USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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 -143:sc= -0.31 USER MOD Set 1.2: B 29 CYS SG : rot 131:sc= -1.19 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -0.911 K(o=-4.5,f=-5.7) USER MOD Set 1.4: B 39 CYS SG : rot 120:sc= -2.1 USER MOD Single : B 25 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.037) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -158:sc= 0.704 (180deg=0.166) USER MOD Single : B 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ 179:sc= 0.999 (180deg=0.925) USER MOD Single : B 42 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0587) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.273 1.844 1.279 1.00 0.00 N ATOM 312 CA ARG B 23 8.499 2.801 2.056 1.00 0.00 C ATOM 313 C ARG B 23 7.660 3.700 1.164 1.00 0.00 C ATOM 314 O ARG B 23 6.557 4.057 1.541 1.00 0.00 O ATOM 315 CB ARG B 23 9.420 3.604 2.973 1.00 0.00 C ATOM 316 CG ARG B 23 10.102 2.651 3.963 1.00 0.00 C ATOM 317 CD ARG B 23 10.012 3.216 5.379 1.00 0.00 C ATOM 318 NE ARG B 23 10.526 2.268 6.375 1.00 0.00 N ATOM 319 CZ ARG B 23 10.835 2.567 7.649 1.00 0.00 C ATOM 320 NH1 ARG B 23 10.897 3.836 8.078 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.086 1.574 8.513 1.00 0.00 N ATOM 0 HA ARG B 23 7.799 2.248 2.682 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.169 4.132 2.383 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.848 4.359 3.512 1.00 0.00 H new ATOM 0 HG2 ARG B 23 9.627 1.671 3.923 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.146 2.511 3.684 1.00 0.00 H new ATOM 0 HD2 ARG B 23 10.577 4.146 5.436 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.975 3.459 5.609 1.00 0.00 H new ATOM 0 HE ARG B 23 10.660 1.302 6.076 1.00 0.00 H new ATOM 0 HH11 ARG B 23 10.707 4.602 7.432 1.00 0.00 H new ATOM 0 HH12 ARG B 23 11.134 4.035 9.050 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.042 0.604 8.202 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.321 1.788 9.482 1.00 0.00 H new ATOM 335 N ASP B 24 8.174 4.051 -0.011 1.00 0.00 N ATOM 336 CA ASP B 24 7.507 4.879 -1.003 1.00 0.00 C ATOM 337 C ASP B 24 6.111 4.356 -1.377 1.00 0.00 C ATOM 338 O ASP B 24 5.128 5.088 -1.265 1.00 0.00 O ATOM 339 CB ASP B 24 8.421 4.937 -2.233 1.00 0.00 C ATOM 340 CG ASP B 24 7.804 5.673 -3.420 1.00 0.00 C ATOM 341 OD1 ASP B 24 7.210 6.747 -3.187 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.955 5.149 -4.546 1.00 0.00 O ATOM 0 H ASP B 24 9.104 3.753 -0.307 1.00 0.00 H new ATOM 0 HA ASP B 24 7.340 5.873 -0.589 1.00 0.00 H new ATOM 0 HB2 ASP B 24 9.355 5.427 -1.958 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.672 3.921 -2.537 1.00 0.00 H new ATOM 347 N GLN B 25 6.033 3.101 -1.839 1.00 0.00 N ATOM 348 CA GLN B 25 4.838 2.534 -2.462 1.00 0.00 C ATOM 349 C GLN B 25 4.033 1.627 -1.521 1.00 0.00 C ATOM 350 O GLN B 25 4.520 1.237 -0.460 1.00 0.00 O ATOM 351 CB GLN B 25 5.259 1.726 -3.692 1.00 0.00 C ATOM 352 CG GLN B 25 6.278 2.410 -4.609 1.00 0.00 C ATOM 353 CD GLN B 25 6.656 1.499 -5.774 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.489 1.858 -6.936 1.00 0.00 O ATOM 355 NE2 GLN B 25 7.168 0.307 -5.457 1.00 0.00 N ATOM 0 H GLN B 25 6.812 2.444 -1.788 1.00 0.00 H new ATOM 0 HA GLN B 25 4.190 3.368 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.677 0.777 -3.357 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.368 1.494 -4.276 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.862 3.342 -4.991 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.171 2.669 -4.039 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.290 0.048 -4.478 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.437 -0.345 -6.194 1.00 0.00 H new ATOM 364 N CYS B 26 2.803 1.274 -1.937 1.00 0.00 N ATOM 365 CA CYS B 26 1.929 0.356 -1.210 1.00 0.00 C ATOM 366 C CYS B 26 2.568 -1.019 -1.049 1.00 0.00 C ATOM 367 O CYS B 26 3.026 -1.627 -2.016 1.00 0.00 O ATOM 368 CB CYS B 26 0.545 0.209 -1.869 1.00 0.00 C ATOM 369 SG CYS B 26 -0.494 -1.037 -1.035 1.00 0.00 S ATOM 0 H CYS B 26 2.390 1.627 -2.800 1.00 0.00 H new ATOM 0 HA