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+ -145:sc= -8.89! (180deg=-10.7!) USER MOD Single : A 21 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.43) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.229 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.386 USER MOD Single : A 46 ASN : amide:sc= -4.16! C(o=-4.2!,f=-6.6!) USER MOD Single : A 48 SER OG : rot -90:sc= 0.227 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.55 USER MOD Single : A 51 SER OG : rot -79:sc= 0.391! USER MOD Single : A 58 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0103) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.375 -3.094 -2.036 1.00 0.00 N ATOM 195 CA ARG A 12 -0.069 -2.609 -2.455 1.00 0.00 C ATOM 196 C ARG A 12 0.591 -1.776 -1.361 1.00 0.00 C ATOM 197 O ARG A 12 0.512 -2.111 -0.180 1.00 0.00 O ATOM 198 CB ARG A 12 -0.194 -1.823 -3.746 1.00 0.00 C ATOM 199 CG ARG A 12 -0.999 -0.537 -3.589 1.00 0.00 C ATOM 200 CD ARG A 12 -0.694 0.483 -4.678 1.00 0.00 C ATOM 201 NE ARG A 12 -0.388 1.804 -4.135 1.00 0.00 N ATOM 202 CZ ARG A 12 -1.149 2.449 -3.252 1.00 0.00 C ATOM 203 NH1 ARG A 12 -2.294 1.926 -2.832 1.00 0.00 N ATOM 204 NH2 ARG A 12 -0.766 3.635 -2.799 1.00 0.00 N ATOM 0 HA ARG A 12 0.575 -3.469 -2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.803 -1.578 -4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.667 -2.450 -4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.063 -0.774 -3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.787 -0.097 -2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.150 0.134 -5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.549 0.559 -5.350 1.00 0.00 H new ATOM 0 HE ARG A 12 0.465 2.263 -4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.601 1.020 -3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.867 2.430 -2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.107 4.049 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.344 4.134 -2.123 1.00 0.00 H new ATOM 218 N ILE A 13 1.261 -0.714 -1.763 1.00 0.00 N ATOM 219 CA ILE A 13 1.971 0.143 -0.836 1.00 0.00 C ATOM 220 C ILE A 13 1.417 1.569 -0.823 1.00 0.00 C ATOM 221 O ILE A 13 1.131 2.143 -1.871 1.00 0.00 O ATOM 222 CB ILE A 13 3.434 0.195 -1.267 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.999 -1.225 -1.423 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.268 1.047 -0.321 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.692 -1.763 -0.194 1.00 0.00 C ATOM 0 H ILE A 13 1.328 -0.422 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 13 1.854 -0.268 0.167 1.00 0.00 H new ATOM 0 HB ILE A 13 3.486 0.679 -2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.185 -1.899 -1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.704 -1.232 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.304 1.060 -0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.878 2.065 -0.308 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.221 0.627 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.059 -2.770 -0.395 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.530 -1.116 0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.988 -1.793 0.637 1.00 0.00 H new ATOM 237 N VAL A 14 1.310 2.149 0.368 1.00 0.00 N ATOM 238 CA VAL A 14 0.835 3.522 0.511 1.00 0.00 C ATOM 239 C VAL A 14 2.002 4.456 0.840 1.00 0.00 C ATOM 240 O VAL A 14 1.891 5.673 0.691 1.00 0.00 O ATOM 241 CB VAL A 14 -0.270 3.646 1.590 1.00 0.00 C ATOM 242 CG1 VAL A 14 0.041 2.758 2.763 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.444 5.076 2.076 1.00 0.00 C ATOM 0 H VAL A 14 1.545 1.690 1.248 1.00 0.00 H new ATOM 0 HA VAL A 14 0.396 3.815 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.204 3.333 1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.745 2.856 3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.097 1.722 2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.996 3.051 3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.229 5.111 2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.492 5.429 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.719 5.715 1.237 1.00 0.00 H new ATOM 253 N ASP A 15 3.139 3.880 1.240 1.00 0.00 N ATOM 254 CA ASP A 15 4.335 4.663 1.542 1.00 0.00 C ATOM 255 C ASP A 15 5.535 3.729 1.637 1.00 0.00 C ATOM 256 O ASP A 15 5.359 2.510 1.684 1.00 0.00 O ATOM 257 CB ASP A 15 4.167 5.464 2.834 1.00 0.00 C ATOM 258 CG ASP A 15 4.823 6.830 2.761 1.00 0.00 C ATOM 259 OD1 ASP A 15 5.502 7.110 1.752 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.656 7.620 3.715 1.00 0.00 O ATOM 0 H ASP A 15 3.254 2.874 1.362 1.00 0.00 H new ATOM 0 HA ASP A 15 4.497 5.381 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.105 5.586 3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.596 4.903 3.664 1.00 0.00 H new ATOM 265 N GLU A 16 6.747 4.279 1.717 1.00 0.00 N ATOM 266 CA GLU A 16 7.901 3.401 1.845 1.00 0.00 C ATOM 267 C GLU A 16 9.227 4.052 2.178 1.00 0.00 C ATOM 268 O GLU A 16 9.887 4.657 1.336 1.00 0.00 O ATOM 269 CB GLU A 16 8.096 2.701 0.526 1.00 0.00 C ATOM 270 CG GLU A 16 7.709 3.552 -0.674 1.00 0.00 C ATOM 271 CD GLU A 16 8.118 5.012 -0.565 1.00 0.00 C ATOM 272 OE1 GLU A 16 9.291 5.323 -0.860 