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+ -152:sc= -0.0449 (180deg=-0.465) USER MOD Single : A 21 ASN : amide:sc= -0.0818 K(o=-0.082,f=-0.89) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.105 USER MOD Single : A 40 THR OG1 : rot 82:sc= -0.69! USER MOD Single : A 46 ASN : amide:sc= -2.38! X(o=-2.4!,f=-2.1) USER MOD Single : A 48 SER OG : rot -95:sc= 0.0402 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.21 USER MOD Single : A 51 SER OG : rot 83:sc= -0.12! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.757 -1.586 -2.851 1.00 0.00 N ATOM 195 CA ARG A 12 -0.326 -1.660 -3.156 1.00 0.00 C ATOM 196 C ARG A 12 0.527 -0.681 -2.383 1.00 0.00 C ATOM 197 O ARG A 12 1.112 0.217 -2.977 1.00 0.00 O ATOM 198 CB ARG A 12 -0.055 -1.404 -4.636 1.00 0.00 C ATOM 199 CG ARG A 12 -0.385 0.031 -5.110 1.00 0.00 C ATOM 200 CD ARG A 12 -1.668 0.584 -4.497 1.00 0.00 C ATOM 201 NE ARG A 12 -2.197 1.731 -5.238 1.00 0.00 N ATOM 202 CZ ARG A 12 -1.950 3.004 -4.935 1.00 0.00 C ATOM 203 NH1 ARG A 12 -1.119 3.321 -3.949 1.00 0.00 N ATOM 204 NH2 ARG A 12 -2.534 3.969 -5.635 1.00 0.00 N ATOM 0 HA ARG A 12 -0.051 -2.673 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.996 -1.608 -4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.638 -2.111 -5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.445 0.691 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.477 0.036 -6.196 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.421 -0.203 -4.468 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.476 0.880 -3.466 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.796 1.542 -6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.660 2.585 -3.412 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.940 4.301 -3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.167 3.733 -6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.350 4.946 -5.409 1.00 0.00 H new ATOM 218 N ILE A 13 0.680 -0.863 -1.090 1.00 0.00 N ATOM 219 CA ILE A 13 1.559 0.031 -0.361 1.00 0.00 C ATOM 220 C ILE A 13 1.044 1.471 -0.379 1.00 0.00 C ATOM 221 O ILE A 13 0.641 1.981 -1.422 1.00 0.00 O ATOM 222 CB ILE A 13 2.938 0.034 -1.051 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.408 -1.390 -1.369 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.968 0.797 -0.239 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.889 -2.172 -0.176 1.00 0.00 C ATOM 0 H ILE A 13 0.228 -1.591 -0.537 1.00 0.00 H new ATOM 0 HA ILE A 13 1.611 -0.319 0.670 1.00 0.00 H new ATOM 0 HB ILE A 13 2.826 0.558 -2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.587 -1.934 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.213 -1.338 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.927 0.777 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.643 1.830 -0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.075 0.332 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.201 -3.166 -0.495 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.733 -1.656 0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.081 -2.261 0.550 1.00 0.00 H new ATOM 237 N VAL A 14 1.092 2.133 0.763 1.00 0.00 N ATOM 238 CA VAL A 14 0.665 3.525 0.845 1.00 0.00 C ATOM 239 C VAL A 14 1.862 4.444 1.092 1.00 0.00 C ATOM 240 O VAL A 14 1.765 5.658 0.913 1.00 0.00 O ATOM 241 CB VAL A 14 -0.386 3.760 1.951 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.006 3.008 3.203 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.535 5.245 2.256 1.00 0.00 C ATOM 0 H VAL A 14 1.420 1.736 1.643 1.00 0.00 H new ATOM 0 HA VAL A 14 0.204 3.760 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.345 3.387 1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.756 3.183 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.048 1.941 2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.965 3.356 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.281 5.383 3.038 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.421 5.645 2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.852 5.771 1.356 1.00 0.00 H new ATOM 253 N ASP A 15 3.001 3.868 1.467 1.00 0.00 N ATOM 254 CA ASP A 15 4.195 4.670 1.701 1.00 0.00 C ATOM 255 C ASP A 15 5.423 3.781 1.768 1.00 0.00 C ATOM 256 O ASP A 15 5.310 2.558 1.780 1.00 0.00 O ATOM 257 CB ASP A 15 4.069 5.502 2.979 1.00 0.00 C ATOM 258 CG ASP A 15 4.547 6.929 2.793 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.197 7.543 1.764 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.272 7.433 3.677 1.00 0.00 O ATOM 0 H ASP A 15 3.121 2.866 1.613 1.00 0.00 H new ATOM 0 HA ASP A 15 4.303 5.360 0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.028 5.510 3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.646 5.030 3.774 1.00 0.00 H new ATOM 265 N GLU A 16 6.594 4.389 1.780 1.00 0.00 N ATOM 266 CA GLU A 16 7.823 3.621 1.821 1.00 0.00 C ATOM 267 C GLU A 16 8.941 4.398 2.516 1.00 0.00 C ATOM 268 O GLU A 16 9.026 5.624 2.430 1.00 0.00 O ATOM 269 CB GLU A 16 8.210 3.190 0.398 1.00 0.00 C ATOM 270 CG GLU A 16 7.508 3.999 -0.678 1.00 0.00 C ATOM 271 CD GLU A 16 7.736 5.493 -0.532 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.912 5.913 -0.500 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.740 