CYS B 26 1.787 0.800 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS B 26 0.035 1.172 -1.855 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.672 -0.069 -2.915 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.203 -1.673 -1.920 1.00 0.00 H new ATOM 374 N ALA B 27 2.538 -1.516 0.189 1.00 0.00 N ATOM 375 CA ALA B 27 3.025 -2.821 0.593 1.00 0.00 C ATOM 376 C ALA B 27 2.051 -3.944 0.219 1.00 0.00 C ATOM 377 O ALA B 27 1.710 -4.785 1.048 1.00 0.00 O ATOM 378 CB ALA B 27 3.252 -2.773 2.103 1.00 0.00 C ATOM 0 H ALA B 27 2.152 -0.986 0.971 1.00 0.00 H new ATOM 0 HA ALA B 27 3.953 -3.045 0.067 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.620 -3.740 2.447 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.986 -2.002 2.336 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.312 -2.543 2.605 1.00 0.00 H new ATOM 384 N TYR B 28 1.575 -3.962 -1.026 1.00 0.00 N ATOM 385 CA TYR B 28 0.498 -4.849 -1.441 1.00 0.00 C ATOM 386 C TYR B 28 0.387 -4.783 -2.961 1.00 0.00 C ATOM 387 O TYR B 28 0.443 -5.805 -3.643 1.00 0.00 O ATOM 388 CB TYR B 28 -0.814 -4.412 -0.759 1.00 0.00 C ATOM 389 CG TYR B 28 -1.841 -5.496 -0.514 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.728 -5.885 -1.534 1.00 0.00 C ATOM 391 CD2 TYR B 28 -1.949 -6.072 0.764 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.787 -6.764 -1.246 1.00 0.00 C ATOM 393 CE2 TYR B 28 -2.995 -6.966 1.048 1.00 0.00 C ATOM 394 CZ TYR B 28 -3.930 -7.292 0.049 1.00 0.00 C ATOM 395 OH TYR B 28 -4.975 -8.121 0.334 1.00 0.00 O ATOM 0 H TYR B 28 1.927 -3.361 -1.771 1.00 0.00 H new ATOM 0 HA TYR B 28 0.700 -5.878 -1.145 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -0.565 -3.955 0.199 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.275 -3.637 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.596 -5.509 -2.538 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -1.227 -5.827 1.529 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.491 -7.034 -2.020 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -3.081 -7.402 2.032 1.00 0.00 H new ATOM 0 HH TYR B 28 -4.926 -8.398 1.273 1.00 0.00 H new ATOM 405 N CYS B 29 0.261 -3.554 -3.467 1.00 0.00 N ATOM 406 CA CYS B 29 -0.070 -3.233 -4.854 1.00 0.00 C ATOM 407 C CYS B 29 1.039 -2.426 -5.511 1.00 0.00 C ATOM 408 O CYS B 29 1.179 -2.471 -6.732 1.00 0.00 O ATOM 409 CB CYS B 29 -1.376 -2.427 -4.914 1.00 0.00 C ATOM 410 SG CYS B 29 -2.598 -2.923 -3.714 1.00 0.00 S ATOM 0 H CYS B 29 0.393 -2.720 -2.895 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.189 -4.174 -5.392 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.146 -1.372 -4.766 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -1.803 -2.523 -5.912 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.055 -1.872 -3.100 1.00 0.00 H new ATOM 415 N LYS B 30 1.789 -1.670 -4.695 1.00 0.00 N ATOM 416 CA LYS B 30 2.757 -0.667 -5.096 1.00 0.00 C ATOM 417 C LYS B 30 2.243 0.138 -6.293 1.00 0.00 C ATOM 418 O LYS B 30 2.883 0.222 -7.340 1.00 0.00 O ATOM 419 CB LYS B 30 4.178 -1.251 -5.226 1.00 0.00 C ATOM 420 CG LYS B 30 4.312 -2.663 -5.806 1.00 0.00 C ATOM 421 CD LYS B 30 4.060 -3.776 -4.771 1.00 0.00 C ATOM 422 CE LYS B 30 3.700 -5.100 -5.453 1.00 0.00 C ATOM 423 NZ LYS B 30 3.286 -6.122 -4.472 1.00 0.00 N ATOM 0 H LYS B 30 1.724 -1.756 -3.681 1.00 0.00 H new ATOM 0 HA LYS B 30 2.867 0.069 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.764 -0.575 -5.848 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.634 -1.249 -4.236 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.608 -2.777 -6.630 1.00 0.00 H new ATOM 0 HG3 LYS B 30 5.312 -2.784 -6.222 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.950 -3.912 -4.156 1.00 0.00 H new ATOM 0 HD3 LYS B 30 3.253 -3.478 -4.102 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.894 -4.934 -6.168 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.558 -5.464 -6.018 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.409 -7.069 -4.884 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.871 -6.039 -3.616 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.286 -5.980 -4.223 1.00 0.00 H new ATOM 437 N GLU B 31 1.050 0.716 -6.100 1.00 0.00 N ATOM 438 CA GLU B 31 0.320 1.488 -7.093 1.00 0.00 C ATOM 439 C GLU B 31 0.796 2.944 -7.088 1.00 0.00 C ATOM 440 O GLU B 31 1.481 3.384 -6.166 1.00 0.00 O ATOM 441 CB GLU B 31 -1.187 1.357 -6.805 1.00 0.00 C ATOM 442 CG GLU B 31 -2.076 2.017 -7.870 1.00 0.00 C ATOM 443 CD GLU B 31 -3.531 1.578 -7.754 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.229 2.131 -6.877 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.920 0.691 -8.544 1.00 0.00 O ATOM 0 H GLU B 31 0.555 0.651 -5.211 1.00 0.00 H new ATOM 0 HA GLU B 31 0.510 1.104 -8.095 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.444 0.300 -6.733 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.403 1.804 -5.835 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.016 3.101 -7.771 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.700 1.766 -8.862 1.00 0.00 H new ATOM 452 N LYS B 32 0.413 3.666 -8.147 1.00 0.00 N ATOM 453 CA LYS B 32 0.700 5.061 -8.439 1.00 0.00 C ATOM 454 C LYS B 32 0.736 5.960 -7.201 1.00 0.00 C ATOM 455 O LYS B 32 1.737 6.639 -6.980 1.00 0.00 O ATOM 456 CB LYS B 32 -0.362 5.583 -9.414 1.00 0.00 C ATOM 457 CG LYS B 32 -0.322 4.880 -10.778 1.00 0.00 C ATOM 458 CD LYS B 32 -1.383 5.480 -11.708 1.00 0.00 C ATOM 459 CE LYS B 32 -1.367 4.772 -13.067 1.00 0.00 C ATOM 460 NZ LYS B 32 -2.393 5.320 -13.972 1.00 0.00 N ATOM 0 H LYS B 32 -0.155 3.245 -8.882 1.00 0.00 H new ATOM 0 HA LYS B 32 1.700 5.098 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.349 5.450 -8.972 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -0.219 6.654 -9.559 1.00 0.00 H new ATOM 0 HG2 LYS B 32 0.667 4.988 -11.223 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -0.499 3.812 -10.651 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -2.369 5.385 -11.253 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -1.196 6.545 -11.844 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -0.383 4.879 -13.523 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -1.538 3.705 -12.925 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -2.356 4.819 -14.883 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -3.334 5.195 -13.547 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.215 6.333 -14.126 1.00 0.00 H new ATOM 474 N GLY B 33 -0.360 6.005 -6.429 1.00 0.00 N ATOM 475 CA GLY B 33 -0.504 6.989 -5.367 1.00 0.00 C ATOM 476 C GLY B 33 -1.404 6.550 -4.216 1.00 0.00 C ATOM 477 O GLY B 33 -2.289 7.305 -3.818 1.00 0.00 O ATOM 0 H GLY B 33 -1.152 5.370 -6.526 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.484 7.224 -4.970 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.903 7.909 -5.793 1.00 0.00 H new ATOM 481 N HIS B 34 -1.166 5.355 -3.660 1.00 0.00 N ATOM 482 CA HIS B 34 -1.779 4.937 -2.402 1.00 0.00 C ATOM 483 C HIS B 34 -0.778 4.066 -1.636 1.00 0.00 C ATOM 484 O HIS B 34 0.264 3.704 -2.186 1.00 0.00 O ATOM 485 CB HIS B 34 -3.168 4.306 -2.597 1.00 0.00 C ATOM 486 CG HIS B 34 -3.190 2.838 -2.943 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.658 2.296 -4.119 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.833 1.746 -2.208 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.516 0.962 -4.003 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.001 0.523 -2.845 1.00 0.00 N ATOM 0 H HIS B 34 -0.546 4.657 -4.071 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.993 5.811 -1.786 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.742 4.451 -1.682 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.684 4.852 -3.387 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.037 2.804 -4.919 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.447 1.826 -1.202 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -3.800 0.286 -4.796 1.00 0.00 H new ATOM 498 N TRP B 35 -1.073 3.761 -0.365 1.00 0.00 N ATOM 499 CA TRP B 35 -0.157 3.074 0.541 1.00 0.00 C ATOM 500 C TRP B 35 -0.862 1.946 1.294 1.00 0.00 C ATOM 501 O TRP B 35 -2.089 1.910 1.296 1.00 0.00 O ATOM 502 CB TRP B 35 0.428 4.111 1.500 1.00 0.00 C ATOM 503 CG TRP B 35 1.840 3.894 