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 159:sc= 0.4 USER MOD Set 1.2: B 29 CYS SG : rot -104:sc= -1 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.9 X(o=-2.2,f=-1.8) USER MOD Set 1.4: B 39 CYS SG : rot -159:sc= 0.318 USER MOD Single : B 25 GLN : amide:sc= -0.099 X(o=-0.099,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 32 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0078) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ 133:sc= 1.22 (180deg=-0.106) USER MOD Single : B 42 LYS NZ :NH3+ -173:sc= 0.154 (180deg=0.0245) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 9.940 2.473 0.631 1.00 0.00 N ATOM 312 CA ARG B 23 9.374 3.340 1.655 1.00 0.00 C ATOM 313 C ARG B 23 8.108 4.011 1.107 1.00 0.00 C ATOM 314 O ARG B 23 7.024 3.850 1.660 1.00 0.00 O ATOM 315 CB ARG B 23 10.452 4.350 2.083 1.00 0.00 C ATOM 316 CG ARG B 23 10.205 5.003 3.449 1.00 0.00 C ATOM 317 CD ARG B 23 10.271 3.991 4.601 1.00 0.00 C ATOM 318 NE ARG B 23 10.828 4.608 5.813 1.00 0.00 N ATOM 319 CZ ARG B 23 11.033 3.986 6.985 1.00 0.00 C ATOM 320 NH1 ARG B 23 10.768 2.680 7.129 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.489 4.696 8.023 1.00 0.00 N ATOM 0 HA ARG B 23 9.075 2.776 2.539 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.417 3.844 2.105 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.519 5.132 1.327 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.945 5.786 3.614 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.227 5.484 3.447 1.00 0.00 H new ATOM 0 HD2 ARG B 23 9.273 3.607 4.810 1.00 0.00 H new ATOM 0 HD3 ARG B 23 10.885 3.140 4.307 1.00 0.00 H new ATOM 0 HE ARG B 23 11.081 5.595 5.759 1.00 0.00 H new ATOM 0 HH11 ARG B 23 10.405 2.143 6.341 1.00 0.00 H new ATOM 0 HH12 ARG B 23 10.929 2.223 8.026 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.675 5.693 7.916 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.651 4.240 8.921 1.00 0.00 H new ATOM 335 N ASP B 24 8.269 4.727 -0.011 1.00 0.00 N ATOM 336 CA ASP B 24 7.245 5.471 -0.732 1.00 0.00 C ATOM 337 C ASP B 24 6.055 4.619 -1.195 1.00 0.00 C ATOM 338 O ASP B 24 4.912 5.046 -1.047 1.00 0.00 O ATOM 339 CB ASP B 24 7.912 6.152 -1.935 1.00 0.00 C ATOM 340 CG ASP B 24 6.923 6.996 -2.732 1.00 0.00 C ATOM 341 OD1 ASP B 24 6.592 8.099 -2.250 1.00 0.00 O ATOM 342 OD2 ASP B 24 6.531 6.530 -3.825 1.00 0.00 O ATOM 0 H ASP B 24 9.181 4.804 -0.461 1.00 0.00 H new ATOM 0 HA ASP B 24 6.821 6.199 -0.041 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.730 6.783 -1.587 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.349 5.394 -2.585 1.00 0.00 H new ATOM 347 N GLN B 25 6.315 3.453 -1.802 1.00 0.00 N ATOM 348 CA GLN B 25 5.296 2.662 -2.490 1.00 0.00 C ATOM 349 C GLN B 25 4.282 2.004 -1.556 1.00 0.00 C ATOM 350 O GLN B 25 4.588 1.720 -0.398 1.00 0.00 O ATOM 351 CB GLN B 25 5.950 1.556 -3.328 1.00 0.00 C ATOM 352 CG GLN B 25 7.133 2.081 -4.141 1.00 0.00 C ATOM 353 CD GLN B 25 7.422 1.246 -5.385 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.746 1.799 -6.433 1.00 0.00 O ATOM 355 NE2 GLN B 25 7.296 -0.080 -5.279 1.00 0.00 N ATOM 0 H GLN B 25 7.244 3.033 -1.827 1.00 0.00 H new ATOM 0 HA GLN B 25 4.759 3.375 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.288 0.755 -2.671 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.209 1.125 -4.002 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.933 3.110 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN B 25 8.021 2.100 -3.509 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.025 -0.497 -4.389 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.471 -0.675 -6.089 1.00 0.00 H new ATOM 364 N CYS B 26 3.093 1.706 -2.104 1.00 0.00 N ATOM 365 CA CYS B 26 2.107 0.876 -1.433 1.00 0.00 C ATOM 366 C CYS B 26 2.689 -0.525 -1.282 1.00 0.00 C ATOM 367 O CYS B 26 3.093 -1.159 -2.253 1.00 0.00 O ATOM 368 CB CYS B 26 0.767 0.826 -2.184 1.00 0.00 C ATOM 369 SG CYS B 26 -0.390 -0.354 -1.433 1.00 0.00 S ATOM 0 H CYS B 26 2.799 2.038 -3.023 1.00 0.00 H new ATOM 0 HA CYS B 26 1.891 1.312 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS B 26 0.318 1.819 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.944 0.549 -3.223 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.606 -0.050 -1.780 1.00 0.00 H new ATOM 374 N ALA B 27 2.747 -1.005 -0.046 1.00 0.00 N ATOM 375 CA ALA B 27 3.299 -2.306 0.277 1.00 0.00 C ATOM 376 C ALA B 27 2.506 -3.452 -0.355 1.00 0.00 C ATOM 377 O ALA B 27 3.074 -4.476 -0.728 1.00 0.00 O ATOM 378 CB ALA B 27 3.284 -2.447 1.792 1.00 0.00 C ATOM 0 H ALA B 27 2.407 -0.492 0.767 1.00 0.00 H new ATOM 0 HA ALA B 27 4.311 -2.368 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.694 -3.418 2.071 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.888 -1.656 2.237 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.259 -2.368 2.155 1.00 0.00 H new ATOM 384 N TYR B 28 1.186 -3.270 -0.439 1.00 0.00 N ATOM 385 CA TYR B 28 0.211 -4.282 -0.798 1.00 0.00 C ATOM 386 C TYR B 28 0.220 -4.563 -2.294 1.00 0.00 C ATOM 387 O TYR B 28 0.272 -5.716 -2.717 1.00 0.00 O ATOM 388 CB TYR B 28 -1.169 -3.764 -0.379 1.00 0.00 C ATOM 389 CG TYR B 28 -2.257 -4.820 -0.306 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.331 -5.681 0.804 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.196 -4.949 -1.345 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.303 -6.694 0.852 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.164 -5.967 -1.304 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.214 -6.844 -0.207 1.00 0.00 C ATOM 395 OH TYR B 28 -5.154 -7.831 -0.162 1.00 0.00 O ATOM 0 H TYR B 28 0.755 -2.366 -0.248 1.00 0.00 H new ATOM 0 HA TYR B 28 0.455 -5.216 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.080 -3.288 0.597 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.480 -2.992 -1.083 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.637 -5.563 1.623 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.173 -4.262 -2.178 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.350 -7.357 1.703 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -4.869 -6.075 -2.115 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.705 -7.796 -0.972 1.00 0.00 H new ATOM 405 N CYS B 29 0.130 -3.482 -3.072 1.00 0.00 N ATOM 406 CA CYS B 29 -0.104 -3.513 -4.506 1.00 0.00 C ATOM 407 C CYS B 29 0.762 -2.513 -5.280 1.00 0.00 C ATOM 408 O CYS B 29 0.726 -2.535 -6.509 1.00 0.00 O ATOM 409 CB CYS B 29 -1.594 -3.271 -4.761 1.00 0.00 C ATOM 410 SG CYS B 29 -2.148 -1.551 -4.638 1.00 0.00 S ATOM 0 H CYS B 29 0.222 -2.535 -2.704 1.00 0.00 H new ATOM 0 HA CYS B 29 0.188 -4.495 -4.878 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.837 -3.640 -5.757 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.166 -3.868 -4.051 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.777 -1.377 -3.514 1.00 0.00 H new ATOM 415 N LYS B 30 1.559 -1.684 -4.581 1.00 0.00 N ATOM 416 CA LYS B 30 2.533 -0.750 -5.156 1.00 0.00 C ATOM 417 C LYS B 30 1.998 -0.030 -6.400 1.00 0.00 C ATOM 418 O LYS B 30 2.598 -0.072 -7.473 1.00 0.00 O ATOM 419 CB LYS B 30 3.906 -1.426 -5.345 1.00 0.00 C ATOM 420 CG LYS B 30 3.903 -2.731 -6.148 1.00 0.00 C ATOM 421 CD LYS B 30 3.473 -3.971 -5.342 1.00 0.00 C ATOM 422 CE LYS B 30 4.625 -4.951 -5.090 1.00 0.00 C ATOM 423 NZ LYS B 30 5.656 -4.375 -4.211 1.00 0.00 N ATOM 0 H LYS B 30 1.538 -1.648 -3.562 1.00 0.00 H new ATOM 0 HA LYS B 30 2.695 0.053 -4.437 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.573 -0.719 -5.839 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.329 -1.628 -4.361 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.234 -2.617 -7.001 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.903 -2.901 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.060 -3.651 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.675 -4.486 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS B 30 4.233 -5.863 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS B 30 5.076 -5.233 -6.041 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 6.416 -5.070 -4.066 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 6.049 -3.519 -4.651 