USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 Single : A 17 LYS NZ :NH3+ -162:sc= -9.44! (180deg=-10.6!) USER MOD Single : A 21 ASN : amide:sc= -2.94 X(o=-2.9,f=-2.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 33:sc= -0.351 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.331 USER MOD Single : A 46 ASN : amide:sc= -2.78! X(o=-2.8!,f=-2.5) USER MOD Single : A 48 SER OG : rot -92:sc= 0.382 USER MOD Single : A 50 CYS SG : rot 70:sc= -2.28 USER MOD Single : A 51 SER OG : rot -82:sc= 0.41 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.153 -3.864 -1.215 1.00 0.00 N ATOM 195 CA ARG A 12 -0.507 -2.884 -2.076 1.00 0.00 C ATOM 196 C ARG A 12 0.083 -1.702 -1.287 1.00 0.00 C ATOM 197 O ARG A 12 -0.554 -1.118 -0.409 1.00 0.00 O ATOM 198 CB ARG A 12 -1.460 -2.455 -3.196 1.00 0.00 C ATOM 199 CG ARG A 12 -2.868 -2.075 -2.746 1.00 0.00 C ATOM 200 CD ARG A 12 -2.868 -1.220 -1.492 1.00 0.00 C ATOM 201 NE ARG A 12 -4.178 -0.628 -1.231 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.520 0.609 -1.585 1.00 0.00 C ATOM 203 NH1 ARG A 12 -3.654 1.398 -2.213 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.736 1.065 -1.309 1.00 0.00 N ATOM 0 HA ARG A 12 0.355 -3.357 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.021 -1.604 -3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.534 -3.268 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.369 -1.535 -3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.444 -2.982 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.569 -1.829 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.126 -0.428 -1.594 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.873 -1.197 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.717 1.057 -2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.927 2.344 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.407 0.468 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.999 2.013 -1.580 1.00 0.00 H new ATOM 218 N ILE A 13 1.342 -1.392 -1.617 1.00 0.00 N ATOM 219 CA ILE A 13 2.112 -0.331 -0.959 1.00 0.00 C ATOM 220 C ILE A 13 1.531 1.074 -1.103 1.00 0.00 C ATOM 221 O ILE A 13 1.254 1.549 -2.204 1.00 0.00 O ATOM 222 CB ILE A 13 3.556 -0.247 -1.490 1.00 0.00 C ATOM 223 CG1 ILE A 13 4.172 -1.619 -1.781 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.429 0.530 -0.514 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.541 -2.406 -0.547 1.00 0.00 C ATOM 0 H ILE A 13 1.858 -1.874 -2.353 1.00 0.00 H new ATOM 0 HA ILE A 13 2.074 -0.628 0.089 1.00 0.00 H new ATOM 0 HB ILE A 13 3.510 0.280 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.467 -2.203 -2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.065 -1.482 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.447 0.583 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.033 1.539 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.433 0.025 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.970 -3.364 -0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.271 -1.846 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.649 -2.578 0.055 1.00 0.00 H new ATOM 237 N VAL A 14 1.363 1.722 0.044 1.00 0.00 N ATOM 238 CA VAL A 14 0.835 3.086 0.108 1.00 0.00 C ATOM 239 C VAL A 14 1.944 4.100 0.425 1.00 0.00 C ATOM 240 O VAL A 14 1.799 5.286 0.127 1.00 0.00 O ATOM 241 CB VAL A 14 -0.309 3.205 1.147 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.081 2.258 2.290 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.458 4.616 1.693 1.00 0.00 C ATOM 0 H VAL A 14 1.587 1.321 0.955 1.00 0.00 H new ATOM 0 HA VAL A 14 0.428 3.316 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.230 2.948 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.893 2.355 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.049 1.235 1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.865 2.496 2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.273 4.642 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.469 4.917 2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.677 5.302 0.874 1.00 0.00 H new ATOM 253 N ASP A 15 3.051 3.642 1.023 1.00 0.00 N ATOM 254 CA ASP A 15 4.156 4.548 1.361 1.00 0.00 C ATOM 255 C ASP A 15 5.415 3.763 1.692 1.00 0.00 C ATOM 256 O ASP A 15 5.379 2.543 1.760 1.00 0.00 O ATOM 257 CB ASP A 15 3.783 5.447 2.536 1.00 0.00 C ATOM 258 CG ASP A 15 4.494 6.785 2.488 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.767 7.273 1.371 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.778 7.345 3.567 1.00 0.00 O ATOM 0 H ASP A 15 3.205 2.667 1.279 1.00 0.00 H new ATOM 0 HA ASP A 15 4.350 5.174 0.490 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.705 5.611 2.537 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.029 4.941 3.470 1.00 0.00 H new ATOM 265 N GLU A 16 6.549 4.444 1.828 1.00 0.00 N ATOM 266 CA GLU A 16 7.799 3.743 2.095 1.00 0.00 C ATOM 267 C GLU A 16 8.806 4.590 2.877 1.00 0.00 C ATOM 268 O GLU A 16 8.909 5.802 2.682 1.00 0.00 O ATOM 269 CB GLU A 16 8.428 3.294 0.774 1.00 0.00 C ATOM 270 CG GLU A 16 7.820 3.968 -0.441 1.00 0.00 C ATOM 271 CD GLU A 16 7.943 5.480 -0.390 1.00 0.00 C ATOM 272 OE1 GLU A 16 9.059 5.974 -0.121 