USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= -10.3! (180deg=-12!) USER MOD Single : A 21 ASN : amide:sc= 0.518 K(o=0.52,f=-0.022) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00647 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0824 USER MOD Single : A 46 ASN : amide:sc= -2.59! C(o=-2.6!,f=-3!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.121 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.111 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.418 -1.810 -2.143 1.00 0.00 N ATOM 195 CA ARG A 12 -1.090 -2.389 -2.230 1.00 0.00 C ATOM 196 C ARG A 12 -0.046 -1.307 -1.953 1.00 0.00 C ATOM 197 O ARG A 12 0.138 -0.384 -2.742 1.00 0.00 O ATOM 198 CB ARG A 12 -0.927 -3.054 -3.597 1.00 0.00 C ATOM 199 CG ARG A 12 -2.050 -4.048 -3.888 1.00 0.00 C ATOM 200 CD ARG A 12 -2.845 -3.641 -5.115 1.00 0.00 C ATOM 201 NE ARG A 12 -3.207 -4.782 -5.951 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.102 -5.703 -5.604 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.683 -5.660 -4.412 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.413 -6.672 -6.453 1.00 0.00 N ATOM 0 HA ARG A 12 -0.945 -3.164 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.911 -2.288 -4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.033 -3.569 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.628 -5.042 -4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.715 -4.111 -3.026 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.751 -3.123 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.261 -2.934 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.746 -4.879 -6.856 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.444 -4.917 -3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.368 -6.370 -4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.967 -6.710 -7.369 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.099 -7.380 -6.190 1.00 0.00 H new ATOM 218 N ILE A 13 0.561 -1.400 -0.765 1.00 0.00 N ATOM 219 CA ILE A 13 1.520 -0.412 -0.272 1.00 0.00 C ATOM 220 C ILE A 13 0.906 0.978 -0.298 1.00 0.00 C ATOM 221 O ILE A 13 0.295 1.386 -1.283 1.00 0.00 O ATOM 222 CB ILE A 13 2.849 -0.308 -1.042 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.400 -1.653 -1.498 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.879 0.409 -0.170 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.963 -2.497 -0.377 1.00 0.00 C ATOM 0 H ILE A 13 0.398 -2.170 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 13 1.751 -0.772 0.731 1.00 0.00 H new ATOM 0 HB ILE A 13 2.646 0.259 -1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.606 -2.210 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.181 -1.482 -2.239 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.823 0.486 -0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.518 1.408 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.032 -0.155 0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.335 -3.438 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.780 -1.962 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.180 -2.701 0.354 1.00 0.00 H new ATOM 237 N VAL A 14 1.076 1.703 0.787 1.00 0.00 N ATOM 238 CA VAL A 14 0.553 3.061 0.876 1.00 0.00 C ATOM 239 C VAL A 14 1.696 4.058 1.045 1.00 0.00 C ATOM 240 O VAL A 14 1.536 5.249 0.775 1.00 0.00 O ATOM 241 CB VAL A 14 -0.471 3.203 2.025 1.00 0.00 C ATOM 242 CG1 VAL A 14 0.014 2.474 3.248 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.756 4.659 2.373 1.00 0.00 C ATOM 0 H VAL A 14 1.569 1.382 1.620 1.00 0.00 H new ATOM 0 HA VAL A 14 0.030 3.280 -0.055 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.404 2.760 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.717 2.582 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.143 1.417 3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.968 2.894 3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.481 4.704 3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.168 5.146 2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.159 5.170 1.499 1.00 0.00 H new ATOM 253 N ASP A 15 2.861 3.575 1.474 1.00 0.00 N ATOM 254 CA ASP A 15 4.007 4.461 1.655 1.00 0.00 C ATOM 255 C ASP A 15 5.283 3.663 1.835 1.00 0.00 C ATOM 256 O ASP A 15 5.240 2.447 1.946 1.00 0.00 O ATOM 257 CB ASP A 15 3.791 5.371 2.859 1.00 0.00 C ATOM 258 CG ASP A 15 4.461 6.718 2.691 1.00 0.00 C ATOM 259 OD1 ASP A 15 5.664 6.823 3.006 1.00 0.00 O ATOM 260 OD2 ASP A 15 3.784 7.669 2.246 1.00 0.00 O ATOM 0 H ASP A 15 3.034 2.595 1.699 1.00 0.00 H new ATOM 0 HA ASP A 15 4.104 5.074 0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.722 5.517 3.014 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.179 4.884 3.754 1.00 0.00 H new ATOM 265 N GLU A 16 6.423 4.330 1.805 1.00 0.00 N ATOM 266 CA GLU A 16 7.686 3.624 1.940 1.00 0.00 C ATOM 267 C GLU A 16 8.773 4.508 2.534 1.00 0.00 C ATOM 268 O GLU A 16 8.835 5.709 2.274 1.00 0.00 O ATOM 269 CB GLU A 16 8.133 3.062 0.592 1.00 0.00 C ATOM 270 CG GLU A 16 7.419 3.675 -0.593 1.00 0.00 C ATOM 271 CD GLU A 16 7.667 5.164 -0.719 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.847 5.573 -0.683 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.684 5.921 -0.861 1.00 0.00 O ATOM 0 H GLU A 16 6.502 5.340 1.691 1.00 0.00 H new ATOM 0 HA GLU A 16 7.523 2.798 2.632 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.205 3.221 0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.969 1.984 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.746 3.178 -1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.348 3.496 -0.499 1.00 0.00 H new ATOM 280 N LYS A 17 9.653 3.881 3.301 1.00 0.00 N ATOM 281 CA LYS A 17 10.774 4.567 3.912 1.00 0.00 C ATOM 282 C LYS A 17 12.082 4.003 3.395 1.00 0.00 C ATOM 283 O LYS A 17 12.391 2.814 3.596 1.00 0.00 O ATOM 284 CB LYS A 17 10.762 4.437 5.428 1.00 0.00 C ATOM 285 CG LYS A 17 10.019 5.563 6.142 1.00 0.00 C ATOM 286 CD LYS A 17 8.646 5.141 6.652 1.00 0.00 C ATOM 287 CE LYS A 17 8.567 3.656 6.960 1.00 0.00 C ATOM 288 NZ LYS A 17 8.187 2.857 5.758 1.00 0.00 N ATOM 0 H LYS A 17 9.607 2.885 3.515 1.00 0.00 H new ATOM 0 HA LYS A 17 10.681 5.620 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.304 3.485 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.790 4.409 5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.620 5.913 6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.904 6.405 5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.407 5.708 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.892 5.394 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.531 3.311 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.838 3.488 7.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.414 2.206 6.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.873 3.497 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.009 2.310 5.431 1.00 0.00 H new ATOM 302 N LEU A 18 12.851 4.877 2.768 1.00 0.00 N ATOM 303 CA LEU A 18 14.151 4.524 2.235 1.00 0.00 C ATOM 304 C LEU A 18 15.235 5.261 3.004 1.00 0.00 C ATOM 305 O LEU A 18 14.967 6.254 3.683 1.00 0.00 O ATOM 306 CB LEU A 18 14.257 4.861 0.746 1.00 0.00 C ATOM 307 CG LEU A 18 12.996 4.603 -0.084 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.240 4.973 -1.540 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.572 3.147 0.034 1.00 0.00 C ATOM 0 H LEU A 18 12.589 5.851 2.615 1.00 0.00 H new ATOM 0 HA LEU A 18 14.281 3.448 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.525 5.913 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.076 4.282 0.319 1.00 0.00 H new ATOM 0 HG LEU A 18 12.190 5.227 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.336 4.785 -2.120 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.502 6.029 -1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.057 4.370 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.674 2.980 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.374 2.504 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.364 2.912 1.078 1.00 0.00 H new ATOM 321 N ASP A 19 16.450 4.764 2.901 1.00 0.00 N ATOM 322 CA ASP A 19 17.585 5.359 3.596 1.00 0.00 C ATOM 323 C ASP A 19 18.401 6.243 2.647 1.00 0.00 C ATOM 324 O ASP A 19 17.990 6.484 1.513 1.00 0.00 O ATOM 325 CB ASP A 19 18.450 4.236 4.170 1.00 0.00 C ATOM 326 CG ASP A 19 18.997 3.327 3.087 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.899 3.697 1.897 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.515 2.244 3.426 1.00 0.00 O ATOM 0 H ASP A 19 16.683 3.944 2.340 1.00 0.00 H new ATOM 0 HA ASP A 19 17.226 5.994 4.406 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.278 4.668 4.732 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.860 3.648 4.873 1.00 0.00 H new ATOM 333 N ARG A 20 19.563 6.709 3.107 1.00 0.00 N ATOM 334 CA ARG A 20 20.437 7.555 2.282 1.00 0.00 C ATOM 335 C ARG A 20 21.122 6.738 1.179 1.00 0.00 C ATOM 336 O ARG A 20 21.833 7.282 0.336 1.00 0.00 O ATOM 337 CB ARG A 20 21.497 8.259 3.142 1.00 0.00 C ATOM 338 CG ARG A 20 22.145 7.375 4.198 1.00 0.00 C ATOM 339 CD ARG A 20 22.436 8.161 5.465 1.00 0.00 C ATOM 340 NE ARG A 20 23.039 7.331 6.503 1.00 0.00 N ATOM 341 CZ ARG A 20 24.282 6.857 6.449 1.00 0.00 C ATOM 342 NH1 ARG A 20 25.062 7.125 5.410 1.00 0.00 N ATOM 343 NH2 ARG A 20 24.745 6.114 7.443 1.00 0.00 N ATOM 0 H ARG A 20 19.923 6.518 4.042 1.00 0.00 H new ATOM 0 HA ARG A 20 19.806 8.311 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.276 8.651 2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.036 9.114 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.487 6.537 4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.071 6.954 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.104 8.990 5.231 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.510 8.595 5.842 1.00 0.00 H new ATOM 0 HE ARG A 20 22.474 7.100 7.320 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.711 7.699 4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.013 6.757 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.150 5.907 8.245 1.00 0.00 H new ATOM 0 HH22 ARG A 20 25.697 5.749 7.406 1.00 0.00 H new ATOM 357 N ASN A 21 20.890 5.432 1.203 1.00 0.00 N ATOM 358 CA ASN A 21 21.453 4.527 0.235 1.00 0.00 C ATOM 359 C ASN A 21 20.465 4.281 -0.901 1.00 0.00 C ATOM 360 O ASN A 21 20.811 3.698 -1.929 1.00 0.00 O ATOM 361 CB ASN A 21 21.792 3.217 0.928 1.00 0.00 C ATOM 362 CG ASN