USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 Set 1.1: A 14 LYS NZ :NH3+ -135:sc= -0.64 (180deg=-4.58!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0888 K(o=-0.73,f=-1.8) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.109 (180deg=-0.996) USER MOD Single : A 19 GLN : amide:sc= -0.246 K(o=-0.25,f=-2.2!) USER MOD Single : A 20 TYR OH : rot -50:sc= -1.35 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.637 K(o=-0.64,f=-0.0037) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 37 SER OG : rot 84:sc= -0.111 USER MOD Single : A 40 GLN : amide:sc= -0.0452 X(o=-0.045,f=0) USER MOD Single : A 58 GLN : amide:sc=-0.00675 K(o=-0.0068,f=-0.81) USER MOD Single : A 61 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0641) USER MOD Single : A 64 SER OG : rot -83:sc= 0.801 USER MOD Single : A 67 SER OG : rot 180:sc= -0.363 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.529 -6.571 0.172 1.00 0.00 N ATOM 164 CA ARG A 11 -5.406 -5.664 -0.559 1.00 0.00 C ATOM 165 C ARG A 11 -5.495 -4.310 0.140 1.00 0.00 C ATOM 166 O ARG A 11 -5.670 -3.277 -0.507 1.00 0.00 O ATOM 167 CB ARG A 11 -6.801 -6.272 -0.699 1.00 0.00 C ATOM 168 CG ARG A 11 -7.655 -5.599 -1.762 1.00 0.00 C ATOM 169 CD ARG A 11 -8.466 -6.613 -2.552 1.00 0.00 C ATOM 170 NE ARG A 11 -9.523 -5.978 -3.335 1.00 0.00 N ATOM 171 CZ ARG A 11 -9.312 -5.335 -4.482 1.00 0.00 C ATOM 172 NH1 ARG A 11 -8.087 -5.243 -4.983 1.00 0.00 N ATOM 173 NH2 ARG A 11 -10.329 -4.783 -5.129 1.00 0.00 N ATOM 0 HA ARG A 11 -4.983 -5.512 -1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.704 -7.331 -0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.314 -6.209 0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.327 -4.883 -1.290 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.015 -5.036 -2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.804 -7.167 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.907 -7.337 -1.867 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.479 -6.030 -2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.301 -5.666 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.931 -4.749 -5.862 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.273 -4.851 -4.748 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.168 -4.290 -6.007 1.00 0.00 H new ATOM 187 N LYS A 12 -5.372 -4.324 1.464 1.00 0.00 N ATOM 188 CA LYS A 12 -5.438 -3.097 2.253 1.00 0.00 C ATOM 189 C LYS A 12 -4.417 -2.077 1.762 1.00 0.00 C ATOM 190 O LYS A 12 -4.694 -0.879 1.715 1.00 0.00 O ATOM 191 CB LYS A 12 -5.195 -3.403 3.731 1.00 0.00 C ATOM 192 CG LYS A 12 -3.781 -3.877 4.033 1.00 0.00 C ATOM 193 CD LYS A 12 -3.738 -4.741 5.283 1.00 0.00 C ATOM 194 CE LYS A 12 -4.102 -6.185 4.973 1.00 0.00 C ATOM 195 NZ LYS A 12 -5.537 -6.468 5.249 1.00 0.00 N ATOM 0 H LYS A 12 -5.226 -5.171 2.013 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.435 -2.673 2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.401 -2.507 4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.902 -4.167 4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.397 -4.443 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.127 -3.015 4.163 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.740 -4.702 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.428 -4.342 6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.885 -6.397 3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.479 -6.852 5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.648 -7.465 5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.869 -5.857 6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.099 -6.280 4.394 1.00 0.00 H new ATOM 209 N LEU A 13 -3.236 -2.564 1.401 1.00 0.00 N ATOM 210 CA LEU A 13 -2.168 -1.696 0.915 1.00 0.00 C ATOM 211 C LEU A 13 -2.631 -0.890 -0.293 1.00 0.00 C ATOM 212 O LEU A 13 -2.336 0.300 -0.408 1.00 0.00 O ATOM 213 CB LEU A 13 -0.937 -2.527 0.549 1.00 0.00 C ATOM 214 CG LEU A 13 0.406 -1.832 0.784 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.442 -0.485 0.078 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.662 -1.662 2.274 1.00 0.00 C ATOM 0 H LEU A 13 -2.993 -3.554 1.435 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.905 -1.001 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.957 -3.451 1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.005 -2.806 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 13 1.196 -2.457 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.405 -0.006 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.303 -0.632 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.356 0.149 0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.621 -1.166 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.132 -1.057 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.680 -2.640 2.754 1.00 0.00 H new ATOM 228 N LYS A 14 -3.360 -1.543 -1.193 1.00 0.00 N ATOM 229 CA LYS A 14 -3.866 -0.883 -2.390 1.00 0.00 C ATOM 230 C LYS A 14 -5.044 0.026 -2.052 1.00 0.00 C ATOM 231 O LYS A 14 -5.053 1.202 -2.409 1.00 0.00 O ATOM 232 CB LYS A 14 -4.290 -1.919 -3.433 1.00 0.00 C ATOM 233 CG LYS A 14 -4.558 -1.323 -4.805 1.00 0.00 C ATOM 234 CD LYS A 14 -5.620 -2.111 -5.556 1.00 0.00 C ATOM 235 CE LYS A 14 -7.021 -1.694 -5.141 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.523 -2.496 -3.993 1.00 0.00 N ATOM 0 H LYS A 14 -3.613 -2.528 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.063 -0.272 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.510 -2.675 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.189 -2.427 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.880 -0.287 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.635 -1.311 -5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.497 -1.959 -6.628 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.485 -3.176 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.020 -0.638 -4.873 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.699 -1.808 -5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.503 -2.790 -4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.926 -3.339 -3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.491 -1.921 -3.127 1.00 0.00 H new ATOM 250 N GLN A 15 -6.033 -0.531 -1.360 1.00 0.00 N ATOM 251 CA GLN A 15 -7.220 0.224 -0.973 1.00 0.00 C ATOM 252 C GLN A 15 -6.846 1.430 -0.115 1.00 0.00 C ATOM 253 O GLN A 15 -7.318 2.543 -0.350 1.00 0.00 O ATOM 254 CB GLN A 15 -8.194 -0.675 -0.209 1.00 0.00 C ATOM 255 CG GLN A 15 -9.537 -0.020 0.068 1.00 0.00 C ATOM 256 CD GLN A 15 -10.653 -0.598 -0.781 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.421 -1.075 -1.891 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.874 -0.556 -0.260 1.00 0.00 N ATOM 0 H GLN A 15 -6.036 -1.504 -1.055 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.702 0.584 -1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.356 -1.589 -0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.739 -0.967 0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.786 -0.142 1.122 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.460 1.051 -0.119 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.020 -0.151 0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.665 -0.929 -0.785 1.00 0.00 H new ATOM 267 N ARG A 16 -5.997 1.202 0.881 1.00 0.00 N ATOM 268 CA ARG A 16 -5.565 2.273 1.771 1.00 0.00 C ATOM 269 C ARG A 16 -4.757 3.317 1.008 1.00 0.00 C ATOM 270 O ARG A 16 -4.913 4.519 1.227 1.00 0.00 O ATOM 271 CB ARG A 16 -4.736 1.705 2.925 1.00 0.00 C ATOM 272 CG ARG A 16 -4.740 2.587 4.164 1.00 0.00 C ATOM 273 CD ARG A 16 -5.750 2.102 5.194 1.00 0.00 C ATOM 274 NE ARG A 16 -6.524 3.205 5.761 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.652 3.675 5.231 1.00 0.00 C ATOM 276 NH1 ARG A 16 -8.146 3.144 4.118 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.291 4.681 5.815 1.00 0.00 N ATOM 0 H ARG A 16 -5.596 0.288 1.092 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.453 2.755 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.121 0.720 3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.708 1.567 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.744 2.597 4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.973 3.613 3.880 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.427 1.385 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.229 1.576 5.994 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.179 3.642 6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.661 2.371 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.010 3.510 3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.918 5.094 6.670 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.155 5.041 5.409 1.00 0.00 H new ATOM 291 N VAL A 17 -3.894 2.854 0.110 1.00 0.00 N ATOM 292 CA VAL A 17 -3.067 3.753 -0.683 1.00 0.00 C ATOM 293 C VAL A 17 -3.926 4.597 -1.620 1.00 0.00 C ATOM 294 O VAL A 17 -3.817 5.823 -1.637 1.00 0.00 O ATOM 295 CB VAL A 17 -2.008 2.971 -1.498 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.529 3.773 -2.703 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.832 2.593 -0.613 1.00 0.00 C ATOM 0 H VAL A 17 -3.750 1.863 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.547 4.415 0.010 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.478 2.060 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.786 3.195 -3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.375 3.991 -3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.083 4.708 -2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.096 2.044 -1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.374 3.497 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.181 1.967 0.208 1.00 0.00 H new ATOM 307 N ILE A 18 -4.781 3.941 -2.402 1.00 0.00 N ATOM 308 CA ILE A 18 -5.649 4.650 -3.336 1.00 0.00 C ATOM 309 C ILE A 18 -6.476 5.709 -2.616 1.00 0.00 C ATOM 310 O ILE A 18 -6.742 6.780 -3.162 1.00 0.00 O ATOM 311 CB ILE A 18 -6.594 3.687 -4.085 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.524 2.970 -3.103 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.793 2.678 -4.896 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.610 2.163 -3.782 1.00 0.00 C ATOM 0 H ILE A 18 -4.890 2.927 -2.407 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.998 5.133 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.207 4.272 -4.771 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.932 2.308 -2.471 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.986 3.708 -2.447 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.475 2.007 -5.418 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.175 3.204 -5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.155 2.099 -4.228 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.232 1.682 -3.027 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.226 2.823 -4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.155 1.402 -4.416 1.00 0.00 H new ATOM 326 N GLN A 19 -6.873 5.406 -1.385 1.00 0.00 N ATOM 327 CA GLN A 19 -7.664 6.334 -0.586 1.00 0.00 C ATOM 328 C GLN A 19 -6.808 7.507 -0.116 1.00 0.00 C ATOM 329 O GLN A 19 -7.299 8.626 0.034 1.00 0.00 O ATOM 330 CB GLN A 19 -8.271 5.615 0.620 1.00 0.00 C ATOM 331 CG GLN A 19 -9.622 4.981 0.333 1.00 0.00 C ATOM 332 CD GLN A 19 -10.639 5.252 1.424 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.294 5.737 2.501 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.900 4.939 1.150 1.00 0.00 N ATOM 