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.927 6.168 -0.622 1.00 0.00 O ATOM 0 H GLU A 16 6.628 5.459 1.760 1.00 0.00 H new ATOM 0 HA GLU A 16 7.553 2.882 2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.497 3.503 0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.317 2.214 0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.310 3.597 -1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.767 3.695 -0.515 1.00 0.00 H new ATOM 280 N LYS A 17 9.590 3.912 3.717 1.00 0.00 N ATOM 281 CA LYS A 17 10.647 4.543 4.498 1.00 0.00 C ATOM 282 C LYS A 17 11.999 3.958 4.113 1.00 0.00 C ATOM 283 O LYS A 17 12.230 2.744 4.266 1.00 0.00 O ATOM 284 CB LYS A 17 10.476 4.305 5.990 1.00 0.00 C ATOM 285 CG LYS A 17 9.714 5.396 6.724 1.00 0.00 C ATOM 286 CD LYS A 17 8.341 4.934 7.197 1.00 0.00 C ATOM 287 CE LYS A 17 8.266 3.426 7.411 1.00 0.00 C ATOM 288 NZ LYS A 17 7.990 2.697 6.136 1.00 0.00 N ATOM 0 H LYS A 17 9.507 2.907 3.873 1.00 0.00 H new ATOM 0 HA LYS A 17 10.592 5.611 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.957 3.357 6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.462 4.202 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.298 5.727 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.597 6.258 6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.093 5.441 8.129 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.591 5.230 6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.205 3.072 7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.483 3.200 8.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.648 1.739 6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.266 3.209 5.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.864 2.635 5.576 1.00 0.00 H new ATOM 302 N LEU A 18 12.891 4.827 3.655 1.00 0.00 N ATOM 303 CA LEU A 18 14.236 4.420 3.285 1.00 0.00 C ATOM 304 C LEU A 18 15.236 4.968 4.288 1.00 0.00 C ATOM 305 O LEU A 18 14.931 5.887 5.048 1.00 0.00 O ATOM 306 CB LEU A 18 14.607 4.910 1.886 1.00 0.00 C ATOM 307 CG LEU A 18 13.488 4.862 0.844 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.926 5.572 -0.427 1.00 0.00 C ATOM 309 CD2 LEU A 18 13.100 3.421 0.544 1.00 0.00 C ATOM 0 H LEU A 18 12.704 5.822 3.531 1.00 0.00 H new ATOM 0 HA LEU A 18 14.264 3.330 3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.961 5.938 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.442 4.312 1.522 1.00 0.00 H new ATOM 0 HG LEU A 18 12.614 5.374 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.122 5.532 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.159 6.612 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.812 5.081 -0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.303 3.406 -0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.966 2.884 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.753 2.940 1.458 1.00 0.00 H new ATOM 321 N ASP A 19 16.425 4.391 4.293 1.00 0.00 N ATOM 322 CA ASP A 19 17.474 4.817 5.212 1.00 0.00 C ATOM 323 C ASP A 19 18.420 5.807 4.535 1.00 0.00 C ATOM 324 O ASP A 19 18.192 6.224 3.400 1.00 0.00 O ATOM 325 CB ASP A 19 18.248 3.596 5.718 1.00 0.00 C ATOM 326 CG ASP A 19 18.774 2.739 4.584 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.285 3.310 3.599 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.669 1.498 4.680 1.00 0.00 O ATOM 0 H ASP A 19 16.691 3.626 3.673 1.00 0.00 H new ATOM 0 HA ASP A 19 17.011 5.321 6.061 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.082 3.928 6.337 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.598 2.995 6.354 1.00 0.00 H new ATOM 333 N ARG A 20 19.492 6.166 5.234 1.00 0.00 N ATOM 334 CA ARG A 20 20.481 7.101 4.692 1.00 0.00 C ATOM 335 C ARG A 20 21.249 6.444 3.539 1.00 0.00 C ATOM 336 O ARG A 20 21.933 7.112 2.763 1.00 0.00 O ATOM 337 CB ARG A 20 21.467 7.574 5.778 1.00 0.00 C ATOM 338 CG ARG A 20 21.013 7.350 7.221 1.00 0.00 C ATOM 339 CD ARG A 20 19.979 8.373 7.670 1.00 0.00 C ATOM 340 NE ARG A 20 18.613 8.002 7.291 1.00 0.00 N ATOM 341 CZ ARG A 20 17.531 8.300 8.012 1.00 0.00 C ATOM 342 NH1 ARG A 20 17.641 8.999 9.135 1.00 0.00 N ATOM 343 NH2 ARG A 20 16.334 7.905 7.602 1.00 0.00 N ATOM 0 H ARG A 20 19.701 5.827 6.173 1.00 0.00 H new ATOM 0 HA ARG A 20 19.946 7.975 4.321 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.417 7.060 5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.655 8.638 5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.594 6.348 7.316 1.00 0.00 H new ATOM 0 HG3 ARG A 20 21.878 7.397 7.883 1.00 0.00 H new ATOM 0 HD2 ARG A 20 20.033 8.486 8.753 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.221 9.343 7.235 1.00 0.00 H new ATOM 0 HE ARG A 20 18.481 7.484 6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 20 18.558 9.313 9.