USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 151:sc= 0.404 USER MOD Set 1.2: B 29 CYS SG : rot -58:sc= 0.885 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -0.956 X(o=2.3,f=2.1) USER MOD Set 1.4: B 39 CYS SG : rot 63:sc= 0.032 USER MOD Set 1.5: B 41 LYS NZ :NH3+ -125:sc= 1.94 (180deg=-0.0622) USER MOD Set 2.1: B 25 GLN : amide:sc= -0.294 X(o=0.7,f=0.97) USER MOD Set 2.2: B 32 LYS NZ :NH3+ -144:sc= 0.994 (180deg=0.309) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -176:sc= 0.628 (180deg=0.536) USER MOD Single : B 37 LYS NZ :NH3+ -169:sc= -0.0035 (180deg=-0.116) USER MOD Single : B 42 LYS NZ :NH3+ -144:sc= 0.755 (180deg=0.161) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.294 2.413 0.129 1.00 0.00 N ATOM 312 CA ARG B 23 8.844 3.429 1.064 1.00 0.00 C ATOM 313 C ARG B 23 7.583 4.135 0.549 1.00 0.00 C ATOM 314 O ARG B 23 6.504 3.949 1.101 1.00 0.00 O ATOM 315 CB ARG B 23 10.025 4.375 1.335 1.00 0.00 C ATOM 316 CG ARG B 23 9.718 5.548 2.272 1.00 0.00 C ATOM 317 CD ARG B 23 8.906 5.159 3.512 1.00 0.00 C ATOM 318 NE ARG B 23 9.491 4.027 4.244 1.00 0.00 N ATOM 319 CZ ARG B 23 8.875 3.382 5.249 1.00 0.00 C ATOM 320 NH1 ARG B 23 7.637 3.723 5.623 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.503 2.394 5.899 1.00 0.00 N ATOM 0 HA ARG B 23 8.541 2.985 2.012 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.844 3.795 1.761 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.377 4.773 0.383 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.657 5.999 2.592 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.171 6.310 1.717 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.835 6.019 4.178 1.00 0.00 H new ATOM 0 HD3 ARG B 23 7.890 4.904 3.210 1.00 0.00 H new ATOM 0 HE ARG B 23 10.422 3.711 3.972 1.00 0.00 H new ATOM 0 HH11 ARG B 23 7.150 4.480 5.144 1.00 0.00 H new ATOM 0 HH12 ARG B 23 7.180 3.226 6.387 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.451 2.130 5.632 1.00 0.00 H new ATOM 0 HH22 ARG B 23 9.033 1.906 6.662 1.00 0.00 H new ATOM 335 N ASP B 24 7.740 4.927 -0.513 1.00 0.00 N ATOM 336 CA ASP B 24 6.741 5.731 -1.203 1.00 0.00 C ATOM 337 C ASP B 24 5.443 4.991 -1.540 1.00 0.00 C ATOM 338 O ASP B 24 4.354 5.541 -1.390 1.00 0.00 O ATOM 339 CB ASP B 24 7.368 6.217 -2.516 1.00 0.00 C ATOM 340 CG ASP B 24 8.637 7.035 -2.298 1.00 0.00 C ATOM 341 OD1 ASP B 24 9.673 6.400 -1.996 1.00 0.00 O ATOM 342 OD2 ASP B 24 8.563 8.271 -2.461 1.00 0.00 O ATOM 0 H ASP B 24 8.657 5.028 -0.949 1.00 0.00 H new ATOM 0 HA ASP B 24 6.463 6.539 -0.526 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.599 5.356 -3.143 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.641 6.821 -3.059 1.00 0.00 H new ATOM 347 N GLN B 25 5.569 3.765 -2.058 1.00 0.00 N ATOM 348 CA GLN B 25 4.465 3.023 -2.662 1.00 0.00 C ATOM 349 C GLN B 25 3.759 2.039 -1.724 1.00 0.00 C ATOM 350 O GLN B 25 4.240 1.731 -0.632 1.00 0.00 O ATOM 351 CB GLN B 25 4.965 2.326 -3.934 1.00 0.00 C ATOM 352 CG GLN B 25 6.103 1.342 -3.643 1.00 0.00 C ATOM 353 CD GLN B 25 6.440 0.513 -4.874 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.371 0.825 -5.612 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.665 -0.545 -5.107 1.00 0.00 N ATOM 0 H GLN B 25 6.453 3.256 -2.068 1.00 0.00 H new ATOM 0 HA GLN B 25 3.694 3.754 -2.906 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.138 1.794 -4.404 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.308 3.076 -4.647 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.987 1.890 -3.317 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.817 0.682 -2.824 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.902 -0.769 -4.468 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.835 -1.131 -5.924 1.00 0.00 H new ATOM 364 N CYS B 26 2.606 1.549 -2.201 1.00 0.00 N ATOM 365 CA CYS B 26 1.750 0.561 -1.561 1.00 0.00 C ATOM 366 C CYS B 26 2.488 -0.758 -1.341 1.00 0.00 C ATOM 367 O CYS B 26 3.443 -1.082 -2.047 1.00 0.00 O ATOM 368 CB CYS B 26 0.477 0.368 -2.402 1.00 0.00 C ATOM 369 SG CYS B 26 -0.729 -0.814 -1.746 1.00 0.00 S ATOM 0 H CYS B 26 2.231 1.855 -3.099 1.00 