A 21 22.654 3.406 2.159 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.619 4.171 2.148 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.301 2.708 3.232 1.00 0.00 N ATOM 0 H ASN A 21 20.302 4.978 1.902 1.00 0.00 H new ATOM 0 HA ASN A 21 22.357 4.964 -0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.868 2.712 1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.309 2.564 0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 21 22.838 2.793 4.095 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.493 2.086 3.193 1.00 0.00 H new ATOM 371 N GLY A 22 19.226 4.715 -0.691 1.00 0.00 N ATOM 372 CA GLY A 22 18.186 4.524 -1.675 1.00 0.00 C ATOM 373 C GLY A 22 17.520 3.171 -1.512 1.00 0.00 C ATOM 374 O GLY A 22 16.589 2.824 -2.240 1.00 0.00 O ATOM 0 H GLY A 22 18.926 5.200 0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.441 5.313 -1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.609 4.606 -2.676 1.00 0.00 H new ATOM 378 N ALA A 23 18.013 2.423 -0.532 1.00 0.00 N ATOM 379 CA ALA A 23 17.512 1.113 -0.206 1.00 0.00 C ATOM 380 C ALA A 23 16.257 1.240 0.628 1.00 0.00 C ATOM 381 O ALA A 23 16.080 2.217 1.353 1.00 0.00 O ATOM 382 CB ALA A 23 18.575 0.343 0.558 1.00 0.00 C ATOM 0 H ALA A 23 18.785 2.724 0.063 1.00 0.00 H new ATOM 0 HA ALA A 23 17.271 0.574 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.198 -0.649 0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.469 0.248 -0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.822 0.877 1.476 1.00 0.00 H new ATOM 388 N VAL A 24 15.387 0.261 0.520 1.00 0.00 N ATOM 389 CA VAL A 24 14.136 0.277 1.261 1.00 0.00 C ATOM 390 C VAL A 24 14.316 -0.300 2.651 1.00 0.00 C ATOM 391 O VAL A 24 14.697 -1.459 2.811 1.00 0.00 O ATOM 392 CB VAL A 24 13.059 -0.494 0.496 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.689 -0.307 1.142 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.069 -0.025 -0.954 1.00 0.00 C ATOM 0 H VAL A 24 15.518 -0.559 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 24 13.818 1.314 1.368 1.00 0.00 H new ATOM 0 HB VAL A 24 13.273 -1.562 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.942 -0.866 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.718 -0.673 2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.428 0.751 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.307 -0.564 -1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.860 1.044 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.048 -0.219 -1.392 1.00 0.00 H new ATOM 404 N LYS A 25 14.046 0.522 3.657 1.00 0.00 N ATOM 405 CA LYS A 25 14.188 0.100 5.036 1.00 0.00 C ATOM 406 C LYS A 25 12.838 -0.229 5.663 1.00 0.00 C ATOM 407 O LYS A 25 12.784 -0.955 6.654 1.00 0.00 O ATOM 408 CB LYS A 25 14.890 1.188 5.855 1.00 0.00 C ATOM 409 CG LYS A 25 16.370 1.340 5.527 1.00 0.00 C ATOM 410 CD LYS A 25 17.156 0.083 5.886 1.00 0.00 C ATOM 411 CE LYS A 25 17.985 -0.418 4.712 1.00 0.00 C ATOM 412 NZ LYS A 25 18.922 -1.502 5.116 1.00 0.00 N ATOM 0 H LYS A 25 13.728 1.484 3.539 1.00 0.00 H new ATOM 0 HA LYS A 25 14.794 -0.806 5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.389 2.141 5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.783 0.959 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.488 1.553 4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.778 2.193 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.812 0.293 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.466 -0.699 6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.321 -0.785 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.551 0.411 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.468 -1.815 4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.573 -1.145 5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.381 -2.304 5.498 1.00 0.00 H new ATOM 426 N LEU A 26 11.747 0.280 5.082 1.00 0.00 N ATOM 427 CA LEU A 26 10.416 0.003 5.635 1.00 0.00 C ATOM 428 C LEU A 26 9.289 0.401 4.666 1.00 0.00 C ATOM 429 O LEU A 26 9.532 1.030 3.642 1.00 0.00 O ATOM 430 CB LEU A 26 10.260 0.761 6.960 1.00 0.00 C ATOM 431 CG LEU A 26 10.353 -0.089 8.230 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.515 0.806 9.451 1.00 0.00 C ATOM 433 CD2 LEU A 26 9.126 -0.974 8.381 1.00 0.00 C ATOM 0 H LEU A 26 11.755 0.871 4.251 1.00 0.00 H new ATOM 0 HA LEU A 26 10.333 -1.071 5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.027 1.535 7.006 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.295 1.268 6.955 1.00 0.00 H new ATOM 0 HG LEU A 26 11.228 -0.734 8.148 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.580 0.190 10.348 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.425 1.397 9.350 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.656 1.472 9.530 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.216 -1.568 9.