USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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=-0.00128 USER MOD Single : A 16 GLN : amide:sc= -3.04 K(o=-3,f=-5.3!) USER MOD Single : A 18 GLN : amide:sc= -0.844 K(o=-0.84,f=-2.1) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0218 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.0215 F(o=-0.58,f=-0.021) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.776 X(o=-0.78,f=-0.86) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.091 -2.754 -3.714 1.00 0.00 N ATOM 191 CA THR A 15 12.728 -1.699 -4.492 1.00 0.00 C ATOM 192 C THR A 15 11.692 -0.843 -5.211 1.00 0.00 C ATOM 193 O THR A 15 10.601 -1.311 -5.530 1.00 0.00 O ATOM 194 CB THR A 15 13.707 -2.280 -5.531 1.00 0.00 C ATOM 195 OG1 THR A 15 12.979 -2.865 -6.616 1.00 0.00 O ATOM 196 CG2 THR A 15 14.610 -3.328 -4.896 1.00 0.00 C ATOM 0 HA THR A 15 13.282 -1.079 -3.788 1.00 0.00 H new ATOM 0 HB THR A 15 14.328 -1.467 -5.907 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.608 -3.231 -7.273 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.292 -3.724 -5.648 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.184 -2.873 -4.089 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.001 -4.139 -4.496 1.00 0.00 H new ATOM 204 N GLN A 16 12.043 0.415 -5.462 1.00 0.00 N ATOM 205 CA GLN A 16 11.142 1.337 -6.143 1.00 0.00 C ATOM 206 C GLN A 16 10.559 0.698 -7.400 1.00 0.00 C ATOM 207 O GLN A 16 9.438 1.009 -7.801 1.00 0.00 O ATOM 208 CB GLN A 16 11.878 2.628 -6.507 1.00 0.00 C ATOM 209 CG GLN A 16 10.950 3.774 -6.874 1.00 0.00 C ATOM 210 CD GLN A 16 10.309 3.591 -8.236 1.00 0.00 C ATOM 211 OE1 GLN A 16 10.819 2.856 -9.082 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.183 4.261 -8.455 1.00 0.00 N ATOM 0 H GLN A 16 12.944 0.818 -5.204 1.00 0.00 H new ATOM 0 HA GLN A 16 10.323 1.574 -5.464 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.501 2.931 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.547 2.431 -7.344 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.170 3.861 -6.118 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.511 4.709 -6.863 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.795 4.859 -7.725 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.706 4.177 -9.353 1.00 0.00 H new ATOM 221 N GLU A 17 11.327 -0.194 -8.016 1.00 0.00 N ATOM 222 CA GLU A 17 10.886 -0.875 -9.228 1.00 0.00 C ATOM 223 C GLU A 17 9.712 -1.803 -8.934 1.00 0.00 C ATOM 224 O GLU A 17 8.840 -2.004 -9.779 1.00 0.00 O ATOM 225 CB GLU A 17 12.040 -1.671 -9.841 1.00 0.00 C ATOM 226 CG GLU A 17 13.004 -0.821 -10.651 1.00 0.00 C ATOM 227 CD GLU A 17 14.118 -1.638 -11.276 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.671 -2.516 -10.581 1.00 0.00 O ATOM 229 OE2 GLU A 17 14.437 -1.399 -12.460 1.00 0.00 O ATOM 0 H GLU A 17 12.258 -0.462 -7.696 1.00 0.00 H new ATOM 0 HA GLU A 17 10.558 -0.118 -9.941 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.591 -2.169 -9.043 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.631 -2.452 -10.482 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.454 -0.303 -11.436 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.437 -0.056 -10.007 1.00 0.00 H new ATOM 236 N GLN A 18 9.697 -2.366 -7.730 1.00 0.00 N ATOM 237 CA GLN A 18 8.631 -3.275 -7.325 1.00 0.00 C ATOM 238 C GLN A 18 7.492 -2.512 -6.657 1.00 0.00 C ATOM 239 O GLN A 18 6.319 -2.793 -6.901 1.00 0.00 O ATOM 240 CB GLN A 18 9.176 -4.341 -6.373 1.00 0.00 C ATOM 241 CG GLN A 18 10.301 -5.172 -6.969 1.00 0.00 C ATOM 242 CD GLN A 18 10.919 -6.124 -5.964 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.948 -5.845 -4.764 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.417 -7.255 -6.449 1.00 0.00 N ATOM 0 H GLN A 18 10.411 -2.209 -7.018 1.00 0.00 H new ATOM 0 HA GLN A 18 8.242 -3.762 -8.219 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.535 -3.856 -5.465 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.362 -5.004 -6.079 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.918 -5.742 -7.815 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.073 -4.507 -7.356 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.371 -7.444 -7.450 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.845 -7.934 -5.820 1.00 0.00 H new ATOM 253 N ILE A 19 7.846 -1.550 -5.811 1.00 0.00 N ATOM 254 CA ILE A 19 6.853 -0.748 -5.108 1.00 0.00 C ATOM 255 C ILE A 19 5.885 -0.091 -6.086 1.00 0.00 C ATOM 256 O ILE A 19 4.698 0.049 -5.799 1.00 0.00 O ATOM 257 CB ILE A 19 7.517 0.343 -4.248 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.500 -0.285 -3.258 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.460 1.153 -3.512 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.157 0.719 -2.338 1.00 0.00 C ATOM 0 H ILE A 19 8.813 -1.307 -5.596 1.00 0.00 H new ATOM 0 HA ILE A 19 6.302 -1.427 -4.457 1.00 0.00 H new ATOM 0 HB ILE A 19 8.071 1.015 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.973 -1.026 -2.657 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.273 -0.816 -3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.945 1.920 -2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.795 1.626 -4.235 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.882 0.494 -2.865 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.840 0.202 -1.664 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.712 1.446 -2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.393 1.233 -1.755 1.00 0.00 H new ATOM 272 N GLU A 20 6.403 0.310 -7.244 1.00 0.00 N ATOM 273 CA GLU A 20 5.584 0.953 -8.264 1.00 0.00 C ATOM 274 C GLU A 20 4.493 0.008 -8.760 1.00 0.00 C ATOM 275 O GLU A 20 3.337 0.404 -8.911 1.00 0.00 O ATOM 276 CB GLU A 20 6.454 1.405 -9.438 1.00 0.00 C ATOM 277 CG GLU A 20 7.332 0.301 -10.005 1.00 0.00 C ATOM 278 CD GLU A 20 8.126 0.752 -11.215 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.183 