0 H GLN A 19 -6.660 4.524 -0.919 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.470 6.719 -1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.580 4.842 0.957 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.379 6.325 1.440 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.003 5.360 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.496 3.904 0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.141 4.539 0.243 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.628 5.099 1.846 1.00 0.00 H new ATOM 343 N TYR A 20 -5.527 7.240 0.120 1.00 0.00 N ATOM 344 CA TYR A 20 -4.602 8.272 0.578 1.00 0.00 C ATOM 345 C TYR A 20 -4.235 9.225 -0.557 1.00 0.00 C ATOM 346 O TYR A 20 -4.126 10.434 -0.351 1.00 0.00 O ATOM 347 CB TYR A 20 -3.337 7.632 1.155 1.00 0.00 C ATOM 348 CG TYR A 20 -3.391 7.422 2.651 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.888 8.408 3.493 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.947 6.235 3.221 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.939 8.219 4.861 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.995 6.038 4.589 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.492 7.033 5.404 1.00 0.00 C ATOM 354 OH TYR A 20 -3.543 6.841 6.765 1.00 0.00 O ATOM 0 H TYR A 20 -5.106 6.319 0.002 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.099 8.847 1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.172 6.671 0.668 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.480 8.262 0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.241 9.338 3.072 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.558 5.453 2.585 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.327 8.997 5.502 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.645 5.110 5.017 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.139 7.610 7.219 1.00 0.00 H new ATOM 364 N LEU A 21 -4.043 8.677 -1.752 1.00 0.00 N ATOM 365 CA LEU A 21 -3.687 9.488 -2.913 1.00 0.00 C ATOM 366 C LEU A 21 -4.886 10.298 -3.396 1.00 0.00 C ATOM 367 O LEU A 21 -4.775 11.496 -3.655 1.00 0.00 O ATOM 368 CB LEU A 21 -3.164 8.608 -4.053 1.00 0.00 C ATOM 369 CG LEU A 21 -2.282 7.429 -3.625 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.650 6.176 -4.407 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.810 7.761 -3.819 1.00 0.00 C ATOM 0 H LEU A 21 -4.127 7.679 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.897 10.175 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.017 8.218 -4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.595 9.234 -4.740 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.455 7.240 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.014 5.349 -4.090 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.694 5.923 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.506 6.357 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.201 6.911 -3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.622 7.978 -4.870 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.551 8.632 -3.216 1.00 0.00 H new ATOM 383 N SER A 22 -6.031 9.634 -3.515 1.00 0.00 N ATOM 384 CA SER A 22 -7.254 10.288 -3.968 1.00 0.00 C ATOM 385 C SER A 22 -7.626 11.445 -3.047 1.00 0.00 C ATOM 386 O SER A 22 -7.909 12.552 -3.507 1.00 0.00 O ATOM 387 CB SER A 22 -8.403 9.281 -4.031 1.00 0.00 C ATOM 388 OG SER A 22 -9.481 9.784 -4.801 1.00 0.00 O ATOM 0 H SER A 22 -6.138 8.642 -3.304 1.00 0.00 H new ATOM 0 HA SER A 22 -7.074 10.686 -4.967 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.048 8.346 -4.464 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.748 9.054 -3.022 1.00 0.00 H new ATOM 0 HG SER A 22 -10.202 9.121 -4.827 1.00 0.00 H new ATOM 394 N SER A 23 -7.626 11.183 -1.745 1.00 0.00 N ATOM 395 CA SER A 23 -7.964 12.205 -0.759 1.00 0.00 C ATOM 396 C SER A 23 -7.005 13.387 -0.851 1.00 0.00 C ATOM 397 O SER A 23 -7.382 14.527 -0.578 1.00 0.00 O ATOM 398 CB SER A 23 -7.931 11.614 0.652 1.00 0.00 C ATOM 399 OG SER A 23 -9.197 11.094 1.018 1.00 0.00 O ATOM 0 H SER A 23 -7.396 10.272 -1.347 1.00 0.00 H new ATOM 0 HA SER A 23 -8.972 12.561 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.182 10.824 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.630 12.382 1.364 1.00 0.00 H new ATOM 0 HG SER A 23 -9.148 10.721 1.923 1.00 0.00 H new ATOM 405 N ASN A 24 -5.765 13.108 -1.238 1.00 0.00 N ATOM 406 CA ASN A 24 -4.751 14.148 -1.366 1.00 0.00 C ATOM 407 C ASN A 24 -3.440 13.568 -1.884 1.00 0.00 C ATOM 408 O ASN A 24 -3.185 12.371 -1.756 1.00 0.00 O ATOM 409 CB ASN A 24 -4.520 14.835 -0.018 1.00 0.00 C ATOM 410 CG ASN A 24 -4.048 13.868 1.049 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.848 13.712 1.274 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.993 13.211 1.713 1.00 0.00 N ATOM 0 H ASN A 24 -5.438 12.170 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.111 14.885 -2.084 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.781 15.627 -0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.446 15.309 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.735 12.546 2.442 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.976 13.372 1.493 1.00 0.00 H new ATOM 419 N ARG A 25 -2.610 14.425 -2.470 1.00 0.00 N ATOM 420 CA ARG A 25 -1.324 13.998 -3.008 1.00 0.00 C ATOM 421 C ARG A 25 -0.454 13.387 -1.915 1.00 0.00 C ATOM 422 O ARG A 25 0.248 12.401 -2.145 1.00 0.00 O ATOM 423 CB ARG A 25 -0.599 15.181 -3.652 1.00 0.00 C ATOM 424 CG ARG A 25 -1.105 15.519 -5.047 1.00 0.00 C ATOM 425 CD ARG A 25 -1.845 16.849 -5.072 1.00 0.00 C ATOM 426 NE ARG A 25 -1.341 17.734 -6.120 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.545 19.049 -6.141 1.00 0.00 C ATOM 428 NH1 ARG A 25 -2.244 19.636 -5.177 1.00 0.00 N ATOM 429 NH2 ARG A 25 -1.049 19.780 -7.130 1.00 0.00 N ATOM 0 H ARG A 25 -2.805 15.420 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.510 13.238 -3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.710 16.056 -3.