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.233 -0.351 8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.048 -1.638 7.520 1.00 0.00 H new ATOM 445 N TYR A 27 8.050 0.018 5.006 1.00 0.00 N ATOM 446 CA TYR A 27 6.859 0.318 4.177 1.00 0.00 C ATOM 447 C TYR A 27 5.592 0.537 5.029 1.00 0.00 C ATOM 448 O TYR A 27 5.487 0.045 6.149 1.00 0.00 O ATOM 449 CB TYR A 27 6.534 -0.849 3.233 1.00 0.00 C ATOM 450 CG TYR A 27 7.412 -0.996 2.013 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.327 -0.114 0.953 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.283 -2.062 1.911 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.099 -0.287 -0.182 1.00 0.00 C ATOM 454 CE2 TYR A 27 9.051 -2.259 0.793 1.00 0.00 C ATOM 455 CZ TYR A 27 8.960 -1.366 -0.260 1.00 0.00 C ATOM 456 OH TYR A 27 9.718 -1.553 -1.391 1.00 0.00 O ATOM 0 H TYR A 27 7.839 -0.505 5.856 1.00 0.00 H new ATOM 0 HA TYR A 27 7.112 1.225 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.588 -1.775 3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.502 -0.740 2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.647 0.723 1.011 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.361 -2.758 2.733 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.030 0.415 -1.000 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.721 -3.104 0.734 1.00 0.00 H new ATOM 0 HH TYR A 27 10.271 -2.355 -1.285 1.00 0.00 H new ATOM 466 N ARG A 28 4.619 1.234 4.434 1.00 0.00 N ATOM 467 CA ARG A 28 3.315 1.506 5.043 1.00 0.00 C ATOM 468 C ARG A 28 2.230 0.812 4.220 1.00 0.00 C ATOM 469 O ARG A 28 2.240 0.928 2.973 1.00 0.00 O ATOM 470 CB ARG A 28 3.046 3.019 5.074 1.00 0.00 C ATOM 471 CG ARG A 28 1.807 3.435 5.856 1.00 0.00 C ATOM 472 CD ARG A 28 1.739 4.950 5.969 1.00 0.00 C ATOM 473 NE ARG A 28 0.409 5.435 6.307 1.00 0.00 N ATOM 474 CZ ARG A 28 0.023 5.720 7.551 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.844 5.510 8.572 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.193 6.188 7.783 1.00 0.00 N ATOM 0 H ARG A 28 4.718 1.631 3.500 1.00 0.00 H new ATOM 0 HA ARG A 28 3.309 1.129 6.066 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.914 3.519 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.948 3.377 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.912 3.060 5.359 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.830 2.990 6.851 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.446 5.284 6.728 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.053 5.394 5.024 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.264 5.564 5.551 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.776 5.129 8.407 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.544 5.730 9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.840 6.332 7.008 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.483 6.404 8.737 1.00 0.00 H new ATOM 490 N ILE A 29 1.306 0.111 4.923 1.00 0.00 N ATOM 491 CA ILE A 29 0.195 -0.626 4.274 1.00 0.00 C ATOM 492 C ILE A 29 -1.168 -0.248 4.845 1.00 0.00 C ATOM 493 O ILE A 29 -1.542 -0.690 5.933 1.00 0.00 O ATOM 494 CB ILE A 29 0.362 -2.150 4.422 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.780 -2.547 3.985 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.734 -2.905 3.647 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.954 -2.768 2.503 1.00 0.00 C ATOM 0 H ILE A 29 1.309 0.041 5.941 1.00 0.00 H new ATOM 0 HA ILE A 29 0.237 -0.343 3.222 1.00 0.00 H new ATOM 0 HB ILE A 29 0.240 -2.435 5.467 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.473 -1.769 4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.063 -3.460 4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.592 -3.979 3.769 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.713 -2.622 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.674 -2.649 2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.988 -3.044 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.292 -3.569 2.174 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.709 -1.851 1.967 1.00 0.00 H new ATOM 509 N ARG A 30 -1.925 0.517 4.071 1.00 0.00 N ATOM 510 CA ARG A 30 -3.256 0.943 4.471 1.00 0.00 C ATOM 511 C ARG A 30 -4.295 -0.147 4.274 1.00 0.00 C ATOM 512 O ARG A 30 -4.253 -0.899 3.300 1.00 0.00 O ATOM 513 CB ARG A 30 -3.673 2.183 3.678 1.00 0.00 C ATOM 514 CG ARG A 30 -3.363 3.489 4.384 1.00 0.00 C ATOM 515 CD ARG A 30 -4.520 3.937 5.262 1.00 0.00 C ATOM 516 NE ARG A 30 -5.080 5.220 4.834 1.00 0.00 N ATOM 517 CZ ARG A 30 -4.400 6.366 4.820 1.00 0.00 C ATOM 518 NH1 ARG A 30 -3.118 6.394 5.162 1.00 0.00 N ATOM 519 NH2 ARG A 30 -5.004 7.489 4.459 1.00 0.00 N ATOM 0 H ARG A 30 -1.635 0.857 3.154 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.209 1.174 5.535 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.168 2.173 2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.743 2.133 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.467 3.370 4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.146 4.260 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.302 3.178 5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.179 4.018 6.294 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.053 5.238 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.645 5.534 5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.606 7.276 5.148 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.988 7.476 4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.484 8.367 4.448 1.00 0.00 H new ATOM 668 N ASP A 39 -2.917 2.814 9.422 1.00 0.00 N ATOM 669 CA ASP A 39 -2.349 1.535 