6.241 -0.450 1.00 0.00 O ATOM 0 H GLU A 16 6.720 5.401 1.762 1.00 0.00 H new ATOM 0 HA GLU A 16 7.662 2.721 2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.288 3.290 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.970 2.135 0.266 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.861 3.676 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.438 3.794 -0.641 1.00 0.00 H new ATOM 280 N LYS A 17 9.800 3.647 3.190 1.00 0.00 N ATOM 281 CA LYS A 17 10.940 4.178 3.919 1.00 0.00 C ATOM 282 C LYS A 17 12.224 3.509 3.467 1.00 0.00 C ATOM 283 O LYS A 17 12.358 2.268 3.516 1.00 0.00 O ATOM 284 CB LYS A 17 10.788 3.976 5.425 1.00 0.00 C ATOM 285 CG LYS A 17 10.464 5.250 6.187 1.00 0.00 C ATOM 286 CD LYS A 17 9.207 5.101 7.024 1.00 0.00 C ATOM 287 CE LYS A 17 9.244 3.849 7.890 1.00 0.00 C ATOM 288 NZ LYS A 17 9.022 4.162 9.330 1.00 0.00 N ATOM 0 H LYS A 17 9.721 2.632 3.246 1.00 0.00 H new ATOM 0 HA LYS A 17 10.982 5.246 3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.000 3.245 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.712 3.553 5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.302 5.510 6.833 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.337 6.072 5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.089 5.978 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.337 5.063 6.368 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.481 3.149 7.549 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.207 3.353 7.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.498 3.448 9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.410 5.103 9.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.002 4.154 9.534 1.00 0.00 H new ATOM 302 N LEU A 18 13.167 4.352 3.081 1.00 0.00 N ATOM 303 CA LEU A 18 14.476 3.912 2.644 1.00 0.00 C ATOM 304 C LEU A 18 15.546 4.381 3.614 1.00 0.00 C ATOM 305 O LEU A 18 15.311 5.264 4.438 1.00 0.00 O ATOM 306 CB LEU A 18 14.790 4.440 1.242 1.00 0.00 C ATOM 307 CG LEU A 18 13.589 4.569 0.303 1.00 0.00 C ATOM 308 CD1 LEU A 18 14.030 5.087 -1.058 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.878 3.233 0.168 1.00 0.00 C ATOM 0 H LEU A 18 13.043 5.364 3.063 1.00 0.00 H new ATOM 0 HA LEU A 18 14.469 2.822 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.261 5.418 1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.522 3.778 0.779 1.00 0.00 H new ATOM 0 HG LEU A 18 12.889 5.288 0.729 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.163 5.173 -1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.495 6.066 -0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.748 4.394 -1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.026 3.341 -0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.568 2.493 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.529 2.906 1.148 1.00 0.00 H new ATOM 321 N ASP A 19 16.721 3.789 3.500 1.00 0.00 N ATOM 322 CA ASP A 19 17.843 4.142 4.361 1.00 0.00 C ATOM 323 C ASP A 19 18.828 5.041 3.614 1.00 0.00 C ATOM 324 O ASP A 19 18.597 5.401 2.459 1.00 0.00 O ATOM 325 CB ASP A 19 18.540 2.872 4.859 1.00 0.00 C ATOM 326 CG ASP A 19 19.177 2.073 3.736 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.201 2.570 2.591 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.651 0.948 4.004 1.00 0.00 O ATOM 0 H ASP A 19 16.927 3.059 2.818 1.00 0.00 H new ATOM 0 HA ASP A 19 17.467 4.694 5.222 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.306 3.144 5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.816 2.245 5.379 1.00 0.00 H new ATOM 333 N ARG A 20 19.928 5.394 4.273 1.00 0.00 N ATOM 334 CA ARG A 20 20.948 6.247 3.664 1.00 0.00 C ATOM 335 C ARG A 20 21.626 5.560 2.472 1.00 0.00 C ATOM 336 O ARG A 20 22.461 6.160 1.793 1.00 0.00 O ATOM 337 CB ARG A 20 22.003 6.637 4.701 1.00 0.00 C ATOM 338 CG ARG A 20 22.566 5.452 5.473 1.00 0.00 C ATOM 339 CD ARG A 20 22.568 5.708 6.972 1.00 0.00 C ATOM 340 NE ARG A 20 23.144 4.587 7.715 1.00 0.00 N ATOM 341 CZ ARG A 20 22.456 3.511 8.086 1.00 0.00 C ATOM 342 NH1 ARG A 20 21.164 3.403 7.792 1.00 0.00 N ATOM 343 NH2 ARG A 20 23.057 2.543 8.764 1.00 0.00 N ATOM 0 H ARG A 20 20.137 5.104 5.228 1.00 0.00 H new ATOM 0 HA ARG A 20 20.447 7.143 3.298 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.820 7.154 4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.564 7.344 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.975 4.562 5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.583 5.249 5.137 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.135 6.614 7.