0.00 H new ATOM 0 HA CYS B 26 1.465 0.925 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.013 1.335 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.770 0.043 -3.401 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.925 -0.465 -2.117 1.00 0.00 H new ATOM 374 N ALA B 27 2.039 -1.499 -0.324 1.00 0.00 N ATOM 375 CA ALA B 27 2.681 -2.707 0.171 1.00 0.00 C ATOM 376 C ALA B 27 1.910 -3.985 -0.156 1.00 0.00 C ATOM 377 O ALA B 27 2.244 -5.047 0.365 1.00 0.00 O ATOM 378 CB ALA B 27 2.799 -2.575 1.686 1.00 0.00 C ATOM 0 H ALA B 27 1.191 -1.262 0.190 1.00 0.00 H new ATOM 0 HA ALA B 27 3.650 -2.797 -0.319 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.277 -3.466 2.093 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.399 -1.698 1.929 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.805 -2.467 2.120 1.00 0.00 H new ATOM 384 N TYR B 28 0.866 -3.888 -0.983 1.00 0.00 N ATOM 385 CA TYR B 28 -0.093 -4.950 -1.218 1.00 0.00 C ATOM 386 C TYR B 28 -0.207 -5.168 -2.714 1.00 0.00 C ATOM 387 O TYR B 28 -0.022 -6.276 -3.214 1.00 0.00 O ATOM 388 CB TYR B 28 -1.430 -4.499 -0.622 1.00 0.00 C ATOM 389 CG TYR B 28 -2.523 -5.550 -0.619 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.459 -6.631 0.279 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.612 -5.444 -1.504 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.508 -7.564 0.337 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.650 -6.390 -1.463 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.608 -7.440 -0.530 1.00 0.00 C ATOM 395 OH TYR B 28 -5.638 -8.332 -0.465 1.00 0.00 O ATOM 0 H TYR B 28 0.666 -3.043 -1.518 1.00 0.00 H new ATOM 0 HA TYR B 28 0.212 -5.889 -0.755 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.260 -4.171 0.404 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.784 -3.632 -1.179 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.601 -6.744 0.926 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.650 -4.633 -2.217 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.469 -8.376 1.048 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.480 -6.310 -2.149 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.315 -8.099 -1.134 1.00 0.00 H new ATOM 405 N CYS B 29 -0.495 -4.068 -3.406 1.00 0.00 N ATOM 406 CA CYS B 29 -0.770 -3.998 -4.818 1.00 0.00 C ATOM 407 C CYS B 29 0.300 -3.195 -5.558 1.00 0.00 C ATOM 408 O CYS B 29 0.379 -3.272 -6.782 1.00 0.00 O ATOM 409 CB CYS B 29 -2.160 -3.407 -4.990 1.00 0.00 C ATOM 410 SG CYS B 29 -2.298 -1.611 -5.076 1.00 0.00 S ATOM 0 H CYS B 29 -0.543 -3.153 -2.958 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.743 -4.994 -5.259 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.591 -3.821 -5.902 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.777 -3.752 -4.160 1.00 0.00 H new ATOM 0 HG CYS B 29 -1.804 -1.086 -3.994 1.00 0.00 H new ATOM 415 N LYS B 30 1.141 -2.460 -4.812 1.00 0.00 N ATOM 416 CA LYS B 30 2.351 -1.815 -5.308 1.00 0.00 C ATOM 417 C LYS B 30 2.086 -0.513 -6.078 1.00 0.00 C ATOM 418 O LYS B 30 2.993 0.008 -6.727 1.00 0.00 O ATOM 419 CB LYS B 30 3.220 -2.803 -6.112 1.00 0.00 C ATOM 420 CG LYS B 30 3.302 -4.229 -5.542 1.00 0.00 C ATOM 421 CD LYS B 30 3.621 -4.295 -4.042 1.00 0.00 C ATOM 422 CE LYS B 30 3.880 -5.736 -3.580 1.00 0.00 C ATOM 423 NZ LYS B 30 2.780 -6.658 -3.921 1.00 0.00 N ATOM 0 H LYS B 30 0.986 -2.298 -3.817 1.00 0.00 H new ATOM 0 HA LYS B 30 2.917 -1.512 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.830 -2.859 -7.128 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.230 -2.399 -6.180 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.353 -4.734 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.066 -4.782 -6.088 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.496 -3.681 -3.829 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.791 -3.874 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS B 30 4.803 -6.097 -4.034 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.032 -5.744 -2.501 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.980 -7.599 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.889 -6.298 -3.523 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.694 -6.728 -4.955 1.00 0.00 H new ATOM 437 N GLU B 31 0.866 0.028 -5.982 1.00 0.00 N ATOM 438 CA GLU B 31 0.473 1.301 -6.567 1.00 0.00 C ATOM 439 C GLU B 31 1.079 2.470 -5.782 1.00 0.00 C ATOM 440 O GLU B 31 1.208 2.415 -4.563 1.00 0.00 O ATOM 441 CB GLU B 31 -1.051 1.378 -6.591 1.00 0.00 C ATOM 442 CG GLU B 31 -1.507 2.378 -7.649 1.00 0.00 C ATOM 443 CD GLU B 31 -2.996 2.668 -7.509 1.00 0.00 C ATOM 444 OE1 GLU B 31 -3.785 1.756 -7.844 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.318 3.779 -7.036 1.00 0.00 O ATOM 0 H GLU B 31 0.106 -0.428 -5.478 1.00 0.00 H new ATOM 0 HA GLU B 31 0.851 1.371 -7.587 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.470 0.394 -6.804 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.424 1.677 -5.611 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -0.940 3.304 -7.550 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.300 1.983 -8.643 1.00 0.00 H new ATOM 452 N LYS B 32 1.464 3.528 -6.499 1.00 0.00 N ATOM 453 CA LYS B 32 2.165 4.688 -5.965 1.00 0.00 C ATOM 454 C LYS B 32 1.171 5.703 -5.409 1.00 0.00 C ATOM 455 O LYS B 32 1.431 6.333 -4.386 1.00 0.00 O ATOM 456 CB LYS B 32 2.979 5.329 -7.093 1.00 0.00 C ATOM 457 CG LYS B 32 4.289 4.586 -7.386 1.00 0.00 C ATOM 458 CD LYS B 32 4.107 3.096 -7.705 1.00 0.00 C ATOM 459 CE LYS B 32 5.442 2.435 -8.050 1.00 0.00 C ATOM 460 NZ LYS B 32 5.276 0.980 -8.201 1.00 0.00 N ATOM 0 H LYS B 32 1.288 3.599 -7.501 1.00 0.00 H new ATOM 0 HA LYS B 32 2.824 4.373 -5.156 1.00 0.00 H new ATOM 0 HB2 LYS B 32 2.374 5.357 -7.999 1.00 0.00 H new ATOM 0 HB3 LYS B 32 3.205 6.362 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS B 32 4.787 5.068 -8.227 1.00 0.00 H new ATOM 0 HG3 LYS B 32 4.950 4.684 -6.525 1.00 0.00 H new ATOM 0 HD2 LYS B 32 3.659 2.591 -6.849 1.00 0.00 H new ATOM 0 HD3 LYS B 32 3.416 2.982 -8.540 1.00 0.00 H new ATOM 0 HE2 LYS B 32 5.836 2.859 -8.973 1.00 0.00 H new ATOM 0 HE3 LYS B 32 6.171 2.644 -7.267 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 6.120 0.495 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 4.440 0.669 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 5.151 0.747 -9.207 1.00 0.00 H new ATOM 474 N GLY B 33 0.043 5.862 -6.110 1.00 0.00 N ATOM 475 CA GLY B 33 -1.011 6.819 -5.808 1.00 0.00 C ATOM 476 C GLY B 33 -1.567 6.723 -4.385 1.00 0.00 C ATOM 477 O GLY B 33 -2.176 7.682 -3.915 1.00 0.00 O ATOM 0 H GLY B 33 -0.163 5.301 -6.937 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -0.626 7.826 -5.967 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -1.828 6.675 -6.514 1.00 0.00 H new ATOM 481 N HIS B 34 -1.371 5.589 -3.698 1.00 0.00 N ATOM 482 CA HIS B 34 -1.830 5.396 -2.329 1.00 0.00 C ATOM 483 C HIS B 34 -0.833 4.496 -1.587 1.00 0.00 C ATOM 484 O HIS B 34 0.275 4.263 -2.070 1.00 0.00 O ATOM 485 CB HIS B 34 -3.268 4.855 -2.360 1.00 0.00 C ATOM 486 CG HIS B 34 -3.356 3.473 -2.943 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.939 3.163 -4.149 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.899 2.275 -2.482 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.787 1.836 -4.299 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.148 1.196 -3.306 1.00 0.00 N ATOM 0 H HIS B 34 -0.886 4.779 -4.085 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.864 6.334 -1.775 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.669 4.843 -1.347 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.894 5.531 -2.943 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.393 3.807 -4.796 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.380 2.177 -1.540 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.158 1.314 -5.169 1.00 0.00 H new ATOM 498 N TRP B 35 -1.227 3.999 -0.408 1.00 0.00 N ATOM 499 CA TRP B 35 -0.387 3.208 0.478 1.00 0.00 C ATOM 500 C TRP B 35 -1.125 1.973 1.002 1.00 0.00 C ATOM 501 O TRP B 35 -2.309 1.800 0.743 1.00 0.00 O ATOM 502 CB TRP B 35 0.078 4.126 1.609 1.00 0.00 C ATOM 503 CG TRP B 35 1.545 4.261 1.823 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.530 