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+ -133:sc= -9.14! (180deg=-12.5!) USER MOD Single : A 21 ASN : amide:sc= -0.0363 X(o=-0.036,f=-0.34) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.227 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.808 USER MOD Single : A 46 ASN : amide:sc= -3.25! X(o=-3.2!,f=-3.2) USER MOD Single : A 48 SER OG : rot 180:sc= -0.207 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.3 USER MOD Single : A 51 SER OG : rot -82:sc= 0.568 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.490 -1.497 -2.417 1.00 0.00 N ATOM 195 CA ARG A 12 -1.166 -2.118 -2.470 1.00 0.00 C ATOM 196 C ARG A 12 -0.092 -1.103 -2.072 1.00 0.00 C ATOM 197 O ARG A 12 0.303 -0.257 -2.873 1.00 0.00 O ATOM 198 CB ARG A 12 -0.894 -2.670 -3.875 1.00 0.00 C ATOM 199 CG ARG A 12 -2.130 -3.255 -4.551 1.00 0.00 C ATOM 200 CD ARG A 12 -2.561 -4.570 -3.923 1.00 0.00 C ATOM 201 NE ARG A 12 -2.894 -5.565 -4.939 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.942 -5.467 -5.756 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.773 -4.434 -5.662 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.161 -6.403 -6.667 1.00 0.00 N ATOM 0 HA ARG A 12 -1.137 -2.948 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.493 -1.871 -4.499 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.126 -3.441 -3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.949 -2.539 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.923 -3.411 -5.610 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.761 -4.951 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.425 -4.401 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.290 -6.382 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.610 -3.711 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.573 -4.365 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.527 -7.199 -6.743 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.963 -6.328 -7.292 1.00 0.00 H new ATOM 218 N ILE A 13 0.347 -1.180 -0.816 1.00 0.00 N ATOM 219 CA ILE A 13 1.350 -0.260 -0.281 1.00 0.00 C ATOM 220 C ILE A 13 0.851 1.185 -0.300 1.00 0.00 C ATOM 221 O ILE A 13 0.458 1.704 -1.345 1.00 0.00 O ATOM 222 CB ILE A 13 2.675 -0.293 -1.055 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.147 -1.709 -1.356 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.747 0.448 -0.267 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.449 -2.531 -0.122 1.00 0.00 C ATOM 0 H ILE A 13 0.021 -1.876 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 13 1.522 -0.601 0.740 1.00 0.00 H new ATOM 0 HB ILE A 13 2.500 0.197 -2.013 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.383 -2.219 -1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.043 -1.659 -1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.687 0.423 -0.819 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.440 1.483 -0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.883 -0.031 0.702 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.779 -3.526 -0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.236 -2.045 0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.550 -2.614 0.489 1.00 0.00 H new ATOM 237 N VAL A 14 0.861 1.817 0.867 1.00 0.00 N ATOM 238 CA VAL A 14 0.402 3.199 0.996 1.00 0.00 C ATOM 239 C VAL A 14 1.573 4.183 1.144 1.00 0.00 C ATOM 240 O VAL A 14 1.412 5.376 0.890 1.00 0.00 O ATOM 241 CB VAL A 14 -0.583 3.354 2.188 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.132 2.513 3.351 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.729 4.794 2.645 1.00 0.00 C ATOM 0 H VAL A 14 1.182 1.397 1.739 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.124 3.443 0.073 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.556 3.017 1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.831 2.632 4.179 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.099 1.466 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.861 2.832 3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.429 4.842 3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.241 5.175 2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.105 5.401 1.821 1.00 0.00 H new ATOM 253 N ASP A 15 2.745 3.700 1.561 1.00 0.00 N ATOM 254 CA ASP A 15 3.895 4.591 1.735 1.00 0.00 C ATOM 255 C ASP A 15 5.180 3.804 1.912 1.00 0.00 C ATOM 256 O ASP A 15 5.150 2.584 1.983 1.00 0.00 O ATOM 257 CB ASP A 15 3.685 5.521 2.926 1.00 0.00 C ATOM 258 CG ASP A 15 4.161 6.932 2.638 1.00 0.00 C ATOM 259 OD1 ASP A 15 3.658 7.541 1.671 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.039 7.426 3.377 1.00 0.00 O ATOM 0 H ASP A 15 2.922 2.720 1.780 1.00 0.00 H new ATOM 0 HA ASP A 15 3.983 5.192 0.830 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.627 5.542 3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.219 5.128 3.791 1.00 0.00 H new ATOM 265 N GLU A 16 6.319 4.491 1.894 1.00 0.00 N ATOM 266 CA GLU A 16 7.605 3.810 1.996 1.00 0.00 C ATOM 267 C GLU A 16 8.683 4.693 2.637 1.00 0.00 C ATOM 268 O GLU A 16 8.744 5.902 2.403 1.00 0.00 O ATOM 269 CB GLU A 16 8.047 3.364 0.596 1.00 0.00 C ATOM 270 CG GLU A 16 7.250 4.025 -0.518 1.00 0.00 C ATOM 271 CD GLU A 16 7.385 5.535 -0.510 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.529 