USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=7 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 177:sc= -0.939 USER MOD Set 1.2: A 24 CYS SG : rot -49:sc= -2.05! USER MOD Set 1.3: A 42 CYS SG : rot -114:sc= -0.315 USER MOD Set 1.4: A 45 CYS SG : rot 84:sc= -1.18 USER MOD Single : A 18 SER OG : rot 23:sc= 0.445 USER MOD Single : A 19 GLN : amide:sc= 0.0164 K(o=0.016,f=-4.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -1.05 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -119:sc= -1.23 (180deg=-4.07) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.464 4.241 -5.608 1.00 0.00 N ATOM 250 CA SER A 18 -11.340 3.320 -5.481 1.00 0.00 C ATOM 251 C SER A 18 -10.600 3.181 -6.808 1.00 0.00 C ATOM 252 O SER A 18 -11.205 2.896 -7.841 1.00 0.00 O ATOM 253 CB SER A 18 -11.828 1.949 -5.009 1.00 0.00 C ATOM 254 OG SER A 18 -12.608 1.314 -6.008 1.00 0.00 O ATOM 0 HA SER A 18 -10.650 3.726 -4.741 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.973 1.322 -4.757 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.418 2.063 -4.100 1.00 0.00 H new ATOM 0 HG SER A 18 -12.382 1.687 -6.886 1.00 0.00 H new ATOM 260 N GLN A 19 -9.287 3.383 -6.769 1.00 0.00 N ATOM 261 CA GLN A 19 -8.463 3.280 -7.968 1.00 0.00 C ATOM 262 C GLN A 19 -7.541 2.068 -7.894 1.00 0.00 C ATOM 263 O GLN A 19 -6.993 1.755 -6.837 1.00 0.00 O ATOM 264 CB GLN A 19 -7.636 4.554 -8.155 1.00 0.00 C ATOM 265 CG GLN A 19 -6.780 4.544 -9.411 1.00 0.00 C ATOM 266 CD GLN A 19 -7.606 4.527 -10.681 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.114 3.483 -11.091 1.00 0.00 O ATOM 268 NE2 GLN A 19 -7.747 5.687 -11.312 1.00 0.00 N ATOM 0 H GLN A 19 -8.771 3.619 -5.921 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.126 3.156 -8.824 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.308 5.412 -8.190 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.991 4.689 -7.287 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.135 5.423 -9.413 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.128 3.671 -9.395 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.309 6.528 -10.937 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.294 5.737 -12.172 1.00 0.00 H new ATOM 277 N LYS A 20 -7.375 1.387 -9.023 1.00 0.00 N ATOM 278 CA LYS A 20 -6.520 0.208 -9.087 1.00 0.00 C ATOM 279 C LYS A 20 -5.090 0.593 -9.454 1.00 0.00 C ATOM 280 O LYS A 20 -4.810 0.963 -10.595 1.00 0.00 O ATOM 281 CB LYS A 20 -7.068 -0.791 -10.108 1.00 0.00 C ATOM 282 CG LYS A 20 -6.259 -2.073 -10.200 1.00 0.00 C ATOM 283 CD LYS A 20 -6.702 -2.929 -11.374 1.00 0.00 C ATOM 284 CE LYS A 20 -5.896 -4.216 -11.461 1.00 0.00 C ATOM 285 NZ LYS A 20 -5.971 -4.827 -12.818 1.00 0.00 N ATOM 0 H LYS A 20 -7.822 1.632 -9.907 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.512 -0.258 -8.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.097 -1.039 -9.845 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.095 -0.317 -11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.202 -1.830 -10.304 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.366 -2.639 -9.275 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.761 -3.168 -11.273 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.590 -2.365 -12.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.855 -4.010 -11.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.266 -4.927 -10.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.409 -5.702 -12.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.962 -5.047 -13.