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.808 9.222 9.680 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.241 7.374 6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.506 8.132 8.152 1.00 0.00 H new ATOM 357 N ASN A 21 21.116 5.125 3.450 1.00 0.00 N ATOM 358 CA ASN A 21 21.764 4.337 2.426 1.00 0.00 C ATOM 359 C ASN A 21 20.907 4.313 1.170 1.00 0.00 C ATOM 360 O ASN A 21 21.340 3.868 0.107 1.00 0.00 O ATOM 361 CB ASN A 21 22.002 2.913 2.931 1.00 0.00 C ATOM 362 CG ASN A 21 22.022 2.809 4.443 1.00 0.00 C ATOM 363 OD1 ASN A 21 22.558 3.676 5.134 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.437 1.738 4.962 1.00 0.00 N ATOM 0 H ASN A 21 20.549 4.575 4.095 1.00 0.00 H new ATOM 0 HA ASN A 21 22.727 4.789 2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.222 2.261 2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.950 2.548 2.536 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.419 1.607 5.973 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.006 1.046 4.350 1.00 0.00 H new ATOM 371 N GLY A 22 19.684 4.803 1.313 1.00 0.00 N ATOM 372 CA GLY A 22 18.761 4.845 0.212 1.00 0.00 C ATOM 373 C GLY A 22 18.045 3.526 0.022 1.00 0.00 C ATOM 374 O GLY A 22 17.277 3.349 -0.923 1.00 0.00 O ATOM 0 H GLY A 22 19.316 5.176 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.028 5.634 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.298 5.101 -0.701 1.00 0.00 H new ATOM 378 N ALA A 23 18.299 2.604 0.938 1.00 0.00 N ATOM 379 CA ALA A 23 17.691 1.301 0.912 1.00 0.00 C ATOM 380 C ALA A 23 16.326 1.365 1.561 1.00 0.00 C ATOM 381 O ALA A 23 16.025 2.295 2.306 1.00 0.00 O ATOM 382 CB ALA A 23 18.590 0.305 1.622 1.00 0.00 C ATOM 0 H ALA A 23 18.937 2.748 1.720 1.00 0.00 H new ATOM 0 HA ALA A 23 17.564 0.972 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.127 -0.682 1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.556 0.264 1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.733 0.617 2.657 1.00 0.00 H new ATOM 388 N VAL A 24 15.497 0.391 1.260 1.00 0.00 N ATOM 389 CA VAL A 24 14.146 0.351 1.795 1.00 0.00 C ATOM 390 C VAL A 24 14.100 -0.459 3.077 1.00 0.00 C ATOM 391 O VAL A 24 14.216 -1.685 3.053 1.00 0.00 O ATOM 392 CB VAL A 24 13.189 -0.240 0.756 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.741 -0.051 1.184 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.462 0.405 -0.597 1.00 0.00 C ATOM 0 H VAL A 24 15.732 -0.389 0.646 1.00 0.00 H new ATOM 0 HA VAL A 24 13.833 1.369 2.025 1.00 0.00 H new ATOM 0 HB VAL A 24 13.358 -1.314 0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.080 -0.479 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.575 -0.551 2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.529 1.013 1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.784 -0.011 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.306 1.481 -0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.492 0.207 -0.893 1.00 0.00 H new ATOM 404 N LYS A 25 13.947 0.232 4.199 1.00 0.00 N ATOM 405 CA LYS A 25 13.910 -0.426 5.492 1.00 0.00 C ATOM 406 C LYS A 25 12.487 -0.747 5.926 1.00 0.00 C ATOM 407 O LYS A 25 12.278 -1.650 6.737 1.00 0.00 O ATOM 408 CB LYS A 25 14.601 0.439 6.550 1.00 0.00 C ATOM 409 CG LYS A 25 16.080 0.660 6.279 1.00 0.00 C ATOM 410 CD LYS A 25 16.932 0.346 7.499 1.00 0.00 C ATOM 411 CE LYS A 25 17.750 -0.920 7.299 1.00 0.00 C ATOM 412 NZ LYS A 25 19.019 -0.893 8.078 1.00 0.00 N ATOM 0 H LYS A 25 13.847 1.246 4.237 1.00 0.00 H new ATOM 0 HA LYS A 25 14.446 -1.370 5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.100 1.406 6.601 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.485 -0.032 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.394 0.032 5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.244 1.695 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.600 1.183 7.702 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.290 0.231 8.372 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.159 -1.785 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.977 -1.041 6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.546 -1.774 7.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.596 -0.083 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.802 -0.803 9.091 1.00 0.00 H new ATOM 426 N LEU A 26 11.500 -0.027 5.391 1.00 0.00 N ATOM 427 CA LEU A 26 10.107 -0.290 5.770 1.00 0.00 C ATOM 428 C LEU A 26 9.112 0.232 4.739 1.00 0.00 C ATOM 429 O LEU A 26 9.449 1.062 3.907 1.00 0.00 O ATOM 430 CB LEU A 26 9.807 0.363 7.121 1.00 0.00 C ATOM 431 CG LEU A 26 9.701 -0.589 8.307 1.00 0.00 C ATOM 432 CD1 LEU A 26 9.674 0.198 9.611 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.459 -1.460 8.183 1.00 0.00 C ATOM 0 H LEU A 26 11.630 0.723 4.712 1.00 0.00 H new ATOM 0 HA LEU A 26 9.992 -1.372 5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.589 1.092 7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.871 0.915 7.037 1.00 0.00 H new ATOM 0 HG LEU A 26 10.575 -1.240 8.311 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.598 -0.492 10.451 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.590 0.782 9.703 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.815 0.868 9.614 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.400 -2.133 9.038 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.572 -0.827 8.157 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.515 -2.044 7.265 1.00 0.00 H new ATOM 445 N TYR A 27 7.873 -0.258 4.817 1.00 0.00 N ATOM 446 CA TYR A 27 6.799 0.168 3.913 1.00 0.00 C ATOM 447 C TYR A 27 5.495 0.361 4.686 1.00 0.00 C ATOM 448 