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.467 14.958 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.264 15.558 -5.739 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.768 14.727 -5.395 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.909 16.670 -5.229 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.744 17.339 -4.104 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.801 17.320 -6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.628 19.079 -4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.397 20.644 -5.199 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.512 19.334 -7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.205 20.788 -7.147 1.00 0.00 H new ATOM 520 N ASP A 31 6.817 7.922 -4.210 1.00 0.00 N ATOM 521 CA ASP A 31 7.431 6.786 -4.887 1.00 0.00 C ATOM 522 C ASP A 31 7.236 5.510 -4.075 1.00 0.00 C ATOM 523 O ASP A 31 6.817 5.559 -2.920 1.00 0.00 O ATOM 524 CB ASP A 31 8.922 7.044 -5.119 1.00 0.00 C ATOM 525 CG ASP A 31 9.293 7.005 -6.588 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.447 7.388 -7.424 1.00 0.00 O ATOM 527 OD2 ASP A 31 10.429 6.592 -6.903 1.00 0.00 O ATOM 0 HA ASP A 31 6.945 6.659 -5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.188 8.017 -4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.505 6.298 -4.580 1.00 0.00 H new ATOM 532 N THR A 32 7.538 4.368 -4.684 1.00 0.00 N ATOM 533 CA THR A 32 7.390 3.080 -4.012 1.00 0.00 C ATOM 534 C THR A 32 8.155 3.051 -2.691 1.00 0.00 C ATOM 535 O THR A 32 7.600 2.708 -1.648 1.00 0.00 O ATOM 536 CB THR A 32 7.876 1.950 -4.920 1.00 0.00 C ATOM 537 OG1 THR A 32 9.275 2.038 -5.125 1.00 0.00 O ATOM 538 CG2 THR A 32 7.213 1.946 -6.280 1.00 0.00 C ATOM 0 H THR A 32 7.886 4.307 -5.641 1.00 0.00 H new ATOM 0 HA THR A 32 6.331 2.937 -3.795 1.00 0.00 H new ATOM 0 HB THR A 32 7.609 1.029 -4.401 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.567 1.306 -5.707 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.604 1.119 -6.873 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.136 1.829 -6.159 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.421 2.887 -6.789 1.00 0.00 H new ATOM 546 N GLY A 33 9.435 3.407 -2.746 1.00 0.00 N ATOM 547 CA GLY A 33 10.258 3.408 -1.550 1.00 0.00 C ATOM 548 C GLY A 33 9.817 4.438 -0.528 1.00 0.00 C ATOM 549 O GLY A 33 9.923 4.209 0.678 1.00 0.00 O ATOM 0 H GLY A 33 9.917 3.695 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.230 2.418 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.294 3.601 -1.829 1.00 0.00 H new ATOM 553 N ILE A 34 9.327 5.576 -1.005 1.00 0.00 N ATOM 554 CA ILE A 34 8.875 6.644 -0.119 1.00 0.00 C ATOM 555 C ILE A 34 7.503 6.327 0.472 1.00 0.00 C ATOM 556 O ILE A 34 7.272 6.521 1.667 1.00 0.00 O ATOM 557 CB ILE A 34 8.822 8.001 -0.856 1.00 0.00 C ATOM 558 CG1 ILE A 34 10.234 8.451 -1.242 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.147 9.061 0.006 1.00 0.00 C ATOM 560 CD1 ILE A 34 10.901 7.553 -2.261 1.00 0.00 C ATOM 0 H ILE A 34 9.232 5.784 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 34 9.600 6.715 0.692 1.00 0.00 H new ATOM 0 HB ILE A 34 8.232 7.873 -1.764 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.187 9.465 -1.640 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.852 8.489 -0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.122 10.007 -0.534 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.129 8.748 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.707 9.187 0.933 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.897 7.934 -2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.981 6.543 -1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.306 7.534 -3.174 1.00 0.00 H new ATOM 572 N LEU A 35 6.595 5.839 -0.367 1.00 0.00 N ATOM 573 CA LEU A 35 5.248 5.497 0.079 1.00 0.00 C ATOM 574 C LEU A 35 5.294 4.471 1.208 1.00 0.00 C ATOM 575 O LEU A 35 4.578 4.594 2.201 1.00 0.00 O ATOM 576 CB LEU A 35 4.420 4.952 -1.087 1.00 0.00 C ATOM 577 CG LEU A 35 2.935 5.322 -1.061 1.00 0.00 C ATOM 578 CD1 LEU A 35 2.189 4.601 -2.172 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.326 4.994 0.295 1.00 0.00 C ATOM 0 H LEU A 35 6.767 5.671 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 35 4.777 6.405 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.852 5.315 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.507 3.866 -1.097 1.00 0.00 H new ATOM 0 HG LEU A 35 2.844 6.396 -1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.134 4.875 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.609 4.886 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.288 3.524 -2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.270 5.264 0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.428 3.927 0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.844 5.556 1.072 1.00 0.00 H new ATOM 591 N ALA A 36 6.142 3.460 1.047 1.00 0.00 N ATOM 592 CA ALA A 36 6.283 2.414 2.053 1.00 0.00 C ATOM 593 C ALA A 36 6.689 3.002 3.400 1.00 0.00 C ATOM 594 O ALA A 36 6.238 2.545 4.450 1.00 0.00 O ATOM 595 CB ALA A 36 7.301 1.378 1.599 1.00 0.00 C ATOM 0 H ALA A 36 6.741 3.343 0.230 1.00 0.00 H new ATOM 0 HA ALA A 36 5.315 1.927 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.396 0.603 2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.970 0.929 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.267 1.859 1.449 1.00 0.00 H new ATOM 601 N SER A 37 7.543 4.020 3.361 1.00 0.00 N ATOM 602 CA SER A 37 8.009 4.673 4.577 1.00 0.00 C ATOM 603 