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+ -154:sc= 0.256 (180deg=-0.295) USER MOD Single : A 21 ASN : amide:sc= -1.97 K(o=-2,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.571! USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.494! USER MOD Single : A 46 ASN : amide:sc= -2.19! C(o=-2.2!,f=-2.7!) USER MOD Single : A 48 SER OG : rot -93:sc= 0.317 USER MOD Single : A 50 CYS SG : rot 77:sc= -1.32 USER MOD Single : A 51 SER OG : rot 180:sc= -0.816 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.113 -1.707 -2.243 1.00 0.00 N ATOM 195 CA ARG A 12 -0.765 -2.292 -2.378 1.00 0.00 C ATOM 196 C ARG A 12 0.336 -1.273 -2.069 1.00 0.00 C ATOM 197 O ARG A 12 0.898 -0.655 -2.973 1.00 0.00 O ATOM 198 CB ARG A 12 -0.569 -2.848 -3.798 1.00 0.00 C ATOM 199 CG ARG A 12 -1.823 -3.467 -4.405 1.00 0.00 C ATOM 200 CD ARG A 12 -2.350 -4.622 -3.574 1.00 0.00 C ATOM 201 NE ARG A 12 -3.693 -5.018 -3.989 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.949 -5.698 -5.105 1.00 0.00 C ATOM 203 NH1 ARG A 12 -2.962 -6.058 -5.915 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.199 -6.016 -5.413 1.00 0.00 N ATOM 0 HA ARG A 12 -0.687 -3.100 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.224 -2.043 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.220 -3.600 -3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.596 -2.704 -4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.602 -3.818 -5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.675 -5.473 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.363 -4.337 -2.522 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.478 -4.760 -3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.999 -5.814 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.166 -6.579 -6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.962 -5.740 -4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.397 -6.537 -6.267 1.00 0.00 H new ATOM 218 N ILE A 13 0.619 -1.095 -0.780 1.00 0.00 N ATOM 219 CA ILE A 13 1.631 -0.141 -0.325 1.00 0.00 C ATOM 220 C ILE A 13 1.086 1.290 -0.345 1.00 0.00 C ATOM 221 O ILE A 13 0.915 1.883 -1.409 1.00 0.00 O ATOM 222 CB ILE A 13 2.914 -0.175 -1.177 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.397 -1.602 -1.441 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.009 0.627 -0.486 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.894 -2.321 -0.207 1.00 0.00 C ATOM 0 H ILE A 13 0.158 -1.603 -0.026 1.00 0.00 H new ATOM 0 HA ILE A 13 1.880 -0.443 0.692 1.00 0.00 H new ATOM 0 HB ILE A 13 2.680 0.271 -2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.580 -2.176 -1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.198 -1.573 -2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.915 0.601 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.682 1.660 -0.365 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.214 0.195 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.218 -3.326 -0.477 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.733 -1.772 0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.090 -2.384 0.526 1.00 0.00 H new ATOM 237 N VAL A 14 0.791 1.828 0.835 1.00 0.00 N ATOM 238 CA VAL A 14 0.248 3.186 0.949 1.00 0.00 C ATOM 239 C VAL A 14 1.355 4.228 1.101 1.00 0.00 C ATOM 240 O VAL A 14 1.149 5.403 0.796 1.00 0.00 O ATOM 241 CB VAL A 14 -0.765 3.321 2.122 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.531 2.260 3.160 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.700 4.682 2.794 1.00 0.00 C ATOM 0 H VAL A 14 0.917 1.349 1.727 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.285 3.375 0.017 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.754 3.201 1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.252 2.377 3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.650 1.276 2.707 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.479 2.357 3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.427 4.722 3.605 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.301 4.842 3.195 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.927 5.459 2.064 1.00 0.00 H new ATOM 253 N ASP A 15 2.527 3.810 1.567 1.00 0.00 N ATOM 254 CA ASP A 15 3.636 4.732 1.743 1.00 0.00 C ATOM 255 C ASP A 15 4.931 3.942 1.846 1.00 0.00 C ATOM 256 O ASP A 15 4.898 2.717 1.907 1.00 0.00 O ATOM 257 CB ASP A 15 3.424 5.608 2.977 1.00 0.00 C ATOM 258 CG ASP A 15 4.312 6.838 2.975 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.237 7.622 2.006 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.082 7.016 3.942 1.00 0.00 O ATOM 0 H ASP A 15 2.730 2.845 1.827 1.00 0.00 H new ATOM 0 HA ASP A 15 3.694 5.396 0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.380 5.918 3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.623 5.021 3.874 1.00 0.00 H new ATOM 265 N GLU A 16 6.070 4.617 1.810 1.00 0.00 N ATOM 266 CA GLU A 16 7.341 3.909 1.855 1.00 0.00 C ATOM 267 C GLU A 16 8.436 4.705 2.557 1.00 0.00 C ATOM 268 O GLU A 16 8.483 5.933 2.498 1.00 0.00 O ATOM 269 CB GLU A 16 7.769 3.541 0.429 1.00 0.00 C ATOM 270 CG GLU A 16 6.989 4.298 -0.631 1.00 0.00 C ATOM 271 CD GLU A 16 7.259 5.793 -0.612 1.00 0.00 C ATOM 272 OE1 GLU A 16 7.229 6.392 