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.547 5.883 7.312 1.00 0.00 H new ATOM 0 HE ARG A 20 24.132 4.633 7.963 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.694 4.148 7.279 1.00 0.00 H new ATOM 0 HH12 ARG A 20 20.643 2.575 8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.046 2.624 9.000 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.530 1.717 9.049 1.00 0.00 H new ATOM 357 N ASN A 21 21.269 4.302 2.232 1.00 0.00 N ATOM 358 CA ASN A 21 21.843 3.531 1.137 1.00 0.00 C ATOM 359 C ASN A 21 20.866 3.420 -0.026 1.00 0.00 C ATOM 360 O ASN A 21 21.223 2.952 -1.109 1.00 0.00 O ATOM 361 CB ASN A 21 22.184 2.127 1.632 1.00 0.00 C ATOM 362 CG ASN A 21 23.626 1.977 2.048 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.530 2.552 1.443 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.845 1.193 3.096 1.00 0.00 N ATOM 0 H ASN A 21 20.580 3.793 2.786 1.00 0.00 H new ATOM 0 HA ASN A 21 22.741 4.043 0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.541 1.881 2.477 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.963 1.407 0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.796 1.046 3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 21 23.062 0.738 3.565 1.00 0.00 H new ATOM 371 N GLY A 22 19.625 3.820 0.210 1.00 0.00 N ATOM 372 CA GLY A 22 18.612 3.722 -0.815 1.00 0.00 C ATOM 373 C GLY A 22 17.930 2.369 -0.770 1.00 0.00 C ATOM 374 O GLY A 22 17.171 2.007 -1.668 1.00 0.00 O ATOM 0 H GLY A 22 19.303 4.211 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.873 4.512 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.064 3.874 -1.795 1.00 0.00 H new ATOM 378 N ALA A 23 18.209 1.632 0.300 1.00 0.00 N ATOM 379 CA ALA A 23 17.641 0.321 0.515 1.00 0.00 C ATOM 380 C ALA A 23 16.336 0.459 1.278 1.00 0.00 C ATOM 381 O ALA A 23 16.282 1.090 2.329 1.00 0.00 O ATOM 382 CB ALA A 23 18.626 -0.557 1.275 1.00 0.00 C ATOM 0 H ALA A 23 18.840 1.936 1.042 1.00 0.00 H new ATOM 0 HA ALA A 23 17.438 -0.154 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.188 -1.543 1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.546 -0.656 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.850 -0.102 2.240 1.00 0.00 H new ATOM 388 N VAL A 24 15.291 -0.136 0.742 1.00 0.00 N ATOM 389 CA VAL A 24 13.979 -0.075 1.368 1.00 0.00 C ATOM 390 C VAL A 24 13.974 -0.865 2.665 1.00 0.00 C ATOM 391 O VAL A 24 14.191 -2.074 2.658 1.00 0.00 O ATOM 392 CB VAL A 24 12.900 -0.612 0.417 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.506 -0.234 0.905 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.158 -0.080 -0.987 1.00 0.00 C ATOM 0 H VAL A 24 15.321 -0.669 -0.127 1.00 0.00 H new ATOM 0 HA VAL A 24 13.755 0.968 1.592 1.00 0.00 H new ATOM 0 HB VAL A 24 12.949 -1.701 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.760 -0.626 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.340 -0.657 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.420 0.851 0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.394 -0.459 -1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.125 1.009 -0.975 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.140 -0.409 -1.326 1.00 0.00 H new ATOM 404 N LYS A 25 13.725 -0.184 3.780 1.00 0.00 N ATOM 405 CA LYS A 25 13.709 -0.843 5.079 1.00 0.00 C ATOM 406 C LYS A 25 12.299 -0.978 5.632 1.00 0.00 C ATOM 407 O LYS A 25 12.069 -1.774 6.543 1.00 0.00 O ATOM 408 CB LYS A 25 14.567 -0.072 6.084 1.00 0.00 C ATOM 409 CG LYS A 25 16.061 -0.160 5.812 1.00 0.00 C ATOM 410 CD LYS A 25 16.643 -1.468 6.330 1.00 0.00 C ATOM 411 CE LYS A 25 16.821 -2.485 5.213 1.00 0.00 C ATOM 412 NZ LYS A 25 16.272 -3.820 5.584 1.00 0.00 N ATOM 0 H LYS A 25 13.533 0.817 3.809 1.00 0.00 H new ATOM 0 HA LYS A 25 14.118 -1.842 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.267 0.976 6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.367 -0.452 7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.243 -0.078 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.569 0.679 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.605 -1.276 6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.987 -1.880 7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.324 -2.126 4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.880 -2.581 4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.413 -4.484 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.764 -4.175 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.256 -3.733 5.786 1.00 0.00 H new ATOM 426 N LEU A 26 11.353 -0.208 5.103 1.00 0.00 N ATOM 427 CA LEU A 26 9.984 -0.287 5.614 1.00 0.00 C ATOM 428 C LEU A 26 8.951 0.219 4.626 1.00 0.00 C ATOM 429 O LEU A 26 9.267 0.944 3.710 1.00 0.00 O ATOM 430 CB LEU A 26 9.874 0.542 6.897 1.00 0.00 C ATOM 431 CG LEU A 26 9.787 -0.257 8.191 1.00 0.00 C ATOM 432 CD1 LEU A 26 9.985 0.660 9.393 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.448 -0.973 8.277 1.00 0.00 C ATOM 0 H LEU A 26 11.498 0.459 4.345 1.00 0.00 H new ATOM 0 HA LEU A 26 9.777 -1.341 5.799 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.739 1.203 6.957 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.991 1.177 6.823 1.00 0.00 H new ATOM 0 HG LEU A 26 10.579 -1.006 8.196 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.920 0.076 10.311 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.965 1.133 9.332 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.211 1.428 9.396 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.398 -1.541 9.206 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.641 -0.240 8.256 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.344 -1.652 7.431 1.00 0.00 H new ATOM 445 N TYR A 27 7.704 -0.174 4.825 1.00 0.00 N ATOM 446 CA TYR A 27 6.607 0.262 3.963 1.00 0.00 C ATOM 447 C TYR A 27 5.372 0.563 4.803 1.00 0.00 C ATOM 448 O TYR A 27 5.139 -0.063 5.834 1.00 0.00 O ATOM 