C SER A 37 6.896 5.501 5.209 1.00 0.00 C ATOM 604 O SER A 37 6.673 5.441 6.419 1.00 0.00 O ATOM 605 CB SER A 37 9.214 5.566 4.272 1.00 0.00 C ATOM 606 OG SER A 37 9.912 5.108 3.127 1.00 0.00 O ATOM 0 H SER A 37 7.926 4.410 2.500 1.00 0.00 H new ATOM 0 HA SER A 37 8.309 3.899 5.284 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.880 6.591 4.112 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.886 5.580 5.130 1.00 0.00 H new ATOM 0 HG SER A 37 9.479 5.455 2.319 1.00 0.00 H new ATOM 612 N ASP A 38 6.197 6.273 4.382 1.00 0.00 N ATOM 613 CA ASP A 38 5.106 7.112 4.860 1.00 0.00 C ATOM 614 C ASP A 38 3.949 6.260 5.370 1.00 0.00 C ATOM 615 O ASP A 38 3.426 6.493 6.460 1.00 0.00 O ATOM 616 CB ASP A 38 4.618 8.037 3.744 1.00 0.00 C ATOM 617 CG ASP A 38 3.972 9.299 4.281 1.00 0.00 C ATOM 618 OD1 ASP A 38 4.508 9.873 5.252 1.00 0.00 O ATOM 619 OD2 ASP A 38 2.930 9.713 3.730 1.00 0.00 O ATOM 0 H ASP A 38 6.368 6.334 3.378 1.00 0.00 H new ATOM 0 HA ASP A 38 5.482 7.717 5.685 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.459 8.306 3.105 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.902 7.503 3.120 1.00 0.00 H new ATOM 624 N LEU A 39 3.555 5.269 4.577 1.00 0.00 N ATOM 625 CA LEU A 39 2.461 4.380 4.949 1.00 0.00 C ATOM 626 C LEU A 39 2.758 3.676 6.268 1.00 0.00 C ATOM 627 O LEU A 39 1.877 3.521 7.113 1.00 0.00 O ATOM 628 CB LEU A 39 2.219 3.346 3.847 1.00 0.00 C ATOM 629 CG LEU A 39 0.750 2.995 3.597 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.047 4.245 3.263 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.631 1.971 2.479 1.00 0.00 C ATOM 0 H LEU A 39 3.978 5.061 3.672 1.00 0.00 H new ATOM 0 HA LEU A 39 1.562 4.983 5.075 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.650 3.720 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.756 2.433 4.103 1.00 0.00 H new ATOM 0 HG LEU A 39 0.339 2.559 4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.089 3.976 3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.012 4.947 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.363 4.709 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.420 1.733 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.058 2.380 1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.169 1.065 2.757 1.00 0.00 H new ATOM 643 N GLN A 40 4.007 3.252 6.439 1.00 0.00 N ATOM 644 CA GLN A 40 4.422 2.565 7.657 1.00 0.00 C ATOM 645 C GLN A 40 4.546 3.542 8.822 1.00 0.00 C ATOM 646 O GLN A 40 4.213 3.211 9.960 1.00 0.00 O ATOM 647 CB GLN A 40 5.754 1.848 7.433 1.00 0.00 C ATOM 648 CG GLN A 40 6.194 1.000 8.615 1.00 0.00 C ATOM 649 CD GLN A 40 7.593 0.441 8.445 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.799 -0.771 8.482 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.564 1.327 8.256 1.00 0.00 N ATOM 0 H GLN A 40 4.749 3.372 5.749 1.00 0.00 H new ATOM 0 HA GLN A 40 3.657 1.829 7.906 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.671 1.213 6.551 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.525 2.589 7.221 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.155 1.602 9.523 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.492 0.177 8.748 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.348 2.324 8.232 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.526 1.011 8.134 1.00 0.00 H new ATOM 660 N ARG A 41 5.031 4.746 8.531 1.00 0.00 N ATOM 661 CA ARG A 41 5.202 5.770 9.558 1.00 0.00 C ATOM 662 C ARG A 41 3.877 6.083 10.246 1.00 0.00 C ATOM 663 O ARG A 41 3.797 6.126 11.473 1.00 0.00 O ATOM 664 CB ARG A 41 5.784 7.043 8.944 1.00 0.00 C ATOM 665 CG ARG A 41 6.019 8.155 9.955 1.00 0.00 C ATOM 666 CD ARG A 41 7.466 8.192 10.416 1.00 0.00 C ATOM 667 NE ARG A 41 7.913 9.551 10.712 1.00 0.00 N ATOM 668 CZ ARG A 41 8.986 9.836 11.446 1.00 0.00 C ATOM 669 NH1 ARG A 41 9.726 8.861 11.960 1.00 0.00 N ATOM 670 NH2 ARG A 41 9.322 11.100 11.665 1.00 0.00 N ATOM 0 H ARG A 41 5.312 5.036 7.594 1.00 0.00 H new ATOM 0 HA ARG A 41 5.894 5.385 10.306 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.728 6.802 8.456 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.108 7.405 8.169 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.753 9.114 9.511 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.366 8.010 10.815 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.579 7.572 11.305 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.103 7.761 9.644 1.00 0.00 H new ATOM 0 HE ARG A 41 7.371 10.328 10.334 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.473 7.887 11.793 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.547 9.086 12.522 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.758 11.853 11.271 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.144 11.319 12.227 1.00 0.00 H new ATOM 684 N LEU A 42 2.837 6.301 9.446 1.00 0.00 N ATOM 685 CA LEU A 42 1.516 6.610 9.982 1.00 0.00 C ATOM 686 C LEU A 42 0.867 5.369 10.585 1.00 0.00 C ATOM 687 O LEU A 42 0.080 5.463 11.527 1.00 0.00 O ATOM 688 CB LEU A 42 0.616 7.195 8.889 1.00 0.00 C ATOM 689 CG LEU A 42 0.586 6.405 7.575 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.714 5.625 7.451 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.763 7.340 6.387 1.00 0.00 C ATOM 0 H LEU A 42 2.883 6.269 8.428 1.00 0.00 H new ATOM 0 HA LEU A 42 1.640 7.351 10.771 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.401 7.264 9.276 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.945 8.212 8.675 1.00 0.00 H new ATOM 0 HG LEU A 42 1.413 5.695 7.581 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.718 5.071 6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.801 4.928 8.285 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.556 6.317 7.467 