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 -153:sc= -0.658 USER MOD Set 1.2: B 29 CYS SG : rot 122:sc= -1.89 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -3.18 K(o=-6,f=-3.8) USER MOD Set 1.4: B 39 CYS SG : rot 115:sc= -0.272 USER MOD Single : B 25 GLN : amide:sc= -0.404 X(o=-0.4,f=-0.021) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0324) USER MOD Single : B 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 37 LYS NZ :NH3+ -163:sc= 0.0188 (180deg=0.00171) USER MOD Single : B 41 LYS NZ :NH3+ -134:sc= 0.711 (180deg=0.546) USER MOD Single : B 42 LYS NZ :NH3+ -142:sc= 0.388 (180deg=-0.0475) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.988 3.720 -1.023 1.00 0.00 N ATOM 312 CA ARG B 23 8.425 4.606 -0.022 1.00 0.00 C ATOM 313 C ARG B 23 6.967 4.971 -0.345 1.00 0.00 C ATOM 314 O ARG B 23 6.057 4.431 0.275 1.00 0.00 O ATOM 315 CB ARG B 23 9.394 5.794 0.104 1.00 0.00 C ATOM 316 CG ARG B 23 8.981 6.909 1.064 1.00 0.00 C ATOM 317 CD ARG B 23 8.378 6.409 2.379 1.00 0.00 C ATOM 318 NE ARG B 23 9.207 5.394 3.042 1.00 0.00 N ATOM 319 CZ ARG B 23 8.768 4.574 4.014 1.00 0.00 C ATOM 320 NH1 ARG B 23 7.493 4.603 4.416 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.609 3.725 4.615 1.00 0.00 N ATOM 0 HA ARG B 23 8.342 4.130 0.955 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.364 5.411 0.422 1.00 0.00 H new ATOM 0 HB3 ARG B 23 9.532 6.229 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG B 23 9.853 7.524 1.287 1.00 0.00 H new ATOM 0 HG3 ARG B 23 8.256 7.553 0.566 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.240 7.254 3.053 1.00 0.00 H new ATOM 0 HD3 ARG B 23 7.390 5.992 2.184 1.00 0.00 H new ATOM 0 HE ARG B 23 10.179 5.305 2.746 1.00 0.00 H new ATOM 0 HH11 ARG B 23 6.837 5.254 3.984 1.00 0.00 H new ATOM 0 HH12 ARG B 23 7.177 3.974 5.154 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.590 3.696 4.337 1.00 0.00 H new ATOM 0 HH22 ARG B 23 9.269 3.106 5.351 1.00 0.00 H new ATOM 335 N ASP B 24 6.735 5.861 -1.315 1.00 0.00 N ATOM 336 CA ASP B 24 5.409 6.304 -1.746 1.00 0.00 C ATOM 337 C ASP B 24 4.521 5.217 -2.389 1.00 0.00 C ATOM 338 O ASP B 24 3.316 5.425 -2.508 1.00 0.00 O ATOM 339 CB ASP B 24 5.576 7.506 -2.685 1.00 0.00 C ATOM 340 CG ASP B 24 4.236 8.125 -3.088 1.00 0.00 C ATOM 341 OD1 ASP B 24 3.535 8.621 -2.179 1.00 0.00 O ATOM 342 OD2 ASP B 24 3.935 8.085 -4.301 1.00 0.00 O ATOM 0 H ASP B 24 7.490 6.306 -1.837 1.00 0.00 H new ATOM 0 HA ASP B 24 4.867 6.579 -0.842 1.00 0.00 H new ATOM 0 HB2 ASP B 24 6.190 8.263 -2.196 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.111 7.192 -3.581 1.00 0.00 H new ATOM 347 N GLN B 25 5.068 4.068 -2.812 1.00 0.00 N ATOM 348 CA GLN B 25 4.268 3.008 -3.435 1.00 0.00 C ATOM 349 C GLN B 25 3.346 2.298 -2.438 1.00 0.00 C ATOM 350 O GLN B 25 3.625 2.285 -1.239 1.00 0.00 O ATOM 351 CB GLN B 25 5.176 1.933 -4.036 1.00 0.00 C ATOM 352 CG GLN B 25 5.945 2.391 -5.276 1.00 0.00 C ATOM 353 CD GLN B 25 6.602 1.190 -5.956 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.822 1.087 -6.014 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.791 0.251 -6.446 1.00 0.00 N ATOM 0 H GLN B 25 6.061 3.851 -2.733 1.00 0.00 H new ATOM 0 HA GLN B 25 3.668 3.503 -4.198 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.889 1.609 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.571 1.065 -4.296 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.268 2.888 -5.971 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.704 3.120 -4.994 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.780 0.367 -6.382 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.182 -0.583 -6.885 1.00 0.00 H new ATOM 364 N CYS B 26 2.291 1.643 -2.956 1.00 0.00 N ATOM 365 CA CYS B 26 1.463 0.737 -2.167 1.00 0.00 C ATOM 366 C CYS B 26 2.227 -0.555 -1.913 1.00 0.00 C ATOM 367 O CYS B 26 2.939 -1.055 -2.784 1.00 0.00 O ATOM 368 CB CYS B 26 0.117 0.411 -2.831 1.00 0.00 C ATOM 369 SG CYS B 26 -0.896 -0.716 -1.808 1.00 0.00 S ATOM 0 H CYS B 26 1.997 1.732 -3.929 1.00 0.00 H new ATOM 0 HA CYS B 26 1.239 1.248 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.434 