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.595 -4.159 -13.521 1.00 0.00 H new ATOM 299 N CYS A 21 -4.189 0.503 -8.482 1.00 0.00 N ATOM 300 CA CYS A 21 -2.788 0.840 -8.703 1.00 0.00 C ATOM 301 C CYS A 21 -2.257 0.161 -9.962 1.00 0.00 C ATOM 302 O CYS A 21 -2.737 -0.902 -10.356 1.00 0.00 O ATOM 303 CB CYS A 21 -1.946 0.429 -7.494 1.00 0.00 C ATOM 304 SG CYS A 21 -0.166 0.768 -7.678 1.00 0.00 S ATOM 0 H CYS A 21 -4.404 0.199 -7.532 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.717 1.919 -8.837 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.315 0.953 -6.612 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.085 -0.637 -7.313 1.00 0.00 H new ATOM 0 HG CYS A 21 0.453 0.447 -6.581 1.00 0.00 H new ATOM 309 N SER A 22 -1.262 0.781 -10.588 1.00 0.00 N ATOM 310 CA SER A 22 -0.667 0.239 -11.804 1.00 0.00 C ATOM 311 C SER A 22 0.706 -0.361 -11.516 1.00 0.00 C ATOM 312 O SER A 22 1.152 -1.280 -12.203 1.00 0.00 O ATOM 313 CB SER A 22 -0.546 1.330 -12.868 1.00 0.00 C ATOM 314 OG SER A 22 -1.823 1.723 -13.343 1.00 0.00 O ATOM 0 H SER A 22 -0.851 1.660 -10.273 1.00 0.00 H new ATOM 0 HA SER A 22 -1.319 -0.551 -12.177 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.028 2.194 -12.451 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.059 0.967 -13.699 1.00 0.00 H new ATOM 0 HG SER A 22 -1.719 2.423 -14.021 1.00 0.00 H new ATOM 320 N LYS A 23 1.372 0.166 -10.494 1.00 0.00 N ATOM 321 CA LYS A 23 2.694 -0.316 -10.112 1.00 0.00 C ATOM 322 C LYS A 23 2.625 -1.755 -9.612 1.00 0.00 C ATOM 323 O LYS A 23 3.346 -2.627 -10.098 1.00 0.00 O ATOM 324 CB LYS A 23 3.294 0.584 -9.029 1.00 0.00 C ATOM 325 CG LYS A 23 4.530 -0.002 -8.368 1.00 0.00 C ATOM 326 CD LYS A 23 5.768 0.194 -9.228 1.00 0.00 C ATOM 327 CE LYS A 23 5.995 -0.989 -10.156 1.00 0.00 C ATOM 328 NZ LYS A 23 6.993 -0.678 -11.217 1.00 0.00 N ATOM 0 H LYS A 23 1.018 0.927 -9.915 1.00 0.00 H new ATOM 0 HA LYS A 23 3.333 -0.287 -10.995 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.550 1.548 -9.470 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.539 0.773 -8.266 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.682 0.469 -7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.377 -1.066 -8.186 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.662 1.105 -9.817 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.640 0.328 -8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.337 -1.846 -9.575 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.050 -1.274 -10.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.120 -1.509 -11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.655 0.123 -11.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.902 -0.430 -10.777 1.00 0.00 H new ATOM 342 N CYS A 24 1.753 -1.997 -8.640 1.00 0.00 N ATOM 343 CA CYS A 24 1.588 -3.331 -8.074 1.00 0.00 C ATOM 344 C CYS A 24 0.264 -3.949 -8.515 1.00 0.00 C ATOM 345 O CYS A 24 0.210 -5.115 -8.903 1.00 0.00 O ATOM 346 CB CYS A 24 1.652 -3.272 -6.547 1.00 0.00 C ATOM 347 SG CYS A 24 0.165 -2.565 -5.767 1.00 0.00 S ATOM 0 H CYS A 24 1.149 -1.286 -8.227 1.00 0.00 H new ATOM 0 HA CYS A 24 2.401 -3.957 -8.441 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.807 -4.280 -6.161 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.519 -2.681 -6.253 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.148 -1.451 -6.359 1.00 0.00 H new ATOM 352 N GLY A 25 -0.802 -3.158 -8.452 1.00 0.00 N ATOM 353 CA GLY A 25 -2.111 -3.644 -8.848 1.00 0.00 C ATOM 354 C GLY A 25 -3.024 -3.883 -7.661 1.00 0.00 C ATOM 355 O GLY A 25 -3.871 -4.776 -7.692 1.00 0.00 O ATOM 0 H GLY A 25 -0.783 -2.189 -8.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.575 -2.922 -9.