1.00 0.00 O ATOM 273 OE2 GLU A 16 7.261 5.845 -0.199 1.00 0.00 O ATOM 0 H GLU A 16 6.948 5.279 1.697 1.00 0.00 H new ATOM 0 HA GLU A 16 7.660 2.756 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.141 2.406 0.431 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.505 1.785 0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.163 3.126 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.629 3.499 -0.809 1.00 0.00 H new ATOM 280 N LYS A 17 9.592 3.930 3.424 1.00 0.00 N ATOM 281 CA LYS A 17 10.826 4.495 3.959 1.00 0.00 C ATOM 282 C LYS A 17 12.067 3.788 3.445 1.00 0.00 C ATOM 283 O LYS A 17 12.153 2.546 3.443 1.00 0.00 O ATOM 284 CB LYS A 17 10.832 4.415 5.494 1.00 0.00 C ATOM 285 CG LYS A 17 10.223 5.626 6.196 1.00 0.00 C ATOM 286 CD LYS A 17 8.852 5.351 6.825 1.00 0.00 C ATOM 287 CE LYS A 17 8.634 3.895 7.222 1.00 0.00 C ATOM 288 NZ LYS A 17 8.105 3.084 6.090 1.00 0.00 N ATOM 0 H LYS A 17 9.039 3.428 4.119 1.00 0.00 H new ATOM 0 HA LYS A 17 10.854 5.532 3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.287 3.522 5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.860 4.293 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.907 5.966 6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.126 6.440 5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.736 5.979 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.074 5.645 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.576 3.468 7.566 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.938 3.847 8.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.447 2.366 6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.605 3.705 5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.894 2.614 5.601 1.00 0.00 H new ATOM 302 N LEU A 18 13.044 4.616 3.097 1.00 0.00 N ATOM 303 CA LEU A 18 14.337 4.153 2.640 1.00 0.00 C ATOM 304 C LEU A 18 15.414 4.572 3.623 1.00 0.00 C ATOM 305 O LEU A 18 15.165 5.359 4.537 1.00 0.00 O ATOM 306 CB LEU A 18 14.671 4.705 1.252 1.00 0.00 C ATOM 307 CG LEU A 18 13.468 4.991 0.353 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.880 5.854 -0.832 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.845 3.685 -0.117 1.00 0.00 C ATOM 0 H LEU A 18 12.956 5.632 3.126 1.00 0.00 H new ATOM 0 HA LEU A 18 14.297 3.066 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.240 5.627 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.322 3.994 0.744 1.00 0.00 H new ATOM 0 HG LEU A 18 12.723 5.542 0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.011 6.047 -1.461 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.284 6.800 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.641 5.334 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.989 3.900 -0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.583 3.111 -0.678 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.517 3.107 0.747 1.00 0.00 H new ATOM 321 N ASP A 19 16.613 4.054 3.425 1.00 0.00 N ATOM 322 CA ASP A 19 17.735 4.386 4.296 1.00 0.00 C ATOM 323 C ASP A 19 18.718 5.309 3.580 1.00 0.00 C ATOM 324 O ASP A 19 18.466 5.749 2.458 1.00 0.00 O ATOM 325 CB ASP A 19 18.434 3.109 4.767 1.00 0.00 C ATOM 326 CG ASP A 19 18.697 2.142 3.634 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.331 2.551 2.640 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.268 0.974 3.744 1.00 0.00 O ATOM 0 H ASP A 19 16.838 3.403 2.672 1.00 0.00 H new ATOM 0 HA ASP A 19 17.353 4.913 5.170 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.379 3.370 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.820 2.620 5.523 1.00 0.00 H new ATOM 333 N ARG A 20 19.840 5.595 4.231 1.00 0.00 N ATOM 334 CA ARG A 20 20.860 6.470 3.656 1.00 0.00 C ATOM 335 C ARG A 20 21.534 5.837 2.434 1.00 0.00 C ATOM 336 O ARG A 20 22.318 6.490 1.745 1.00 0.00 O ATOM 337 CB ARG A 20 21.917 6.819 4.707 1.00 0.00 C ATOM 338 CG ARG A 20 22.383 5.626 5.530 1.00 0.00 C ATOM 339 CD ARG A 20 22.080 5.812 7.010 1.00 0.00 C ATOM 340 NE ARG A 20 20.661 5.625 7.310 1.00 0.00 N ATOM 341 CZ ARG A 20 19.820 6.614 7.612 1.00 0.00 C ATOM 342 NH1 ARG A 20 20.239 7.875 7.645 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.550 6.343 7.880 1.00 0.00 N ATOM 0 H ARG A 20 20.068 5.235 5.158 1.00 0.00 H new ATOM 0 HA ARG A 20 20.358 7.380 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.779 7.263 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.512 7.576 5.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.894 4.721 5.169 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.455 5.485 5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.669 5.103 7.592 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.387 6.811 7.319 1.00 0.00 H new ATOM 0 HE ARG A 20 20.290 4.675 7.287 1.00 0.00 H new ATOM 0 HH11 ARG A 20 21.213 8.094 7.438 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.586 8.623 7.877 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.218 5.379 7.855 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.905 7.099 8.111 1.00 0.00 H new ATOM 357 N ASN A 21 21.238 4.565 2.175 1.00 0.00 N ATOM 358 CA ASN A 21 21.818 3.854 1.057 1.00 0.00 C ATOM 359 C ASN A 21 20.774 3.607 -0.027 1.00 0.00 C ATOM 360 O ASN A 21 20.999 