4.065 0.920 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.204 4.643 3.055 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.752 4.212 1.535 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.609 4.568 2.858 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.746 5.053 4.320 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.519 4.849 3.884 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.645 5.346 5.353 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.031 5.256 5.134 1.00 0.00 C ATOM 0 H TRP B 35 -2.167 4.144 -0.040 1.00 0.00 H new ATOM 0 HA TRP B 35 0.477 2.822 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.328 5.120 1.424 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.366 3.768 2.538 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.381 3.829 -0.123 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.650 4.075 1.070 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.685 5.143 4.497 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.581 4.754 3.715 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.272 5.642 6.322 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.720 5.500 5.929 1.00 0.00 H new ATOM 522 N ALA B 36 -0.435 1.118 1.765 1.00 0.00 N ATOM 523 CA ALA B 36 -1.033 -0.048 2.412 1.00 0.00 C ATOM 524 C ALA B 36 -2.059 0.464 3.412 1.00 0.00 C ATOM 525 O ALA B 36 -3.151 -0.082 3.554 1.00 0.00 O ATOM 526 CB ALA B 36 0.055 -0.874 3.102 1.00 0.00 C ATOM 0 H ALA B 36 0.563 1.220 1.950 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.520 -0.698 1.685 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.397 -1.742 3.583 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.783 -1.207 2.362 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.555 -0.262 3.853 1.00 0.00 H new ATOM 532 N LYS B 37 -1.679 1.581 4.038 1.00 0.00 N ATOM 533 CA LYS B 37 -2.480 2.440 4.869 1.00 0.00 C ATOM 534 C LYS B 37 -3.845 2.752 4.238 1.00 0.00 C ATOM 535 O LYS B 37 -4.829 2.907 4.960 1.00 0.00 O ATOM 536 CB LYS B 37 -1.656 3.717 5.067 1.00 0.00 C ATOM 537 CG LYS B 37 -2.304 4.625 6.091 1.00 0.00 C ATOM 538 CD LYS B 37 -1.443 5.861 6.375 1.00 0.00 C ATOM 539 CE LYS B 37 -2.162 6.841 7.307 1.00 0.00 C ATOM 540 NZ LYS B 37 -3.316 7.481 6.649 1.00 0.00 N ATOM 0 H LYS B 37 -0.721 1.923 3.961 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.707 1.955 5.818 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.648 3.458 5.391 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.560 4.243 4.117 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -3.284 4.939 5.732 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -2.466 4.073 7.017 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.500 5.553 6.826 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.200 6.360 5.437 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -2.500 6.312 8.198 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.461 7.608 7.637 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -3.660 8.266 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -3.027 7.847 5.720 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -4.076 6.782 6.524 1.00 0.00 H new ATOM 554 N ASP B 38 -3.889 2.869 2.903 1.00 0.00 N ATOM 555 CA ASP B 38 -5.020 3.380 2.148 1.00 0.00 C ATOM 556 C ASP B 38 -5.353 2.532 0.908 1.00 0.00 C ATOM 557 O ASP B 38 -5.908 3.061 -0.054 1.00 0.00 O ATOM 558 CB ASP B 38 -4.625 4.805 1.730 1.00 0.00 C ATOM 559 CG ASP B 38 -5.780 5.623 1.156 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.921 5.422 1.630 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.500 6.436 0.249 1.00 0.00 O ATOM 0 H ASP B 38 -3.106 2.598 2.308 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.921 3.353 2.762 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.217 5.327 2.595 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.829 4.748 0.988 1.00 0.00 H new ATOM 566 N CYS B 39 -5.028 1.232 0.885 1.00 0.00 N ATOM 567 CA CYS B 39 -5.239 0.428 -0.313 1.00 0.00 C ATOM 568 C CYS B 39 -6.716 0.023 -0.412 1.00 0.00 C ATOM 569 O CYS B 39 -7.246 -0.558 0.534 1.00 0.00 O ATOM 570 CB