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.997 -4.573 -9.407 1.00 0.00 H new ATOM 359 N ILE A 26 -2.850 -3.085 -6.613 1.00 0.00 N ATOM 360 CA ILE A 26 -3.665 -3.215 -5.411 1.00 0.00 C ATOM 361 C ILE A 26 -4.795 -2.191 -5.400 1.00 0.00 C ATOM 362 O ILE A 26 -4.726 -1.169 -6.082 1.00 0.00 O ATOM 363 CB ILE A 26 -2.818 -3.043 -4.136 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.574 -3.582 -2.920 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.454 -1.580 -3.936 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.784 -3.499 -1.632 1.00 0.00 C ATOM 0 H ILE A 26 -2.152 -2.342 -6.572 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.089 -4.219 -5.423 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.896 -3.614 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.503 -3.024 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.847 -4.621 -3.103 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.856 -1.474 -3.031 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.881 -1.227 -4.793 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.364 -0.988 -3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.381 -3.898 -0.812 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.867 -4.080 -1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.534 -2.458 -1.425 1.00 0.00 H new ATOM 378 N ILE A 27 -5.832 -2.473 -4.619 1.00 0.00 N ATOM 379 CA ILE A 27 -6.976 -1.575 -4.516 1.00 0.00 C ATOM 380 C ILE A 27 -6.813 -0.609 -3.347 1.00 0.00 C ATOM 381 O ILE A 27 -6.613 -1.027 -2.206 1.00 0.00 O ATOM 382 CB ILE A 27 -8.292 -2.357 -4.342 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.508 -3.303 -5.525 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.464 -1.397 -4.203 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.650 -2.589 -6.852 1.00 0.00 C ATOM 0 H ILE A 27 -5.904 -3.316 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.019 -1.011 -5.447 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.226 -2.953 -3.432 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.669 -3.997 -5.583 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.403 -3.899 -5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.387 -1.964 -4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.311 -0.760 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.535 -0.777 -5.097 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.800 -3.322 -7.645 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.506 -1.916 -6.813 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.746 -2.015 -7.055 1.00 0.00 H new ATOM 397 N PHE A 28 -6.903 0.684 -3.638 1.00 0.00 N ATOM 398 CA PHE A 28 -6.767 1.710 -2.611 1.00 0.00 C ATOM 399 C PHE A 28 -7.711 2.878 -2.881 1.00 0.00 C ATOM 400 O PHE A 28 -8.049 3.164 -4.030 1.00 0.00 O ATOM 401 CB PHE A 28 -5.323 2.211 -2.549 1.00 0.00 C ATOM 402 CG PHE A 28 -4.927 3.049 -3.732 1.00 0.00 C ATOM 403 CD1 PHE A 28 -5.274 4.389 -3.795 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.209 2.496 -4.780 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.912 5.161 -4.883 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.844 3.264 -5.870 1.00 0.00 C ATOM 407 CZ PHE A 28 -4.195 4.598 -5.920 1.00 0.00 C ATOM 0 H PHE A 28 -7.070 1.046 -4.577 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.032 1.266 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.188 2.795 -1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.652 1.354 -2.480 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.833 4.835 -2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.931 1.453 -4.745 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -5.190 6.204 -4.922 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.285 2.821 -6.681 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.909 5.201 -6.769 1.00 0.00 H new ATOM 417 N ILE A 29 -8.133 3.549 -1.814 1.00 0.00 N ATOM 418 CA ILE A 29 -9.037 4.686 -1.935 1.00 0.00 C ATOM 419 C ILE A 29 -8.273 5.963 -2.268 1.00 0.00 C ATOM 420 O ILE A 29 -7.349 6.349 -1.553 1.00 0.00 O ATOM 421 CB ILE A 29 -9.842 4.905 -0.641 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.597 3.629 -0.261 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.809 6.068 -0.809 