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 5.232 -4.129 -3.294 1.00 0.00 H new ATOM 437 N GLU B 31 0.846 0.628 -6.222 1.00 0.00 N ATOM 438 CA GLU B 31 0.081 1.293 -7.271 1.00 0.00 C ATOM 439 C GLU B 31 0.615 2.706 -7.561 1.00 0.00 C ATOM 440 O GLU B 31 1.819 2.948 -7.506 1.00 0.00 O ATOM 441 CB GLU B 31 -1.401 1.290 -6.868 1.00 0.00 C ATOM 442 CG GLU B 31 -2.349 1.246 -8.074 1.00 0.00 C ATOM 443 CD GLU B 31 -3.736 1.737 -7.678 1.00 0.00 C ATOM 444 OE1 GLU B 31 -3.891 2.976 -7.603 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.603 0.870 -7.434 1.00 0.00 O ATOM 0 H GLU B 31 0.408 0.712 -5.305 1.00 0.00 H new ATOM 0 HA GLU B 31 0.191 0.748 -8.209 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.596 0.430 -6.228 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.613 2.181 -6.278 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.953 1.866 -8.879 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.413 0.228 -8.458 1.00 0.00 H new ATOM 452 N LYS B 32 -0.294 3.630 -7.895 1.00 0.00 N ATOM 453 CA LYS B 32 -0.007 4.957 -8.411 1.00 0.00 C ATOM 454 C LYS B 32 0.316 5.943 -7.289 1.00 0.00 C ATOM 455 O LYS B 32 1.436 6.446 -7.227 1.00 0.00 O ATOM 456 CB LYS B 32 -1.221 5.437 -9.219 1.00 0.00 C ATOM 457 CG LYS B 32 -1.399 4.629 -10.512 1.00 0.00 C ATOM 458 CD LYS B 32 -2.801 4.807 -11.112 1.00 0.00 C ATOM 459 CE LYS B 32 -3.163 6.263 -11.433 1.00 0.00 C ATOM 460 NZ LYS B 32 -2.212 6.878 -12.375 1.00 0.00 N ATOM 0 H LYS B 32 -1.295 3.456 -7.805 1.00 0.00 H new ATOM 0 HA LYS B 32 0.875 4.907 -9.050 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -2.121 5.351 -8.610 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.101 6.493 -9.463 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -0.650 4.941 -11.240 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -1.224 3.573 -10.307 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -2.872 4.216 -12.025 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -3.537 4.406 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -4.167 6.301 -11.856 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -3.184 6.842 -10.510 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -2.515 7.850 -12.589 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -1.264 6.897 -11.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.185 6.322 -13.254 1.00 0.00 H new ATOM 474 N GLY B 33 -0.673 6.256 -6.438 1.00 0.00 N ATOM 475 CA GLY B 33 -0.559 7.338 -5.471 1.00 0.00 C ATOM 476 C GLY B 33 -1.390 7.101 -4.213 1.00 0.00 C ATOM 477 O GLY B 33 -2.239 7.920 -3.868 1.00 0.00 O ATOM 0 H GLY B 33 -1.566 5.764 -6.407 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.487 7.460 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.875 8.271 -5.938 1.00 0.00 H new ATOM 481 N HIS B 34 -1.117 5.993 -3.519 1.00 0.00 N ATOM 482 CA HIS B 34 -1.629 5.715 -2.183 1.00 0.00 C ATOM 483 C HIS B 34 -0.606 4.824 -1.467 1.00 0.00 C ATOM 484 O HIS B 34 0.474 4.580 -2.006 1.00 0.00 O ATOM 485 CB HIS B 34 -3.052 5.128 -2.230 1.00 0.00 C ATOM 486 CG HIS B 34 -3.124 3.719 -2.754 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.708 3.339 -3.941 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.684 2.544 -2.217 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.524 2.010 -4.035 1.00 0.00 C ATOM 490 NE2 HIS B 34 -2.896 1.424 -3.002 1.00 0.00 N ATOM 0 H HIS B 34 -0.520 5.250 -3.882 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.741 6.635 -1.610 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.476 5.152 -1.226 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.676 5.768 -2.854 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.183 3.942 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.205 2.492 -1.250 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -3.862 1.446 -4.892 1.00 0.00 H new ATOM 498 N TRP B 35 -0.930 4.346 -0.259 1.00 0.00 N ATOM 499 CA TRP B 35 -0.021 3.553 0.562 1.00 0.00 C ATOM 500 C TRP B 35 -0.736 2.355 1.185 1.00 0.00 C ATOM 501 O TRP B 35 -1.962 2.306 1.156 1.00 0.00 O ATOM 502 CB TRP B 35 0.561 4.475 