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.739 6.763 5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.044 8.073 6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.720 7.855 6.469 1.00 0.00 H new ATOM 929 N ARG A 56 7.659 -3.630 1.962 1.00 0.00 N ATOM 930 CA ARG A 56 8.174 -2.775 0.900 1.00 0.00 C ATOM 931 C ARG A 56 7.792 -3.328 -0.468 1.00 0.00 C ATOM 932 O ARG A 56 7.362 -2.585 -1.351 1.00 0.00 O ATOM 933 CB ARG A 56 9.694 -2.649 1.007 1.00 0.00 C ATOM 934 CG ARG A 56 10.149 -1.703 2.107 1.00 0.00 C ATOM 935 CD ARG A 56 11.204 -0.728 1.606 1.00 0.00 C ATOM 936 NE ARG A 56 11.300 0.458 2.453 1.00 0.00 N ATOM 937 CZ ARG A 56 11.862 1.601 2.066 1.00 0.00 C ATOM 938 NH1 ARG A 56 12.381 1.716 0.849 1.00 0.00 N ATOM 939 NH2 ARG A 56 11.906 2.633 2.898 1.00 0.00 N ATOM 0 HA ARG A 56 7.729 -1.786 1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.120 -3.636 1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.090 -2.301 0.053 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.292 -1.148 2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.552 -2.279 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.172 -1.228 1.571 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.964 -0.427 0.586 1.00 0.00 H new ATOM 0 HE ARG A 56 10.914 0.408 3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.350 0.926 0.205 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.810 2.595 0.559 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.509 2.551 3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.337 3.509 2.602 1.00 0.00 H new ATOM 953 N ILE A 57 7.950 -4.637 -0.637 1.00 0.00 N ATOM 954 CA ILE A 57 7.618 -5.289 -1.897 1.00 0.00 C ATOM 955 C ILE A 57 6.141 -5.106 -2.230 1.00 0.00 C ATOM 956 O ILE A 57 5.776 -4.894 -3.387 1.00 0.00 O ATOM 957 CB ILE A 57 7.945 -6.795 -1.858 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.395 -7.013 -1.420 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.696 -7.429 -3.218 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.586 -8.232 -0.545 1.00 0.00 C ATOM 0 H ILE A 57 8.306 -5.266 0.083 1.00 0.00 H new ATOM 0 HA ILE A 57 8.226 -4.818 -2.670 1.00 0.00 H new ATOM 0 HB ILE A 57 7.289 -7.274 -1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.023 -7.110 -2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.739 -6.131 -0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.932 -8.492 -3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.649 -7.301 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.328 -6.949 -3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.638 -8.324 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 57 8.985 -8.129 0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.273 -9.123 -1.089 1.00 0.00 H new ATOM 972 N GLN A 58 5.294 -5.185 -1.209 1.00 0.00 N ATOM 973 CA GLN A 58 3.857 -5.025 -1.394 1.00 0.00 C ATOM 974 C GLN A 58 3.536 -3.629 -1.918 1.00 0.00 C ATOM 975 O GLN A 58 2.757 -3.472 -2.858 1.00 0.00 O ATOM 976 CB GLN A 58 3.120 -5.270 -0.077 1.00 0.00 C ATOM 977 CG GLN A 58 2.913 -6.741 0.241 1.00 0.00 C ATOM 978 CD GLN A 58 2.632 -6.986 1.711 1.00 0.00 C ATOM 979 OE1 GLN A 58 2.339 -6.056 2.462 1.00 0.00 O ATOM 980 NE2 GLN A 58 2.720 -8.244 2.129 1.00 0.00 N ATOM 0 H GLN A 58 5.578 -5.359 -0.245 1.00 0.00 H new ATOM 0 HA GLN A 58 3.523 -5.759 -2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.681 -4.807 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.149 -4.776 -0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.083 -7.124 -0.353 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.800 -7.301 -0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.966 -8.984 1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.542 -8.470 3.108 1.00 0.00 H new ATOM 989 N VAL A 59 4.146 -2.620 -1.306 1.00 0.00 N ATOM 990 CA VAL A 59 3.930 -1.237 -1.713 1.00 0.00 C ATOM 991 C VAL A 59 4.444 -1.000 -3.129 1.00 0.00 C ATOM 992 O VAL A 59 3.848 -0.248 -3.900 1.00 0.00 O ATOM 993 CB VAL A 59 4.625 -0.252 -0.755 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.233 1.180 -1.081 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.291 -0.589 0.691 1.00 0.00 C ATOM 0 H VAL A 59 4.794 -2.734 -0.526 1.00 0.00 H new ATOM 0 HA VAL A 59 2.855 -1.061 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 59 5.703 -0.346 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.735 1.860 -0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.529 1.415 -2.103 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.154 1.294 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.791 0.117 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.213 -0.526 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.630 -1.600 0.917 1.00 0.00 H new ATOM 1005 N GLU A 60 5.552 -1.653 -3.466 1.00 0.00 N ATOM 1006 CA GLU A 60 6.144 -1.518 -4.791 1.00 0.00 C ATOM 1007 C GLU A 60 5.176 -2.002 -5.864 1.00 0.00 C ATOM 1008 O GLU A 60 4.955 -1.325 -6.867 1.00 0.00 O ATOM 1009 CB GLU A 60 7.452 -2.309 -4.873 1.00 0.00 C ATOM 1010 CG GLU A 60 8.667 -1.527 -4.402 1.00 0.00 C ATOM 1011 CD GLU A 60 9.964 -2.287 -4.609 1.00 0.00 C ATOM 1012 OE1 GLU A 60 10.085 -2.984 -5.637 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.856 -2.183 -3.741 1.00 0.00 O ATOM 0 H GLU A 60 6.057 -2.280 -2.840 1.00 0.00 H new ATOM 0 HA GLU A 60 6.357 -0.463 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.358 -3.214 -4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.611 -2.625 -5.904 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.715 -0.579 -4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.554 -1.289 -3.344 1.00 0.00 H new ATOM 1020 N LYS A 61 4.598 -3.179 -5.641 1.00 0.00 N ATOM 1021 CA LYS A 61 3.649 -3.756 -6.586 1.00 0.00 C