9.033 1.00 0.00 C ATOM 670 C ASP A 39 -1.141 1.173 9.887 1.00 0.00 C ATOM 671 O ASP A 39 -0.813 1.863 10.854 1.00 0.00 O ATOM 672 CB ASP A 39 -1.932 1.597 7.566 1.00 0.00 C ATOM 673 CG ASP A 39 -0.793 2.562 7.319 1.00 0.00 C ATOM 674 OD1 ASP A 39 0.258 2.418 7.974 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.953 3.453 6.464 1.00 0.00 O ATOM 0 HA ASP A 39 -3.108 0.767 9.182 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.637 0.601 7.235 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.790 1.892 6.962 1.00 0.00 H new ATOM 680 N THR A 40 -0.457 0.106 9.485 1.00 0.00 N ATOM 681 CA THR A 40 0.742 -0.344 10.170 1.00 0.00 C ATOM 682 C THR A 40 1.900 -0.431 9.181 1.00 0.00 C ATOM 683 O THR A 40 1.697 -0.464 7.957 1.00 0.00 O ATOM 684 CB THR A 40 0.521 -1.698 10.853 1.00 0.00 C ATOM 685 OG1 THR A 40 1.693 -2.494 10.798 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.606 -2.507 10.249 1.00 0.00 C ATOM 0 H THR A 40 -0.719 -0.465 8.681 1.00 0.00 H new ATOM 0 HA THR A 40 0.984 0.382 10.946 1.00 0.00 H new ATOM 0 HB THR A 40 0.258 -1.451 11.881 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.527 -3.352 11.242 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.703 -3.452 10.784 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.538 -1.948 10.328 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.390 -2.705 9.199 1.00 0.00 H new ATOM 694 N TRP A 41 3.114 -0.412 9.717 1.00 0.00 N ATOM 695 CA TRP A 41 4.316 -0.442 8.899 1.00 0.00 C ATOM 696 C TRP A 41 5.017 -1.806 8.971 1.00 0.00 C ATOM 697 O TRP A 41 5.268 -2.341 10.052 1.00 0.00 O ATOM 698 CB TRP A 41 5.272 0.678 9.335 1.00 0.00 C ATOM 699 CG TRP A 41 4.649 2.048 9.297 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.730 2.567 10.164 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.906 3.074 8.331 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.407 3.854 9.794 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.118 4.187 8.669 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.728 3.156 7.217 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.138 5.368 7.925 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.751 4.324 6.477 1.00 0.00 C ATOM 707 CH2 TRP A 41 4.958 5.418 6.834 1.00 0.00 C ATOM 0 H TRP A 41 3.291 -0.376 10.721 1.00 0.00 H new ATOM 0 HA TRP A 41 4.023 -0.281 7.862 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.620 0.474 10.347 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.149 0.668 8.688 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.317 2.045 11.015 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.746 4.461 10.278 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.344 2.316 6.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.526 6.213 8.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.391 4.392 5.610 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.994 6.318 6.237 1.00 0.00 H new ATOM 718 N GLU A 42 5.340 -2.338 7.800 1.00 0.00 N ATOM 719 CA GLU A 42 6.022 -3.616 7.660 1.00 0.00 C ATOM 720 C GLU A 42 7.247 -3.454 6.761 1.00 0.00 C ATOM 721 O GLU A 42 7.326 -2.497 6.019 1.00 0.00 O ATOM 722 CB GLU A 42 5.072 -4.658 7.058 1.00 0.00 C ATOM 723 CG GLU A 42 3.596 -4.275 7.097 1.00 0.00 C ATOM 724 CD GLU A 42 2.701 -5.433 7.481 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.705 -6.451 6.760 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.989 -5.318 8.502 1.00 0.00 O ATOM 0 H GLU A 42 5.133 -1.887 6.909 1.00 0.00 H new ATOM 0 HA GLU A 42 6.341 -3.955 8.645 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.360 -4.836 6.022 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.203 -5.600 7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.455 -3.461 7.808 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.297 -3.899 6.119 1.00 0.00 H new ATOM 733 N PRO A 43 8.210 -4.393 6.789 1.00 0.00 N ATOM 734 CA PRO A 43 9.396 -4.316 5.936 1.00 0.00 C ATOM 735 C PRO A 43 9.106 -4.757 4.497 1.00 0.00 C ATOM 736 O PRO A 43 8.015 -5.242 4.206 1.00 0.00 O ATOM 737 CB PRO A 43 10.395 -5.267 6.595 1.00 0.00 C ATOM 738 CG PRO A 43 9.620 -6.111 7.566 1.00 0.00 C ATOM 739 CD PRO A 43 8.201 -5.598 7.619 1.00 0.00 C ATOM 0 HA PRO A 43 9.764 -3.293 5.856 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.885 -5.890 5.847 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.178 -4.709 7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.634 -7.156 7.255 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.076 -6.067 8.555 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.498 -6.338 7.236 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.900 -5.372 8.642 1.00 0.00 H new ATOM 747 N PRO A 44 10.087 -4.636 3.572 1.00 0.00 N ATOM 748 CA PRO A 44 9.884 -5.053 2.181 1.00 0.00 C ATOM 749 C PRO A 44 9.833 -6.561 2.040 1.00 0.00 C ATOM 750 O PRO A 44 8.945 -7.121 1.401 1.00 0.00 O ATOM 751 CB PRO A 44 11.119 -4.525 1.460 1.00 0.00 C ATOM 752 CG PRO A 44 12.143 -4.341 2.495 1.00 0.00 C ATOM 753 CD PRO A 44 11.444 -4.126 3.813 1.00 0.00 C ATOM 0 HA PRO A 44 8.940 -4.677 1.786 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.456 -5.228 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.903 -3.584 0.953 