1.920 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.847 3.518 1.105 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.438 4.081 3.230 1.00 0.00 C ATOM 506 NE1 TRP B 35 4.008 3.400 1.827 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.825 3.774 3.137 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.959 4.532 4.474 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.693 3.876 4.232 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.824 4.667 5.571 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.176 4.306 5.461 1.00 0.00 C ATOM 0 H TRP B 35 -1.969 3.990 0.064 1.00 0.00 H new ATOM 0 HA TRP B 35 0.647 2.606 -0.028 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.357 5.092 1.029 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.195 4.141 2.394 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.754 3.337 0.044 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.895 3.076 1.441 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.913 4.777 4.586 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.739 3.628 4.131 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.446 5.052 6.507 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.820 4.360 6.327 1.00 0.00 H new ATOM 522 N ALA B 36 -0.118 1.044 1.960 1.00 0.00 N ATOM 523 CA ALA B 36 -0.740 -0.065 2.694 1.00 0.00 C ATOM 524 C ALA B 36 -1.649 0.421 3.837 1.00 0.00 C ATOM 525 O ALA B 36 -2.455 -0.363 4.337 1.00 0.00 O ATOM 526 CB ALA B 36 0.276 -1.135 3.123 1.00 0.00 C ATOM 0 H ALA B 36 0.901 1.063 2.003 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.405 -0.569 1.992 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.239 -1.931 3.661 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.762 -1.550 2.240 1.00 0.00 H new ATOM 0 HB3 ALA B 36 1.027 -0.684 3.772 1.00 0.00 H new ATOM 532 N LYS B 37 -1.560 1.707 4.221 1.00 0.00 N ATOM 533 CA LYS B 37 -2.514 2.360 5.110 1.00 0.00 C ATOM 534 C LYS B 37 -3.882 2.463 4.424 1.00 0.00 C ATOM 535 O LYS B 37 -4.892 1.992 4.942 1.00 0.00 O ATOM 536 CB LYS B 37 -2.059 3.791 5.449 1.00 0.00 C ATOM 537 CG LYS B 37 -1.097 3.885 6.634 1.00 0.00 C ATOM 538 CD LYS B 37 -0.937 5.361 7.035 1.00 0.00 C ATOM 539 CE LYS B 37 -0.113 5.523 8.316 1.00 0.00 C ATOM 540 NZ LYS B 37 0.093 6.943 8.658 1.00 0.00 N ATOM 0 H LYS B 37 -0.808 2.324 3.913 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.577 1.763 6.020 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.578 4.224 4.572 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.939 4.398 5.662 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -1.478 3.306 7.475 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.129 3.460 6.367 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.456 5.907 6.223 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.922 5.806 7.179 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.619 5.020 9.140 1.00 0.00 H new ATOM 0 HE3 LYS B 37 0.854 5.035 8.191 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 0.655 7.012 9.531 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 0.598 7.417 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.829 7.403 8.802 1.00 0.00 H new ATOM 554 N ASP B 38 -3.885 3.146 3.275 1.00 0.00 N ATOM 555 CA ASP B 38 -5.055 3.590 2.522 1.00 0.00 C ATOM 556 C ASP B 38 -5.671 2.499 1.641 1.00 0.00 C ATOM 557 O ASP B 38 -6.843 2.590 1.281 1.00 0.00 O ATOM 558 CB ASP B 38 -4.605 4.746 1.613 1.00 0.00 C ATOM 559 CG ASP B 38 -5.778 5.406 0.897 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.511 6.154 1.578 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.917 5.152 -0.320 1.00 0.00 O ATOM 0 H ASP B 38 -3.014 3.419 2.820 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.820 3.883 3.242 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.080 5.492 2.210 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.896 4.371 0.875 1.00 0.00 H new ATOM 566 N CYS B 39 -4.857 1.505 1.271 1.00 0.00 N ATOM 567 CA CYS B 39 -5.095 0.484 0.272 1.00 0.00 C ATOM 568 C CYS B 39 -6.563 0.057 0.109 1.00 0.00 C ATOM 569 O CYS B 39 -7.130 -0.535 1.027 1.00 0.00 