ATOM 1022 C LYS A 61 2.303 -3.043 -6.501 1.00 0.00 C ATOM 1023 O LYS A 61 1.605 -2.891 -7.503 1.00 0.00 O ATOM 1024 CB LYS A 61 3.469 -5.250 -6.313 1.00 0.00 C ATOM 1025 CG LYS A 61 4.467 -6.127 -7.051 1.00 0.00 C ATOM 1026 CD LYS A 61 5.875 -5.951 -6.504 1.00 0.00 C ATOM 1027 CE LYS A 61 6.849 -6.922 -7.151 1.00 0.00 C ATOM 1028 NZ LYS A 61 6.627 -8.321 -6.693 1.00 0.00 N ATOM 0 H LYS A 61 4.771 -3.751 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 61 4.047 -3.626 -7.592 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.563 -5.429 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.459 -5.544 -6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.169 -7.172 -6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.454 -5.880 -8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.209 -4.928 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.869 -6.105 -5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.743 -6.874 -8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.870 -6.621 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.401 -8.925 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.602 -8.346 -5.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.723 -8.670 -7.070 1.00 0.00 H new ATOM 1042 N VAL A 62 1.946 -2.608 -5.297 1.00 0.00 N ATOM 1043 CA VAL A 62 0.685 -1.910 -5.079 1.00 0.00 C ATOM 1044 C VAL A 62 0.733 -0.502 -5.670 1.00 0.00 C ATOM 1045 O VAL A 62 -0.281 0.028 -6.118 1.00 0.00 O ATOM 1046 CB VAL A 62 0.334 -1.835 -3.576 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.680 -0.732 -3.302 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.191 -3.178 -3.089 1.00 0.00 C ATOM 0 H VAL A 62 2.513 -2.727 -4.457 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.093 -2.481 -5.586 1.00 0.00 H new ATOM 0 HB VAL A 62 1.244 -1.595 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.907 -0.703 -2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.266 0.228 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.593 -0.930 -3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.434 -3.111 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.087 -3.444 -3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.571 -3.943 -3.239 1.00 0.00 H new ATOM 1058 N PHE A 63 1.915 0.100 -5.664 1.00 0.00 N ATOM 1059 CA PHE A 63 2.083 1.444 -6.200 1.00 0.00 C ATOM 1060 C PHE A 63 1.967 1.435 -7.723 1.00 0.00 C ATOM 1061 O PHE A 63 1.375 2.336 -8.317 1.00 0.00 O ATOM 1062 CB PHE A 63 3.437 2.019 -5.779 1.00 0.00 C ATOM 1063 CG PHE A 63 3.676 3.417 -6.280 1.00 0.00 C ATOM 1064 CD1 PHE A 63 3.115 4.504 -5.629 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.459 3.641 -7.400 1.00 0.00 C ATOM 1066 CE1 PHE A 63 3.331 5.790 -6.088 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.678 4.924 -7.863 1.00 0.00 C ATOM 1068 CZ PHE A 63 4.114 5.999 -7.206 1.00 0.00 C ATOM 0 H PHE A 63 2.769 -0.319 -5.295 1.00 0.00 H new ATOM 0 HA PHE A 63 1.291 2.075 -5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.502 2.015 -4.691 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.230 1.369 -6.148 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.503 4.345 -4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.903 2.803 -7.917 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.888 6.630 -5.573 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.290 5.086 -8.738 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.285 7.003 -7.566 1.00 0.00 H new ATOM 1078 N SER A 64 2.541 0.411 -8.346 1.00 0.00 N ATOM 1079 CA SER A 64 2.506 0.281 -9.798 1.00 0.00 C ATOM 1080 C SER A 64 1.129 -0.163 -10.285 1.00 0.00 C ATOM 1081 O SER A 64 0.700 0.208 -11.377 1.00 0.00 O ATOM 1082 CB SER A 64 3.568 -0.718 -10.263 1.00 0.00 C ATOM 1083 OG SER A 64 3.666 -1.813 -9.368 1.00 0.00 O ATOM 0 H SER A 64 3.036 -0.341 -7.868 1.00 0.00 H new ATOM 0 HA SER A 64 2.717 1.261 -10.226 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.319 -1.081 -11.260 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.534 -0.218 -10.338 1.00 0.00 H new ATOM 0 HG SER A 64 4.247 -1.570 -8.617 1.00 0.00 H new ATOM 1089 N ILE A 65 0.450 -0.971 -9.477 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.869 -1.478 -9.839 1.00 0.00 C ATOM 1091 C ILE A 65 -1.953 -0.414 -9.675 1.00 0.00 C ATOM 1092 O ILE A 65 -2.823 -0.269 -10.531 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.235 -2.729 -9.011 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.391 -3.484 -9.669 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.587 -2.351 -7.580 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.593 -4.878 -9.115 1.00 0.00 C ATOM 0 H ILE A 65 0.790 -1.288 -8.569 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.819 -1.754 -10.892 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.365 -3.384 -8.981 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.310 -2.912 -9.537 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.208 -3.551 -10.741 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.841 -3.250 -7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.733 -1.860 -7.113 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.439 -1.672 -7.582 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.429 -5.355 -9.627 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.688 -5.466 -9.271 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.808 -4.818 -8.048 1.00 0.00 H new ATOM 1108 N ILE A 66 -1.902 0.326 -8.571 1.00 0.00 N ATOM 1109 CA ILE A 66 -2.890 1.369 -8.310 1.00 0.00 C ATOM 1110 C ILE A 66 -2.957 2.370 -9.459 1.00 0.00 C ATOM 1111 O ILE A 66 -4.024 2.896 -9.774 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.587 2.133 -7.006 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.189 