2.831 -0.956 1.00 0.00 O ATOM 361 CB ASN A 21 22.376 2.521 1.546 1.00 0.00 C ATOM 362 CG ASN A 21 22.505 2.439 3.053 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.265 3.189 3.667 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.761 1.524 3.656 1.00 0.00 N ATOM 0 H ASN A 21 20.593 4.008 2.735 1.00 0.00 H new ATOM 0 HA ASN A 21 22.618 4.459 0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.728 1.716 1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 21 23.355 2.358 1.096 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.804 1.419 4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.145 0.924 3.107 1.00 0.00 H new ATOM 371 N GLY A 22 19.626 4.265 0.105 1.00 0.00 N ATOM 372 CA GLY A 22 18.561 4.094 -0.856 1.00 0.00 C ATOM 373 C GLY A 22 17.974 2.700 -0.792 1.00 0.00 C ATOM 374 O GLY A 22 17.375 2.215 -1.752 1.00 0.00 O ATOM 0 H GLY A 22 19.418 4.914 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.778 4.829 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.941 4.284 -1.860 1.00 0.00 H new ATOM 378 N ALA A 23 18.159 2.061 0.355 1.00 0.00 N ATOM 379 CA ALA A 23 17.670 0.723 0.589 1.00 0.00 C ATOM 380 C ALA A 23 16.363 0.779 1.357 1.00 0.00 C ATOM 381 O ALA A 23 16.248 1.461 2.374 1.00 0.00 O ATOM 382 CB ALA A 23 18.712 -0.090 1.337 1.00 0.00 C ATOM 0 H ALA A 23 18.656 2.465 1.149 1.00 0.00 H new ATOM 0 HA ALA A 23 17.483 0.234 -0.367 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.333 -1.098 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.626 -0.142 0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.926 0.385 2.294 1.00 0.00 H new ATOM 388 N VAL A 24 15.384 0.062 0.853 1.00 0.00 N ATOM 389 CA VAL A 24 14.067 0.026 1.465 1.00 0.00 C ATOM 390 C VAL A 24 14.129 -0.622 2.842 1.00 0.00 C ATOM 391 O VAL A 24 14.502 -1.787 2.972 1.00 0.00 O ATOM 392 CB VAL A 24 13.086 -0.725 0.558 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.653 -0.540 1.037 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.260 -0.241 -0.877 1.00 0.00 C ATOM 0 H VAL A 24 15.473 -0.510 0.013 1.00 0.00 H new ATOM 0 HA VAL A 24 13.714 1.050 1.590 1.00 0.00 H new ATOM 0 HB VAL A 24 13.301 -1.793 0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.976 -1.082 0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.556 -0.925 2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.399 0.520 1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.564 -0.772 -1.527 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.059 0.829 -0.927 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.282 -0.434 -1.205 1.00 0.00 H new ATOM 404 N LYS A 25 13.777 0.144 3.875 1.00 0.00 N ATOM 405 CA LYS A 25 13.819 -0.360 5.242 1.00 0.00 C ATOM 406 C LYS A 25 12.425 -0.595 5.817 1.00 0.00 C ATOM 407 O LYS A 25 12.237 -1.497 6.635 1.00 0.00 O ATOM 408 CB LYS A 25 14.588 0.610 6.142 1.00 0.00 C ATOM 409 CG LYS A 25 16.069 0.710 5.810 1.00 0.00 C ATOM 410 CD LYS A 25 16.729 -0.660 5.786 1.00 0.00 C ATOM 411 CE LYS A 25 18.217 -0.570 6.084 1.00 0.00 C ATOM 412 NZ LYS A 25 18.664 -1.641 7.020 1.00 0.00 N ATOM 0 H LYS A 25 13.462 1.110 3.789 1.00 0.00 H new ATOM 0 HA LYS A 25 14.331 -1.322 5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.139 1.600 6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.478 0.294 7.179 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.194 1.192 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.566 1.342 6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.249 -1.308 6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.580 -1.119 4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.779 -0.645 5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.442 0.406 6.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.684 -1.544 7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.147 -1.555 7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.473 -2.572 6.599 1.00 0.00 H new ATOM 426 N LEU A 26 11.445 0.210 5.409 1.00 0.00 N ATOM 427 CA LEU A 26 10.088 0.042 5.938 1.00 0.00 C ATOM 428 C LEU A 26 9.031 0.495 4.960 1.00 0.00 C ATOM 429 O LEU A 26 9.271 1.349 4.133 1.00 0.00 O ATOM 430 CB LEU A 26 9.920 0.824 7.236 1.00 0.00 C ATOM 431 CG LEU A 26 9.885 -0.018 8.504 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.072 0.864 9.731 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.574 -0.784 8.592 1.00 0.00 C ATOM 0 H LEU A 26 11.556 0.966 4.733 1.00 0.00 H new ATOM 0 HA LEU A 26 9.956 -1.025 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.738 1.540 7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.997 1.400 7.177 1.00 0.00 H new ATOM 0 HG LEU A 26 10.704 -0.737 8.469 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.045 0.248 10.630 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.034 1.374 9.670 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.272 1.603 9.773 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.562 -1.382 9.503 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.742 -0.080 8.609 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.477 -1.440 7.727 1.00 0.00 H new ATOM 445 N TYR A 27 7.856 -0.093 5.041 1.00 0.00 N ATOM 446 CA TYR A 27 6.769 0.259 4.130 1.00 0.00 C