USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 493 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 27 THR OG1 : rot 180:sc= -0.711 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.23) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 MET CE :methyl -117:sc= -1.67 (180deg=-1.94!) USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= 0.751 (180deg=0.691) USER MOD Single : A 56 SER OG : rot 115:sc= 0.386 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 69 GLN : amide:sc= -1.1 K(o=-1.1,f=-11!) USER MOD Single : A 71 THR OG1 : rot -150:sc= -0.166 USER MOD Single : A 72 TYR OH : rot 172:sc= 0.164 USER MOD Single : A 73 SER OG : rot 145:sc= 0.0461 USER MOD Single : A 86 SER OG : rot 112:sc= 1.4 USER MOD Single : A 90 SER OG : rot 36:sc= 0.831 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.625 3.830 -1.102 1.00 0.00 N ATOM 149 CA LEU A 13 -4.736 2.698 -1.336 1.00 0.00 C ATOM 150 C LEU A 13 -5.512 1.494 -1.860 1.00 0.00 C ATOM 151 O LEU A 13 -6.422 0.993 -1.200 1.00 0.00 O ATOM 152 CB LEU A 13 -4.003 2.324 -0.046 1.00 0.00 C ATOM 153 CG LEU A 13 -2.649 1.635 -0.218 1.00 0.00 C ATOM 154 CD1 LEU A 13 -1.851 1.694 1.075 1.00 0.00 C ATOM 155 CD2 LEU A 13 -2.837 0.193 -0.666 1.00 0.00 C ATOM 0 HA LEU A 13 -4.006 2.992 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.854 3.231 0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.649 1.669 0.539 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.090 2.164 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.891 1.199 0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.685 2.735 1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.405 1.191 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.863 -0.282 -0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.416 -0.348 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.367 0.174 -1.618 1.00 0.00 H new ATOM 167 N VAL A 14 -5.146 1.033 -3.052 1.00 0.00 N ATOM 168 CA VAL A 14 -5.806 -0.114 -3.664 1.00 0.00 C ATOM 169 C VAL A 14 -4.878 -1.323 -3.708 1.00 0.00 C ATOM 170 O VAL A 14 -3.983 -1.402 -4.550 1.00 0.00 O ATOM 171 CB VAL A 14 -6.279 0.208 -5.094 1.00 0.00 C ATOM 172 CG1 VAL A 14 -6.934 -1.010 -5.727 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.233 1.393 -5.085 1.00 0.00 C ATOM 0 H VAL A 14 -4.396 1.437 -3.613 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.673 -0.347 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.409 0.476 -5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.262 -0.763 -6.737 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.216 -1.829 -5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.794 -1.312 -5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.557 1.607 -6.103 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.101 1.157 -4.470 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.725 2.266 -4.675 1.00 0.00 H new ATOM 183 N VAL A 15 -5.097 -2.263 -2.795 1.00 0.00 N ATOM 184 CA VAL A 15 -4.282 -3.471 -2.730 1.00 0.00 C ATOM 185 C VAL A 15 -4.712 -4.482 -3.787 1.00 0.00 C ATOM 186 O VAL A 15 -5.890 -4.572 -4.130 1.00 0.00 O ATOM 187 CB VAL A 15 -4.366 -4.130 -1.340 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.365 -5.270 -1.228 1.00 0.00 C ATOM 189 CG2 VAL A 15 -4.136 -3.098 -0.246 1.00 0.00 C ATOM 0 H VAL A 15 -5.832 -2.212 -2.090 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.252 -3.169 -2.919 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.367 -4.543 -1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.439 -5.723 -0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.582 -6.020 -1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.356 -4.884 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.199 -3.581 0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.148 -2.653 -0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.896 -2.319 -0.315 1.00 0.00 H new ATOM 199 N GLU A 16 -3.747 -5.241 -4.298 1.00 0.00 N ATOM 200 CA GLU A 16 -4.027 -6.246 -5.317 1.00 0.00 C ATOM 201 C GLU A 16 -3.514 -7.616 -4.884 1.00 0.00 C ATOM 202 O GLU A 16 -2.321 -7.910 -4.952 1.00 0.00 O ATOM 203 CB GLU A 16 -3.386 -5.846 -6.648 1.00 0.00 C ATOM 204 CG GLU A 16 -4.187 -4.813 -7.423 1.00 0.00 C ATOM 205 CD GLU A 16 -5.332 -5.428 -8.204 1.00 0.00 C ATOM 206 OE1 GLU A 16 -6.245 -5.996 -7.569 1.00 0.00 O ATOM 207 OE2 GLU A 16 -5.314 -5.342 -9.450 1.00 0.00 O ATOM 0 H GLU A 16 -2.767 -5.179 -4.024 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.108 -6.306 -5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.388 -5.451 -6.457 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.264 -6.736 -7.265 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.583 -4.071 -6.730 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.525 -4.286 -8.110 1.00 0.00 H new ATOM 214 N PRO A 17 -4.437 -8.476 -4.428 1.00 0.00 N ATOM 215 CA PRO A 17 -5.861 -8.136 -4.342 1.00 0.00 C ATOM 216 C PRO A 17 -6.146 -7.102 -3.258 1.00 0.00 C ATOM 217 O PRO A 17 -5.276 -6.783 -2.449 1.00 0.00 O ATOM 218 CB PRO A 17 -6.523 -9.472 -3.994 1.00 0.00 C ATOM 219 CG PRO A 17 -5.456 -10.259 -3.315 1.00 0.00 C ATOM 220 CD PRO A 17 -4.162 -9.844 -3.960 1.00 0.00 C ATOM 0 HA PRO A 17 -6.230 -7.689 -5.265 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.385 -9.329 -3.342 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.881 -9.981 -4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.442 -10.055 -2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.625 -11.329 -3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.334 -9.867 -3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.894 -10.505 -4.785 1.00 0.00 H new ATOM 228 N GLU A 18 -7.370 -6.583 -3.250 1.00 0.00 N ATOM 229 CA GLU A 18 -7.768 -5.584 -2.265 1.00 0.00 C ATOM 230 C GLU A 18 -7.827 -6.192 -0.866 1.00 0.00 C ATOM 231 O GLU A 18 -7.365 -5.592 0.103 1.00 0.00 O ATOM 232 CB GLU A 18 -9.129 -4.988 -2.632 1.00 0.00 C ATOM 233 CG GLU A 18 -10.273 -5.984 -2.545 1.00 0.00 C ATOM 234 CD GLU A 18 -11.615 -5.362 -2.881 1.00 0.00 C ATOM 235 OE1 GLU A 18 -11.860 -5.087 -4.074 1.00 0.00 O ATOM 236 OE2 GLU A 18 -12.420 -5.151 -1.949 1.00 0.00 O ATOM 0 H GLU A 18 -8.102 -6.837 -3.913 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.020 -4.791 -2.266 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.339 -4.148 -1.970 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.081 -4.591 -3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.080 -6.813 -3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.312 -6.400 -1.538 1.00 0.00 H new ATOM 243 N GLY A 19 -8.400 -7.388 -0.771 1.00 0.00 N ATOM 244 CA GLY A 19 -8.511 -8.058 0.511 1.00 0.00 C ATOM 245 C GLY A 19 -7.249 -7.932 1.342 1.00 0.00 C ATOM 246 O GLY A 19 -7.312 -7.718 2.551 1.00 0.00 O ATOM 0 H GLY A 19 -8.789 -7.905 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.351 -7.639 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.731 -9.113 0.348 1.00 0.00 H new ATOM 250 N GLY A 20 -6.097 -8.067 0.690 1.00 0.00 N ATOM 251 CA GLY A 20 -4.831 -7.966 1.392 1.00 0.00 C ATOM 252 C GLY A 20 -4.295 -9.318 1.818 1.00 0.00 C ATOM 253 O GLY A 20 -3.652 -9.438 2.861 1.00 0.00 O ATOM 0 H GLY A 20 -6.019 -8.244 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.101 -7.475 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.956 -7.335 2.272 1.00 0.00 H new ATOM 257 N ALA A 21 -4.560 -10.340 1.010 1.00 0.00 N ATOM 258 CA ALA A 