6.029 -0.597 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.347 6.223 -0.412 1.00 0.00 O ATOM 0 H GLU A 16 6.378 5.506 1.811 1.00 0.00 H new ATOM 0 HA GLU A 16 7.479 2.944 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.104 3.594 0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.944 2.282 0.516 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.586 3.638 -1.480 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.198 3.757 -0.417 1.00 0.00 H new ATOM 280 N LYS A 17 9.568 4.052 3.395 1.00 0.00 N ATOM 281 CA LYS A 17 10.694 4.718 4.032 1.00 0.00 C ATOM 282 C LYS A 17 11.985 4.151 3.480 1.00 0.00 C ATOM 283 O LYS A 17 12.267 2.951 3.647 1.00 0.00 O ATOM 284 CB LYS A 17 10.730 4.498 5.537 1.00 0.00 C ATOM 285 CG LYS A 17 10.048 5.582 6.357 1.00 0.00 C ATOM 286 CD LYS A 17 8.760 5.105 7.018 1.00 0.00 C ATOM 287 CE LYS A 17 8.697 3.594 7.192 1.00 0.00 C ATOM 288 NZ LYS A 17 8.300 2.902 5.929 1.00 0.00 N ATOM 0 H LYS A 17 9.522 3.051 3.584 1.00 0.00 H new ATOM 0 HA LYS A 17 10.582 5.783 3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.258 3.541 5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.770 4.423 5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.735 5.935 7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.826 6.432 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.663 5.581 7.994 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.910 5.431 6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.670 3.225 7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.984 3.349 7.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.560 2.201 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.936 3.601 5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.128 2.422 5.521 1.00 0.00 H new ATOM 302 N LEU A 18 12.771 5.014 2.858 1.00 0.00 N ATOM 303 CA LEU A 18 14.051 4.624 2.303 1.00 0.00 C ATOM 304 C LEU A 18 15.168 5.198 3.149 1.00 0.00 C ATOM 305 O LEU A 18 14.953 6.103 3.955 1.00 0.00 O ATOM 306 CB LEU A 18 14.197 5.108 0.857 1.00 0.00 C ATOM 307 CG LEU A 18 12.913 5.099 0.029 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.181 5.635 -1.370 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.335 3.693 -0.037 1.00 0.00 C ATOM 0 H LEU A 18 12.539 5.998 2.725 1.00 0.00 H new ATOM 0 HA LEU A 18 14.108 3.536 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.593 6.123 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.937 4.483 0.356 1.00 0.00 H new ATOM 0 HG LEU A 18 12.183 5.748 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.257 5.622 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.553 6.657 -1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.926 5.010 -1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.421 3.703 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.060 3.023 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.110 3.345 0.971 1.00 0.00 H new ATOM 321 N ASP A 19 16.357 4.663 2.966 1.00 0.00 N ATOM 322 CA ASP A 19 17.514 5.117 3.722 1.00 0.00 C ATOM 323 C ASP A 19 18.352 6.093 2.893 1.00 0.00 C ATOM 324 O ASP A 19 17.943 6.509 1.809 1.00 0.00 O ATOM 325 CB ASP A 19 18.344 3.907 4.164 1.00 0.00 C ATOM 326 CG ASP A 19 18.919 3.134 2.994 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.870 3.651 1.859 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.421 2.011 3.212 1.00 0.00 O ATOM 0 H ASP A 19 16.551 3.914 2.302 1.00 0.00 H new ATOM 0 HA ASP A 19 17.176 5.650 4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.157 4.244 4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.720 3.243 4.762 1.00 0.00 H new ATOM 333 N ARG A 20 19.535 6.435 3.396 1.00 0.00 N ATOM 334 CA ARG A 20 20.438 7.349 2.685 1.00 0.00 C ATOM 335 C ARG A 20 21.103 6.641 1.502 1.00 0.00 C ATOM 336 O ARG A 20 21.847 7.251 0.732 1.00 0.00 O ATOM 337 CB ARG A 20 21.507 7.922 3.628 1.00 0.00 C ATOM 338 CG ARG A 20 22.031 6.932 4.656 1.00 0.00 C ATOM 339 CD ARG A 20 21.612 7.310 6.072 1.00 0.00 C ATOM 340 NE ARG A 20 20.224 7.773 6.141 1.00 0.00 N ATOM 341 CZ ARG A 20 19.862 9.057 6.203 1.00 0.00 C ATOM 342 NH1 ARG A 20 20.774 10.021 6.158 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.580 9.376 6.301 1.00 0.00 N ATOM 0 H ARG A 20 19.894 6.097 4.289 1.00 0.00 H new ATOM 0 HA ARG A 20 19.839 8.177 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.344 8.285 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.090 8.783 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.660 5.934 4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.119 6.890 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.737 6.448 6.727 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.272 8.093 6.446 1.00 0.00 H new ATOM 0 HE ARG A 20 19.486 7.069 6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 20 21.763 9.784 6.075 1.00 0.00 H new ATOM 0 HH12 ARG A 20 20.486 10.998 6.206 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.872 8.642 6.329 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.300 10.356 6.349 1.00 0.00 H new ATOM 357 N ASN A 21 20.827 5.347 1.376 1.00 0.00 N ATOM 358 CA ASN A 21 21.377 4.531 0.310 1.00 0.00 C ATOM 359 C ASN A 21 20.390 4.411 -0.841 1.00 0.00 C ATOM 360 O ASN A 21 