ATOM 447 C TYR A 27 5.471 0.535 4.867 1.00 0.00 C ATOM 448 O TYR A 27 5.141 -0.137 5.844 1.00 0.00 O ATOM 449 CB TYR A 27 6.441 -0.898 3.202 1.00 0.00 C ATOM 450 CG TYR A 27 7.391 -1.177 2.071 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.506 -0.313 1.007 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.072 -2.369 2.028 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.297 -0.631 -0.090 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.875 -2.700 0.966 1.00 0.00 C ATOM 455 CZ TYR A 27 8.985 -1.829 -0.100 1.00 0.00 C ATOM 456 OH TYR A 27 9.774 -2.158 -1.179 1.00 0.00 O ATOM 0 H TYR A 27 7.622 -0.815 5.723 1.00 0.00 H new ATOM 0 HA TYR A 27 7.121 1.141 3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.365 -1.802 3.807 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.455 -0.716 2.775 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.974 0.626 1.025 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.973 -3.062 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.373 0.050 -0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.417 -3.634 0.964 1.00 0.00 H new ATOM 0 HH TYR A 27 10.189 -3.033 -1.026 1.00 0.00 H new ATOM 466 N ARG A 28 4.713 1.484 4.349 1.00 0.00 N ATOM 467 CA ARG A 28 3.411 1.815 4.905 1.00 0.00 C ATOM 468 C ARG A 28 2.328 1.243 4.013 1.00 0.00 C ATOM 469 O ARG A 28 2.340 1.490 2.790 1.00 0.00 O ATOM 470 CB ARG A 28 3.209 3.322 4.999 1.00 0.00 C ATOM 471 CG ARG A 28 1.865 3.725 5.577 1.00 0.00 C ATOM 472 CD ARG A 28 1.804 5.221 5.806 1.00 0.00 C ATOM 473 NE ARG A 28 0.680 5.840 5.108 1.00 0.00 N ATOM 474 CZ ARG A 28 0.724 7.050 4.552 1.00 0.00 C ATOM 475 NH1 ARG A 28 1.824 7.791 4.637 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.335 7.524 3.914 1.00 0.00 N ATOM 0 H ARG A 28 4.978 2.043 3.538 1.00 0.00 H new ATOM 0 HA ARG A 28 3.358 1.391 5.908 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.001 3.748 5.615 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.311 3.756 4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.067 3.424 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.697 3.201 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.720 5.420 6.874 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.735 5.677 5.469 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.191 5.314 5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.642 7.434 5.130 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.850 8.716 4.209 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.184 6.963 3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.302 8.450 3.488 1.00 0.00 H new ATOM 490 N ILE A 29 1.410 0.481 4.627 1.00 0.00 N ATOM 491 CA ILE A 29 0.300 -0.146 3.908 1.00 0.00 C ATOM 492 C ILE A 29 -1.032 0.163 4.593 1.00 0.00 C ATOM 493 O ILE A 29 -1.266 -0.251 5.728 1.00 0.00 O ATOM 494 CB ILE A 29 0.466 -1.679 3.821 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.921 -2.043 3.477 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.512 -2.250 2.800 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.072 -3.231 2.546 1.00 0.00 C ATOM 0 H ILE A 29 1.419 0.286 5.628 1.00 0.00 H new ATOM 0 HA ILE A 29 0.306 0.268 2.900 1.00 0.00 H new ATOM 0 HB ILE A 29 0.238 -2.121 4.791 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.400 -1.177 3.020 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.458 -2.253 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.389 -3.332 2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.532 -2.016 3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.314 -1.811 1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.130 -3.415 2.359 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.627 -4.113 3.006 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.568 -3.020 1.603 1.00 0.00 H new ATOM 509 N ARG A 30 -1.910 0.874 3.892 1.00 0.00 N ATOM 510 CA ARG A 30 -3.215 1.230 4.436 1.00 0.00 C ATOM 511 C ARG A 30 -4.286 0.228 4.013 1.00 0.00 C ATOM 512 O ARG A 30 -4.155 -0.438 2.986 1.00 0.00 O ATOM 513 CB ARG A 30 -3.611 2.635 3.985 1.00 0.00 C ATOM 514 CG ARG A 30 -3.888 2.746 2.497 1.00 0.00 C ATOM 515 CD ARG A 30 -4.509 4.088 2.151 1.00 0.00 C ATOM 516 NE ARG A 30 -3.595 4.932 1.385 1.00 0.00 N ATOM 517 CZ ARG A 30 -3.662 6.261 1.356 1.00 0.00 C ATOM 518 NH1 ARG A 30 -4.613 6.901 2.024 1.00 0.00 N ATOM 519 NH2 ARG A 30 -2.779 6.952 0.650 1.00 0.00 N ATOM 0 H ARG A 30 -1.741 1.215 2.946 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.139 1.208 5.523 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.500 2.946 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.814 3.329 4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.959 2.618 1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.557 1.943 2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.422 3.928 1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.795 4.603 3.068 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.863 4.476 0.841 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.299 6.374 2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.658 7.920 1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.049 6.465 0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.829 