1.335 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.294 -0.044 -3.805 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.697 -1.396 -2.574 1.00 0.00 H new ATOM 374 N ALA B 27 2.040 -1.108 -0.714 1.00 0.00 N ATOM 375 CA ALA B 27 2.684 -2.323 -0.256 1.00 0.00 C ATOM 376 C ALA B 27 1.878 -3.576 -0.616 1.00 0.00 C ATOM 377 O ALA B 27 1.934 -4.575 0.098 1.00 0.00 O ATOM 378 CB ALA B 27 2.840 -2.195 1.254 1.00 0.00 C ATOM 0 H ALA B 27 1.414 -0.703 -0.018 1.00 0.00 H new ATOM 0 HA ALA B 27 3.650 -2.440 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.322 -3.090 1.647 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.451 -1.322 1.484 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.858 -2.081 1.713 1.00 0.00 H new ATOM 384 N TYR B 28 1.127 -3.531 -1.721 1.00 0.00 N ATOM 385 CA TYR B 28 0.143 -4.546 -2.073 1.00 0.00 C ATOM 386 C TYR B 28 -0.008 -4.584 -3.587 1.00 0.00 C ATOM 387 O TYR B 28 0.158 -5.631 -4.209 1.00 0.00 O ATOM 388 CB TYR B 28 -1.183 -4.158 -1.405 1.00 0.00 C ATOM 389 CG TYR B 28 -2.252 -5.228 -1.303 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.988 -5.612 -2.441 1.00 0.00 C ATOM 391 CD2 TYR B 28 -2.567 -5.786 -0.051 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.126 -6.425 -2.302 1.00 0.00 C ATOM 393 CE2 TYR B 28 -3.685 -6.629 0.082 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.488 -6.914 -1.035 1.00 0.00 C ATOM 395 OH TYR B 28 -5.618 -7.665 -0.885 1.00 0.00 O ATOM 0 H TYR B 28 1.191 -2.775 -2.403 1.00 0.00 H new ATOM 0 HA TYR B 28 0.451 -5.535 -1.733 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -0.962 -3.805 -0.398 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.602 -3.314 -1.953 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.678 -5.281 -3.421 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -1.950 -5.567 0.808 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.722 -6.674 -3.168 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -3.926 -7.058 1.044 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.718 -7.922 0.056 1.00 0.00 H new ATOM 405 N CYS B 29 -0.322 -3.414 -4.149 1.00 0.00 N ATOM 406 CA CYS B 29 -0.722 -3.233 -5.543 1.00 0.00 C ATOM 407 C CYS B 29 0.372 -2.542 -6.343 1.00 0.00 C ATOM 408 O CYS B 29 0.380 -2.624 -7.570 1.00 0.00 O ATOM 409 CB CYS B 29 -2.058 -2.479 -5.665 1.00 0.00 C ATOM 410 SG CYS B 29 -3.176 -2.623 -4.269 1.00 0.00 S ATOM 0 H CYS B 29 -0.303 -2.538 -3.627 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.873 -4.226 -5.965 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.842 -1.422 -5.824 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.574 -2.837 -6.556 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.441 -1.439 -3.801 1.00 0.00 H new ATOM 415 N LYS B 30 1.294 -1.872 -5.641 1.00 0.00 N ATOM 416 CA LYS B 30 2.432 -1.183 -6.234 1.00 0.00 C ATOM 417 C LYS B 30 1.904 -0.061 -7.136 1.00 0.00 C ATOM 418 O LYS B 30 2.414 0.178 -8.229 1.00 0.00 O ATOM 419 CB LYS B 30 3.350 -2.172 -6.984 1.00 0.00 C ATOM 420 CG LYS B 30 3.512 -3.571 -6.365 1.00 0.00 C ATOM 421 CD LYS B 30 3.597 -3.615 -4.834 1.00 0.00 C ATOM 422 CE LYS B 30 4.032 -5.008 -4.366 1.00 0.00 C ATOM 423 NZ LYS B 30 3.584 -5.277 -2.987 1.00 0.00 N ATOM 0 H LYS B 30 1.263 -1.796 -4.624 1.00 0.00 H new ATOM 0 HA LYS B 30 3.052 -0.737 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.966 -2.291 -7.997 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.339 -1.721 -7.069 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.671 -4.188 -6.682 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.414 -4.027 -6.774 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.307 -2.867 -4.481 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.628 -3.365 -4.402 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.623 -5.763 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS B 30 5.118 -5.089 -4.420 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 4.020 -6.157 -2.646 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.867 -4.489 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.549 -5.375 -2.971 1.00 0.00 