CYS B 39 -4.314 -0.790 -0.316 1.00 0.00 C ATOM 571 SG CYS B 39 -4.318 -1.759 -1.858 1.00 0.00 S ATOM 0 H CYS B 39 -4.624 0.726 1.673 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.991 1.021 -1.193 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.296 -0.454 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.599 -1.445 0.507 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.888 -1.019 -2.837 1.00 0.00 H new ATOM 576 N PRO B 40 -7.404 0.332 -1.525 1.00 0.00 N ATOM 577 CA PRO B 40 -8.805 -0.010 -1.727 1.00 0.00 C ATOM 578 C PRO B 40 -8.994 -1.491 -2.078 1.00 0.00 C ATOM 579 O PRO B 40 -10.075 -2.035 -1.863 1.00 0.00 O ATOM 580 CB PRO B 40 -9.267 0.892 -2.873 1.00 0.00 C ATOM 581 CG PRO B 40 -8.003 1.047 -3.719 1.00 0.00 C ATOM 582 CD PRO B 40 -6.893 1.066 -2.672 1.00 0.00 C ATOM 0 HA PRO B 40 -9.387 0.143 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.080 0.439 -3.441 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.630 1.853 -2.509 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.883 0.222 -4.421 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.020 1.965 -4.307 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.986 0.602 -3.058 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.635 2.089 -2.396 1.00 0.00 H new ATOM 590 N LYS B 41 -7.957 -2.136 -2.628 1.00 0.00 N ATOM 591 CA LYS B 41 -7.977 -3.537 -3.030 1.00 0.00 C ATOM 592 C LYS B 41 -7.913 -4.407 -1.780 1.00 0.00 C ATOM 593 O LYS B 41 -8.647 -5.385 -1.652 1.00 0.00 O ATOM 594 CB LYS B 41 -6.795 -3.802 -3.969 1.00 0.00 C ATOM 595 CG LYS B 41 -6.950 -3.004 -5.272 1.00 0.00 C ATOM 596 CD LYS B 41 -5.603 -2.445 -5.741 1.00 0.00 C ATOM 597 CE LYS B 41 -5.755 -1.620 -7.024 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.477 -1.002 -7.424 1.00 0.00 N ATOM 0 H LYS B 41 -7.062 -1.681 -2.808 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.895 -3.778 -3.566 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.863 -3.526 -3.476 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.734 -4.867 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.371 -3.645 -6.047 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -7.653 -2.185 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.172 -1.823 -4.956 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -4.908 -3.266 -5.915 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.118 -2.260 -7.828 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.504 -0.843 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.605 0.025 -7.525 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -3.757 -1.191 -6.697 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.166 -1.403 -8.332 1.00 0.00 H new ATOM 612 N LYS B 42 -7.044 -4.009 -0.847 1.00 0.00 N ATOM 613 CA LYS B 42 -6.981 -4.550 0.498 1.00 0.00 C ATOM 614 C LYS B 42 -8.352 -4.346 1.160 1.00 0.00 C ATOM 615 O LYS B 42 -8.982 -3.314 0.924 1.00 0.00 O ATOM 616 CB LYS B 42 -5.875 -3.817 1.265 1.00 0.00 C ATOM 617 CG LYS B 42 -5.633 -4.364 2.674 1.00 0.00 C ATOM 618 CD LYS B 42 -4.709 -3.457 3.502 1.00 0.00 C ATOM 619 CE LYS B 42 -3.297 -3.304 2.925 1.00 0.00 C ATOM 620 NZ LYS B 42 -2.600 -4.595 2.832 1.00 0.00 N ATOM 0 H LYS B 42 -6.350 -3.282 -1.019 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.749 -5.615 0.493 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -4.947 -3.881 0.696 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.133 -2.760 1.335 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.588 -4.472 3.188 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.194 -5.359 2.604 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -5.165 -2.470 3.584 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.635 -3.858 4.513 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.356 -2.851 1.935 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -2.720 -2.624 3.552 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -1.590 -4.460 3.040 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -3.009 -5.261 3.518 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -2.707 -4.979 1.871 1.00 0.00 H new