7.971 0.627 1.00 0.00 H new ATOM 668 N ASP A 39 -3.932 3.255 9.020 1.00 0.00 N ATOM 669 CA ASP A 39 -3.055 2.287 8.363 1.00 0.00 C ATOM 670 C ASP A 39 -1.993 1.802 9.342 1.00 0.00 C ATOM 671 O ASP A 39 -1.949 2.254 10.486 1.00 0.00 O ATOM 672 CB ASP A 39 -2.384 2.926 7.140 1.00 0.00 C ATOM 673 CG ASP A 39 -1.457 4.066 7.520 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.959 5.109 7.991 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.229 3.915 7.347 1.00 0.00 O ATOM 0 HA ASP A 39 -3.653 1.437 8.033 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.819 2.166 6.600 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.151 3.296 6.460 1.00 0.00 H new ATOM 680 N THR A 40 -1.115 0.908 8.895 1.00 0.00 N ATOM 681 CA THR A 40 -0.050 0.404 9.748 1.00 0.00 C ATOM 682 C THR A 40 1.239 0.252 8.943 1.00 0.00 C ATOM 683 O THR A 40 1.232 0.359 7.711 1.00 0.00 O ATOM 684 CB THR A 40 -0.447 -0.932 10.389 1.00 0.00 C ATOM 685 OG1 THR A 40 0.675 -1.788 10.522 1.00 0.00 O ATOM 686 CG2 THR A 40 -1.508 -1.683 9.612 1.00 0.00 C ATOM 0 H THR A 40 -1.122 0.521 7.951 1.00 0.00 H new ATOM 0 HA THR A 40 0.119 1.123 10.550 1.00 0.00 H new ATOM 0 HB THR A 40 -0.854 -0.665 11.364 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.396 -2.632 10.935 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.740 -2.618 10.123 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.409 -1.073 9.544 1.00 0.00 H new ATOM 0 HG23 THR A 40 -1.140 -1.899 8.609 1.00 0.00 H new ATOM 694 N TRP A 41 2.346 0.019 9.641 1.00 0.00 N ATOM 695 CA TRP A 41 3.639 -0.125 8.996 1.00 0.00 C ATOM 696 C TRP A 41 4.183 -1.540 9.158 1.00 0.00 C ATOM 697 O TRP A 41 4.037 -2.174 10.204 1.00 0.00 O ATOM 698 CB TRP A 41 4.612 0.919 9.553 1.00 0.00 C ATOM 699 CG TRP A 41 4.056 2.308 9.451 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.011 2.831 10.163 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.491 3.343 8.563 1.00 0.00 C ATOM 702 NE1 TRP A 41 2.770 4.124 9.763 1.00 0.00 N ATOM 703 CE2 TRP A 41 3.669 4.461 8.788 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.496 3.431 7.598 1.00 0.00 C ATOM 705 CZ2 TRP A 41 3.820 5.654 8.083 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.645 4.616 6.896 1.00 0.00 C ATOM 707 CH2 TRP A 41 4.811 5.713 7.144 1.00 0.00 C ATOM 0 H TRP A 41 2.369 -0.074 10.657 1.00 0.00 H new ATOM 0 HA TRP A 41 3.520 0.048 7.926 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.832 0.691 10.596 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.555 0.864 9.009 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.457 2.305 10.927 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.040 4.733 10.133 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.145 2.591 7.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.177 6.501 8.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.417 4.695 6.145 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.954 6.624 6.582 1.00 0.00 H new ATOM 718 N GLU A 42 4.816 -2.010 8.097 1.00 0.00 N ATOM 719 CA GLU A 42 5.396 -3.330 8.045 1.00 0.00 C ATOM 720 C GLU A 42 6.718 -3.299 7.294 1.00 0.00 C ATOM 721 O GLU A 42 6.958 -2.399 6.498 1.00 0.00 O ATOM 722 CB GLU A 42 4.456 -4.286 7.315 1.00 0.00 C ATOM 723 CG GLU A 42 3.042 -3.759 7.111 1.00 0.00 C ATOM 724 CD GLU A 42 2.034 -4.870 6.894 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.248 -5.695 5.982 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.030 -4.915 7.638 1.00 0.00 O ATOM 0 H GLU A 42 4.940 -1.474 7.238 1.00 0.00 H new ATOM 0 HA GLU A 42 5.558 -3.668 9.068 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.885 -4.522 6.341 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.403 -5.220 7.875 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.748 -3.171 7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.028 -3.088 6.252 1.00 0.00 H new ATOM 733 N PRO A 43 7.574 -4.307 7.493 1.00 0.00 N ATOM 734 CA PRO A 43 8.836 -4.394 6.775 1.00 0.00 C ATOM 735 C PRO A 43 8.587 -4.779 5.319 1.00 0.00 C ATOM 736 O PRO A 43 7.462 -5.101 4.943 1.00 0.00 O ATOM 737 CB PRO A 43 9.628 -5.485 7.502 1.00 0.00 C ATOM 738 CG PRO A 43 8.763 -5.960 8.632 1.00 0.00 C ATOM 739 CD PRO A 43 7.366 -5.451 8.382 1.00 0.00 C ATOM 0 HA PRO A 43 9.374 -3.446 6.760 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.868 -6.306 6.826 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.574 -5.093 7.876 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.770 -7.049 8.688 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.141 -5.590 9.585 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.739 -6.212 7.917 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.875 -5.155 9.309 1.00 0.00 H new ATOM 747 N PRO A 44 9.629 -4.781 4.477 1.00 0.00 N ATOM 748 CA PRO A 44 9.502 -5.130 3.061 1.00 0.00 C ATOM 749 C PRO A 44 9.699 -6.610 2.792 1.00 0.00 C ATOM 750 O PRO A 44 9.034 -7.208 1.944 1.00 0.00 O ATOM 751 CB PRO A 44 10.646 -4.331 2.479 1.00 0.00 C ATOM 752 CG PRO A 44 11.715 -4.477 3.463 1.00 0.00 C ATOM 753 CD PRO A 44 11.032 -4.461 4.818 1.00 0.00 C ATOM 0 HA PRO A 44 8.515 -4.918 2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.946 -4.715 