H new ATOM 437 N GLU B 31 0.843 0.596 -6.656 1.00 0.00 N ATOM 438 CA GLU B 31 0.023 1.531 -7.410 1.00 0.00 C ATOM 439 C GLU B 31 0.732 2.848 -7.714 1.00 0.00 C ATOM 440 O GLU B 31 1.807 3.142 -7.193 1.00 0.00 O ATOM 441 CB GLU B 31 -1.303 1.784 -6.664 1.00 0.00 C ATOM 442 CG GLU B 31 -2.522 1.236 -7.419 1.00 0.00 C ATOM 443 CD GLU B 31 -3.035 2.085 -8.574 1.00 0.00 C ATOM 444 OE1 GLU B 31 -2.252 2.346 -9.509 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.237 2.431 -8.506 1.00 0.00 O ATOM 0 H GLU B 31 0.525 0.482 -5.694 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.180 1.069 -8.376 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.254 1.322 -5.678 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.429 2.855 -6.508 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.270 0.248 -7.805 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.335 1.101 -6.705 1.00 0.00 H new ATOM 452 N LYS B 32 0.041 3.630 -8.549 1.00 0.00 N ATOM 453 CA LYS B 32 0.265 5.019 -8.927 1.00 0.00 C ATOM 454 C LYS B 32 0.993 5.821 -7.852 1.00 0.00 C ATOM 455 O LYS B 32 2.034 6.424 -8.105 1.00 0.00 O ATOM 456 CB LYS B 32 -1.110 5.625 -9.260 1.00 0.00 C ATOM 457 CG LYS B 32 -2.128 5.696 -8.107 1.00 0.00 C ATOM 458 CD LYS B 32 -3.559 5.736 -8.646 1.00 0.00 C ATOM 459 CE LYS B 32 -4.563 5.996 -7.519 1.00 0.00 C ATOM 460 NZ LYS B 32 -5.938 6.094 -8.038 1.00 0.00 N ATOM 0 H LYS B 32 -0.780 3.258 -9.027 1.00 0.00 H new ATOM 0 HA LYS B 32 0.926 5.059 -9.793 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -0.955 6.635 -9.640 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.552 5.044 -10.070 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.005 4.832 -7.454 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -1.938 6.583 -7.502 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -3.645 6.517 -9.402 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -3.793 4.791 -9.136 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -4.506 5.192 -6.785 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.301 6.919 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -6.594 6.270 -7.251 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -5.997 6.877 -8.720 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -6.195 5.204 -8.510 1.00 0.00 H new ATOM 474 N GLY B 33 0.418 5.802 -6.652 1.00 0.00 N ATOM 475 CA GLY B 33 0.954 6.451 -5.475 1.00 0.00 C ATOM 476 C GLY B 33 0.006 6.391 -4.280 1.00 0.00 C ATOM 477 O GLY B 33 0.152 7.209 -3.373 1.00 0.00 O ATOM 0 H GLY B 33 -0.462 5.317 -6.474 1.00 0.00 H new ATOM 0 HA2 GLY B 33 1.900 5.981 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY B 33 1.171 7.493 -5.708 1.00 0.00 H new ATOM 481 N HIS B 34 -0.951 5.444 -4.252 1.00 0.00 N ATOM 482 CA HIS B 34 -1.715 5.210 -3.030 1.00 0.00 C ATOM 483 C HIS B 34 -0.877 4.300 -2.134 1.00 0.00 C ATOM 484 O HIS B 34 0.135 3.757 -2.577 1.00 0.00 O ATOM 485 CB HIS B 34 -3.160 4.722 -3.280 1.00 0.00 C ATOM 486 CG HIS B 34 -3.412 3.249 -3.531 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.283 2.756 -4.475 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.990 2.120 -2.888 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.330 1.421 -4.293 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.503 0.918 -3.364 1.00 0.00 N ATOM 0 H HIS B 34 -1.203 4.849 -5.041 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.887 6.154 -2.512 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.758 5.014 -2.417 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.548 5.272 -4.138 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.793 3.295 -5.175 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.299 2.158 -2.059 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.997 0.791 -4.864 1.00 0.00 H new ATOM 498 N TRP B 35 -1.286 4.153 -0.874 1.00 0.00 N ATOM 499 CA TRP B 35 -0.537 3.419 0.132 1.00 0.00 C ATOM 500 C TRP B 35 -1.271 2.184 0.631 1.00 0.00 C ATOM 501 O TRP B 35 -2.443 2.009 0.333 1.00 0.00 O ATOM 502 CB TRP B 35 -0.192 4.375 1.266 1.00 0.00 C ATOM 503 CG TRP B 35 1.254 4.695 1.361 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.132 