2.751 -7.061 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.718 1.211 -5.804 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.856 3.584 -5.843 1.00 0.00 C ATOM 0 H ILE A 66 -1.191 0.224 -7.846 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.850 0.862 -8.210 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.315 2.938 -6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.451 1.955 -7.161 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.109 3.374 -7.952 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.500 1.768 -4.893 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.734 0.818 -5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.014 0.385 -5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.149 3.993 -5.946 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.573 4.400 -5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.904 2.960 -4.951 1.00 0.00 H new ATOM 1127 N SER A 67 -1.812 2.635 -10.077 1.00 0.00 N ATOM 1128 CA SER A 67 -1.743 3.581 -11.186 1.00 0.00 C ATOM 1129 C SER A 67 -2.370 3.000 -12.451 1.00 0.00 C ATOM 1130 O SER A 67 -3.184 3.650 -13.104 1.00 0.00 O ATOM 1131 CB SER A 67 -0.290 3.971 -11.459 1.00 0.00 C ATOM 1132 OG SER A 67 0.519 3.761 -10.314 1.00 0.00 O ATOM 0 H SER A 67 -0.919 2.209 -9.830 1.00 0.00 H new ATOM 0 HA SER A 67 -2.308 4.469 -10.902 1.00 0.00 H new ATOM 0 HB2 SER A 67 0.096 3.385 -12.293 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.241 5.019 -11.755 1.00 0.00 H new ATOM 0 HG SER A 67 1.443 4.016 -10.515 1.00 0.00 H new ATOM 1138 N SER A 68 -1.977 1.780 -12.797 1.00 0.00 N ATOM 1139 CA SER A 68 -2.493 1.120 -13.992 1.00 0.00 C ATOM 1140 C SER A 68 -3.931 0.643 -13.794 1.00 0.00 C ATOM 1141 O SER A 68 -4.800 0.902 -14.626 1.00 0.00 O ATOM 1142 CB SER A 68 -1.600 -0.063 -14.365 1.00 0.00 C ATOM 1143 OG SER A 68 -1.617 -0.295 -15.763 1.00 0.00 O ATOM 0 H SER A 68 -1.303 1.227 -12.268 1.00 0.00 H new ATOM 0 HA SER A 68 -2.489 1.849 -14.802 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.579 0.131 -14.038 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.938 -0.957 -13.841 1.00 0.00 H new ATOM 0 HG SER A 68 -1.037 -1.056 -15.975 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.169 -0.066 -12.696 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.497 -0.592 -12.397 1.00 0.00 C ATOM 1151 C GLU A 69 -6.528 0.525 -12.258 1.00 0.00 C ATOM 1152 O GLU A 69 -7.606 0.462 -12.850 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.459 -1.425 -11.114 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.344 -2.659 -11.163 1.00 0.00 C ATOM 1155 CD GLU A 69 -7.791 -2.328 -11.471 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -8.085 -1.970 -12.631 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -8.631 -2.426 -10.552 1.00 0.00 O ATOM 0 H GLU A 69 -3.460 -0.290 -11.998 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.796 -1.224 -13.233 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.431 -1.733 -10.921 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.767 -0.800 -10.276 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.963 -3.345 -11.920 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.290 -3.178 -10.206 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.199 1.542 -11.469 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.109 2.663 -11.252 1.00 0.00 C ATOM 1166 C LYS A 70 -7.033 3.670 -12.396 1.00 0.00 C ATOM 1167 O LYS A 70 -8.057 4.090 -12.933 1.00 0.00 O ATOM 1168 CB LYS A 70 -6.795 3.358 -9.925 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.529 2.394 -8.780 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.785 1.632 -8.387 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.384 2.169 -7.096 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.847 2.413 -7.222 1.00 0.00 N ATOM 0 H LYS A 70 -5.312 1.614 -10.970 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.122 2.263 -11.216 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.924 4.000 -10.058 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.630 4.005 -9.657 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.751 1.688 -9.071 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.153 2.946 -7.919 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.521 1.704 -9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.547 0.575 -8.267 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.203 1.459 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.883 3.098 -6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.217 2.778 -6.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.019 3.109 -7.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.329 1.522 -7.458 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.815 4.056 -12.764 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.611 5.018 -13.843 1.00 0.00 C ATOM 1188 C GLU A 71 -6.141 6.393 -13.449 1.00 0.00 C ATOM 1189 O GLU A 71 -7.102 6.505 -12.688 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.299 4.536 -15.125 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.336 4.292 -16.276 1.00 0.00 C ATOM 1192 CD GLU A 71 -6.012 3.663 -17.478 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.600 4.410 -18.287 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.953 2.421 -17.610 1.00 0.00 O ATOM 0 H GLU A 71 -4.955 3.718 -12.332 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.540 5.100 -14.027 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -6.840 3.614 -14.913 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.038 5.276 -15.431 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.883 5.238 -16.572 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.528 3.644 -15.938 1.00 0.00 H new