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.372 -3.285 2.339 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.262 -5.408 3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.438 -3.665 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.462 -5.197 5.497 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.119 -3.489 5.304 1.00 0.00 H new ATOM 761 N GLU A 45 10.647 -7.172 3.501 1.00 0.00 N ATOM 762 CA GLU A 45 10.996 -8.585 3.365 1.00 0.00 C ATOM 763 C GLU A 45 9.761 -9.489 3.417 1.00 0.00 C ATOM 764 O GLU A 45 9.726 -10.536 2.771 1.00 0.00 O ATOM 765 CB GLU A 45 11.986 -8.993 4.459 1.00 0.00 C ATOM 766 CG GLU A 45 13.342 -8.318 4.330 1.00 0.00 C ATOM 767 CD GLU A 45 14.439 -9.062 5.068 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.109 -9.921 5.914 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.626 -8.786 4.800 1.00 0.00 O ATOM 0 H GLU A 45 11.205 -6.671 4.192 1.00 0.00 H new ATOM 0 HA GLU A 45 11.459 -8.713 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 45 11.560 -8.752 5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.123 -10.074 4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.606 -8.242 3.275 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.275 -7.301 4.716 1.00 0.00 H new ATOM 776 N ASN A 46 8.751 -9.086 4.184 1.00 0.00 N ATOM 777 CA ASN A 46 7.531 -9.861 4.308 1.00 0.00 C ATOM 778 C ASN A 46 6.727 -9.814 3.016 1.00 0.00 C ATOM 779 O ASN A 46 5.931 -10.711 2.736 1.00 0.00 O ATOM 780 CB ASN A 46 6.665 -9.323 5.442 1.00 0.00 C ATOM 781 CG ASN A 46 7.445 -8.872 6.659 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.672 -8.970 6.710 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.719 -8.374 7.655 1.00 0.00 N ATOM 0 H ASN A 46 8.759 -8.224 4.728 1.00 0.00 H new ATOM 0 HA ASN A 46 7.817 -10.891 4.522 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.078 -8.484 5.069 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.959 -10.097 5.743 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.176 -8.053 8.508 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.705 -8.313 7.566 1.00 0.00 H new ATOM 790 N LEU A 47 6.925 -8.755 2.242 1.00 0.00 N ATOM 791 CA LEU A 47 6.200 -8.596 0.990 1.00 0.00 C ATOM 792 C LEU A 47 6.922 -9.305 -0.148 1.00 0.00 C ATOM 793 O LEU A 47 6.682 -9.011 -1.317 1.00 0.00 O ATOM 794 CB LEU A 47 6.046 -7.129 0.601 1.00 0.00 C ATOM 795 CG LEU A 47 6.361 -6.089 1.671 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.795 -4.816 0.999 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.172 -5.812 2.563 1.00 0.00 C ATOM 0 H LEU A 47 7.576 -8.000 2.457 1.00 0.00 H new ATOM 0 HA LEU A 47 5.215 -9.033 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.690 -6.937 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.019 -6.973 0.270 1.00 0.00 H new ATOM 0 HG LEU A 47 7.157 -6.482 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.023 -4.065 1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.684 -5.007 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.993 -4.452 0.356 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.443 -5.066 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.344 -5.438 1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.870 -6.732 3.063 1.00 0.00 H new ATOM 809 N SER A 48 7.816 -10.222 0.184 1.00 0.00 N ATOM 810 CA SER A 48 8.561 -10.943 -0.837 1.00 0.00 C ATOM 811 C SER A 48 7.609 -11.686 -1.765 1.00 0.00 C ATOM 812 O SER A 48 7.718 -11.594 -2.988 1.00 0.00 O ATOM 813 CB SER A 48 9.535 -11.928 -0.190 1.00 0.00 C ATOM 814 OG SER A 48 8.897 -12.685 0.823 1.00 0.00 O ATOM 0 H SER A 48 8.043 -10.484 1.143 1.00 0.00 H new ATOM 0 HA SER A 48 9.129 -10.220 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.938 -12.598 -0.950 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.379 -11.384 0.235 1.00 0.00 H new ATOM 0 HG SER A 48 8.987 -12.223 1.683 1.00 0.00 H new ATOM 820 N GLY A 49 6.687 -12.434 -1.173 1.00 0.00 N ATOM 821 CA GLY A 49 5.740 -13.196 -1.955 1.00 0.00 C ATOM 822 C GLY A 49 4.531 -12.393 -2.404 1.00 0.00 C ATOM 823 O GLY A 49 3.684 -12.919 -3.126 1.00 0.00 O ATOM 0 H GLY A 49 6.580 -12.525 -0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.246 -13.595 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.400 -14.049 -1.368 1.00 0.00 H new ATOM 827 N CYS A 50 4.426 -11.129 -1.980 1.00 0.00 N ATOM 828 CA CYS A 50 3.281 -10.308 -2.370 1.00 0.00 C ATOM 829 C CYS A 50 3.057 -10.395 -3.874 1.00 0.00 C ATOM 830 O CYS A 50 2.082 -10.998 -4.321 1.00 0.00 O ATOM 831 CB CYS A 50 3.483 -8.857 -1.922 1.00 0.00 C ATOM 832 SG CYS A 50 2.447 -8.379 -0.517 1.00 0.00 S ATOM 0 H CYS A 50 5.106 -10.662 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 50 2.389 -10.689 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.530 -8.710 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.271 -8.194 -2.761 1.00 0.00 H new ATOM 0 HG CYS A 50 2.684 -7.140 -0.205 1.00 0.00 H new ATOM 838 N SER A 51 3.962 -9.821 -4.657 1.00 0.00 N ATOM 839 CA SER A 51 3.895 -9.851 -6.121 1.00 0.00 C ATOM 840 C SER A 51 2.900 -8.849 -6.711 1.00 0.00 C ATOM 841 O SER A 51 3.302 -7.915 -7.413 1.00 0.00 O ATOM 842 CB SER A 51 3.575 -11.265 -6.619 1.00 0.00 C ATOM 