0.482 1.00 0.00 O ATOM 273 OE2 GLU A 16 7.500 6.364 -1.696 1.00 0.00 O ATOM 0 H GLU A 16 6.142 5.633 1.751 1.00 0.00 H new ATOM 0 HA GLU A 16 7.195 3.004 2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.832 3.748 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.633 2.470 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.243 3.901 -1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.923 4.125 -0.483 1.00 0.00 H new ATOM 280 N LYS A 17 9.322 3.965 3.202 1.00 0.00 N ATOM 281 CA LYS A 17 10.455 4.520 3.921 1.00 0.00 C ATOM 282 C LYS A 17 11.752 3.940 3.388 1.00 0.00 C ATOM 283 O LYS A 17 11.979 2.720 3.452 1.00 0.00 O ATOM 284 CB LYS A 17 10.361 4.223 5.397 1.00 0.00 C ATOM 285 CG LYS A 17 9.845 5.399 6.188 1.00 0.00 C ATOM 286 CD LYS A 17 10.717 5.686 7.392 1.00 0.00 C ATOM 287 CE LYS A 17 10.002 5.363 8.693 1.00 0.00 C ATOM 288 NZ LYS A 17 8.783 6.200 8.885 1.00 0.00 N ATOM 0 H LYS A 17 9.273 2.947 3.241 1.00 0.00 H new ATOM 0 HA LYS A 17 10.441 5.600 3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.703 3.368 5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.345 3.940 5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.806 6.280 5.548 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.825 5.198 6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.634 5.100 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.009 6.736 7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.723 4.309 8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.684 5.519 9.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.579 6.289 9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.943 7.144 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.975 5.751 8.408 1.00 0.00 H new ATOM 302 N LEU A 18 12.598 4.818 2.888 1.00 0.00 N ATOM 303 CA LEU A 18 13.888 4.424 2.351 1.00 0.00 C ATOM 304 C LEU A 18 15.018 4.913 3.239 1.00 0.00 C ATOM 305 O LEU A 18 14.806 5.699 4.163 1.00 0.00 O ATOM 306 CB LEU A 18 14.083 4.967 0.933 1.00 0.00 C ATOM 307 CG LEU A 18 12.825 5.019 0.067 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.156 5.560 -1.319 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.191 3.640 -0.033 1.00 0.00 C ATOM 0 H LEU A 18 12.414 5.820 2.842 1.00 0.00 H new ATOM 0 HA LEU A 18 13.907 3.335 2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.497 5.973 1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.826 4.351 0.426 1.00 0.00 H new ATOM 0 HG LEU A 18 12.108 5.692 0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.250 5.591 -1.924 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.566 6.566 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.889 4.911 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.296 3.695 -0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.901 2.945 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.921 3.291 0.964 1.00 0.00 H new ATOM 321 N ASP A 19 16.219 4.439 2.949 1.00 0.00 N ATOM 322 CA ASP A 19 17.397 4.816 3.713 1.00 0.00 C ATOM 323 C ASP A 19 18.199 5.891 2.973 1.00 0.00 C ATOM 324 O ASP A 19 17.699 6.515 2.037 1.00 0.00 O ATOM 325 CB ASP A 19 18.246 3.572 4.001 1.00 0.00 C ATOM 326 CG ASP A 19 18.792 2.925 2.743 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.935 3.630 1.723 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.078 1.710 2.779 1.00 0.00 O ATOM 0 H ASP A 19 16.404 3.789 2.185 1.00 0.00 H new ATOM 0 HA ASP A 19 17.087 5.244 4.666 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.076 3.848 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.643 2.845 4.545 1.00 0.00 H new ATOM 333 N ARG A 20 19.440 6.105 3.397 1.00 0.00 N ATOM 334 CA ARG A 20 20.305 7.111 2.777 1.00 0.00 C ATOM 335 C ARG A 20 20.996 6.572 1.525 1.00 0.00 C ATOM 336 O ARG A 20 21.602 7.327 0.765 1.00 0.00 O ATOM 337 CB ARG A 20 21.348 7.591 3.782 1.00 0.00 C ATOM 338 CG ARG A 20 20.763 7.891 5.150 1.00 0.00 C ATOM 339 CD ARG A 20 19.787 9.052 5.088 1.00 0.00 C ATOM 340 NE ARG A 20 18.890 9.082 6.242 1.00 0.00 N ATOM 341 CZ ARG A 20 17.676 9.630 6.225 1.00 0.00 C ATOM 342 NH1 ARG A 20 17.205 10.190 5.118 1.00 0.00 N ATOM 343 NH2 ARG A 20 16.930 9.617 7.321 1.00 0.00 N ATOM 0 H ARG A 20 19.873 5.596 4.168 1.00 0.00 H new ATOM 0 HA ARG A 20 19.676 7.948 2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.123 6.831 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.831 8.488 3.395 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.255 7.006 5.533 1.00 0.00 H new ATOM 0 HG3 ARG A 20 21.566 8.125 5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 20 20.342 9.989 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 20 19.198 8.981 4.174 1.00 0.00 H new ATOM 0 HE ARG A 20 19.213 8.658 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 20 17.774 10.203 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.274 10.607 5.114 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.286 9.188 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.000 10.036 7.310 1.00 0.00 H new ATOM 357 N ASN A 21 20.908 5.264 1.322 1.00 0.00 N ATOM 358 CA ASN A 21 21.523 4.616 0.183 1.00 0.00 C ATOM 359 C ASN A 21 20.509 4.421 -0.937 1.00 0.00 C ATOM 360 O ASN A 21 20.868 4.096 -2.070 1.00 