USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 367 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 15 THR OG1 : rot 180:sc= -0.76 USER MOD Single : A 16 GLN : amide:sc= -0.49 X(o=-0.49,f=-0.33) USER MOD Single : A 18 GLN : amide:sc= -0.0379 K(o=-0.038,f=-0.72) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000361 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.218 F(o=-0.79,f=-0.22) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0192) USER MOD Single : A 52 GLN : amide:sc= -0.466 K(o=-0.47,f=-5.7!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.019 -2.984 -3.815 1.00 0.00 N ATOM 191 CA THR A 15 12.676 -1.991 -4.654 1.00 0.00 C ATOM 192 C THR A 15 11.656 -1.109 -5.365 1.00 0.00 C ATOM 193 O THR A 15 10.550 -1.551 -5.674 1.00 0.00 O ATOM 194 CB THR A 15 13.583 -2.657 -5.707 1.00 0.00 C ATOM 195 OG1 THR A 15 12.784 -3.325 -6.690 1.00 0.00 O ATOM 196 CG2 THR A 15 14.529 -3.653 -5.054 1.00 0.00 C ATOM 0 HA THR A 15 13.287 -1.375 -3.994 1.00 0.00 H new ATOM 0 HB THR A 15 14.175 -1.879 -6.188 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.368 -3.744 -7.356 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.159 -4.110 -5.817 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.156 -3.137 -4.327 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.951 -4.427 -4.549 1.00 0.00 H new ATOM 204 N GLN A 16 12.036 0.139 -5.619 1.00 0.00 N ATOM 205 CA GLN A 16 11.152 1.083 -6.293 1.00 0.00 C ATOM 206 C GLN A 16 10.510 0.446 -7.522 1.00 0.00 C ATOM 207 O GLN A 16 9.348 0.708 -7.831 1.00 0.00 O ATOM 208 CB GLN A 16 11.927 2.338 -6.701 1.00 0.00 C ATOM 209 CG GLN A 16 11.034 3.498 -7.110 1.00 0.00 C ATOM 210 CD GLN A 16 10.702 3.485 -8.589 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.589 3.594 -9.437 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.420 3.353 -8.907 1.00 0.00 N ATOM 0 H GLN A 16 12.949 0.520 -5.369 1.00 0.00 H new ATOM 0 HA GLN A 16 10.362 1.363 -5.596 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.558 2.652 -5.869 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.591 2.092 -7.530 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.110 3.461 -6.534 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.528 4.437 -6.860 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.719 3.266 -8.172 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.136 3.339 -9.887 1.00 0.00 H new ATOM 221 N GLU A 17 11.275 -0.390 -8.216 1.00 0.00 N ATOM 222 CA GLU A 17 10.780 -1.063 -9.412 1.00 0.00 C ATOM 223 C GLU A 17 9.633 -2.010 -9.067 1.00 0.00 C ATOM 224 O GLU A 17 8.703 -2.186 -9.854 1.00 0.00 O ATOM 225 CB GLU A 17 11.909 -1.838 -10.093 1.00 0.00 C ATOM 226 CG GLU A 17 12.702 -1.008 -11.089 1.00 0.00 C ATOM 227 CD GLU A 17 12.003 -0.880 -12.429 1.00 0.00 C ATOM 228 OE1 GLU A 17 11.058 -0.070 -12.531 1.00 0.00 O ATOM 229 OE2 GLU A 17 12.401 -1.593 -13.374 1.00 0.00 O ATOM 0 H GLU A 17 12.239 -0.618 -7.972 1.00 0.00 H new ATOM 0 HA GLU A 17 10.407 -0.302 -10.098 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.587 -2.221 -9.330 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.487 -2.702 -10.607 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.871 -0.014 -10.675 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.682 -1.462 -11.236 1.00 0.00 H new ATOM 236 N GLN A 18 9.710 -2.617 -7.886 1.00 0.00 N ATOM 237 CA GLN A 18 8.681 -3.548 -7.439 1.00 0.00 C ATOM 238 C GLN A 18 7.524 -2.804 -6.780 1.00 0.00 C ATOM 239 O GLN A 18 6.366 -3.207 -6.900 1.00 0.00 O ATOM 240 CB GLN A 18 9.272 -4.564 -6.460 1.00 0.00 C ATOM 241 CG GLN A 18 10.392 -5.402 -7.056 1.00 0.00 C ATOM 242 CD GLN A 18 11.001 -6.361 -6.053 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.140 -6.036 -4.872 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.369 -7.549 -6.515 1.00 0.00 N ATOM 0 H GLN A 18 10.473 -2.481 -7.223 1.00 0.00 H new ATOM 0 HA GLN A 18 8.300 -4.076 -8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.651 -4.035 -5.585 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.479 -5.226 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.006 -5.967 -7.905 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.170 -4.742 -7.440 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.236 -7.777 -7.500 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.785 -8.235 -5.885 1.00 0.00 H new ATOM 253 N ILE A 19 7.845 -1.718 -6.086 1.00 0.00 N ATOM 254 CA ILE A 19 6.831 -0.917 -5.410 1.00 0.00 C ATOM 255 C ILE A 19 5.881 -0.272 -6.412 1.00 0.00 C ATOM 256 O ILE A 19 4.663 -0.302 -6.235 1.00 0.00 O ATOM 257 CB ILE A 19 7.469 0.184 -4.543 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.393 -0.436 -3.491 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.391 1.026 -3.878 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.081 0.586 -2.614 1.00 0.00 C ATOM 0 H ILE A 19 8.798 -1.372 -5.977 1.00 0.00 H new ATOM 0 HA ILE A 19 6.271 -1.596 -4.767 1.00 0.00 H new ATOM 0 HB ILE A 19 8.064 0.833 -5.186 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.813 -1.111 -2.862 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.149 -1.040 -3.993 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.858 1.800 -3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.770 1.492 -4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.772 0.390 -3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.719 0.076 -1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.689 1.246 -3.233 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.332 1.174 -2.084 1.00 0.00 H new ATOM 272 N GLU A 20 6.445 0.310 -7.466 1.00 0.00 N ATOM 273 CA GLU A 20 5.647 0.961 -8.497 1.00 0.00 C ATOM 274 C GLU A 20 4.540 0.036 -8.994 1.00 0.00 C ATOM 275 O GLU A 20 3.400 0.460 -9.179 1.00 0.00 O ATOM 276 CB GLU A 20 6.536 1.387 -9.669 1.00 0.00 C ATOM 277 CG GLU A 20 7.391 0.260 -10.224 1.00 0.00 C ATOM 278 