USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=8 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 Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.39) USER MOD Single : A 19 GLN : amide:sc= -0.265 K(o=-0.26,f=-2.1!) USER MOD Single : A 20 TYR OH : rot -40:sc= -1.97! USER MOD Single : A 22 SER OG : rot 180:sc= -0.383 USER MOD Single : A 23 SER OG : rot 93:sc= 0.0488 USER MOD Single : A 24 ASN : amide:sc= -0.549 X(o=-0.55,f=-0.39) USER MOD Single : A 32 THR OG1 : rot -120:sc= -0.726 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.088) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 80:sc= 1.02 USER MOD Single : A 67 SER OG : rot 180:sc= -0.43 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 -4.691 -6.591 0.342 1.00 0.00 N ATOM 164 CA ARG A 11 -5.555 -5.677 -0.400 1.00 0.00 C ATOM 165 C ARG A 11 -5.631 -4.314 0.281 1.00 0.00 C ATOM 166 O ARG A 11 -5.793 -3.288 -0.379 1.00 0.00 O ATOM 167 CB ARG A 11 -6.957 -6.269 -0.539 1.00 0.00 C ATOM 168 CG ARG A 11 -7.747 -5.698 -1.706 1.00 0.00 C ATOM 169 CD ARG A 11 -7.735 -6.637 -2.900 1.00 0.00 C ATOM 170 NE ARG A 11 -6.484 -6.555 -3.650 1.00 0.00 N ATOM 171 CZ ARG A 11 -6.341 -6.980 -4.904 1.00 0.00 C ATOM 172 NH1 ARG A 11 -7.366 -7.520 -5.550 1.00 0.00 N ATOM 173 NH2 ARG A 11 -5.168 -6.866 -5.512 1.00 0.00 N ATOM 0 HA ARG A 11 -5.124 -5.539 -1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.876 -7.349 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.510 -6.093 0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.776 -5.516 -1.396 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.326 -4.735 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.885 -7.661 -2.557 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.569 -6.396 -3.559 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.672 -6.148 -3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.270 -7.612 -5.086 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.250 -7.844 -6.510 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.376 -6.453 -5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.058 -7.191 -6.472 1.00 0.00 H new ATOM 187 N LYS A 12 -5.513 -4.310 1.606 1.00 0.00 N ATOM 188 CA LYS A 12 -5.569 -3.071 2.375 1.00 0.00 C ATOM 189 C LYS A 12 -4.540 -2.067 1.870 1.00 0.00 C ATOM 190 O LYS A 12 -4.810 -0.870 1.797 1.00 0.00 O ATOM 191 CB LYS A 12 -5.328 -3.354 3.858 1.00 0.00 C ATOM 192 CG LYS A 12 -6.601 -3.616 4.644 1.00 0.00 C ATOM 193 CD LYS A 12 -6.363 -3.484 6.139 1.00 0.00 C ATOM 194 CE LYS A 12 -7.604 -3.850 6.938 1.00 0.00 C ATOM 195 NZ LYS A 12 -8.295 -2.645 7.475 1.00 0.00 N ATOM 0 H LYS A 12 -5.378 -5.150 2.169 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.563 -2.643 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.669 -4.217 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.806 -2.506 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.374 -2.913 4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.970 -4.617 4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.536 -4.129 6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.068 -2.461 6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.291 -4.410 6.304 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.324 -4.506 7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.135 -2.938 8.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.648 -2.123 8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.585 -2.031 6.687 1.00 0.00 H new ATOM 209 N LEU A 13 -3.357 -2.562 1.522 1.00 0.00 N ATOM 210 CA LEU A 13 -2.287 -1.706 1.025 1.00 0.00 C ATOM 211 C LEU A 13 -2.746 -0.918 -0.198 1.00 0.00 C ATOM 212 O LEU A 13 -2.426 0.262 -0.345 1.00 0.00 O ATOM 213 CB LEU A 13 -1.056 -2.543 0.674 1.00 0.00 C ATOM 214 CG LEU A 13 0.287 -1.847 0.897 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.327 -0.515 0.164 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.544 -1.648 2.383 1.00 0.00 C ATOM 0 H LEU A 13 -3.115 -3.552 1.575 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.024 -1.000 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.077 -3.457 