USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 153 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: A 21 CYS SG : rot 170:sc= -0.243 USER MOD Set 1.2: A 24 CYS SG : rot -49:sc= -1.49 USER MOD Set 1.3: A 42 CYS SG : rot -122:sc= 0.0466 USER MOD Set 1.4: A 45 CYS SG : rot 84:sc= -1.38 USER MOD Single : A 18 SER OG : rot 21:sc= 0.525 USER MOD Single : A 19 GLN : amide:sc= -0.0055 K(o=-0.0055,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0324 (180deg=-0.266) USER MOD Single : A 41 MET CE :methyl -157:sc= -3.99! (180deg=-5.51!) USER MOD Single : A 44 LYS NZ :NH3+ -163:sc= -0.0195 (180deg=-0.2) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.252 4.339 -5.345 1.00 0.00 N ATOM 250 CA SER A 18 -11.229 3.301 -5.306 1.00 0.00 C ATOM 251 C SER A 18 -10.534 3.172 -6.658 1.00 0.00 C ATOM 252 O SER A 18 -11.176 2.910 -7.675 1.00 0.00 O ATOM 253 CB SER A 18 -11.848 1.960 -4.908 1.00 0.00 C ATOM 254 OG SER A 18 -12.706 1.472 -5.926 1.00 0.00 O ATOM 0 HA SER A 18 -10.486 3.586 -4.561 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.058 1.234 -4.715 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.408 2.076 -3.980 1.00 0.00 H new ATOM 0 HG SER A 18 -12.481 1.902 -6.777 1.00 0.00 H new ATOM 260 N GLN A 19 -9.218 3.359 -6.659 1.00 0.00 N ATOM 261 CA GLN A 19 -8.435 3.264 -7.886 1.00 0.00 C ATOM 262 C GLN A 19 -7.520 2.045 -7.855 1.00 0.00 C ATOM 263 O GLN A 19 -7.006 1.667 -6.802 1.00 0.00 O ATOM 264 CB GLN A 19 -7.606 4.534 -8.086 1.00 0.00 C ATOM 265 CG GLN A 19 -7.045 4.679 -9.491 1.00 0.00 C ATOM 266 CD GLN A 19 -8.062 5.229 -10.472 1.00 0.00 C ATOM 267 OE1 GLN A 19 -9.264 5.220 -10.206 1.00 0.00 O ATOM 268 NE2 GLN A 19 -7.584 5.710 -11.613 1.00 0.00 N ATOM 0 H GLN A 19 -8.672 3.577 -5.825 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.127 3.155 -8.721 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.226 5.402 -7.860 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.782 4.536 -7.373 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.177 5.338 -9.465 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.697 3.707 -9.841 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.580 5.697 -11.791 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.221 6.093 -12.312 1.00 0.00 H new ATOM 277 N LYS A 20 -7.320 1.431 -9.017 1.00 0.00 N ATOM 278 CA LYS A 20 -6.467 0.254 -9.124 1.00 0.00 C ATOM 279 C LYS A 20 -5.036 0.650 -9.477 1.00 0.00 C ATOM 280 O LYS A 20 -4.762 1.100 -10.590 1.00 0.00 O ATOM 281 CB LYS A 20 -7.017 -0.706 -10.182 1.00 0.00 C ATOM 282 CG LYS A 20 -6.265 -2.023 -10.257 1.00 0.00 C ATOM 283 CD LYS A 20 -6.517 -2.734 -11.576 1.00 0.00 C ATOM 284 CE LYS A 20 -5.729 -4.032 -11.669 1.00 0.00 C ATOM 285 NZ LYS A 20 -5.670 -4.546 -13.065 1.00 0.00 N ATOM 0 H LYS A 20 -7.738 1.730 -9.898 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.459 -0.247 -8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.066 -0.908 -9.967 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.979 -0.220 -11.157 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.197 -1.840 -10.139 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.571 -2.666 -9.432 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.581 -2.945 -11.679 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.240 -2.079 -12.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.717 -3.870 -11.299 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.188 -4.782 -11.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.125 -5.431 -13.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.635 -4.725 -13.