CD GLU A 20 8.239 0.697 -11.403 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.044 1.637 -11.239 1.00 0.00 O ATOM 280 OE2 GLU A 20 8.094 0.099 -12.490 1.00 0.00 O ATOM 0 H GLU A 20 7.452 0.344 -7.628 1.00 0.00 H new ATOM 0 HA GLU A 20 5.187 1.847 -8.059 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.907 1.781 -10.467 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.186 2.199 -9.345 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.040 -0.121 -9.436 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.746 -0.563 -10.531 1.00 0.00 H new ATOM 287 N ALA A 21 4.887 -1.228 -9.210 1.00 0.00 N ATOM 288 CA ALA A 21 3.923 -2.214 -9.685 1.00 0.00 C ATOM 289 C ALA A 21 2.993 -2.657 -8.560 1.00 0.00 C ATOM 290 O ALA A 21 1.830 -2.988 -8.796 1.00 0.00 O ATOM 291 CB ALA A 21 4.644 -3.414 -10.279 1.00 0.00 C ATOM 0 H ALA A 21 5.828 -1.594 -9.064 1.00 0.00 H new ATOM 0 HA ALA A 21 3.316 -1.748 -10.462 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.912 -4.142 -10.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.262 -3.089 -11.116 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.276 -3.872 -9.518 1.00 0.00 H new ATOM 297 N LEU A 22 3.511 -2.662 -7.337 1.00 0.00 N ATOM 298 CA LEU A 22 2.727 -3.066 -6.175 1.00 0.00 C ATOM 299 C LEU A 22 1.717 -1.987 -5.798 1.00 0.00 C ATOM 300 O LEU A 22 0.662 -2.280 -5.238 1.00 0.00 O ATOM 301 CB LEU A 22 3.648 -3.355 -4.989 1.00 0.00 C ATOM 302 CG LEU A 22 4.376 -4.699 -5.015 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.700 -4.606 -4.272 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.501 -5.791 -4.416 1.00 0.00 C ATOM 0 H LEU A 22 4.471 -2.391 -7.124 1.00 0.00 H new ATOM 0 HA LEU A 22 2.182 -3.974 -6.433 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.394 -2.562 -4.932 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.057 -3.303 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 22 4.585 -4.956 -6.053 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.203 -5.573 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.331 -3.854 -4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.516 -4.325 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.035 -6.741 -4.443 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.260 -5.539 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.580 -5.876 -4.993 1.00 0.00 H new ATOM 316 N GLU A 23 2.049 -0.737 -6.111 1.00 0.00 N ATOM 317 CA GLU A 23 1.169 0.384 -5.806 1.00 0.00 C ATOM 318 C GLU A 23 0.062 0.507 -6.848 1.00 0.00 C ATOM 319 O GLU A 23 -1.071 0.871 -6.528 1.00 0.00 O ATOM 320 CB GLU A 23 1.970 1.686 -5.742 1.00 0.00 C ATOM 321 CG GLU A 23 2.517 1.999 -4.359 1.00 0.00 C ATOM 322 CD GLU A 23 2.646 3.488 -4.105 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.657 4.078 -4.542 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.738 4.064 -3.470 1.00 0.00 O ATOM 0 H GLU A 23 2.919 -0.477 -6.575 1.00 0.00 H new ATOM 0 HA GLU A 23 0.710 0.198 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.800 1.627 -6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.334 2.510 -6.067 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.862 1.561 -3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.494 1.529 -4.244 1.00 0.00 H new ATOM 331 N LYS A 24 0.395 0.199 -8.097 1.00 0.00 N ATOM 332 CA LYS A 24 -0.568 0.273 -9.188 1.00 0.00 C ATOM 333 C LYS A 24 -1.660 -0.780 -9.021 1.00 0.00 C ATOM 334 O LYS A 24 -2.807 -0.564 -9.413 1.00 0.00 O ATOM 335 CB LYS A 24 0.136 0.084 -10.533 1.00 0.00 C ATOM 336 CG LYS A 24 -0.585 0.744 -11.696 1.00 0.00 C ATOM 337 CD LYS A 24 -0.196 0.115 -13.023 1.00 0.00 C ATOM 338 CE LYS A 24 -1.220 0.419 -14.104 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.667 0.202 -15.469 1.00 0.00 N ATOM 0 H LYS A 24 1.327 -0.105 -8.379 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.031 1.260 -9.164 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.145 0.490 -10.465 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.234 -0.983 -10.735 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.662 0.658 -11.553 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.350 1.808 -11.714 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.781 0.487 -13.331 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.102 -0.964 -12.902 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.096 -0.214 -13.962 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.554 1.452 -14.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.396 0.420 -16.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.154 0.824 -15.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.372 -0.790 -15.570 1.00 0.00 H new ATOM 353 N GLU A 25 -1.295 -1.915 -8.437 1.00 0.00 N ATOM 354 CA GLU A 25 -2.245 -3.001 -8.218 1.00 0.00 C ATOM 355 C GLU A 25 -3.078 -2.750 -6.965 1.00 0.00 C ATOM 356 O GLU A 25 -4.189 -3.265 -6.831 1.00 0.00 O ATOM 357 CB GLU A 25 -1.508 -4.336 -8.096 1.00 0.00 C ATOM 358 CG GLU A 25 -2.415 -5.502 -7.738 1.00 0.00 C ATOM 359 CD GLU A 25 -3.440 -5.796 -8.817 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.241 -5.344 -9.964 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.440 -6.479 -8.512 1.00 0.00 O ATOM 0 H GLU A 25 -0.349 -2.108 -8.107 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.915 -3.042 -9.076 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.007 -4.553 -9.040 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.731 -4.244 -7.337 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.808 -6.391 -7.567 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.930 -5.283 -6.803 1.00 0.00 H new ATOM 368 N PHE A 26 -2.533 -1.957 -6.048 1.00 0.00 N ATOM 369 CA PHE A 26 -3.225 -1.639 -4.805 1.00 0.00 C ATOM 370 C PHE A 26 -4.259 -0.539 -5.023 1.00 0.00 C ATOM 371 O PHE A 26 -5.364 -0.596 -4.485 1.00 0.00 O ATOM 372 CB PHE A 26 -2.221 -1.206 -3.734 1.00 0.00 C ATOM 