1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.124 -2.840 -0.373 1.00 0.00 H new ATOM 0 HG LEU A 13 1.075 -2.483 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.290 -0.035 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.190 -0.683 -0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.470 0.129 0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.504 -1.151 2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.248 -1.033 2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.561 -2.617 2.882 1.00 0.00 H new ATOM 228 N LYS A 14 -3.499 -1.577 -1.070 1.00 0.00 N ATOM 229 CA LYS A 14 -4.006 -0.937 -2.279 1.00 0.00 C ATOM 230 C LYS A 14 -5.160 0.005 -1.953 1.00 0.00 C ATOM 231 O LYS A 14 -5.150 1.172 -2.345 1.00 0.00 O ATOM 232 CB LYS A 14 -4.464 -1.992 -3.288 1.00 0.00 C ATOM 233 CG LYS A 14 -4.761 -1.425 -4.667 1.00 0.00 C ATOM 234 CD LYS A 14 -5.788 -2.266 -5.405 1.00 0.00 C ATOM 235 CE LYS A 14 -7.197 -1.991 -4.907 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.106 -3.148 -5.139 1.00 0.00 N ATOM 0 H LYS A 14 -3.772 -2.554 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.196 -0.353 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.693 -2.757 -3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.358 -2.484 -2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.128 -0.403 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.840 -1.379 -5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.731 -2.056 -6.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.555 -3.323 -5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.167 -1.761 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.595 -1.111 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.057 -2.919 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.156 -3.352 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.741 -3.982 -4.637 1.00 0.00 H new ATOM 250 N GLN A 15 -6.155 -0.511 -1.236 1.00 0.00 N ATOM 251 CA GLN A 15 -7.321 0.281 -0.857 1.00 0.00 C ATOM 252 C GLN A 15 -6.919 1.478 -0.001 1.00 0.00 C ATOM 253 O GLN A 15 -7.396 2.594 -0.209 1.00 0.00 O ATOM 254 CB GLN A 15 -8.324 -0.588 -0.096 1.00 0.00 C ATOM 255 CG GLN A 15 -9.677 0.076 0.100 1.00 0.00 C ATOM 256 CD GLN A 15 -10.657 -0.259 -1.009 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.238 0.632 -1.628 1.00 0.00 O ATOM 258 NE2 GLN A 15 -10.845 -1.549 -1.263 1.00 0.00 N ATOM 0 H GLN A 15 -6.177 -1.476 -0.906 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.786 0.654 -1.770 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.463 -1.525 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.907 -0.840 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.096 -0.236 1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.544 1.157 0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.341 -2.254 -0.724 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.493 -1.835 -1.997 1.00 0.00 H new ATOM 267 N ARG A 16 -6.036 1.240 0.963 1.00 0.00 N ATOM 268 CA ARG A 16 -5.572 2.301 1.848 1.00 0.00 C ATOM 269 C ARG A 16 -4.790 3.351 1.065 1.00 0.00 C ATOM 270 O ARG A 16 -4.973 4.553 1.263 1.00 0.00 O ATOM 271 CB ARG A 16 -4.696 1.721 2.961 1.00 0.00 C ATOM 272 CG ARG A 16 -4.626 2.599 4.200 1.00 0.00 C ATOM 273 CD ARG A 16 -5.013 1.829 5.453 1.00 0.00 C ATOM 274 NE ARG A 16 -6.462 1.749 5.622 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.058 1.444 6.771 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.336 1.189 7.855 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.382 1.393 6.837 1.00 0.00 N ATOM 0 H ARG A 16 -5.628 0.324 1.151 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.444 2.777 2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.081 0.741 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.688 1.569 2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.616 2.993 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.290 3.455 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.598 0.822 5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.573 2.312 6.325 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.051 