0.00 O ATOM 361 CB ASN A 21 22.098 3.264 0.604 1.00 0.00 C ATOM 362 CG ASN A 21 22.207 3.098 2.109 1.00 0.00 C ATOM 363 OD1 ASN A 21 22.787 3.936 2.799 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.645 2.011 2.620 1.00 0.00 N ATOM 0 H ASN A 21 20.408 4.628 1.944 1.00 0.00 H new ATOM 0 HA ASN A 21 22.328 5.252 -0.185 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.469 2.469 0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 21 23.086 3.144 0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.683 1.842 3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.175 1.344 2.008 1.00 0.00 H new ATOM 371 N GLY A 22 19.240 4.611 -0.604 1.00 0.00 N ATOM 372 CA GLY A 22 18.180 4.442 -1.567 1.00 0.00 C ATOM 373 C GLY A 22 17.609 3.041 -1.524 1.00 0.00 C ATOM 374 O GLY A 22 16.948 2.592 -2.461 1.00 0.00 O ATOM 0 H GLY A 22 18.927 4.882 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.388 5.165 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.559 4.651 -2.567 1.00 0.00 H new ATOM 378 N ALA A 23 17.874 2.357 -0.418 1.00 0.00 N ATOM 379 CA ALA A 23 17.405 1.005 -0.205 1.00 0.00 C ATOM 380 C ALA A 23 16.152 1.029 0.651 1.00 0.00 C ATOM 381 O ALA A 23 16.134 1.609 1.736 1.00 0.00 O ATOM 382 CB ALA A 23 18.494 0.174 0.453 1.00 0.00 C ATOM 0 H ALA A 23 18.423 2.731 0.356 1.00 0.00 H new ATOM 0 HA ALA A 23 17.162 0.549 -1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.132 -0.842 0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.373 0.151 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.759 0.616 1.413 1.00 0.00 H new ATOM 388 N VAL A 24 15.105 0.408 0.149 1.00 0.00 N ATOM 389 CA VAL A 24 13.835 0.370 0.853 1.00 0.00 C ATOM 390 C VAL A 24 13.933 -0.449 2.133 1.00 0.00 C ATOM 391 O VAL A 24 14.142 -1.660 2.093 1.00 0.00 O ATOM 392 CB VAL A 24 12.739 -0.200 -0.051 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.386 -0.123 0.639 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.737 0.551 -1.374 1.00 0.00 C ATOM 0 H VAL A 24 15.106 -0.080 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 24 13.577 1.394 1.125 1.00 0.00 H new ATOM 0 HB VAL A 24 12.940 -1.252 -0.251 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.619 -0.532 -0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.416 -0.698 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.152 0.917 0.866 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.958 0.147 -2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.546 1.609 -1.192 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.706 0.436 -1.859 1.00 0.00 H new ATOM 404 N LYS A 25 13.793 0.226 3.269 1.00 0.00 N ATOM 405 CA LYS A 25 13.883 -0.436 4.562 1.00 0.00 C ATOM 406 C LYS A 25 12.515 -0.841 5.101 1.00 0.00 C ATOM 407 O LYS A 25 12.390 -1.869 5.766 1.00 0.00 O ATOM 408 CB LYS A 25 14.585 0.472 5.579 1.00 0.00 C ATOM 409 CG LYS A 25 16.089 0.568 5.377 1.00 0.00 C ATOM 410 CD LYS A 25 16.832 -0.444 6.236 1.00 0.00 C ATOM 411 CE LYS A 25 17.216 -1.679 5.435 1.00 0.00 C ATOM 412 NZ LYS A 25 18.440 -1.453 4.620 1.00 0.00 N ATOM 0 H LYS A 25 13.617 1.229 3.319 1.00 0.00 H new ATOM 0 HA LYS A 25 14.466 -1.345 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.155 1.472 5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.385 0.100 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.328 0.400 4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.427 1.574 5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.729 0.017 6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.206 -0.736 7.080 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.381 -2.515 6.114 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.390 -1.958 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.668 -2.318 4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.274 -0.672 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.234 -1.211 5.246 1.00 0.00 H new ATOM 426 N LEU A 26 11.493 -0.026 4.852 1.00 0.00 N ATOM 427 CA LEU A 26 10.159 -0.332 5.375 1.00 0.00 C ATOM 428 C LEU A 26 9.060 0.257 4.506 1.00 0.00 C ATOM 429 O LEU A 26 9.303 1.198 3.776 1.00 0.00 O ATOM 430 CB LEU A 26 10.045 0.257 6.783 1.00 0.00 C ATOM 431 CG LEU A 26 10.174 -0.742 7.931 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.848 -0.085 9.125 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.808 -1.286 8.318 1.00 0.00 C ATOM 0 H LEU A 26 11.556 0.832 4.305 1.00 0.00 H new ATOM 0 HA LEU A 26 10.034 -1.415 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.815 1.020 6.901 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.082 0.760 6.870 1.00 0.00 H new ATOM 0 HG LEU A 26 10.792 -1.577 7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.934 -0.807 9.937 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.842 0.259 8.838 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.252 0.765 9.457 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.918 -1.996 9.137 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.165 -0.464 8.634 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.360 -1.788 7.460 1.00 0.00 H new ATOM 445 N TYR A 27 7.846 -0.291 4.585 1.00 0.00 N ATOM 446 CA TYR A 27 6.713 0.215 3.811 1.00 0.00 C ATOM 447 C TYR