373 CG PHE A 26 -2.847 -0.945 -2.394 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.724 0.114 -2.220 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.561 -1.759 -1.310 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.303 0.357 -0.988 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.137 -1.521 -0.077 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.008 -0.461 0.085 1.00 0.00 C ATOM 0 H PHE A 26 -1.615 -1.523 -6.143 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.742 -2.537 -4.467 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.461 -1.980 -3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.711 -0.303 -4.070 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.958 0.757 -3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.880 -2.589 -1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.985 1.185 -0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.906 -2.163 0.760 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.457 -0.272 1.049 1.00 0.00 H new ATOM 388 N GLU A 27 -3.890 0.463 -5.816 1.00 0.00 N ATOM 389 CA GLU A 27 -4.785 1.577 -6.105 1.00 0.00 C ATOM 390 C GLU A 27 -6.097 1.080 -6.705 1.00 0.00 C ATOM 391 O GLU A 27 -7.127 1.748 -6.612 1.00 0.00 O ATOM 392 CB GLU A 27 -4.114 2.564 -7.062 1.00 0.00 C ATOM 393 CG GLU A 27 -3.993 2.044 -8.485 1.00 0.00 C ATOM 394 CD GLU A 27 -4.000 3.157 -9.515 1.00 0.00 C ATOM 395 OE1 GLU A 27 -2.987 3.880 -9.616 1.00 0.00 O ATOM 396 OE2 GLU A 27 -5.020 3.304 -10.220 1.00 0.00 O ATOM 0 H GLU A 27 -2.978 0.526 -6.269 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.005 2.086 -5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.684 3.493 -7.071 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.119 2.803 -6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.071 1.471 -8.581 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.817 1.360 -8.689 1.00 0.00 H new ATOM 403 N ARG A 28 -6.050 -0.096 -7.323 1.00 0.00 N ATOM 404 CA ARG A 28 -7.233 -0.682 -7.941 1.00 0.00 C ATOM 405 C ARG A 28 -7.934 -1.636 -6.978 1.00 0.00 C ATOM 406 O ARG A 28 -9.141 -1.536 -6.756 1.00 0.00 O ATOM 407 CB ARG A 28 -6.850 -1.424 -9.223 1.00 0.00 C ATOM 408 CG ARG A 28 -8.018 -1.646 -10.170 1.00 0.00 C ATOM 409 CD ARG A 28 -7.560 -2.256 -11.486 1.00 0.00 C ATOM 410 NE ARG A 28 -7.180 -3.657 -11.336 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.491 -4.333 -12.250 1.00 0.00 C ATOM 412 NH1 ARG A 28 -6.107 -3.737 -13.371 1.00 0.00 N ATOM 413 NH2 ARG A 28 -6.181 -5.606 -12.041 1.00 0.00 N ATOM 0 H ARG A 28 -5.205 -0.661 -7.409 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.921 0.126 -8.189 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.075 -0.860 -9.742 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.419 -2.390 -8.959 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.750 -2.302 -9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.518 -0.697 -10.362 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.360 -2.174 -12.222 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.713 -1.690 -11.873 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.458 -4.144 -10.484 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.340 -2.757 -13.534 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.578 -4.258 -14.070 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.471 -6.067 -11.179 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.652 -6.124 -12.743 1.00 0.00 H new ATOM 427 N THR A 29 -7.168 -2.562 -6.409 1.00 0.00 N ATOM 428 CA THR A 29 -7.715 -3.535 -5.472 1.00 0.00 C ATOM 429 C THR A 29 -6.804 -3.703 -4.261 1.00 0.00 C ATOM 430 O THR A 29 -5.613 -3.979 -4.401 1.00 0.00 O ATOM 431 CB THR A 29 -7.919 -4.906 -6.141 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.403 -5.853 -5.181 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.617 -5.412 -6.746 1.00 0.00 C ATOM 0 H THR A 29 -6.167 -2.658 -6.581 1.00 0.00 H new ATOM 0 HA THR A 29 -8.682 -3.151 -5.146 1.00 0.00 H new ATOM 0 HB THR A 29 -8.652 -4.790 -6.939 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.532 -6.722 -5.615 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.786 -6.382 -7.213 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.265 -4.704 -7.497 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.866 -5.512 -5.962 1.00 0.00 H new ATOM 441 N HIS A 30 -7.373 -3.535 -3.071 1.00 0.00 N ATOM 442 CA HIS A 30 -6.611 -3.669 -1.834 1.00 0.00 C ATOM 443 C HIS A 30 -6.384 -5.139 -1.493 1.00 0.00 C ATOM 444 O HIS A 30 -5.564 -5.468 -0.636 1.00 0.00 O ATOM 445 CB HIS A 30 -7.340 -2.974 -0.683 1.00 0.00 C ATOM 446 CG HIS A 30 -7.490 -1.497 -0.875 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.272 -0.718 -1.961 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.911 -0.646 0.125 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.562 0.575 -1.600 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.946 0.591 -0.337 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.358 -3.306 -2.937 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.641 -3.193 -1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.328 -3.419 -0.568 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.797 -3.158 0.244 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.952 -1.033 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.172 -0.944 1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.488 1.438 -2.245 1.00 0.00 H new ATOM 459 N TYR A 31 -7.115 -6.018 -2.170 1.00 0.00 N ATOM 460 CA TYR A 31 -6.995 -7.452 -1.937 1.00 0.00 C ATOM 461 C TYR A 31 -6.914 -8.214 -3.256 1.00 0.00 C ATOM 462 O TYR A 31 -7.898 -8.772 -3.742 1.00 0.00 O ATOM 463 CB TYR A 31 -8.182 -7.958 -1.115 1.00 0.00 C ATOM 464 CG TYR A 31 -8.435 -7.155 0.141 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.497 -7.119 1.167 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.610 -6.433 0.303 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.724 -6.388 2.316 1.00 0.00 C ATOM 468 CE2 TYR A 31 -9.844 -5.697 1.448 1.00 0.00 C ATOM 469 CZ TYR A 31 -8.899 -5.678 2.452 1.00 0.00 C ATOM 470 OH TYR A 31 -9.129 -4.948 3.596 1.00 0.00 O ATOM 0 H TYR A 31 -7.797 -5.762 -2.884 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.075 -7.627 -1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.078 -7.938 -1.736 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.007 -8.999 -0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.575 -7.672 1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.354 -6.447 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.986 -6.372 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.762 -5.139 1.556 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.002 -4.506 3.532 1.00 0.00 H new ATOM 480 N PRO A 32 -5.713 -8.238 -3.851 1.00 0.00 N ATOM 481 CA PRO A 32 -5.472 -8.929 -5.122 1.00 0.00 C ATOM 482 C PRO A 32 -5.542 -10.446 -4.980 1.00 0.00 C ATOM 483 O PRO A 32 -4.648 -11.066 -4.403 1.00 0.00 O ATOM 484 CB PRO A 32 -4.054 -8.492 -5.500 1.00 0.00 C ATOM 485 CG PRO A 32 -3.405 -8.148 -4.205 1.00 0.00 C ATOM 486 CD PRO A 32 -4.495 -7.594 -3.330 1.00 0.00 C ATOM 0 HA PRO A 32 -6.224 -8.679 -5.871 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.517 -9.291 -6.012 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.070 -7.636 -6.174 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.949 -9.028 -3.751 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.610 -7.416 -4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.330 -7.837 -2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.553 -6.508 -3.400 1.00 0.00 H new ATOM 494 N ASP A 33 -6.607 -11.036 -5.510 1.00 0.00 N ATOM 495 CA ASP A 33 -6.792 -12.481 -5.443 1.00 0.00 C ATOM 496 C ASP A 33 -5.559 -13.212 -5.965 1.00 0.00 C ATOM 497 O ASP A 33 -4.582 -12.586 -6.376 1.00 0.00 O ATOM 498 CB ASP A 33 -8.025 -12.897 -6.247 1.00 0.00 C ATOM 499 CG ASP A 33 -9.269 -12.135 -5.833 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.599 -12.147 -4.629 1.00 0.00 O ATOM 501 OD2 ASP A 33 -9.913 -11.528 -6.714 1.00 0.00 O ATOM 0 H ASP A 33 -7.355 -10.537 -5.991 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.940 -12.755 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.837 -12.731 -7.308 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.197 -13.966 -6.117 1.00 0.00 H new ATOM 506 N VAL A 34 -5.612 -14.540 -5.945 1.00 0.00 N ATOM 507 CA VAL A 34 -4.499 -15.356 -6.416 1.00 0.00 C ATOM 508 C VAL A 34 -4.154 -15.032 -7.865 1.00 0.00 C ATOM 509 O VAL A 34 -2.990 -15.071 -8.262 1.00 0.00 O ATOM 510 CB VAL A 34 -4.816 -16.859 -6.299 1.00 0.00 C ATOM 511 CG1 VAL A 34 -5.955 -17.238 -7.235 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.576 -17.689 -6.592 1.00 0.00 C ATOM 0 H VAL A 34 -6.413 -15.074 -5.608 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.644 -15.122 -5.781 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.132 -17.068 -5.277 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.166 -18.303 -7.139 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.846 -16.667 -6.974 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.670 -17.015 -8.263 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.818 -18.748 -6.505 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.228 -17.478 -7.603 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.792 -17.436 -5.878 1.00 0.00 H new ATOM 522 N PHE A 35 -5.176 -14.710 -8.653 1.00 0.00 N ATOM 523 CA PHE A 35 -4.982 -14.379 -10.059 1.00 0.00 C ATOM 524 C PHE A 35 -4.210 -13.071 -10.209 1.00 0.00 C ATOM 525 O PHE A 35 -3.609 -12.809 -11.250 1.00 0.00 O ATOM 526 CB PHE A 35 -6.333 -14.270 -10.771 1.00 0.00 C ATOM 527 CG PHE A 35 -6.826 -15.578 -11.322 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.029 -16.335 -12.164 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.088 -16.049 -10.998 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.480 -17.539 -12.673 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.545 -17.251 -11.502 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.740 -17.997 -12.342 1.00 0.00 C ATOM 0 H PHE A 35 -6.146 -14.672 -8.341 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.400 -15.179 -10.517 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.072 -13.877 -10.073 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.249 -13.550 -11.585 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.043 -15.981 -12.426 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.722 -15.469 -10.343 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.848 -18.120 -13.328 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.530 -17.608 -11.240 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.096 -18.936 -12.739 1.00 0.00 H new ATOM 542 N ALA A 36 -4.232 -12.255 -9.160 1.00 0.00 N ATOM 543 CA ALA A 36 -3.533 -10.976 -9.173 1.00 0.00 C ATOM 544 C ALA A 36 -2.134 -11.109 -8.584 1.00 0.00 C ATOM 545 O ALA A 36 -1.152 -10.678 -9.190 1.00 0.00 O ATOM 546 CB ALA A 36 -4.332 -9.931 -8.410 1.00 0.00 C ATOM 0 H ALA A 36 -4.726 -12.457 -8.291 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.433 -10.655 -10.210 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.798 -8.981 -8.428 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.309 -9.807 -8.877 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.462 -10.255 -7.377 1.00 0.00 H new ATOM 552 N ARG A 37 -2.049 -11.707 -7.401 1.00 0.00 N ATOM 553 CA ARG A 37 -0.768 -11.895 -6.729 1.00 0.00 C ATOM 554 C ARG A 37 0.175 -12.739 -7.583 1.00 0.00 C ATOM 555 O ARG A 37 1.379 -12.492 -7.623 1.00 0.00 O ATOM 556 CB ARG A 37 -0.975 -12.562 -5.368 1.00 0.00 C ATOM 557 CG ARG A 37 -1.372 -11.590 -4.268 1.00 0.00 C ATOM 558 CD ARG A 37 -0.930 -12.086 -2.901 1.00 0.00 C ATOM 559 