449 CB TYR A 27 6.207 -0.803 2.933 1.00 0.00 C ATOM 450 CG TYR A 27 7.172 -1.027 1.789 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.257 -0.137 0.726 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.940 -2.169 1.754 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.101 -0.384 -0.343 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.775 -2.443 0.700 1.00 0.00 C ATOM 455 CZ TYR A 27 8.860 -1.546 -0.353 1.00 0.00 C ATOM 456 OH TYR A 27 9.693 -1.812 -1.414 1.00 0.00 O ATOM 0 H TYR A 27 7.420 -0.798 5.580 1.00 0.00 H new ATOM 0 HA TYR A 27 6.965 1.148 3.439 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.071 -1.750 3.456 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.239 -0.527 2.515 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.656 0.760 0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.884 -2.867 2.577 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.168 0.319 -1.160 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.361 -3.350 0.691 1.00 0.00 H new ATOM 0 HH TYR A 27 10.153 -2.664 -1.263 1.00 0.00 H new ATOM 466 N ARG A 28 4.574 1.496 4.325 1.00 0.00 N ATOM 467 CA ARG A 28 3.336 1.874 4.975 1.00 0.00 C ATOM 468 C ARG A 28 2.188 1.263 4.213 1.00 0.00 C ATOM 469 O ARG A 28 2.112 1.440 2.982 1.00 0.00 O ATOM 470 CB ARG A 28 3.186 3.388 4.974 1.00 0.00 C ATOM 471 CG ARG A 28 2.012 3.913 5.781 1.00 0.00 C ATOM 472 CD ARG A 28 2.123 5.416 5.945 1.00 0.00 C ATOM 473 NE ARG A 28 1.176 5.949 6.918 1.00 0.00 N ATOM 474 CZ ARG A 28 0.815 7.230 6.970 1.00 0.00 C ATOM 475 NH1 ARG A 28 1.299 8.100 6.092 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.034 7.642 7.901 1.00 0.00 N ATOM 0 H ARG A 28 4.768 2.016 3.469 1.00 0.00 H new ATOM 0 HA ARG A 28 3.342 1.519 6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.103 3.830 5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.081 3.728 3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.076 3.662 5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.990 3.433 6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.137 5.669 6.255 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.955 5.896 4.981 1.00 0.00 H new ATOM 0 HE ARG A 28 0.768 5.305 7.596 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.951 7.789 5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.019 9.080 6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.411 6.978 8.577 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.310 8.623 7.941 1.00 0.00 H new ATOM 490 N ILE A 29 1.317 0.538 4.937 1.00 0.00 N ATOM 491 CA ILE A 29 0.167 -0.135 4.328 1.00 0.00 C ATOM 492 C ILE A 29 -1.159 0.287 4.969 1.00 0.00 C ATOM 493 O ILE A 29 -1.496 -0.132 6.077 1.00 0.00 O ATOM 494 CB ILE A 29 0.329 -1.669 4.417 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.617 -2.075 3.675 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.912 -2.386 3.874 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.623 -3.475 3.100 1.00 0.00 C ATOM 0 H ILE A 29 1.392 0.406 5.946 1.00 0.00 H new ATOM 0 HA ILE A 29 0.138 0.168 3.281 1.00 0.00 H new ATOM 0 HB ILE A 29 0.421 -1.974 5.459 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.787 -1.367 2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.457 -1.980 4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.771 -3.464 3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.785 -2.093 4.457 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.063 -2.111 2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.574 -3.659 2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.490 -4.199 3.904 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.809 -3.577 2.382 1.00 0.00 H new ATOM 509 N ARG A 30 -1.914 1.095 4.233 1.00 0.00 N ATOM 510 CA ARG A 30 -3.213 1.592 4.669 1.00 0.00 C ATOM 511 C ARG A 30 -4.232 0.467 4.807 1.00 0.00 C ATOM 512 O ARG A 30 -4.822 0.054 3.813 1.00 0.00 O ATOM 513 CB ARG A 30 -3.727 2.618 3.648 1.00 0.00 C ATOM 514 CG ARG A 30 -4.285 3.893 4.259 1.00 0.00 C ATOM 515 CD ARG A 30 -3.394 5.086 3.958 1.00 0.00 C ATOM 516 NE ARG A 30 -3.674 6.224 4.829 1.00 0.00 N ATOM 517 CZ ARG A 30 -2.961 6.524 5.916 1.00 0.00 C ATOM 518 NH1 ARG A 30 -1.935 5.766 6.280 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.280 7.586 6.642 1.00 0.00 N ATOM 0 H ARG A 30 -1.639 1.426 3.308 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.087 2.053 5.649 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.912 2.880 2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.503 2.151 3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.286 4.077 3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.380 3.770 5.338 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.350 4.794 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.531 5.385 2.919 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.463 6.826 4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.685 4.946 5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.396 6.003 7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.069 8.172 6.369 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.736 7.817 7.473 1.00 0.00 H new ATOM 668 N ASP A 39 -3.840 2.676 10.134 1.00 0.00 N ATOM 669 CA ASP