20.733 3.936 -1.924 1.00 0.00 O ATOM 361 CB ASN A 21 21.694 3.141 0.850 1.00 0.00 C ATOM 362 CG ASN A 21 23.108 3.015 1.370 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.063 3.453 0.729 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.243 2.415 2.546 1.00 0.00 N ATOM 0 H ASN A 21 20.214 4.838 2.013 1.00 0.00 H new ATOM 0 HA ASN A 21 22.286 5.006 -0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.996 2.901 1.652 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.537 2.406 0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.170 2.300 2.957 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.420 2.069 3.039 1.00 0.00 H new ATOM 371 N GLY A 22 19.157 4.824 -0.589 1.00 0.00 N ATOM 372 CA GLY A 22 18.126 4.731 -1.593 1.00 0.00 C ATOM 373 C GLY A 22 17.472 3.366 -1.580 1.00 0.00 C ATOM 374 O GLY A 22 16.697 3.020 -2.471 1.00 0.00 O ATOM 0 H GLY A 22 18.854 5.224 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.373 5.500 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.554 4.923 -2.577 1.00 0.00 H new ATOM 378 N ALA A 23 17.796 2.600 -0.544 1.00 0.00 N ATOM 379 CA ALA A 23 17.267 1.273 -0.354 1.00 0.00 C ATOM 380 C ALA A 23 16.007 1.347 0.484 1.00 0.00 C ATOM 381 O ALA A 23 15.857 2.240 1.318 1.00 0.00 O ATOM 382 CB ALA A 23 18.317 0.396 0.315 1.00 0.00 C ATOM 0 H ALA A 23 18.441 2.895 0.190 1.00 0.00 H new ATOM 0 HA ALA A 23 17.015 0.832 -1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.916 -0.607 0.458 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.204 0.345 -0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.584 0.821 1.282 1.00 0.00 H new ATOM 388 N VAL A 24 15.097 0.427 0.252 1.00 0.00 N ATOM 389 CA VAL A 24 13.836 0.412 0.975 1.00 0.00 C ATOM 390 C VAL A 24 13.972 -0.319 2.303 1.00 0.00 C ATOM 391 O VAL A 24 14.142 -1.538 2.335 1.00 0.00 O ATOM 392 CB VAL A 24 12.742 -0.240 0.120 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.373 -0.048 0.757 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.791 0.345 -1.287 1.00 0.00 C ATOM 0 H VAL A 24 15.203 -0.323 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 24 13.555 1.444 1.185 1.00 0.00 H new ATOM 0 HB VAL A 24 12.919 -1.314 0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.612 -0.518 0.134 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.365 -0.505 1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.160 1.017 0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.015 -0.115 -1.899 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.625 1.421 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.767 0.147 -1.729 1.00 0.00 H new ATOM 404 N LYS A 25 13.904 0.430 3.401 1.00 0.00 N ATOM 405 CA LYS A 25 14.029 -0.156 4.727 1.00 0.00 C ATOM 406 C LYS A 25 12.669 -0.529 5.312 1.00 0.00 C ATOM 407 O LYS A 25 12.573 -1.477 6.093 1.00 0.00 O ATOM 408 CB LYS A 25 14.758 0.805 5.674 1.00 0.00 C ATOM 409 CG LYS A 25 16.236 0.979 5.351 1.00 0.00 C ATOM 410 CD LYS A 25 17.013 1.505 6.547 1.00 0.00 C ATOM 411 CE LYS A 25 17.245 0.420 7.587 1.00 0.00 C ATOM 412 NZ LYS A 25 17.911 0.955 8.806 1.00 0.00 N ATOM 0 H LYS A 25 13.763 1.440 3.396 1.00 0.00 H new ATOM 0 HA LYS A 25 14.613 -1.070 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.270 1.779 5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.659 0.439 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.655 0.023 5.036 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.347 1.667 4.513 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.972 1.900 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.468 2.333 7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.291 -0.030 7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.858 -0.372 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.052 0.185 9.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.833 1.362 8.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.314 1.693 9.232 1.00 0.00 H new ATOM 426 N LEU A 26 11.616 0.205 4.949 1.00 0.00 N ATOM 427 CA LEU A 26 10.286 -0.099 5.488 1.00 0.00 C ATOM 428 C LEU A 26 9.165 0.413 4.596 1.00 0.00 C ATOM 429 O LEU A 26 9.396 1.225 3.715 1.00 0.00 O ATOM 430 CB LEU A 26 10.140 0.532 6.873 1.00 0.00 C ATOM 431 CG LEU A 26 10.205 -0.442 8.043 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.342 0.317 9.355 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.971 -1.332 8.062 1.00 0.00 C ATOM 0 H LEU A 26 11.652 0.993 4.303 1.00 0.00 H new ATOM 0 HA LEU A 26 10.202 -1.184 5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.925 1.278 6.999 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.188 1.061 6.915 1.00 0.00 H new ATOM 0 HG LEU A 26 11.082 -1.077 7.920 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.387 -0.391 10.182 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.255 0.913 9.337 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.482 0.974 9.487 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.033 -2.022 8.904 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.079 -0.715 8.164 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.916 -1.898 7.132 1.00 0.00 H new ATOM 445 N TYR A 27 7.948 -0.086 4.817 1.00 0.00 N ATOM 446 CA TYR A 27 6.774 0.315 4.030 1.00 0.00 C ATOM 447 