NE ARG A 37 -1.865 -13.060 -2.343 1.00 0.00 N ATOM 560 CZ ARG A 37 -3.097 -12.756 -1.954 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.542 -11.512 -2.061 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.889 -13.699 -1.457 1.00 0.00 N ATOM 0 H ARG A 37 -2.852 -12.070 -6.887 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.317 -10.914 -6.580 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.746 -13.327 -5.461 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.055 -13.070 -5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.926 -10.615 -4.464 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.453 -11.453 -4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.059 -12.538 -2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.839 -11.240 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.554 -14.027 -2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.937 -10.785 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.489 -11.282 -1.761 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.551 -14.658 -1.374 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.836 -13.465 -1.158 1.00 0.00 H new ATOM 576 N GLU A 38 -0.383 -13.735 -8.264 1.00 0.00 N ATOM 577 CA GLU A 38 0.408 -14.615 -9.115 1.00 0.00 C ATOM 578 C GLU A 38 0.955 -13.858 -10.321 1.00 0.00 C ATOM 579 O GLU A 38 2.163 -13.838 -10.560 1.00 0.00 O ATOM 580 CB GLU A 38 -0.435 -15.803 -9.584 1.00 0.00 C ATOM 581 CG GLU A 38 -0.607 -16.882 -8.527 1.00 0.00 C ATOM 582 CD GLU A 38 -0.958 -18.230 -9.124 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.395 -18.577 -10.183 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.797 -18.941 -8.531 1.00 0.00 O ATOM 0 H GLU A 38 -1.379 -13.952 -8.243 1.00 0.00 H new ATOM 0 HA GLU A 38 1.249 -14.985 -8.528 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.418 -15.443 -9.887 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.030 -16.242 -10.467 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.314 -16.972 -7.951 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.390 -16.582 -7.830 1.00 0.00 H new ATOM 591 N ARG A 39 0.057 -13.236 -11.079 1.00 0.00 N ATOM 592 CA ARG A 39 0.449 -12.480 -12.261 1.00 0.00 C ATOM 593 C ARG A 39 1.488 -11.418 -11.909 1.00 0.00 C ATOM 594 O ARG A 39 2.463 -11.224 -12.636 1.00 0.00 O ATOM 595 CB ARG A 39 -0.775 -11.818 -12.899 1.00 0.00 C ATOM 596 CG ARG A 39 -1.487 -12.700 -13.910 1.00 0.00 C ATOM 597 CD ARG A 39 -2.572 -11.935 -14.651 1.00 0.00 C ATOM 598 NE ARG A 39 -2.871 -12.530 -15.951 1.00 0.00 N ATOM 599 CZ ARG A 39 -2.114 -12.356 -17.030 1.00 0.00 C ATOM 600 NH1 ARG A 39 -1.020 -11.608 -16.964 1.00 0.00 N ATOM 601 NH2 ARG A 39 -2.451 -12.930 -18.177 1.00 0.00 N ATOM 0 H ARG A 39 -0.946 -13.241 -10.895 1.00 0.00 H new ATOM 0 HA ARG A 39 0.892 -13.175 -12.974 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.478 -11.540 -12.114 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.464 -10.896 -13.390 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.764 -13.092 -14.625 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.928 -13.557 -13.400 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.478 -11.913 -14.045 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.256 -10.901 -14.790 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.706 -13.110 -16.036 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.758 -11.165 -16.084 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.441 -11.476 -17.794 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.291 -13.505 -18.232 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.870 -12.796 -19.004 1.00 0.00 H new ATOM 615 N LEU A 40 1.272 -10.735 -10.791 1.00 0.00 N ATOM 616 CA LEU A 40 2.189 -9.694 -10.342 1.00 0.00 C ATOM 617 C LEU A 40 3.515 -10.295 -9.886 1.00 0.00 C ATOM 618 O LEU A 40 4.578 -9.716 -10.105 1.00 0.00 O ATOM 619 CB LEU A 40 1.561 -8.891 -9.201 1.00 0.00 C ATOM 620 CG LEU A 40 2.047 -7.449 -9.047 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.206 -6.509 -9.895 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.012 -7.028 -7.585 1.00 0.00 C ATOM 0 H LEU A 40 0.470 -10.883 -10.179 1.00 0.00 H new ATOM 0 HA LEU A 40 2.383 -9.028 -11.183 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.481 -8.875 -9.346 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.749 -9.418 -8.266 1.00 0.00 H new ATOM 0 HG LEU A 40 3.078 -7.394 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.567 -5.488 -9.773 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.283 -6.798 -10.943 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.165 -6.567 -9.578 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.361 -5.999 -7.494 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.991 -7.099 -7.210 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.659 -7.684 -7.002 1.00 0.00 H new ATOM 634 N ALA A 41 3.443 -11.460 -9.250 1.00 0.00 N ATOM 635 CA ALA A 41 4.637 -12.143 -8.768 1.00 0.00 C ATOM 636 C ALA A 41 5.731 -12.152 -9.830 1.00 0.00 C ATOM 637 O ALA A 41 6.914 -12.015 -9.518 1.00 0.00 O ATOM 638 CB ALA A 41 4.298 -13.564 -8.343 1.00 0.00 C ATOM 0 H ALA A 41 2.570 -11.950 -9.057 1.00 0.00 H new ATOM 0 HA ALA A 41 5.013 -11.597 -7.902 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.199 -14.062 -7.985 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.557 -13.538 -7.544 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.895 -14.112 -9.195 1.00 0.00 H new ATOM 644 N ALA A 42 5.328 -12.316 -11.085 1.00 0.00 N ATOM 645 CA ALA A 42 6.275 -12.342 -12.194 1.00 0.00 C ATOM 646 C ALA A 42 6.493 -10.944 -12.763 1.00 0.00 C ATOM 647 O ALA A 42 7.481 -10.690 -13.452 1.00 0.00 O ATOM 648 CB ALA A 42 5.787 -13.287 -13.282 1.00 0.00 C ATOM 0 H ALA A 42 4.353 -12.433 -11.360 1.00 0.00 H new ATOM 0 HA ALA A 42 7.231 -12.704 -11.815 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.503 -13.297 -14.104 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.690 -14.293 -12.873 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.818 -12.949 -13.649 1.00 0.00 H new ATOM 654 N LYS A 43 5.564 -10.040 -12.470 1.00 0.00 N ATOM 655 CA LYS A 43 5.655 -8.667 -12.952 1.00 0.00 C ATOM 656 C LYS A 43 6.735 -7.896 -12.200 1.00 0.00 C ATOM 657 O LYS A 43 7.363 -6.992 -12.751 1.00 0.00 O ATOM 658 CB LYS A 43 4.306 -7.960 -12.795 1.00 0.00 C ATOM 659 CG LYS A 43 4.307 -6.529 -13.304 1.00 0.00 C ATOM 660 CD LYS A 43 2.915 -6.086 -13.724 1.00 0.00 C ATOM 661 CE LYS A 43 2.822 -4.572 -13.835 1.00 0.00 C ATOM 662 NZ LYS A 43 3.772 -4.030 -14.845 1.00 0.00 N ATOM 0 H LYS A 43 4.740 -10.234 -11.901 1.00 0.00 H new ATOM 0 HA LYS A 43 5.923 -8.696 -14.008 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.544 -8.527 -13.330 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.024 -7.962 -11.742 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.682 -5.865 -12.525 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.988 -6.443 -14.151 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.662 -6.538 -14.683 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.184 -6.444 -12.999 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.805 -4.290 -14.105 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.030 -4.123 -12.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.630 -3.004 -14.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.748 -4.218 -14.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.602 -4.489 -15.763 1.00 0.00 H new ATOM 676 N ILE A 44 6.947 -8.261 -10.940 1.00 0.00 N ATOM 677 CA ILE A 44 7.953 -7.605 -10.114 1.00 0.00 C ATOM 678 C ILE A 44 8.965 -8.613 -9.576 1.00 0.00 C ATOM 679 O ILE A 44 9.841 -8.265 -8.784 1.00 0.00 O ATOM 680 CB ILE A 44 7.311 -6.858 -8.930 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.221 -7.718 -8.287 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.738 -5.526 -9.393 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.466 -7.012 -7.183 1.00 0.00 C ATOM 0 H ILE A 44 6.436 -9.007 -10.469 1.00 0.00 H new ATOM 0 HA ILE A 44 8.464 -6.885 -10.753 1.00 0.00 H new ATOM 0 HB ILE A 44 8.080 -6.661 -8.183 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.515 -8.030 -9.057 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.675 -8.624 -7.884 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.288 -5.009 -8.545 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.536 -4.912 -9.810 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.979 -5.702 -10.156 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.710 -7.682 -6.774 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.161 -6.724 -6.394 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.983 -6.121 -7.585 1.00 0.00 H new ATOM 695 N ASP A 45 8.838 -9.861 -10.014 1.00 0.00 N ATOM 696 CA ASP A 45 9.743 -10.918 -9.579 1.00 0.00 C ATOM 697 C ASP A 45 9.708 -11.074 -8.062 1.00 0.00 C ATOM 698 O ASP A 45 10.745 -11.043 -7.400 1.00 0.00 O ATOM 699 CB ASP A 45 11.170 -10.620 -10.041 1.00 0.00 C ATOM 700 CG ASP A 45 11.469 -11.199 -11.409 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.687 -12.425 -11.499 1.00 0.00 O ATOM 702 OD2 ASP A 45 11.487 -10.425 -12.389 1.00 0.00 O ATOM 0 H ASP A 45 8.118 -10.165 -10.669 1.00 0.00 H new ATOM 0 HA ASP A 45 9.412 -11.854 -10.030 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.323 -9.541 -10.065 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.876 -11.026 -9.316 1.00 0.00 H new ATOM 707 N LEU A 46 8.507 -11.241 -7.517 1.00 0.00 N ATOM 708 CA LEU A 46 8.336 -11.400 -6.077 1.00 0.00 C ATOM 709 C LEU A 46 7.454 -12.605 -5.765 1.00 0.00 C ATOM 710 O LEU A 46 6.558 -12.965 -6.528 1.00 0.00 O ATOM 711 CB LEU A 46 7.723 -10.136 -5.474 1.00 0.00 C ATOM 712 CG LEU A 46 8.703 -9.011 -5.136 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.955 -7.717 -4.854 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.569 -9.398 -3.945 1.00 0.00 C ATOM 0 H LEU A 46 7.638 -11.270 -8.051 1.00 0.00 H new ATOM 0 HA LEU A 46 9.318 -11.566 -5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.981 -9.747 -6.172 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.191 -10.413 -4.564 1.00 0.00 H new ATOM 0 HG LEU A 46 9.353 -8.851 -5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.669 -6.929 -4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.379 -7.431 -5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.281 -7.863 -4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.260 -8.586 -3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.934 -9.586 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.134 -10.299 -4.183 1.00 0.00 H new ATOM 726 N PRO A 47 7.712 -13.244 -4.613 1.00 0.00 N ATOM 727 CA PRO A 47 6.951 -14.416 -4.171 1.00 0.00 C ATOM 728 C PRO A 47 5.523 -14.063 -3.769 1.00 0.00 C ATOM 729 O PRO A 47 5.293 -13.085 -3.058 1.00 0.00 O ATOM 730 CB PRO A 47 7.740 -14.914 -2.957 1.00 0.00 C ATOM 731 CG PRO A 47 8.450 -13.708 -2.447 1.00 0.00 C ATOM 732 CD PRO A 47 8.765 -12.871 -3.655 1.00 0.00 C ATOM 0 HA PRO A 47 6.848 -15.157 -4.964 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.078 -15.334 -2.200 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.443 -15.699 -3.236 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.827 -13.157 -1.742 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.361 -13.986 -1.917 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.739 -11.806 -3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.759 -13.088 -4.046 1.00 0.00 H new ATOM 740 N GLU A 48 4.568 -14.865 -4.229 1.00 0.00 N ATOM 741 CA GLU A 48 3.162 -14.635 -3.917 1.00 0.00 C ATOM 742 C GLU A 48 2.976 -14.344 -2.430 1.00 0.00 C ATOM 743 O GLU A 48 1.972 -13.757 -2.024 1.00 0.00 O ATOM 744 CB GLU A 48 2.322 -15.849 -4.319 1.00 0.00 C ATOM 