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.209 -3.841 -13.675 1.00 0.00 H new ATOM 299 N CYS A 21 -4.127 0.478 -8.523 1.00 0.00 N ATOM 300 CA CYS A 21 -2.725 0.816 -8.733 1.00 0.00 C ATOM 301 C CYS A 21 -2.224 0.260 -10.063 1.00 0.00 C ATOM 302 O CYS A 21 -2.819 -0.658 -10.627 1.00 0.00 O ATOM 303 CB CYS A 21 -1.870 0.272 -7.586 1.00 0.00 C ATOM 304 SG CYS A 21 -0.123 0.782 -7.654 1.00 0.00 S ATOM 0 H CYS A 21 -4.337 0.106 -7.597 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.639 1.902 -8.758 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.297 0.603 -6.640 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.920 -0.817 -7.595 1.00 0.00 H new ATOM 0 HG CYS A 21 0.468 0.457 -6.543 1.00 0.00 H new ATOM 309 N SER A 22 -1.126 0.823 -10.557 1.00 0.00 N ATOM 310 CA SER A 22 -0.547 0.386 -11.822 1.00 0.00 C ATOM 311 C SER A 22 0.790 -0.313 -11.595 1.00 0.00 C ATOM 312 O SER A 22 1.230 -1.120 -12.414 1.00 0.00 O ATOM 313 CB SER A 22 -0.358 1.580 -12.760 1.00 0.00 C ATOM 314 OG SER A 22 -1.564 1.896 -13.433 1.00 0.00 O ATOM 0 H SER A 22 -0.620 1.582 -10.101 1.00 0.00 H new ATOM 0 HA SER A 22 -1.235 -0.324 -12.282 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.019 2.445 -12.189 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.420 1.354 -13.489 1.00 0.00 H new ATOM 0 HG SER A 22 -1.417 2.663 -14.025 1.00 0.00 H new ATOM 320 N LYS A 23 1.433 0.002 -10.475 1.00 0.00 N ATOM 321 CA LYS A 23 2.719 -0.595 -10.137 1.00 0.00 C ATOM 322 C LYS A 23 2.542 -2.033 -9.658 1.00 0.00 C ATOM 323 O LYS A 23 3.064 -2.968 -10.265 1.00 0.00 O ATOM 324 CB LYS A 23 3.419 0.231 -9.056 1.00 0.00 C ATOM 325 CG LYS A 23 4.702 -0.400 -8.543 1.00 0.00 C ATOM 326 CD LYS A 23 5.904 0.032 -9.367 1.00 0.00 C ATOM 327 CE LYS A 23 7.211 -0.324 -8.674 1.00 0.00 C ATOM 328 NZ LYS A 23 7.428 0.491 -7.447 1.00 0.00 N ATOM 0 H LYS A 23 1.084 0.668 -9.786 1.00 0.00 H new ATOM 0 HA LYS A 23 3.335 -0.603 -11.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.645 1.220 -9.455 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.735 0.374 -8.220 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.855 -0.120 -7.501 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.611 -1.486 -8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.867 -0.447 -10.345 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.862 1.108 -9.537 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.206 -1.382 -8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.041 -0.171 -9.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.428 0.437 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.175 1.481 -7.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.832 0.125 -6.677 1.00 0.00 H new ATOM 342 N CYS A 24 1.802 -2.202 -8.567 1.00 0.00 N ATOM 343 CA CYS A 24 1.555 -3.525 -8.008 1.00 0.00 C ATOM 344 C CYS A 24 0.202 -4.064 -8.462 1.00 0.00 C ATOM 345 O CYS A 24 0.071 -5.241 -8.796 1.00 0.00 O ATOM 346 CB CYS A 24 1.609 -3.473 -6.479 1.00 0.00 C ATOM 347 SG CYS A 24 0.188 -2.628 -5.714 1.00 0.00 S ATOM 0 H CYS A 24 1.363 -1.438 -8.053 1.00 0.00 H new ATOM 0 HA CYS A 24 2.333 -4.196 -8.370 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.664 -4.491 -6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.526 -2.967 -6.175 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.009 -1.488 -6.306 1.00 0.00 H new ATOM 352 N GLY A 25 -0.803 -3.193 -8.472 1.00 0.00 N ATOM 353 CA GLY A 25 -2.133 -3.600 -8.887 1.00 0.00 C ATOM 354 C GLY A 25 -3.063 -3.828 -7.712 1.00 0.00 C ATOM 355 O GLY A 25 -3.960 -4.669 -7.776 1.00 0.00 O ATOM 0 H GLY A 25 -0.720 -2.213 -8.200 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.557 -2.836 -9.539 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.063 -4.516 -9.474 1.00 0.00 H new ATOM 359 N ILE A 26 -2.848 -3.078 -6.636 1.00 0.00 N ATOM 360 CA ILE A 26 -3.674 -3.204 -5.442 1.00 0.00 C ATOM 361 C ILE A 26 -4.814 -2.191 -5.453 1.00 0.00 C ATOM 362 O ILE A 26 -4.769 -1.199 -6.181 1.00 0.00 O ATOM 363 CB ILE A 26 -2.843 -3.010 -4.160 