A 39 -2.949 1.842 9.326 1.00 0.00 C ATOM 670 C ASP A 39 -1.697 1.499 10.111 1.00 0.00 C ATOM 671 O ASP A 39 -1.506 2.007 11.218 1.00 0.00 O ATOM 672 CB ASP A 39 -2.584 2.601 8.052 1.00 0.00 C ATOM 673 CG ASP A 39 -3.812 3.238 7.433 1.00 0.00 C ATOM 674 OD1 ASP A 39 -4.728 2.488 7.033 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.866 4.481 7.363 1.00 0.00 O ATOM 0 HA ASP A 39 -3.453 0.911 9.066 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.846 3.370 8.281 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.123 1.920 7.337 1.00 0.00 H new ATOM 680 N THR A 40 -0.817 0.669 9.552 1.00 0.00 N ATOM 681 CA THR A 40 0.411 0.317 10.243 1.00 0.00 C ATOM 682 C THR A 40 1.561 0.157 9.257 1.00 0.00 C ATOM 683 O THR A 40 1.379 0.207 8.032 1.00 0.00 O ATOM 684 CB THR A 40 0.234 -0.976 11.037 1.00 0.00 C ATOM 685 OG1 THR A 40 1.490 -1.571 11.335 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.618 -2.001 10.319 1.00 0.00 C ATOM 0 H THR A 40 -0.933 0.236 8.636 1.00 0.00 H new ATOM 0 HA THR A 40 0.647 1.127 10.933 1.00 0.00 H new ATOM 0 HB THR A 40 -0.277 -0.684 11.955 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.879 -1.137 12.123 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.706 -2.896 10.934 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.610 -1.587 10.137 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.153 -2.259 9.368 1.00 0.00 H new ATOM 694 N TRP A 41 2.751 -0.015 9.809 1.00 0.00 N ATOM 695 CA TRP A 41 3.951 -0.164 9.013 1.00 0.00 C ATOM 696 C TRP A 41 4.463 -1.603 9.042 1.00 0.00 C ATOM 697 O TRP A 41 4.553 -2.235 10.096 1.00 0.00 O ATOM 698 CB TRP A 41 5.032 0.797 9.515 1.00 0.00 C ATOM 699 CG TRP A 41 4.683 2.235 9.282 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.812 2.998 10.010 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.182 3.079 8.240 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.744 4.266 9.481 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.576 4.340 8.396 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.085 2.891 7.192 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.842 5.405 7.540 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.350 3.949 6.344 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.730 5.193 6.523 1.00 0.00 C ATOM 0 H TRP A 41 2.909 -0.055 10.816 1.00 0.00 H new ATOM 0 HA TRP A 41 3.706 0.080 7.979 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.190 0.634 10.581 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.974 0.571 9.015 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.259 2.656 10.872 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.167 5.027 9.839 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.568 1.936 7.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.364 6.364 7.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.047 3.815 5.530 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.959 6.001 5.843 1.00 0.00 H new ATOM 718 N GLU A 42 4.812 -2.088 7.868 1.00 0.00 N ATOM 719 CA GLU A 42 5.339 -3.422 7.688 1.00 0.00 C ATOM 720 C GLU A 42 6.593 -3.345 6.833 1.00 0.00 C ATOM 721 O GLU A 42 6.622 -2.600 5.863 1.00 0.00 O ATOM 722 CB GLU A 42 4.312 -4.325 6.999 1.00 0.00 C ATOM 723 CG GLU A 42 2.894 -3.770 6.963 1.00 0.00 C ATOM 724 CD GLU A 42 1.844 -4.853 7.094 1.00 0.00 C ATOM 725 OE1 GLU A 42 1.794 -5.742 6.217 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.070 -4.814 8.073 1.00 0.00 O ATOM 0 H GLU A 42 4.736 -1.557 7.000 1.00 0.00 H new ATOM 0 HA GLU A 42 5.570 -3.845 8.666 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.640 -4.510 5.976 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.297 -5.289 7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.769 -3.048 7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.742 -3.232 6.027 1.00 0.00 H new ATOM 733 N PRO A 43 7.648 -4.102 7.163 1.00 0.00 N ATOM 734 CA PRO A 43 8.870 -4.073 6.374 1.00 0.00 C ATOM 735 C PRO A 43 8.631 -4.555 4.945 1.00 0.00 C ATOM 736 O PRO A 43 7.569 -5.087 4.629 1.00 0.00 O ATOM 737 CB PRO A 43 9.846 -4.997 7.102 1.00 0.00 C ATOM 738 CG PRO A 43 9.123 -5.568 8.282 1.00 0.00 C ATOM 739 CD PRO A 43 7.716 -5.024 8.299 1.00 0.00 C ATOM 0 HA PRO A 43 9.257 -3.058 6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.189 -5.792 6.440 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.730 -4.446 7.423 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.106 -6.656 8.224 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.640 -5.306 9.205 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.983 -5.825 8.201 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.504 -4.510 9.237 1.00 0.00 H new ATOM 747 N PRO A 44 9.648 -4.441 4.075 1.00 0.00 N ATOM 748 CA PRO A 44 9.566 -4.887 2.683 1.00 0.00 C ATOM 749 C PRO A 44 9.788 -6.375 2.564 1.00 0.00 C ATOM 750 O PRO A 44 9.110 -7.076 1.818 1.00 0.00 O ATOM 751 CB PRO A 44 10.708 -4.121 2.047 1.00 0.00 C ATOM 752 CG PRO A 44 11.734 -4.092 3.081 1.00 0.00 C ATOM 753 CD PRO A 44 10.994 -3.927 4.389 1.00 0.00 C ATOM 0 HA PRO A 44 8.594 -4.708 2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.066 -4.615 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.402 -3.115 1.760 