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+ -97:sc= -0.0381 (180deg=-1.15) USER MOD Single : A 21 ASN : amide:sc= -0.0882 X(o=-0.088,f=-0.5) USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0243 (180deg=-0.267) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.339! USER MOD Single : A 46 ASN : amide:sc= -2.97! C(o=-3!,f=-2.9!) USER MOD Single : A 48 SER OG : rot -72:sc= 1.27 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.07 USER MOD Single : A 51 SER OG : rot -79:sc= 0.24! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.519 -1.721 -1.083 1.00 0.00 N ATOM 195 CA ARG A 12 -0.304 -2.276 -1.641 1.00 0.00 C ATOM 196 C ARG A 12 0.766 -1.190 -1.683 1.00 0.00 C ATOM 197 O ARG A 12 0.994 -0.551 -2.710 1.00 0.00 O ATOM 198 CB ARG A 12 -0.555 -2.870 -3.035 1.00 0.00 C ATOM 199 CG ARG A 12 -1.773 -3.784 -3.121 1.00 0.00 C ATOM 200 CD ARG A 12 -3.084 -3.009 -3.153 1.00 0.00 C ATOM 201 NE ARG A 12 -3.336 -2.367 -4.438 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.178 -1.347 -4.594 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.819 -0.841 -3.546 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.379 -0.827 -5.796 1.00 0.00 N ATOM 0 HA ARG A 12 0.043 -3.093 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.677 -2.054 -3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.328 -3.431 -3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.698 -4.401 -4.017 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.776 -4.461 -2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.906 -3.687 -2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.070 -2.250 -2.371 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.842 -2.717 -5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.667 -1.234 -2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.463 -0.060 -3.670 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.888 -1.208 -6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.025 -0.046 -5.912 1.00 0.00 H new ATOM 218 N ILE A 13 1.379 -0.964 -0.525 1.00 0.00 N ATOM 219 CA ILE A 13 2.398 0.062 -0.361 1.00 0.00 C ATOM 220 C ILE A 13 1.822 1.456 -0.576 1.00 0.00 C ATOM 221 O ILE A 13 1.805 1.970 -1.691 1.00 0.00 O ATOM 222 CB ILE A 13 3.591 -0.107 -1.310 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.901 -1.570 -1.597 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.817 0.569 -0.709 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.273 -2.359 -0.367 1.00 0.00 C ATOM 0 H ILE A 13 1.181 -1.489 0.327 1.00 0.00 H new ATOM 0 HA ILE A 13 2.751 -0.055 0.664 1.00 0.00 H new ATOM 0 HB ILE A 13 3.326 0.361 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.032 -2.032 -2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.719 -1.626 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.665 0.449 -1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.614 1.630 -0.566 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.050 0.112 0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.481 -3.392 -0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.160 -1.922 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.448 -2.334 0.344 1.00 0.00 H new ATOM 237 N VAL A 14 1.350 2.058 0.500 1.00 0.00 N ATOM 238 CA VAL A 14 0.781 3.399 0.432 1.00 0.00 C ATOM 239 C VAL A 14 1.854 4.449 0.724 1.00 0.00 C ATOM 240 O VAL A 14 1.687 5.627 0.407 1.00 0.00 O ATOM 241 CB VAL A 14 -0.435 3.566 1.389 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.482 2.449 2.403 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.435 4.901 2.120 1.00 0.00 C ATOM 0 H VAL A 14 1.348 1.644 1.432 1.00 0.00 H new ATOM 0 HA VAL A 14 0.412 3.549 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.321 3.531 0.755 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.341 2.589 3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.572 1.493 1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.433 2.457 2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.307 4.959 2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.472 4.988 2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.470 5.713 1.394 1.00 0.00 H new ATOM 253 N ASP A 15 2.957 4.011 1.325 1.00 0.00 N ATOM 254 CA ASP A 15 4.060 4.906 1.658 1.00 0.00 C ATOM 255 C ASP A 15 5.307 4.072 1.910 1.00 0.00 C ATOM 256 O ASP A 15 5.220 2.851 1.947 1.00 0.00 O ATOM 257 CB ASP A 15 3.717 5.747 2.890 1.00 0.00 C ATOM 258 CG ASP A 15 4.796 6.755 3.231 1.00 0.00 C ATOM 259 OD1 ASP A 15 5.060 7.648 2.398 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.379 6.651 4.331 1.00 0.00 O ATOM 0 H ASP A 15 3.110 3.039 1.592 1.00 0.00 H new ATOM 0 HA ASP A 15 4.239 5.590 0.829 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.778 6.272 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.560 5.087 3.743 1.00 0.00 H new ATOM 265 N GLU A 16 6.475 4.696 2.030 1.00 0.00 N ATOM 266 CA GLU A 16 7.689 3.919 2.231 1.00 0.00 C ATOM 267 C GLU A 16 8.756 4.687 3.011 1.00 0.00 C ATOM 268 O GLU A 16 8.889 5.905 2.893 1.00 0.00 O ATOM 269 CB GLU A 16 8.237 3.450 0.876 1.00 0.00 C ATOM 270 CG GLU A 16 7.639 4.192 -0.303 1.00 0.00 C ATOM 271 CD GLU A 16 7.902 5.684 -0.251 1.00 0.00 C ATOM 272 OE1 GLU A 16 