USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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+ 179:sc= -12! (180deg=-12.2!) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.8 F(o=-2.9!,f=-1.8) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0731 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.696 USER MOD Single : A 46 ASN : amide:sc= -2.93! C(o=-2.9!,f=-2.9!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.339 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.685 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.147 -1.692 -2.160 1.00 0.00 N ATOM 195 CA ARG A 12 0.232 -2.059 -2.498 1.00 0.00 C ATOM 196 C ARG A 12 1.274 -1.206 -1.800 1.00 0.00 C ATOM 197 O ARG A 12 2.411 -1.142 -2.252 1.00 0.00 O ATOM 198 CB ARG A 12 0.450 -1.884 -3.998 1.00 0.00 C ATOM 199 CG ARG A 12 0.292 -0.430 -4.513 1.00 0.00 C ATOM 200 CD ARG A 12 -0.369 0.552 -3.546 1.00 0.00 C ATOM 201 NE ARG A 12 -1.698 0.945 -4.000 1.00 0.00 N ATOM 202 CZ ARG A 12 -2.345 2.013 -3.549 1.00 0.00 C ATOM 203 NH1 ARG A 12 -1.815 2.761 -2.589 1.00 0.00 N ATOM 204 NH2 ARG A 12 -3.529 2.333 -4.054 1.00 0.00 N ATOM 0 HA ARG A 12 0.355 -3.092 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.450 -2.237 -4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.256 -2.522 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.279 -0.047 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.292 -0.452 -5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.442 0.097 -2.558 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.257 1.438 -3.443 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.156 0.367 -4.704 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.907 2.516 -2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.316 3.581 -2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.942 1.759 -4.789 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.026 3.153 -3.708 1.00 0.00 H new ATOM 218 N ILE A 13 0.888 -0.543 -0.735 1.00 0.00 N ATOM 219 CA ILE A 13 1.787 0.348 -0.003 1.00 0.00 C ATOM 220 C ILE A 13 1.196 1.747 -0.074 1.00 0.00 C ATOM 221 O ILE A 13 0.936 2.262 -1.162 1.00 0.00 O ATOM 222 CB ILE A 13 3.231 0.419 -0.599 1.00 0.00 C ATOM 223 CG1 ILE A 13 4.151 -0.730 -0.169 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.898 1.735 -0.213 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.460 -1.967 0.312 1.00 0.00 C ATOM 0 H ILE A 13 -0.053 -0.599 -0.345 1.00 0.00 H new ATOM 0 HA ILE A 13 1.875 -0.041 1.011 1.00 0.00 H new ATOM 0 HB ILE A 13 3.097 0.339 -1.678 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.788 -0.996 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.806 -0.370 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.903 1.771 -0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.312 2.568 -0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.957 1.808 0.873 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.203 -2.714 0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.845 -1.726 1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.827 -2.363 -0.483 1.00 0.00 H new ATOM 237 N VAL A 14 0.999 2.366 1.066 1.00 0.00 N ATOM 238 CA VAL A 14 0.459 3.713 1.099 1.00 0.00 C ATOM 239 C VAL A 14 1.601 4.718 1.251 1.00 0.00 C ATOM 240 O VAL A 14 1.433 5.912 1.003 1.00 0.00 O ATOM 241 CB VAL A 14 -0.592 3.872 2.224 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.298 2.911 3.355 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.666 5.296 2.748 1.00 0.00 C ATOM 0 H VAL A 14 1.202 1.964 1.981 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.056 3.909 0.159 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.565 3.637 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.045 3.033 4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.329 1.888 2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.692 3.119 3.761 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.418 5.355 3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.305 5.587 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.938 5.969 1.935 1.00 0.00 H new ATOM 253 N ASP A 15 2.767 4.216 1.659 1.00 0.00 N ATOM 254 CA ASP A 15 3.943 5.057 1.842 1.00 0.00 C ATOM 255 C ASP A 15 5.171 4.171 1.993 1.00 0.00 C ATOM 256 O ASP A 15 5.041 2.958 2.059 1.00 0.00 O ATOM 257 CB ASP A 15 3.780 5.973 3.055 1.00 0.00 C ATOM 258 CG ASP A 15 4.646 7.215 2.967 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.344 8.093 2.132 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.625 7.311 3.736 1.00 0.00 O ATOM 0 H ASP A 15 2.919 3.229 1.868 1.00 0.00 H new ATOM 0 HA ASP A 15 4.065 5.696 0.967 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.735 6.269 3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.034 5.421 3.960 1.00 0.00 H new ATOM 265 N GLU A 16 6.363 4.749 1.990 1.00 0.00 N ATOM 266 CA GLU A 16 7.568 3.933 2.092 1.00 0.00 C ATOM 267 C GLU A 16 8.738 4.703 2.713 1.00 0.00 C ATOM 268 O GLU A 16 8.865 5.916 2.538 1.00 0.00 O ATOM 269 CB GLU A 16 7.925 3.372 0.703 1.00 0.00 C ATOM 270 CG GLU A 16 7.266 4.124 -0.441 1.00 0.00 C ATOM 271 CD GLU A 16 7.558 5.613 -0.415 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.746 5.987 -0.499 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.596 