.024 0.647 2.010 1.00 0.00 C ATOM 524 C ALA B 36 -1.947 1.162 3.125 1.00 0.00 C ATOM 525 O ALA B 36 -2.844 0.435 3.546 1.00 0.00 O ATOM 526 CB ALA B 36 -0.073 -0.452 2.494 1.00 0.00 C ATOM 0 H ALA B 36 0.718 1.646 1.394 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.687 0.198 1.270 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.645 -1.233 2.995 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.454 -0.879 1.641 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.649 -0.027 3.191 1.00 0.00 H new ATOM 532 N LYS B 37 -1.774 2.414 3.577 1.00 0.00 N ATOM 533 CA LYS B 37 -2.721 3.081 4.462 1.00 0.00 C ATOM 534 C LYS B 37 -4.063 3.287 3.747 1.00 0.00 C ATOM 535 O LYS B 37 -5.102 2.823 4.211 1.00 0.00 O ATOM 536 CB LYS B 37 -2.154 4.437 4.911 1.00 0.00 C ATOM 537 CG LYS B 37 -1.101 4.322 6.020 1.00 0.00 C ATOM 538 CD LYS B 37 -1.735 4.021 7.387 1.00 0.00 C ATOM 539 CE LYS B 37 -0.678 3.918 8.490 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.013 5.204 8.762 1.00 0.00 N ATOM 0 H LYS B 37 -0.967 2.988 3.333 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.883 2.454 5.339 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.711 4.940 4.051 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.972 5.066 5.261 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -0.393 3.533 5.767 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.535 5.251 6.080 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -2.448 4.806 7.638 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -2.295 3.088 7.331 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.147 3.556 9.405 1.00 0.00 H new ATOM 0 HE3 LYS B 37 0.071 3.180 8.202 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 0.618 5.102 9.582 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 0.543 5.490 7.931 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.730 5.930 8.965 1.00 0.00 H new ATOM 554 N ASP B 38 -4.017 4.016 2.628 1.00 0.00 N ATOM 555 CA ASP B 38 -5.169 4.486 1.862 1.00 0.00 C ATOM 556 C ASP B 38 -5.768 3.400 0.959 1.00 0.00 C ATOM 557 O ASP B 38 -6.954 3.450 0.637 1.00 0.00 O ATOM 558 CB ASP B 38 -4.706 5.663 0.990 1.00 0.00 C ATOM 559 CG ASP B 38 -5.866 6.311 0.240 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.647 7.025 0.906 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.947 6.081 -0.987 1.00 0.00 O ATOM 0 H ASP B 38 -3.131 4.307 2.214 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.948 4.779 2.566 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.218 6.409 1.618 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.962 5.313 0.274 1.00 0.00 H new ATOM 566 N CYS B 39 -4.923 2.455 0.535 1.00 0.00 N ATOM 567 CA CYS B 39 -5.138 1.446 -0.486 1.00 0.00 C ATOM 568 C CYS B 39 -6.567 0.893 -0.571 1.00 0.00 C ATOM 569 O CYS B 39 -7.095 0.420 0.434 1.00 0.00 O ATOM 570 CB CYS B 39 -4.133 0.324 -0.249 1.00 0.00 C ATOM 571 SG CYS B 39 -4.284 -1.054 -1.397 1.00 0.00 S ATOM 0 H CYS B 39 -3.990 2.377 0.939 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.989 1.928 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.125 0.733 -0.320 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.255 -0.049 0.768 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.560 -0.822 -2.452 1.00 0.00 H new ATOM 576 N PRO B 40 -7.191 0.918 -1.764 1.00 0.00 N ATOM 577 CA PRO B 40 -8.541 0.435 -1.983 1.00 0.00 C ATOM 578 C PRO B 40 -8.567 -1.092 -2.080 1.00 0.00 C ATOM 579 O PRO B 40 -9.552 -1.716 -1.689 1.00 0.00 O ATOM 580 CB PRO B 40 -8.975 1.095 -3.293 1.00 0.00 C ATOM 581 CG PRO B 40 -7.687 1.157 -4.102 1.00 0.00 C ATOM 582 CD PRO B 40 -6.625 1.370 -3.027 1.00 0.00 C ATOM 0 HA PRO B 40 -9.214 0.684 -1.162 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.741 0.511 -3.802 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.391 2.088 -3.124 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.517 0.238 -4.663 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.701 1.973 -4.824 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.720 0.811 -3.265 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.344 2.421 -2.968 1.00 0.00 H new ATOM 590 N LYS B 41 -7.486 -1.691 -2.598 1.00 0.00 N ATOM 591 CA LYS B 41 -7.357 -3.134 -2.751 1.00 0.00 C ATOM 592 C LYS B 41 -7.112 -3.838 -1.413 1.00 0.00 C ATOM 593 O LYS B 41 -7.244 -5.058 -1.331 1.00 0.00 O ATOM 594 CB LYS B 41 -6.241 -3.459 -3.749 1.00 0.00 C ATOM 595 CG LYS B 41 -6.422 -2.702 -5.066 1.00 0.00 C ATOM 596 CD LYS B 41 -5.643 -3.433 -6.159 1.00 0.00 C ATOM 597 CE LYS B 41 -5.501 -2.561 -7.409 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.668 -3.225 -8.425 1.00 0.00 N ATOM 0 H LYS B 41 -6.670 -1.174 -2.925 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.304 -3.511 -3.138 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.276 -3.203 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.228 -4.531 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.479 -2.645 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.063 -1.678 -4.966 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -4.655 -3.704 -5.787 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.153 -4.361 -6.415 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.487 -2.350 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -5.057 -1.603 -7.139 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.588 -2.613 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -3.721 -3.404 -8.035 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.106 -4.128 -8.697 1.00 0.00 H new ATOM 612 N LYS B 42 -6.762 -3.076 -0.369 1.00 0.00 N ATOM 613 CA LYS B 42 -6.526 -3.590 0.970 1.00 0.00 C ATOM 614 C LYS B 42 -7.798 -4.272 1.494 1.00 0.00 C ATOM 615 O LYS B 42 -8.863 -3.654 1.462 1.00 0.00 O ATOM 616 CB LYS B 42 -6.120 -2.427 1.882 1.00 0.00 C ATOM 617 CG LYS B 42 -5.538 -2.904 3.213 1.00 0.00 C ATOM 618 CD LYS B 42 -5.350 -1.711 4.158 1.00 0.00 C ATOM 619 CE LYS B 42 -4.201 -1.946 5.140 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.355 -3.202 5.895 1.00 0.00 N ATOM 0 H LYS B 42 -6.635 -2.067 -0.441 1.00 0.00 H new ATOM 0 HA LYS B 42 -5.724 -4.328 0.953 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.385 -1.806 1.369 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.990 -1.799 2.074 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.203 -3.638 3.668 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.582 -3.400 3.045 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -5.153 -0.812 3.575 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -6.272 -1.536 4.712 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.258 -1.967 4.593 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.146 -1.110 5.838 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.663 -3.228 6.671 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.317 -3.256 6.287 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.194 -4.010 5.261 1.00 0.00 H new