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.694 3.263 -1.236 1.00 0.00 C ATOM 0 H ILE A 29 -7.863 3.325 -0.856 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.726 4.456 -2.747 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.148 5.147 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.889 2.803 -0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.031 3.755 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.371 6.210 0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.250 6.976 -1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.499 5.852 -1.624 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.186 2.349 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.424 4.071 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.264 3.105 -2.225 1.00 0.00 H new ATOM 623 N PRO A 40 -1.240 6.194 -11.278 1.00 0.00 N ATOM 624 CA PRO A 40 -1.967 5.619 -10.142 1.00 0.00 C ATOM 625 C PRO A 40 -1.106 4.661 -9.327 1.00 0.00 C ATOM 626 O PRO A 40 -1.010 3.476 -9.642 1.00 0.00 O ATOM 627 CB PRO A 40 -3.123 4.866 -10.805 1.00 0.00 C ATOM 628 CG PRO A 40 -2.629 4.544 -12.174 1.00 0.00 C ATOM 629 CD PRO A 40 -1.731 5.684 -12.569 1.00 0.00 C ATOM 0 HA PRO A 40 -2.288 6.384 -9.435 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.375 3.961 -10.252 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.024 5.478 -10.843 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.086 3.599 -12.181 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.458 4.440 -12.874 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.913 5.349 -13.206 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.274 6.450 -13.123 1.00 0.00 H new ATOM 637 N MET A 41 -0.480 5.183 -8.276 1.00 0.00 N ATOM 638 CA MET A 41 0.373 4.372 -7.415 1.00 0.00 C ATOM 639 C MET A 41 -0.097 4.441 -5.965 1.00 0.00 C ATOM 640 O MET A 41 -0.278 5.526 -5.411 1.00 0.00 O ATOM 641 CB MET A 41 1.826 4.839 -7.515 1.00 0.00 C ATOM 642 CG MET A 41 2.570 4.258 -8.706 1.00 0.00 C ATOM 643 SD MET A 41 4.267 4.857 -8.824 1.00 0.00 S ATOM 644 CE MET A 41 5.160 3.498 -8.074 1.00 0.00 C ATOM 0 H MET A 41 -0.548 6.163 -8.001 1.00 0.00 H new ATOM 0 HA MET A 41 0.308 3.337 -7.751 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.846 5.927 -7.580 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.351 4.565 -6.600 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.577 3.171 -8.630 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.035 4.510 -9.622 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.689 3.854 -7.190 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.458 2.716 -7.786 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.878 3.096 -8.789 1.00 0.00 H new ATOM 654 N CYS A 42 -0.294 3.277 -5.356 1.00 0.00 N ATOM 655 CA CYS A 42 -0.744 3.204 -3.971 1.00 0.00 C ATOM 656 C CYS A 42 0.358 3.657 -3.017 1.00 0.00 C ATOM 657 O CYS A 42 1.544 3.496 -3.302 1.00 0.00 O ATOM 658 CB CYS A 42 -1.176 1.777 -3.627 1.00 0.00 C ATOM 659 SG CYS A 42 0.175 0.557 -3.685 1.00 0.00 S ATOM 0 H CYS A 42 -0.149 2.370 -5.800 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.598 3.872 -3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.613 1.772 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.959 1.469 -4.320 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.044 -0.288 -4.649 1.00 0.00 H new ATOM 664 N GLU A 43 -0.045 4.224 -1.884 1.00 0.00 N ATOM 665 CA GLU A 43 0.908 4.701 -0.889 1.00 0.00 C ATOM 666 C GLU A 43 1.996 3.662 -0.636 1.00 0.00 C ATOM 667 O GLU A 43 3.155 4.004 -0.401 1.00 0.00 O ATOM 668 CB GLU A 43 0.189 5.032 0.421 1.00 0.00 C ATOM 669 CG GLU A 43 -0.463 3.828 1.078 1.00 0.00 C ATOM 670 CD GLU A 43 -1.683 3.339 0.321 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.407 4.183 -0.246 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.913 