USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 352 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 106:sc= 1.08 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 42 SER OG : rot 121:sc= 0.287 USER MOD Single : A 44 GLN : amide:sc= 1.67 K(o=1.7,f=-4.9!) USER MOD Single : A 49 THR OG1 : rot 65:sc= 0.362 USER MOD Single : A 53 ASN : amide:sc= -0.874 K(o=-0.87,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.0063) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -8.080 7.162 4.542 1.00 0.00 N ATOM 138 CA PRO A 10 -6.721 7.582 4.826 1.00 0.00 C ATOM 139 C PRO A 10 -6.381 7.319 6.305 1.00 0.00 C ATOM 140 O PRO A 10 -6.960 7.920 7.210 1.00 0.00 O ATOM 141 CB PRO A 10 -6.721 9.082 4.505 1.00 0.00 C ATOM 142 CG PRO A 10 -7.955 9.318 3.695 1.00 0.00 C ATOM 143 CD PRO A 10 -8.928 8.270 4.113 1.00 0.00 C ATOM 0 HA PRO A 10 -5.973 7.041 4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.731 9.678 5.417 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.827 9.364 3.949 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.355 10.316 3.875 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.741 9.248 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.570 8.619 4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.581 7.979 3.290 1.00 0.00 H new ATOM 151 N GLY A 11 -5.480 6.393 6.515 1.00 0.00 N ATOM 152 CA GLY A 11 -5.111 5.946 7.828 1.00 0.00 C ATOM 153 C GLY A 11 -5.305 4.444 7.958 1.00 0.00 C ATOM 154 O GLY A 11 -4.915 3.845 8.959 1.00 0.00 O ATOM 0 H GLY A 11 -4.976 5.923 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.070 6.202 8.026 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.713 6.462 8.576 1.00 0.00 H new ATOM 158 N ASP A 12 -5.901 3.849 6.924 1.00 0.00 N ATOM 159 CA ASP A 12 -6.219 2.412 6.880 1.00 0.00 C ATOM 160 C ASP A 12 -4.933 1.584 6.743 1.00 0.00 C ATOM 161 O ASP A 12 -3.897 2.090 6.258 1.00 0.00 O ATOM 162 CB ASP A 12 -7.124 2.135 5.680 1.00 0.00 C ATOM 163 CG ASP A 12 -8.040 0.954 5.867 1.00 0.00 C ATOM 164 OD1 ASP A 12 -9.273 1.170 5.823 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.546 -0.169 6.079 1.00 0.00 O ATOM 0 H ASP A 12 -6.181 4.352 6.082 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.724 2.132 7.805 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.726 3.021 5.479 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.503 1.965 4.800 1.00 0.00 H new ATOM 170 N VAL A 13 -5.003 0.331 7.114 1.00 0.00 N ATOM 171 CA VAL A 13 -3.871 -0.550 7.137 1.00 0.00 C ATOM 172 C VAL A 13 -4.142 -1.863 6.360 1.00 0.00 C ATOM 173 O VAL A 13 -4.888 -2.746 6.787 1.00 0.00 O ATOM 174 CB VAL A 13 -3.424 -0.805 8.606 1.00 0.00 C ATOM 175 CG1 VAL A 13 -4.509 -1.473 9.463 1.00 0.00 C ATOM 176 CG2 VAL A 13 -2.093 -1.537 8.686 1.00 0.00 C ATOM 0 H VAL A 13 -5.871 -0.112 7.415 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.045 -0.065 6.617 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.268 0.181 9.043 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.133 -1.622 10.475 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.392 -0.835 9.495 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.774 -2.437 9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.825 -1.691 9.731 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.178 -2.502 8.187 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.321 -0.943 8.197 1.00 0.00 H new ATOM 186 N VAL A 14 -3.502 -1.980 5.233 1.00 0.00 N ATOM 187 CA VAL A 14 -3.684 -3.100 4.333 1.00 0.00 C ATOM 188 C VAL A 14 -2.328 -3.575 3.874 1.00 0.00 C ATOM 189 O VAL A 14 -1.305 -3.153 4.407 1.00 0.00 O ATOM 190 CB VAL A 14 -4.547 -2.696 3.083 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.968 -2.321 3.487 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.901 -1.544 2.312 1.00 0.00 C ATOM 0 H VAL A 14 -2.826 -1.292 4.901 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.211 -3.893 4.863 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.593 -3.568 2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.538 -2.047 2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.444 -3.171 3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.940 -1.476 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.522 -1.288 1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.808 -0.676 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.912 -1.846 1.968 1.00 0.00 H new ATOM 202 N LYS A 15 -2.307 -4.474 2.958 1.00 0.00 N ATOM 203 CA LYS A 15 -1.096 -4.891 2.351 1.00 0.00 C ATOM 204 C LYS A 15 -1.243 -4.794 0.879 1.00 0.00 C ATOM 205 O LYS A 15 -2.322 -5.080 0.332 1.00 0.00 O ATOM 206 CB LYS A 15 -0.728 -6.296 2.754 1.00 0.00 C ATOM 207 CG LYS A 15 -1.882 -7.251 2.737 1.00 0.00 C ATOM 208 CD LYS A 15 -1.400 -8.641 2.936 1.00 0.00 C ATOM 209 CE LYS A 15 -2.531 -9.621 2.891 1.00 0.00 C ATOM 210 NZ LYS A 15 -2.086 -10.979 3.259 1.00 0.00 N ATOM 0 H LYS A 15 -3.139 -4.946 2.605 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.290 -4.240 2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.047 -6.665 2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.299 -6.276 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.592 -6.989 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.413 -7.175 