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.320 -5.011 3.076 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.430 -3.269 2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.465 -4.493 5.193 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.964 -2.885 4.707 1.00 0.00 H new ATOM 761 N GLU A 45 10.775 -6.836 3.293 1.00 0.00 N ATOM 762 CA GLU A 45 11.133 -8.251 3.303 1.00 0.00 C ATOM 763 C GLU A 45 9.888 -9.099 3.566 1.00 0.00 C ATOM 764 O GLU A 45 9.786 -10.237 3.106 1.00 0.00 O ATOM 765 CB GLU A 45 12.194 -8.519 4.370 1.00 0.00 C ATOM 766 CG GLU A 45 13.617 -8.440 3.842 1.00 0.00 C ATOM 767 CD GLU A 45 14.639 -8.908 4.858 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.384 -8.753 6.071 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.694 -9.432 4.441 1.00 0.00 O ATOM 0 H GLU A 45 11.355 -6.253 3.896 1.00 0.00 H new ATOM 0 HA GLU A 45 11.545 -8.521 2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.074 -7.799 5.179 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.027 -9.508 4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.701 -9.047 2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.838 -7.412 3.556 1.00 0.00 H new ATOM 776 N ASN A 46 8.930 -8.516 4.291 1.00 0.00 N ATOM 777 CA ASN A 46 7.678 -9.180 4.596 1.00 0.00 C ATOM 778 C ASN A 46 6.865 -9.350 3.322 1.00 0.00 C ATOM 779 O ASN A 46 6.057 -10.271 3.193 1.00 0.00 O ATOM 780 CB ASN A 46 6.885 -8.344 5.592 1.00 0.00 C ATOM 781 CG ASN A 46 7.388 -8.471 7.014 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.468 -9.008 7.262 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.595 -7.975 7.956 1.00 0.00 N ATOM 0 H ASN A 46 9.008 -7.575 4.677 1.00 0.00 H new ATOM 0 HA ASN A 46 7.887 -10.159 5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.926 -7.297 5.291 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.838 -8.645 5.556 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.872 -8.030 8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.709 -7.539 7.700 1.00 0.00 H new ATOM 790 N LEU A 47 7.092 -8.437 2.389 1.00 0.00 N ATOM 791 CA LEU A 47 6.402 -8.453 1.113 1.00 0.00 C ATOM 792 C LEU A 47 7.194 -9.257 0.100 1.00 0.00 C ATOM 793 O LEU A 47 7.043 -9.069 -1.107 1.00 0.00 O ATOM 794 CB LEU A 47 6.226 -7.049 0.554 1.00 0.00 C ATOM 795 CG LEU A 47 6.481 -5.893 1.517 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.689 -4.624 0.733 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.347 -5.712 2.503 1.00 0.00 C ATOM 0 H LEU A 47 7.756 -7.670 2.496 1.00 0.00 H new ATOM 0 HA LEU A 47 5.423 -8.901 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.895 -6.936 -0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.208 -6.958 0.175 1.00 0.00 H new ATOM 0 HG LEU A 47 7.376 -6.128 2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.871 -3.798 1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.547 -4.742 0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.799 -4.413 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.573 -4.878 3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.424 -5.505 1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.227 -6.622 3.090 1.00 0.00 H new ATOM 809 N SER A 48 8.017 -10.175 0.575 1.00 0.00 N ATOM 810 CA SER A 48 8.802 -11.015 -0.319 1.00 0.00 C ATOM 811 C SER A 48 7.913 -12.100 -0.912 1.00 0.00 C ATOM 812 O SER A 48 8.362 -13.215 -1.187 1.00 0.00 O ATOM 813 CB SER A 48 9.983 -11.638 0.428 1.00 0.00 C ATOM 814 OG SER A 48 9.553 -12.670 1.296 1.00 0.00 O ATOM 0 H SER A 48 8.160 -10.359 1.568 1.00 0.00 H new ATOM 0 HA SER A 48 9.199 -10.400 -1.126 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.700 -12.038 -0.289 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.500 -10.869 1.001 1.00 0.00 H new ATOM 0 HG SER A 48 9.427 -12.308 2.198 1.00 0.00 H new ATOM 820 N GLY A 49 6.645 -11.753 -1.103 1.00 0.00 N ATOM 821 CA GLY A 49 5.686 -12.671 -1.662 1.00 0.00 C ATOM 822 C GLY A 49 4.438 -11.972 -2.176 1.00 0.00 C ATOM 823 O GLY A 49 3.587 -12.612 -2.794 1.00 0.00 O ATOM 0 H GLY A 49 6.265 -10.834 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.151 -13.223 -2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.403 -13.401 -0.904 1.00 0.00 H new ATOM 827 N CYS A 50 4.308 -10.655 -1.931 1.00 0.00 N ATOM 828 CA CYS A 50 3.139 -9.928 -2.400 1.00 0.00 C ATOM 829 C CYS A 50 2.937 -10.180 -3.881 1.00 0.00 C ATOM 830 O CYS A 50 1.987 -10.864 -4.265 1.00 0.00 O ATOM 831 CB CYS A 50 3.262 -8.428 -2.102 1.00 0.00 C ATOM 832 SG CYS A 50 2.353 -7.891 -0.632 1.00 0.00 S ATOM 0 H CYS A 50 4.989 -10.092 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 50 2.263 -10.292 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.316 -8.179 -1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.902 -7.866 -2.964 1.00 0.00 H new ATOM 0 HG CYS A 50 2.519 -6.613 -0.462 1.00 0.00 H new ATOM 838 N SER A 51 3.823 -9.656 -4.722 1.00 0.00 N ATOM 839 CA SER A 51 3.765 -9.845 -6.169 1.00 0.00 C ATOM 840 C SER A 51 2.817 -8.874 -6.871 1.00 0.00 C ATOM 841 O SER A 51 3.261 -8.025 -7.658 1.00 0.00 O ATOM 842 CB SER A 51 3.405 -11.293 -6.521 1.00 0.00 C ATOM 843 OG SER A 51 3.878 -12.190 -5.532 1.00 0.00 O ATOM 0 H SER A 51 4.609 -9.083 -4.416 1.00 0.00 H new ATOM 0 HA SER A 51 4.766 -9.625 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.323 -11.389 -6.617 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.835 -11.553 -7.488 1.00 0.00 H new ATOM 0 HG SER A 51 3.238 -12.226 -4.791 1.00 0.00 H new ATOM 849 N ALA A 52 1.531 -8.961 -6.572 1.00 0.00 N ATOM 850 CA ALA A 52 0.563 -8.065 -7.191 1.00 0.00 C ATOM 851 C ALA A 52 0.617 -6.704 -6.531 1.00 0.00 C ATOM 852 O ALA A 52 0.566 -5.668 -7.192 1.00 0.00 O ATOM 853 CB ALA A 52 -0.837 -8.656 -7.109 1.00 0.00 C ATOM 0 H ALA A 52 1.135 -9.632 -5.914 1.00 0.00 H new ATOM 0 HA ALA A 52 0.816 -7.945 -8.244 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.548 -7.974 -7.576 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.858 -9.614 -7.628 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.109 -8.804 -6.064 1.00 0.00 H new ATOM 859 N VAL A 53 0.730 -6.729 -5.219 1.00 0.00 N ATOM 860 CA VAL A 53 0.795 -5.520 -4.423 1.00 0.00 C ATOM 861 C VAL A 53 2.092 -4.760 -4.660 1.00 0.00 C ATOM 862 O VAL A 53 2.090 -3.530 -4.749 1.00 0.00 O ATOM 863 CB VAL A 53 0.696 -5.866 -2.926 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.647 -4.616 -2.076 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.501 -6.764 -2.649 1.00 0.00 C ATOM 0 H VAL A 53 0.779 -7.589 -4.673 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.042 -4.890 -4.724 1.00 0.00 H new ATOM 0 HB VAL A 53 1.597 -6.416 -2.654 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.577 -4.894 -1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.552 -4.030 -2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.224 -4.022 -2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.546 -6.992 -1.584 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.416 -6.254 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.400 -7.690 -3.215 1.00 0.00 H new ATOM 875 N LEU A 54 3.205 -5.481 -4.751 1.00 0.00 N ATOM 876 CA LEU A 54 4.483 -4.824 -4.973 1.00 0.00 C ATOM 877 C LEU A 54 4.520 -4.257 -6.364 1.00 0.00 C ATOM 878 O LEU A 54 4.945 -3.123 -6.572 1.00 0.00 O ATOM 879 CB LEU A 54 5.670 -5.780 -4.816 1.00 0.00 C ATOM 880 CG LEU A 54 5.727 -6.582 -3.522 1.00 0.00 C ATOM 881 CD1 LEU A 54 6.980 -7.445 -3.497 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.691 -5.654 -2.311 1.00 0.00 C ATOM 0 H LEU A 54 3.247 -6.497 -4.676 1.00 0.00 H new ATOM 0 HA LEU A 54 4.572 -4.040 -4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.658 -6.480 -5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.589 -5.200 -4.899 1.00 0.00 H new ATOM 0 HG LEU A 54 4.853 -7.232 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.011 -8.014 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.966 -8.132 -4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.862 -6.808 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.733 -6.247 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.546 -4.979 -2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.769 -5.073 -2.325 1.00 0.00 H new ATOM 894 N ALA A 55 4.096 -5.063 -7.325 1.00 0.00 N ATOM 895 CA ALA A 55 4.118 -4.629 -8.700 1.00 0.00 C ATOM 896 C ALA A 55 3.174 -3.463 -8.963 1.00 0.00 C ATOM 897 O ALA A 55 3.502 -2.572 -9.766 1.00 0.00 O ATOM 898 CB ALA A 55 3.800 -5.791 -9.631 1.00 0.00 C ATOM 0 H ALA A 55 3.739 -6.007 -7.175 1.00 0.00 H new ATOM 0 HA ALA A 55 5.128 -4.272 -8.903 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.821 -5.445 -10.665 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.542 -6.578 -9.497 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.809 -6.182 -9.399 1.00 0.00 H new ATOM 904 N GLU A 56 2.002 -3.421 -8.314 1.00 0.00 N ATOM 905 CA GLU A 56 1.125 -2.338 -8.604 1.00 0.00 C ATOM 906 C GLU A 56 1.669 -1.090 -7.899 1.00 0.00 C ATOM 907 O GLU A 56 1.599 -0.017 -8.457 1.00 0.00 O ATOM 908 CB GLU A 56 -0.338 -2.707 -8.299 1.00 0.00 C ATOM 909 CG GLU A 56 -0.942 -2.014 -7.135 1.00 0.00 C ATOM 910 CD GLU A 56 -2.240 -2.657 -6.677 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.186 -3.781 -6.135 1.00 0.00 O ATOM 912 OE2 GLU A 56 -3.308 -2.035 -6.860 1.00 0.00 O ATOM 0 H GLU A 56 1.673 -4.097 -7.625 1.00 0.00 H new ATOM 0 HA GLU A 56 1.100 -2.107 -9.669 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.940 -2.491 -9.181 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.395 -3.782 -8.130 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.231 -2.013 -6.309 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -1.130 -0.972 -7.395 1.00 0.00 H new ATOM 919 N TRP A 57 2.266 -1.238 -6.690 1.00 0.00 N ATOM 920 CA TRP A 57 2.863 -0.079 -5.993 1.00 0.00 C ATOM 921 C TRP A 57 3.879 0.591 -6.913 1.00 0.00 C ATOM 922 O TRP A 57 3.749 1.769 -7.246 1.00 0.00 O ATOM 923 CB TRP A 57 3.566 -0.497 -4.677 1.00 0.00 C ATOM 924 CG TRP A 57 4.334 0.625 -3.991 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.675 0.645 -3.667 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.807 1.887 -3.541 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.002 1.847 -3.091 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.879 2.620 -2.996 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.537 2.473 -3.558 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.716 3.901 -2.473 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.379 3.742 -3.036 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.464 4.444 -2.501 1.00 0.00 C ATOM 0 H TRP A 57 2.345 -2.124 -6.191 1.00 0.00 H new ATOM 0 HA TRP A 57 2.059 0.612 -5.740 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.817 -0.884 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.255 -1.314 -4.891 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.366 -0.166 -3.841 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.935 2.120 -2.783 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.693 1.942 -3.