6.403 -0.313 1.00 0.00 O ATOM 0 H GLU A 16 6.523 5.754 1.920 1.00 0.00 H new ATOM 0 HA GLU A 16 7.366 3.102 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.007 3.405 0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.630 2.324 0.656 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.610 3.708 -1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.188 3.970 -0.397 1.00 0.00 H new ATOM 280 N LYS A 17 9.605 3.970 3.415 1.00 0.00 N ATOM 281 CA LYS A 17 10.790 4.543 4.053 1.00 0.00 C ATOM 282 C LYS A 17 12.072 3.891 3.540 1.00 0.00 C ATOM 283 O LYS A 17 12.263 2.669 3.683 1.00 0.00 O ATOM 284 CB LYS A 17 10.763 4.338 5.562 1.00 0.00 C ATOM 285 CG LYS A 17 10.231 5.523 6.353 1.00 0.00 C ATOM 286 CD LYS A 17 8.933 5.202 7.088 1.00 0.00 C ATOM 287 CE LYS A 17 8.832 3.741 7.509 1.00 0.00 C ATOM 288 NZ LYS A 17 8.350 2.871 6.398 1.00 0.00 N ATOM 0 H LYS A 17 9.505 2.965 3.556 1.00 0.00 H new ATOM 0 HA LYS A 17 10.777 5.605 3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.151 3.464 5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.774 4.115 5.903 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.984 5.841 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.064 6.361 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.857 5.835 7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.088 5.448 6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.809 3.392 7.845 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.153 3.654 8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.312 1.883 6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.400 3.176 6.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.002 2.946 5.591 1.00 0.00 H new ATOM 302 N LEU A 18 12.958 4.723 3.003 1.00 0.00 N ATOM 303 CA LEU A 18 14.253 4.272 2.510 1.00 0.00 C ATOM 304 C LEU A 18 15.369 4.806 3.405 1.00 0.00 C ATOM 305 O LEU A 18 15.158 5.736 4.185 1.00 0.00 O ATOM 306 CB LEU A 18 14.489 4.738 1.072 1.00 0.00 C ATOM 307 CG LEU A 18 13.253 4.760 0.170 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.614 5.312 -1.202 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.654 3.366 0.044 1.00 0.00 C ATOM 0 H LEU A 18 12.799 5.725 2.898 1.00 0.00 H new ATOM 0 HA LEU A 18 14.257 3.182 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.914 5.742 1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.237 4.088 0.617 1.00 0.00 H new ATOM 0 HG LEU A 18 12.505 5.411 0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.727 5.323 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.997 6.327 -1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.377 4.682 -1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.776 3.404 -0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.393 2.690 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.364 3.004 1.030 1.00 0.00 H new ATOM 321 N ASP A 19 16.548 4.206 3.298 1.00 0.00 N ATOM 322 CA ASP A 19 17.693 4.618 4.114 1.00 0.00 C ATOM 323 C ASP A 19 18.678 5.471 3.309 1.00 0.00 C ATOM 324 O ASP A 19 18.400 5.854 2.173 1.00 0.00 O ATOM 325 CB ASP A 19 18.404 3.386 4.687 1.00 0.00 C ATOM 326 CG ASP A 19 18.580 2.284 3.663 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.756 2.604 2.470 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.542 1.099 4.055 1.00 0.00 O ATOM 0 H ASP A 19 16.740 3.435 2.658 1.00 0.00 H new ATOM 0 HA ASP A 19 17.317 5.229 4.935 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.381 3.681 5.069 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.833 3.003 5.533 1.00 0.00 H new ATOM 333 N ARG A 20 19.838 5.751 3.907 1.00 0.00 N ATOM 334 CA ARG A 20 20.877 6.551 3.250 1.00 0.00 C ATOM 335 C ARG A 20 21.484 5.798 2.068 1.00 0.00 C ATOM 336 O ARG A 20 22.211 6.373 1.259 1.00 0.00 O ATOM 337 CB ARG A 20 21.989 6.914 4.241 1.00 0.00 C ATOM 338 CG ARG A 20 21.504 7.114 5.668 1.00 0.00 C ATOM 339 CD ARG A 20 22.011 8.426 6.249 1.00 0.00 C ATOM 340 NE ARG A 20 21.716 9.558 5.374 1.00 0.00 N ATOM 341 CZ ARG A 20 22.551 10.573 5.157 1.00 0.00 C ATOM 342 NH1 ARG A 20 23.729 10.622 5.768 1.00 0.00 N ATOM 343 NH2 ARG A 20 22.202 11.550 4.331 1.00 0.00 N ATOM 0 H ARG A 20 20.083 5.436 4.846 1.00 0.00 H new ATOM 0 HA ARG A 20 20.405 7.463 2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.742 6.126 4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.479 7.827 3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.414 7.103 5.688 1.00 0.00 H new ATOM 0 HG3 ARG A 20 21.843 6.285 6.