A 27 5.528 0.417 4.741 1.00 0.00 C ATOM 448 O TYR A 27 5.331 -0.345 5.688 1.00 0.00 O ATOM 449 CB TYR A 27 6.265 -0.760 2.712 1.00 0.00 C ATOM 450 CG TYR A 27 7.241 -0.953 1.581 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.436 0.039 0.641 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.945 -2.134 1.446 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.307 -0.136 -0.411 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.823 -2.330 0.402 1.00 0.00 C ATOM 455 CZ TYR A 27 9.000 -1.326 -0.529 1.00 0.00 C ATOM 456 OH TYR A 27 9.873 -1.509 -1.579 1.00 0.00 O ATOM 0 H TYR A 27 7.623 -1.089 5.180 1.00 0.00 H new ATOM 0 HA TYR A 27 7.038 1.145 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.068 -1.730 3.169 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.321 -0.405 2.298 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.895 0.969 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.804 -2.920 2.174 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.448 0.650 -1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.367 -3.259 0.313 1.00 0.00 H new ATOM 0 HH TYR A 27 10.280 -2.398 -1.515 1.00 0.00 H new ATOM 466 N ARG A 28 4.735 1.428 4.457 1.00 0.00 N ATOM 467 CA ARG A 28 3.559 1.721 5.251 1.00 0.00 C ATOM 468 C ARG A 28 2.322 1.172 4.583 1.00 0.00 C ATOM 469 O ARG A 28 2.049 1.508 3.420 1.00 0.00 O ATOM 470 CB ARG A 28 3.388 3.224 5.417 1.00 0.00 C ATOM 471 CG ARG A 28 2.191 3.617 6.255 1.00 0.00 C ATOM 472 CD ARG A 28 2.105 5.124 6.383 1.00 0.00 C ATOM 473 NE ARG A 28 1.124 5.709 5.470 1.00 0.00 N ATOM 474 CZ ARG A 28 1.193 6.958 5.008 1.00 0.00 C ATOM 475 NH1 ARG A 28 2.191 7.757 5.372 1.00 0.00 N ATOM 476 NH2 ARG A 28 0.259 7.414 4.184 1.00 0.00 N ATOM 0 H ARG A 28 4.885 2.066 3.676 1.00 0.00 H new ATOM 0 HA ARG A 28 3.692 1.254 6.227 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.289 3.634 5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.294 3.680 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.279 3.232 5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.268 3.166 7.244 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.842 5.384 7.408 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.085 5.559 6.185 1.00 0.00 H new ATOM 0 HE ARG A 28 0.342 5.128 5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.911 7.416 6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.237 8.711 5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.513 6.809 3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.313 8.370 3.831 1.00 0.00 H new ATOM 490 N ILE A 29 1.586 0.330 5.324 1.00 0.00 N ATOM 491 CA ILE A 29 0.356 -0.285 4.822 1.00 0.00 C ATOM 492 C ILE A 29 -0.850 0.181 5.635 1.00 0.00 C ATOM 493 O ILE A 29 -0.834 0.132 6.866 1.00 0.00 O ATOM 494 CB ILE A 29 0.416 -1.828 4.886 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.706 -2.335 4.211 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.844 -2.435 4.261 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.495 -3.209 2.993 1.00 0.00 C ATOM 0 H ILE A 29 1.826 0.061 6.278 1.00 0.00 H new ATOM 0 HA ILE A 29 0.255 0.025 3.782 1.00 0.00 H new ATOM 0 HB ILE A 29 0.445 -2.149 5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.308 -1.474 3.921 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.285 -2.896 4.945 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.788 -3.522 4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.723 -2.090 4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.919 -2.125 3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.462 -3.514 2.592 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.924 -4.094 3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.947 -2.650 2.234 1.00 0.00 H new ATOM 509 N ARG A 30 -1.902 0.593 4.940 1.00 0.00 N ATOM 510 CA ARG A 30 -3.126 1.046 5.586 1.00 0.00 C ATOM 511 C ARG A 30 -4.306 0.228 5.093 1.00 0.00 C ATOM 512 O ARG A 30 -4.247 -0.366 4.016 1.00 0.00 O ATOM 513 CB ARG A 30 -3.375 2.530 5.305 1.00 0.00 C ATOM 514 CG ARG A 30 -2.735 3.460 6.324 1.00 0.00 C ATOM 515 CD ARG A 30 -2.598 4.873 5.779 1.00 0.00 C ATOM 516 NE ARG A 30 -2.957 5.886 6.769 1.00 0.00 N ATOM 517 CZ ARG A 30 -2.104 6.392 7.658 1.00 0.00 C ATOM 518 NH1 ARG A 30 -0.850 5.958 7.710 1.00 0.00 N ATOM 519 NH2 ARG A 30 -2.507 7.331 8.502 1.00 0.00 N ATOM 0 H ARG A 30 -1.931 0.623 3.921 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.014 0.911 6.662 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.992 2.772 4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.450 2.712 5.285 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.337 3.476 7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.752 3.078 6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.571 5.036 5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.234 4.985 4.901 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.919 6.226 6.780 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.534 5.232 7.066 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.202 6.350 8.394 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.470 7.666 8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.854 7.719 9.183 1.00 0.00 H new ATOM 