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.793 -5.215 2.547 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.776 -3.487 2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.937 -4.666 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.432 -3.073 4.094 1.00 0.00 H new ATOM 761 N GLU A 45 10.835 -7.198 2.601 1.00 0.00 N ATOM 762 CA GLU A 45 10.958 -8.653 2.534 1.00 0.00 C ATOM 763 C GLU A 45 9.703 -9.344 3.070 1.00 0.00 C ATOM 764 O GLU A 45 9.430 -10.497 2.732 1.00 0.00 O ATOM 765 CB GLU A 45 12.192 -9.121 3.308 1.00 0.00 C ATOM 766 CG GLU A 45 13.505 -8.779 2.618 1.00 0.00 C ATOM 767 CD GLU A 45 14.667 -9.619 3.117 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.420 -10.737 3.617 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.824 -9.160 3.005 1.00 0.00 O ATOM 0 H GLU A 45 11.586 -6.736 3.114 1.00 0.00 H new ATOM 0 HA GLU A 45 11.072 -8.929 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.183 -8.669 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.135 -10.200 3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.394 -8.923 1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.730 -7.724 2.777 1.00 0.00 H new ATOM 776 N ASN A 46 8.934 -8.627 3.892 1.00 0.00 N ATOM 777 CA ASN A 46 7.698 -9.164 4.452 1.00 0.00 C ATOM 778 C ASN A 46 6.594 -9.148 3.403 1.00 0.00 C ATOM 779 O ASN A 46 5.559 -9.795 3.564 1.00 0.00 O ATOM 780 CB ASN A 46 7.250 -8.336 5.655 1.00 0.00 C ATOM 781 CG ASN A 46 7.590 -8.975 6.983 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.315 -9.971 7.044 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.055 -8.405 8.056 1.00 0.00 N ATOM 0 H ASN A 46 9.148 -7.673 4.183 1.00 0.00 H new ATOM 0 HA ASN A 46 7.889 -10.189 4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.716 -7.352 5.604 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.172 -8.182 5.600 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.238 -8.790 8.983 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.461 -7.582 7.954 1.00 0.00 H new ATOM 790 N LEU A 47 6.823 -8.398 2.330 1.00 0.00 N ATOM 791 CA LEU A 47 5.848 -8.294 1.260 1.00 0.00 C ATOM 792 C LEU A 47 6.189 -9.254 0.125 1.00 0.00 C ATOM 793 O LEU A 47 5.748 -9.074 -1.006 1.00 0.00 O ATOM 794 CB LEU A 47 5.776 -6.872 0.714 1.00 0.00 C ATOM 795 CG LEU A 47 6.426 -5.782 1.568 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.841 -4.631 0.690 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.490 -5.286 2.650 1.00 0.00 C ATOM 0 H LEU A 47 7.674 -7.856 2.182 1.00 0.00 H new ATOM 0 HA LEU A 47 4.877 -8.559 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.244 -6.860 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.727 -6.614 0.571 1.00 0.00 H new ATOM 0 HG LEU A 47 7.301 -6.214 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.304 -3.856 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.556 -4.981 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.964 -4.222 0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.988 -4.513 3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.591 -4.873 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.216 -6.115 3.302 1.00 0.00 H new ATOM 809 N SER A 48 7.003 -10.253 0.429 1.00 0.00 N ATOM 810 CA SER A 48 7.422 -11.231 -0.574 1.00 0.00 C ATOM 811 C SER A 48 6.213 -11.885 -1.232 1.00 0.00 C ATOM 812 O SER A 48 6.129 -11.970 -2.459 1.00 0.00 O ATOM 813 CB SER A 48 8.313 -12.303 0.056 1.00 0.00 C ATOM 814 OG SER A 48 7.603 -13.048 1.030 1.00 0.00 O ATOM 0 H SER A 48 7.389 -10.411 1.360 1.00 0.00 H new ATOM 0 HA SER A 48 7.992 -10.702 -1.338 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.685 -12.973 -0.719 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.183 -11.834 0.515 1.00 0.00 H new ATOM 0 HG SER A 48 8.194 -13.728 1.417 1.00 0.00 H new ATOM 820 N GLY A 49 5.278 -12.350 -0.409 1.00 0.00 N ATOM 821 CA GLY A 49 4.082 -12.999 -0.923 1.00 0.00 C ATOM 822 C GLY A 49 3.031 -12.011 -1.411 1.00 0.00 C ATOM 823 O GLY A 49 1.909 -12.401 -1.741 1.00 0.00 O ATOM 0 H GLY A 49 5.326 -12.289 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.359 -13.661 -1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.650 -13.624 -0.141 1.00 0.00 H new ATOM 827 N CYS A 50 3.396 -10.733 -1.450 1.00 0.00 N ATOM 828 CA CYS A 50 2.504 -9.675 -1.888 1.00 0.00 C ATOM 829 C CYS A 50 2.882 -9.194 -3.290 1.00 0.00 C ATOM 830 O CYS A 50 2.421 -8.158 -3.754 1.00 0.00 O ATOM 831 CB CYS A 50 2.629 -8.531 -0.904 1.00 0.00 C ATOM 832 SG CYS A 50 1.644 -8.724 0.598 1.00 0.00 S ATOM 0 H CYS A 50 4.323 -10.405 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 50 1.479 -10.045 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.677 -8.422 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.333 -7.607 -1.401 1.00 0.00 H new ATOM 0 HG CYS A 50 1.825 -7.694 1.371 1.00 0.00 H new ATOM 838 N SER A 51 3.742 -9.966 -3.937 1.00 0.00 N ATOM 839 CA SER A 51 4.245 -9.663 -5.285 1.00 0.00 C ATOM 840 C SER A 51 3.336 -8.710 -6.078 1.00 0.00 C ATOM 841 O SER A 51 3.771 -7.629 -6.465 1.00 0.00 O ATOM 842 CB SER A 51 4.446 -10.959 -6.072 1.00 0.00 C ATOM 843 OG SER A 51 3.232 -11.683 -6.180 1.00 0.00 O ATOM 0 H SER A 51 4.119 -10.829 -3.545 