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.670 -8.889 2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.888 -8.717 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.320 -9.299 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.960 -9.637 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.894 -11.632 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.351 -11.295 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.699 -10.968 4.224 1.00 0.00 H new ATOM 224 N VAL A 16 -0.211 -4.362 0.240 1.00 0.00 N ATOM 225 CA VAL A 16 -0.215 -4.223 -1.167 1.00 0.00 C ATOM 226 C VAL A 16 1.014 -4.878 -1.722 1.00 0.00 C ATOM 227 O VAL A 16 2.063 -4.906 -1.067 1.00 0.00 O ATOM 228 CB VAL A 16 -0.252 -2.733 -1.626 1.00 0.00 C ATOM 229 CG1 VAL A 16 -1.462 -2.006 -1.076 1.00 0.00 C ATOM 230 CG2 VAL A 16 1.025 -1.997 -1.260 1.00 0.00 C ATOM 0 H VAL A 16 0.665 -4.094 0.688 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.121 -4.699 -1.542 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.332 -2.744 -2.713 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.451 -0.971 -1.418 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.371 -2.495 -1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.436 -2.028 0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.958 -0.963 -1.597 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.160 -2.018 -0.179 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.875 -2.481 -1.741 1.00 0.00 H new ATOM 240 N LEU A 17 0.893 -5.436 -2.867 1.00 0.00 N ATOM 241 CA LEU A 17 2.022 -5.978 -3.520 1.00 0.00 C ATOM 242 C LEU A 17 2.442 -4.995 -4.575 1.00 0.00 C ATOM 243 O LEU A 17 1.687 -4.707 -5.512 1.00 0.00 O ATOM 244 CB LEU A 17 1.756 -7.419 -4.049 1.00 0.00 C ATOM 245 CG LEU A 17 2.898 -8.153 -4.810 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.629 -9.647 -4.822 1.00 0.00 C ATOM 247 CD2 LEU A 17 3.009 -7.677 -6.257 1.00 0.00 C ATOM 0 H LEU A 17 0.014 -5.530 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 17 2.850 -6.114 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.474 -8.038 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.891 -7.375 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 17 3.830 -7.930 -4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.431 -10.157 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.583 -10.017 -3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.680 -9.842 -5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.817 -8.212 -6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.071 -7.871 -6.777 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.218 -6.607 -6.273 1.00 0.00 H new ATOM 259 N GLU A 18 3.588 -4.411 -4.357 1.00 0.00 N ATOM 260 CA GLU A 18 4.150 -3.448 -5.276 1.00 0.00 C ATOM 261 C GLU A 18 4.814 -4.181 -6.429 1.00 0.00 C ATOM 262 O GLU A 18 4.304 -4.249 -7.541 1.00 0.00 O ATOM 263 CB GLU A 18 5.215 -2.603 -4.563 1.00 0.00 C ATOM 264 CG GLU A 18 5.939 -1.636 -5.486 1.00 0.00 C ATOM 265 CD GLU A 18 7.217 -1.134 -4.905 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.202 -0.175 -4.119 1.00 0.00 O ATOM 267 OE2 GLU A 18 8.280 -1.719 -5.224 1.00 0.00 O ATOM 0 H GLU A 18 4.164 -4.588 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 18 3.351 -2.804 -5.644 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.742 -2.040 -3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.945 -3.267 -4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.146 -2.131 -6.435 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.287 -0.790 -5.704 1.00 0.00 H new ATOM 274 N SER A 19 5.915 -4.783 -6.107 1.00 0.00 N ATOM 275 CA SER A 19 6.741 -5.435 -7.033 1.00 0.00 C ATOM 276 C SER A 19 6.777 -6.915 -6.703 1.00 0.00 C ATOM 277 O SER A 19 6.836 -7.292 -5.525 1.00 0.00 O ATOM 278 CB SER A 19 8.133 -4.795 -6.955 1.00 0.00 C ATOM 279 OG SER A 19 8.110 -3.459 -7.415 1.00 0.00 O ATOM 0 H SER A 19 6.264 -4.827 -5.149 1.00 0.00 H new ATOM 0 HA SER A 19 6.366 -5.333 -8.051 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.491 -4.821 -5.926 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.837 -5.375 -7.552 1.00 0.00 H new ATOM 0 HG SER A 19 8.184 -2.849 -6.652 1.00 0.00 H new ATOM 285 N ALA A 20 6.739 -7.749 -7.733 1.00 0.00 N ATOM 286 CA ALA A 20 6.710 -9.211 -7.578 1.00 0.00 C ATOM 287 C ALA A 20 7.982 -9.751 -6.924 1.00 0.00 C ATOM 288 O ALA A 20 7.983 -10.827 -6.367 1.00 0.00 O ATOM 289 CB ALA A 20 6.479 -9.878 -8.926 1.00 0.00 C ATOM 0 H ALA A 20 6.727 -7.438 -8.704 1.00 0.00 H new ATOM 0 HA ALA A 20 5.882 -9.451 -6.911 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.460 -10.960 -8.798 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.527 -9.544 -9.339 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.285 -9.608 -9.608 1.00 0.00 H new ATOM 295 N ALA A 21 9.048 -8.972 -6.980 1.00 0.00 N ATOM 296 CA ALA A 21 10.323 -9.366 -6.392 1.00 0.00 C ATOM 297 C ALA A 21 10.406 -8.942 -4.923 1.00 0.00 C ATOM 298 O ALA A 21 11.437 -9.085 -4.287 1.00 0.00 O ATOM 299 CB ALA A 21 11.470 -8.761 -7.188 1.00 0.00 C ATOM 0 H ALA A 21 9.059 -8.056 -7.429 1.00 0.00 H new ATOM 0 HA ALA A 21 10.399 -10.453 -6.430 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.419 -9.060 -6.743 