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.623 -3.506 -2.940 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.462 -1.546 -3.992 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.806 -3.525 -1.667 1.00 0.00 C ATOM 0 H ILE A 26 -2.110 -2.378 -6.567 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.087 -4.213 -5.449 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.928 -3.596 -4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.495 -2.869 -2.793 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.993 -4.512 -3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.875 -1.425 -3.082 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.872 -1.223 -4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.366 -0.940 -3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.423 -3.887 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.948 -4.185 -1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.458 -2.517 -1.443 1.00 0.00 H new ATOM 378 N ILE A 27 -5.834 -2.448 -4.641 1.00 0.00 N ATOM 379 CA ILE A 27 -6.985 -1.557 -4.555 1.00 0.00 C ATOM 380 C ILE A 27 -6.825 -0.561 -3.412 1.00 0.00 C ATOM 381 O ILE A 27 -6.701 -0.948 -2.250 1.00 0.00 O ATOM 382 CB ILE A 27 -8.293 -2.345 -4.356 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.525 -3.295 -5.532 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.467 -1.390 -4.199 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.735 -2.585 -6.851 1.00 0.00 C ATOM 0 H ILE A 27 -5.887 -3.266 -4.033 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.037 -1.016 -5.500 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.208 -2.938 -3.446 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.670 -3.965 -5.621 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.395 -3.916 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.385 -1.961 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.302 -0.750 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.556 -0.773 -5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.893 -3.321 -7.639 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.608 -1.936 -6.780 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.855 -1.986 -7.086 1.00 0.00 H new ATOM 397 N PHE A 28 -6.830 0.725 -3.749 1.00 0.00 N ATOM 398 CA PHE A 28 -6.687 1.777 -2.750 1.00 0.00 C ATOM 399 C PHE A 28 -7.590 2.964 -3.077 1.00 0.00 C ATOM 400 O PHE A 28 -8.031 3.126 -4.215 1.00 0.00 O ATOM 401 CB PHE A 28 -5.230 2.238 -2.669 1.00 0.00 C ATOM 402 CG PHE A 28 -4.789 3.043 -3.857 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.414 2.417 -5.035 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.748 4.427 -3.796 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.008 3.156 -6.130 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.343 5.171 -4.888 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.971 4.534 -6.056 1.00 0.00 C ATOM 0 H PHE A 28 -6.932 1.063 -4.706 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.987 1.370 -1.784 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.096 2.834 -1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.586 1.364 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.439 1.339 -5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.036 4.930 -2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.720 2.656 -7.043 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.317 6.249 -4.828 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.652 5.113 -6.910 1.00 0.00 H new ATOM 417 N ILE A 29 -7.860 3.789 -2.071 1.00 0.00 N ATOM 418 CA ILE A 29 -8.709 4.960 -2.251 1.00 0.00 C ATOM 419 C ILE A 29 -7.877 6.200 -2.561 1.00 0.00 C ATOM 420 O ILE A 29 -6.864 6.458 -1.911 1.00 0.00 O ATOM 421 CB ILE A 29 -9.567 5.231 -1.002 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.397 3.994 -0.649 