O TYR A 27 5.252 -0.297 5.696 1.00 0.00 O ATOM 449 CB TYR A 27 6.514 -0.872 2.815 1.00 0.00 C ATOM 450 CG TYR A 27 7.537 -0.970 1.712 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.710 0.048 0.790 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.299 -2.110 1.577 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.627 -0.071 -0.237 1.00 0.00 C ATOM 454 CE2 TYR A 27 9.216 -2.244 0.564 1.00 0.00 C ATOM 455 CZ TYR A 27 9.381 -1.222 -0.344 1.00 0.00 C ATOM 456 OH TYR A 27 10.299 -1.350 -1.363 1.00 0.00 O ATOM 0 H TYR A 27 7.586 -0.956 5.503 1.00 0.00 H new ATOM 0 HA TYR A 27 7.139 1.099 3.460 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.422 -1.851 3.285 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.547 -0.642 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.120 0.948 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.172 -2.916 2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.753 0.730 -0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.804 -3.146 0.480 1.00 0.00 H new ATOM 0 HH TYR A 27 10.679 -0.471 -1.573 1.00 0.00 H new ATOM 466 N ARG A 28 4.647 1.234 4.167 1.00 0.00 N ATOM 467 CA ARG A 28 3.344 1.505 4.741 1.00 0.00 C ATOM 468 C ARG A 28 2.274 0.912 3.853 1.00 0.00 C ATOM 469 O ARG A 28 2.279 1.158 2.630 1.00 0.00 O ATOM 470 CB ARG A 28 3.091 3.007 4.849 1.00 0.00 C ATOM 471 CG ARG A 28 1.691 3.366 5.322 1.00 0.00 C ATOM 472 CD ARG A 28 1.540 4.866 5.495 1.00 0.00 C ATOM 473 NE ARG A 28 0.265 5.352 4.973 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.564 6.152 5.639 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.255 6.588 6.854 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.708 6.525 5.081 1.00 0.00 N ATOM 0 H ARG A 28 4.848 1.778 3.328 1.00 0.00 H new ATOM 0 HA ARG A 28 3.316 1.064 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.818 3.439 5.537 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.263 3.465 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.957 3.004 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.484 2.865 6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.619 5.119 6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.358 5.374 4.984 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.008 5.058 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.626 6.310 7.287 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.898 7.201 7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.949 6.199 4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.347 7.138 5.588 1.00 0.00 H new ATOM 490 N ILE A 29 1.372 0.144 4.478 1.00 0.00 N ATOM 491 CA ILE A 29 0.258 -0.502 3.787 1.00 0.00 C ATOM 492 C ILE A 29 -1.051 -0.150 4.495 1.00 0.00 C ATOM 493 O ILE A 29 -1.241 -0.470 5.669 1.00 0.00 O ATOM 494 CB ILE A 29 0.443 -2.030 3.737 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.872 -2.342 3.245 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.630 -2.664 2.852 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.012 -3.579 2.383 1.00 0.00 C ATOM 0 H ILE A 29 1.398 -0.045 5.480 1.00 0.00 H new ATOM 0 HA ILE A 29 0.228 -0.138 2.760 1.00 0.00 H new ATOM 0 HB ILE A 29 0.324 -2.461 4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.238 -1.484 2.680 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.520 -2.452 4.114 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.488 -3.744 2.825 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.616 -2.438 3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.552 -2.263 1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.055 -3.704 2.093 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.684 -4.453 2.945 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.397 -3.471 1.489 1.00 0.00 H new ATOM 509 N ARG A 30 -1.940 0.527 3.780 1.00 0.00 N ATOM 510 CA ARG A 30 -3.209 0.961 4.349 1.00 0.00 C ATOM 511 C ARG A 30 -4.344 0.019 3.984 1.00 0.00 C ATOM 512 O ARG A 30 -4.538 -0.301 2.811 1.00 0.00 O ATOM 513 CB ARG A 30 -3.501 2.411 3.898 1.00 0.00 C ATOM 514 CG ARG A 30 -4.852 2.650 3.221 1.00 0.00 C ATOM 515 CD ARG A 30 -4.715 3.593 2.036 1.00 0.00 C ATOM 516 NE ARG A 30 -5.743 4.633 2.037 1.00 0.00 N ATOM 517 CZ ARG A 30 -5.811 5.609 2.939 1.00 0.00 C ATOM 518 NH1 ARG A 30 -4.922 5.681 3.920 1.00 0.00 N ATOM 519 NH2 ARG A 30 -6.774 6.520 2.857 1.00 0.00 N ATOM 0 H ARG A 30 -1.805 0.788 2.803 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.133 0.938 5.436 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.436 3.061 4.771 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.714 2.721 3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.267 1.699 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.554 3.068 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.730 4.058 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.779 3.022 1.110 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.450 4.609 1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.179 4.985 3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.981 6.432 4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.460 6.471 2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.828 7.269 3.547 1.00 