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.425 -9.115 -8.218 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.389 -7.674 -7.174 1.00 0.00 H new ATOM 305 N LEU A 22 9.313 -8.413 -4.406 1.00 0.00 N ATOM 306 CA LEU A 22 9.246 -7.982 -3.020 1.00 0.00 C ATOM 307 C LEU A 22 8.045 -8.619 -2.356 1.00 0.00 C ATOM 308 O LEU A 22 8.153 -9.234 -1.308 1.00 0.00 O ATOM 309 CB LEU A 22 9.144 -6.453 -2.921 1.00 0.00 C ATOM 310 CG LEU A 22 10.319 -5.645 -3.481 1.00 0.00 C ATOM 311 CD1 LEU A 22 10.034 -4.165 -3.368 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.613 -5.984 -2.748 1.00 0.00 C ATOM 0 H LEU A 22 8.450 -8.270 -4.931 1.00 0.00 H new ATOM 0 HA LEU A 22 10.160 -8.294 -2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.238 -6.139 -3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.019 -6.188 -1.871 1.00 0.00 H new ATOM 0 HG LEU A 22 10.441 -5.907 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.876 -3.601 -3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.133 -3.924 -3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.887 -3.902 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.432 -5.397 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.503 -5.752 -1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.831 -7.045 -2.866 1.00 0.00 H new ATOM 324 N GLY A 23 6.900 -8.466 -2.982 1.00 0.00 N ATOM 325 CA GLY A 23 5.711 -9.058 -2.469 1.00 0.00 C ATOM 326 C GLY A 23 4.826 -8.059 -1.771 1.00 0.00 C ATOM 327 O GLY A 23 4.850 -6.856 -2.087 1.00 0.00 O ATOM 0 H GLY A 23 6.779 -7.936 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.157 -9.521 -3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.976 -9.853 -1.772 1.00 0.00 H new ATOM 331 N TRP A 24 4.038 -8.564 -0.860 1.00 0.00 N ATOM 332 CA TRP A 24 3.102 -7.790 -0.075 1.00 0.00 C ATOM 333 C TRP A 24 3.805 -7.046 1.048 1.00 0.00 C ATOM 334 O TRP A 24 4.405 -7.658 1.927 1.00 0.00 O ATOM 335 CB TRP A 24 2.028 -8.720 0.518 1.00 0.00 C ATOM 336 CG TRP A 24 1.262 -9.467 -0.523 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.566 -10.689 -1.056 1.00 0.00 C ATOM 338 CD2 TRP A 24 0.078 -9.029 -1.172 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.643 -11.025 -2.010 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.282 -10.021 -2.103 1.00 0.00 C ATOM 341 CE3 TRP A 24 -0.711 -7.889 -1.060 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.396 -9.905 -2.922 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -1.817 -7.775 -1.874 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.148 -8.776 -2.796 1.00 0.00 C ATOM 0 H TRP A 24 4.026 -9.558 -0.633 1.00 0.00 H new ATOM 0 HA TRP A 24 2.636 -7.056 -0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.504 -9.432 1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.335 -8.129 1.117 1.00 0.00 H new ATOM 0 HD1 TRP A 24 2.409 -11.299 -0.767 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.645 -11.883 -2.561 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.463 -7.112 -0.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -1.656 -10.678 -3.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.441 -6.897 -1.800 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.019 -8.650 -3.421 1.00 0.00 H new ATOM 355 N VAL A 25 3.720 -5.748 1.007 1.00 0.00 N ATOM 356 CA VAL A 25 4.275 -4.899 2.038 1.00 0.00 C ATOM 357 C VAL A 25 3.120 -4.300 2.823 1.00 0.00 C ATOM 358 O VAL A 25 1.971 -4.311 2.332 1.00 0.00 O ATOM 359 CB VAL A 25 5.188 -3.777 1.455 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.444 -4.380 0.837 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.445 -2.954 0.411 1.00 0.00 C ATOM 0 H VAL A 25 3.261 -5.238 0.253 1.00 0.00 H new ATOM 0 HA VAL A 25 4.912 -5.499 2.688 1.00 0.00 H new ATOM 0 HB VAL A 25 5.473 -3.119 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.070 -3.583 0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.998 -4.927 1.600 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.163 -5.061 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.105 -2.179 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.126 -3.603 -0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.571 -2.490 0.868 1.00 0.00 H new ATOM 371 N ARG A 26 3.376 -3.775 3.996 1.00 0.00 N ATOM 372 CA ARG A 26 2.299 -3.281 4.818 1.00 0.00 C ATOM 373 C ARG A 26 2.028 -1.856 4.452 1.00 0.00 C ATOM 374 O ARG A 26 2.840 -0.974 4.682 1.00 0.00 O ATOM 375 CB ARG A 26 2.625 -3.431 6.293 1.00 0.00 C ATOM 376 CG ARG A 26 1.451 -3.199 7.240 1.00 0.00 C ATOM 377 CD ARG A 26 0.305 -4.182 6.969 1.00 0.00 C ATOM 378 NE ARG A 26 0.744 -5.596 6.995 1.00 0.00 N ATOM 379 CZ ARG A 26 -0.072 -6.661 6.810 1.00 0.00 C ATOM 380 NH1 ARG A 26 -1.377 -6.491 6.633 1.00 0.00 N ATOM 381 NH2 ARG A 26 0.418 -7.902 6.802 1.00 0.00 N ATOM 0 H ARG A 26 4.308 -3.679 4.399 1.00 0.00 H new ATOM 0 HA ARG A 26 1.400 -3.870 4.637 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.017 -4.434 6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.421 -2.731 6.547 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.788 -3.307 8.271 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.089 -2.177 7.128 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.477 -4.035 7.714 