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.470 6.434 -1.230 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.482 3.687 -1.658 1.00 0.00 C ATOM 0 H ILE A 29 -7.503 3.668 -1.123 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.366 4.746 -3.094 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.905 5.452 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.734 3.133 -0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.853 4.140 0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.070 6.613 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.860 7.313 -1.439 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.128 6.240 -2.077 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.030 2.798 -1.344 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.168 4.532 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.031 3.509 -2.634 1.00 0.00 H new ATOM 623 N PRO A 40 -1.717 5.973 -11.213 1.00 0.00 N ATOM 624 CA PRO A 40 -2.134 5.662 -9.842 1.00 0.00 C ATOM 625 C PRO A 40 -1.122 4.784 -9.114 1.00 0.00 C ATOM 626 O PRO A 40 -0.722 3.734 -9.616 1.00 0.00 O ATOM 627 CB PRO A 40 -3.453 4.910 -10.034 1.00 0.00 C ATOM 628 CG PRO A 40 -3.358 4.321 -11.400 1.00 0.00 C ATOM 629 CD PRO A 40 -2.557 5.297 -12.216 1.00 0.00 C ATOM 0 HA PRO A 40 -2.224 6.560 -9.230 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.581 4.136 -9.277 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.307 5.582 -9.951 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.873 3.345 -11.372 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.348 4.172 -11.831 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.954 4.791 -12.970 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.199 6.002 -12.743 1.00 0.00 H new ATOM 637 N MET A 41 -0.712 5.221 -7.927 1.00 0.00 N ATOM 638 CA MET A 41 0.252 4.473 -7.129 1.00 0.00 C ATOM 639 C MET A 41 -0.191 4.397 -5.672 1.00 0.00 C ATOM 640 O MET A 41 -0.367 5.422 -5.012 1.00 0.00 O ATOM 641 CB MET A 41 1.635 5.123 -7.221 1.00 0.00 C ATOM 642 CG MET A 41 2.366 4.814 -8.518 1.00 0.00 C ATOM 643 SD MET A 41 4.157 4.938 -8.351 1.00 0.00 S ATOM 644 CE MET A 41 4.639 3.232 -8.606 1.00 0.00 C ATOM 0 H MET A 41 -1.032 6.089 -7.497 1.00 0.00 H new ATOM 0 HA MET A 41 0.307 3.460 -7.526 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.527 6.203 -7.123 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.243 4.786 -6.381 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.104 3.809 -8.848 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.029 5.502 -9.294 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.613 3.057 -8.148 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.900 2.573 -8.150 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.698 3.027 -9.675 1.00 0.00 H new ATOM 654 N CYS A 42 -0.369 3.178 -5.175 1.00 0.00 N ATOM 655 CA CYS A 42 -0.793 2.967 -3.796 1.00 0.00 C ATOM 656 C CYS A 42 0.302 3.391 -2.821 1.00 0.00 C ATOM 657 O CYS A 42 1.488 3.194 -3.080 1.00 0.00 O ATOM 658 CB CYS A 42 -1.152 1.498 -3.569 1.00 0.00 C ATOM 659 SG CYS A 42 0.264 0.358 -3.692 1.00 0.00 S ATOM 0 H CYS A 42 -0.226 2.320 -5.707 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.675 3.581 -3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.604 1.394 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.907 1.203 -4.298 1.00 0.00 H new ATOM 0 HG CYS A 42 0.026 -0.533 -4.609 1.00 0.00 H new ATOM 664 N GLU A 43 -0.107 3.974 -1.698 1.00 0.00 N ATOM 665 CA GLU A 43 0.839 4.425 -0.684 1.00 0.00 C ATOM 666 C GLU A 43 2.051 3.500 -0.620 1.00 0.00 C ATOM 667 O GLU A 43 3.195 3.956 -0.602 1.00 0.00 O ATOM 668 CB GLU A 43 0.161 4.490 0.686 1.00 0.00 C ATOM 669 CG GLU A 43 -1.078 5.370 0.711 1.00 0.00 C ATOM 670 CD GLU A 43 -0.799 6.784 0.238 1.00 0.00 C ATOM 671 OE1 GLU A 43 0.178 7.390 0.724 