745 CG GLU A 48 0.891 -15.502 -4.695 1.00 0.00 C ATOM 746 CD GLU A 48 -0.002 -16.723 -4.779 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.337 -17.656 -5.537 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.042 -16.747 -4.087 1.00 0.00 O ATOM 0 H GLU A 48 4.742 -15.679 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 48 2.827 -13.767 -4.485 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.800 -16.347 -5.163 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.309 -16.561 -3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.484 -14.809 -3.959 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.886 -14.986 -5.655 1.00 0.00 H new ATOM 755 N ALA A 49 3.948 -14.757 -1.626 1.00 0.00 N ATOM 756 CA ALA A 49 3.893 -14.539 -0.185 1.00 0.00 C ATOM 757 C ALA A 49 4.248 -13.099 0.166 1.00 0.00 C ATOM 758 O ALA A 49 3.627 -12.491 1.038 1.00 0.00 O ATOM 759 CB ALA A 49 4.827 -15.505 0.530 1.00 0.00 C ATOM 0 H ALA A 49 4.784 -15.245 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 49 2.872 -14.725 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.776 -15.332 1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.526 -16.530 0.313 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.849 -15.346 0.185 1.00 0.00 H new ATOM 765 N ARG A 50 5.251 -12.557 -0.518 1.00 0.00 N ATOM 766 CA ARG A 50 5.690 -11.189 -0.275 1.00 0.00 C ATOM 767 C ARG A 50 4.560 -10.200 -0.547 1.00 0.00 C ATOM 768 O ARG A 50 4.237 -9.364 0.298 1.00 0.00 O ATOM 769 CB ARG A 50 6.898 -10.854 -1.153 1.00 0.00 C ATOM 770 CG ARG A 50 8.232 -11.171 -0.500 1.00 0.00 C ATOM 771 CD ARG A 50 8.747 -9.997 0.317 1.00 0.00 C ATOM 772 NE ARG A 50 9.860 -10.377 1.183 1.00 0.00 N ATOM 773 CZ ARG A 50 9.708 -11.029 2.331 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.498 -11.371 2.748 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.771 -11.340 3.063 1.00 0.00 N ATOM 0 H ARG A 50 5.774 -13.045 -1.245 1.00 0.00 H new ATOM 0 HA ARG A 50 5.978 -11.107 0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.821 -11.407 -2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.870 -9.794 -1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.124 -12.044 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.962 -11.429 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.067 -9.201 -0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.936 -9.595 0.925 1.00 0.00 H new ATOM 0 HE ARG A 50 10.805 -10.129 0.891 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.679 -11.134 2.187 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.385 -11.871 3.630 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.704 -11.078 2.744 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.655 -11.840 3.944 1.00 0.00 H new ATOM 789 N ILE A 51 3.965 -10.300 -1.731 1.00 0.00 N ATOM 790 CA ILE A 51 2.872 -9.415 -2.112 1.00 0.00 C ATOM 791 C ILE A 51 1.836 -9.308 -0.998 1.00 0.00 C ATOM 792 O ILE A 51 1.413 -8.211 -0.636 1.00 0.00 O ATOM 793 CB ILE A 51 2.176 -9.902 -3.398 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.148 -9.854 -4.579 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.943 -9.059 -3.686 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.816 -10.840 -5.676 1.00 0.00 C ATOM 0 H ILE A 51 4.222 -10.985 -2.442 1.00 0.00 H new ATOM 0 HA ILE A 51 3.310 -8.433 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 51 1.860 -10.935 -3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.151 -8.847 -4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.157 -10.052 -4.217 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.463 -9.416 -4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.245 -9.139 -2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.236 -8.017 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.547 -10.750 -6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.842 -11.853 -5.275 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.820 -10.629 -6.066 1.00 0.00 H new ATOM 808 N GLN A 52 1.434 -10.454 -0.459 1.00 0.00 N ATOM 809 CA GLN A 52 0.449 -10.488 0.615 1.00 0.00 C ATOM 810 C GLN A 52 0.837 -9.533 1.740 1.00 0.00 C ATOM 811 O GLN A 52 0.006 -8.770 2.234 1.00 0.00 O ATOM 812 CB GLN A 52 0.309 -11.910 1.163 1.00 0.00 C ATOM 813 CG GLN A 52 0.535 -12.989 0.117 1.00 0.00 C ATOM 814 CD GLN A 52 -0.221 -14.266 0.424 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.369 -14.437 0.010 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.418 -15.173 1.154 1.00 0.00 N ATOM 0 H GLN A 52 1.775 -11.371 -0.748 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.509 -10.168 0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.021 -12.049 1.976 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.687 -12.030 1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.226 -12.614 -0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.601 -13.209 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.368 -14.991 1.476 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.042 -16.052 1.392 1.00 0.00 H new ATOM 825 N VAL A 53 2.103 -9.581 2.141 1.00 0.00 N ATOM 826 CA VAL A 53 2.601 -8.720 3.206 1.00 0.00 C ATOM 827 C VAL A 53 2.551 -7.253 2.795 1.00 0.00 C ATOM 828 O VAL A 53 1.862 -6.446 3.420 1.00 0.00 O ATOM 829 CB VAL A 53 4.047 -9.085 3.593 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.482 -8.307 4.826 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.174 -10.583 3.826 1.00 0.00 C ATOM 0 H VAL A 53 2.803 -10.208 1.744 1.00 0.00 H new ATOM 0 HA VAL A 53 1.952 -8.875 4.068 1.00 0.00 H new ATOM 0 HB VAL A 53 4.706 -8.811 2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.506 -8.578 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.431 -7.238 4.619 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.822 -8.547 5.659 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.202 -10.823 