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.135 -3.961 5.997 1.00 0.00 H new ATOM 0 HE ARG A 26 1.733 -5.781 7.165 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.774 -5.551 6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.983 -7.300 6.495 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.417 -8.057 6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.207 -8.696 6.662 1.00 0.00 H new ATOM 395 N ALA A 27 0.884 -1.643 3.925 1.00 0.00 N ATOM 396 CA ALA A 27 0.533 -0.394 3.342 1.00 0.00 C ATOM 397 C ALA A 27 -0.441 0.354 4.177 1.00 0.00 C ATOM 398 O ALA A 27 -1.349 -0.225 4.771 1.00 0.00 O ATOM 399 CB ALA A 27 -0.037 -0.615 1.969 1.00 0.00 C ATOM 0 H ALA A 27 0.144 -2.344 3.883 1.00 0.00 H new ATOM 0 HA ALA A 27 1.440 0.206 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.304 0.345 1.527 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.705 -1.109 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.926 -1.241 2.041 1.00 0.00 H new ATOM 405 N ARG A 28 -0.244 1.627 4.244 1.00 0.00 N ATOM 406 CA ARG A 28 -1.145 2.489 4.918 1.00 0.00 C ATOM 407 C ARG A 28 -1.768 3.354 3.884 1.00 0.00 C ATOM 408 O ARG A 28 -1.059 4.040 3.154 1.00 0.00 O ATOM 409 CB ARG A 28 -0.401 3.322 5.951 1.00 0.00 C ATOM 410 CG ARG A 28 0.119 2.507 7.118 1.00 0.00 C ATOM 411 CD ARG A 28 1.137 3.279 7.929 1.00 0.00 C ATOM 412 NE ARG A 28 2.406 3.474 7.185 1.00 0.00 N ATOM 413 CZ ARG A 28 3.602 3.711 7.762 1.00 0.00 C ATOM 414 NH1 ARG A 28 3.679 3.919 9.081 1.00 0.00 N ATOM 415 NH2 ARG A 28 4.707 3.746 7.025 1.00 0.00 N ATOM 0 H ARG A 28 0.557 2.100 3.827 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.909 1.924 5.452 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.436 3.825 5.467 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.066 4.099 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.713 2.217 7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.571 1.587 6.747 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.723 4.250 8.201 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.339 2.747 8.858 1.00 0.00 H new ATOM 0 HE ARG A 28 2.372 3.425 6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.833 3.898 9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.583 4.098 9.517 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.653 3.593 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.609 3.926 7.466 1.00 0.00 H new ATOM 429 N VAL A 29 -3.056 3.275 3.758 1.00 0.00 N ATOM 430 CA VAL A 29 -3.771 4.076 2.789 1.00 0.00 C ATOM 431 C VAL A 29 -3.705 5.494 3.256 1.00 0.00 C ATOM 432 O VAL A 29 -4.251 5.828 4.271 1.00 0.00 O ATOM 433 CB VAL A 29 -5.243 3.630 2.647 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.957 4.444 1.580 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.328 2.146 2.327 1.00 0.00 C ATOM 0 H VAL A 29 -3.647 2.660 4.316 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.314 3.959 1.807 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.740 3.806 3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.992 4.111 1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.936 5.499 1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.456 4.307 0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.374 1.854 2.231 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.808 1.945 1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.863 1.574 3.130 1.00 0.00 H new ATOM 445 N ILE A 30 -2.989 6.300 2.549 1.00 0.00 N ATOM 446 CA ILE A 30 -2.765 7.653 2.976 1.00 0.00 C ATOM 447 C ILE A 30 -3.762 8.576 2.359 1.00 0.00 C ATOM 448 O ILE A 30 -4.176 9.554 2.963 1.00 0.00 O ATOM 449 CB ILE A 30 -1.318 8.113 2.639 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.291 7.244 3.368 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.082 9.600 2.946 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.397 7.259 4.888 1.00 0.00 C ATOM 0 H ILE A 30 -2.543 6.051 1.666 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.889 7.685 4.058 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.191 7.988 1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.396 6.216 3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.708 7.575 3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.056 9.866 2.692 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.770 10.207 2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.252 9.784 4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.372 6.614 5.313 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.259 8.277 5.252 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.380 6.897 5.188 1.00 0.00 H new ATOM 464 N ARG A 31 -4.157 8.276 1.159 1.00 0.00 N ATOM 465 CA ARG A 31 -4.982 9.084 0.465 1.00 0.00 C ATOM 466 C ARG A 31 -5.645 8.286 -0.595 1.00 0.00 C ATOM 467 O ARG A 31 -5.026 7.475 -1.289 1.00 0.00 O ATOM 468 CB ARG A 31 -4.111 10.110 -0.098 1.00 0.00 C ATOM 469 CG ARG A 31 -4.478 10.629 -1.425 1.00 0.00 C ATOM 470 CD ARG A 31 -3.636 11.830 -1.808 1.00 0.00 C ATOM 471 NE ARG A 31 -2.169 11.516 -1.715 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.127 12.387 -1.741 1.00 0.00 C ATOM 473 NH1 ARG A 31 -1.352 13.704 -1.665 1.00 0.00 N ATOM 474 NH2 ARG A 31 0.150 11.925 -1.798 1.00 0.00 N ATOM 0 H ARG A 31 -3.881 7.429 0.663 