21 -4.099 -11.690 1.309 1.00 0.00 C ATOM 259 C ALA A 21 -3.825 -12.472 0.029 1.00 0.00 C ATOM 260 O ALA A 21 -4.606 -12.421 -0.921 1.00 0.00 O ATOM 261 CB ALA A 21 -5.123 -12.419 2.166 1.00 0.00 C ATOM 0 H ALA A 21 -5.092 -10.258 0.143 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.164 -11.614 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.766 -13.426 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.267 -11.877 3.101 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.071 -12.477 1.630 1.00 0.00 H new ATOM 267 N VAL A 22 -2.709 -13.195 0.010 1.00 0.00 N ATOM 268 CA VAL A 22 -2.332 -13.988 -1.153 1.00 0.00 C ATOM 269 C VAL A 22 -1.556 -15.234 -0.741 1.00 0.00 C ATOM 270 O VAL A 22 -1.024 -15.308 0.366 1.00 0.00 O ATOM 271 CB VAL A 22 -1.478 -13.168 -2.139 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.278 -12.000 -2.695 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.206 -12.680 -1.462 1.00 0.00 C ATOM 0 H VAL A 22 -2.051 -13.247 0.787 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.257 -14.286 -1.646 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.195 -13.812 -2.972 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.658 -11.432 -3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.157 -12.377 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.593 -11.352 -1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.386 -12.103 -2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.465 -12.051 -0.610 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.374 -13.536 -1.118 1.00 0.00 H new ATOM 283 N ALA A 23 -1.496 -16.211 -1.639 1.00 0.00 N ATOM 284 CA ALA A 23 -0.783 -17.454 -1.370 1.00 0.00 C ATOM 285 C ALA A 23 0.696 -17.192 -1.105 1.00 0.00 C ATOM 286 O ALA A 23 1.244 -16.155 -1.478 1.00 0.00 O ATOM 287 CB ALA A 23 -0.949 -18.421 -2.533 1.00 0.00 C ATOM 0 H ALA A 23 -1.933 -16.166 -2.560 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.212 -17.903 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.411 -19.344 -2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.007 -18.642 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.548 -17.971 -3.441 1.00 0.00 H new ATOM 293 N PRO A 24 1.358 -18.153 -0.444 1.00 0.00 N ATOM 294 CA PRO A 24 2.783 -18.048 -0.114 1.00 0.00 C ATOM 295 C PRO A 24 3.673 -18.147 -1.348 1.00 0.00 C ATOM 296 O PRO A 24 4.089 -19.237 -1.740 1.00 0.00 O ATOM 297 CB PRO A 24 3.020 -19.243 0.814 1.00 0.00 C ATOM 298 CG PRO A 24 1.966 -20.227 0.442 1.00 0.00 C ATOM 299 CD PRO A 24 0.768 -19.416 0.031 1.00 0.00 C ATOM 0 HA PRO A 24 3.028 -17.086 0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.017 -19.660 0.675 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.939 -18.953 1.862 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.301 -20.868 -0.373 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.726 -20.879 1.282 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.196 -19.912 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.087 -19.252 0.867 1.00 0.00 H new ATOM 307 N GLY A 25 3.961 -17.001 -1.957 1.00 0.00 N ATOM 308 CA GLY A 25 4.801 -16.981 -3.141 1.00 0.00 C ATOM 309 C GLY A 25 4.154 -16.246 -4.298 1.00 0.00 C ATOM 310 O GLY A 25 4.540 -16.428 -5.452 1.00 0.00 O ATOM 0 H GLY A 25 3.628 -16.086 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.752 -16.507 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.022 -18.005 -3.443 1.00 0.00 H new ATOM 314 N GLY A 26 3.165 -15.412 -3.989 1.00 0.00 N ATOM 315 CA GLY A 26 2.478 -14.660 -5.023 1.00 0.00 C ATOM 316 C GLY A 26 3.063 -13.276 -5.219 1.00 0.00 C ATOM 317 O GLY A 26 4.230 -13.036 -4.906 1.00 0.00 O ATOM 0 H GLY A 26 2.828 -15.244 -3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.530 -15.210 -5.963 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.423 -14.572 -4.763 1.00 0.00 H new ATOM 321 N THR A 27 2.252 -12.361 -5.740 1.00 0.00 N ATOM 322 CA THR A 27 2.696 -10.993 -5.981 1.00 0.00 C ATOM 323 C THR A 27 1.574 -9.996 -5.716 1.00 0.00 C ATOM 324 O THR A 27 0.498 -10.086 -6.307 1.00 0.00 O ATOM 325 CB THR A 27 3.199 -10.812 -7.425 1.00 0.00 C ATOM 326 OG1 THR A 27 4.167 -11.820 -7.738 1.00 0.00 O ATOM 327 CG2 THR A 27 3.816 -9.434 -7.614 1.00 0.00 C ATOM 0 H THR A 27 1.283 -12.542 -6.003 1.00 0.00 H new ATOM 0 HA THR A 27 3.518 -10.801 -5.292 1.00 0.00 H new ATOM 0 HB THR A 27 2.346 -10.907 -8.097 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.480 -11.698 -8.659 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.164 -9.329 -8.642 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.069 -8.669 -7.404 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.658 -9.316 -6.932 1.00 0.00 H new ATOM 335 N VAL A 28 1.832 -9.045 -4.824 1.00 0.00 N ATOM 336 CA VAL A 28 0.844 -8.029 -4.482 1.00 0.00 C ATOM 337 C VAL A 28 1.259 -6.660 -5.007 1.00 0.00 C ATOM 338 O VAL A 28 2.433 -6.292 -4.956 1.00 0.00 O ATOM 339 CB VAL A 28 0.634 -7.940 -2.958 1.00 0.00 C ATOM 340 CG1 VAL A 28 -0.317 -6.803 -2.616 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.115 -9.263 -2.414 1.00 0.00 C ATOM 0 H VAL A 28 2.717 -8.957 -4.325 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.092 -8.327 -4.954 1.00 0.00 H new ATOM 0 HB VAL A 28 1.595 -7.732 -2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.453 -6.755 -1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.100 -5.861 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.280 -6.977 -3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.028 -9.182 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.836 -9.504 -2.889 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.837 -10.052 -2.626 1.00 0.00 H new ATOM 351 N THR A 29 0.287 -5.906 -5.513 1.00 0.00 N ATOM 352 CA THR A 29 0.551 -4.577 -6.049 1.00 0.00 C ATOM 353 C THR A 29 -0.120 -3.500 -5.204 1.00 0.00 C ATOM 354 O THR A 29 -1.340 -3.334 -5.246 1.00 0.00 O ATOM 355 CB THR A 29 0.062 -4.451 -7.505 1.00 0.00 C ATOM 356 OG1 THR A 29 0.536 -5.559 -8.278 1.00 0.00 O ATOM 357 CG2 THR A 29 0.544 -3.149 -8.126 1.00 0.00 C ATOM 0 H THR A 29 -0.690 -6.194 -5.562 1.00 0.00 H new ATOM 0 HA THR A 29 1.631 -4.434 -6.023 1.00 0.00 H new ATOM 0 HB THR A 29 -1.028 -4.451 -7.501 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.220 -5.473 -9.202 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.187 -3.082 -9.154 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.157 -2.307 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.634 -3.124 -8.118 1.00 0.00 H new ATOM 365 N LEU A 30 0.683 -2.770 -4.438 1.00 0.00 N ATOM 366 CA LEU A 30 0.166 -1.707 -3.583 1.00 0.00 C ATOM 367 C LEU A 30 0.238 -0.357 -4.289 1.00 0.00 C ATOM 368 O LEU A 30 1.296 0.271 -4.348 1.00 0.00 O ATOM 369 CB LEU A 30 0.953 -1.652 -2.273 1.00 0.00 C ATOM 370 CG LEU A 30 0.896 -2.908 -1.402 1.00 0.00 C ATOM 371 CD1 LEU A 30 2.180 -3.062 -0.602 1.00 0.00 C ATOM 372 CD2 LEU A 30 -0.310 -2.860 -0.475 1.00 0.00 C ATOM 0 H LEU A 30 1.694 -2.895 -4.391 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.879 -1.926 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.997 -1.444 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.585 -0.810 -1.686 1.00 0.00 H new ATOM 0 HG LEU A 30 0.793 -3.775 -2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.121 -3.961 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.026 -3.143 -1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.315 -2.192 