C TYR A 27 5.539 0.493 4.926 1.00 0.00 C ATOM 448 O TYR A 27 5.404 -0.165 5.956 1.00 0.00 O ATOM 449 CB TYR A 27 6.392 -0.767 3.011 1.00 0.00 C ATOM 450 CG TYR A 27 7.304 -0.933 1.829 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.410 0.042 0.860 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.018 -2.101 1.670 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.222 -0.137 -0.241 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.821 -2.303 0.575 1.00 0.00 C ATOM 455 CZ TYR A 27 8.929 -1.314 -0.381 1.00 0.00 C ATOM 456 OH TYR A 27 9.730 -1.507 -1.481 1.00 0.00 O ATOM 0 H TYR A 27 7.746 -0.775 5.541 1.00 0.00 H new ATOM 0 HA TYR A 27 7.049 1.248 3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.335 -1.722 3.534 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.391 -0.547 2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.849 0.959 0.964 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.944 -2.873 2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.304 0.639 -0.988 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.364 -3.230 0.463 1.00 0.00 H new ATOM 0 HH TYR A 27 10.157 -2.387 -1.424 1.00 0.00 H new ATOM 466 N ARG A 28 4.624 1.350 4.487 1.00 0.00 N ATOM 467 CA ARG A 28 3.365 1.597 5.176 1.00 0.00 C ATOM 468 C ARG A 28 2.239 0.967 4.379 1.00 0.00 C ATOM 469 O ARG A 28 2.164 1.169 3.154 1.00 0.00 O ATOM 470 CB ARG A 28 3.086 3.097 5.296 1.00 0.00 C ATOM 471 CG ARG A 28 1.772 3.432 6.000 1.00 0.00 C ATOM 472 CD ARG A 28 1.683 4.914 6.347 1.00 0.00 C ATOM 473 NE ARG A 28 0.576 5.217 7.254 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.615 5.661 6.856 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.883 5.804 5.566 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.541 5.958 7.752 1.00 0.00 N ATOM 0 H ARG A 28 4.738 1.898 3.634 1.00 0.00 H new ATOM 0 HA ARG A 28 3.430 1.168 6.176 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.907 3.566 5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.073 3.534 4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.935 3.157 5.359 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.685 2.839 6.910 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.620 5.232 6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.564 5.491 5.430 1.00 0.00 H new ATOM 0 HE ARG A 28 0.726 5.080 8.254 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.175 5.573 4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.798 6.145 5.270 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.343 5.847 8.746 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.454 6.298 7.449 1.00 0.00 H new ATOM 490 N ILE A 29 1.376 0.207 5.065 1.00 0.00 N ATOM 491 CA ILE A 29 0.248 -0.457 4.412 1.00 0.00 C ATOM 492 C ILE A 29 -1.056 -0.181 5.158 1.00 0.00 C ATOM 493 O ILE A 29 -1.256 -0.680 6.262 1.00 0.00 O ATOM 494 CB ILE A 29 0.455 -1.981 4.327 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.866 -2.285 3.805 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.620 -2.607 3.442 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.018 -3.652 3.175 1.00 0.00 C ATOM 0 H ILE A 29 1.440 0.039 6.069 1.00 0.00 H new ATOM 0 HA ILE A 29 0.189 -0.050 3.403 1.00 0.00 H new ATOM 0 HB ILE A 29 0.362 -2.419 5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.140 -1.527 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.572 -2.198 4.631 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.465 -3.685 3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.604 -2.403 3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.560 -2.181 2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.045 -3.783 2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.779 -4.420 3.910 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.340 -3.739 2.326 1.00 0.00 H new ATOM 509 N ARG A 30 -1.958 0.588 4.545 1.00 0.00 N ATOM 510 CA ARG A 30 -3.235 0.895 5.174 1.00 0.00 C ATOM 511 C ARG A 30 -4.301 -0.124 4.769 1.00 0.00 C ATOM 512 O ARG A 30 -4.289 -0.632 3.647 1.00 0.00 O ATOM 513 CB ARG A 30 -3.680 2.327 4.848 1.00 0.00 C ATOM 514 CG ARG A 30 -4.012 2.583 3.388 1.00 0.00 C ATOM 515 CD ARG A 30 -4.365 4.048 3.168 1.00 0.00 C ATOM 516 NE ARG A 30 -4.732 4.340 1.784 1.00 0.00 N ATOM 517 CZ ARG A 30 -5.267 5.496 1.392 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.501 6.463 2.272 1.00 0.00 N ATOM 519 NH2 ARG A 30 -5.569 5.689 0.116 1.00 0.00 N ATOM 0 H ARG A 30 -1.826 1.004 3.623 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.104 0.828 6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.557 2.564 5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.890 3.014 5.150 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.162 2.310 2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.847 1.952 3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.192 4.320 3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.515 4.669 3.452 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.570 3.620 1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.271 6.324 3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.911 7.345 1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.392 4.952 -0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.978 