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.770 9.533 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.077 10.948 0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.101 9.704 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.353 9.844 -2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.532 10.907 -1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.881 12.140 -2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.874 12.668 -1.153 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.927 10.530 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.307 14.055 -1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.569 14.357 -1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.329 10.921 -1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.930 12.582 -1.817 1.00 0.00 H new ATOM 575 N VAL A 38 -3.938 6.126 -6.626 1.00 0.00 N ATOM 576 CA VAL A 38 -4.367 5.692 -5.284 1.00 0.00 C ATOM 577 C VAL A 38 -3.123 5.942 -4.478 1.00 0.00 C ATOM 578 O VAL A 38 -2.026 5.892 -5.048 1.00 0.00 O ATOM 579 CB VAL A 38 -4.685 4.154 -5.195 1.00 0.00 C ATOM 580 CG1 VAL A 38 -5.159 3.779 -3.801 1.00 0.00 C ATOM 581 CG2 VAL A 38 -5.710 3.697 -6.230 1.00 0.00 C ATOM 0 HA VAL A 38 -5.276 6.205 -4.969 1.00 0.00 H new ATOM 0 HB VAL A 38 -3.750 3.638 -5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.373 2.711 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.382 4.019 -3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.063 4.338 -3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.888 2.627 -6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.645 4.238 -6.080 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.331 3.899 -7.232 1.00 0.00 H new ATOM 591 N VAL A 39 -3.227 6.283 -3.238 1.00 0.00 N ATOM 592 CA VAL A 39 -2.048 6.575 -2.488 1.00 0.00 C ATOM 593 C VAL A 39 -1.952 5.741 -1.230 1.00 0.00 C ATOM 594 O VAL A 39 -2.786 5.850 -0.317 1.00 0.00 O ATOM 595 CB VAL A 39 -1.996 8.068 -2.147 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.881 8.380 -1.179 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.852 8.889 -3.414 1.00 0.00 C ATOM 0 H VAL A 39 -4.105 6.366 -2.725 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.191 6.318 -3.110 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.934 8.333 -1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.876 9.448 -0.961 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.034 7.822 -0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.074 8.095 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.816 9.948 -3.159 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.932 8.608 -3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.704 8.702 -4.068 1.00 0.00 H new ATOM 607 N VAL A 40 -0.943 4.928 -1.181 1.00 0.00 N ATOM 608 CA VAL A 40 -0.670 4.118 -0.040 1.00 0.00 C ATOM 609 C VAL A 40 0.789 4.297 0.297 1.00 0.00 C ATOM 610 O VAL A 40 1.616 4.456 -0.600 1.00 0.00 O ATOM 611 CB VAL A 40 -0.987 2.597 -0.272 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.466 2.371 -0.556 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.136 2.004 -1.395 1.00 0.00 C ATOM 0 H VAL A 40 -0.278 4.808 -1.945 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.318 4.435 0.777 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.732 2.080 0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.648 1.308 -0.711 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.057 2.721 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.753 2.923 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.386 0.951 -1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.334 2.540 -2.323 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.920 2.098 -1.140 1.00 0.00 H new ATOM 623 N GLN A 41 1.087 4.332 1.548 1.00 0.00 N ATOM 624 CA GLN A 41 2.430 4.486 1.992 1.00 0.00 C ATOM 625 C GLN A 41 2.751 3.396 2.951 1.00 0.00 C ATOM 626 O GLN A 41 2.242 3.349 4.095 1.00 0.00 O ATOM 627 CB GLN A 41 2.641 5.845 2.598 1.00 0.00 C ATOM 628 CG GLN A 41 4.053 6.142 3.051 1.00 0.00 C ATOM 629 CD GLN A 41 4.192 7.545 3.591 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.485 8.469 2.868 1.00 0.00 O ATOM 631 NE2 GLN A 41 3.971 7.714 4.870 1.00 0.00 N ATOM 0 H GLN A 41 0.401 4.254 2.299 1.00 0.00 H new ATOM 0 HA GLN A 41 3.108 4.413 1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.346 6.599 1.869 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.974 5.950 3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.344 5.427 3.821 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.738 6.006 2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 41 3.725 6.915 5.455 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.044 8.644 5.282 1.00 0.00 H new ATOM 640 N SER A 42 3.549 2.518 2.488 1.00 0.00 N ATOM 641 CA SER A 42 3.929 1.358 3.193 1.00 0.00 C ATOM 642 C SER A 42 4.845 1.654 4.363 1.00 0.00 C ATOM 643 O SER A 42 5.306 2.794 4.547 1.00 0.00 O ATOM 644 CB SER A 42 4.557 0.387 2.212 1.00 0.00 C ATOM 645 OG SER A 42 3.688 0.207 1.109 1.00 0.00 O ATOM 0 H SER A 42 3.976 2.590 1.565 1.00 0.00 H new ATOM 0 HA SER A 42 3.040 0.910 3.638 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.520 0.768 1.872 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.746 -0.569 2.700 1.00 0.00 H new ATOM 0 HG SER A 42 4.145 0.477 0.285 1.00 0.00 H new ATOM 651 N ASP A 43 5.027 0.628 5.153 1.00 0.00 N ATOM 652 CA ASP A 43 5.904 0.521 6.331 1.00 0.00 C ATOM 653 C ASP A 43 7.146 1.433 6.284 1.00 0.00 C ATOM 654 O ASP A 43 7.298 2.321 7.131 1.00 0.00 O ATOM 655 CB ASP A 43 6.320 -0.963 6.473 1.00 0.00 C ATOM 656 CG ASP A 43 6.490 -1.661 5.105 1.00 0.00 C ATOM 657 OD1 ASP A 43 7.255 -1.141 4.239 1.00 0.00 O ATOM 658 OD2 ASP A 43 5.808 -2.682 4.865 1.00 0.00 O ATOM 0 H ASP A 43 4.526 -0.245 4.988 1.00 0.00 H new ATOM 0 HA ASP A 43 5.342 0.867 7.198 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.257 -1.023 7.027 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.569 -1.494 7.058 1.00 0.00 H new ATOM 663 N GLN A 44 7.955 1.247 5.261 1.00 0.00 N ATOM 664 CA GLN A 44 9.215 1.968 5.006 1.00 0.00 C ATOM 665 C GLN A 44 9.013 3.469 4.876 1.00 0.00 C ATOM 666 O GLN A 44 9.947 4.238 5.008 1.00 0.00 O ATOM 667 CB GLN A 44 9.775 1.482 3.674 1.00 0.00 C ATOM 668 CG GLN A 44 10.190 0.030 3.631 1.00 0.00 C ATOM 669 CD GLN A 44 9.967 -0.559 2.254 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.828 -0.494 1.366 1.00 0.00 O ATOM 671 NE2 GLN A 44 8.811 -1.136 2.063 1.00 0.00 N ATOM 0 H GLN A 44 7.753 0.555 4.539 1.00 0.00 H new ATOM 0 HA GLN A 44 9.880 1.776 5.848 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.024 1.650 2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.638 2.096 3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.242 -0.059 3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.621 -0.536 4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.127 -1.170 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.592 -1.553 1.158 1.00 0.00 H new ATOM 680 N GLY A 45 7.798 3.872 4.610 1.00 0.00 N ATOM 681 CA GLY A 45 7.549 5.247 4.303 1.00 0.00 C ATOM 682 C GLY A 45 7.530 5.409 2.809 1.00 0.00 C ATOM 683 O GLY A 45 7.707 6.482 2.264 1.00 0.00 O ATOM 0 H GLY A 45 6.975 3.270 4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.597 5.564 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.321 5.879 4.742 1.00 0.00 H new ATOM 687 N ARG A 46 7.301 4.297 2.171 1.00 0.00 N ATOM 688 CA ARG A 46 7.309 4.157 0.748 1.00 0.00 C ATOM 689 C ARG A 46 5.898 4.410 0.208 1.00 0.00 C ATOM 690 O ARG A 46 5.023 3.553 0.348 1.00 0.00 O ATOM 691 CB ARG A 46 7.767 2.715 0.494 1.00 0.00 C ATOM 692 CG ARG A 46 7.998 2.257 -0.928 1.00 0.00 C ATOM 693 CD ARG A 46 8.512 0.825 -0.864 1.00 0.00 C ATOM 694 NE ARG A 46 8.870 0.253 -2.150 1.00 0.00 N ATOM 695 CZ ARG A 46 10.036 -0.334 -2.434 1.00 0.00 C ATOM 696 NH1 ARG A 46 10.990 -0.465 -1.486 1.00 0.00 N ATOM 697 NH2 ARG A 46 10.223 -0.862 -3.629 1.00 0.00 N ATOM 0 H ARG A 46 7.094 3.423 2.655 1.00 0.00 H new ATOM 0 HA ARG A 46 7.968 4.867 0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.696 2.564 1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.024 2.051 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.074 2.308 -1.503 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.720 2.903 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.385 0.795 -0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.748 0.199 -0.403 1.00 0.00 H new ATOM 0 HE ARG A 46 8.176 0.303 -2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.823 -0.114 -0.543 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.877 -0.915 -1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.480 -0.820 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.110 -1.312 -3.855 1.00 0.00 H new ATOM 711 N GLU A 47 5.658 5.612 -0.303 1.00 0.00 N ATOM 712 CA GLU A 47 4.365 5.945 -0.885 1.00 0.00 C ATOM 713 C GLU A 47 4.408 5.638 -2.357 1.00 0.00 C ATOM 714 O GLU A 47 5.450 5.819 -3.005 1.00 0.00 O ATOM 715 CB GLU A 47 3.986 7.433 -0.673 1.00 0.00 C ATOM 716 CG GLU A 47 2.514 7.731 -1.027 1.00 0.00 C ATOM 717 CD GLU A 47 2.267 8.565 -2.295 1.00 0.00 C ATOM 718 OE1 GLU A 47 1.800 9.746 -2.181 1.00 0.00 O ATOM 719 OE2 GLU A 47 2.434 8.032 -3.417 1.00 0.00 O ATOM 0 H GLU A 47 6.340 6.370 -0.326 1.00 0.00 H new ATOM 0 HA GLU A 47 3.604 5.347 -0.384 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.167 7.705 0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.636 8.059 -1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.991 6.781 -1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.059 8.250 -0.184 1.00 0.00 H new ATOM 726 N PHE A 48 3.312 5.156 -2.866 1.00 0.00 N ATOM 727 CA PHE A 48 3.182 4.828 -4.264 1.00 0.00 C ATOM 728 C PHE A 48 1.731 4.641 -4.637 1.00 0.00 C ATOM 729 O PHE A 48 0.826 4.737 -3.778 1.00 0.00 O ATOM 730 CB PHE A 48 4.055 3.613 -4.695 1.00 0.00 C ATOM 731 CG PHE A 48 3.866 2.345 -3.904 1.00 0.00 C ATOM 732 CD1 PHE A 48 4.634 2.105 -2.779 1.00 0.00 C ATOM 733 CD2 PHE A 48 2.948 1.388 -4.298 1.00 0.00 C ATOM 734 CE1 PHE A 48 4.496 0.943 -2.061 1.00 0.00 C ATOM 735 CE2 PHE A 48 2.801 0.221 -3.579 1.00 0.00 C ATOM 736 CZ PHE A 48 3.579 0.001 -2.459 1.00 0.00 C ATOM 0 H PHE A 48 2.470 4.976 -2.319 1.00 0.00 H new ATOM 0 HA PHE A 48 3.572 5.678 -4.824 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.848 3.397 -5.743 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.103 3.904 -4.630 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.354 