0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.335 -3.762 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.238 -1.985 0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.223 -2.799 -1.068 1.00 0.00 H new ATOM 384 N THR A 31 -0.896 0.086 -4.823 1.00 0.00 N ATOM 385 CA THR A 31 -0.963 1.362 -5.524 1.00 0.00 C ATOM 386 C THR A 31 -1.479 2.467 -4.608 1.00 0.00 C ATOM 387 O THR A 31 -2.441 2.273 -3.866 1.00 0.00 O ATOM 388 CB THR A 31 -1.872 1.275 -6.765 1.00 0.00 C ATOM 389 OG1 THR A 31 -1.525 0.125 -7.546 1.00 0.00 O ATOM 390 CG2 THR A 31 -1.747 2.529 -7.617 1.00 0.00 C ATOM 0 H THR A 31 -1.781 -0.420 -4.783 1.00 0.00 H new ATOM 0 HA THR A 31 0.052 1.601 -5.842 1.00 0.00 H new ATOM 0 HB THR A 31 -2.904 1.187 -6.427 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.108 0.075 -8.332 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.398 2.444 -8.487 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.039 3.399 -7.029 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.714 2.644 -7.946 1.00 0.00 H new ATOM 398 N CYS A 32 -0.832 3.626 -4.666 1.00 0.00 N ATOM 399 CA CYS A 32 -1.225 4.763 -3.842 1.00 0.00 C ATOM 400 C CYS A 32 -1.334 6.032 -4.682 1.00 0.00 C ATOM 401 O CYS A 32 -0.396 6.826 -4.749 1.00 0.00 O ATOM 402 CB CYS A 32 -0.217 4.972 -2.710 1.00 0.00 C ATOM 403 SG CYS A 32 -0.575 6.410 -1.651 1.00 0.00 S ATOM 0 H CYS A 32 -0.033 3.803 -5.275 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.204 4.548 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.192 4.076 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.777 5.090 -3.141 1.00 0.00 H new ATOM 519 N GLN A 41 4.640 12.683 -3.965 1.00 0.00 N ATOM 520 CA GLN A 41 5.732 11.869 -3.445 1.00 0.00 C ATOM 521 C GLN A 41 5.200 10.604 -2.780 1.00 0.00 C ATOM 522 O GLN A 41 4.723 10.641 -1.646 1.00 0.00 O ATOM 523 CB GLN A 41 6.565 12.674 -2.445 1.00 0.00 C ATOM 524 CG GLN A 41 7.387 13.778 -3.088 1.00 0.00 C ATOM 525 CD GLN A 41 8.368 13.252 -4.118 1.00 0.00 C ATOM 526 OE1 GLN A 41 8.122 13.329 -5.322 1.00 0.00 O ATOM 527 NE2 GLN A 41 9.487 12.714 -3.649 1.00 0.00 N ATOM 0 HA GLN A 41 6.365 11.578 -4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 41 5.900 13.114 -1.702 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.234 11.997 -1.914 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.717 14.495 -3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.933 14.317 -2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.650 12.671 -2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.184 12.344 -4.295 1.00 0.00 H new ATOM 536 N ILE A 42 5.286 9.486 -3.493 1.00 0.00 N ATOM 537 CA ILE A 42 4.813 8.209 -2.971 1.00 0.00 C ATOM 538 C ILE A 42 5.896 7.516 -2.151 1.00 0.00 C ATOM 539 O ILE A 42 7.057 7.461 -2.557 1.00 0.00 O ATOM 540 CB ILE A 42 4.363 7.270 -4.105 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.471 8.021 -5.096 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.631 6.064 -3.535 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.221 8.596 -4.468 1.00 0.00 C ATOM 0 H ILE A 42 5.679 9.438 -4.433 1.00 0.00 H new ATOM 0 HA ILE A 42 3.959 8.426 -2.330 1.00 0.00 H new ATOM 0 HB ILE A 42 5.247 6.917 -4.636 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.045 8.829 -5.549 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.185 7.344 -5.901 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.319 5.410 -4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.295 5.518 -2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.753 6.399 -2.982 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.637 9.114 -5.229 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.625 7.790 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.499 9.299 -3.682 1.00 0.00 H new ATOM 555 N HIS A 43 5.507 6.987 -0.995 1.00 0.00 N ATOM 556 CA HIS A 43 6.445 6.295 -0.118 1.00 0.00 C ATOM 557 C HIS A 43 5.867 4.962 0.350 1.00 0.00 C ATOM 558 O HIS A 43 4.665 4.723 0.240 1.00 0.00 O ATOM 559 CB HIS A 43 6.787 7.168 1.089 1.00 0.00 C ATOM 560 CG HIS A 43 7.974 8.054 0.870 1.00 0.00 C ATOM 561 ND1 HIS A 43 7.867 9.398 0.582 1.00 0.00 N ATOM 562 CD2 HIS A 43 9.300 7.782 0.901 1.00 0.00 C ATOM 563 CE1 HIS A 43 9.076 9.914 0.443 1.00 0.00 C ATOM 564 NE2 HIS A 43 9.963 8.954 0.632 1.00 0.00 N ATOM 0 H HIS A 43 4.550 7.024 -0.644 1.00 0.00 H new ATOM 0 HA HIS A 43 7.356 6.098 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.924 7.786 1.337 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.977 6.526 1.949 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.752 6.822 1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.300 10.945 0.214 1.00 0.00 H new ATOM 0 HE2 HIS A 43 10.976 9.065 0.586 1.00 0.00 H new ATOM 573 N TRP A 44 6.732 4.099 0.871 1.00 0.00 N ATOM 574 CA TRP A 44 6.307 2.790 1.355 1.00 0.00 C ATOM 575 C TRP A 44 6.962 2.466 2.693 1.00 0.00 C ATOM 576 O TRP A 44 8.185 2.364 2.787 1.00 0.00 O ATOM 577 CB TRP A 44 6.650 1.709 0.330 1.00 0.00 C ATOM 578 CG TRP A 44 5.906 1.858 -0.963 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.442 2.127 -2.190 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.492 1.749 -1.155 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.445 2.192 -3.134 1.00 0.00 N ATOM 582 CE2 TRP A 44 4.240 1.963 -2.524 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.414 1.490 -0.304 1.00 0.00 C ATOM 584 CZ2 TRP A 44 2.955 1.926 -3.059 1.00 0.00 C ATOM 585 CZ3 TRP A 44 2.139 1.454 -0.836 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.918 1.670 -2.203 1.00 0.00 C ATOM 0 H TRP A 44 7.731 4.282 0.969 1.00 0.00 H new ATOM 0 HA TRP A 44 5.227 2.816 1.497 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.721 1.735 0.130 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.430 0.731 0.757 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.494 2.268 -2.389 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.580 2.380 -4.127 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.575 1.321 0.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.783 2.093 -4.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.299 1.256 -0.187 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.910 1.634 -2.589 1.00 0.00 H new ATOM 597 N MET A 45 6.141 2.305 3.726 1.00 0.00 N ATOM 598 CA MET A 45 6.643 1.990 5.058 1.00 0.00 C ATOM 599 C MET A 45 6.203 0.595 5.490 1.00 0.00 C ATOM 600 O MET A 45 5.104 0.149 5.159 1.00 0.00 O ATOM 601 CB MET A 45 6.151 3.028 6.070 1.00 0.00 C ATOM 602 CG MET A 45 6.491 4.459 5.686 1.00 0.00 C ATOM 603 SD MET A 45 8.135 4.954 6.235 1.00 0.00 S ATOM 604 CE MET A 45 7.958 4.806 8.011 1.00 0.00 C ATOM 0 H MET A 45 5.126 2.387 3.666 1.00 0.00 H new ATOM 0 HA MET A 45 7.732 2.013 5.023 1.00 0.00 H new ATOM 0 HB2 MET A 45 5.070 2.936 6.176 1.00 0.00 H new ATOM 0 HB3 MET A 45 6.587 2.809 7.045 1.00 0.00 H new ATOM 0 HG2 MET A 45 6.427 4.565 4.603 1.00 0.00 H new ATOM 0 HG3 MET A 45 5.750 5.132 6.117 1.00 0.00 H new ATOM 0 HE1 MET A 45 8.087 5.785 8.472 1.00 0.00 H new ATOM 0 HE2 MET A 45 6.966 4.421 8.247 1.00 0.00 H new ATOM 0 HE3 MET A 45 8.714 4.121 8.396 1.00 0.00 H new ATOM 614 N LYS A 46 7.068 -0.091 6.229 1.00 0.00 N ATOM 615 CA LYS A 46 6.768 -1.436 6.707 1.00 0.00 C ATOM 616 C LYS A 46 6.936 -1.525 8.221 1.00 0.00 C ATOM 617 O LYS A 46 8.055 -1.595 8.728 1.00 0.00 O ATOM 618 CB LYS A 46 7.679 -2.457 6.022 1.00 0.00 C ATOM 619 CG LYS A 46 7.065 -3.842 5.911 1.00 0.00 C ATOM 620 CD LYS A 46 8.090 -4.873 5.470 1.00 0.00 C ATOM 621 CE LYS A 46 7.676 -6.279 5.874 1.00 0.00 C ATOM 622 NZ LYS A 46 7.954 -6.547 7.313 1.00 0.00 N ATOM 0 H LYS A 46 7.983 0.262 6.510 1.00 0.00 H new ATOM 0 HA LYS A 46 5.730 -1.660 6.460 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.927 -2.098 5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.614 -2.527 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.646 -4.133 6.874 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.241 -3.819 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.213 -4.826 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.058 -4.637 5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.612 -6.415 5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.209 -7.005 5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.508 -7.444 7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.981 -6.610 7.