668 N ASP A 39 -3.319 0.768 11.052 1.00 0.00 N ATOM 669 CA ASP A 39 -2.271 1.040 10.072 1.00 0.00 C ATOM 670 C ASP A 39 -0.913 0.871 10.740 1.00 0.00 C ATOM 671 O ASP A 39 -0.729 1.301 11.879 1.00 0.00 O ATOM 672 CB ASP A 39 -2.418 2.461 9.512 1.00 0.00 C ATOM 673 CG ASP A 39 -2.225 3.530 10.573 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.118 3.604 11.146 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.182 4.291 10.829 1.00 0.00 O ATOM 0 HA ASP A 39 -2.358 0.339 9.242 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.690 2.610 8.715 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.406 2.571 9.066 1.00 0.00 H new ATOM 680 N THR A 40 0.045 0.254 10.052 1.00 0.00 N ATOM 681 CA THR A 40 1.362 0.052 10.632 1.00 0.00 C ATOM 682 C THR A 40 2.435 -0.037 9.549 1.00 0.00 C ATOM 683 O THR A 40 2.160 0.136 8.354 1.00 0.00 O ATOM 684 CB THR A 40 1.375 -1.217 11.486 1.00 0.00 C ATOM 685 OG1 THR A 40 2.698 -1.637 11.765 1.00 0.00 O ATOM 686 CG2 THR A 40 0.655 -2.373 10.834 1.00 0.00 C ATOM 0 H THR A 40 -0.067 -0.109 9.105 1.00 0.00 H new ATOM 0 HA THR A 40 1.586 0.912 11.263 1.00 0.00 H new ATOM 0 HB THR A 40 0.855 -0.947 12.405 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.675 -2.449 12.313 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.699 -3.244 11.488 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.386 -2.102 10.660 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.132 -2.609 9.883 1.00 0.00 H new ATOM 694 N TRP A 41 3.659 -0.313 9.982 1.00 0.00 N ATOM 695 CA TRP A 41 4.785 -0.434 9.087 1.00 0.00 C ATOM 696 C TRP A 41 5.239 -1.888 9.001 1.00 0.00 C ATOM 697 O TRP A 41 5.125 -2.654 9.959 1.00 0.00 O ATOM 698 CB TRP A 41 5.924 0.472 9.557 1.00 0.00 C ATOM 699 CG TRP A 41 5.607 1.929 9.395 1.00 0.00 C ATOM 700 CD1 TRP A 41 4.874 2.714 10.244 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.998 2.771 8.307 1.00 0.00 C ATOM 702 NE1 TRP A 41 4.792 3.995 9.745 1.00 0.00 N ATOM 703 CE2 TRP A 41 5.473 4.052 8.559 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.743 2.566 7.142 1.00 0.00 C ATOM 705 CZ2 TRP A 41 5.671 5.123 7.690 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.936 3.629 6.280 1.00 0.00 C ATOM 707 CH2 TRP A 41 6.402 4.894 6.558 1.00 0.00 C ATOM 0 H TRP A 41 3.891 -0.458 10.965 1.00 0.00 H new ATOM 0 HA TRP A 41 4.484 -0.117 8.088 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.139 0.265 10.605 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.827 0.236 8.994 1.00 0.00 H new ATOM 0 HD1 TRP A 41 4.427 2.379 11.168 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.304 4.774 10.187 1.00 0.00 H new ATOM 0 HE3 TRP A 41 7.160 1.595 6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.261 6.099 7.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.509 3.482 5.376 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.571 5.704 5.864 1.00 0.00 H new ATOM 718 N GLU A 42 5.737 -2.250 7.838 1.00 0.00 N ATOM 719 CA GLU A 42 6.194 -3.590 7.565 1.00 0.00 C ATOM 720 C GLU A 42 7.371 -3.546 6.604 1.00 0.00 C ATOM 721 O GLU A 42 7.292 -2.889 5.578 1.00 0.00 O ATOM 722 CB GLU A 42 5.066 -4.392 6.923 1.00 0.00 C ATOM 723 CG GLU A 42 3.694 -3.736 7.007 1.00 0.00 C ATOM 724 CD GLU A 42 3.017 -3.942 8.347 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.758 -5.110 8.705 1.00 0.00 O ATOM 726 OE2 GLU A 42 2.736 -2.936 9.034 1.00 0.00 O ATOM 0 H GLU A 42 5.836 -1.612 7.048 1.00 0.00 H new ATOM 0 HA GLU A 42 6.499 -4.059 8.501 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.310 -4.561 5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.016 -5.371 7.401 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.797 -2.667 6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.057 -4.138 6.219 1.00 0.00 H new ATOM 733 N PRO A 43 8.468 -4.264 6.881 1.00 0.00 N ATOM 734 CA PRO A 43 9.605 -4.271 5.973 1.00 0.00 C ATOM 735 C PRO A 43 9.165 -4.592 4.545 1.00 0.00 C ATOM 736 O PRO A 43 8.021 -4.981 4.315 1.00 0.00 O ATOM 737 CB PRO A 43 10.538 -5.355 6.509 1.00 0.00 C ATOM 738 CG PRO A 43 9.940 -5.874 7.779 1.00 0.00 C ATOM 739 CD PRO A 43 8.661 -5.128 8.049 1.00 0.00 C ATOM 0 HA PRO A 43 10.093 -3.297 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.650 -6.159 5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.533 -4.949 6.691 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.744 -6.943 7.695 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.637 -5.742 8.607 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.823 -5.814 8.174 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.733 -4.542 8.965 1.00 0.00 H new ATOM 747 N PRO A 44 10.084 -4.511 3.576 1.00 0.00 N ATOM 748 CA PRO A 44 9.797 -4.820 2.173 1.00 0.00 C ATOM 749 C PRO A 44 9.927 -6.297 1.893 1.00 0.00 C ATOM 750 O PRO A 44 9.202 -6.873 1.081 1.00 0.00 O ATOM 751 CB PRO A 44 10.891 -4.036 1.481 1.00 0.00 C ATOM 752 CG PRO A 44 12.049 -4.217 2.345 1.00 0.00 C ATOM 753 CD PRO A 44 11.511 -4.181 3.761 1.00 0.00 C ATOM 0 HA PRO A 44 8.785 -4.568 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.079 -4.414 0.476 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.627 -2.983 1.382 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.547 -5.164 2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.784 -3.429 2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 44 12.014 -4.904 4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.644 -3.201 4.220 1.00 0.00 H new ATOM 761 N GLU A 45 10.870 -6.889 2.587 1.00 0.00 N ATOM 762 CA GLU A 45 11.138 -8.317 2.476 1.00 0.00 C ATOM 763 C GLU A 45 9.908 -9.108 2.917 1.00 0.00 C ATOM 764 O GLU A 45 9.648 -10.203 2.418 1.00 0.00 O ATOM 765 CB GLU A 45 12.351 -8.706 3.325 1.00 0.00 C ATOM 766 CG GLU A 45 13.660 -8.703 2.550 1.00 0.00 C ATOM 767 CD GLU A 45 14.735 -9.543 3.212 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.384 -10.432 4.016 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.928 -9.313 2.926 1.00 0.00 O ATOM 0 H GLU A 45 11.477 -6.401 3.246 1.00 0.00 H new ATOM 0 HA GLU A 45 11.361 -8.552 1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.433 -8.016 4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.188 -9.699 3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.481 -9.078 1.542 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.016 -7.678 2.450 1.00 0.00 H new ATOM 776 N ASN A 46 9.138 -8.528 3.840 1.00 0.00 N ATOM 777 CA ASN A 46 7.922 -9.156 4.323 1.00 0.00 C ATOM 778 C ASN A 46 6.943 -9.296 3.169 1.00 0.00 C ATOM 779 O ASN A 46 6.324 -10.344 2.977 1.00 0.00 O ATOM 780 CB ASN A 46 7.299 -8.305 5.425 1.00 0.00 C ATOM 781 CG ASN A 46 7.795 -8.665 6.810 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.633 -9.551 6.975 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.269 -7.972 7.814 1.00 0.00 N ATOM 0 H ASN A 46 9.342 -7.623 4.264 1.00 0.00 H new ATOM 0 HA ASN A 46 8.157 -10.140 4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.516 -7.255 5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.215 -8.418 5.394 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.557 -8.165 8.773 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.577 -7.247 7.626 1.00 0.00 H new ATOM 790 N LEU A 47 6.804 -8.210 2.412 1.00 0.00 N ATOM 791 CA LEU A 47 5.901 -8.183 1.268 1.00 0.00 C ATOM 792 C LEU A 47 6.162 -9.348 0.318 1.00 0.00 C ATOM 793 O LEU A 47 5.328 -9.634 -0.540 1.00 0.00 O ATOM 794 CB LEU A 47 6.006 -6.869 0.490 1.00 0.00 C ATOM 795 CG LEU A 47 6.442 -5.644 1.288 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.400 -4.412 0.407 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.565 -5.447 2.510 1.00 0.00 C ATOM 0 H LEU A 47 7.307 -7.337 2.572 1.00 0.00 H new ATOM 0 HA LEU A 47 4.893 -8.273 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.710 -7.012 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.035 -6.658 0.042 1.00 0.00 H new ATOM 0 HG LEU A 47 7.464 -5.805 1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.713 -3.541 0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.073 -4.547 -0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.384 -4.260 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.899 -4.567 3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.530 -5.308 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.635 -6.324 3.153 1.00 0.00 H new ATOM 809 N SER A 48 7.289 -10.057 0.495 1.00 0.00 N ATOM 810 CA SER A 48 7.586 -11.218 -0.345 1.00 0.00 C ATOM 811 C SER A 48 6.286 -11.979 -0.562 1.00 0.00 C ATOM 812 O SER A 48 5.366 -11.851 0.249 1.00 0.00 O ATOM 813 CB SER A 48 8.640 -12.109 0.320 1.00 0.00 C ATOM 814 OG SER A 48 8.198 -12.569 1.586 1.00 0.00 O ATOM 0 H SER A 48 7.995 -9.848 1.201 1.00 0.00 H new ATOM 0 HA SER A 48 7.995 -10.899 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.858 -12.961 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.570 -11.552 0.437 1.00 0.00 H new ATOM 0 HG SER A 48 8.518 -11.961 2.285 1.00 0.00 H new ATOM 820 N GLY A 49 6.159 -12.758 -1.626 1.00 0.00 N ATOM 821 CA GLY A 49 4.912 -13.452 -1.835 1.00 0.00 C ATOM 822 C GLY A 49 3.843 -12.552 -2.442 1.00 0.00 C ATOM 823 O GLY A 49 2.949 -13.037 -3.136 1.00 0.00 O ATOM 0 H GLY A 49 6.879 -12.918 -2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.080 -14.306 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.554 -13.846 -0.884 1.00 0.00 H new ATOM 827 N CYS A 50 3.910 -11.242 -2.161 1.00 0.00 N ATOM 828 CA CYS A 50 2.922 -10.308 -2.673 1.00 0.00 C ATOM 829 C CYS A 50 2.752 -10.436 -4.175 1.00 0.00 C ATOM 830 O CYS A 50 1.713 -10.894 -4.650 1.00 0.00 O ATOM 831 CB CYS A 50 3.330 -8.878 -2.324 1.00 0.00 C ATOM 832 SG CYS A 50 2.771 -8.324 -0.695 1.00 0.00 S ATOM 0 H CYS A 50 4.637 -10.817 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 50 1.967 -10.547 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.416 -8.801 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.931 -8.203 -3.081 1.00 0.00 H new ATOM 0 HG CYS A 50 3.531 -8.842 0.224 1.00 0.00 H new ATOM 838 N SER A 51 3.753 -10.010 -4.930 1.00 0.00 N ATOM 839 CA SER A 51 3.731 -10.046 -6.387 1.00 0.00 C ATOM 840 C SER A 51 2.803 -8.983 -6.966 1.00 0.00 C ATOM 841 O SER A 51 3.263 -8.048 -7.633 1.00 0.00 O ATOM 842 CB SER A 51 3.326 -11.433 -6.894 1.00 0.00 C ATOM 843 OG SER A 51 3.528 -12.422 -5.900 1.00 0.00 O ATOM 0 H SER A 51 4.615 -9.624 -4.545 1.00 0.00 H new ATOM 0 HA SER A 51 4.743 -9.829 -6.728 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.278 -11.422 -7.192 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.907 -11.682 -7.782 1.00 0.00 H new ATOM 0 HG SER A 51 3.260 -13.297 -6.250 1.00 0.00 H new ATOM 849 N ALA A 52 1.510 -9.096 -6.702 1.00 0.00 N ATOM 850 CA ALA A 52 0.561 -8.117 -7.209 1.00 0.00 C ATOM 851 C ALA A 52 0.717 -6.802 -6.474 1.00 0.00 C ATOM 852 O ALA A 52 0.802 -5.736 -7.086 1.00 0.00 O ATOM 853 CB ALA A 52 -0.864 -8.634 -7.078 1.00 0.00 C ATOM 0 H ALA A 52 1.098 -9.846 -6.147 1.00 0.00 H new ATOM 0 HA ALA A 52 0.769 -7.951 -8.266 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.559 -7.887 -7.463 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.970 -9.557 -7.649 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.085 -8.829 -6.029 1.00 0.00 H new ATOM 859 N VAL A 53 0.743 -6.888 -5.155 1.00 0.00 N ATOM 860 CA VAL A 53 0.876 -5.714 -4.313 1.00 0.00 C ATOM 861 C VAL A 53 2.117 -4.902 -4.677 1.00 0.00 C ATOM 862 O VAL A 53 2.035 -3.689 -4.945 1.00 0.00 O ATOM 863 CB VAL A 53 0.951 -6.123 -2.823 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.097 -4.914 -1.911 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.265 -6.952 -2.433 1.00 0.00 C ATOM 0 H VAL A 53 0.673 -7.767 -4.642 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.005 -5.094 -4.478 1.00 0.00 H new ATOM 0 HB VAL A 53 1.844 -6.735 -2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.146 -5.245 -0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.010 -4.376 -2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.239 -4.254 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.194 -7.230 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.171 -6.367 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.302 -7.853 -3.045 1.00 0.00 H new ATOM 875 N LEU A 54 3.267 -5.565 -4.715 1.00 0.00 N ATOM 876 CA LEU A 54 4.496 -4.884 -5.067 1.00 0.00 C ATOM 877 C LEU A 54 4.373 -4.300 -6.451 1.00 0.00 C ATOM 878 O LEU A 54 4.803 -3.186 -6.696 1.00 0.00 O ATOM 879 CB LEU A 54 5.697 -5.837 -5.035 1.00 0.00 C ATOM 880 CG LEU A 54 5.841 -6.698 -3.782 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.096 -7.553 -3.873 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.879 -5.823 -2.530 1.00 0.00 C ATOM 0 H LEU A 54 3.369 -6.559 -4.509 1.00 0.00 H new ATOM 0 HA LEU A 54 4.661 -4.095 -4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.633 -6.498 -5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.606 -5.247 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 54 4.975 -7.356 -3.712 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.187 -8.162 -2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.031 -8.202 -4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.970 -6.908 -3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.982 -6.455 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.727 -5.141 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.955 -5.249 -2.459 1.00 0.00 H new ATOM 894 N ALA A 55 3.801 -5.074 -7.360 1.00 0.00 N ATOM 895 CA ALA A 55 3.648 -4.632 -8.732 1.00 0.00 C ATOM 896 C ALA A 55 2.849 -3.336 -8.863 1.00 0.00 C ATOM 897 O ALA A 55 3.215 -2.473 -9.681 1.00 0.00 O ATOM 898 CB ALA A 55 3.007 -5.730 -9.567 1.00 0.00 C ATOM 0 H ALA A 55 3.437 -6.008 -7.171 1.00 0.00 H new ATOM 0 HA ALA A 55 4.650 -4.419 -9.105 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.897 -5.387 -10.596 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.638 -6.618 -9.546 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.026 -5.972 -9.158 1.00 0.00 H new ATOM 904 N GLU A 56 1.761 -3.157 -8.089 1.00 0.00 N ATOM 905 CA GLU A 56 1.007 -1.935 -8.248 1.00 0.00 C ATOM 906 C GLU A 56 1.844 -0.806 -7.702 1.00 0.00 C ATOM 907 O GLU A 56 1.892 0.276 -8.274 1.00 0.00 O ATOM 908 CB GLU A 56 -0.349 -1.973 -7.534 1.00 0.00 C ATOM 909 CG GLU A 56 -0.414 -1.073 -6.316 1.00 0.00 C ATOM 910 CD GLU A 56 -1.827 -0.888 -5.795 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.759 -1.487 -6.373 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.003 -0.142 -4.808 1.00 0.00 O ATOM 0 H GLU A 56 1.412 -3.812 -7.389 1.00 0.00 H new ATOM 0 HA GLU A 56 0.790 -1.797 -9.307 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.129 -1.679 -8.236 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.563 -2.998 -7.231 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.207 -1.494 -5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.006 -0.099 -6.567 1.00 0.00 H new ATOM 919 N TRP A 57 2.504 -1.059 -6.571 1.00 0.00 N ATOM 920 CA TRP A 57 3.318 -0.023 -5.963 1.00 0.00 C ATOM 921 C TRP A 57 4.403 0.453 -6.924 1.00 0.00 C ATOM 922 O TRP A 57 4.423 1.627 -7.291 1.00 0.00 O ATOM 923 CB TRP A 57 3.924 -0.501 -4.649 1.00 0.00 C ATOM 924 CG TRP A 57 4.427 0.634 -3.822 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.666 0.760 -3.286 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.707 1.822 -3.467 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.767 1.947 -2.616 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.575 2.621 -2.715 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.409 2.284 -3.715 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.192 3.862 -2.209 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.033 3.512 -3.211 1.00 0.00 C ATOM 932 CH2 TRP A 57 2.924 4.290 -2.467 1.00 0.00 C ATOM 0 H TRP A 57 2.489 -1.949 -6.073 1.00 0.00 H new ATOM 0 HA TRP A 57 2.669 0.824 -5.742 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.175 -1.057 -4.085 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.743 -1.190 -4.856 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.457 0.030 -3.375 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.595 2.279 -2.122 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.715 1.690 -4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 4.877 4.465 -1.