9.056 6.091 -0.503 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.956 6.445 0.039 1.00 0.00 O ATOM 0 H GLU A 16 6.604 5.707 1.993 1.00 0.00 H new ATOM 0 HA GLU A 16 7.427 3.052 2.837 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.319 3.578 0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.041 2.384 0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.050 3.787 -1.228 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.563 4.018 -0.329 1.00 0.00 H new ATOM 280 N LYS A 17 9.535 3.932 3.779 1.00 0.00 N ATOM 281 CA LYS A 17 10.632 4.465 4.576 1.00 0.00 C ATOM 282 C LYS A 17 11.953 3.858 4.141 1.00 0.00 C ATOM 283 O LYS A 17 12.152 2.636 4.239 1.00 0.00 O ATOM 284 CB LYS A 17 10.471 4.159 6.054 1.00 0.00 C ATOM 285 CG LYS A 17 10.069 5.354 6.902 1.00 0.00 C ATOM 286 CD LYS A 17 8.843 5.068 7.748 1.00 0.00 C ATOM 287 CE LYS A 17 8.848 3.664 8.339 1.00 0.00 C ATOM 288 NZ LYS A 17 8.466 3.666 9.778 1.00 0.00 N ATOM 0 H LYS A 17 9.420 2.922 3.866 1.00 0.00 H new ATOM 0 HA LYS A 17 10.619 5.544 4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.721 3.377 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.411 3.759 6.434 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.899 5.633 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.870 6.207 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.787 5.797 8.556 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.948 5.198 7.139 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.157 3.033 7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.840 3.227 8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.324 3.656 10.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.913 4.521 9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.894 2.823 9.986 1.00 0.00 H new ATOM 302 N LEU A 18 12.855 4.714 3.701 1.00 0.00 N ATOM 303 CA LEU A 18 14.176 4.289 3.275 1.00 0.00 C ATOM 304 C LEU A 18 15.227 4.784 4.255 1.00 0.00 C ATOM 305 O LEU A 18 14.964 5.660 5.079 1.00 0.00 O ATOM 306 CB LEU A 18 14.503 4.820 1.877 1.00 0.00 C ATOM 307 CG LEU A 18 13.320 4.921 0.913 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.787 5.446 -0.435 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.640 3.568 0.753 1.00 0.00 C ATOM 0 H LEU A 18 12.695 5.719 3.629 1.00 0.00 H new ATOM 0 HA LEU A 18 14.182 3.199 3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.950 5.809 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.258 4.173 1.430 1.00 0.00 H new ATOM 0 HG LEU A 18 12.593 5.619 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.937 5.514 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.229 6.434 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.531 4.767 -0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.801 3.662 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.355 2.846 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.276 3.227 1.722 1.00 0.00 H new ATOM 321 N ASP A 19 16.415 4.210 4.163 1.00 0.00 N ATOM 322 CA ASP A 19 17.520 4.582 5.044 1.00 0.00 C ATOM 323 C ASP A 19 18.476 5.566 4.357 1.00 0.00 C ATOM 324 O ASP A 19 18.190 6.068 3.270 1.00 0.00 O ATOM 325 CB ASP A 19 18.274 3.323 5.483 1.00 0.00 C ATOM 326 CG ASP A 19 18.934 2.603 4.321 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.824 3.094 3.176 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.558 1.547 4.555 1.00 0.00 O ATOM 0 H ASP A 19 16.644 3.482 3.486 1.00 0.00 H new ATOM 0 HA ASP A 19 17.108 5.081 5.921 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.034 3.596 6.215 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.581 2.644 5.980 1.00 0.00 H new ATOM 333 N ARG A 20 19.624 5.808 4.989 1.00 0.00 N ATOM 334 CA ARG A 20 20.643 6.709 4.436 1.00 0.00 C ATOM 335 C ARG A 20 21.328 6.081 3.214 1.00 0.00 C ATOM 336 O ARG A 20 22.163 6.706 2.560 1.00 0.00 O ATOM 337 CB ARG A 20 21.693 7.042 5.500 1.00 0.00 C ATOM 338 CG ARG A 20 22.184 5.826 6.279 1.00 0.00 C ATOM 339 CD ARG A 20 21.921 5.957 7.776 1.00 0.00 C ATOM 340 NE ARG A 20 20.652 6.623 8.067 1.00 0.00 N ATOM 341 CZ ARG A 20 20.379 7.227 9.222 1.00 0.00 C ATOM 342 NH1 ARG A 20 21.261 7.211 10.213 1.00 0.00 N ATOM 343 NH2 ARG A 20 19.216 7.841 9.392 1.00 0.00 N ATOM 0 H ARG A 20 19.875 5.393 5.886 1.00 0.00 H new ATOM 0 HA ARG A 20 20.144 7.626 4.122 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.545 7.522 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.272 7.765 6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.689 4.931 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.253 5.695 6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.919 4.966 8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.735 6.517 8.237 1.00 0.00 H new ATOM 0 HE ARG A 20 19.934 6.625 7.343 1.00 0.00 H new ATOM 0 HH11 ARG A 20 22.155 6.734 10.093 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.046 7.676 11.095 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.529 7.851 8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 20 19.008 8.303 10.277 1.00 0.00 H new ATOM 357 N ASN A 21 20.962 4.835 2.933 1.00 0.00 N ATOM 358 CA ASN A 21 21.516 4.090 1.813 1.00 0.00 C ATOM 359 C ASN A 21 20.576 4.132 0.618 1.00 0.00 C