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.567 -5.774 7.891 1.00 0.00 H new ATOM 636 N ASP A 47 5.817 -1.523 8.936 1.00 0.00 N ATOM 637 CA ASP A 47 5.839 -1.607 10.392 1.00 0.00 C ATOM 638 C ASP A 47 6.409 -0.330 11.001 1.00 0.00 C ATOM 639 O ASP A 47 7.162 -0.375 11.973 1.00 0.00 O ATOM 640 CB ASP A 47 6.665 -2.814 10.842 1.00 0.00 C ATOM 641 CG ASP A 47 6.264 -4.089 10.126 1.00 0.00 C ATOM 642 OD1 ASP A 47 5.245 -4.695 10.519 1.00 0.00 O ATOM 643 OD2 ASP A 47 6.968 -4.480 9.173 1.00 0.00 O ATOM 0 H ASP A 47 4.883 -1.464 8.531 1.00 0.00 H new ATOM 0 HA ASP A 47 4.813 -1.728 10.740 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.721 -2.616 10.661 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.546 -2.952 11.917 1.00 0.00 H new ATOM 648 N GLY A 48 6.046 0.810 10.420 1.00 0.00 N ATOM 649 CA GLY A 48 6.531 2.084 10.918 1.00 0.00 C ATOM 650 C GLY A 48 8.011 2.284 10.655 1.00 0.00 C ATOM 651 O GLY A 48 8.714 2.898 11.457 1.00 0.00 O ATOM 0 H GLY A 48 5.425 0.874 9.613 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.969 2.892 10.449 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.344 2.147 11.990 1.00 0.00 H new ATOM 655 N VAL A 49 8.486 1.761 9.529 1.00 0.00 N ATOM 656 CA VAL A 49 9.892 1.885 9.162 1.00 0.00 C ATOM 657 C VAL A 49 10.061 1.955 7.649 1.00 0.00 C ATOM 658 O VAL A 49 9.450 1.197 6.895 1.00 0.00 O ATOM 659 CB VAL A 49 10.719 0.705 9.706 1.00 0.00 C ATOM 660 CG1 VAL A 49 12.171 0.825 9.270 1.00 0.00 C ATOM 661 CG2 VAL A 49 10.613 0.634 11.222 1.00 0.00 C ATOM 0 H VAL A 49 7.918 1.247 8.855 1.00 0.00 H new ATOM 0 HA VAL A 49 10.256 2.811 9.608 1.00 0.00 H new ATOM 0 HB VAL A 49 10.316 -0.220 9.293 1.00 0.00 H new ATOM 0 HG11 VAL A 49 12.740 -0.017 9.664 1.00 0.00 H new ATOM 0 HG12 VAL A 49 12.225 0.823 8.181 1.00 0.00 H new ATOM 0 HG13 VAL A 49 12.590 1.756 9.652 1.00 0.00 H new ATOM 0 HG21 VAL A 49 11.203 -0.205 11.589 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.989 1.560 11.657 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.570 0.497 11.508 1.00 0.00 H new ATOM 671 N PRO A 50 10.910 2.886 7.191 1.00 0.00 N ATOM 672 CA PRO A 50 11.181 3.077 5.763 1.00 0.00 C ATOM 673 C PRO A 50 11.972 1.920 5.163 1.00 0.00 C ATOM 674 O PRO A 50 12.859 1.360 5.809 1.00 0.00 O ATOM 675 CB PRO A 50 12.008 4.365 5.728 1.00 0.00 C ATOM 676 CG PRO A 50 12.651 4.439 7.070 1.00 0.00 C ATOM 677 CD PRO A 50 11.673 3.824 8.032 1.00 0.00 C ATOM 0 HA PRO A 50 10.263 3.127 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.753 4.335 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.378 5.235 5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.599 3.900 7.079 1.00 0.00 H new ATOM 0 HG3 PRO A 50 12.869 5.472 7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.181 3.310 8.848 1.00 0.00 H new ATOM 0 HD3 PRO A 50 11.026 4.576 8.483 1.00 0.00 H new ATOM 685 N LEU A 51 11.647 1.566 3.925 1.00 0.00 N ATOM 686 CA LEU A 51 12.328 0.475 3.237 1.00 0.00 C ATOM 687 C LEU A 51 13.181 1.004 2.088 1.00 0.00 C ATOM 688 O LEU A 51 12.821 1.962 1.405 1.00 0.00 O ATOM 689 CB LEU A 51 11.309 -0.535 2.707 1.00 0.00 C ATOM 690 CG LEU A 51 10.264 -1.024 3.711 1.00 0.00 C ATOM 691 CD1 LEU A 51 8.970 -1.388 2.999 1.00 0.00 C ATOM 692 CD2 LEU A 51 10.795 -2.213 4.497 1.00 0.00 C ATOM 0 H LEU A 51 10.916 2.019 3.377 1.00 0.00 H new ATOM 0 HA LEU A 51 12.983 -0.021 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.789 -0.086 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.850 -1.401 2.325 1.00 0.00 H new ATOM 0 HG LEU A 51 10.055 -0.216 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.238 -1.734 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.580 -0.511 2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.163 -2.180 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.038 -2.547 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.033 -3.026 3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.695 -1.919 5.038 1.00 0.00 H new ATOM 704 N PRO A 52 14.340 0.364 1.868 1.00 0.00 N ATOM 705 CA PRO A 52 15.267 0.751 0.800 1.00 0.00 C ATOM 706 C PRO A 52 14.717 0.438 -0.587 1.00 0.00 C ATOM 707 O PRO A 52 15.023 -0.605 -1.166 1.00 0.00 O ATOM 708 CB PRO A 52 16.510 -0.095 1.087 1.00 0.00 C ATOM 709 CG PRO A 52 15.999 -1.279 1.832 1.00 0.00 C ATOM 710 CD PRO A 52 14.833 -0.786 2.643 1.00 0.00 C ATOM 0 HA PRO A 52 15.457 1.824 0.794 1.00 0.00 H new ATOM 0 HB2 PRO A 52 17.008 -0.393 0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.239 0.460 1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.691 -2.069 1.146 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.772 -1.699 2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 52 14.067 -1.554 2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.138 -0.493 3.648 1.00 0.00 H new ATOM 718 N LEU A 53 13.905 1.347 -1.116 1.00 0.00 N ATOM 719 CA LEU A 53 13.312 1.167 -2.436 1.00 0.00 C ATOM 720 C LEU A 53 12.907 2.509 -3.038 1.00 0.00 C ATOM 721 O LEU A 53 12.656 3.484 -2.330 1.00 0.00 O ATOM 722 CB LEU A 53 12.095 0.245 -2.350 1.00 0.00 C ATOM 723 CG LEU A 53 12.390 -1.234 -2.100 1.00 0.00 C ATOM 724 CD1 LEU A 53 11.096 -2.019 -1.950 1.00 0.00 C ATOM 725 CD2 LEU A 53 13.236 -1.807 -3.227 1.00 0.00 C ATOM 0 H LEU A 53 13.642 2.216 -0.651 1.00 0.00 H new ATOM 0 HA LEU A 53 14.060 0.710 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.447 0.606 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.533 0.331 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 53 12.953 -1.320 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 53 11.326 -3.070 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.527 -1.625 -1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.506 -1.926 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 53 13.436 -2.861 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.700 -1.708 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 53 14.179 -1.264 -3.287 1.00 0.00 H new ATOM 737 N PRO A 54 12.838 2.561 -4.377 1.00 0.00 N ATOM 738 CA PRO A 54 12.461 3.777 -5.103 1.00 0.00 C ATOM 739 C PRO A 54 10.989 4.130 -4.916 1.00 0.00 C ATOM 740 O PRO A 54 10.110 3.269 -4.949 1.00 0.00 O ATOM 741 CB PRO A 54 12.744 3.420 -6.564 1.00 0.00 C ATOM 742 CG PRO A 54 12.640 1.935 -6.618 1.00 0.00 C ATOM 743 CD PRO A 54 13.124 1.437 -5.284 1.00 0.00 C ATOM 0 HA PRO A 54 13.010 4.650 -4.750 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.025 3.892 -7.233 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.734 3.759 -6.870 