4.773 0.339 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.013 4.954 2.561 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.397 4.978 0.833 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.378 5.102 2.203 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.678 5.070 3.920 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.367 5.344 3.155 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.648 5.382 4.875 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.989 5.520 4.493 1.00 0.00 C ATOM 0 H TRP B 35 -2.159 4.548 -0.524 1.00 0.00 H new ATOM 0 HA TRP B 35 0.379 3.038 -0.320 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.751 5.301 1.131 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.521 3.939 2.209 1.00 0.00 H new ATOM 0 HD1 TRP B 35 1.879 4.687 -0.707 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.239 5.031 0.260 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.655 4.916 4.231 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.407 5.395 2.867 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.364 5.517 5.908 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.736 5.763 5.234 1.00 0.00 H new ATOM 522 N ALA B 36 -0.582 1.340 1.409 1.00 0.00 N ATOM 523 CA ALA B 36 -1.146 0.143 2.017 1.00 0.00 C ATOM 524 C ALA B 36 -2.152 0.594 3.073 1.00 0.00 C ATOM 525 O ALA B 36 -3.233 0.027 3.226 1.00 0.00 O ATOM 526 CB ALA B 36 -0.007 -0.686 2.609 1.00 0.00 C ATOM 0 H ALA B 36 0.403 1.479 1.634 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.664 -0.486 1.293 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.413 -1.587 3.069 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.689 -0.965 1.818 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.517 -0.099 3.363 1.00 0.00 H new ATOM 532 N LYS B 37 -1.765 1.682 3.744 1.00 0.00 N ATOM 533 CA LYS B 37 -2.538 2.504 4.643 1.00 0.00 C ATOM 534 C LYS B 37 -3.908 2.849 4.037 1.00 0.00 C ATOM 535 O LYS B 37 -4.943 2.675 4.677 1.00 0.00 O ATOM 536 CB LYS B 37 -1.685 3.752 4.867 1.00 0.00 C ATOM 537 CG LYS B 37 -2.250 4.675 5.931 1.00 0.00 C ATOM 538 CD LYS B 37 -1.308 5.855 6.212 1.00 0.00 C ATOM 539 CE LYS B 37 -1.293 6.887 5.073 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.170 7.827 5.214 1.00 0.00 N ATOM 0 H LYS B 37 -0.811 2.032 3.654 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.757 1.996 5.582 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.678 3.450 5.154 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.598 4.299 3.928 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -3.221 5.052 5.609 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -2.415 4.113 6.850 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -1.612 6.345 7.137 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -0.297 5.478 6.369 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.220 6.372 4.115 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -2.233 7.439 5.068 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -0.342 8.664 4.622 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -0.084 8.118 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 0.711 7.364 4.911 1.00 0.00 H new ATOM 554 N ASP B 38 -3.886 3.348 2.796 1.00 0.00 N ATOM 555 CA ASP B 38 -5.010 3.927 2.063 1.00 0.00 C ATOM 556 C ASP B 38 -5.817 2.886 1.279 1.00 0.00 C ATOM 557 O ASP B 38 -7.025 3.030 1.107 1.00 0.00 O ATOM 558 CB ASP B 38 -4.433 4.914 1.035 1.00 0.00 C ATOM 559 CG ASP B 38 -5.528 5.700 0.319 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.034 6.659 0.940 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.837 5.326 -0.833 1.00 0.00 O ATOM 0 H ASP B 38 -3.028 3.357 2.245 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.674 4.392 2.792 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.759 5.607 1.537 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.840 4.368 0.301 1.00 0.00 H new ATOM 566 N CYS B 39 -5.103 1.869 0.789 1.00 0.00 N ATOM 567 CA CYS B 39 -5.455 0.849 -0.173 1.00 0.00 C ATOM 568 C CYS B 39 -6.957 0.536 -0.256 1.00 0.00 C ATOM 569 O CYS B 39 -7.485 -0.147 0.620 1.00 0.00 O