0.00 H new ATOM 668 N ASP A 39 -3.820 2.556 9.102 1.00 0.00 N ATOM 669 CA ASP A 39 -2.974 1.581 8.413 1.00 0.00 C ATOM 670 C ASP A 39 -1.883 1.063 9.338 1.00 0.00 C ATOM 671 O ASP A 39 -1.708 1.572 10.445 1.00 0.00 O ATOM 672 CB ASP A 39 -2.319 2.244 7.195 1.00 0.00 C ATOM 673 CG ASP A 39 -1.486 3.454 7.576 1.00 0.00 C ATOM 674 OD1 ASP A 39 -2.066 4.439 8.079 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.256 3.414 7.370 1.00 0.00 O ATOM 0 HA ASP A 39 -3.598 0.745 8.099 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.687 1.517 6.684 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.092 2.546 6.489 1.00 0.00 H new ATOM 680 N THR A 40 -1.108 0.089 8.862 1.00 0.00 N ATOM 681 CA THR A 40 0.001 -0.447 9.633 1.00 0.00 C ATOM 682 C THR A 40 1.227 -0.529 8.737 1.00 0.00 C ATOM 683 O THR A 40 1.124 -0.438 7.507 1.00 0.00 O ATOM 684 CB THR A 40 -0.310 -1.830 10.226 1.00 0.00 C ATOM 685 OG1 THR A 40 0.852 -2.643 10.243 1.00 0.00 O ATOM 686 CG2 THR A 40 -1.382 -2.597 9.485 1.00 0.00 C ATOM 0 H THR A 40 -1.232 -0.342 7.946 1.00 0.00 H new ATOM 0 HA THR A 40 0.183 0.223 10.473 1.00 0.00 H new ATOM 0 HB THR A 40 -0.674 -1.620 11.232 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.633 -3.518 10.626 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.540 -3.561 9.969 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.312 -2.028 9.498 1.00 0.00 H new ATOM 0 HG23 THR A 40 -1.068 -2.756 8.453 1.00 0.00 H new ATOM 694 N TRP A 41 2.387 -0.676 9.350 1.00 0.00 N ATOM 695 CA TRP A 41 3.627 -0.735 8.610 1.00 0.00 C ATOM 696 C TRP A 41 4.231 -2.138 8.628 1.00 0.00 C ATOM 697 O TRP A 41 4.226 -2.832 9.645 1.00 0.00 O ATOM 698 CB TRP A 41 4.607 0.296 9.174 1.00 0.00 C ATOM 699 CG TRP A 41 4.040 1.688 9.182 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.053 2.173 9.991 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.422 2.770 8.329 1.00 0.00 C ATOM 702 NE1 TRP A 41 2.798 3.491 9.688 1.00 0.00 N ATOM 703 CE2 TRP A 41 3.632 3.882 8.673 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.358 2.899 7.310 1.00 0.00 C ATOM 705 CZ2 TRP A 41 3.756 5.113 8.026 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.485 4.114 6.665 1.00 0.00 C ATOM 707 CH2 TRP A 41 4.689 5.211 7.026 1.00 0.00 C ATOM 0 H TRP A 41 2.493 -0.757 10.361 1.00 0.00 H new ATOM 0 HA TRP A 41 3.419 -0.497 7.567 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.881 0.013 10.190 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.522 0.284 8.582 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.546 1.605 10.757 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.102 4.081 10.144 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.978 2.061 7.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.140 5.956 8.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.209 4.221 5.870 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.813 6.150 6.507 1.00 0.00 H new ATOM 718 N GLU A 42 4.766 -2.515 7.481 1.00 0.00 N ATOM 719 CA GLU A 42 5.404 -3.795 7.277 1.00 0.00 C ATOM 720 C GLU A 42 6.666 -3.598 6.446 1.00 0.00 C ATOM 721 O GLU A 42 6.698 -2.740 5.578 1.00 0.00 O ATOM 722 CB GLU A 42 4.462 -4.750 6.546 1.00 0.00 C ATOM 723 CG GLU A 42 3.008 -4.299 6.498 1.00 0.00 C ATOM 724 CD GLU A 42 2.039 -5.462 6.443 1.00 0.00 C ATOM 725 OE1 GLU A 42 1.992 -6.145 5.399 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.328 -5.690 7.443 1.00 0.00 O ATOM 0 H GLU A 42 4.767 -1.924 6.650 1.00 0.00 H new ATOM 0 HA GLU A 42 5.657 -4.224 8.247 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.821 -4.882 5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.510 -5.726 7.029 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.791 -3.691 7.376 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.857 -3.664 5.625 1.00 0.00 H new ATOM 733 N PRO A 43 7.717 -4.390 6.687 1.00 0.00 N ATOM 734 CA PRO A 43 8.962 -4.272 5.927 1.00 0.00 C ATOM 735 C PRO A 43 8.800 -4.673 4.455 1.00 0.00 C ATOM 736 O PRO A 43 7.758 -5.189 4.056 1.00 0.00 O ATOM 737 CB PRO A 43 9.947 -5.201 6.645 1.00 0.00 C ATOM 738 CG PRO A 43 9.184 -5.930 7.711 1.00 0.00 C ATOM 739 CD PRO A 43 7.759 -5.447 7.702 1.00 0.00 C ATOM 0 HA PRO A 43 9.304 -3.238 5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.392 -5.905 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.765 -4.628 7.082 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.220 -7.005 7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.636 -5.754 8.687 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.071 -6.256 7.457 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.467 -5.065 8.680 1.00 0.00 H new ATOM 747 N PRO A 44 9.864 -4.497 3.640 1.00 0.00 N ATOM 748 CA PRO A 44 9.860 -4.858 2.213 1.00 0.00 C ATOM 749 C PRO A 44 9.983 -6.350 2.003 1.00 0.00 C ATOM 750 O PRO A 44 9.272 -6.954 1.201 1.00 0.00 O ATOM 751 CB PRO A 44 11.106 -4.154 1.686 1.00 0.00 C ATOM 752 CG PRO A 44 12.026 -4.130 2.816 1.00 0.00 C ATOM 753 CD PRO A 44 11.180 -3.980 4.057 1.00 0.00 C ATOM 0 HA PRO A 44 8.934 -4.570 1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.534 -4.689 0.839 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.875 -3.146 