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.612 1.622 -6.802 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.246 1.531 -7.429 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.600 0.531 -4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 54 14.187 1.198 -5.306 1.00 0.00 H new ATOM 751 N PRO A 55 10.712 5.427 -4.716 1.00 0.00 N ATOM 752 CA PRO A 55 9.346 5.924 -4.521 1.00 0.00 C ATOM 753 C PRO A 55 8.512 5.842 -5.795 1.00 0.00 C ATOM 754 O PRO A 55 8.673 6.652 -6.707 1.00 0.00 O ATOM 755 CB PRO A 55 9.555 7.384 -4.112 1.00 0.00 C ATOM 756 CG PRO A 55 10.872 7.757 -4.699 1.00 0.00 C ATOM 757 CD PRO A 55 11.709 6.509 -4.664 1.00 0.00 C ATOM 0 HA PRO A 55 8.799 5.335 -3.785 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.757 8.020 -4.494 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.559 7.495 -3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.755 8.120 -5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.341 8.558 -4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.396 6.463 -5.509 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.313 6.456 -3.758 1.00 0.00 H new ATOM 765 N SER A 56 7.621 4.857 -5.850 1.00 0.00 N ATOM 766 CA SER A 56 6.763 4.667 -7.015 1.00 0.00 C ATOM 767 C SER A 56 5.308 4.483 -6.594 1.00 0.00 C ATOM 768 O SER A 56 5.006 3.915 -5.544 1.00 0.00 O ATOM 769 CB SER A 56 7.228 3.456 -7.825 1.00 0.00 C ATOM 770 OG SER A 56 6.917 2.245 -7.157 1.00 0.00 O ATOM 0 H SER A 56 7.474 4.179 -5.103 1.00 0.00 H new ATOM 0 HA SER A 56 6.833 5.560 -7.637 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.753 3.466 -8.806 1.00 0.00 H new ATOM 0 HB3 SER A 56 8.303 3.517 -7.992 1.00 0.00 H new ATOM 0 HG SER A 56 6.260 1.741 -7.682 1.00 0.00 H new ATOM 776 N PRO A 57 4.384 4.976 -7.431 1.00 0.00 N ATOM 777 CA PRO A 57 2.945 4.879 -7.169 1.00 0.00 C ATOM 778 C PRO A 57 2.430 3.449 -7.286 1.00 0.00 C ATOM 779 O PRO A 57 1.241 3.189 -7.103 1.00 0.00 O ATOM 780 CB PRO A 57 2.326 5.761 -8.256 1.00 0.00 C ATOM 781 CG PRO A 57 3.325 5.759 -9.361 1.00 0.00 C ATOM 782 CD PRO A 57 4.673 5.666 -8.700 1.00 0.00 C ATOM 0 HA PRO A 57 2.694 5.189 -6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.367 5.364 -8.589 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.143 6.771 -7.890 1.00 0.00 H new ATOM 0 HG2 PRO A 57 3.161 4.917 -10.034 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.246 6.666 -9.960 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.382 5.106 -9.310 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.107 6.652 -8.532 1.00 0.00 H new ATOM 790 N VAL A 58 3.333 2.522 -7.592 1.00 0.00 N ATOM 791 CA VAL A 58 2.970 1.117 -7.732 1.00 0.00 C ATOM 792 C VAL A 58 4.070 0.209 -7.195 1.00 0.00 C ATOM 793 O VAL A 58 5.112 0.035 -7.829 1.00 0.00 O ATOM 794 CB VAL A 58 2.692 0.753 -9.203 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.293 -0.710 -9.325 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.614 1.658 -9.780 1.00 0.00 C ATOM 0 H VAL A 58 4.322 2.719 -7.748 1.00 0.00 H new ATOM 0 HA VAL A 58 2.061 0.966 -7.150 1.00 0.00 H new ATOM 0 HB VAL A 58 3.607 0.904 -9.776 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.101 -0.949 -10.371 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.101 -1.340 -8.952 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.391 -0.891 -8.740 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.430 1.387 -10.820 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.695 1.540 -9.206 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.944 2.696 -9.728 1.00 0.00 H new ATOM 806 N LEU A 59 3.833 -0.369 -6.022 1.00 0.00 N ATOM 807 CA LEU A 59 4.804 -1.261 -5.399 1.00 0.00 C ATOM 808 C LEU A 59 4.379 -2.718 -5.549 1.00 0.00 C ATOM 809 O LEU A 59 3.328 -3.123 -5.052 1.00 0.00 O ATOM 810 CB LEU A 59 4.965 -0.915 -3.917 1.00 0.00 C ATOM 811 CG LEU A 59 5.622 -1.987 -3.046 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.977 -2.379 -3.612 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.762 -1.495 -1.612 1.00 0.00 C ATOM 0 H LEU A 59 2.977 -0.236 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 59 5.761 -1.127 -5.904 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.554 -0.001 -3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.980 -0.695 -3.506 1.00 0.00 H new ATOM 0 HG LEU A 59 4.983 -2.870 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.429 -3.143 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.850 -2.773 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.625 -1.503 -3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.231 -2.270 -1.006 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.379 -0.597 -1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.776 -1.266 -1.208 1.00 0.00 H new ATOM 825 N ILE A 60 5.204 -3.502 -6.235 1.00 0.00 N ATOM 826 CA ILE A 60 4.916 -4.915 -6.447 1.00 0.00 C ATOM 827 C ILE A 60 5.865 -5.797 -5.643 1.00 0.00 C ATOM 828 O ILE A 60 7.084 -5.716 -5.796 1.00 0.00 O ATOM 829 CB ILE A 60 5.019 -5.293 -7.937 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.159 -4.354 -8.785 1.00 0.00 C ATOM 831 CG2 ILE A 60 4.598 -6.740 -8.146 1.00 0.00 C ATOM 832 CD1 ILE A 60 4.888 -3.106 -9.232 1.00 0.00 C ATOM 0 H ILE A 60 6.077 -3.182 -6.654 1.00 0.00 H new ATOM 0 HA ILE A 60 3.894 -5.083 -6.108 1.00 0.00 H new ATOM 0 HB ILE A 60 6.057 -5.188 -8.253 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.805 -4.893 -9.664 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.278 -4.065 -8.212 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.676 -6.993 -9.203 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.249 -7.396 -7.567 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.567 -6.870 -7.817 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.218 -2.487 -9.829 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.218 -2.545 -8.358 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.754 -3.386 -9.832 1.00 0.00 H new ATOM 844 N LEU A 61 5.298 -6.639 -4.787 1.00 0.00 N ATOM 845 CA LEU A 61 6.093 -7.539 -3.959 1.00 0.00 C ATOM 846 C LEU A 61 5.974 -8.979 -4.450 1.00 0.00 C ATOM 847 O LEU A 61 5.223 -9.787 -3.903 1.00 0.00 O ATOM 848 CB LEU A 61 5.648 -7.448 -2.499 1.00 0.00 C ATOM 849 CG LEU A 61 6.728 -7.713 -1.449 1.00 0.00 C ATOM 850 CD1 LEU A 61 7.763 -6.599 -1.455 1.00 0.00 C ATOM 851 CD2 LEU A 61 6.106 -7.858 -0.068 1.00 0.00 C ATOM 0 H LEU A 61 4.291 -6.718 -4.648 1.00 0.00 H new ATOM 0 HA LEU A 61 7.137 -7.234 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.239 -6.453 -2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.836 -8.158 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 61 7.229 -8.648 -1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.523 -6.805 -0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.232 -6.543 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.277 -5.650 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.890 -8.046 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.578 -6.940 0.192 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.404 -8.692 -0.071 1.00 0.00 H new ATOM 863 N PRO A 62 6.734 -9.309 -5.505 1.00 0.00 N ATOM 864 CA PRO A 62 6.733 -10.653 -6.091 1.00 0.00 C ATOM 865 C PRO A 62 7.383 -11.685 -5.175 1.00 0.00 C ATOM 866 O PRO A 62 8.324 -11.374 -4.445 1.00 0.00 O ATOM 867 CB PRO A 62 7.554 -10.482 -7.371 1.00 0.00 C ATOM 868 CG PRO A 62 8.439 -9.314 -7.101 1.00 0.00 C ATOM 