ATOM 360 O ASN A 21 20.936 3.714 -0.483 1.00 0.00 O ATOM 361 CB ASN A 21 21.749 2.635 2.221 1.00 0.00 C ATOM 362 CG ASN A 21 23.192 2.341 2.559 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.112 2.803 1.884 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.396 1.567 3.617 1.00 0.00 N ATOM 0 H ASN A 21 20.273 4.315 3.476 1.00 0.00 H new ATOM 0 HA ASN A 21 22.463 4.551 1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.125 2.401 3.083 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.431 1.980 1.410 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.347 1.332 3.901 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.602 1.207 4.146 1.00 0.00 H new ATOM 371 N GLY A 22 19.363 4.614 0.847 1.00 0.00 N ATOM 372 CA GLY A 22 18.385 4.666 -0.207 1.00 0.00 C ATOM 373 C GLY A 22 17.703 3.327 -0.376 1.00 0.00 C ATOM 374 O GLY A 22 16.946 3.111 -1.323 1.00 0.00 O ATOM 0 H GLY A 22 19.043 4.970 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.642 5.431 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.866 4.954 -1.142 1.00 0.00 H new ATOM 378 N ALA A 23 17.967 2.431 0.571 1.00 0.00 N ATOM 379 CA ALA A 23 17.387 1.112 0.576 1.00 0.00 C ATOM 380 C ALA A 23 16.081 1.148 1.340 1.00 0.00 C ATOM 381 O ALA A 23 15.848 2.046 2.145 1.00 0.00 O ATOM 382 CB ALA A 23 18.354 0.116 1.196 1.00 0.00 C ATOM 0 H ALA A 23 18.594 2.611 1.356 1.00 0.00 H new ATOM 0 HA ALA A 23 17.189 0.792 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.904 -0.877 1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.278 0.097 0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.574 0.413 2.221 1.00 0.00 H new ATOM 388 N VAL A 24 15.216 0.202 1.058 1.00 0.00 N ATOM 389 CA VAL A 24 13.911 0.165 1.695 1.00 0.00 C ATOM 390 C VAL A 24 13.917 -0.660 2.976 1.00 0.00 C ATOM 391 O VAL A 24 14.057 -1.880 2.943 1.00 0.00 O ATOM 392 CB VAL A 24 12.863 -0.390 0.723 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.461 -0.132 1.245 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.062 0.229 -0.656 1.00 0.00 C ATOM 0 H VAL A 24 15.387 -0.553 0.394 1.00 0.00 H new ATOM 0 HA VAL A 24 13.656 1.190 1.965 1.00 0.00 H new ATOM 0 HB VAL A 24 12.989 -1.469 0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.731 -0.533 0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.338 -0.619 2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.306 0.941 1.356 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.316 -0.168 -1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.954 1.311 -0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.059 -0.014 -1.023 1.00 0.00 H new ATOM 404 N LYS A 25 13.773 0.023 4.107 1.00 0.00 N ATOM 405 CA LYS A 25 13.768 -0.639 5.404 1.00 0.00 C ATOM 406 C LYS A 25 12.348 -0.930 5.881 1.00 0.00 C ATOM 407 O LYS A 25 12.128 -1.878 6.635 1.00 0.00 O ATOM 408 CB LYS A 25 14.492 0.213 6.448 1.00 0.00 C ATOM 409 CG LYS A 25 15.998 0.282 6.239 1.00 0.00 C ATOM 410 CD LYS A 25 16.672 -1.033 6.603 1.00 0.00 C ATOM 411 CE LYS A 25 18.179 -0.876 6.716 1.00 0.00 C ATOM 412 NZ LYS A 25 18.566 -0.044 7.889 1.00 0.00 N ATOM 0 H LYS A 25 13.658 1.036 4.150 1.00 0.00 H new ATOM 0 HA LYS A 25 14.292 -1.587 5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.084 1.223 6.427 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.289 -0.192 7.439 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.211 0.526 5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.414 1.086 6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.272 -1.398 7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.439 -1.783 5.847 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.641 -1.860 6.801 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.566 -0.420 5.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.573 -0.192 8.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.402 0.960 7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.993 -0.318 8.713 1.00 0.00 H new ATOM 426 N LEU A 26 11.381 -0.115 5.455 1.00 0.00 N ATOM 427 CA LEU A 26 9.995 -0.318 5.885 1.00 0.00 C ATOM 428 C LEU A 26 8.999 0.237 4.882 1.00 0.00 C ATOM 429 O LEU A 26 9.329 1.114 4.104 1.00 0.00 O ATOM 430 CB LEU A 26 9.768 0.396 7.219 1.00 0.00 C ATOM 431 CG LEU A 26 9.680 -0.500 8.447 1.00 0.00 C ATOM 432 CD1 LEU A 26 9.952 0.316 9.703 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.315 -1.167 8.523 1.00 0.00 C ATOM 0 H LEU A 26 11.526 0.675 4.826 1.00 0.00 H new ATOM 0 HA LEU A 26 9.838 -1.393 5.