1.390 -11.028 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.691 0.466 -12.351 1.00 0.00 O ATOM 0 H GLU A 20 7.385 0.201 -7.498 1.00 0.00 H new ATOM 0 HA GLU A 20 5.109 1.826 -7.816 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.811 1.789 -10.230 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.087 2.231 -9.113 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.019 -0.045 -9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.708 -0.549 -10.281 1.00 0.00 H new ATOM 287 N ALA A 21 4.868 -1.242 -9.011 1.00 0.00 N ATOM 288 CA ALA A 21 3.923 -2.242 -9.488 1.00 0.00 C ATOM 289 C ALA A 21 3.036 -2.744 -8.353 1.00 0.00 C ATOM 290 O ALA A 21 1.879 -3.107 -8.570 1.00 0.00 O ATOM 291 CB ALA A 21 4.665 -3.404 -10.133 1.00 0.00 C ATOM 0 H ALA A 21 5.821 -1.586 -8.891 1.00 0.00 H new ATOM 0 HA ALA A 21 3.283 -1.774 -10.236 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.946 -4.144 -10.485 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.252 -3.038 -10.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.329 -3.863 -9.401 1.00 0.00 H new ATOM 297 N LEU A 22 3.585 -2.764 -7.144 1.00 0.00 N ATOM 298 CA LEU A 22 2.843 -3.222 -5.974 1.00 0.00 C ATOM 299 C LEU A 22 1.804 -2.189 -5.549 1.00 0.00 C ATOM 300 O LEU A 22 0.813 -2.523 -4.899 1.00 0.00 O ATOM 301 CB LEU A 22 3.801 -3.503 -4.816 1.00 0.00 C ATOM 302 CG LEU A 22 4.525 -4.850 -4.856 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.831 -4.777 -4.081 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.634 -5.952 -4.301 1.00 0.00 C ATOM 0 H LEU A 22 4.541 -2.469 -6.948 1.00 0.00 H new ATOM 0 HA LEU A 22 2.325 -4.143 -6.241 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.550 -2.711 -4.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.240 -3.442 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 22 4.755 -5.086 -5.895 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.332 -5.744 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.475 -4.017 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.624 -4.518 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.166 -6.903 -4.337 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.372 -5.722 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.725 -6.021 -4.899 1.00 0.00 H new ATOM 316 N GLU A 23 2.037 -0.934 -5.922 1.00 0.00 N ATOM 317 CA GLU A 23 1.119 0.147 -5.580 1.00 0.00 C ATOM 318 C GLU A 23 -0.025 0.226 -6.587 1.00 0.00 C ATOM 319 O GLU A 23 -1.183 0.415 -6.213 1.00 0.00 O ATOM 320 CB GLU A 23 1.865 1.481 -5.533 1.00 0.00 C ATOM 321 CG GLU A 23 2.504 1.773 -4.186 1.00 0.00 C ATOM 322 CD GLU A 23 2.756 3.252 -3.968 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.808 4.047 -4.134 1.00 0.00 O ATOM 324 OE2 GLU A 23 3.902 3.615 -3.630 1.00 0.00 O ATOM 0 H GLU A 23 2.852 -0.641 -6.460 1.00 0.00 H new ATOM 0 HA GLU A 23 0.700 -0.062 -4.596 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.639 1.482 -6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.171 2.285 -5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.858 1.398 -3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.448 1.233 -4.111 1.00 0.00 H new ATOM 331 N LYS A 24 0.307 0.083 -7.864 1.00 0.00 N ATOM 332 CA LYS A 24 -0.692 0.138 -8.926 1.00 0.00 C ATOM 333 C LYS A 24 -1.749 -0.945 -8.735 1.00 0.00 C ATOM 334 O LYS A 24 -2.928 -0.728 -9.011 1.00 0.00 O ATOM 335 CB LYS A 24 -0.022 -0.024 -10.293 1.00 0.00 C ATOM 336 CG LYS A 24 -0.749 0.697 -11.415 1.00 0.00 C ATOM 337 CD LYS A 24 -0.223 0.281 -12.778 1.00 0.00 C ATOM 338 CE LYS A 24 -1.294 0.407 -13.851 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.287 1.753 -14.486 1.00 0.00 N ATOM 0 H LYS A 24 1.261 -0.072 -8.190 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.181 1.111 -8.881 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.000 0.350 -10.234 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.040 -1.085 -10.534 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.816 0.483 -11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.633 1.774 -11.292 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.634 0.900 -13.043 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.130 -0.749 -12.734 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.135 -0.355 -14.614 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.273 0.218 -13.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.031 1.799 -15.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.464 2.479 -13.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.361 1.923 -14.928 1.00 0.00 H new ATOM 353 N GLU A 25 -1.318 -2.110 -8.260 1.00 0.00 N ATOM 354 CA GLU A 25 -2.230 -3.224 -8.031 1.00 0.00 C ATOM 355 C GLU A 25 -3.053 -3.004 -6.766 1.00 0.00 C ATOM 356 O GLU A 25 -4.140 -3.562 -6.614 1.00 0.00 O ATOM 357 CB GLU A 25 -1.449 -4.537 -7.924 1.00 0.00 C ATOM 358 CG GLU A 25 -2.332 -5.754 -7.709 1.00 0.00 C ATOM 359 CD GLU A 25 -3.313 -5.970 -8.846 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.065 -5.448 -9.953 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.329 -6.663 -8.627 1.00 0.00 O ATOM 0 H GLU A 25 -0.345 -2.306 -8.027 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.911 -3.282 -8.880 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.865 -4.678 -8.834 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.740 -4.462 -7.099 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.705 -6.639 -7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.883 -5.639 -6.776 1.00 0.00 H new ATOM 368 N PHE A 26 -2.526 -2.188 -5.859 1.00 0.00 N ATOM 369 CA PHE A 26 -3.210 -1.894 -4.605 1.00 0.00 C ATOM 370 C PHE A 26 -4.259 -0.803 -4.800 1.00 0.00 C ATOM 371 O PHE A 26 -5.358 -0.879 -4.254 1.00 0.00 O ATOM 372 CB PHE A 26 -2.202 -1.465 -3.537 1.00 0.00 C ATOM 373 CG PHE A 26 -2.835 -1.114 -2.221 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.305 