869 CD PRO A 62 7.652 -8.397 -6.207 1.00 0.00 C ATOM 0 HA PRO A 62 5.722 -11.022 -6.263 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.136 -11.377 -7.590 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.911 -10.301 -8.232 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.365 -9.629 -6.619 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.717 -8.812 -8.028 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.298 -7.863 -5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 62 7.110 -7.645 -6.780 1.00 0.00 H new ATOM 877 N GLU A 63 6.877 -12.913 -5.221 1.00 0.00 N ATOM 878 CA GLU A 63 7.409 -13.990 -4.395 1.00 0.00 C ATOM 879 C GLU A 63 7.213 -13.686 -2.912 1.00 0.00 C ATOM 880 O GLU A 63 8.169 -13.688 -2.136 1.00 0.00 O ATOM 881 CB GLU A 63 8.895 -14.202 -4.691 1.00 0.00 C ATOM 882 CG GLU A 63 9.157 -15.187 -5.818 1.00 0.00 C ATOM 883 CD GLU A 63 10.608 -15.622 -5.887 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.120 -16.148 -4.877 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.231 -15.436 -6.954 1.00 0.00 O ATOM 0 H GLU A 63 6.099 -13.187 -5.822 1.00 0.00 H new ATOM 0 HA GLU A 63 6.864 -14.902 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.346 -13.243 -4.946 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.390 -14.557 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.525 -16.064 -5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.872 -14.732 -6.767 1.00 0.00 H new ATOM 892 N ILE A 64 5.969 -13.424 -2.528 1.00 0.00 N ATOM 893 CA ILE A 64 5.647 -13.118 -1.139 1.00 0.00 C ATOM 894 C ILE A 64 5.713 -14.370 -0.272 1.00 0.00 C ATOM 895 O ILE A 64 5.454 -15.478 -0.740 1.00 0.00 O ATOM 896 CB ILE A 64 4.246 -12.492 -1.011 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.320 -10.977 -1.210 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.639 -12.825 0.344 1.00 0.00 C ATOM 899 CD1 ILE A 64 3.015 -10.362 -1.663 1.00 0.00 C ATOM 0 H ILE A 64 5.167 -13.417 -3.158 1.00 0.00 H new ATOM 0 HA ILE A 64 6.390 -12.399 -0.793 1.00 0.00 H new ATOM 0 HB ILE A 64 3.605 -12.910 -1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.626 -10.510 -0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.092 -10.753 -1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.649 -12.376 0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.556 -13.907 0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.277 -12.432 1.135 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.142 -9.286 -1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.717 -10.801 -2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.244 -10.555 -0.917 1.00 0.00 H new ATOM 911 N GLY A 65 6.061 -14.186 0.999 1.00 0.00 N ATOM 912 CA GLY A 65 6.153 -15.309 1.913 1.00 0.00 C ATOM 913 C GLY A 65 5.665 -14.964 3.306 1.00 0.00 C ATOM 914 O GLY A 65 4.898 -14.021 3.502 1.00 0.00 O ATOM 0 H GLY A 65 6.281 -13.279 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.567 -16.141 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.188 -15.646 1.967 1.00 0.00 H new ATOM 918 N PRO A 66 6.112 -15.742 4.303 1.00 0.00 N ATOM 919 CA PRO A 66 5.727 -15.534 5.702 1.00 0.00 C ATOM 920 C PRO A 66 6.336 -14.264 6.288 1.00 0.00 C ATOM 921 O PRO A 66 5.716 -13.592 7.112 1.00 0.00 O ATOM 922 CB PRO A 66 6.285 -16.771 6.411 1.00 0.00 C ATOM 923 CG PRO A 66 7.419 -17.219 5.555 1.00 0.00 C ATOM 924 CD PRO A 66 7.028 -16.884 4.142 1.00 0.00 C ATOM 0 HA PRO A 66 4.650 -15.411 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.621 -16.531 7.420 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.528 -17.549 6.504 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.343 -16.713 5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.595 -18.289 5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 66 7.895 -16.621 3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.539 -17.725 3.650 1.00 0.00 H new ATOM 932 N GLN A 67 7.551 -13.942 5.857 1.00 0.00 N ATOM 933 CA GLN A 67 8.242 -12.753 6.340 1.00 0.00 C ATOM 934 C GLN A 67 7.609 -11.487 5.772 1.00 0.00 C ATOM 935 O GLN A 67 7.587 -10.444 6.426 1.00 0.00 O ATOM 936 CB GLN A 67 9.724 -12.810 5.963 1.00 0.00 C ATOM 937 CG GLN A 67 9.973 -12.743 4.466 1.00 0.00 C ATOM 938 CD GLN A 67 11.294 -13.371 4.066 1.00 0.00 C ATOM 939 OE1 GLN A 67 12.302 -13.219 4.757 1.00 0.00 O ATOM 940 NE2 GLN A 67 11.297 -14.082 2.944 1.00 0.00 N ATOM 0 H GLN A 67 8.077 -14.488 5.174 1.00 0.00 H new ATOM 0 HA GLN A 67 8.151 -12.727 7.426 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.246 -11.984 6.447 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.155 -13.732 6.354 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.161 -13.249 3.943 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.958 -11.701 4.145 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.439 -14.182 2.402 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.157 -14.528 2.625 1.00 0.00 H new ATOM 949 N ASP A 68 7.095 -11.586 4.551 1.00 0.00 N ATOM 950 CA ASP A 68 6.461 -10.448 3.894 1.00 0.00 C ATOM 951 C ASP A 68 5.247 -9.972 4.685 1.00 0.00 C ATOM 952 O ASP A 68 4.961 -8.776 4.740 1.00 0.00 O ATOM 953 CB ASP A 68 6.043 -10.822 2.471 1.00 0.00 C ATOM 954 CG ASP A 68 7.228 -11.169 1.592 1.00 0.00 C ATOM 955 OD1 ASP A 68 7.958 -12.125 1.929 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.425 -10.486 0.565 1.00 0.00 O ATOM 0 H ASP A 68 7.105 -12.442 3.996 1.00 0.00 H new ATOM 0 HA ASP A 68 7.186 -9.635 3.850 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.360 -11.671 2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.495 -9.991 2.026 1.00 0.00 H new ATOM 961 N GLN A 69 4.537 -10.915 5.296 1.00 0.00 N ATOM 962 CA GLN A 69 3.353 -10.591 6.082 1.00 0.00 C ATOM 963 C GLN A 69 3.643 -9.456 7.060 1.00 0.00 C ATOM 964 O GLN A 69 4.612 -9.508 7.816 1.00 0.00 O ATOM 965 CB GLN A 69 2.867 -11.825 6.844 1.00 0.00 C ATOM 966 CG GLN A 69 2.159 -12.843 5.965 1.00 0.00 C ATOM 967 CD GLN A 69 1.644 -14.034 6.749 1.00 0.00 C ATOM 968 OE1 GLN A 69 0.459 -14.363 6.693 1.00 0.00 O ATOM 969 NE2 GLN A 69 2.535 -14.687 7.487 1.00 0.00 N ATOM 0 H GLN A 69 4.761 -11.909 5.262 1.00 0.00 H new ATOM 0 HA GLN A 69 2.571 -10.265 5.397 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.720 -12.304 7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.190 -11.509 7.637 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.325 -12.360 5.456 1.00 0.00 H new ATOM 0 HG3 GLN A 69 2.846 -13.191 5.193 1.00 0.00 H new ATOM 0 HE21 GLN A 69 3.507 -14.379 7.504 1.00 0.00 H new ATOM 0 HE22 GLN A 69 2.247 -15.496 8.037 1.00 0.00 H new ATOM 978 N GLY A 70 2.796 -8.432 7.038 1.00 0.00 N ATOM 979 CA GLY A 70 2.979 -7.299 7.927 1.00 0.00 C ATOM 980 C GLY A 70 2.115 -6.115 7.542 1.00 0.00 C ATOM 981 O GLY A 70 1.153 -6.257 6.786 1.00 0.00 O ATOM 0 H GLY A 70 1.987 -8.366 6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.743 -7.600 8.948 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.027 -6.999 7.917 1.00 0.00 H new ATOM 985 N THR A 71 2.456 -4.941 8.064 1.00 0.00 N ATOM 986 CA THR A 71 1.702 -3.727 7.774 1.00 0.00 C ATOM 987 C THR A 71 2.276 -3.000 6.563 1.00 0.00 C ATOM 988 O THR A 71 3.489 -2.825 6.450 1.00 0.00 O ATOM 989 CB THR A 71 1.696 -2.768 8.979 1.00 0.00 C ATOM 990 OG1 THR A 71 2.946 -2.847 9.674 1.00 0.00 O ATOM 991 CG2 THR A 71 0.558 -3.102 9.931 1.00 0.00 C ATOM 0 H THR A 71 3.250 -4.805 8.690 1.00 0.00 H new ATOM 0 HA THR A 71 