1.342 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.614 -5.047 2.856 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.730 -3.303 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.588 -4.549 4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.119 -2.940 4.378 1.00 0.00 H new ATOM 761 N GLU A 45 10.933 -6.922 2.703 1.00 0.00 N ATOM 762 CA GLU A 45 11.203 -8.351 2.609 1.00 0.00 C ATOM 763 C GLU A 45 9.926 -9.155 2.851 1.00 0.00 C ATOM 764 O GLU A 45 9.761 -10.252 2.317 1.00 0.00 O ATOM 765 CB GLU A 45 12.285 -8.755 3.609 1.00 0.00 C ATOM 766 CG GLU A 45 13.677 -8.812 2.998 1.00 0.00 C ATOM 767 CD GLU A 45 14.777 -8.599 4.019 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.660 -9.137 5.139 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.757 -7.895 3.696 1.00 0.00 O ATOM 0 H GLU A 45 11.541 -6.421 3.351 1.00 0.00 H new ATOM 0 HA GLU A 45 11.561 -8.569 1.603 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.288 -8.046 4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.038 -9.731 4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.818 -9.779 2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.758 -8.053 2.220 1.00 0.00 H new ATOM 776 N ASN A 46 9.018 -8.589 3.643 1.00 0.00 N ATOM 777 CA ASN A 46 7.752 -9.232 3.936 1.00 0.00 C ATOM 778 C ASN A 46 6.882 -9.267 2.690 1.00 0.00 C ATOM 779 O ASN A 46 6.066 -10.173 2.507 1.00 0.00 O ATOM 780 CB ASN A 46 7.028 -8.463 5.035 1.00 0.00 C ATOM 781 CG ASN A 46 7.465 -8.865 6.425 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.438 -9.599 6.598 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.735 -8.385 7.426 1.00 0.00 N ATOM 0 H ASN A 46 9.142 -7.682 4.092 1.00 0.00 H new ATOM 0 HA ASN A 46 7.944 -10.252 4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.203 -7.396 4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.955 -8.625 4.937 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.972 -8.622 8.389 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.937 -7.780 7.231 1.00 0.00 H new ATOM 790 N LEU A 47 7.050 -8.255 1.849 1.00 0.00 N ATOM 791 CA LEU A 47 6.278 -8.145 0.624 1.00 0.00 C ATOM 792 C LEU A 47 6.613 -9.264 -0.352 1.00 0.00 C ATOM 793 O LEU A 47 5.849 -9.529 -1.276 1.00 0.00 O ATOM 794 CB LEU A 47 6.491 -6.787 -0.042 1.00 0.00 C ATOM 795 CG LEU A 47 6.769 -5.620 0.903 1.00 0.00 C ATOM 796 CD1 LEU A 47 7.003 -4.358 0.113 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.628 -5.409 1.876 1.00 0.00 C ATOM 0 H LEU A 47 7.717 -7.497 1.996 1.00 0.00 H new ATOM 0 HA LEU A 47 5.227 -8.237 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.325 -6.872 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.605 -6.550 -0.632 1.00 0.00 H new ATOM 0 HG LEU A 47 7.663 -5.864 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.200 -3.532 0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.860 -4.495 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.119 -4.132 -0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.860 -4.571 2.533 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.713 -5.194 1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.488 -6.310 2.473 1.00 0.00 H new ATOM 809 N SER A 48 7.769 -9.905 -0.187 1.00 0.00 N ATOM 810 CA SER A 48 8.164 -10.980 -1.094 1.00 0.00 C ATOM 811 C SER A 48 6.939 -11.777 -1.546 1.00 0.00 C ATOM 812 O SER A 48 6.612 -11.811 -2.732 1.00 0.00 O ATOM 813 CB SER A 48 9.183 -11.899 -0.416 1.00 0.00 C ATOM 814 OG SER A 48 8.656 -12.466 0.769 1.00 0.00 O ATOM 0 H SER A 48 8.439 -9.703 0.555 1.00 0.00 H new ATOM 0 HA SER A 48 8.629 -10.538 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.474 -12.693 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.085 -11.334 -0.181 1.00 0.00 H new ATOM 0 HG SER A 48 8.885 -11.897 1.534 1.00 0.00 H new ATOM 820 N GLY A 49 6.272 -12.420 -0.593 1.00 0.00 N ATOM 821 CA GLY A 49 5.096 -13.205 -0.910 1.00 0.00 C ATOM 822 C GLY A 49 3.901 -12.367 -1.344 1.00 0.00 C ATOM 823 O GLY A 49 3.004 -12.876 -2.016 1.00 0.00 O ATOM 0 H GLY A 49 6.527 -12.411 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.343 -13.909 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.817 -13.795 -0.037 1.00 0.00 H new ATOM 827 N CYS A 50 3.867 -11.086 -0.960 1.00 0.00 N ATOM 828 CA CYS A 50 2.759 -10.218 -1.326 1.00 0.00 C ATOM 829 C CYS A 50 2.446 -10.327 -2.818 1.00 0.00 C ATOM 830 O CYS A 50 1.395 -10.854 -3.191 1.00 0.00 O ATOM 831 CB CYS A 50 3.065 -8.776 -0.908 1.00 0.00 C ATOM 832 SG CYS A 50 2.656 -8.420 0.819 1.00 0.00 S ATOM 0 H CYS A 50 4.592 -10.637 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 50 1.865 -10.540 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.124 -8.576 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.510 -8.094 -1.552 1.00 0.00 H new ATOM 0 HG CYS A 50 3.485 -9.048 1.599 1.00 0.00 H new ATOM 838 N SER A 51 3.348 -9.848 -3.669 1.00 0.00 N ATOM 839 CA SER A 51 3.182 -9.902 -5.129 1.00 0.00 C ATOM 840 C SER A 51 2.282 -8.786 -5.663 1.00 0.00 C ATOM 841 O SER A 51 2.740 -7.924 -6.424 1.00 0.00 O ATOM 842 CB SER A 51 2.642 -11.267 -5.571 1.00 0.00 C ATOM 843 OG SER A 51 1.227 -11.262 -5.645 1.00 0.00 O ATOM 0 H SER A 51 