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.559 7.283 -0.618 1.00 0.00 O ATOM 0 H GLU A 43 -1.086 4.145 -1.468 1.00 0.00 H new ATOM 0 HA GLU A 43 1.179 5.423 -0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.114 3.481 0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.876 4.863 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.848 4.925 0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.476 5.402 1.725 1.00 0.00 H new ATOM 679 N LYS A 44 1.792 2.198 -0.586 1.00 0.00 N ATOM 680 CA LYS A 44 2.860 1.206 -0.525 1.00 0.00 C ATOM 681 C LYS A 44 3.893 1.452 -1.619 1.00 0.00 C ATOM 682 O LYS A 44 5.097 1.467 -1.359 1.00 0.00 O ATOM 683 CB LYS A 44 2.282 -0.204 -0.661 1.00 0.00 C ATOM 684 CG LYS A 44 3.334 -1.299 -0.612 1.00 0.00 C ATOM 685 CD LYS A 44 2.701 -2.674 -0.473 1.00 0.00 C ATOM 686 CE LYS A 44 2.275 -2.949 0.962 1.00 0.00 C ATOM 687 NZ LYS A 44 3.446 -3.154 1.858 1.00 0.00 N ATOM 0 H LYS A 44 0.851 1.804 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 44 3.353 1.298 0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.559 -0.370 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.738 -0.276 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.938 -1.265 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.007 -1.121 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.835 -2.745 -1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.410 -3.436 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.678 -2.115 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.638 -3.833 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.134 -3.614 2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.146 -3.757 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.877 -2.234 2.082 1.00 0.00 H new ATOM 701 N CYS A 45 3.417 1.645 -2.844 1.00 0.00 N ATOM 702 CA CYS A 45 4.299 1.891 -3.979 1.00 0.00 C ATOM 703 C CYS A 45 4.873 3.304 -3.925 1.00 0.00 C ATOM 704 O CYS A 45 6.061 3.512 -4.172 1.00 0.00 O ATOM 705 CB CYS A 45 3.543 1.685 -5.293 1.00 0.00 C ATOM 706 SG CYS A 45 3.083 -0.046 -5.623 1.00 0.00 S ATOM 0 H CYS A 45 2.424 1.636 -3.077 1.00 0.00 H new ATOM 0 HA CYS A 45 5.124 1.180 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.639 2.294 -5.279 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.159 2.049 -6.115 1.00 0.00 H new ATOM 0 HG CYS A 45 1.969 -0.323 -5.013 1.00 0.00 H new ATOM 711 N ARG A 46 4.020 4.271 -3.601 1.00 0.00 N ATOM 712 CA ARG A 46 4.442 5.664 -3.516 1.00 0.00 C ATOM 713 C ARG A 46 5.874 5.768 -2.999 1.00 0.00 C ATOM 714 O ARG A 46 6.728 6.396 -3.626 1.00 0.00 O ATOM 715 CB ARG A 46 3.500 6.449 -2.601 1.00 0.00 C ATOM 716 CG ARG A 46 2.240 6.935 -3.297 1.00 0.00 C ATOM 717 CD ARG A 46 1.645 8.144 -2.591 1.00 0.00 C ATOM 718 NE ARG A 46 0.373 8.551 -3.182 1.00 0.00 N ATOM 719 CZ ARG A 46 -0.110 9.786 -3.108 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.570 10.730 -2.472 1.00 0.00 N ATOM 721 NH2 ARG A 46 -1.275 10.080 -3.671 1.00 0.00 N ATOM 0 H ARG A 46 3.034 4.115 -3.393 1.00 0.00 H new ATOM 0 HA ARG A 46 4.404 6.091 -4.518 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.219 5.819 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.034 7.308 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.470 7.193 -4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.505 6.130 -3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.497 7.912 -1.536 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.349 8.975 -2.639 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.174 7.848 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.466 10.508 -2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.197 11.678 -2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.801 9.357 -4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.644 11.029 -3.613 1.00 0.00 H new