0.679 -4.034 7.559 1.00 0.00 H new ATOM 0 HB THR A 71 1.551 -1.754 8.607 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.805 -2.654 10.624 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.574 -2.411 10.774 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.393 -3.012 9.407 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.676 -4.122 10.296 1.00 0.00 H new ATOM 999 N TYR A 72 1.397 -2.579 5.661 1.00 0.00 N ATOM 1000 CA TYR A 72 1.817 -1.873 4.456 1.00 0.00 C ATOM 1001 C TYR A 72 0.941 -0.647 4.211 1.00 0.00 C ATOM 1002 O TYR A 72 -0.285 -0.744 4.171 1.00 0.00 O ATOM 1003 CB TYR A 72 1.758 -2.806 3.246 1.00 0.00 C ATOM 1004 CG TYR A 72 2.916 -3.776 3.173 1.00 0.00 C ATOM 1005 CD1 TYR A 72 4.122 -3.407 2.590 1.00 0.00 C ATOM 1006 CD2 TYR A 72 2.803 -5.062 3.687 1.00 0.00 C ATOM 1007 CE1 TYR A 72 5.181 -4.291 2.521 1.00 0.00 C ATOM 1008 CE2 TYR A 72 3.858 -5.952 3.623 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.045 -5.562 3.039 1.00 0.00 C ATOM 1010 OH TYR A 72 6.097 -6.445 2.972 1.00 0.00 O ATOM 0 H TYR A 72 0.389 -2.714 5.741 1.00 0.00 H new ATOM 0 HA TYR A 72 2.845 -1.541 4.599 1.00 0.00 H new ATOM 0 HB2 TYR A 72 0.825 -3.369 3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 72 1.739 -2.206 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 72 4.233 -2.412 2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 72 1.875 -5.371 4.144 1.00 0.00 H new ATOM 0 HE1 TYR A 72 6.111 -3.988 2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 72 3.754 -6.948 4.028 1.00 0.00 H new ATOM 0 HH TYR A 72 5.884 -7.247 3.493 1.00 0.00 H new ATOM 1020 N SER A 73 1.582 0.506 4.045 1.00 0.00 N ATOM 1021 CA SER A 73 0.863 1.752 3.807 1.00 0.00 C ATOM 1022 C SER A 73 1.764 2.776 3.122 1.00 0.00 C ATOM 1023 O SER A 73 2.984 2.753 3.284 1.00 0.00 O ATOM 1024 CB SER A 73 0.334 2.321 5.125 1.00 0.00 C ATOM 1025 OG SER A 73 -0.234 3.605 4.934 1.00 0.00 O ATOM 0 H SER A 73 2.597 0.603 4.071 1.00 0.00 H new ATOM 0 HA SER A 73 0.021 1.537 3.149 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.415 1.647 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.146 2.383 5.850 1.00 0.00 H new ATOM 0 HG SER A 73 -0.999 3.717 5.536 1.00 0.00 H new ATOM 1031 N CYS A 74 1.152 3.674 2.357 1.00 0.00 N ATOM 1032 CA CYS A 74 1.897 4.706 1.646 1.00 0.00 C ATOM 1033 C CYS A 74 1.895 6.015 2.431 1.00 0.00 C ATOM 1034 O CYS A 74 0.956 6.306 3.172 1.00 0.00 O ATOM 1035 CB CYS A 74 1.297 4.931 0.257 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.282 5.839 0.266 1.00 0.00 S ATOM 0 H CYS A 74 0.143 3.708 2.214 1.00 0.00 H new ATOM 0 HA CYS A 74 2.928 4.368 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 74 2.015 5.479 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.145 3.964 -0.222 1.00 0.00 H new ATOM 1041 N VAL A 75 2.954 6.801 2.263 1.00 0.00 N ATOM 1042 CA VAL A 75 3.074 8.079 2.953 1.00 0.00 C ATOM 1043 C VAL A 75 3.154 9.235 1.962 1.00 0.00 C ATOM 1044 O VAL A 75 4.216 9.520 1.410 1.00 0.00 O ATOM 1045 CB VAL A 75 4.317 8.111 3.862 1.00 0.00 C ATOM 1046 CG1 VAL A 75 4.410 9.441 4.595 1.00 0.00 C ATOM 1047 CG2 VAL A 75 4.286 6.952 4.847 1.00 0.00 C ATOM 0 H VAL A 75 3.741 6.575 1.655 1.00 0.00 H new ATOM 0 HA VAL A 75 2.180 8.192 3.566 1.00 0.00 H new ATOM 0 HB VAL A 75 5.204 8.005 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.294 9.444 5.232 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.482 10.252 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.520 9.581 5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 75 5.172 6.990 5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.392 7.025 5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.272 6.010 4.300 1.00 0.00 H new ATOM 1057 N ALA A 76 2.023 9.896 1.740 1.00 0.00 N ATOM 1058 CA ALA A 76 1.965 11.022 0.816 1.00 0.00 C ATOM 1059 C ALA A 76 2.149 12.345 1.552 1.00 0.00 C ATOM 1060 O ALA A 76 1.587 12.554 2.627 1.00 0.00 O ATOM 1061 CB ALA A 76 0.645 11.017 0.060 1.00 0.00 C ATOM 0 H ALA A 76 1.134 9.671 2.187 1.00 0.00 H new ATOM 0 HA ALA A 76 2.781 10.916 0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 76 0.616 11.863 -0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 76 0.552 10.089 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -0.180 11.095 0.768 1.00 0.00 H new ATOM 1177 N GLU A 85 -0.736 9.275 5.725 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.452 7.849 5.626 1.00 0.00 C ATOM 1179 C GLU A 85 -1.738 7.050 5.434 1.00 0.00 C ATOM 1180 O GLU A 85 -2.599 7.020 6.313 1.00 0.00 O ATOM 1181 CB GLU A 85 0.280 7.364 6.879 1.00 0.00 C ATOM 1182 CG GLU A 85 0.876 5.973 6.737 1.00 0.00 C ATOM 1183 CD GLU A 85 1.402 5.427 8.050 1.00 0.00 C ATOM 1184 OE1 GLU A 85 2.173 6.140 8.724 1.00 0.00 O ATOM 1185 OE2 GLU A 85 1.040 4.284 8.403 1.00 0.00 O ATOM 0 HA GLU A 85 0.187 7.691 4.757 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.076 8.068 7.120 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.414 7.368 7.719 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.118 5.296 6.344 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.687 6.002 6.009 1.00 0.00 H new ATOM 1192 N SER A 86 -1.860 6.405 4.278 1.00 0.00 N ATOM 1193 CA SER A 86 -3.042 5.610 3.968 1.00 0.00 C ATOM 1194 C SER A 86 -3.301 4.574 5.058 1.00 0.00 C ATOM 1195 O SER A 86 -2.422 4.273 5.865 1.00 0.00 O ATOM 1196 CB SER A 86 -2.874 4.914 2.616 1.00 0.00 C ATOM 1197 OG SER A 86 -3.143 5.804 1.547 1.00 0.00 O ATOM 0 H SER A 86 -1.155 6.418 3.541 1.00 0.00 H new ATOM 0 HA SER A 86 -3.899 6.282 3.919 1.00 0.00 H new ATOM 0 HB2 SER A 86 -1.858 4.529 2.526 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.546 4.058 2.558 1.00 0.00 H new ATOM 0 HG SER A 86 -2.314 5.988 1.058 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.514 4.031 5.073 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.891 3.030 6.064 1.00 0.00 C ATOM 1205 C ARG A 87 -3.856 1.910 6.126 1.00 0.00 C ATOM 1206 O ARG A 87 -3.089 1.708 5.185 1.00 0.00 O ATOM 1207 CB ARG A 87 -6.267 2.449 5.735 1.00 0.00 C ATOM 1208 CG ARG A 87 -6.251 1.462 4.580 1.00 0.00 C ATOM 1209 CD ARG A 87 -6.545 2.149 3.255 1.00 0.00 C ATOM 1210 NE ARG A 87 -7.973 2.164 2.951 1.00 0.00 N ATOM 1211 CZ ARG A 87 -8.538 3.031 2.118 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -7.800 3.949 1.511 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -9.845 2.980 1.892 1.00 0.00 N ATOM 0 H ARG A 87 -5.252 4.267 4.410 1.00 0.00 H new ATOM 0 HA ARG A 87 -4.933 3.517 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.663 1.952 6.621 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -6.949 3.265 5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -5.277 0.975 4.530 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.990 0.681 4.758 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -6.170 3.172 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -6.009 1.638 2.455 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.569 1.471 3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.795 3.991 1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -8.236 4.613 0.872 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -10.416 2.275 2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -10.278 3.646 1.252 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.841 1.186 7.240 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.901 0.087 7.424 1.00 0.00 C ATOM 1229 C ALA A 88 -3.515 -1.239 