4.219 -9.409 -3.371 1.00 0.00 H new ATOM 0 HA SER A 51 4.174 -9.753 -5.555 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.058 -11.527 -6.544 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.969 -12.034 -4.869 1.00 0.00 H new ATOM 0 HG SER A 51 0.852 -11.398 -4.750 1.00 0.00 H new ATOM 849 N ALA A 52 1.018 -8.777 -5.263 1.00 0.00 N ATOM 850 CA ALA A 52 0.111 -7.740 -5.726 1.00 0.00 C ATOM 851 C ALA A 52 0.547 -6.400 -5.176 1.00 0.00 C ATOM 852 O ALA A 52 0.585 -5.397 -5.888 1.00 0.00 O ATOM 853 CB ALA A 52 -1.326 -8.043 -5.321 1.00 0.00 C ATOM 0 H ALA A 52 0.604 -9.463 -4.631 1.00 0.00 H new ATOM 0 HA ALA A 52 0.147 -7.710 -6.815 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.981 -7.250 -5.681 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.634 -8.994 -5.757 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.393 -8.103 -4.235 1.00 0.00 H new ATOM 859 N VAL A 53 0.862 -6.399 -3.892 1.00 0.00 N ATOM 860 CA VAL A 53 1.286 -5.193 -3.213 1.00 0.00 C ATOM 861 C VAL A 53 2.426 -4.495 -3.951 1.00 0.00 C ATOM 862 O VAL A 53 2.330 -3.301 -4.306 1.00 0.00 O ATOM 863 CB VAL A 53 1.717 -5.515 -1.763 1.00 0.00 C ATOM 864 CG1 VAL A 53 2.054 -4.248 -0.996 1.00 0.00 C ATOM 865 CG2 VAL A 53 0.633 -6.313 -1.048 1.00 0.00 C ATOM 0 H VAL A 53 0.831 -7.228 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 53 0.434 -4.513 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 53 2.620 -6.125 -1.806 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.353 -4.506 0.020 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.872 -3.728 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.179 -3.599 -0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.954 -6.531 -0.029 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.289 -5.732 -1.022 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.458 -7.248 -1.581 1.00 0.00 H new ATOM 875 N LEU A 54 3.488 -5.241 -4.232 1.00 0.00 N ATOM 876 CA LEU A 54 4.611 -4.686 -4.957 1.00 0.00 C ATOM 877 C LEU A 54 4.145 -4.176 -6.299 1.00 0.00 C ATOM 878 O LEU A 54 4.563 -3.122 -6.744 1.00 0.00 O ATOM 879 CB LEU A 54 5.706 -5.737 -5.157 1.00 0.00 C ATOM 880 CG LEU A 54 6.280 -6.333 -3.874 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.473 -7.223 -4.183 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.666 -5.228 -2.909 1.00 0.00 C ATOM 0 H LEU A 54 3.590 -6.221 -3.969 1.00 0.00 H new ATOM 0 HA LEU A 54 5.026 -3.864 -4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.303 -6.546 -5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.520 -5.286 -5.725 1.00 0.00 H new ATOM 0 HG LEU A 54 5.514 -6.949 -3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.867 -7.638 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.161 -8.035 -4.840 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.247 -6.635 -4.676 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.074 -5.666 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.417 -4.587 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.785 -4.635 -2.663 1.00 0.00 H new ATOM 894 N ALA A 55 3.285 -4.945 -6.947 1.00 0.00 N ATOM 895 CA ALA A 55 2.777 -4.566 -8.253 1.00 0.00 C ATOM 896 C ALA A 55 2.085 -3.202 -8.245 1.00 0.00 C ATOM 897 O ALA A 55 2.316 -2.403 -9.159 1.00 0.00 O ATOM 898 CB ALA A 55 1.840 -5.638 -8.784 1.00 0.00 C ATOM 0 H ALA A 55 2.926 -5.831 -6.591 1.00 0.00 H new ATOM 0 HA ALA A 55 3.637 -4.477 -8.917 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.466 -5.341 -9.764 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.379 -6.581 -8.871 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.002 -5.761 -8.098 1.00 0.00 H new ATOM 904 N GLU A 56 1.245 -2.890 -7.239 1.00 0.00 N ATOM 905 CA GLU A 56 0.607 -1.593 -7.245 1.00 0.00 C ATOM 906 C GLU A 56 1.683 -0.545 -7.097 1.00 0.00 C ATOM 907 O GLU A 56 1.672 0.469 -7.774 1.00 0.00 O ATOM 908 CB GLU A 56 -0.420 -1.442 -6.117 1.00 0.00 C ATOM 909 CG GLU A 56 0.051 -0.534 -4.994 1.00 0.00 C ATOM 910 CD GLU A 56 -1.079 0.264 -4.361 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.249 0.052 -4.749 1.00 0.00 O ATOM 912 OE2 GLU A 56 -0.794 1.105 -3.485 1.00 0.00 O ATOM 0 H GLU A 56 1.010 -3.497 -6.454 1.00 0.00 H new ATOM 0 HA GLU A 56 0.065 -1.476 -8.183 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.348 -1.046 -6.530 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.648 -2.426 -5.708 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.537 -1.137 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.802 0.155 -5.382 1.00 0.00 H new ATOM 919 N TRP A 57 2.607 -0.800 -6.176 1.00 0.00 N ATOM 920 CA TRP A 57 3.673 0.149 -5.913 1.00 0.00 C ATOM 921 C TRP A 57 4.465 0.473 -7.183 1.00 0.00 C ATOM 922 O TRP A 57 4.513 1.632 -7.591 1.00 0.00 O ATOM 923 CB TRP A 57 4.568 -0.345 -4.766 1.00 0.00 C ATOM 924 CG TRP A 57 5.182 0.779 -3.990 1.00 0.00 C ATOM 925 CD1 TRP A 57 6.464 0.860 -3.538 1.00 0.00 C ATOM 926 CD2 TRP A 57 4.535 1.995 -3.580 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.659 2.047 -2.897 1.00 0.00 N ATOM 928 CE2 TRP A 57 5.493 2.767 -2.911 1.00 0.00 C ATOM 929 CE3 TRP A 57 3.239 2.508 -3.722 1.00 0.00 C ATOM 930 CZ2 TRP A 57 5.202 4.025 -2.387 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.954 3.753 -3.203 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.933 4.501 -2.546 1.00 0.00 C ATOM 0 H TRP A 57 2.636 -1.646 -5.608 1.00 0.00 H new ATOM 0 HA TRP A 57 3.224 1.088 -5.589 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.979 -0.967 -4.092 1.00 0.00 H new ATOM 0 HB3 TRP A 57 5.359 -0.975 -5.173 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.216 0.096 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.535 2.352 -2.473 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.476 1.937 -4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.955 4.604 -1.