0.167 -1.982 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.960 -2.067 -1.223 1.00 0.00 C ATOM 376 CE1 PHE A 26 -3.887 0.492 -0.772 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.543 -1.748 -0.011 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.006 -0.466 0.215 1.00 0.00 C ATOM 0 H PHE A 26 -1.627 -1.718 -5.969 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.714 -2.802 -4.274 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.484 -2.270 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.642 -0.604 -3.903 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.215 0.920 -2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.598 -3.070 -1.394 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.249 1.495 -0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.637 -2.500 0.758 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.460 -0.214 1.162 1.00 0.00 H new ATOM 388 N GLU A 27 -3.907 0.213 -5.582 1.00 0.00 N ATOM 389 CA GLU A 27 -4.817 1.322 -5.848 1.00 0.00 C ATOM 390 C GLU A 27 -6.092 0.828 -6.526 1.00 0.00 C ATOM 391 O GLU A 27 -7.141 1.467 -6.438 1.00 0.00 O ATOM 392 CB GLU A 27 -4.134 2.372 -6.726 1.00 0.00 C ATOM 393 CG GLU A 27 -3.978 1.946 -8.176 1.00 0.00 C ATOM 394 CD GLU A 27 -3.931 3.125 -9.129 1.00 0.00 C ATOM 395 OE1 GLU A 27 -2.858 3.754 -9.241 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.966 3.417 -9.762 1.00 0.00 O ATOM 0 H GLU A 27 -3.000 0.291 -6.042 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.085 1.776 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.711 3.296 -6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.150 2.594 -6.313 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.065 1.361 -8.283 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.808 1.295 -8.451 1.00 0.00 H new ATOM 403 N ARG A 28 -5.993 -0.312 -7.202 1.00 0.00 N ATOM 404 CA ARG A 28 -7.137 -0.890 -7.897 1.00 0.00 C ATOM 405 C ARG A 28 -7.899 -1.848 -6.985 1.00 0.00 C ATOM 406 O ARG A 28 -9.131 -1.876 -6.985 1.00 0.00 O ATOM 407 CB ARG A 28 -6.677 -1.626 -9.156 1.00 0.00 C ATOM 408 CG ARG A 28 -7.715 -1.642 -10.266 1.00 0.00 C ATOM 409 CD ARG A 28 -7.621 -0.398 -11.136 1.00 0.00 C ATOM 410 NE ARG A 28 -8.438 -0.510 -12.341 1.00 0.00 N ATOM 411 CZ ARG A 28 -8.383 0.354 -13.348 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.555 1.387 -13.296 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.159 0.184 -14.412 1.00 0.00 N ATOM 0 H ARG A 28 -5.132 -0.854 -7.283 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.805 -0.078 -8.183 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.766 -1.157 -9.529 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.422 -2.653 -8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.576 -2.530 -10.883 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.712 -1.709 -9.832 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.940 0.471 -10.561 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.581 -0.230 -11.417 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.086 -1.294 -12.413 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.957 1.521 -12.481 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.516 2.049 -14.071 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.797 -0.610 -14.456 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.117 0.848 -15.185 1.00 0.00 H new ATOM 427 N THR A 29 -7.158 -2.633 -6.209 1.00 0.00 N ATOM 428 CA THR A 29 -7.763 -3.593 -5.294 1.00 0.00 C ATOM 429 C THR A 29 -6.872 -3.834 -4.081 1.00 0.00 C ATOM 430 O THR A 29 -5.717 -4.241 -4.218 1.00 0.00 O ATOM 431 CB THR A 29 -8.036 -4.939 -5.992 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.493 -5.903 -5.036 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.783 -5.456 -6.681 1.00 0.00 C ATOM 0 H THR A 29 -6.138 -2.623 -6.196 1.00 0.00 H new ATOM 0 HA THR A 29 -8.710 -3.163 -4.966 1.00 0.00 H new ATOM 0 HB THR A 29 -8.807 -4.782 -6.746 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.666 -6.755 -5.488 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.001 -6.407 -7.167 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.455 -4.734 -7.429 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.994 -5.598 -5.943 1.00 0.00 H new ATOM 441 N HIS A 30 -7.414 -3.582 -2.895 1.00 0.00 N ATOM 442 CA HIS A 30 -6.667 -3.774 -1.656 1.00 0.00 C ATOM 443 C HIS A 30 -6.468 -5.258 -1.366 1.00 0.00 C ATOM 444 O HIS A 30 -5.668 -5.630 -0.507 1.00 0.00 O ATOM 445 CB HIS A 30 -7.395 -3.107 -0.489 1.00 0.00 C ATOM 446 CG HIS A 30 -7.563 -1.628 -0.653 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.309 -0.821 -1.709 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.046 -0.809 0.346 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.640 0.459 -1.333 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.084 0.437 -0.089 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.368 -3.244 -2.764 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.687 -3.311 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.377 -3.565 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.844 -3.302 0.431 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.940 -1.109 -2.615 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.346 -1.136 1.331 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.552 1.339 -1.953 1.00 0.00 H new ATOM 459 N TYR A 31 -7.199 -6.100 -2.087 1.00 0.00 N ATOM 460 CA TYR A 31 -7.104 -7.544 -1.904 1.00 0.00 C ATOM 461 C TYR A 31 -7.011 -8.257 -3.249 1.00 0.00 C ATOM 462 O TYR A 31 -7.993 -8.783 -3.772 1.00 0.00 O ATOM 463 CB TYR A 31 -8.314 -8.060 -1.123 1.00 0.00 C ATOM 464 CG TYR A 31 -8.590 -7.287 0.146 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.640 -7.212 1.158 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.801 -6.631 0.335 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.888 -6.507 2.320 