843 OG SER A 51 2.177 -11.462 -6.754 1.00 0.00 O ATOM 0 H SER A 51 4.771 -9.316 -4.295 1.00 0.00 H new ATOM 0 HA SER A 51 4.883 -9.551 -6.471 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.062 -11.433 -7.580 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.982 -11.998 -5.923 1.00 0.00 H new ATOM 0 HG SER A 51 1.784 -11.631 -5.872 1.00 0.00 H new ATOM 849 N ALA A 52 1.619 -9.015 -6.417 1.00 0.00 N ATOM 850 CA ALA A 52 0.611 -8.098 -6.937 1.00 0.00 C ATOM 851 C ALA A 52 0.689 -6.773 -6.207 1.00 0.00 C ATOM 852 O ALA A 52 0.674 -5.705 -6.811 1.00 0.00 O ATOM 853 CB ALA A 52 -0.779 -8.702 -6.804 1.00 0.00 C ATOM 0 H ALA A 52 1.254 -9.765 -5.829 1.00 0.00 H new ATOM 0 HA ALA A 52 0.807 -7.925 -7.995 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.518 -8.004 -7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.826 -9.635 -7.366 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.990 -8.901 -5.753 1.00 0.00 H new ATOM 859 N VAL A 53 0.761 -6.873 -4.897 1.00 0.00 N ATOM 860 CA VAL A 53 0.831 -5.720 -4.018 1.00 0.00 C ATOM 861 C VAL A 53 2.050 -4.850 -4.325 1.00 0.00 C ATOM 862 O VAL A 53 1.923 -3.635 -4.540 1.00 0.00 O ATOM 863 CB VAL A 53 0.898 -6.238 -2.556 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.994 -5.124 -1.532 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.289 -7.138 -2.259 1.00 0.00 C ATOM 0 H VAL A 53 0.773 -7.766 -4.405 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.051 -5.098 -4.169 1.00 0.00 H new ATOM 0 HB VAL A 53 1.819 -6.814 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.037 -5.553 -0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.895 -4.538 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.119 -4.479 -1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.228 -7.493 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.214 -6.577 -2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.278 -7.990 -2.938 1.00 0.00 H new ATOM 875 N LEU A 54 3.229 -5.462 -4.364 1.00 0.00 N ATOM 876 CA LEU A 54 4.446 -4.720 -4.662 1.00 0.00 C ATOM 877 C LEU A 54 4.386 -4.164 -6.063 1.00 0.00 C ATOM 878 O LEU A 54 4.768 -3.023 -6.311 1.00 0.00 O ATOM 879 CB LEU A 54 5.688 -5.610 -4.559 1.00 0.00 C ATOM 880 CG LEU A 54 5.772 -6.505 -3.327 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.108 -7.235 -3.302 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.586 -5.681 -2.059 1.00 0.00 C ATOM 0 H LEU A 54 3.366 -6.458 -4.195 1.00 0.00 H new ATOM 0 HA LEU A 54 4.518 -3.915 -3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.731 -6.242 -5.446 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.571 -4.971 -4.580 1.00 0.00 H new ATOM 0 HG LEU A 54 4.973 -7.245 -3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.158 -7.871 -2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.204 -7.849 -4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.919 -6.508 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.649 -6.334 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.366 -4.922 -2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.610 -5.197 -2.080 1.00 0.00 H new ATOM 894 N ALA A 55 3.940 -5.000 -6.985 1.00 0.00 N ATOM 895 CA ALA A 55 3.868 -4.612 -8.374 1.00 0.00 C ATOM 896 C ALA A 55 2.956 -3.418 -8.612 1.00 0.00 C ATOM 897 O ALA A 55 3.244 -2.584 -9.489 1.00 0.00 O ATOM 898 CB ALA A 55 3.418 -5.789 -9.226 1.00 0.00 C ATOM 0 H ALA A 55 3.624 -5.950 -6.792 1.00 0.00 H new ATOM 0 HA ALA A 55 4.873 -4.306 -8.666 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.368 -5.483 -10.271 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.130 -6.607 -9.121 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.433 -6.121 -8.897 1.00 0.00 H new ATOM 904 N GLU A 56 1.850 -3.295 -7.865 1.00 0.00 N ATOM 905 CA GLU A 56 0.986 -2.187 -8.126 1.00 0.00 C ATOM 906 C GLU A 56 1.633 -0.957 -7.494 1.00 0.00 C ATOM 907 O GLU A 56 1.605 0.105 -8.078 1.00 0.00 O ATOM 908 CB GLU A 56 -0.453 -2.471 -7.662 1.00 0.00 C ATOM 909 CG GLU A 56 -0.922 -1.669 -6.497 1.00 0.00 C ATOM 910 CD GLU A 56 -2.211 -2.221 -5.913 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.388 -3.458 -5.933 1.00 0.00 O ATOM 912 OE2 GLU A 56 -3.044 -1.417 -5.443 1.00 0.00 O ATOM 0 H GLU A 56 1.561 -3.925 -7.117 1.00 0.00 H new ATOM 0 HA GLU A 56 0.875 -2.003 -9.195 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.128 -2.292 -8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.532 -3.528 -7.409 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.150 -1.659 -5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -1.077 -0.635 -6.806 1.00 0.00 H new ATOM 919 N TRP A 57 2.270 -1.115 -6.316 1.00 0.00 N ATOM 920 CA TRP A 57 2.965 0.018 -5.681 1.00 0.00 C ATOM 921 C TRP A 57 3.924 0.654 -6.681 1.00 0.00 C ATOM 922 O TRP A 57 3.819 1.839 -7.000 1.00 0.00 O ATOM 923 CB TRP A 57 3.781 -0.424 -4.446 1.00 0.00 C ATOM 924 CG TRP A 57 4.689 0.662 -3.887 1.00 0.00 C ATOM 925 CD1 TRP A 57 6.021 0.560 -3.570 1.00 0.00 C ATOM 926 CD2 TRP A 57 4.312 2.010 -3.557 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.490 1.763 -3.112 1.00 0.00 N ATOM 928 CE2 TRP A 57 5.461 2.666 -3.084 1.00 0.00 C ATOM 929 CE3 TRP A 57 3.113 2.725 -3.626 1.00 0.00 C ATOM 930 CZ2 TRP A 57 5.443 4.000 -2.685 1.00 0.00 C ATOM 931 CZ3 TRP A 57 3.098 4.045 -3.221 1.00 0.00 C ATOM 932 CH2 TRP A 57 4.258 4.670 -2.758 1.00 0.00 C ATOM 0 H TRP A 57 2.317 -1.992 -5.798 1.00 0.00 H new ATOM 0 HA TRP A 57 2.202 0.728 -5.361 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.093 -0.747 -3.665 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.388 -1.289 -4.714 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.613 -0.338 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.453 1.955 -2.836 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.213 2.253 -3.