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.554 8.592 7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.087 8.361 6.408 1.00 0.00 H new ATOM 0 HE ARG A 20 20.813 9.572 4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.002 9.878 6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.361 11.404 5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.296 11.523 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.840 12.328 4.163 1.00 0.00 H new ATOM 357 N ASN A 21 21.178 4.513 1.983 1.00 0.00 N ATOM 358 CA ASN A 21 21.676 3.670 0.920 1.00 0.00 C ATOM 359 C ASN A 21 20.708 3.679 -0.251 1.00 0.00 C ATOM 360 O ASN A 21 21.010 3.174 -1.333 1.00 0.00 O ATOM 361 CB ASN A 21 21.872 2.239 1.426 1.00 0.00 C ATOM 362 CG ASN A 21 21.924 2.131 2.938 1.00 0.00 C ATOM 363 OD1 ASN A 21 21.164 1.192 3.485 1.00 0.00 O flip ATOM 364 ND2 ASN A 21 22.643 2.877 3.603 1.00 0.00 N flip ATOM 0 H ASN A 21 20.577 4.030 2.651 1.00 0.00 H new ATOM 0 HA ASN A 21 22.638 4.060 0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.059 1.616 1.053 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.796 1.839 1.010 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.211 3.585 3.138 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.671 2.787 4.619 1.00 0.00 H new ATOM 371 N GLY A 22 19.532 4.244 -0.014 1.00 0.00 N ATOM 372 CA GLY A 22 18.517 4.300 -1.032 1.00 0.00 C ATOM 373 C GLY A 22 17.728 3.011 -1.085 1.00 0.00 C ATOM 374 O GLY A 22 16.880 2.815 -1.955 1.00 0.00 O ATOM 0 H GLY A 22 19.267 4.667 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.844 5.134 -0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.979 4.487 -2.001 1.00 0.00 H new ATOM 378 N ALA A 23 18.021 2.140 -0.130 1.00 0.00 N ATOM 379 CA ALA A 23 17.372 0.862 -0.012 1.00 0.00 C ATOM 380 C ALA A 23 16.109 1.006 0.810 1.00 0.00 C ATOM 381 O ALA A 23 15.965 1.945 1.591 1.00 0.00 O ATOM 382 CB ALA A 23 18.327 -0.131 0.626 1.00 0.00 C ATOM 0 H ALA A 23 18.725 2.312 0.588 1.00 0.00 H new ATOM 0 HA ALA A 23 17.096 0.492 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.837 -1.100 0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.217 -0.231 0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.614 0.224 1.616 1.00 0.00 H new ATOM 388 N VAL A 24 15.191 0.088 0.618 1.00 0.00 N ATOM 389 CA VAL A 24 13.922 0.126 1.323 1.00 0.00 C ATOM 390 C VAL A 24 14.014 -0.619 2.647 1.00 0.00 C ATOM 391 O VAL A 24 14.182 -1.838 2.676 1.00 0.00 O ATOM 392 CB VAL A 24 12.816 -0.462 0.442 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.447 -0.210 1.057 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.918 0.141 -0.955 1.00 0.00 C ATOM 0 H VAL A 24 15.296 -0.699 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 24 13.677 1.165 1.543 1.00 0.00 H new ATOM 0 HB VAL A 24 12.942 -1.542 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.676 -0.636 0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.399 -0.677 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.285 0.863 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.133 -0.273 -1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.802 1.223 -0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.892 -0.095 -1.383 1.00 0.00 H new ATOM 404 N LYS A 25 13.921 0.128 3.743 1.00 0.00 N ATOM 405 CA LYS A 25 14.012 -0.453 5.076 1.00 0.00 C ATOM 406 C LYS A 25 12.640 -0.697 5.682 1.00 0.00 C ATOM 407 O LYS A 25 12.486 -1.564 6.543 1.00 0.00 O ATOM 408 CB LYS A 25 14.818 0.460 6.001 1.00 0.00 C ATOM 409 CG LYS A 25 16.276 0.596 5.602 1.00 0.00 C ATOM 410 CD LYS A 25 17.196 0.488 6.806 1.00 0.00 C ATOM 411 CE LYS A 25 17.315 -0.950 7.286 1.00 0.00 C ATOM 412 NZ LYS A 25 18.728 -1.328 7.559 1.00 0.00 N ATOM 0 H LYS A 25 13.782 1.138 3.733 1.00 0.00 H new ATOM 0 HA LYS A 25 14.516 -1.414 4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.359 1.449 6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.763 0.072 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.530 -0.179 4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.431 1.556 5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.184 0.869 6.547 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.815 1.113 7.614 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.723 -1.081 8.192 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.899 -1.620 6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.767 -2.315 7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.289 -1.228 6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.118 -0.706 8.295 1.00 0.00 H new ATOM 426 N LEU A 26 11.636 0.050 5.232 1.00 0.00 N ATOM 427 CA LEU A 26 10.291 -0.128 5.766 1.00 0.00 C ATOM 428 C LEU A 26 9.239 0.402 4.807 1.00 0.00 C ATOM 429 O LEU A 26 9.543 1.156 3.892 1.00 0.00 O ATOM 430 CB LEU A 26 10.152 0.595 7.107 1.00 0.00 C ATOM 431 CG LEU A 26 10.147 -0.288 8.347 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.271 0.580 9.595 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.881 -1.135 8.405 1.00 0.00 C ATOM 0 H LEU A 26 11.724 0.769 4.514 1.00 0.00 H new ATOM 0 HA LEU A 26 10.133 -1.198 5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.970 1.309 7.198 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.226 1.171 7.092 1.00 0.00 H new ATOM 0 HG LEU A 26 10.999 -0.966 8.