1.00 0.00 H new ATOM 0 HA SER A 51 5.197 -9.149 -5.150 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.826 -10.729 -7.067 1.00 0.00 H new ATOM 0 HB3 SER A 51 5.198 -11.575 -5.579 1.00 0.00 H new ATOM 0 HG SER A 51 3.386 -12.506 -6.689 1.00 0.00 H new ATOM 849 N ALA A 52 2.088 -9.108 -6.325 1.00 0.00 N ATOM 850 CA ALA A 52 1.150 -8.263 -7.077 1.00 0.00 C ATOM 851 C ALA A 52 0.991 -6.900 -6.406 1.00 0.00 C ATOM 852 O ALA A 52 0.980 -5.846 -7.058 1.00 0.00 O ATOM 853 CB ALA A 52 -0.200 -8.955 -7.199 1.00 0.00 C ATOM 0 H ALA A 52 1.702 -10.002 -6.020 1.00 0.00 H new ATOM 0 HA ALA A 52 1.555 -8.105 -8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.886 -8.319 -7.758 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.077 -9.903 -7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.606 -9.139 -6.204 1.00 0.00 H new ATOM 859 N VAL A 53 0.905 -6.939 -5.087 1.00 0.00 N ATOM 860 CA VAL A 53 0.784 -5.737 -4.277 1.00 0.00 C ATOM 861 C VAL A 53 1.957 -4.813 -4.571 1.00 0.00 C ATOM 862 O VAL A 53 1.791 -3.628 -4.906 1.00 0.00 O ATOM 863 CB VAL A 53 0.770 -6.121 -2.776 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.669 -4.910 -1.868 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.360 -7.100 -2.492 1.00 0.00 C ATOM 0 H VAL A 53 0.917 -7.804 -4.547 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.146 -5.223 -4.518 1.00 0.00 H new ATOM 0 HB VAL A 53 1.724 -6.601 -2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.663 -5.235 -0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.523 -4.255 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.252 -4.369 -2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.358 -7.361 -1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.314 -6.640 -2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.219 -8.001 -3.088 1.00 0.00 H new ATOM 875 N LEU A 54 3.150 -5.379 -4.478 1.00 0.00 N ATOM 876 CA LEU A 54 4.359 -4.638 -4.766 1.00 0.00 C ATOM 877 C LEU A 54 4.287 -4.081 -6.166 1.00 0.00 C ATOM 878 O LEU A 54 4.827 -3.029 -6.445 1.00 0.00 O ATOM 879 CB LEU A 54 5.592 -5.537 -4.632 1.00 0.00 C ATOM 880 CG LEU A 54 5.967 -5.889 -3.200 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.009 -6.995 -3.165 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.466 -4.646 -2.484 1.00 0.00 C ATOM 0 H LEU A 54 3.303 -6.350 -4.205 1.00 0.00 H new ATOM 0 HA LEU A 54 4.447 -3.822 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.414 -6.460 -5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.440 -5.041 -5.104 1.00 0.00 H new ATOM 0 HG LEU A 54 5.081 -6.261 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.259 -7.227 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.610 -7.886 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.906 -6.666 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.734 -4.900 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.342 -4.255 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.681 -3.890 -2.477 1.00 0.00 H new ATOM 894 N ALA A 55 3.610 -4.810 -7.041 1.00 0.00 N ATOM 895 CA ALA A 55 3.468 -4.405 -8.426 1.00 0.00 C ATOM 896 C ALA A 55 2.630 -3.143 -8.584 1.00 0.00 C ATOM 897 O ALA A 55 3.007 -2.263 -9.366 1.00 0.00 O ATOM 898 CB ALA A 55 2.881 -5.537 -9.256 1.00 0.00 C ATOM 0 H ALA A 55 3.149 -5.690 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 55 4.468 -4.173 -8.791 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.782 -5.215 -10.292 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.540 -6.404 -9.207 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.900 -5.805 -8.864 1.00 0.00 H new ATOM 904 N GLU A 56 1.497 -3.013 -7.871 1.00 0.00 N ATOM 905 CA GLU A 56 0.710 -1.806 -8.050 1.00 0.00 C ATOM 906 C GLU A 56 1.510 -0.648 -7.490 1.00 0.00 C ATOM 907 O GLU A 56 1.483 0.461 -8.021 1.00 0.00 O ATOM 908 CB GLU A 56 -0.647 -1.864 -7.335 1.00 0.00 C ATOM 909 CG GLU A 56 -0.723 -0.950 -6.122 1.00 0.00 C ATOM 910 CD GLU A 56 -2.147 -0.628 -5.692 1.00 0.00 C ATOM 911 OE1 GLU A 56 -3.061 -0.726 -6.539 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.343 -0.264 -4.513 1.00 0.00 O ATOM 0 H GLU A 56 1.131 -3.693 -7.205 1.00 0.00 H new ATOM 0 HA GLU A 56 0.504 -1.690 -9.114 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.433 -1.590 -8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.842 -2.890 -7.022 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.198 -1.419 -5.290 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.200 -0.020 -6.345 1.00 0.00 H new ATOM 919 N TRP A 57 2.220 -0.923 -6.394 1.00 0.00 N ATOM 920 CA TRP A 57 3.018 0.098 -5.750 1.00 0.00 C ATOM 921 C TRP A 57 4.097 0.631 -6.691 1.00 0.00 C ATOM 922 O TRP A 57 4.129 1.824 -6.993 1.00 0.00 O ATOM 923 CB TRP A 57 3.645 -0.429 -4.459 1.00 0.00 C ATOM 924 CG TRP A 57 4.272 0.676 -3.682 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.597 0.852 -3.448 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.602 1.786 -3.065 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.800 2.021 -2.790 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.593 2.616 -2.529 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.261 2.172 -2.940 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.296 3.808 -1.869 1.00 0.00 C ATOM 931 CZ3 TRP A 57 1.967 3.350 -2.281 1.00 0.00 C ATOM 932 CH2 TRP A 57 2.981 4.155 -1.753 1.00 0.00 C ATOM 0 H TRP A 57 2.253 -1.838 -5.944 1.00 0.00 H new ATOM 0 HA TRP A 57 2.353 0.923 -5.495 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.882 -0.918 -3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.395 -1.183 -4.696 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.375 0.163 -3.742 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.711 2.399 -2.530 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.472 1.560 -3.