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.034 3.878 -3.394 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.602 5.249 -2.089 1.00 0.00 H new ATOM 943 N LYS A 58 5.293 -0.443 -7.358 1.00 0.00 N ATOM 944 CA LYS A 58 6.348 -0.054 -8.296 1.00 0.00 C ATOM 945 C LYS A 58 5.765 0.757 -9.441 1.00 0.00 C ATOM 946 O LYS A 58 6.200 1.878 -9.703 1.00 0.00 O ATOM 947 CB LYS A 58 7.124 -1.259 -8.849 1.00 0.00 C ATOM 948 CG LYS A 58 6.462 -2.586 -8.609 1.00 0.00 C ATOM 949 CD LYS A 58 6.864 -3.612 -9.658 1.00 0.00 C ATOM 950 CE LYS A 58 6.167 -3.359 -10.985 1.00 0.00 C ATOM 951 NZ LYS A 58 6.325 -4.506 -11.922 1.00 0.00 N ATOM 0 H LYS A 58 5.305 -1.425 -7.081 1.00 0.00 H new ATOM 0 HA LYS A 58 7.057 0.557 -7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.263 -1.125 -9.922 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.116 -1.275 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.731 -2.953 -7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.379 -2.460 -8.619 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.944 -3.582 -9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.618 -4.612 -9.302 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.107 -3.177 -10.809 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.574 -2.457 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.836 -4.295 -12.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.336 -4.664 -12.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.914 -5.361 -11.496 1.00 0.00 H new ATOM 965 N ARG A 59 4.772 0.190 -10.122 1.00 0.00 N ATOM 966 CA ARG A 59 4.143 0.890 -11.233 1.00 0.00 C ATOM 967 C ARG A 59 3.657 2.277 -10.802 1.00 0.00 C ATOM 968 O ARG A 59 3.581 3.198 -11.613 1.00 0.00 O ATOM 969 CB ARG A 59 2.982 0.066 -11.783 1.00 0.00 C ATOM 970 CG ARG A 59 3.437 -1.206 -12.476 1.00 0.00 C ATOM 971 CD ARG A 59 2.858 -1.323 -13.877 1.00 0.00 C ATOM 972 NE ARG A 59 3.453 -2.429 -14.625 1.00 0.00 N ATOM 973 CZ ARG A 59 4.707 -2.434 -15.070 1.00 0.00 C ATOM 974 NH1 ARG A 59 5.499 -1.390 -14.859 1.00 0.00 N ATOM 975 NH2 ARG A 59 5.172 -3.486 -15.732 1.00 0.00 N ATOM 0 H ARG A 59 4.392 -0.736 -9.927 1.00 0.00 H new ATOM 0 HA ARG A 59 4.886 1.022 -12.020 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.307 -0.192 -10.967 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.413 0.674 -12.487 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.526 -1.221 -12.530 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.135 -2.070 -11.884 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.780 -1.468 -13.813 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.023 -0.390 -14.416 1.00 0.00 H new ATOM 0 HE ARG A 59 2.872 -3.245 -14.817 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.147 -0.577 -14.353 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.459 -1.401 -15.203 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.568 -4.291 -15.900 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.133 -3.490 -16.073 1.00 0.00 H new ATOM 989 N ARG A 60 3.319 2.408 -9.519 1.00 0.00 N ATOM 990 CA ARG A 60 2.819 3.669 -8.969 1.00 0.00 C ATOM 991 C ARG A 60 3.944 4.613 -8.556 1.00 0.00 C ATOM 992 O ARG A 60 3.957 5.780 -8.949 1.00 0.00 O ATOM 993 CB ARG A 60 1.905 3.392 -7.771 1.00 0.00 C ATOM 994 CG ARG A 60 0.443 3.713 -8.039 1.00 0.00 C ATOM 995 CD ARG A 60 -0.470 2.573 -7.617 1.00 0.00 C ATOM 996 NE ARG A 60 -0.586 2.470 -6.165 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.219 3.363 -5.405 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.786 4.428 -5.955 1.00 0.00 N ATOM 999 NH2 ARG A 60 -1.282 3.187 -4.092 1.00 0.00 N ATOM 0 H ARG A 60 3.383 1.652 -8.837 1.00 0.00 H new ATOM 0 HA ARG A 60 2.255 4.164 -9.760 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.993 2.342 -7.491 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.248 3.979 -6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.165 4.620 -7.502 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.304 3.917 -9.101 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.459 2.723 -8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.086 1.635 -8.017 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.157 1.667 -5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.739 4.567 -6.964 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.269 5.108 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.846 2.369 -3.666 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.766 3.869 -3.509 1.00 0.00 H new