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.267 -0.054 10.481 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.204 1.143 9.556 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.431 1.273 9.641 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.900 -1.757 9.300 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.008 -0.483 8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.828 -1.771 7.521 1.00 0.00 H new ATOM 445 N TYR A 27 8.002 -0.016 5.021 1.00 0.00 N ATOM 446 CA TYR A 27 6.875 0.390 4.186 1.00 0.00 C ATOM 447 C TYR A 27 5.637 0.680 5.032 1.00 0.00 C ATOM 448 O TYR A 27 5.426 0.070 6.081 1.00 0.00 O ATOM 449 CB TYR A 27 6.474 -0.732 3.223 1.00 0.00 C ATOM 450 CG TYR A 27 7.338 -0.894 2.002 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.244 -0.017 0.938 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.214 -1.953 1.910 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.015 -0.189 -0.194 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.984 -2.147 0.792 1.00 0.00 C ATOM 455 CZ TYR A 27 8.886 -1.262 -0.265 1.00 0.00 C ATOM 456 OH TYR A 27 9.655 -1.450 -1.392 1.00 0.00 O ATOM 0 H TYR A 27 7.747 -0.648 5.780 1.00 0.00 H new ATOM 0 HA TYR A 27 7.201 1.280 3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.476 -1.673 3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.449 -0.555 2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.557 0.815 0.993 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.296 -2.645 2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.939 0.507 -1.016 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.662 -2.986 0.738 1.00 0.00 H new ATOM 0 HH TYR A 27 10.212 -2.248 -1.278 1.00 0.00 H new ATOM 466 N ARG A 28 4.809 1.574 4.526 1.00 0.00 N ATOM 467 CA ARG A 28 3.549 1.938 5.153 1.00 0.00 C ATOM 468 C ARG A 28 2.426 1.295 4.350 1.00 0.00 C ATOM 469 O ARG A 28 2.325 1.521 3.130 1.00 0.00 O ATOM 470 CB ARG A 28 3.397 3.467 5.196 1.00 0.00 C ATOM 471 CG ARG A 28 1.970 3.982 5.105 1.00 0.00 C ATOM 472 CD ARG A 28 1.705 5.123 6.075 1.00 0.00 C ATOM 473 NE ARG A 28 0.320 5.590 5.991 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.430 5.911 7.041 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.074 5.882 8.268 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.694 6.278 6.860 1.00 0.00 N ATOM 0 H ARG A 28 4.993 2.075 3.657 1.00 0.00 H new ATOM 0 HA ARG A 28 3.515 1.582 6.183 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.839 3.833 6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.973 3.896 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.772 4.320 4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.278 3.165 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.918 4.794 7.092 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.382 5.949 5.859 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.098 5.675 5.064 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.047 5.611 8.414 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.511 6.130 9.066 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.085 6.313 5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.273 6.525 7.662 1.00 0.00 H new ATOM 490 N ILE A 29 1.611 0.479 5.036 1.00 0.00 N ATOM 491 CA ILE A 29 0.502 -0.239 4.395 1.00 0.00 C ATOM 492 C ILE A 29 -0.830 0.044 5.086 1.00 0.00 C ATOM 493 O ILE A 29 -1.013 -0.279 6.260 1.00 0.00 O ATOM 494 CB ILE A 29 0.754 -1.762 4.405 1.00 0.00 C ATOM 495 CG1 ILE A 29 2.195 -2.061 3.965 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.259 -2.472 3.512 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.401 -3.455 3.417 1.00 0.00 C ATOM 0 H ILE A 29 1.701 0.301 6.036 1.00 0.00 H new ATOM 0 HA ILE A 29 0.449 0.119 3.367 1.00 0.00 H new ATOM 0 HB ILE A 29 0.626 -2.139 5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.488 -1.337 3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.860 -1.916 4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.069 -3.545 3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.267 -2.276 3.878 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.165 -2.103 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.445 -3.583 3.130 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.142 -4.188 4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.765 -3.601 2.544 1.00 0.00 H new ATOM 509 N ARG A 30 -1.768 0.632 4.345 1.00 0.00 N ATOM 510 CA ARG A 30 -3.077 0.951 4.890 1.00 0.00 C ATOM 511 C ARG A 30 -4.058 -0.197 4.680 1.00 0.00 C ATOM 512 O ARG A 30 -4.510 -0.447 3.564 1.00 0.00 O ATOM 513 CB ARG A 30 -3.620 2.243 4.271 1.00 0.00 C ATOM 514 CG ARG A 30 -4.985 2.654 4.794 1.00 0.00 C ATOM 515 CD ARG A 30 -5.567 3.792 3.972 1.00 0.00 C ATOM 516 NE ARG A 30 -6.421 3.304 2.890 1.00 0.00 N ATOM 517 CZ ARG A 30 -7.752 3.382 2.891 1.00 0.00 C ATOM 518 NH1 ARG A 30 -8.397 3.944 3.907 1.00 0.00 N ATOM 519 NH2 ARG A 30 -8.441 2.896 1.867 1.00 0.00 N ATOM 0 H ARG A 30 -1.642 0.895 3.368 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.963 1.102 5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.912 3.050 4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.679 2.118 3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.661 1.799 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.901 2.961 5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.145 4.450 4.621 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.756 4.389 3.553 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.969 2.876 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.874 4.321 4.697 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.416 3.998 3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.952 2.464 1.082 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.459 2.954 1.864 1.00 0.00 H new ATOM 668 N ASP A 39 -3.978 2.169 9.994 1.00 0.00 N ATOM 669 CA ASP A 39 -3.036 1.328 9.253 