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.579 1.108 7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.846 0.973 7.148 1.00 0.00 H new ATOM 0 HG LEU A 26 10.434 -1.283 8.369 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.888 -0.331 10.578 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.950 0.750 9.646 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.213 1.113 9.786 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.270 -1.804 9.407 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.540 -0.403 8.586 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.156 -1.773 7.631 1.00 0.00 H new ATOM 445 N TYR A 27 7.766 -0.262 4.916 1.00 0.00 N ATOM 446 CA TYR A 27 6.712 0.228 4.023 1.00 0.00 C ATOM 447 C TYR A 27 5.445 0.493 4.823 1.00 0.00 C ATOM 448 O TYR A 27 5.155 -0.203 5.794 1.00 0.00 O ATOM 449 CB TYR A 27 6.347 -0.778 2.920 1.00 0.00 C ATOM 450 CG TYR A 27 7.346 -0.907 1.797 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.491 0.094 0.854 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.119 -2.043 1.673 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.386 -0.033 -0.187 1.00 0.00 C ATOM 454 CE2 TYR A 27 9.017 -2.188 0.642 1.00 0.00 C ATOM 455 CZ TYR A 27 9.150 -1.179 -0.289 1.00 0.00 C ATOM 456 OH TYR A 27 10.050 -1.314 -1.321 1.00 0.00 O ATOM 0 H TYR A 27 7.470 -1.004 5.550 1.00 0.00 H new ATOM 0 HA TYR A 27 7.102 1.134 3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.213 -1.758 3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.385 -0.491 2.495 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.893 0.990 0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.017 -2.835 2.401 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.489 0.757 -0.916 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.613 -3.085 0.562 1.00 0.00 H new ATOM 0 HH TYR A 27 10.507 -2.178 -1.246 1.00 0.00 H new ATOM 466 N ARG A 28 4.684 1.476 4.384 1.00 0.00 N ATOM 467 CA ARG A 28 3.424 1.823 5.018 1.00 0.00 C ATOM 468 C ARG A 28 2.277 1.304 4.189 1.00 0.00 C ATOM 469 O ARG A 28 2.190 1.608 2.987 1.00 0.00 O ATOM 470 CB ARG A 28 3.246 3.334 5.141 1.00 0.00 C ATOM 471 CG ARG A 28 1.859 3.745 5.621 1.00 0.00 C ATOM 472 CD ARG A 28 1.739 5.250 5.778 1.00 0.00 C ATOM 473 NE ARG A 28 0.588 5.776 5.047 1.00 0.00 N ATOM 474 CZ ARG A 28 0.281 7.068 4.965 1.00 0.00 C ATOM 475 NH1 ARG A 28 1.025 7.976 5.583 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.777 7.453 4.262 1.00 0.00 N ATOM 0 H ARG A 28 4.920 2.057 3.579 1.00 0.00 H new ATOM 0 HA ARG A 28 3.435 1.377 6.012 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.992 3.725 5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.438 3.795 4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.110 3.393 4.912 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.647 3.262 6.575 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.645 5.500 6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.650 5.728 5.417 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.019 5.110 4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.838 7.685 6.125 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.784 8.965 5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.353 6.759 3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.014 8.443 4.198 1.00 0.00 H new ATOM 490 N ILE A 29 1.408 0.532 4.838 1.00 0.00 N ATOM 491 CA ILE A 29 0.241 -0.040 4.191 1.00 0.00 C ATOM 492 C ILE A 29 -1.021 0.516 4.855 1.00 0.00 C ATOM 493 O ILE A 29 -1.042 0.712 6.071 1.00 0.00 O ATOM 494 CB ILE A 29 0.289 -1.583 4.279 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.682 -2.065 3.829 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.818 -2.210 3.445 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.689 -3.339 3.006 1.00 0.00 C ATOM 0 H ILE A 29 1.497 0.289 5.825 1.00 0.00 H new ATOM 0 HA ILE A 29 0.229 0.231 3.135 1.00 0.00 H new ATOM 0 HB ILE A 29 0.122 -1.897 5.310 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.153 -1.273 3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.299 -2.220 4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.762 -3.296 3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.787 -1.869 3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.699 -1.915 2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.715 -3.594 2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.253 -4.151 3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.104 -3.189 2.098 1.00 0.00 H new ATOM 509 N ARG A 30 -2.058 0.790 4.061 1.00 0.00 N ATOM 510 CA ARG A 30 -3.306 1.348 4.590 1.00 0.00 C ATOM 511 C ARG A 30 -4.518 0.692 3.929 1.00 0.00 C ATOM 512 O ARG A 30 -4.771 0.892 2.742 1.00 0.00 O ATOM 513 CB ARG A 30 -3.342 2.865 4.389 1.00 0.00 C ATOM 514 CG ARG A 30 -2.261 3.599 5.170 1.00 0.00 C ATOM 515 CD ARG A 30 -2.676 5.024 5.496 1.00 0.00 C ATOM 516 NE ARG A 30 -3.329 5.123 6.801 1.00 0.00 N ATOM 517 CZ ARG A 30 -2.696 4.965 7.961 1.00 0.00 C ATOM 518 NH1 ARG A 30 -1.397 4.698 7.987 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.366 5.078 9.101 1.00 0.00 N ATOM 0 H ARG A 30 -2.060 0.636 3.053 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.346 1.139 5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.229 3.087 3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.319 3.242 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.050 3.061 6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.338 3.612 4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.798 5.669 5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.353 5.389 4.724 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.329 5.325 6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.876 4.612 7.114 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.919 4.578 8.880 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.365 5.286 9.087 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.882 