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 6.338 4.488 -2.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 2.174 4.603 -3.263 1.00 0.00 H new ATOM 0 HH2 TRP A 57 4.215 5.705 -2.452 1.00 0.00 H new ATOM 943 N LYS A 58 4.868 -0.154 -7.163 1.00 0.00 N ATOM 944 CA LYS A 58 5.868 0.318 -8.120 1.00 0.00 C ATOM 945 C LYS A 58 5.216 1.011 -9.311 1.00 0.00 C ATOM 946 O LYS A 58 5.550 2.151 -9.633 1.00 0.00 O ATOM 947 CB LYS A 58 6.790 -0.808 -8.612 1.00 0.00 C ATOM 948 CG LYS A 58 6.297 -2.196 -8.314 1.00 0.00 C ATOM 949 CD LYS A 58 6.831 -3.204 -9.323 1.00 0.00 C ATOM 950 CE LYS A 58 6.045 -3.170 -10.625 1.00 0.00 C ATOM 951 NZ LYS A 58 6.768 -3.857 -11.730 1.00 0.00 N ATOM 0 H LYS A 58 4.961 -1.137 -6.907 1.00 0.00 H new ATOM 0 HA LYS A 58 6.482 1.040 -7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.922 -0.707 -9.689 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.772 -0.680 -8.157 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.606 -2.486 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.207 -2.207 -8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.881 -2.993 -9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.784 -4.206 -8.896 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.075 -3.645 -10.476 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.853 -2.134 -10.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.295 -3.654 -12.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.749 -3.515 -11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.765 -4.883 -11.561 1.00 0.00 H new ATOM 965 N ARG A 59 4.293 0.320 -9.972 1.00 0.00 N ATOM 966 CA ARG A 59 3.617 0.886 -11.132 1.00 0.00 C ATOM 967 C ARG A 59 2.883 2.193 -10.807 1.00 0.00 C ATOM 968 O ARG A 59 2.663 3.028 -11.685 1.00 0.00 O ATOM 969 CB ARG A 59 2.649 -0.136 -11.686 1.00 0.00 C ATOM 970 CG ARG A 59 3.358 -1.342 -12.261 1.00 0.00 C ATOM 971 CD ARG A 59 4.262 -0.967 -13.427 1.00 0.00 C ATOM 972 NE ARG A 59 3.678 -1.332 -14.716 1.00 0.00 N ATOM 973 CZ ARG A 59 3.626 -2.578 -15.181 1.00 0.00 C ATOM 974 NH1 ARG A 59 4.114 -3.583 -14.466 1.00 0.00 N ATOM 975 NH2 ARG A 59 3.083 -2.819 -16.366 1.00 0.00 N ATOM 0 H ARG A 59 3.998 -0.625 -9.726 1.00 0.00 H new ATOM 0 HA ARG A 59 4.375 1.132 -11.876 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.971 -0.458 -10.895 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.038 0.327 -12.460 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.951 -1.820 -11.481 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.620 -2.072 -12.594 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.452 0.106 -13.407 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.225 -1.464 -13.312 1.00 0.00 H new ATOM 0 HE ARG A 59 3.287 -0.588 -15.294 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.533 -3.404 -13.553 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.071 -4.535 -14.829 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.706 -2.050 -16.920 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.042 -3.773 -16.724 1.00 0.00 H new ATOM 989 N ARG A 60 2.465 2.333 -9.554 1.00 0.00 N ATOM 990 CA ARG A 60 1.698 3.491 -9.097 1.00 0.00 C ATOM 991 C ARG A 60 2.566 4.668 -8.676 1.00 0.00 C ATOM 992 O ARG A 60 2.120 5.810 -8.724 1.00 0.00 O ATOM 993 CB ARG A 60 0.774 3.085 -7.943 1.00 0.00 C ATOM 994 CG ARG A 60 -0.700 3.101 -8.321 1.00 0.00 C ATOM 995 CD ARG A 60 -1.336 1.725 -8.182 1.00 0.00 C ATOM 996 NE ARG A 60 -0.788 0.763 -9.135 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.062 0.766 -10.438 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.864 1.688 -10.954 1.00 0.00 N ATOM 999 NH2 ARG A 60 -0.532 -0.158 -11.228 1.00 0.00 N ATOM 0 H ARG A 60 2.648 1.646 -8.823 1.00 0.00 H new ATOM 0 HA ARG A 60 1.111 3.829 -9.951 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.045 2.085 -7.604 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.934 3.761 -7.103 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -1.230 3.812 -7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.808 3.449 -9.348 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.182 1.357 -7.168 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.413 1.808 -8.331 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.157 0.045 -8.780 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.275 2.401 -10.352 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.069 1.684 -11.953 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.085 -0.870 -10.837 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.741 -0.157 -12.226 1.00 0.00 H new