1.00 0.00 C ATOM 670 C ASP A 39 -1.766 1.060 10.059 1.00 0.00 C ATOM 671 O ASP A 39 -1.530 1.694 11.088 1.00 0.00 O ATOM 672 CB ASP A 39 -2.667 2.030 7.948 1.00 0.00 C ATOM 673 CG ASP A 39 -2.302 3.485 8.160 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.187 3.746 8.655 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.131 4.359 7.833 1.00 0.00 O ATOM 0 HA ASP A 39 -3.515 0.370 9.053 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.828 1.511 7.484 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.505 1.966 7.254 1.00 0.00 H new ATOM 680 N THR A 40 -0.931 0.139 9.568 1.00 0.00 N ATOM 681 CA THR A 40 0.325 -0.186 10.240 1.00 0.00 C ATOM 682 C THR A 40 1.498 -0.249 9.257 1.00 0.00 C ATOM 683 O THR A 40 1.323 -0.193 8.031 1.00 0.00 O ATOM 684 CB THR A 40 0.213 -1.506 11.011 1.00 0.00 C ATOM 685 OG1 THR A 40 1.488 -2.100 11.193 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.675 -2.529 10.342 1.00 0.00 C ATOM 0 H THR A 40 -1.103 -0.390 8.713 1.00 0.00 H new ATOM 0 HA THR A 40 0.523 0.619 10.948 1.00 0.00 H new ATOM 0 HB THR A 40 -0.236 -1.232 11.966 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.390 -2.940 11.689 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.705 -3.436 10.946 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.683 -2.126 10.242 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.279 -2.764 9.354 1.00 0.00 H new ATOM 694 N TRP A 41 2.700 -0.344 9.818 1.00 0.00 N ATOM 695 CA TRP A 41 3.926 -0.394 9.040 1.00 0.00 C ATOM 696 C TRP A 41 4.518 -1.803 9.032 1.00 0.00 C ATOM 697 O TRP A 41 4.598 -2.473 10.061 1.00 0.00 O ATOM 698 CB TRP A 41 4.943 0.606 9.610 1.00 0.00 C ATOM 699 CG TRP A 41 4.450 2.024 9.594 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.516 2.579 10.421 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.860 3.063 8.700 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.316 3.899 10.089 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.135 4.220 9.037 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.769 3.123 7.646 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.298 5.424 8.354 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.930 4.315 6.964 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.198 5.454 7.323 1.00 0.00 C ATOM 0 H TRP A 41 2.848 -0.388 10.826 1.00 0.00 H new ATOM 0 HA TRP A 41 3.691 -0.124 8.010 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.185 0.324 10.635 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.867 0.543 9.035 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.008 2.058 11.219 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.665 4.535 10.550 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.340 2.250 7.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.734 6.303 8.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.630 4.369 6.143 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.346 6.373 6.776 1.00 0.00 H new ATOM 718 N GLU A 42 4.946 -2.220 7.854 1.00 0.00 N ATOM 719 CA GLU A 42 5.551 -3.517 7.641 1.00 0.00 C ATOM 720 C GLU A 42 6.812 -3.357 6.806 1.00 0.00 C ATOM 721 O GLU A 42 6.933 -2.396 6.072 1.00 0.00 O ATOM 722 CB GLU A 42 4.578 -4.447 6.918 1.00 0.00 C ATOM 723 CG GLU A 42 3.107 -4.054 7.026 1.00 0.00 C ATOM 724 CD GLU A 42 2.281 -5.105 7.737 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.430 -6.299 7.402 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.480 -4.736 8.622 1.00 0.00 O ATOM 0 H GLU A 42 4.881 -1.656 7.007 1.00 0.00 H new ATOM 0 HA GLU A 42 5.801 -3.952 8.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.852 -4.485 5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.699 -5.455 7.316 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.025 -3.108 7.561 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.702 -3.892 6.027 1.00 0.00 H new ATOM 733 N PRO A 43 7.756 -4.305 6.878 1.00 0.00 N ATOM 734 CA PRO A 43 8.984 -4.241 6.091 1.00 0.00 C ATOM 735 C PRO A 43 8.753 -4.651 4.636 1.00 0.00 C ATOM 736 O PRO A 43 7.669 -5.107 4.279 1.00 0.00 O ATOM 737 CB PRO A 43 9.931 -5.227 6.784 1.00 0.00 C ATOM 738 CG PRO A 43 9.131 -5.932 7.842 1.00 0.00 C ATOM 739 CD PRO A 43 7.690 -5.512 7.696 1.00 0.00 C ATOM 0 HA PRO A 43 9.381 -3.227 6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.337 -5.941 6.067 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.778 -4.703 7.226 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.226 -7.013 7.734 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.503 -5.677 8.834 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.095 -6.288 7.215 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.232 -5.313 8.665 1.00 0.00 H new ATOM 747 N PRO A 44 9.786 -4.539 3.777 1.00 0.00 N ATOM 748 CA PRO A 44 9.675 -4.924 2.368 1.00 0.00 C ATOM 749 C PRO A 44 9.699 -6.427 2.181 1.00 0.00 C ATOM 750 O PRO A 44 8.889 -7.002 1.452 1.00 0.00 O ATOM 751 CB PRO A 44 10.916 -4.308 1.739 1.00 0.00 C ATOM 752 CG PRO A 44 11.900 -4.226 2.819 1.00 0.00 C ATOM 753 CD PRO A 44 11.141 -4.070 4.113 1.00 0.00 C ATOM 0 HA PRO A 44 8.736 -4.588 1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.285 -4.921 0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.700 -3.322 1.329 