4.957 9.991 1.00 0.00 H new ATOM 668 N ASP A 39 -4.379 0.987 10.350 1.00 0.00 N ATOM 669 CA ASP A 39 -3.441 0.301 9.465 1.00 0.00 C ATOM 670 C ASP A 39 -2.074 0.213 10.129 1.00 0.00 C ATOM 671 O ASP A 39 -1.899 0.710 11.243 1.00 0.00 O ATOM 672 CB ASP A 39 -3.334 1.044 8.132 1.00 0.00 C ATOM 673 CG ASP A 39 -4.685 1.530 7.631 1.00 0.00 C ATOM 674 OD1 ASP A 39 -5.638 0.723 7.623 1.00 0.00 O ATOM 675 OD2 ASP A 39 -4.787 2.715 7.250 1.00 0.00 O ATOM 0 HA ASP A 39 -3.807 -0.708 9.273 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.664 1.896 8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.888 0.386 7.387 1.00 0.00 H new ATOM 680 N THR A 40 -1.093 -0.392 9.458 1.00 0.00 N ATOM 681 CA THR A 40 0.239 -0.508 10.039 1.00 0.00 C ATOM 682 C THR A 40 1.338 -0.554 8.972 1.00 0.00 C ATOM 683 O THR A 40 1.086 -0.409 7.766 1.00 0.00 O ATOM 684 CB THR A 40 0.316 -1.760 10.916 1.00 0.00 C ATOM 685 OG1 THR A 40 1.658 -2.081 11.234 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.307 -2.975 10.270 1.00 0.00 C ATOM 0 H THR A 40 -1.195 -0.801 8.529 1.00 0.00 H new ATOM 0 HA THR A 40 0.409 0.383 10.644 1.00 0.00 H new ATOM 0 HB THR A 40 -0.247 -1.513 11.816 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.678 -2.884 11.796 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.220 -3.829 10.942 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.360 -2.779 10.066 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.209 -3.195 9.335 1.00 0.00 H new ATOM 694 N TRP A 41 2.569 -0.745 9.442 1.00 0.00 N ATOM 695 CA TRP A 41 3.734 -0.809 8.584 1.00 0.00 C ATOM 696 C TRP A 41 4.313 -2.220 8.572 1.00 0.00 C ATOM 697 O TRP A 41 4.231 -2.955 9.555 1.00 0.00 O ATOM 698 CB TRP A 41 4.806 0.178 9.066 1.00 0.00 C ATOM 699 CG TRP A 41 4.299 1.577 9.218 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.330 2.010 10.073 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.733 2.726 8.487 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.121 3.357 9.910 1.00 0.00 N ATOM 703 CE2 TRP A 41 3.975 3.824 8.944 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.684 2.932 7.486 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.148 5.108 8.432 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.852 4.205 6.979 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.088 5.279 7.453 1.00 0.00 C ATOM 0 H TRP A 41 2.780 -0.859 10.433 1.00 0.00 H new ATOM 0 HA TRP A 41 3.426 -0.541 7.573 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.200 -0.164 10.023 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.636 0.175 8.360 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.803 1.384 10.777 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.442 3.919 10.423 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.278 2.110 7.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.561 5.939 8.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.585 4.376 6.204 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.244 6.263 7.037 1.00 0.00 H new ATOM 718 N GLU A 42 4.919 -2.563 7.456 1.00 0.00 N ATOM 719 CA GLU A 42 5.545 -3.844 7.262 1.00 0.00 C ATOM 720 C GLU A 42 6.798 -3.673 6.415 1.00 0.00 C ATOM 721 O GLU A 42 6.792 -2.916 5.451 1.00 0.00 O ATOM 722 CB GLU A 42 4.592 -4.809 6.563 1.00 0.00 C ATOM 723 CG GLU A 42 3.139 -4.362 6.538 1.00 0.00 C ATOM 724 CD GLU A 42 2.189 -5.496 6.215 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.243 -6.010 5.079 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.391 -5.869 7.099 1.00 0.00 O ATOM 0 H GLU A 42 4.989 -1.946 6.647 1.00 0.00 H new ATOM 0 HA GLU A 42 5.807 -4.254 8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.931 -4.953 5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.651 -5.778 7.058 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.876 -3.937 7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.019 -3.570 5.799 1.00 0.00 H new ATOM 733 N PRO A 43 7.889 -4.374 6.744 1.00 0.00 N ATOM 734 CA PRO A 43 9.118 -4.275 5.966 1.00 0.00 C ATOM 735 C PRO A 43 8.872 -4.600 4.492 1.00 0.00 C ATOM 736 O PRO A 43 7.758 -4.945 4.106 1.00 0.00 O ATOM 737 CB PRO A 43 10.059 -5.304 6.592 1.00 0.00 C ATOM 738 CG PRO A 43 9.457 -5.680 7.909 1.00 0.00 C ATOM 739 CD PRO A 43 7.996 -5.312 7.868 1.00 0.00 C ATOM 0 HA PRO A 43 9.529 -3.266 5.988 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.163 -6.178 5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.057 -4.887 6.726 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.577 -6.748 8.093 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.960 -5.157 8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.369 -6.190 7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.676 -4.851 8.802 1.00 0.00 H new ATOM 747 N PRO A 44 9.919 -4.543 3.657 1.00 0.00 N ATOM 748 CA PRO A 44 9.819 -4.845 2.229 1.00 0.00 C ATOM 749 C PRO A 44 9.989 -6.323 1.941 1.00 0.00 C ATOM 750 O PRO A 44 9.287 -6.908 1.114 1.00 0.00 O ATOM 751 CB PRO A 44 10.992 -4.058 1.678 1.00 0.00 C ATOM 752 CG PRO A 44 12.025 -4.198 2.697 1.00 0.00 C ATOM 753 CD PRO A 44 11.308 -4.218 4.032 1.00 0.00 C ATOM 0 HA PRO A 44 8.850 -4.591 1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.323 -4.455 0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.730 -3.012 1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.595 -5.115 2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.733 -3.371 2.649 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.729 -4.964 4.705 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.374 -3.256 4.540 1.00 0.00 H new ATOM 761 N GLU A 45 10.963 -6.901 2.605 1.00 0.00 N ATOM 762 CA GLU A 45 11.280 -8.314 2.439 1.00 0.00 C ATOM 763 C GLU A 45 10.032 -9.173 2.632 1.00 0.00 C ATOM 764 O GLU A 45 9.871 -10.208 1.983 1.00 0.00 O ATOM 765 CB GLU A 45 12.370 -8.729 3.426 1.00 0.00 C ATOM 766 CG GLU A 45 13.756 -8.239 3.037 1.00 0.00 C ATOM 767 CD GLU A 45 14.686 -8.105 4.228 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.390 -8.703 5.283 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.710 -7.401 4.104 1.00 0.00 O ATOM 0 H GLU A 45 11.560 -6.414 3.274 1.00 0.00 H new ATOM 0 HA GLU A 45 11.648 -8.469 1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.121 -8.343 4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.385 -9.816 3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.192 -8.931 2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.669 -7.273 2.539 1.00 0.00 H new ATOM 776 N ASN A 46 9.142 -8.728 3.517 1.00 0.00 N ATOM 777 CA ASN A 46 7.906 -9.434 3.782 1.00 0.00 C ATOM 778 C ASN A 46 7.026 -9.448 2.540 1.00 0.00 C ATOM 779 O ASN A 46 6.257 -10.383 2.314 1.00 0.00 O ATOM 780 CB ASN A 46 7.153 -8.739 4.908 1.00 0.00 C ATOM 781 CG ASN A 46 7.861 -8.801 6.242 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.965 -9.333 6.355 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.213 -8.255 7.266 1.00 0.00 N ATOM 0 H ASN A 46 9.262 -7.875 4.062 1.00 0.00 H new ATOM 0 HA ASN A 46 8.146 -10.459 4.066 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.997 -7.695 4.638 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.167 -9.193 5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.630 -8.265 8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.299 -7.826 7.121 1.00 0.00 H new ATOM 790 N LEU A 47 7.132 -8.381 1.755 1.00 0.00 N ATOM 791 CA LEU A 47 6.340 -8.231 0.542 1.00 0.00 C ATOM 792 C LEU A 47 6.717 -9.264 -0.510 1.00 0.00 C ATOM 793 O LEU A 47 5.964 -9.489 -1.456 1.00 0.00 O ATOM 794 CB LEU A 47 6.488 -6.827 -0.039 1.00 0.00 C ATOM 795 CG LEU A 47 6.742 -5.712 0.977 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.981 -4.404 0.264 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.584 -5.576 1.946 1.00 0.00 C ATOM 0 H LEU A 47 7.764 -7.602 1.940 1.00 0.00 H new ATOM 0 HA LEU A 47 5.299 -8.393 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.310 -6.835 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.582 -6.587 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 47 7.631 -5.974 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.161 -3.618 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.850 -4.498 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.105 -4.150 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.795 -4.776 2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.674 -5.341 1.394 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.450 -6.513 2.486 1.00 0.00 H new ATOM 809 N SER A 48 7.900 -9.866 -0.384 1.00 0.00 N ATOM 810 CA SER A 48 8.344 -10.855 -1.362 1.00 0.00 C ATOM 811 C SER A 48 7.177 -11.746 -1.780 1.00 0.00 C ATOM 812 O SER A 48 6.768 -11.750 -2.941 1.00 0.00 O ATOM 813 CB SER A 48 9.485 -11.698 -0.786 1.00 0.00 C ATOM 814 OG SER A 48 9.142 -12.224 0.484 1.00 0.00 O ATOM 0 H SER A 48 8.558 -9.689 0.375 1.00 0.00 H new ATOM 0 HA SER A 48 8.714 -10.333 -2.245 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.719 -12.514 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.384 -11.088 -0.699 1.00 0.00 H new ATOM 0 HG SER A 48 9.148 -11.504 1.149 1.00 0.00 H new ATOM 820 N GLY A 49 6.640 -12.490 -0.822 1.00 0.00 N ATOM 821 CA GLY A 49 5.520 -13.360 -1.107 1.00 0.00 C ATOM 822 C GLY A 49 4.307 -12.603 -1.618 1.00 0.00 C ATOM 823 O GLY A 49 3.466 -13.173 -2.313 1.00 0.00 O ATOM 0 H GLY A 49 6.961 -12.505 0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.820 -14.101 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.249 -13.905 -0.203 1.00 0.00 H new ATOM 827 N CYS A 50 4.199 -11.322 -1.261 1.00 0.00 N ATOM 828 CA CYS A 50 3.065 -10.507 -1.690 1.00 0.00 C ATOM 829 C CYS A 50 2.852 -10.602 -3.197 1.00 0.00 C ATOM 830 O CYS A 50 1.851 -11.157 -3.648 1.00 0.00 O ATOM 831 CB CYS A 50 3.229 -9.045 -1.245 1.00 0.00 C ATOM 832 SG CYS A 50 1.973 -8.499 -0.069 1.00 0.00 S ATOM 0 H CYS A 50 4.878 -10.831 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 50 2.174 -10.904 -1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.214 -8.920 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.196 -8.401 -2.124 1.00 0.00 H new ATOM 0 HG CYS A 50 2.190 -7.258 0.252 1.00 0.00 H new ATOM 838 N SER A 51 3.784 -10.067 -3.977 1.00 0.00 N ATOM 839 CA SER A 51 3.720 -10.091 -5.445 1.00 0.00 C ATOM 840 C SER A 51 2.761 -9.045 -6.008 1.00 0.00 C ATOM 841 O SER A 51 3.187 -8.113 -6.697 1.00 0.00 O ATOM 842 CB SER A 