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.552 4.446 -2.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.401 4.200 -3.041 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.308 5.435 -2.102 1.00 0.00 H new ATOM 943 N LYS A 58 4.891 -0.175 -7.324 1.00 0.00 N ATOM 944 CA LYS A 58 5.929 0.355 -8.209 1.00 0.00 C ATOM 945 C LYS A 58 5.314 1.082 -9.398 1.00 0.00 C ATOM 946 O LYS A 58 5.678 2.219 -9.695 1.00 0.00 O ATOM 947 CB LYS A 58 6.900 -0.716 -8.711 1.00 0.00 C ATOM 948 CG LYS A 58 6.438 -2.130 -8.513 1.00 0.00 C ATOM 949 CD LYS A 58 6.959 -3.041 -9.611 1.00 0.00 C ATOM 950 CE LYS A 58 7.635 -4.259 -9.018 1.00 0.00 C ATOM 951 NZ LYS A 58 7.616 -5.425 -9.944 1.00 0.00 N ATOM 0 H LYS A 58 5.014 -1.153 -7.062 1.00 0.00 H new ATOM 0 HA LYS A 58 6.503 1.057 -7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.080 -0.553 -9.774 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.855 -0.587 -8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.779 -2.494 -7.544 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.349 -2.160 -8.499 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.135 -3.352 -10.254 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.665 -2.496 -10.238 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.667 -4.013 -8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.138 -4.530 -8.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.090 -6.234 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.631 -5.679 -10.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.113 -5.178 -10.823 1.00 0.00 H new ATOM 965 N ARG A 59 4.383 0.425 -10.088 1.00 0.00 N ATOM 966 CA ARG A 59 3.739 1.045 -11.244 1.00 0.00 C ATOM 967 C ARG A 59 2.986 2.325 -10.844 1.00 0.00 C ATOM 968 O ARG A 59 2.778 3.221 -11.663 1.00 0.00 O ATOM 969 CB ARG A 59 2.784 0.058 -11.920 1.00 0.00 C ATOM 970 CG ARG A 59 3.477 -1.195 -12.440 1.00 0.00 C ATOM 971 CD ARG A 59 2.646 -1.919 -13.493 1.00 0.00 C ATOM 972 NE ARG A 59 1.212 -1.649 -13.363 1.00 0.00 N ATOM 973 CZ ARG A 59 0.484 -1.010 -14.280 1.00 0.00 C ATOM 974 NH1 ARG A 59 1.045 -0.553 -15.394 1.00 0.00 N ATOM 975 NH2 ARG A 59 -0.815 -0.830 -14.081 1.00 0.00 N ATOM 0 H ARG A 59 4.062 -0.519 -9.872 1.00 0.00 H new ATOM 0 HA ARG A 59 4.521 1.320 -11.952 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.010 -0.232 -11.209 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.284 0.558 -12.749 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.443 -0.923 -12.866 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.674 -1.871 -11.608 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.980 -1.616 -14.485 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.819 -2.992 -13.412 1.00 0.00 H new ATOM 0 HE ARG A 59 0.740 -1.970 -12.518 1.00 0.00 H new ATOM 0 HH11 ARG A 59 2.043 -0.689 -15.555 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.478 -0.066 -16.088 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.254 -1.180 -13.229 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.375 -0.342 -14.780 1.00 0.00 H new ATOM 989 N ARG A 60 2.546 2.372 -9.589 1.00 0.00 N ATOM 990 CA ARG A 60 1.765 3.489 -9.053 1.00 0.00 C ATOM 991 C ARG A 60 2.623 4.669 -8.614 1.00 0.00 C ATOM 992 O ARG A 60 2.156 5.803 -8.603 1.00 0.00 O ATOM 993 CB ARG A 60 0.905 3.009 -7.884 1.00 0.00 C ATOM 994 CG ARG A 60 -0.577 3.271 -8.085 1.00 0.00 C ATOM 995 CD ARG A 60 -1.360 1.982 -8.277 1.00 0.00 C ATOM 996 NE ARG A 60 -1.637 1.710 -9.686 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.529 2.385 -10.413 1.00 0.00 C ATOM 998 NH1 ARG A 60 -3.217 3.384 -9.872 1.00 0.00 N ATOM 999 NH2 ARG A 60 -2.729 2.062 -11.684 1.00 0.00 N ATOM 0 H ARG A 60 2.721 1.632 -8.909 1.00 0.00 H new ATOM 0 HA ARG A 60 1.133 3.847 -9.866 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.062 1.940 -7.741 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.235 3.505 -6.971 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.971 3.810 -7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.717 3.914 -8.954 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.798 1.151 -7.852 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.300 2.045 -7.729 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.117 0.959 -10.141 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.065 3.639 -8.896 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.898 3.897 -10.432 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.201 1.298 -12.105 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.411 2.578 -12.240 1.00 0.00 H new