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.957 4.156 -3.306 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.681 5.476 -2.156 1.00 0.00 H new ATOM 943 N LYS A 58 5.077 -0.524 -7.818 1.00 0.00 N ATOM 944 CA LYS A 58 5.844 -0.279 -9.037 1.00 0.00 C ATOM 945 C LYS A 58 5.015 0.505 -10.053 1.00 0.00 C ATOM 946 O LYS A 58 5.442 1.545 -10.556 1.00 0.00 O ATOM 947 CB LYS A 58 6.336 -1.585 -9.662 1.00 0.00 C ATOM 948 CG LYS A 58 5.413 -2.737 -9.434 1.00 0.00 C ATOM 949 CD LYS A 58 5.597 -3.825 -10.486 1.00 0.00 C ATOM 950 CE LYS A 58 4.538 -3.743 -11.574 1.00 0.00 C ATOM 951 NZ LYS A 58 4.403 -5.025 -12.320 1.00 0.00 N ATOM 0 H LYS A 58 5.058 -1.497 -7.514 1.00 0.00 H new ATOM 0 HA LYS A 58 6.714 0.315 -8.758 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.465 -1.440 -10.734 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.317 -1.828 -9.253 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.591 -3.155 -8.443 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.381 -2.385 -9.451 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.586 -3.734 -10.934 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.552 -4.804 -10.008 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.579 -3.481 -11.127 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.794 -2.944 -12.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.671 -4.925 -13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.311 -5.263 -12.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.133 -5.783 -11.661 1.00 0.00 H new ATOM 965 N ARG A 59 3.830 -0.016 -10.347 1.00 0.00 N ATOM 966 CA ARG A 59 2.920 0.598 -11.306 1.00 0.00 C ATOM 967 C ARG A 59 2.571 2.047 -10.951 1.00 0.00 C ATOM 968 O ARG A 59 2.228 2.832 -11.831 1.00 0.00 O ATOM 969 CB ARG A 59 1.634 -0.224 -11.387 1.00 0.00 C ATOM 970 CG ARG A 59 1.817 -1.576 -12.054 1.00 0.00 C ATOM 971 CD ARG A 59 0.482 -2.212 -12.392 1.00 0.00 C ATOM 972 NE ARG A 59 -0.046 -3.005 -11.281 1.00 0.00 N ATOM 973 CZ ARG A 59 -1.340 -3.105 -10.985 1.00 0.00 C ATOM 974 NH1 ARG A 59 -2.252 -2.478 -11.719 1.00 0.00 N ATOM 975 NH2 ARG A 59 -1.727 -3.841 -9.952 1.00 0.00 N ATOM 0 H ARG A 59 3.473 -0.875 -9.928 1.00 0.00 H new ATOM 0 HA ARG A 59 3.432 0.613 -12.268 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.245 -0.375 -10.380 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.884 0.344 -11.937 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.406 -1.458 -12.963 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.379 -2.236 -11.394 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.234 -1.433 -12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.596 -2.849 -13.269 1.00 0.00 H new ATOM 0 HE ARG A 59 0.619 -3.513 -10.697 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.963 -1.913 -12.518 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.241 -2.561 -11.484 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.034 -4.329 -9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.718 -3.919 -9.724 1.00 0.00 H new ATOM 989 N ARG A 60 2.603 2.382 -9.662 1.00 0.00 N ATOM 990 CA ARG A 60 2.220 3.723 -9.206 1.00 0.00 C ATOM 991 C ARG A 60 3.405 4.625 -8.878 1.00 0.00 C ATOM 992 O ARG A 60 3.300 5.846 -8.970 1.00 0.00 O ATOM 993 CB ARG A 60 1.295 3.607 -7.995 1.00 0.00 C ATOM 994 CG ARG A 60 -0.164 3.851 -8.344 1.00 0.00 C ATOM 995 CD ARG A 60 -1.090 2.891 -7.618 1.00 0.00 C ATOM 996 NE ARG A 60 -2.489 3.119 -7.976 1.00 0.00 N ATOM 997 CZ ARG A 60 -3.272 2.212 -8.558 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.809 1.002 -8.849 1.00 0.00 N ATOM 999 NH2 ARG A 60 -4.528 2.519 -8.855 1.00 0.00 N ATOM 0 H ARG A 60 2.889 1.748 -8.915 1.00 0.00 H new ATOM 0 HA ARG A 60 1.703 4.199 -10.039 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.398 2.614 -7.558 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.607 4.323 -7.235 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.432 4.876 -8.088 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.302 3.744 -9.420 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.814 1.865 -7.861 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.965 3.008 -6.542 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.892 4.032 -7.766 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.844 0.758 -8.627 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.419 0.316 -9.295 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.891 3.447 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.130 1.827 -9.301 1.00 0.00 H new