2.112 0.297 1.00 0.00 O ATOM 0 H GLU A 43 -1.024 4.364 -1.633 1.00 0.00 H new ATOM 0 HA GLU A 43 1.377 5.606 -1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.903 5.472 1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.573 5.787 0.227 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.264 3.019 1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.752 4.087 2.097 1.00 0.00 H new ATOM 679 N LYS A 44 1.614 2.390 -0.685 1.00 0.00 N ATOM 680 CA LYS A 44 2.556 1.299 -0.462 1.00 0.00 C ATOM 681 C LYS A 44 3.666 1.317 -1.507 1.00 0.00 C ATOM 682 O LYS A 44 4.822 1.020 -1.204 1.00 0.00 O ATOM 683 CB LYS A 44 1.827 -0.046 -0.499 1.00 0.00 C ATOM 684 CG LYS A 44 2.734 -1.237 -0.242 1.00 0.00 C ATOM 685 CD LYS A 44 1.946 -2.447 0.228 1.00 0.00 C ATOM 686 CE LYS A 44 2.732 -3.735 0.033 1.00 0.00 C ATOM 687 NZ LYS A 44 2.563 -4.285 -1.340 1.00 0.00 N ATOM 0 H LYS A 44 0.658 2.089 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 44 3.006 1.435 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.031 -0.039 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.352 -0.165 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.276 -1.486 -1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.479 -0.973 0.509 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.692 -2.330 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.006 -2.506 -0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.789 -3.547 0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.404 -4.475 0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.114 -5.162 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.557 -4.488 -1.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.899 -3.590 -2.036 1.00 0.00 H new ATOM 701 N CYS A 45 3.309 1.667 -2.738 1.00 0.00 N ATOM 702 CA CYS A 45 4.275 1.725 -3.828 1.00 0.00 C ATOM 703 C CYS A 45 5.003 3.066 -3.839 1.00 0.00 C ATOM 704 O CYS A 45 6.160 3.152 -4.252 1.00 0.00 O ATOM 705 CB CYS A 45 3.575 1.501 -5.170 1.00 0.00 C ATOM 706 SG CYS A 45 3.015 -0.211 -5.440 1.00 0.00 S ATOM 0 H CYS A 45 2.357 1.915 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 45 5.009 0.934 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.715 2.168 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.256 1.780 -5.974 1.00 0.00 H new ATOM 0 HG CYS A 45 1.854 -0.381 -4.880 1.00 0.00 H new ATOM 711 N ARG A 46 4.318 4.109 -3.383 1.00 0.00 N ATOM 712 CA ARG A 46 4.899 5.446 -3.341 1.00 0.00 C ATOM 713 C ARG A 46 6.365 5.388 -2.921 1.00 0.00 C ATOM 714 O ARG A 46 7.253 5.789 -3.674 1.00 0.00 O ATOM 715 CB ARG A 46 4.115 6.335 -2.374 1.00 0.00 C ATOM 716 CG ARG A 46 2.751 6.752 -2.900 1.00 0.00 C ATOM 717 CD ARG A 46 2.874 7.749 -4.042 1.00 0.00 C ATOM 718 NE ARG A 46 3.034 9.117 -3.558 1.00 0.00 N ATOM 719 CZ ARG A 46 2.015 9.904 -3.229 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.770 9.459 -3.329 1.00 0.00 N ATOM 721 NH2 ARG A 46 2.241 11.138 -2.796 1.00 0.00 N ATOM 0 H ARG A 46 3.360 4.054 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 46 4.842 5.872 -4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.985 5.805 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.701 7.229 -2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.207 5.871 -3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.168 7.193 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.728 7.483 -4.665 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.987 7.689 -4.673 1.00 0.00 H new ATOM 0 HE ARG A 46 3.979 9.489 -3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.592 8.510 -3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.010 10.065 -3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.197 11.483 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.458 11.741 -2.544 1.00 0.00 H new