51 3.332 -11.484 -5.954 1.00 0.00 C ATOM 843 OG SER A 51 1.925 -11.616 -6.085 1.00 0.00 O ATOM 0 H SER A 51 4.614 -9.599 -3.612 1.00 0.00 H new ATOM 0 HA SER A 51 4.720 -9.844 -5.801 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.807 -11.666 -6.918 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.707 -12.242 -5.266 1.00 0.00 H new ATOM 0 HG SER A 51 1.529 -11.786 -5.205 1.00 0.00 H new ATOM 849 N ALA A 52 1.476 -9.179 -5.716 1.00 0.00 N ATOM 850 CA ALA A 52 0.499 -8.228 -6.217 1.00 0.00 C ATOM 851 C ALA A 52 0.746 -6.852 -5.630 1.00 0.00 C ATOM 852 O ALA A 52 0.869 -5.858 -6.356 1.00 0.00 O ATOM 853 CB ALA A 52 -0.905 -8.710 -5.894 1.00 0.00 C ATOM 0 H ALA A 52 1.090 -9.928 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 52 0.601 -8.154 -7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.632 -7.992 -6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.074 -9.679 -6.363 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.018 -8.805 -4.814 1.00 0.00 H new ATOM 859 N VAL A 53 0.812 -6.797 -4.307 1.00 0.00 N ATOM 860 CA VAL A 53 1.039 -5.542 -3.617 1.00 0.00 C ATOM 861 C VAL A 53 2.207 -4.781 -4.242 1.00 0.00 C ATOM 862 O VAL A 53 2.084 -3.602 -4.621 1.00 0.00 O ATOM 863 CB VAL A 53 1.302 -5.765 -2.108 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.930 -4.532 -1.472 1.00 0.00 C ATOM 865 CG2 VAL A 53 0.010 -6.133 -1.394 1.00 0.00 C ATOM 0 H VAL A 53 0.711 -7.606 -3.694 1.00 0.00 H new ATOM 0 HA VAL A 53 0.132 -4.946 -3.722 1.00 0.00 H new ATOM 0 HB VAL A 53 2.006 -6.591 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.103 -4.718 -0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.879 -4.313 -1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.258 -3.681 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.211 -6.287 -0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.714 -5.327 -1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.394 -7.050 -1.823 1.00 0.00 H new ATOM 875 N LEU A 54 3.335 -5.465 -4.374 1.00 0.00 N ATOM 876 CA LEU A 54 4.507 -4.858 -4.973 1.00 0.00 C ATOM 877 C LEU A 54 4.166 -4.355 -6.355 1.00 0.00 C ATOM 878 O LEU A 54 4.613 -3.293 -6.759 1.00 0.00 O ATOM 879 CB LEU A 54 5.668 -5.852 -5.059 1.00 0.00 C ATOM 880 CG LEU A 54 6.167 -6.393 -3.721 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.441 -7.200 -3.912 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.399 -5.248 -2.747 1.00 0.00 C ATOM 0 H LEU A 54 3.460 -6.432 -4.076 1.00 0.00 H new ATOM 0 HA LEU A 54 4.819 -4.026 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.359 -6.693 -5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.501 -5.369 -5.570 1.00 0.00 H new ATOM 0 HG LEU A 54 5.406 -7.054 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.781 -7.577 -2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.244 -8.038 -4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.213 -6.564 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.755 -5.645 -1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.145 -4.567 -3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.464 -4.710 -2.588 1.00 0.00 H new ATOM 894 N ALA A 55 3.372 -5.130 -7.081 1.00 0.00 N ATOM 895 CA ALA A 55 2.984 -4.751 -8.428 1.00 0.00 C ATOM 896 C ALA A 55 2.282 -3.396 -8.465 1.00 0.00 C ATOM 897 O ALA A 55 2.613 -2.561 -9.324 1.00 0.00 O ATOM 898 CB ALA A 55 2.104 -5.823 -9.057 1.00 0.00 C ATOM 0 H ALA A 55 2.987 -6.019 -6.761 1.00 0.00 H new ATOM 0 HA ALA A 55 3.900 -4.659 -9.011 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.825 -5.519 -10.066 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.652 -6.764 -9.100 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.204 -5.954 -8.456 1.00 0.00 H new ATOM 904 N GLU A 56 1.321 -3.139 -7.558 1.00 0.00 N ATOM 905 CA GLU A 56 0.658 -1.858 -7.598 1.00 0.00 C ATOM 906 C GLU A 56 1.688 -0.789 -7.332 1.00 0.00 C ATOM 907 O GLU A 56 1.740 0.201 -8.025 1.00 0.00 O ATOM 908 CB GLU A 56 -0.477 -1.748 -6.574 1.00 0.00 C ATOM 909 CG GLU A 56 -0.139 -0.847 -5.400 1.00 0.00 C ATOM 910 CD GLU A 56 -1.363 -0.179 -4.793 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.183 0.360 -5.563 1.00 0.00 O ATOM 912 OE2 GLU A 56 -1.491 -0.180 -3.549 1.00 0.00 O ATOM 0 H GLU A 56 1.009 -3.779 -6.827 1.00 0.00 H new ATOM 0 HA GLU A 56 0.205 -1.737 -8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.370 -1.367 -7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.719 -2.743 -6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.366 -1.433 -4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.562 -0.079 -5.728 1.00 0.00 H new ATOM 919 N TRP A 57 2.498 -0.996 -6.298 1.00 0.00 N ATOM 920 CA TRP A 57 3.507 -0.008 -5.933 1.00 0.00 C ATOM 921 C TRP A 57 4.401 0.354 -7.122 1.00 0.00 C ATOM 922 O TRP A 57 4.458 1.518 -7.516 1.00 0.00 O ATOM 923 CB TRP A 57 4.330 -0.483 -4.729 1.00 0.00 C ATOM 924 CG TRP A 57 5.001 0.636 -3.979 1.00 0.00 C ATOM 925 CD1 TRP A 57 6.269 0.634 -3.481 1.00 0.00 C ATOM 926 CD2 TRP A 57 4.443 1.921 -3.642 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.533 1.821 -2.865 1.00 0.00 N ATOM 928 CE2 TRP A 57 5.434 2.631 -2.951 1.00 0.00 C ATOM 929 CE3 TRP A 57 3.205 2.541 -3.857 1.00 0.00 C ATOM 930 CZ2 TRP A 57 5.233 3.924 -2.477 1.00 0.00 C ATOM 931 CZ3 TRP A 57 3.009 3.821 -3.381 1.00 0.00 C ATOM 932 CH2 TRP A 57 4.021 4.501 -2.701 1.00 0.00 C ATOM 0 H TRP A 57 2.477 -1.826 -5.706 1.00 0.00 H new ATOM 0 HA TRP A 57 2.986 0.903 -5.639 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.678 -1.027 -4.046 1.00 0.00 H new ATOM 0 HB3 TRP A 57 5.089 -1.185 -5.073 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.964 -0.189 -3.562 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.413 2.067 -2.411 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.417 2.026 -4.