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.078 4.434 -1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 0.937 3.654 -2.172 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.718 5.070 -1.243 1.00 0.00 H new ATOM 943 N LYS A 58 4.972 -0.256 -7.164 1.00 0.00 N ATOM 944 CA LYS A 58 6.049 0.146 -8.069 1.00 0.00 C ATOM 945 C LYS A 58 5.520 0.928 -9.269 1.00 0.00 C ATOM 946 O LYS A 58 6.035 1.997 -9.597 1.00 0.00 O ATOM 947 CB LYS A 58 6.885 -1.035 -8.568 1.00 0.00 C ATOM 948 CG LYS A 58 6.203 -2.362 -8.491 1.00 0.00 C ATOM 949 CD LYS A 58 6.613 -3.249 -9.657 1.00 0.00 C ATOM 950 CE LYS A 58 6.811 -4.694 -9.235 1.00 0.00 C ATOM 951 NZ LYS A 58 6.574 -5.629 -10.369 1.00 0.00 N ATOM 0 H LYS A 58 4.957 -1.251 -6.938 1.00 0.00 H new ATOM 0 HA LYS A 58 6.696 0.790 -7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.170 -0.848 -9.603 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.806 -1.081 -7.987 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.455 -2.851 -7.550 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.122 -2.221 -8.498 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.850 -3.200 -10.434 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.537 -2.869 -10.093 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.824 -4.828 -8.856 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.131 -4.932 -8.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.717 -6.608 -10.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.599 -5.517 -10.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.240 -5.416 -11.139 1.00 0.00 H new ATOM 965 N ARG A 59 4.491 0.393 -9.924 1.00 0.00 N ATOM 966 CA ARG A 59 3.909 1.054 -11.087 1.00 0.00 C ATOM 967 C ARG A 59 3.476 2.474 -10.730 1.00 0.00 C ATOM 968 O ARG A 59 3.753 3.422 -11.460 1.00 0.00 O ATOM 969 CB ARG A 59 2.717 0.249 -11.608 1.00 0.00 C ATOM 970 CG ARG A 59 3.111 -0.873 -12.558 1.00 0.00 C ATOM 971 CD ARG A 59 2.143 -0.985 -13.722 1.00 0.00 C ATOM 972 NE ARG A 59 1.389 -2.236 -13.691 1.00 0.00 N ATOM 973 CZ ARG A 59 0.295 -2.431 -12.960 1.00 0.00 C ATOM 974 NH1 ARG A 59 -0.194 -1.458 -12.198 1.00 0.00 N ATOM 975 NH2 ARG A 59 -0.311 -3.611 -12.993 1.00 0.00 N ATOM 0 H ARG A 59 4.047 -0.490 -9.671 1.00 0.00 H new ATOM 0 HA ARG A 59 4.663 1.110 -11.872 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.177 -0.175 -10.761 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.029 0.923 -12.119 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.117 -0.693 -12.937 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.139 -1.818 -12.015 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.450 -0.144 -13.699 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.695 -0.918 -14.660 1.00 0.00 H new ATOM 0 HE ARG A 59 1.723 -3.009 -14.267 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.270 -0.550 -12.170 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.034 -1.619 -11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.063 -4.360 -13.576 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.150 -3.769 -12.435 1.00 0.00 H new ATOM 989 N ARG A 60 2.813 2.601 -9.588 1.00 0.00 N ATOM 990 CA ARG A 60 2.343 3.894 -9.096 1.00 0.00 C ATOM 991 C ARG A 60 3.515 4.827 -8.793 1.00 0.00 C ATOM 992 O ARG A 60 3.383 6.053 -8.818 1.00 0.00 O ATOM 993 CB ARG A 60 1.538 3.677 -7.809 1.00 0.00 C ATOM 994 CG ARG A 60 0.037 3.833 -7.971 1.00 0.00 C ATOM 995 CD ARG A 60 -0.710 2.880 -7.053 1.00 0.00 C ATOM 996 NE ARG A 60 -2.135 2.841 -7.349 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.637 2.346 -8.474 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.832 1.868 -9.415 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.949 2.328 -8.661 1.00 0.00 N ATOM 0 H ARG A 60 2.586 1.816 -8.978 1.00 0.00 H new ATOM 0 HA ARG A 60 1.723 4.352 -9.867 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.748 2.677 -7.429 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.885 4.384 -7.055 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.252 4.860 -7.748 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.243 3.641 -9.007 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.292 1.878 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.563 3.185 -6.017 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.782 3.214 -6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.822 1.880 -9.276 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.224 1.489 -10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.572 2.694 -7.941 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.336 1.948 -9.525 1.00 0.00 H new