1.629 1.00 0.00 C ATOM 503 CG TRP B 35 1.995 4.273 1.972 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.998 4.024 1.104 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.611 4.351 3.279 1.00 0.00 C ATOM 506 NE1 TRP B 35 4.195 3.959 1.780 1.00 0.00 N ATOM 507 CE2 TRP B 35 4.013 4.168 3.129 1.00 0.00 C ATOM 508 CE3 TRP B 35 2.120 4.598 4.574 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.890 4.213 4.217 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.988 4.651 5.673 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.370 4.470 5.494 1.00 0.00 C ATOM 0 H TRP B 35 -1.840 4.503 0.175 1.00 0.00 H new ATOM 0 HA TRP B 35 0.780 3.142 -0.053 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.432 5.505 1.297 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.027 4.357 2.539 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.879 3.895 0.038 1.00 0.00 H new ATOM 0 HE1 TRP B 35 5.098 3.780 1.340 1.00 0.00 H new ATOM 0 HE3 TRP B 35 1.061 4.749 4.723 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.949 4.053 4.077 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.593 4.832 6.662 1.00 0.00 H new ATOM 0 HH2 TRP B 35 5.035 4.529 6.343 1.00 0.00 H new ATOM 522 N ALA B 36 0.009 1.399 1.764 1.00 0.00 N ATOM 523 CA ALA B 36 -0.596 0.196 2.341 1.00 0.00 C ATOM 524 C ALA B 36 -1.655 0.547 3.387 1.00 0.00 C ATOM 525 O ALA B 36 -2.691 -0.112 3.455 1.00 0.00 O ATOM 526 CB ALA B 36 0.453 -0.762 2.909 1.00 0.00 C ATOM 0 H ALA B 36 1.025 1.439 1.843 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.096 -0.327 1.526 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.043 -1.639 3.326 1.00 0.00 H new ATOM 0 HB2 ALA B 36 1.131 -1.072 2.114 1.00 0.00 H new ATOM 0 HB3 ALA B 36 1.019 -0.259 3.693 1.00 0.00 H new ATOM 532 N LYS B 37 -1.421 1.621 4.154 1.00 0.00 N ATOM 533 CA LYS B 37 -2.384 2.187 5.084 1.00 0.00 C ATOM 534 C LYS B 37 -3.737 2.448 4.415 1.00 0.00 C ATOM 535 O LYS B 37 -4.784 2.068 4.937 1.00 0.00 O ATOM 536 CB LYS B 37 -1.844 3.497 5.665 1.00 0.00 C ATOM 537 CG LYS B 37 -0.670 3.223 6.608 1.00 0.00 C ATOM 538 CD LYS B 37 -0.223 4.467 7.386 1.00 0.00 C ATOM 539 CE LYS B 37 -1.276 4.966 8.381 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.738 6.044 9.229 1.00 0.00 N ATOM 0 H LYS B 37 -0.534 2.125 4.138 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.535 1.459 5.881 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.523 4.155 4.857 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.637 4.017 6.203 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -0.953 2.442 7.314 1.00 0.00 H new ATOM 0 HG3 LYS B 37 0.171 2.841 6.030 1.00 0.00 H new ATOM 0 HD2 LYS B 37 0.697 4.240 7.924 1.00 0.00 H new ATOM 0 HD3 LYS B 37 0.008 5.265 6.681 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -2.150 5.328 7.839 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.609 4.139 9.008 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -1.472 6.363 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 0.081 5.690 9.763 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.443 6.842 8.631 1.00 0.00 H new ATOM 554 N ASP B 38 -3.686 3.116 3.260 1.00 0.00 N ATOM 555 CA ASP B 38 -4.824 3.672 2.541 1.00 0.00 C ATOM 556 C ASP B 38 -5.287 2.760 1.401 1.00 0.00 C ATOM 557 O ASP B 38 -6.160 3.147 0.628 1.00 0.00 O ATOM 558 CB ASP B 38 -4.381 5.031 1.971 1.00 0.00 C ATOM 559 CG ASP B 38 -5.543 5.857 1.426 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.461 6.144 2.224 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.487 6.193 0.223 1.00 0.00 O ATOM 0 H ASP B 38 -2.803 3.290 2.781 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.667 3.775 3.224 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.874 5.598 2.752 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.655 4.866 1.175 1.00 0.00 H new ATOM 566 N CYS B 39 -4.707 1.559 1.272 1.00 0.00 N ATOM 567 CA CYS B 39 -4.903 0.730 0.103 1.00 0.00 C ATOM 568 C CYS B 39 -6.386 0.389 -0.119 1.00 0.00 C ATOM 569 O CYS B 39 -7.024 -0.152 0.784 1.00 0.00 O ATOM 570 CB CYS B 39 -4.054 -0.528 