6.987 1.00 0.00 C ATOM 1230 O ALA A 88 -4.539 -1.666 7.520 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.456 0.011 8.876 1.00 0.00 C ATOM 0 H ALA A 88 -4.469 1.341 8.029 1.00 0.00 H new ATOM 0 HA ALA A 88 -2.029 0.278 6.798 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.754 -0.814 8.999 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.970 0.945 9.157 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -3.324 -0.153 9.514 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.884 -1.885 6.011 1.00 0.00 N ATOM 1238 CA VAL A 89 -3.369 -3.163 5.503 1.00 0.00 C ATOM 1239 C VAL A 89 -2.412 -4.295 5.860 1.00 0.00 C ATOM 1240 O VAL A 89 -1.263 -4.314 5.417 1.00 0.00 O ATOM 1241 CB VAL A 89 -3.553 -3.124 3.974 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -2.214 -2.932 3.279 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -4.238 -4.393 3.488 1.00 0.00 C ATOM 0 H VAL A 89 -2.037 -1.544 5.557 1.00 0.00 H new ATOM 0 HA VAL A 89 -4.335 -3.346 5.974 1.00 0.00 H new ATOM 0 HB VAL A 89 -4.190 -2.275 3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.365 -2.907 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -1.766 -1.993 3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -1.550 -3.758 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -4.360 -4.349 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -3.629 -5.258 3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -5.216 -4.482 3.960 1.00 0.00 H new ATOM 1253 N SER A 90 -2.894 -5.238 6.663 1.00 0.00 N ATOM 1254 CA SER A 90 -2.080 -6.373 7.083 1.00 0.00 C ATOM 1255 C SER A 90 -2.106 -7.478 6.031 1.00 0.00 C ATOM 1256 O SER A 90 -3.128 -8.133 5.828 1.00 0.00 O ATOM 1257 CB SER A 90 -2.579 -6.917 8.422 1.00 0.00 C ATOM 1258 OG SER A 90 -3.891 -7.442 8.304 1.00 0.00 O ATOM 0 H SER A 90 -3.843 -5.239 7.036 1.00 0.00 H new ATOM 0 HA SER A 90 -1.052 -6.029 7.199 1.00 0.00 H new ATOM 0 HB2 SER A 90 -1.903 -7.695 8.776 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.568 -6.122 9.168 1.00 0.00 H new ATOM 0 HG SER A 90 -3.993 -7.874 7.430 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.973 -7.679 5.366 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.864 -8.705 4.336 1.00 0.00 C ATOM 1266 C ILE A 91 -0.661 -10.084 4.953 1.00 0.00 C ATOM 1267 O ILE A 91 0.372 -10.356 5.565 1.00 0.00 O ATOM 1268 CB ILE A 91 0.299 -8.411 3.369 1.00 0.00 C ATOM 1269 CG1 ILE A 91 0.104 -7.047 2.703 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.406 -9.508 2.321 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.143 -6.963 1.851 1.00 0.00 C ATOM 0 H ILE A 91 -0.118 -7.145 5.522 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.801 -8.693 3.779 1.00 0.00 H new ATOM 0 HB ILE A 91 1.229 -8.387 3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 91 0.060 -6.278 3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 91 0.973 -6.827 2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.232 -9.286 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.586 -10.464 2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.523 -9.561 1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.216 -5.969 1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -1.092 -7.708 1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -2.020 -7.151 2.470 1.00 0.00 H new ATOM 1283 N SER A 92 -1.653 -10.953 4.788 1.00 0.00 N ATOM 1284 CA SER A 92 -1.585 -12.304 5.330 1.00 0.00 C ATOM 1285 C SER A 92 -1.533 -13.338 4.209 1.00 0.00 C ATOM 1286 O SER A 92 -1.866 -13.041 3.061 1.00 0.00 O ATOM 1287 CB SER A 92 -2.789 -12.576 6.234 1.00 0.00 C ATOM 1288 OG SER A 92 -2.782 -11.720 7.364 1.00 0.00 O ATOM 0 H SER A 92 -2.514 -10.745 4.283 1.00 0.00 H new ATOM 0 HA SER A 92 -0.672 -12.386 5.919 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.711 -12.432 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.775 -13.616 6.561 1.00 0.00 H new ATOM 0 HG SER A 92 -3.562 -11.912 7.925 1.00 0.00 H new ATOM 1294 N ILE A 93 -1.114 -14.551 4.551 1.00 0.00 N ATOM 1295 CA ILE A 93 -1.019 -15.629 3.574 1.00 0.00 C ATOM 1296 C ILE A 93 -2.301 -16.454 3.539 1.00 0.00 C ATOM 1297 O ILE A 93 -2.908 -16.721 4.577 1.00 0.00 O ATOM 1298 CB ILE A 93 0.169 -16.561 3.877 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.484 -15.781 3.822 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.194 -17.724 2.896 1.00 0.00 C ATOM 1301 CD1 ILE A 93 2.682 -16.583 4.282 1.00 0.00 C ATOM 0 H ILE A 93 -0.835 -14.812 5.497 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.864 -15.161 2.602 1.00 0.00 H new ATOM 0 HB ILE A 93 0.049 -16.963 4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.654 -15.443 2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.394 -14.889 4.442 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.039 -18.374 3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.733 -18.291 2.981 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.293 -17.341 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.579 -15.967 4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.534 -16.899 5.315 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.797 -17.461 3.647 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.708 -16.855 2.340 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.917 -17.652 2.171 1.00 0.00 C ATOM 1315 C ILE A 94 -3.582 -19.132 2.014 1.00 0.00 C ATOM 1316 O ILE A 94 -2.588 -19.489 1.383 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.730 -17.189 0.948 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -5.146 -15.725 1.109 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.952 -18.075 0.757 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.829 -15.153 -0.113 1.00 0.00 C ATOM 0 H ILE A 94 -2.219 -16.641 1.471 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.517 -17.511 3.070 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.103 -17.273 0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.817 -15.638 1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.263 -15.127 1.335 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.516 -17.735 -0.111 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.633 -19.106 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.583 -18.020 1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -6.096 -14.113 0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.153 -15.207 -0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.731 -15.726 -0.327 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.421 -19.987 2.591 1.00 0.00 N ATOM 1333 CA GLU A 95 -4.214 -21.428 2.514 1.00 0.00 C ATOM 1334 C GLU A 95 -4.639 -21.967 1.150 1.00 0.00 C ATOM 1335 O GLU A 95 -5.667 -21.579 0.595 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.996 -22.138 3.621 1.00 0.00 C ATOM 1337 CG GLU A 95 -6.489 -21.861 3.585 1.00 0.00 C ATOM 1338 CD GLU A 95 -7.249 -22.620 4.656 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -7.204 -23.868 4.643 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -7.888 -21.966 5.506 1.00 0.00 O ATOM 0 H GLU A 95 -5.249 -19.707 3.116 1.00 0.00 H new ATOM 0 HA GLU A 95 -3.150 -21.624 2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -4.832 -23.212 3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -4.601 -21.829 4.589 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -6.660 -20.792 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -6.882 -22.132 2.605 1.00 0.00 H new