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.056 -5.922 1.492 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.098 -5.863 2.482 1.00 0.00 C ATOM 470 OH TYR A 31 -9.350 -5.159 3.637 1.00 0.00 O ATOM 0 H TYR A 31 -7.864 -5.808 -2.803 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.197 -7.755 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.195 -8.017 -1.764 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.154 -9.109 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.692 -7.714 1.034 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.555 -6.677 -0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.139 -6.460 3.097 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.001 -5.416 1.621 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.246 -4.765 3.591 1.00 0.00 H new ATOM 480 N PRO A 32 -5.799 -8.279 -3.824 1.00 0.00 N ATOM 481 CA PRO A 32 -5.546 -8.926 -5.114 1.00 0.00 C ATOM 482 C PRO A 32 -5.640 -10.445 -5.029 1.00 0.00 C ATOM 483 O PRO A 32 -4.714 -11.108 -4.560 1.00 0.00 O ATOM 484 CB PRO A 32 -4.116 -8.496 -5.452 1.00 0.00 C ATOM 485 CG PRO A 32 -3.485 -8.210 -4.133 1.00 0.00 C ATOM 486 CD PRO A 32 -4.582 -7.672 -3.258 1.00 0.00 C ATOM 0 HA PRO A 32 -6.281 -8.638 -5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.581 -9.283 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.109 -7.615 -6.094 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.051 -9.113 -3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.677 -7.486 -4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.439 -7.955 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.624 -6.583 -3.290 1.00 0.00 H new ATOM 494 N ASP A 33 -6.762 -10.990 -5.485 1.00 0.00 N ATOM 495 CA ASP A 33 -6.975 -12.433 -5.462 1.00 0.00 C ATOM 496 C ASP A 33 -5.753 -13.172 -5.996 1.00 0.00 C ATOM 497 O ASP A 33 -4.803 -12.555 -6.479 1.00 0.00 O ATOM 498 CB ASP A 33 -8.209 -12.801 -6.287 1.00 0.00 C ATOM 499 CG ASP A 33 -9.488 -12.233 -5.701 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.627 -12.242 -4.460 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.348 -11.779 -6.484 1.00 0.00 O ATOM 0 H ASP A 33 -7.538 -10.455 -5.875 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.136 -12.735 -4.427 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.085 -12.433 -7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.291 -13.886 -6.348 1.00 0.00 H new ATOM 506 N VAL A 34 -5.781 -14.497 -5.904 1.00 0.00 N ATOM 507 CA VAL A 34 -4.676 -15.322 -6.377 1.00 0.00 C ATOM 508 C VAL A 34 -4.336 -15.003 -7.828 1.00 0.00 C ATOM 509 O VAL A 34 -3.175 -15.068 -8.234 1.00 0.00 O ATOM 510 CB VAL A 34 -5.002 -16.823 -6.255 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.171 -17.191 -7.155 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.777 -17.662 -6.587 1.00 0.00 C ATOM 0 H VAL A 34 -6.559 -15.023 -5.505 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.817 -15.093 -5.746 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.289 -17.032 -5.225 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.386 -18.255 -7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.049 -16.614 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.917 -16.968 -8.191 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.025 -18.720 -6.496 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.457 -17.451 -7.607 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.970 -17.417 -5.896 1.00 0.00 H new ATOM 522 N PHE A 35 -5.356 -14.659 -8.607 1.00 0.00 N ATOM 523 CA PHE A 35 -5.166 -14.331 -10.016 1.00 0.00 C ATOM 524 C PHE A 35 -4.396 -13.022 -10.170 1.00 0.00 C ATOM 525 O PHE A 35 -3.851 -12.732 -11.234 1.00 0.00 O ATOM 526 CB PHE A 35 -6.518 -14.226 -10.724 1.00 0.00 C ATOM 527 CG PHE A 35 -7.013 -15.537 -11.267 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.200 -16.321 -12.068 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.292 -15.983 -10.976 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.652 -17.529 -12.568 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.749 -17.189 -11.473 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.929 -17.962 -12.272 1.00 0.00 C ATOM 0 H PHE A 35 -6.323 -14.600 -8.287 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.585 -15.131 -10.474 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.255 -13.829 -10.026 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.436 -13.510 -11.542 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.201 -15.985 -12.305 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.939 -15.382 -10.354 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.007 -18.133 -13.189 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.747 -17.527 -11.237 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.286 -18.903 -12.664 1.00 0.00 H new ATOM 542 N ALA A 36 -4.357 -12.236 -9.099 1.00 0.00 N ATOM 543 CA ALA A 36 -3.654 -10.960 -9.114 1.00 0.00 C ATOM 544 C ALA A 36 -2.230 -11.111 -8.591 1.00 0.00 C ATOM 545 O ALA A 36 -1.270 -10.711 -9.251 1.00 0.00 O ATOM 546 CB ALA A 36 -4.413 -9.929 -8.291 1.00 0.00 C ATOM 0 H ALA A 36 -4.804 -12.461 -8.210 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.600 -10.616 -10.147 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.876 -8.981 -8.311 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.410 -9.791 -8.710 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.498 -10.276 -7.261 1.00 0.00 H new ATOM 552 N ARG A 37 -2.098 -11.691 -7.402 1.00 0.00 N ATOM 553 CA ARG A 37 -0.791 -11.894 -6.790 1.00 0.00 C ATOM 554 C ARG A 37 0.120 -12.702 -7.710 1.00 0.00 C ATOM 555 O ARG A 37 1.318 -12.437 -7.802 1.00 0.00 O ATOM 556 CB ARG A 37 -0.939 -12.607 -5.446 1.00 0.00 C ATOM 557 CG ARG A 37 -1.379 -11.691 -4.315 1.00 0.00 C ATOM 558 CD ARG A 37 -0.878 -12.187 -2.968 1.00 0.00 C ATOM 559 NE ARG A 37 -1.689 -13.288 -2.454 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.836 -13.115 -1.807 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.305 -11.894 -1.596 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.516 -14.168 -1.370 1.00 0.00 N ATOM 0 H ARG A 37 -2.882 -12.029 -6.843 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.338 -10.916 -6.626 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.663 -13.415 -5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.014 -13.066 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.004 -10.683 -4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.467 -11.628 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.157 -12.514 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.888 -11.365 -2.252 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.356 -14.241 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.785 -11.083 -1.931 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.186 -11.765 -1.099 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.158 -15.109 -1.531 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.397 -14.036 -0.873 1.00 0.00 H new ATOM 576 N GLU A 38 -0.458 -13.691 -8.387 1.00 0.00 N ATOM 577 CA GLU A 38 0.303 -14.539 -9.298 1.00 0.00 C ATOM 578 C GLU A 38 0.860 -13.723 -10.461 1.00 0.00 C ATOM 579 O GLU A 38 2.070 -13.698 -10.692 1.00 0.00 O ATOM 580 CB GLU A 38 -0.576 -15.672 -9.829 1.00 0.00 C ATOM 581 CG GLU A 38 -0.767 -16.809 -8.840 1.00 0.00 C ATOM 582 CD GLU A 38 -1.447 -18.014 -9.460 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.144 -17.840 -10.482 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.284 -19.130 -8.924 1.00 0.00 O ATOM 0 H GLU A 38 -1.449 -13.924 -8.322 1.00 0.00 H new ATOM 0 HA GLU A 38 1.138 -14.967 -8.744 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.552 -15.268 -10.098 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.132 -16.067 -10.743 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.204 -17.108 -8.444 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.360 -16.456 -7.996 1.00 0.00 H new ATOM 591 N ARG A 39 -0.030 -13.060 -11.192 1.00 0.00 N ATOM 592 CA ARG A 39 0.372 -12.247 -12.333 1.00 0.00 C ATOM 593 C ARG A 39 1.435 -11.229 -11.927 1.00 0.00 C ATOM 594 O ARG A 39 2.436 -11.053 -12.621 1.00 0.00 O ATOM 595 CB ARG A 39 -0.841 -11.525 -12.923 1.00 0.00 C ATOM 596 CG ARG A 39 -1.603 -12.353 -13.946 1.00 0.00 C ATOM 597 CD ARG A 39 -2.500 -11.481 -14.811 1.00 0.00 C ATOM 598 NE ARG A 39 -3.549 -12.257 -15.467 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.292 -11.792 -16.465 1.00 0.00 C ATOM 600 NH1 ARG A 39 -4.101 -10.561 -16.920 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.228 -12.559 -17.010 1.00 0.00 N ATOM 0 H ARG A 39 -1.034 -13.070 -11.014 1.00 0.00 H new ATOM 0 HA ARG A 39 0.796 -12.909 -13.088 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.518 -11.249 -12.114 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.510 -10.598 -13.392 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.897 -12.891 -14.579 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.207 -13.102 -13.433 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.954 -10.705 -14.195 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.897 -10.976 -15.566 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.720 -13.208 -15.141 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.382 -9.969 -16.503 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.673 -10.206 -17.686 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.377 -13.506 -16.662 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.798 -12.201 -17.776 1.00 0.00 H new ATOM 615 N LEU A 40 1.208 -10.563 -10.801 1.00 0.00 N ATOM 616 CA LEU A 40 2.146 -9.562 -10.303 1.00 0.00 C ATOM 617 C LEU A 40 3.462 -10.209 -9.886 1.00 0.00 C ATOM 618 O LEU A 40 4.537 -9.651 -10.107 1.00 0.00 O ATOM 619 CB LEU A 40 1.538 -8.808 -9.120 1.00 0.00 C ATOM 620 CG LEU A 40 2.016 -7.369 -8.923 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.134 -6.403 -9.698 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.031 -7.010 -7.444 1.00 0.00 C ATOM 0 H LEU A 40 0.384 -10.697 -10.215 1.00 0.00 H new ATOM 0 HA LEU A 40 2.348 -8.857 -11.109 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.455 -8.796 -9.241 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.751 -9.368 -8.210 1.00 0.00 H new ATOM 0 HG LEU A 40 3.033 -7.288 -9.307 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.489 -5.384 -9.546 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.173 -6.646 -10.760 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.106 -6.485 -9.345 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.374 -5.982 -7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.025 -7.108 -7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.705 -7.682 -6.913 1.00 0.00 H new ATOM 634 N ALA A 41 3.370 -11.390 -9.284 1.00 0.00 N ATOM 635 CA ALA A 41 4.554 -12.116 -8.840 1.00 0.00 C ATOM 636 C ALA A 41 5.636 -12.111 -9.914 1.00 0.00 C ATOM 637 O ALA A 41 6.820 -11.950 -9.616 1.00 0.00 O ATOM 638 CB ALA A 41 4.187 -13.544 -8.464 1.00 0.00 C ATOM 0 H ALA A 41 2.488 -11.865 -9.092 1.00 0.00 H new ATOM 0 HA ALA A 41 4.951 -11.611 -7.960 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.080 -14.074 -8.134 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.454 -13.531 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.763 -14.051 -9.331 1.00 0.00 H new ATOM 644 N ALA A 42 5.223 -12.287 -11.164 1.00 0.00 N ATOM 645 CA ALA A 42 6.157 -12.302 -12.283 1.00 0.00 C ATOM 646 C ALA A 42 6.372 -10.897 -12.838 1.00 0.00 C ATOM 647 O ALA A 42 7.316 -10.652 -13.590 1.00 0.00 O ATOM 648 CB ALA A 42 5.656 -13.233 -13.378 1.00 0.00 C ATOM 0 H ALA A 42 4.247 -12.421 -11.428 1.00 0.00 H new ATOM 0 HA ALA A 42 7.115 -12.671 -11.918 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.364 -13.234 -14.207 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.561 -14.244 -12.981 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.684 -12.889 -13.731 1.00 0.00 H new ATOM 654 N LYS A 43 5.490 -9.977 -12.462 1.00 0.00 N ATOM 655 CA LYS A 43 5.583 -8.596 -12.921 1.00 0.00 C ATOM 656 C LYS A 43 6.705 -7.857 -12.199 1.00 0.00 C ATOM 657 O LYS A 43 7.328 -6.955 -12.761 1.00 0.00 O ATOM 658 CB LYS A 43 4.252 -7.872 -12.695 1.00 0.00 C ATOM 659 CG LYS A 43 4.252 -6.436 -13.188 1.00 0.00 C ATOM 660 CD LYS A 43 2.855 -5.979 -13.574 1.00 0.00 C ATOM 661 CE LYS A 43 2.751 -4.462 -13.604 1.00 0.00 C ATOM 662 NZ LYS A 43 1.344 -3.999 -13.457 1.00 0.00 N ATOM 0 H LYS A 43 4.703 -10.163 -11.841 1.00 0.00 H new ATOM 0 HA LYS A 43 5.808 -8.608 -13.988 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.458 -8.421 -13.201 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.018 -7.882 -11.630 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.647 -5.783 -12.410 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.916 -6.345 -14.048 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.598 -6.381 -14.554 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.131 -6.380 -12.864 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.357 -4.041 -12.802 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.160 -4.089 -14.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.316 -2.960 -13.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.770 -4.380 -14.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.962 -4.333 -12.550 1.00 0.00 H new ATOM 676 N ILE A 44 6.956 -8.245 -10.953 1.00 0.00 N ATOM 677 CA ILE A 44 8.005 -7.620 -10.157 1.00 0.00 C ATOM 678 C ILE A 44 9.021 -8.652 -9.678 1.00 0.00 C ATOM 679 O ILE A 44 9.954 -8.325 -8.945 1.00 0.00 O ATOM 680 CB ILE A 44 7.422 -6.885 -8.935 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.322 -7.725 -8.284 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.883 -5.522 -9.345 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.518 -6.972 -7.248 1.00 0.00 C ATOM 0 H ILE A 44 6.448 -8.988 -10.474 1.00 0.00 H new ATOM 0 HA ILE A 44 8.502 -6.897 -10.803 1.00 0.00 H new ATOM 0 HB ILE A 44 8.218 -6.735 -8.205 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.649 -8.090 -9.059 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.773 -8.600 -7.816 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.474 -5.014 -8.471 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.690 -4.924 -9.768 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.098 -5.650 -10.090 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.757 -7.630 -6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.180 -6.630 -6.452 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.037 -6.112 -7.715 1.00 0.00 H new ATOM 695 N ASP A 45 8.832 -9.897 -10.098 1.00 0.00 N ATOM 696 CA ASP A 45 9.732 -10.979 -9.715 1.00 0.00 C ATOM 697 C ASP A 45 9.721 -11.185 -8.204 1.00 0.00 C ATOM 698 O ASP A 45 10.774 -11.276 -7.571 1.00 0.00 O ATOM 699 CB ASP A 45 11.155 -10.678 -10.190 1.00 0.00 C ATOM 700 CG ASP A 45 11.965 -11.938 -10.427 1.00 0.00 C ATOM 701 OD1 ASP A 45 12.294 -12.625 -9.438 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.271 -12.237 -11.600 1.00 0.00 O ATOM 0 H ASP A 45 8.063 -10.183 -10.704 1.00 0.00 H new ATOM 0 HA ASP A 45 9.383 -11.895 -10.191 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.112 -10.098 -11.112 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.660 -10.059 -9.448 1.00 0.00 H new ATOM 707 N LEU A 46 8.526 -11.257 -7.630 1.00 0.00 N ATOM 708 CA LEU A 46 8.376 -11.452 -6.193 1.00 0.00 C ATOM 709 C LEU A 46 7.472 -12.644 -5.895 1.00 0.00 C ATOM 710 O LEU A 46 6.561 -12.969 -6.657 1.00 0.00 O ATOM 711 CB LEU A 46 7.807 -10.191 -5.543 1.00 0.00 C ATOM 712 CG LEU A 46 8.811 -9.078 -5.243 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.090 -7.779 -4.923 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.724 -9.479 -4.093 1.00 0.00 C ATOM 0 H LEU A 46 7.645 -11.183 -8.139 1.00 0.00 H new ATOM 0 HA LEU A 46 9.362 -11.655 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.033 -9.788 -6.196 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.321 -10.475 -4.610 1.00 0.00 H new ATOM 0 HG LEU A 46 9.424 -8.920 -6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.822 -6.999 -4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.479 -7.483 -5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.451 -7.922 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.432 -8.675 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.126 -9.665 -3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.269 -10.384 -4.360 1.00 0.00 H new ATOM 726 N PRO A 47 7.725 -13.312 -4.760 1.00 0.00 N ATOM 727 CA PRO A 47 6.944 -14.476 -4.334 1.00 0.00 C ATOM 728 C PRO A 47 5.527 -14.099 -3.912 1.00 0.00 C ATOM 729 O PRO A 47 5.316 -13.080 -3.256 1.00 0.00 O ATOM 730 CB PRO A 47 7.732 -15.016 -3.138 1.00 0.00 C ATOM 731 CG PRO A 47 8.472 -13.836 -2.610 1.00 0.00 C ATOM 732 CD PRO A 47 8.795 -12.981 -3.803 1.00 0.00 C ATOM 0 HA PRO A 47 6.819 -15.199 -5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.068 -15.437 -2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.415 -15.810 -3.440 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.867 -13.287 -1.889 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.381 -14.145 -2.094 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.794 -11.921 -3.550 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.781 -13.211 -4.207 1.00 0.00 H new ATOM 740 N GLU A 48 4.561 -14.930 -4.292 1.00 0.00 N ATOM 741 CA GLU A 48 3.165 -14.683 -3.952 1.00 0.00 C ATOM 742 C GLU A 48 3.004 -14.438 -2.455 1.00 0.00 C ATOM 743 O GLU A 48 1.984 -13.917 -2.005 1.00 0.00 O ATOM 744 CB GLU A 48 2.294 -15.866 -4.383 1.00 0.00 C ATOM 745 CG