0.225 1.00 0.00 C ATOM 571 SG CYS B 39 -3.951 -1.486 -1.308 1.00 0.00 S ATOM 0 H CYS B 39 -4.095 1.148 1.977 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.583 1.291 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.048 -0.248 0.537 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.467 -1.160 1.011 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.618 -2.712 -1.032 1.00 0.00 H new ATOM 576 N PRO B 40 -6.943 0.717 -1.297 1.00 0.00 N ATOM 577 CA PRO B 40 -8.325 0.469 -1.662 1.00 0.00 C ATOM 578 C PRO B 40 -8.567 -0.980 -2.100 1.00 0.00 C ATOM 579 O PRO B 40 -9.681 -1.482 -1.955 1.00 0.00 O ATOM 580 CB PRO B 40 -8.611 1.467 -2.775 1.00 0.00 C ATOM 581 CG PRO B 40 -7.278 1.563 -3.509 1.00 0.00 C ATOM 582 CD PRO B 40 -6.275 1.435 -2.366 1.00 0.00 C ATOM 0 HA PRO B 40 -8.997 0.600 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.408 1.120 -3.432 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -8.923 2.433 -2.379 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.160 0.768 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.172 2.509 -4.040 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.384 0.899 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -5.949 2.418 -2.026 1.00 0.00 H new ATOM 590 N LYS B 41 -7.532 -1.640 -2.632 1.00 0.00 N ATOM 591 CA LYS B 41 -7.501 -3.006 -3.082 1.00 0.00 C ATOM 592 C LYS B 41 -7.549 -3.945 -1.874 1.00 0.00 C ATOM 593 O LYS B 41 -8.270 -4.940 -1.870 1.00 0.00 O ATOM 594 CB LYS B 41 -6.164 -3.140 -3.812 1.00 0.00 C ATOM 595 CG LYS B 41 -6.031 -2.328 -5.108 1.00 0.00 C ATOM 596 CD LYS B 41 -6.568 -3.097 -6.319 1.00 0.00 C ATOM 597 CE LYS B 41 -6.497 -2.263 -7.604 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.130 -1.797 -7.904 1.00 0.00 N ATOM 0 H LYS B 41 -6.630 -1.182 -2.762 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.345 -3.261 -3.723 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.367 -2.838 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.002 -4.192 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -6.573 -1.388 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -4.983 -2.076 -5.273 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.994 -4.015 -6.450 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.601 -3.391 -6.133 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.865 -2.858 -8.440 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -7.158 -1.401 -7.510 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.914 -1.977 -8.905 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -5.061 -0.777 -7.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.450 -2.308 -7.305 1.00 0.00 H new ATOM 612 N LYS B 42 -6.771 -3.591 -0.846 1.00 0.00 N ATOM 613 CA LYS B 42 -6.729 -4.209 0.467 1.00 0.00 C ATOM 614 C LYS B 42 -8.141 -4.213 1.075 1.00 0.00 C ATOM 615 O LYS B 42 -8.882 -3.260 0.846 1.00 0.00 O ATOM 616 CB LYS B 42 -5.748 -3.376 1.306 1.00 0.00 C ATOM 617 CG LYS B 42 -5.464 -3.885 2.717 1.00 0.00 C ATOM 618 CD LYS B 42 -4.528 -2.987 3.541 1.00 0.00 C ATOM 619 CE LYS B 42 -5.233 -1.831 4.274 1.00 0.00 C ATOM 620 NZ LYS B 42 -5.490 -0.660 3.417 1.00 0.00 N ATOM 0 H LYS B 42 -6.114 -2.814 -0.922 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.397 -5.246 0.427 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -4.802 -3.316 0.767 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.138 -2.361 1.380 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.409 -3.989 3.250 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.025 -4.881 2.649 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -4.008 -3.603 4.275 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -3.769 -2.571 2.879 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -6.180 -2.191 4.677 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.622 -1.523 5.122 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -5.856 0.121 3.997 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -4.605 -0.365 2.958 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -6.191 -0.909 2.690 1.00 0.00 H new