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.505 -10.884 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.906 -11.117 2.914 1.00 0.00 H new ATOM 841 N TRP A 54 3.286 -6.915 1.742 1.00 0.00 N ATOM 842 CA TRP A 54 3.324 -5.543 1.248 1.00 0.00 C ATOM 843 C TRP A 54 1.928 -4.930 1.230 1.00 0.00 C ATOM 844 O TRP A 54 1.741 -3.779 1.626 1.00 0.00 O ATOM 845 CB TRP A 54 3.929 -5.503 -0.157 1.00 0.00 C ATOM 846 CG TRP A 54 4.160 -4.112 -0.666 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.328 -3.407 -0.623 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.196 -3.257 -1.291 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.149 -2.165 -1.183 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.850 -2.049 -1.602 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.845 -3.396 -1.620 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.197 -0.989 -2.225 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.199 -2.343 -2.238 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.875 -1.152 -2.536 1.00 0.00 C ATOM 0 H TRP A 54 3.863 -7.570 1.214 1.00 0.00 H new ATOM 0 HA TRP A 54 3.948 -4.958 1.923 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.876 -6.042 -0.152 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.267 -6.028 -0.845 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.257 -3.772 -0.210 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.867 -1.446 -1.272 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.316 -4.310 -1.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.716 -0.070 -2.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.155 -2.439 -2.496 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.342 -0.347 -3.021 1.00 0.00 H new ATOM 865 N PHE A 55 0.952 -5.705 0.772 1.00 0.00 N ATOM 866 CA PHE A 55 -0.428 -5.237 0.704 1.00 0.00 C ATOM 867 C PHE A 55 -1.027 -5.105 2.100 1.00 0.00 C ATOM 868 O PHE A 55 -1.813 -4.196 2.367 1.00 0.00 O ATOM 869 CB PHE A 55 -1.273 -6.197 -0.138 1.00 0.00 C ATOM 870 CG PHE A 55 -1.270 -5.870 -1.604 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.107 -5.980 -2.349 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.431 -5.456 -2.237 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.101 -5.679 -3.698 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.431 -5.154 -3.586 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.265 -5.266 -4.318 1.00 0.00 C ATOM 0 H PHE A 55 1.090 -6.660 0.442 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.429 -4.254 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.901 -7.212 0.000 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.300 -6.181 0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.805 -6.305 -1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.346 -5.368 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.813 -5.766 -4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.342 -4.831 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.263 -5.031 -5.372 1.00 0.00 H new ATOM 885 N SER A 56 -0.651 -6.019 2.988 1.00 0.00 N ATOM 886 CA SER A 56 -1.153 -6.008 4.357 1.00 0.00 C ATOM 887 C SER A 56 -0.785 -4.706 5.060 1.00 0.00 C ATOM 888 O SER A 56 -1.655 -3.974 5.529 1.00 0.00 O ATOM 889 CB SER A 56 -0.593 -7.200 5.138 1.00 0.00 C ATOM 890 OG SER A 56 -1.093 -7.220 6.464 1.00 0.00 O ATOM 0 H SER A 56 0.000 -6.777 2.784 1.00 0.00 H new ATOM 0 HA SER A 56 -2.240 -6.086 4.320 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.859 -8.128 4.632 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.496 -7.148 5.157 1.00 0.00 H new ATOM 0 HG SER A 56 -0.722 -7.991 6.942 1.00 0.00 H new ATOM 896 N ASN A 57 0.512 -4.424 5.130 1.00 0.00 N ATOM 897 CA ASN A 57 0.997 -3.211 5.776 1.00 0.00 C ATOM 898 C ASN A 57 0.363 -1.971 5.152 1.00 0.00 C ATOM 899 O ASN A 57 0.071 -0.995 5.844 1.00 0.00 O ATOM 900 CB ASN A 57 2.521 -3.125 5.671 1.00 0.00 C ATOM 901 CG ASN A 57 3.220 -3.815 6.826 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.215 -3.320 7.954 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.825 -4.965 6.551 1.00 0.00 N ATOM 0 H ASN A 57 1.246 -5.020 4.747 1.00 0.00 H new ATOM 0 HA ASN A 57 0.714 -3.253 6.828 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.844 -3.576 4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.822 -2.078 5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.311 -5.475 7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.804 -5.338 5.602 1.00 0.00 H new ATOM 910 N ARG A 58 0.153 -2.018 3.840 1.00 0.00 N ATOM 911 CA ARG A 58 -0.446 -0.899 3.122 1.00 0.00 C ATOM 912 C ARG A 58 -1.811 -0.546 3.706 1.00 0.00 C ATOM 913 O ARG A 58 -2.082 0.613 4.020 1.00 0.00 O ATOM 914 CB ARG A 58 -0.586 -1.235 1.636 1.00 0.00 C ATOM 915 CG ARG A 58 0.717 -1.122 0.862 1.00 0.00 C ATOM 916 CD ARG A 58 1.007 0.317 0.467 1.00 0.00 C ATOM 917 NE ARG A 58 2.403 0.507 0.081 1.00 0.00 N ATOM 918 CZ ARG A 58 3.422 0.382 0.924 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.202 0.069 2.193 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.664 0.571 0.498 1.00 0.00 N ATOM 0 H ARG A 58 0.389 -2.818 3.253 1.00 0.00 H new ATOM 0 HA ARG A 58 0.211 -0.036 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.972 -2.250 1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.324 -0.568 1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.537 -1.506 1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.665 -1.743 -0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.359 0.603 -0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.768 0.977 1.301 1.00 0.00 H new ATOM 0 HE ARG A 58 2.606 0.749 -0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.248 -0.077 2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.986 -0.026 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.837 0.813 -0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.446 0.475 1.146 1.00 0.00 H new