6.574 -0.183 1.00 0.00 H new ATOM 668 N ASP A 39 -3.900 1.823 10.477 1.00 0.00 N ATOM 669 CA ASP A 39 -2.956 1.156 9.581 1.00 0.00 C ATOM 670 C ASP A 39 -1.663 0.852 10.325 1.00 0.00 C ATOM 671 O ASP A 39 -1.441 1.375 11.419 1.00 0.00 O ATOM 672 CB ASP A 39 -2.659 2.050 8.371 1.00 0.00 C ATOM 673 CG ASP A 39 -2.408 3.491 8.773 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.330 3.769 9.340 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.294 4.338 8.529 1.00 0.00 O ATOM 0 HA ASP A 39 -3.398 0.222 9.234 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.787 1.665 7.842 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.498 2.009 7.676 1.00 0.00 H new ATOM 680 N THR A 40 -0.789 0.037 9.738 1.00 0.00 N ATOM 681 CA THR A 40 0.477 -0.285 10.378 1.00 0.00 C ATOM 682 C THR A 40 1.601 -0.365 9.348 1.00 0.00 C ATOM 683 O THR A 40 1.369 -0.290 8.134 1.00 0.00 O ATOM 684 CB THR A 40 0.378 -1.602 11.151 1.00 0.00 C ATOM 685 OG1 THR A 40 1.650 -2.218 11.281 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.551 -2.602 10.507 1.00 0.00 C ATOM 0 H THR A 40 -0.935 -0.406 8.831 1.00 0.00 H new ATOM 0 HA THR A 40 0.707 0.514 11.082 1.00 0.00 H new ATOM 0 HB THR A 40 -0.023 -1.328 12.127 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.558 -3.056 11.780 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.576 -3.513 11.105 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.554 -2.180 10.447 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.195 -2.836 9.504 1.00 0.00 H new ATOM 694 N TRP A 41 2.821 -0.490 9.850 1.00 0.00 N ATOM 695 CA TRP A 41 3.997 -0.553 9.008 1.00 0.00 C ATOM 696 C TRP A 41 4.585 -1.962 8.988 1.00 0.00 C ATOM 697 O TRP A 41 4.654 -2.650 10.005 1.00 0.00 O ATOM 698 CB TRP A 41 5.028 0.474 9.490 1.00 0.00 C ATOM 699 CG TRP A 41 4.480 1.866 9.468 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.519 2.382 10.288 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.837 2.913 8.560 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.251 3.683 9.938 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.051 4.032 8.881 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.744 3.007 7.505 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.147 5.232 8.180 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.839 4.198 6.811 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.044 5.295 7.150 1.00 0.00 C ATOM 0 H TRP A 41 3.019 -0.550 10.849 1.00 0.00 H new ATOM 0 HA TRP A 41 3.713 -0.310 7.984 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.344 0.224 10.503 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.915 0.423 8.858 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.040 1.846 11.094 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.568 4.290 10.391 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.362 2.163 7.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.535 6.082 8.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.539 4.282 5.993 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.140 6.212 6.587 1.00 0.00 H new ATOM 718 N GLU A 42 5.024 -2.352 7.809 1.00 0.00 N ATOM 719 CA GLU A 42 5.632 -3.637 7.566 1.00 0.00 C ATOM 720 C GLU A 42 6.864 -3.442 6.702 1.00 0.00 C ATOM 721 O GLU A 42 6.953 -2.454 5.994 1.00 0.00 O ATOM 722 CB GLU A 42 4.649 -4.555 6.844 1.00 0.00 C ATOM 723 CG GLU A 42 3.184 -4.190 7.033 1.00 0.00 C ATOM 724 CD GLU A 42 2.290 -5.410 7.111 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.284 -6.200 6.144 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.601 -5.579 8.139 1.00 0.00 O ATOM 0 H GLU A 42 4.965 -1.767 6.975 1.00 0.00 H new ATOM 0 HA GLU A 42 5.908 -4.092 8.517 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.878 -4.544 5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.803 -5.576 7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.073 -3.603 7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.860 -3.558 6.206 1.00 0.00 H new ATOM 733 N PRO A 43 7.820 -4.377 6.720 1.00 0.00 N ATOM 734 CA PRO A 43 9.012 -4.262 5.901 1.00 0.00 C ATOM 735 C PRO A 43 8.764 -4.704 4.463 1.00 0.00 C ATOM 736 O PRO A 43 7.731 -5.293 4.153 1.00 0.00 O ATOM 737 CB PRO A 43 10.028 -5.174 6.584 1.00 0.00 C ATOM 738 CG PRO A 43 9.256 -6.048 7.532 1.00 0.00 C ATOM 739 CD PRO A 43 7.806 -5.614 7.505 1.00 0.00 C ATOM 0 HA PRO A 43 9.353 -3.229 5.828 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.562 -5.777 5.849 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.775 -4.588 7.119 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.345 -7.095 7.241 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.659 -5.963 8.541 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.171 -6.371 7.045 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.422 -5.444 8.511 1.00 0.00 H new ATOM 747 N PRO A 44 9.741 -4.478 3.575 1.00 0.00 N ATOM 748 CA PRO A 44 9.641 -4.871 2.165 1.00 0.00 C ATOM 749 C PRO A 44 9.739 -6.367 1.974 1.00 0.00 C ATOM 750 O PRO A 44 8.957 -6.983 1.248 1.00 0.00 O ATOM 751 CB PRO A 44 10.848 -4.195 1.529 1.00 0.00 C ATOM 752 CG PRO A 44 11.820 -4.044 2.610 1.00 0.00 C ATOM 753 CD PRO A 44 11.045 -3.870 3.887 1.00 0.00 C ATOM 0 HA PRO A 44 8.682 -4.583 1.733 