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.518 -5.123 2.843 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.570 -3.381 2.663 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.584 -4.664 4.912 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.134 -3.034 4.452 1.00 0.00 H new ATOM 761 N GLU A 45 10.669 -7.040 2.825 1.00 0.00 N ATOM 762 CA GLU A 45 10.865 -8.489 2.754 1.00 0.00 C ATOM 763 C GLU A 45 9.586 -9.253 3.107 1.00 0.00 C ATOM 764 O GLU A 45 9.426 -10.411 2.722 1.00 0.00 O ATOM 765 CB GLU A 45 12.001 -8.917 3.686 1.00 0.00 C ATOM 766 CG GLU A 45 13.276 -8.111 3.503 1.00 0.00 C ATOM 767 CD GLU A 45 14.478 -8.982 3.187 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.464 -10.174 3.561 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.433 -8.471 2.565 1.00 0.00 O ATOM 0 H GLU A 45 11.348 -6.557 3.414 1.00 0.00 H new ATOM 0 HA GLU A 45 11.128 -8.734 1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 45 11.667 -8.823 4.719 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.220 -9.971 3.517 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.133 -7.390 2.698 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.474 -7.541 4.410 1.00 0.00 H new ATOM 776 N ASN A 46 8.674 -8.601 3.823 1.00 0.00 N ATOM 777 CA ASN A 46 7.414 -9.216 4.200 1.00 0.00 C ATOM 778 C ASN A 46 6.481 -9.250 2.998 1.00 0.00 C ATOM 779 O ASN A 46 5.596 -10.101 2.899 1.00 0.00 O ATOM 780 CB ASN A 46 6.764 -8.426 5.334 1.00 0.00 C ATOM 781 CG ASN A 46 7.226 -8.865 6.709 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.137 -9.683 6.843 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.593 -8.319 7.742 1.00 0.00 N ATOM 0 H ASN A 46 8.789 -7.643 4.153 1.00 0.00 H new ATOM 0 HA ASN A 46 7.603 -10.234 4.540 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.986 -7.367 5.204 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.681 -8.535 5.270 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.856 -8.574 8.694 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.844 -7.645 7.583 1.00 0.00 H new ATOM 790 N LEU A 47 6.692 -8.303 2.089 1.00 0.00 N ATOM 791 CA LEU A 47 5.885 -8.206 0.884 1.00 0.00 C ATOM 792 C LEU A 47 6.424 -9.110 -0.214 1.00 0.00 C ATOM 793 O LEU A 47 6.193 -8.859 -1.396 1.00 0.00 O ATOM 794 CB LEU A 47 5.841 -6.786 0.337 1.00 0.00 C ATOM 795 CG LEU A 47 6.318 -5.672 1.263 1.00 0.00 C ATOM 796 CD1 LEU A 47 7.040 -4.627 0.450 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.161 -5.043 2.014 1.00 0.00 C ATOM 0 H LEU A 47 7.418 -7.591 2.167 1.00 0.00 H new ATOM 0 HA LEU A 47 4.880 -8.516 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.444 -6.754 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.814 -6.567 0.045 1.00 0.00 H new ATOM 0 HG LEU A 47 6.996 -6.100 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.383 -3.828 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.897 -5.081 -0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.362 -4.216 -0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.536 -4.253 2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.452 -4.621 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.662 -5.803 2.616 1.00 0.00 H new ATOM 809 N SER A 48 7.137 -10.154 0.164 1.00 0.00 N ATOM 810 CA SER A 48 7.680 -11.081 -0.820 1.00 0.00 C ATOM 811 C SER A 48 6.531 -11.772 -1.546 1.00 0.00 C ATOM 812 O SER A 48 6.429 -11.711 -2.772 1.00 0.00 O ATOM 813 CB SER A 48 8.589 -12.111 -0.147 1.00 0.00 C ATOM 814 OG SER A 48 7.840 -13.003 0.659 1.00 0.00 O ATOM 0 H SER A 48 7.354 -10.383 1.134 1.00 0.00 H new ATOM 0 HA SER A 48 8.281 -10.528 -1.542 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.133 -12.672 -0.907 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.332 -11.600 0.465 1.00 0.00 H new ATOM 0 HG SER A 48 8.444 -13.652 1.076 1.00 0.00 H new ATOM 820 N GLY A 49 5.649 -12.408 -0.774 1.00 0.00 N ATOM 821 CA GLY A 49 4.498 -13.074 -1.354 1.00 0.00 C ATOM 822 C GLY A 49 3.478 -12.081 -1.892 1.00 0.00 C ATOM 823 O GLY A 49 2.461 -12.469 -2.466 1.00 0.00 O ATOM 0 H GLY A 49 5.714 -12.472 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.826 -13.730 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.027 -13.706 -0.601 1.00 0.00 H new ATOM 827 N CYS A 50 3.769 -10.793 -1.717 1.00 0.00 N ATOM 828 CA CYS A 50 2.919 -9.718 -2.186 1.00 0.00 C ATOM 829 C CYS A 50 3.354 -9.268 -3.578 1.00 0.00 C ATOM 830 O CYS A 50 3.048 -8.160 -4.016 1.00 0.00 O ATOM 831 CB CYS A 50 3.063 -8.562 -1.226 1.00 0.00 C ATOM 832 SG CYS A 50 2.306 -8.833 0.394 1.00 0.00 S ATOM 0 H CYS A 50 4.611 -10.471 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 50 1.885 -10.059 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.123 -8.352 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.619 -7.675 -1.677 1.00 0.00 H new ATOM 0 HG CYS A 50 2.489 -7.784 1.139 1.00 0.00 H new ATOM 838 N SER A 51 4.084 -10.148 -4.246 1.00 0.00 N ATOM 839 CA SER A 51 4.605 -9.895 -5.589 1.00 0.00 C ATOM 840 C SER A 51 3.665 -8.999 -6.393 1.00 0.00 C ATOM 841 O SER A 51 4.053 -7.919 -6.824 1.00 0.00 O ATOM 842 CB SER A 51 4.832 -11.216 -6.329 1.00 0.00 C ATOM 843 OG SER A 51 6.172 -11.330 -6.780 1.00 0.00 O ATOM 0 H SER A 51 4.335 -11.064 -3.873 1.00 0.00 H new ATOM 0 HA SER A 51 5.557 -9.375 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.596 -12.050 -5.669 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.153 -11.280 -7.179 1.00 0.00 H new ATOM 0 HG SER A 51 6.288 -12.184 -7.247 1.00 0.00 H new ATOM 849 N ALA A 52 2.433 -9.455 -6.594 1.00 0.00 N ATOM 850 CA ALA A 52 1.446 -8.679 -7.343 1.00 0.00 C ATOM 851 C ALA A 52 1.235 -7.313 -6.693 1.00 0.00 C ATOM 852 O ALA A 52 1.286 -6.270 -7.355 1.00 0.00 O ATOM 853 CB ALA A 52 0.131 -9.438 -7.431 1.00 0.00 C ATOM 0 H ALA A 52 2.093 -10.354 -6.251 1.00 0.00 H new ATOM 0 HA ALA A 52 1.822 -8.523 -8.354 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.593 -8.847 -7.992 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.293 -10.389 -7.938 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.251 -9.622 -6.427 1.00 0.00 H new ATOM 859 N VAL A 53 1.004 -7.323 -5.385 1.00 0.00 N ATOM 860 CA VAL A 53 0.793 -6.090 -4.638 1.00 0.00 C ATOM 861 C VAL A 53 1.944 -5.126 -4.875 1.00 0.00 C ATOM 862 O VAL A 53 1.742 -3.977 -5.280 1.00 0.00 O ATOM 863 CB VAL A 53 0.690 -6.396 -3.125 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.509 -5.128 -2.315 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.438 -7.380 -2.850 1.00 0.00 C ATOM 0 H VAL A 53 0.958 -8.171 -4.821 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.136 -5.634 -4.982 1.00 0.00 H new ATOM 0 HB VAL A 53 1.629 -6.855 -2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.440 -5.379 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.361 -4.468 -2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.405 -4.623 -2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.493 -7.581 -1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.383 -6.954 -3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.248 -8.310 -3.385 1.00 0.00 H new ATOM 875 N LEU A 54 3.156 -5.608 -4.643 1.00 0.00 N ATOM 876 CA LEU A 54 4.342 -4.797 -4.849 1.00 0.00 C ATOM 877 C LEU A 54 4.349 -4.248 -6.261 1.00 0.00 C ATOM 878 O LEU A 54 4.749 -3.115 -6.497 1.00 0.00 O ATOM 879 CB LEU A 54 5.611 -5.621 -4.633 1.00 0.00 C ATOM 880 CG LEU A 54 5.914 -6.004 -3.187 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.236 -6.752 -3.110 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.945 -4.769 -2.299 1.00 0.00 C ATOM 0 H LEU A 54 3.342 -6.555 -4.313 1.00 0.00 H new ATOM 0 HA LEU A 54 4.322 -3.980 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.534 -6.534 -5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.458 -5.059 -5.026 1.00 0.00 H new ATOM 0 HG LEU A 54 5.121 -6.659 -2.828 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.442 -7.020 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.178 -7.657 -3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.037 -6.115 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.163 -5.064 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.718 -4.086 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.977 -4.270 -2.336 1.00 0.00 H new ATOM 894 N ALA A 55 3.915 -5.082 -7.194 1.00 0.00 N ATOM 895 CA ALA A 55 3.882 -4.722 -8.598 1.00 0.00 C ATOM 896 C ALA A 55 2.974 -3.538 -8.871 1.00 0.00 C ATOM 897 O ALA A 55 3.320 -2.666 -9.678 1.00 0.00 O ATOM 898 CB ALA A 55 3.467 -5.917 -9.444 1.00 0.00 C ATOM 0 H ALA A 55 3.577 -6.024 -6.997 1.00 0.00 H new ATOM 0 HA ALA A 55 4.892 -4.421 -8.875 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.447 -5.629 -10.495 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.181 -6.728 -9.303 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.475 -6.251 -9.141 1.00 0.00 H new ATOM 904 N GLU A 56 1.817 -3.471 -8.210 1.00 0.00 N ATOM 905 CA GLU A 56 0.946 -2.352 -8.464 1.00 0.00 C ATOM 906 C GLU A 56 1.582 -1.100 -7.845 1.00 0.00 C ATOM 907 O GLU A 56 1.562 -0.043 -8.454 1.00 0.00 O ATOM 908 CB GLU A 56 -0.490 -2.657 -8.011 1.00 0.00 C ATOM 909 CG GLU A 56 -0.928 -1.954 -6.768 1.00 0.00 C ATOM 910 CD GLU A 56 -2.335 -2.331 -6.344 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.826 -3.391 -6.788 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.946 -1.567 -5.569 1.00 0.00 O ATOM 0 H GLU A 56 1.483 -4.151 -7.527 1.00 0.00 H new ATOM 0 HA GLU A 56 0.843 -2.157 -9.532 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.173 -2.392 -8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.584 -3.732 -7.854 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.235 -2.188 -5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.878 -0.877 -6.928 1.00 0.00 H new ATOM 919 N TRP A 57 2.180 -1.232 -6.648 1.00 0.00 N ATOM 920 CA TRP A 57 2.859 -0.090 -5.998 1.00 0.00 C ATOM 921 C TRP A 57 3.932 0.486 -6.915 1.00 0.00 C ATOM 922 O TRP A 57 3.881 1.661 -7.281 1.00 0.00 O ATOM 923 CB TRP A 57 3.493 -0.512 -4.654 1.00 0.00 C ATOM 924 CG TRP A 57 4.218 0.597 -3.930 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.524 0.593 -3.517 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.680 1.866 -3.513 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.826 1.777 -2.913 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.719 2.576 -2.903 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.429 2.478 -3.620 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.551 3.860 -2.394 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.260 3.753 -3.111 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.321 4.432 -2.504 1.00 0.00 C ATOM 0 H TRP A 57 2.209 -2.102 -6.116 1.00 0.00 H new ATOM 0 HA TRP A 57 2.108 0.675 -5.802 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.710 -0.903 -4.004 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.192 -1.328 -4.837 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.213 -0.228 -3.650 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.737 2.027 -2.528 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.606 1.963 -4.