ATOM 570 CB CYS B 39 -4.605 -0.369 0.171 1.00 0.00 C ATOM 571 SG CYS B 39 -4.509 -1.634 -1.100 1.00 0.00 S ATOM 0 H CYS B 39 -4.143 1.735 1.106 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.243 1.207 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.594 -0.031 0.399 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -5.002 -0.822 1.079 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.288 -1.717 -1.538 1.00 0.00 H new ATOM 576 N PRO B 40 -7.651 1.022 -1.301 1.00 0.00 N ATOM 577 CA PRO B 40 -9.028 0.678 -1.616 1.00 0.00 C ATOM 578 C PRO B 40 -9.101 -0.599 -2.469 1.00 0.00 C ATOM 579 O PRO B 40 -10.171 -1.191 -2.594 1.00 0.00 O ATOM 580 CB PRO B 40 -9.541 1.888 -2.395 1.00 0.00 C ATOM 581 CG PRO B 40 -8.322 2.304 -3.213 1.00 0.00 C ATOM 582 CD PRO B 40 -7.150 1.959 -2.295 1.00 0.00 C ATOM 0 HA PRO B 40 -9.620 0.470 -0.725 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.387 1.630 -3.032 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.874 2.685 -1.731 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.267 1.762 -4.157 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.344 3.366 -3.456 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.332 1.517 -2.864 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.758 2.856 -1.816 1.00 0.00 H new ATOM 590 N LYS B 41 -7.971 -1.026 -3.051 1.00 0.00 N ATOM 591 CA LYS B 41 -7.780 -2.278 -3.742 1.00 0.00 C ATOM 592 C LYS B 41 -7.885 -3.427 -2.730 1.00 0.00 C ATOM 593 O LYS B 41 -8.434 -4.484 -3.034 1.00 0.00 O ATOM 594 CB LYS B 41 -6.401 -2.184 -4.409 1.00 0.00 C ATOM 595 CG LYS B 41 -6.510 -1.706 -5.863 1.00 0.00 C ATOM 596 CD LYS B 41 -5.187 -1.599 -6.628 1.00 0.00 C ATOM 597 CE LYS B 41 -5.387 -1.201 -8.097 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.898 0.173 -8.253 1.00 0.00 N ATOM 0 H LYS B 41 -7.122 -0.460 -3.043 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.535 -2.473 -4.504 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.769 -1.497 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -5.915 -3.159 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.166 -2.389 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.992 -0.729 -5.870 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -4.547 -0.864 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -4.666 -2.555 -6.582 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -4.438 -1.293 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.082 -1.898 -8.566 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -6.677 0.178 -8.942 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.245 0.521 -7.336 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.133 0.792 -8.591 1.00 0.00 H new ATOM 612 N LYS B 42 -7.388 -3.186 -1.513 1.00 0.00 N ATOM 613 CA LYS B 42 -7.572 -4.026 -0.344 1.00 0.00 C ATOM 614 C LYS B 42 -9.046 -3.894 0.073 1.00 0.00 C ATOM 615 O LYS B 42 -9.614 -2.813 -0.070 1.00 0.00 O ATOM 616 CB LYS B 42 -6.619 -3.521 0.754 1.00 0.00 C ATOM 617 CG LYS B 42 -6.722 -4.273 2.080 1.00 0.00 C ATOM 618 CD LYS B 42 -6.013 -3.526 3.221 1.00 0.00 C ATOM 619 CE LYS B 42 -4.491 -3.440 3.059 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.884 -4.778 3.028 1.00 0.00 N ATOM 0 H LYS B 42 -6.822 -2.361 -1.316 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.347 -5.076 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.594 -3.593 0.389 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.820 -2.465 0.934 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.772 -4.414 2.336 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -6.285 -5.265 1.969 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -6.419 -2.516 3.288 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -6.240 -4.024 4.164 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.250 -2.907 2.139 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.067 -2.864 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -2.979 -4.760 3.540 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -4.525 -5.460 3.481 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.718 -5.061 2.041 1.00 0.00 H new