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 6.013 4.452 -1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 2.056 4.305 -3.537 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.839 5.504 -2.346 1.00 0.00 H new ATOM 943 N LYS A 58 5.093 -0.626 -7.697 1.00 0.00 N ATOM 944 CA LYS A 58 5.974 -0.356 -8.837 1.00 0.00 C ATOM 945 C LYS A 58 5.263 0.450 -9.923 1.00 0.00 C ATOM 946 O LYS A 58 5.738 1.506 -10.336 1.00 0.00 O ATOM 947 CB LYS A 58 6.547 -1.639 -9.454 1.00 0.00 C ATOM 948 CG LYS A 58 5.839 -2.900 -9.052 1.00 0.00 C ATOM 949 CD LYS A 58 5.902 -3.946 -10.154 1.00 0.00 C ATOM 950 CE LYS A 58 6.220 -5.320 -9.595 1.00 0.00 C ATOM 951 NZ LYS A 58 7.225 -6.039 -10.427 1.00 0.00 N ATOM 0 H LYS A 58 5.065 -1.601 -7.400 1.00 0.00 H new ATOM 0 HA LYS A 58 6.800 0.232 -8.437 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.513 -1.550 -10.540 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.597 -1.723 -9.174 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.290 -3.299 -8.143 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.798 -2.676 -8.819 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.949 -3.978 -10.682 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.661 -3.663 -10.883 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.596 -5.220 -8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.305 -5.910 -9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.415 -6.973 -10.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.856 -6.158 -11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.107 -5.489 -10.459 1.00 0.00 H new ATOM 965 N ARG A 59 4.142 -0.073 -10.407 1.00 0.00 N ATOM 966 CA ARG A 59 3.390 0.584 -11.478 1.00 0.00 C ATOM 967 C ARG A 59 2.875 1.973 -11.080 1.00 0.00 C ATOM 968 O ARG A 59 2.659 2.829 -11.937 1.00 0.00 O ATOM 969 CB ARG A 59 2.220 -0.299 -11.909 1.00 0.00 C ATOM 970 CG ARG A 59 2.656 -1.604 -12.557 1.00 0.00 C ATOM 971 CD ARG A 59 1.472 -2.508 -12.876 1.00 0.00 C ATOM 972 NE ARG A 59 0.308 -1.756 -13.348 1.00 0.00 N ATOM 973 CZ ARG A 59 -0.430 -2.099 -14.403 1.00 0.00 C ATOM 974 NH1 ARG A 59 -0.142 -3.185 -15.109 1.00 0.00 N ATOM 975 NH2 ARG A 59 -1.467 -1.351 -14.752 1.00 0.00 N ATOM 0 H ARG A 59 3.732 -0.947 -10.078 1.00 0.00 H new ATOM 0 HA ARG A 59 4.080 0.726 -12.310 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.603 -0.522 -11.039 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.595 0.255 -12.609 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.204 -1.388 -13.474 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.342 -2.127 -11.891 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.766 -3.233 -13.636 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.199 -3.073 -11.985 1.00 0.00 H new ATOM 0 HE ARG A 59 0.045 -0.914 -12.836 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.652 -3.768 -14.846 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.715 -3.436 -15.914 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.698 -0.516 -14.214 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.034 -1.610 -15.559 1.00 0.00 H new ATOM 989 N ARG A 60 2.640 2.174 -9.789 1.00 0.00 N ATOM 990 CA ARG A 60 2.098 3.434 -9.276 1.00 0.00 C ATOM 991 C ARG A 60 3.176 4.481 -9.047 1.00 0.00 C ATOM 992 O ARG A 60 2.915 5.675 -9.170 1.00 0.00 O ATOM 993 CB ARG A 60 1.326 3.193 -7.972 1.00 0.00 C ATOM 994 CG ARG A 60 -0.184 3.296 -8.135 1.00 0.00 C ATOM 995 CD ARG A 60 -0.803 1.949 -8.472 1.00 0.00 C ATOM 996 NE ARG A 60 -0.533 1.552 -9.853 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.369 1.761 -10.871 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.537 2.363 -10.677 1.00 0.00 N ATOM 999 NH2 ARG A 60 -1.034 1.366 -12.090 1.00 0.00 N ATOM 0 H ARG A 60 2.817 1.474 -9.068 1.00 0.00 H new ATOM 0 HA ARG A 60 1.422 3.820 -10.039 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.576 2.204 -7.588 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.654 3.917 -7.226 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.625 3.680 -7.215 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.418 4.012 -8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.412 1.191 -7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.880 1.995 -8.312 1.00 0.00 H new ATOM 0 HE ARG A 60 0.352 1.085 -10.051 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.803 2.671 -9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.168 2.517 -11.463 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.139 0.903 -12.248 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.671 1.524 -12.871 1.00 0.00 H new