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.370 4.386 -1.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.294 4.231 -3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.162 5.427 -2.116 1.00 0.00 H new ATOM 943 N LYS A 58 4.901 -0.348 -7.284 1.00 0.00 N ATOM 944 CA LYS A 58 5.982 0.102 -8.160 1.00 0.00 C ATOM 945 C LYS A 58 5.411 0.829 -9.368 1.00 0.00 C ATOM 946 O LYS A 58 5.836 1.936 -9.693 1.00 0.00 O ATOM 947 CB LYS A 58 6.901 -1.031 -8.621 1.00 0.00 C ATOM 948 CG LYS A 58 6.334 -2.407 -8.440 1.00 0.00 C ATOM 949 CD LYS A 58 6.843 -3.363 -9.512 1.00 0.00 C ATOM 950 CE LYS A 58 7.147 -4.740 -8.940 1.00 0.00 C ATOM 951 NZ LYS A 58 8.604 -4.949 -8.724 1.00 0.00 N ATOM 0 H LYS A 58 4.961 -1.325 -6.996 1.00 0.00 H new ATOM 0 HA LYS A 58 6.595 0.782 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.136 -0.885 -9.675 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.841 -0.965 -8.073 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.603 -2.786 -7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.246 -2.362 -8.478 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.098 -3.454 -10.302 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.743 -2.952 -9.969 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.620 -4.863 -7.994 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.768 -5.505 -9.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.764 -5.900 -8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.106 -4.858 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.962 -4.236 -8.057 1.00 0.00 H new ATOM 965 N ARG A 59 4.430 0.209 -10.023 1.00 0.00 N ATOM 966 CA ARG A 59 3.796 0.819 -11.188 1.00 0.00 C ATOM 967 C ARG A 59 3.165 2.164 -10.821 1.00 0.00 C ATOM 968 O ARG A 59 3.045 3.059 -11.658 1.00 0.00 O ATOM 969 CB ARG A 59 2.734 -0.122 -11.759 1.00 0.00 C ATOM 970 CG ARG A 59 3.302 -1.184 -12.686 1.00 0.00 C ATOM 971 CD ARG A 59 2.359 -1.496 -13.839 1.00 0.00 C ATOM 972 NE ARG A 59 1.914 -0.289 -14.536 1.00 0.00 N ATOM 973 CZ ARG A 59 0.751 0.319 -14.306 1.00 0.00 C ATOM 974 NH1 ARG A 59 -0.080 -0.144 -13.381 1.00 0.00 N ATOM 975 NH2 ARG A 59 0.423 1.402 -14.998 1.00 0.00 N ATOM 0 H ARG A 59 4.061 -0.707 -9.769 1.00 0.00 H new ATOM 0 HA ARG A 59 4.561 0.994 -11.944 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.212 -0.610 -10.936 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.994 0.465 -12.302 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.259 -0.845 -13.082 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.496 -2.095 -12.119 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.860 -2.157 -14.546 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.491 -2.034 -13.459 1.00 0.00 H new ATOM 0 HE ARG A 59 2.532 0.112 -15.241 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.170 -0.972 -12.839 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.968 0.328 -13.211 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.061 1.768 -15.705 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.467 1.869 -14.823 1.00 0.00 H new ATOM 989 N ARG A 60 2.756 2.283 -9.561 1.00 0.00 N ATOM 990 CA ARG A 60 2.120 3.492 -9.049 1.00 0.00 C ATOM 991 C ARG A 60 3.155 4.553 -8.707 1.00 0.00 C ATOM 992 O ARG A 60 2.945 5.744 -8.935 1.00 0.00 O ATOM 993 CB ARG A 60 1.284 3.147 -7.810 1.00 0.00 C ATOM 994 CG ARG A 60 -0.196 3.478 -7.955 1.00 0.00 C ATOM 995 CD ARG A 60 -0.535 4.819 -7.321 1.00 0.00 C ATOM 996 NE ARG A 60 -1.963 4.940 -7.029 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.614 6.102 -6.956 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.974 7.247 -7.162 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.911 6.119 -6.677 1.00 0.00 N ATOM 0 H ARG A 60 2.856 1.543 -8.866 1.00 0.00 H new ATOM 0 HA ARG A 60 1.470 3.897 -9.824 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.390 2.083 -7.597 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.685 3.686 -6.951 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.463 3.496 -9.012 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.792 2.693 -7.489 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.035 4.939 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.232 5.624 -7.991 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.494 4.083 -6.872 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.977 7.242 -7.378 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.479 8.131 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.410 5.244 -6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.409 7.007 -6.621 1.00 0.00 H new