2.844 -2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.342 1.556 -5.176 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.106 0.770 -1.187 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.079 -0.520 -3.891 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.466 -0.913 -1.895 1.00 0.00 H new ATOM 746 N THR A 49 1.489 4.410 -5.901 1.00 0.00 N ATOM 747 CA THR A 49 0.162 4.261 -6.377 1.00 0.00 C ATOM 748 C THR A 49 -0.209 2.787 -6.469 1.00 0.00 C ATOM 749 O THR A 49 0.407 2.012 -7.195 1.00 0.00 O ATOM 750 CB THR A 49 -0.077 5.026 -7.728 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.453 4.927 -8.137 1.00 0.00 O ATOM 752 CG2 THR A 49 0.835 4.536 -8.854 1.00 0.00 C ATOM 0 H THR A 49 2.210 4.322 -6.617 1.00 0.00 H new ATOM 0 HA THR A 49 -0.507 4.726 -5.653 1.00 0.00 H new ATOM 0 HB THR A 49 0.171 6.070 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.022 5.387 -7.485 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.626 5.100 -9.763 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.877 4.682 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.653 3.476 -9.034 1.00 0.00 H new ATOM 760 N ALA A 50 -1.189 2.408 -5.709 1.00 0.00 N ATOM 761 CA ALA A 50 -1.630 1.029 -5.692 1.00 0.00 C ATOM 762 C ALA A 50 -2.727 0.796 -6.725 1.00 0.00 C ATOM 763 O ALA A 50 -3.239 1.752 -7.336 1.00 0.00 O ATOM 764 CB ALA A 50 -2.118 0.652 -4.305 1.00 0.00 C ATOM 0 H ALA A 50 -1.707 3.029 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.782 0.394 -5.950 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.447 -0.387 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.307 0.776 -3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.951 1.296 -4.025 1.00 0.00 H new ATOM 770 N ARG A 51 -3.055 -0.468 -6.949 1.00 0.00 N ATOM 771 CA ARG A 51 -4.144 -0.865 -7.833 1.00 0.00 C ATOM 772 C ARG A 51 -4.965 -1.868 -7.069 1.00 0.00 C ATOM 773 O ARG A 51 -4.394 -2.634 -6.323 1.00 0.00 O ATOM 774 CB ARG A 51 -3.613 -1.505 -9.135 1.00 0.00 C ATOM 775 CG ARG A 51 -2.713 -0.599 -9.969 1.00 0.00 C ATOM 776 CD ARG A 51 -3.436 0.669 -10.378 1.00 0.00 C ATOM 777 NE ARG A 51 -2.567 1.599 -11.108 1.00 0.00 N ATOM 778 CZ ARG A 51 -2.585 2.930 -10.946 1.00 0.00 C ATOM 779 NH1 ARG A 51 -3.300 3.475 -9.962 1.00 0.00 N ATOM 780 NH2 ARG A 51 -1.850 3.714 -11.731 1.00 0.00 N ATOM 0 H ARG A 51 -2.569 -1.255 -6.519 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.731 0.006 -8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.060 -2.409 -8.880 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.462 -1.812 -9.745 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.821 -0.343 -9.398 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.379 -1.133 -10.859 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.292 0.411 -11.002 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.827 1.164 -9.489 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.908 1.208 -11.781 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.835 2.879 -9.330 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.312 4.488 -9.841 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.268 3.303 -12.461 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.868 4.726 -11.602 1.00 0.00 H new ATOM 794 N GLY A 52 -6.279 -1.876 -7.265 1.00 0.00 N ATOM 795 CA GLY A 52 -7.186 -2.737 -6.478 1.00 0.00 C ATOM 796 C GLY A 52 -6.827 -4.209 -6.461 1.00 0.00 C ATOM 797 O GLY A 52 -6.987 -4.875 -5.454 1.00 0.00 O ATOM 0 H GLY A 52 -6.751 -1.299 -7.961 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.206 -2.373 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.196 -2.631 -6.874 1.00 0.00 H new ATOM 801 N ASN A 53 -6.295 -4.708 -7.550 1.00 0.00 N ATOM 802 CA ASN A 53 -5.942 -6.128 -7.636 1.00 0.00 C ATOM 803 C ASN A 53 -4.588 -6.413 -6.996 1.00 0.00 C ATOM 804 O ASN A 53 -4.134 -7.546 -6.961 1.00 0.00 O ATOM 805 CB ASN A 53 -5.966 -6.626 -9.088 1.00 0.00 C ATOM 806 CG ASN A 53 -7.351 -6.586 -9.730 1.00 0.00 C ATOM 807 OD1 ASN A 53 -7.478 -6.375 -10.922 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.394 -6.799 -8.952 1.00 0.00 N ATOM 0 H ASN A 53 -6.093 -4.167 -8.391 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.699 -6.676 -7.076 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.283 -6.019 -9.682 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.591 -7.649 -9.118 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.335 -6.789 -9.346 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.260 -6.973 -7.956 1.00 0.00 H new ATOM 815 N GLN A 54 -3.961 -5.379 -6.482 1.00 0.00 N ATOM 816 CA GLN A 54 -2.681 -5.481 -5.847 1.00 0.00 C ATOM 817 C GLN A 54 -2.828 -5.146 -4.369 1.00 0.00 C ATOM 818 O GLN A 54 -1.836 -5.009 -3.659 1.00 0.00 O ATOM 819 CB GLN A 54 -1.721 -4.477 -6.493 1.00 0.00 C ATOM 820 CG GLN A 54 -1.512 -4.671 -7.988 1.00 0.00 C ATOM 821 CD GLN A 54 -0.510 -3.696 -8.590 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.657 -3.284 -9.735 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.539 -3.376 -7.866 1.00 0.00 N ATOM 0 H GLN A 54 -4.338 -4.431 -6.497 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.292 -6.493 -5.960 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.100 -3.470 -6.320 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.755 -4.545 -5.993 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.171 -5.690 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.468 -4.559 -8.499 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.632 -3.735 -6.916 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.260 -2.768 -8.254 1.00 0.00 H new ATOM 832 N VAL A 55 -4.069 -5.025 -3.909 1.00 0.00 N ATOM 833 CA VAL A 55 -4.342 -4.601 -2.544 1.00 0.00 C ATOM 834 C VAL A 55 -5.208 -5.616 -1.858 1.00 0.00 C ATOM 835 O VAL A 55 -6.115 -6.189 -2.460 1.00 0.00 O ATOM 836 CB VAL A 55 -5.052 -3.204 -2.482 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.259 -2.721 -1.048 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.308 -2.161 -3.291 1.00 0.00 C ATOM 0 H VAL A 55 -4.903 -5.216 -4.465 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.380 -4.513 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.037 -3.343 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.754 -1.750 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.878 -3.438 -0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.293 -2.630 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.831 -1.207 -3.223 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.297 -2.049 -2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.260 -2.475 -4.334 1.00 0.00 H new ATOM 848 N ARG A 56 -4.904 -5.862 -0.618 1.00 0.00 N ATOM 849 CA ARG A 56 -5.641 -6.756 0.180 1.00 0.00 C ATOM 850 C ARG A 56 -5.845 -6.208 1.544 1.00 0.00 C ATOM 851 O ARG A 56 -4.902 -5.755 2.207 1.00 0.00 O ATOM 852 CB ARG A 56 -4.910 -8.045 0.295 1.00 0.00 C ATOM 853 CG ARG A 56 -4.962 -8.902 -0.938 1.00 0.00 C ATOM 854 CD ARG A 56 -6.123 -9.875 -0.882 1.00 0.00 C ATOM 855 NE ARG A 56 -6.059 -10.752 0.320 1.00 0.00 N ATOM 856 CZ ARG A 56 -7.092 -11.430 0.857 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.312 -11.338 0.322 1.00 0.00 N ATOM 858 NH2 ARG A 56 -6.896 -12.184 1.931 1.00 0.00 N ATOM 0 H ARG A 56 -4.116 -5.429 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.611 -6.908 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.867 -7.837 0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.322 -8.609 1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.057 -8.269 -1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.027 -9.453 -1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.061 -9.320 -0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.123 -10.491 -1.781 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.152 -10.848 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.466 -10.752 -0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.090 -11.854 0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.967 -12.248 2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.675 -12.699 2.341 1.00 0.00 H new ATOM 872 N LEU A 57 -7.052 -6.235 1.931 1.00 0.00 N ATOM 873 CA LEU A 57 -7.443 -5.945 3.266 1.00 0.00 C ATOM 874 C LEU A 57 -7.641 -7.287 3.913 1.00 0.00 C ATOM 875 O LEU A 57 -8.239 -8.175 3.287 1.00 0.00 O ATOM 876 CB LEU A 57 -8.691 -5.016 3.312 1.00 0.00 C ATOM 877 CG LEU A 57 -9.930 -5.439 2.504 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.803 -6.456 3.241 1.00 0.00 C ATOM 879 CD2 LEU A 57 -10.740 -4.233 2.064 1.00 0.00 C ATOM 0 H LEU A 57 -7.832 -6.466 1.315 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.692 -5.375 3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.991 -4.910 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.386 -4.028 2.966 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.558 -5.942 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.661 -6.716 2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.220 -7.353 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.151 -6.025 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -11.608 -4.566 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.072 -3.678 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -10.122 -3.588 1.439 1.00 0.00 H new ATOM 891 N ILE A 58 -7.069 -7.472 5.102 1.00 0.00 N ATOM 892 CA ILE A 58 -7.041 -8.763 5.779 1.00 0.00 C ATOM 893 C ILE A 58 -5.985 -9.660 5.081 1.00 0.00 C ATOM 894 O ILE A 58 -5.667 -9.469 3.889 1.00 0.00 O ATOM 895 CB ILE A 58 -8.464 -9.455 5.854 1.00 0.00 C ATOM 896 CG1 ILE A 58 -9.458 -8.541 6.601 1.00 0.00 C ATOM 897 CG2 ILE A 58 -8.402 -10.833 6.529 1.00 0.00 C ATOM 898 CD1 ILE A 58 -10.880 -9.072 6.655 1.00 0.00 C ATOM 0 H ILE A 58 -6.610 -6.725 5.623 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.757 -8.607 6.820 1.00 0.00 H new ATOM 0 HB ILE A 58 -8.808 -9.609 4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -9.100 -8.391 7.620 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -9.466 -7.563 6.119 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -9.400 -11.269 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -7.737 -11.486 5.963 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -8.024 -10.724 7.546 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -11.511 -8.368 7.198 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -11.261 -9.194 5.641 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -10.890 -10.035 7.165 1.00 0.00 H new