GLU A 48 0.864 -15.479 -4.718 1.00 0.00 C ATOM 746 CD GLU A 48 -0.078 -16.666 -4.714 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.011 -17.496 -5.644 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.904 -16.767 -3.784 1.00 0.00 O ATOM 0 H GLU A 48 4.720 -15.779 -4.835 1.00 0.00 H new ATOM 0 HA GLU A 48 2.841 -13.789 -4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.746 -16.341 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.283 -16.608 -3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.514 -14.740 -3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.840 -15.005 -5.699 1.00 0.00 H new ATOM 755 N ALA A 49 4.019 -14.822 -1.687 1.00 0.00 N ATOM 756 CA ALA A 49 3.992 -14.643 -0.240 1.00 0.00 C ATOM 757 C ALA A 49 4.395 -13.224 0.146 1.00 0.00 C ATOM 758 O ALA A 49 3.898 -12.674 1.128 1.00 0.00 O ATOM 759 CB ALA A 49 4.907 -15.656 0.434 1.00 0.00 C ATOM 0 H ALA A 49 4.870 -15.259 -2.042 1.00 0.00 H new ATOM 0 HA ALA A 49 2.970 -14.808 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.877 -15.511 1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.572 -16.665 0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.928 -15.518 0.077 1.00 0.00 H new ATOM 765 N ARG A 50 5.299 -12.638 -0.633 1.00 0.00 N ATOM 766 CA ARG A 50 5.770 -11.284 -0.370 1.00 0.00 C ATOM 767 C ARG A 50 4.660 -10.265 -0.615 1.00 0.00 C ATOM 768 O ARG A 50 4.371 -9.431 0.242 1.00 0.00 O ATOM 769 CB ARG A 50 6.977 -10.961 -1.253 1.00 0.00 C ATOM 770 CG ARG A 50 8.310 -11.320 -0.617 1.00 0.00 C ATOM 771 CD ARG A 50 8.822 -10.201 0.275 1.00 0.00 C ATOM 772 NE ARG A 50 9.950 -10.628 1.098 1.00 0.00 N ATOM 773 CZ ARG A 50 9.824 -11.396 2.174 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.627 -11.819 2.556 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.899 -11.744 2.871 1.00 0.00 N ATOM 0 H ARG A 50 5.719 -13.080 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 50 6.068 -11.227 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.879 -11.496 -2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.971 -9.896 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.200 -12.232 -0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.042 -11.528 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.124 -9.355 -0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.015 -9.853 0.919 1.00 0.00 H new ATOM 0 HE ARG A 50 10.885 -10.320 0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.799 -11.555 2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.534 -12.409 3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.822 -11.421 2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.802 -12.334 3.697 1.00 0.00 H new ATOM 789 N ILE A 51 4.045 -10.340 -1.790 1.00 0.00 N ATOM 790 CA ILE A 51 2.967 -9.426 -2.147 1.00 0.00 C ATOM 791 C ILE A 51 1.962 -9.289 -1.008 1.00 0.00 C ATOM 792 O ILE A 51 1.621 -8.180 -0.599 1.00 0.00 O ATOM 793 CB ILE A 51 2.228 -9.893 -3.414 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.173 -9.874 -4.618 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.013 -9.015 -3.674 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.820 -10.892 -5.680 1.00 0.00 C ATOM 0 H ILE A 51 4.275 -11.024 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 51 3.427 -8.457 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 51 1.886 -10.916 -3.260 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.162 -8.879 -5.062 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.191 -10.058 -4.274 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.502 -9.358 -4.573 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.333 -9.075 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.333 -7.982 -3.811 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.532 -10.821 -6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.859 -11.893 -5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.815 -10.696 -6.052 1.00 0.00 H new ATOM 808 N GLN A 52 1.495 -10.424 -0.500 1.00 0.00 N ATOM 809 CA GLN A 52 0.529 -10.431 0.593 1.00 0.00 C ATOM 810 C GLN A 52 0.952 -9.468 1.699 1.00 0.00 C ATOM 811 O GLN A 52 0.175 -8.610 2.119 1.00 0.00 O ATOM 812 CB GLN A 52 0.379 -11.843 1.161 1.00 0.00 C ATOM 813 CG GLN A 52 0.514 -12.938 0.115 1.00 0.00 C ATOM 814 CD GLN A 52 -0.299 -14.171 0.453 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.429 -14.072 0.931 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.272 -15.343 0.203 1.00 0.00 N ATOM 0 H GLN A 52 1.769 -11.350 -0.827 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.432 -10.103 0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.132 -11.996 1.934 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.595 -11.930 1.642 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.195 -12.552 -0.853 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.564 -13.215 0.018 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.211 -15.379 -0.194 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.228 -16.208 0.408 1.00 0.00 H new ATOM 825 N VAL A 53 2.188 -9.616 2.166 1.00 0.00 N ATOM 826 CA VAL A 53 2.714 -8.760 3.221 1.00 0.00 C ATOM 827 C VAL A 53 2.684 -7.293 2.805 1.00 0.00 C ATOM 828 O VAL A 53 2.109 -6.452 3.496 1.00 0.00 O ATOM 829 CB VAL A 53 4.158 -9.147 3.591 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.666 -8.282 4.735 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.237 -10.623 3.952 1.00 0.00 C ATOM 0 H VAL A 53 2.843 -10.321 1.829 1.00 0.00 H new ATOM 0 HA VAL A 53 2.073 -8.902 4.091 1.00 0.00 H new ATOM 0 HB VAL A 53 4.796 -8.973 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.688 -8.570 4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.647 -7.234 4.435 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.028 -8.422 5.608 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.264 -10.880 4.211 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.587 -10.825 4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.916 -11.223 3.101 1.00 0.00 H new ATOM 841 N TRP A 54 3.307 -6.993 1.670 1.00 0.00 N ATOM 842 CA TRP A 54 3.351 -5.627 1.162 1.00 0.00 C ATOM 843 C TRP A 54 1.958 -5.007 1.146 1.00 0.00 C ATOM 844 O TRP A 54 1.798 -3.813 1.398 1.00 0.00 O ATOM 845 CB TRP A 54 3.949 -5.606 -0.247 1.00 0.00 C ATOM 846 CG TRP A 54 4.140 -4.222 -0.790 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.325 -3.565 -0.961 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.115 -3.324 -1.228 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.098 -2.313 -1.482 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.750 -2.141 -1.655 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.721 -3.404 -1.304 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.039 -1.051 -2.149 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.017 -2.322 -1.794 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.676 -1.157 -2.212 1.00 0.00 C ATOM 0 H TRP A 54 3.788 -7.677 1.085 1.00 0.00 H new ATOM 0 HA TRP A 54 3.982 -5.037 1.827 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.910 -6.119 -0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.298 -6.166 -0.919 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.298 -3.969 -0.722 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.817 -1.624 -1.704 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.204 -4.297 -0.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.545 -0.153 -2.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.060 -2.374 -1.856 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.097 -0.328 -2.591 1.00 0.00 H new ATOM 865 N PHE A 55 0.955 -5.824 0.848 1.00 0.00 N ATOM 866 CA PHE A 55 -0.426 -5.354 0.799 1.00 0.00 C ATOM 867 C PHE A 55 -0.995 -5.192 2.205 1.00 0.00 C ATOM 868 O PHE A 55 -1.742 -4.253 2.479 1.00 0.00 O ATOM 869 CB PHE A 55 -1.290 -6.329 -0.005 1.00 0.00 C ATOM 870 CG PHE A 55 -1.325 -6.025 -1.476 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.200 -6.216 -2.262 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.482 -5.550 -2.071 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.231 -5.937 -3.616 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.518 -5.270 -3.424 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.391 -5.465 -4.198 1.00 0.00 C ATOM 0 H PHE A 55 1.071 -6.815 0.637 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.436 -4.381 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.913 -7.341 0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.307 -6.309 0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.710 -6.586 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.367 -5.397 -1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.652 -6.088 -4.219 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.426 -4.899 -3.875 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.417 -5.249 -5.256 1.00 0.00 H new ATOM 885 N SER A 56 -0.637 -6.115 3.092 1.00 0.00 N ATOM 886 CA SER A 56 -1.116 -6.077 4.469 1.00 0.00 C ATOM 887 C SER A 56 -0.796 -4.734 5.119 1.00 0.00 C ATOM 888 O SER A 56 -1.690 -4.029 5.583 1.00 0.00 O ATOM 889 CB SER A 56 -0.487 -7.212 5.281 1.00 0.00 C ATOM 890 OG SER A 56 -0.861 -7.131 6.645 1.00 0.00 O ATOM 0 H SER A 56 -0.017 -6.898 2.882 1.00 0.00 H new ATOM 0 HA SER A 56 -2.198 -6.205 4.455 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.799 -8.173 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.599 -7.167 5.195 1.00 0.00 H new ATOM 0 HG SER A 56 -0.448 -7.868 7.142 1.00 0.00 H new ATOM 896 N ASN A 57 0.487 -4.389 5.149 1.00 0.00 N ATOM 897 CA ASN A 57 0.926 -3.131 5.742 1.00 0.00 C ATOM 898 C ASN A 57 0.319 -1.941 5.006 1.00 0.00 C ATOM 899 O ASN A 57 0.033 -0.906 5.608 1.00 0.00 O ATOM 900 CB ASN A 57 2.454 -3.036 5.715 1.00 0.00 C ATOM 901 CG ASN A 57 3.096 -3.719 6.906 1.00 0.00 C ATOM 902 OD1 ASN A 57 2.903 -3.309 8.050 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.868 -4.769 6.642 1.00 0.00 N ATOM 0 H ASN A 57 1.241 -4.962 4.770 1.00 0.00 H new ATOM 0 HA ASN A 57 0.585 -3.108 6.777 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.827 -3.488 4.796 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.750 -1.987 5.698 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.328 -5.268 7.403 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.001 -5.075 5.678 1.00 0.00 H new ATOM 910 N ARG A 58 0.123 -2.096 3.701 1.00 0.00 N ATOM 911 CA ARG A 58 -0.451 -1.034 2.882 1.00 0.00 C ATOM 912 C ARG A 58 -1.820 -0.620 3.412 1.00 0.00 C ATOM 913 O ARG A 58 -2.074 0.561 3.645 1.00 0.00 O ATOM 914 CB ARG A 58 -0.570 -1.491 1.428 1.00 0.00 C ATOM 915 CG ARG A 58 -0.658 -0.344 0.434 1.00 0.00 C ATOM 916 CD ARG A 58 0.642 0.444 0.378 1.00 0.00 C ATOM 917 NE ARG A 58 0.602 1.492 -0.637 1.00 0.00 N ATOM 918 CZ ARG A 58 1.512 2.456 -0.735 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.526 2.502 0.116 1.00 0.00 N ATOM 920 NH2 ARG A 58 1.407 3.375 -1.687 1.00 0.00 N ATOM 0 H ARG A 58 0.353 -2.947 3.187 1.00 0.00 H new ATOM 0 HA ARG A 58 0.213 -0.171 2.930 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.291 -2.111 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.455 -2.119 1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.890 -0.736 -0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.476 0.320 0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.838 0.891 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.469 -0.234 0.166 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.166 1.484 -1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.610 1.797 0.848 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.223 3.243 0.039 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.628 3.342 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.106 4.114 -1.761 1.00 0.00 H new