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.254 -4.798 0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.579 -3.228 1.104 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.467 -4.919 2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.464 -3.183 2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.532 -4.369 4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.945 -2.819 4.157 1.00 0.00 H new ATOM 761 N GLU A 45 10.727 -6.925 2.629 1.00 0.00 N ATOM 762 CA GLU A 45 10.984 -8.361 2.571 1.00 0.00 C ATOM 763 C GLU A 45 9.735 -9.145 2.963 1.00 0.00 C ATOM 764 O GLU A 45 9.527 -10.269 2.505 1.00 0.00 O ATOM 765 CB GLU A 45 12.151 -8.738 3.483 1.00 0.00 C ATOM 766 CG GLU A 45 13.496 -8.741 2.773 1.00 0.00 C ATOM 767 CD GLU A 45 14.496 -9.677 3.422 1.00 0.00 C ATOM 768 OE1 GLU A 45 15.146 -9.264 4.406 1.00 0.00 O ATOM 769 OE2 GLU A 45 14.631 -10.825 2.946 1.00 0.00 O ATOM 0 H GLU A 45 11.379 -6.407 3.218 1.00 0.00 H new ATOM 0 HA GLU A 45 11.249 -8.617 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.191 -8.038 4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.969 -9.727 3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.353 -9.033 1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.902 -7.729 2.767 1.00 0.00 H new ATOM 776 N ASN A 46 8.892 -8.534 3.792 1.00 0.00 N ATOM 777 CA ASN A 46 7.651 -9.159 4.216 1.00 0.00 C ATOM 778 C ASN A 46 6.704 -9.249 3.028 1.00 0.00 C ATOM 779 O ASN A 46 5.922 -10.192 2.902 1.00 0.00 O ATOM 780 CB ASN A 46 7.010 -8.343 5.339 1.00 0.00 C ATOM 781 CG ASN A 46 7.390 -8.840 6.719 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.337 -9.611 6.876 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.647 -8.399 7.728 1.00 0.00 N ATOM 0 H ASN A 46 9.050 -7.605 4.182 1.00 0.00 H new ATOM 0 HA ASN A 46 7.858 -10.161 4.590 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.309 -7.299 5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.926 -8.376 5.232 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.852 -8.699 8.681 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.872 -7.761 7.550 1.00 0.00 H new ATOM 790 N LEU A 47 6.788 -8.243 2.160 1.00 0.00 N ATOM 791 CA LEU A 47 5.950 -8.184 0.969 1.00 0.00 C ATOM 792 C LEU A 47 6.552 -9.023 -0.149 1.00 0.00 C ATOM 793 O LEU A 47 6.304 -8.763 -1.327 1.00 0.00 O ATOM 794 CB LEU A 47 5.813 -6.768 0.433 1.00 0.00 C ATOM 795 CG LEU A 47 6.259 -5.629 1.339 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.584 -4.425 0.488 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.198 -5.266 2.355 1.00 0.00 C ATOM 0 H LEU A 47 7.430 -7.457 2.261 1.00 0.00 H new ATOM 0 HA LEU A 47 4.972 -8.561 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.382 -6.703 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.766 -6.605 0.177 1.00 0.00 H new ATOM 0 HG LEU A 47 7.140 -5.956 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.905 -3.603 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.384 -4.677 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.698 -4.125 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.558 -4.449 2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.290 -4.954 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.980 -6.133 2.979 1.00 0.00 H new ATOM 809 N SER A 48 7.344 -10.014 0.206 1.00 0.00 N ATOM 810 CA SER A 48 7.969 -10.863 -0.792 1.00 0.00 C ATOM 811 C SER A 48 6.905 -11.610 -1.581 1.00 0.00 C ATOM 812 O SER A 48 6.890 -11.574 -2.811 1.00 0.00 O ATOM 813 CB SER A 48 8.924 -11.860 -0.131 1.00 0.00 C ATOM 814 OG SER A 48 8.241 -12.686 0.795 1.00 0.00 O ATOM 0 H SER A 48 7.570 -10.252 1.172 1.00 0.00 H new ATOM 0 HA SER A 48 8.542 -10.232 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.395 -12.478 -0.895 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.722 -11.320 0.379 1.00 0.00 H new ATOM 0 HG SER A 48 8.874 -13.314 1.202 1.00 0.00 H new ATOM 820 N GLY A 49 6.030 -12.302 -0.860 1.00 0.00 N ATOM 821 CA GLY A 49 4.983 -13.067 -1.499 1.00 0.00 C ATOM 822 C GLY A 49 3.828 -12.220 -2.005 1.00 0.00 C ATOM 823 O GLY A 49 2.911 -12.748 -2.634 1.00 0.00 O ATOM 0 H GLY A 49 6.030 -12.345 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.409 -13.621 -2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.600 -13.803 -0.792 1.00 0.00 H new ATOM 827 N CYS A 50 3.844 -10.910 -1.735 1.00 0.00 N ATOM 828 CA CYS A 50 2.757 -10.049 -2.191 1.00 0.00 C ATOM 829 C CYS A 50 2.507 -10.258 -3.676 1.00 0.00 C ATOM 830 O CYS A 50 1.489 -10.840 -4.053 1.00 0.00 O ATOM 831 CB CYS A 50 3.083 -8.591 -1.891 1.00 0.00 C ATOM 832 SG CYS A 50 2.233 -7.928 -0.436 1.00 0.00 S ATOM 0 H CYS A 50 4.581 -10.435 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 50 1.846 -10.312 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.159 -8.493 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.822 -7.985 -2.759 1.00 0.00 H new ATOM 0 HG CYS A 50 2.575 -6.686 -0.262 1.00 0.00 H new ATOM 838 N SER A 51 3.432 -9.817 -4.520 1.00 0.00 N ATOM 839 CA SER A 51 3.345 -9.978 -5.975 1.00 0.00 C ATOM 840 C SER A 51 2.436 -8.952 -6.654 1.00 0.00 C ATOM 841 O SER A 51 2.911 -8.107 -7.427 1.00 0.00 O ATOM 842 CB SER A 51 2.893 -11.400 -6.333 1.00 0.00 C ATOM 843 OG SER A 51 1.478 -11.492 -6.421 1.00 0.00 O ATOM 0 H SER A 51 4.275 -9.331 -4.215 1.00 0.00 H new ATOM 0 HA SER A 51 4.350 -9.801 -6.357 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.337 -11.695 -7.284 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.258 -12.099 -5.580 1.00 0.00 H new ATOM 0 HG SER A 51 1.101 -11.608 -5.524 1.00 0.00 H new ATOM 849 N ALA A 52 1.152 -8.987 -6.346 1.00 0.00 N ATOM 850 CA ALA A 52 0.220 -8.039 -6.935 1.00 0.00 C ATOM 851 C ALA A 52 0.388 -6.689 -6.276 1.00 0.00 C ATOM 852 O ALA A 52 0.436 -5.646 -6.936 1.00 0.00 O ATOM 853 CB ALA A 52 -1.211 -8.539 -6.791 1.00 0.00 C ATOM 0 H ALA A 52 0.733 -9.654 -5.698 1.00 0.00 H new ATOM 0 HA ALA A 52 0.434 -7.940 -7.999 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.895 -7.817 -7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.314 -9.498 -7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.450 -8.660 -5.734 1.00 0.00 H new ATOM 859 N VAL A 53 0.480 -6.728 -4.963 1.00 0.00 N ATOM 860 CA VAL A 53 0.647 -5.535 -4.169 1.00 0.00 C ATOM 861 C VAL A 53 1.928 -4.805 -4.535 1.00 0.00 C ATOM 862 O VAL A 53 1.934 -3.581 -4.730 1.00 0.00 O ATOM 863 CB VAL A 53 0.679 -5.892 -2.671 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.721 -4.644 -1.803 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.506 -6.779 -2.303 1.00 0.00 C ATOM 0 H VAL A 53 0.441 -7.590 -4.419 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.200 -4.880 -4.374 1.00 0.00 H new ATOM 0 HB VAL A 53 1.595 -6.452 -2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.743 -4.932 -0.752 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.615 -4.066 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.164 -4.038 -1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.464 -7.020 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.436 -6.253 -2.520 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.466 -7.700 -2.885 1.00 0.00 H new ATOM 875 N LEU A 54 3.018 -5.553 -4.639 1.00 0.00 N ATOM 876 CA LEU A 54 4.290 -4.956 -4.991 1.00 0.00 C ATOM 877 C LEU A 54 4.213 -4.364 -6.369 1.00 0.00 C ATOM 878 O LEU A 54 4.701 -3.269 -6.601 1.00 0.00 O ATOM 879 CB LEU A 54 5.426 -5.985 -4.961 1.00 0.00 C ATOM 880 CG LEU A 54 5.669 -6.677 -3.622 1.00 0.00 C ATOM 881 CD1 LEU A 54 6.910 -7.557 -3.703 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.812 -5.645 -2.503 1.00 0.00 C ATOM 0 H LEU A 54 3.044 -6.561 -4.486 1.00 0.00 H new ATOM 0 HA LEU A 54 4.502 -4.181 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.217 -6.749 -5.709 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.348 -5.488 -5.263 1.00 0.00 H new ATOM 0 HG LEU A 54 4.810 -7.308 -3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.073 -8.045 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.770 -8.313 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.776 -6.943 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.985 -6.157 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.654 -4.988 -2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.899 -5.054 -2.435 1.00 0.00 H new ATOM 894 N ALA A 55 3.624 -5.103 -7.292 1.00 0.00 N ATOM 895 CA ALA A 55 3.532 -4.631 -8.660 1.00 0.00 C ATOM 896 C ALA A 55 2.734 -3.333 -8.804 1.00 0.00 C ATOM 897 O ALA A 55 3.106 -2.493 -9.637 1.00 0.00 O ATOM 898 CB ALA A 55 2.958 -5.714 -9.560 1.00 0.00 C ATOM 0 H ALA A 55 3.208 -6.019 -7.123 1.00 0.00 H new ATOM 0 HA ALA A 55 4.550 -4.400 -8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.896 -5.342 -10.583 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.604 -6.591 -9.531 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.961 -5.986 -9.212 1.00 0.00 H new ATOM 904 N GLU A 56 1.648 -3.119 -8.031 1.00 0.00 N ATOM 905 CA GLU A 56 0.918 -1.884 -8.228 1.00 0.00 C ATOM 906 C GLU A 56 1.738 -0.767 -7.622 1.00 0.00 C ATOM 907 O GLU A 56 1.798 0.335 -8.160 1.00 0.00 O ATOM 908 CB GLU A 56 -0.471 -1.898 -7.582 1.00 0.00 C ATOM 909 CG GLU A 56 -0.581 -0.974 -6.387 1.00 0.00 C ATOM 910 CD GLU A 56 -2.010 -0.789 -5.906 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.914 -1.450 -6.457 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.219 0.018 -4.976 1.00 0.00 O ATOM 0 H GLU A 56 1.288 -3.749 -7.314 1.00 0.00 H new ATOM 0 HA GLU A 56 0.762 -1.746 -9.298 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.214 -1.610 -8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.710 -2.915 -7.270 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.022 -1.372 -5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.163 -0.002 -6.647 1.00 0.00 H new ATOM 919 N TRP A 57 2.378 -1.062 -6.487 1.00 0.00 N ATOM 920 CA TRP A 57 3.184 -0.062 -5.822 1.00 0.00 C ATOM 921 C TRP A 57 4.308 0.412 -6.729 1.00 0.00 C ATOM 922 O TRP A 57 4.379 1.595 -7.049 1.00 0.00 O ATOM 923 CB TRP A 57 3.738 -0.572 -4.491 1.00 0.00 C ATOM 924 CG TRP A 57 4.274 0.551 -3.665 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.539 0.687 -3.194 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.562 1.730 -3.258 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.666 1.873 -2.537 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.467 2.535 -2.563 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.248 2.183 -3.426 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.110 3.773 -2.034 1.00 0.00 C ATOM 931 CZ3 TRP A 57 1.895 3.410 -2.903 1.00 0.00 C ATOM 932 CH2 TRP A 57 2.824 4.193 -2.213 1.00 0.00 C ATOM 0 H TRP A 57 2.349 -1.971 -6.025 1.00 0.00 H new ATOM 0 HA TRP A 57 2.536 0.786 -5.601 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.952 -1.089 -3.941 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.528 -1.300 -4.677 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.329 -0.038 -3.321 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.519 2.215 -2.095 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.523 1.582 -3.