O ATOM 570 CB CYS B 39 -4.213 -0.697 0.633 1.00 0.00 C ATOM 571 SG CYS B 39 -4.098 -1.941 -0.659 1.00 0.00 S ATOM 0 H CYS B 39 -3.941 1.394 1.705 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.846 0.901 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.212 -0.333 0.864 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.600 -1.163 1.539 1.00 0.00 H new ATOM 0 HG CYS B 39 -2.857 -2.076 -1.022 1.00 0.00 H new ATOM 576 N PRO B 40 -7.183 0.342 -1.052 1.00 0.00 N ATOM 577 CA PRO B 40 -8.572 0.031 -1.329 1.00 0.00 C ATOM 578 C PRO B 40 -8.732 -1.394 -1.869 1.00 0.00 C ATOM 579 O PRO B 40 -9.806 -1.979 -1.747 1.00 0.00 O ATOM 580 CB PRO B 40 -8.989 1.068 -2.372 1.00 0.00 C ATOM 581 CG PRO B 40 -7.726 1.244 -3.208 1.00 0.00 C ATOM 582 CD PRO B 40 -6.607 1.045 -2.188 1.00 0.00 C ATOM 0 HA PRO B 40 -9.190 0.071 -0.432 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.827 0.718 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.299 2.004 -1.908 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.671 0.513 -4.015 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.681 2.231 -3.668 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.788 0.471 -2.622 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.194 2.005 -1.878 1.00 0.00 H new ATOM 590 N LYS B 41 -7.670 -1.950 -2.468 1.00 0.00 N ATOM 591 CA LYS B 41 -7.623 -3.311 -2.978 1.00 0.00 C ATOM 592 C LYS B 41 -7.723 -4.270 -1.790 1.00 0.00 C ATOM 593 O LYS B 41 -8.484 -5.235 -1.798 1.00 0.00 O ATOM 594 CB LYS B 41 -6.281 -3.500 -3.697 1.00 0.00 C ATOM 595 CG LYS B 41 -5.979 -2.432 -4.761 1.00 0.00 C ATOM 596 CD LYS B 41 -6.486 -2.823 -6.150 1.00 0.00 C ATOM 597 CE LYS B 41 -6.108 -1.765 -7.192 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.650 -1.696 -7.397 1.00 0.00 N ATOM 0 H LYS B 41 -6.797 -1.442 -2.611 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.441 -3.507 -3.671 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.481 -3.495 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.271 -4.482 -4.171 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -6.437 -1.489 -4.464 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -4.903 -2.263 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -6.065 -3.787 -6.436 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.569 -2.943 -6.125 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.598 -1.995 -8.138 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.477 -0.791 -6.871 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.435 -0.981 -8.121 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -4.186 -1.435 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.299 -2.623 -7.711 1.00 0.00 H new ATOM 612 N LYS B 42 -6.940 -3.943 -0.761 1.00 0.00 N ATOM 613 CA LYS B 42 -6.892 -4.548 0.551 1.00 0.00 C ATOM 614 C LYS B 42 -8.189 -4.224 1.300 1.00 0.00 C ATOM 615 O LYS B 42 -8.811 -3.201 1.010 1.00 0.00 O ATOM 616 CB LYS B 42 -5.668 -3.924 1.227 1.00 0.00 C ATOM 617 CG LYS B 42 -5.299 -4.349 2.641 1.00 0.00 C ATOM 618 CD LYS B 42 -4.229 -3.368 3.145 1.00 0.00 C ATOM 619 CE LYS B 42 -3.217 -3.985 4.101 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.837 -4.821 5.142 1.00 0.00 N ATOM 0 H LYS B 42 -6.268 -3.180 -0.842 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.808 -5.634 0.527 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -4.806 -4.122 0.590 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -5.815 -2.844 1.238 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.175 -4.330 3.290 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.919 -5.371 2.649 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.697 -2.956 2.287 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.723 -2.535 3.645 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -2.511 -4.589 3.532 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -2.644 -3.189 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.113 -5.115 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -4.576 -4.276 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.261 -5.664 4.704 1.00 0.00 H new