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 4.826 4.380 -1.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 0.885 3.771 -3.029 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.518 5.149 -1.814 1.00 0.00 H new ATOM 943 N LYS A 58 5.179 -0.497 -7.165 1.00 0.00 N ATOM 944 CA LYS A 58 6.279 -0.107 -8.048 1.00 0.00 C ATOM 945 C LYS A 58 5.758 0.678 -9.237 1.00 0.00 C ATOM 946 O LYS A 58 6.226 1.783 -9.517 1.00 0.00 O ATOM 947 CB LYS A 58 7.098 -1.301 -8.552 1.00 0.00 C ATOM 948 CG LYS A 58 6.387 -2.613 -8.478 1.00 0.00 C ATOM 949 CD LYS A 58 6.813 -3.537 -9.612 1.00 0.00 C ATOM 950 CE LYS A 58 6.924 -4.984 -9.159 1.00 0.00 C ATOM 951 NZ LYS A 58 8.340 -5.432 -9.061 1.00 0.00 N ATOM 0 H LYS A 58 5.148 -1.489 -6.928 1.00 0.00 H new ATOM 0 HA LYS A 58 6.941 0.516 -7.447 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.388 -1.116 -9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.018 -1.367 -7.970 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.596 -3.089 -7.520 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.310 -2.449 -8.524 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.092 -3.467 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.774 -3.206 -10.007 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.440 -5.098 -8.189 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.389 -5.625 -9.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.370 -6.424 -8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.796 -5.348 -9.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.845 -4.838 -8.373 1.00 0.00 H new ATOM 965 N ARG A 59 4.785 0.102 -9.945 1.00 0.00 N ATOM 966 CA ARG A 59 4.216 0.760 -11.112 1.00 0.00 C ATOM 967 C ARG A 59 3.741 2.170 -10.771 1.00 0.00 C ATOM 968 O ARG A 59 3.776 3.067 -11.611 1.00 0.00 O ATOM 969 CB ARG A 59 3.070 -0.077 -11.677 1.00 0.00 C ATOM 970 CG ARG A 59 3.556 -1.330 -12.391 1.00 0.00 C ATOM 971 CD ARG A 59 2.526 -1.861 -13.374 1.00 0.00 C ATOM 972 NE ARG A 59 3.102 -2.063 -14.699 1.00 0.00 N ATOM 973 CZ ARG A 59 4.114 -2.892 -14.951 1.00 0.00 C ATOM 974 NH1 ARG A 59 4.641 -3.628 -13.980 1.00 0.00 N ATOM 975 NH2 ARG A 59 4.596 -2.992 -16.179 1.00 0.00 N ATOM 0 H ARG A 59 4.381 -0.810 -9.730 1.00 0.00 H new ATOM 0 HA ARG A 59 4.993 0.848 -11.871 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.400 -0.362 -10.866 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.490 0.530 -12.372 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.483 -1.109 -12.921 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.786 -2.101 -11.655 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.122 -2.804 -13.005 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.693 -1.162 -13.442 1.00 0.00 H new ATOM 0 HE ARG A 59 2.706 -1.538 -15.479 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.271 -3.562 -13.032 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.416 -4.260 -14.182 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.193 -2.435 -16.932 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.371 -3.626 -16.373 1.00 0.00 H new ATOM 989 N ARG A 60 3.315 2.359 -9.528 1.00 0.00 N ATOM 990 CA ARG A 60 2.844 3.660 -9.066 1.00 0.00 C ATOM 991 C ARG A 60 4.002 4.491 -8.516 1.00 0.00 C ATOM 992 O ARG A 60 3.992 5.721 -8.584 1.00 0.00 O ATOM 993 CB ARG A 60 1.770 3.474 -7.985 1.00 0.00 C ATOM 994 CG ARG A 60 0.349 3.635 -8.504 1.00 0.00 C ATOM 995 CD ARG A 60 -0.161 5.054 -8.302 1.00 0.00 C ATOM 996 NE ARG A 60 -1.082 5.154 -7.170 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.412 5.156 -7.280 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.996 5.049 -8.467 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.163 5.266 -6.193 1.00 0.00 N ATOM 0 H ARG A 60 3.286 1.626 -8.820 1.00 0.00 H new ATOM 0 HA ARG A 60 2.412 4.192 -9.914 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.877 2.482 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.941 4.197 -7.187 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.317 3.383 -9.564 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.309 2.934 -7.990 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.685 5.723 -8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.664 5.390 -9.209 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.681 5.227 -6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.427 4.964 -9.309 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.014 5.052 -8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.724 5.349 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.180 5.268 -6.274 1.00 0.00 H new