1.938 4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.318 1.226 7.810 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.799 0.956 8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.942 1.588 6.007 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.840 1.159 7.718 1.00 0.00 H new ATOM 291 N VAL A 17 -3.920 2.889 0.173 1.00 0.00 N ATOM 292 CA VAL A 17 -3.111 3.787 -0.639 1.00 0.00 C ATOM 293 C VAL A 17 -3.986 4.617 -1.577 1.00 0.00 C ATOM 294 O VAL A 17 -3.886 5.843 -1.607 1.00 0.00 O ATOM 295 CB VAL A 17 -2.061 3.003 -1.461 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.547 3.825 -2.636 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.907 2.569 -0.572 1.00 0.00 C ATOM 0 H VAL A 17 -3.758 1.898 -0.005 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.590 4.460 0.042 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.549 2.115 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.811 3.244 -3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.379 4.081 -3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.083 4.739 -2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.177 2.019 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.432 3.448 -0.137 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.283 1.928 0.225 1.00 0.00 H new ATOM 307 N ILE A 18 -4.843 3.947 -2.343 1.00 0.00 N ATOM 308 CA ILE A 18 -5.723 4.638 -3.281 1.00 0.00 C ATOM 309 C ILE A 18 -6.540 5.719 -2.581 1.00 0.00 C ATOM 310 O ILE A 18 -6.778 6.790 -3.139 1.00 0.00 O ATOM 311 CB ILE A 18 -6.680 3.660 -3.994 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.593 2.964 -2.985 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.886 2.635 -4.790 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.638 2.078 -3.626 1.00 0.00 C ATOM 0 H ILE A 18 -4.947 2.932 -2.333 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.078 5.103 -4.027 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.306 4.229 -4.682 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.984 2.363 -2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.092 3.719 -2.377 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.572 1.950 -5.289 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.277 3.146 -5.536 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.239 2.073 -4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.249 1.617 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.272 2.677 -4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.147 1.300 -4.211 1.00 0.00 H new ATOM 326 N GLN A 19 -6.960 5.434 -1.353 1.00 0.00 N ATOM 327 CA GLN A 19 -7.741 6.388 -0.577 1.00 0.00 C ATOM 328 C GLN A 19 -6.868 7.547 -0.109 1.00 0.00 C ATOM 329 O GLN A 19 -7.340 8.675 0.036 1.00 0.00 O ATOM 330 CB GLN A 19 -8.382 5.696 0.627 1.00 0.00 C ATOM 331 CG GLN A 19 -9.643 4.921 0.280 1.00 0.00 C ATOM 332 CD GLN A 19 -10.753 5.129 1.291 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.788 6.141 1.992 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.668 4.170 1.373 1.00 0.00 N ATOM 0 H GLN A 19 -6.773 4.552 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.528 6.784 -1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.657 5.015 1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.621 6.445 1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.993 5.227 -0.706 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.407 3.859 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.600 3.348 0.773 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.438 4.255 2.036 1.00 0.00 H new ATOM 343 N TYR A 20 -5.591 7.260 0.126 1.00 0.00 N ATOM 344 CA TYR A 20 -4.649 8.277 0.580 1.00 0.00 C ATOM 345 C TYR A 20 -4.253 9.210 -0.563 1.00 0.00 C ATOM 346 O TYR A 20 -4.139 10.421 -0.373 1.00 0.00 O ATOM 347 CB TYR A 20 -3.404 7.619 1.174 1.00 0.00 C ATOM 348 CG TYR A 20 -3.483 7.416 2.670 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.915 8.439 3.506 1.00 0.00 C ATOM 350 CD2 TYR A 20 -3.129 6.203 3.247 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.992 8.258 4.874 1.00 0.00 C ATOM 352 CE2 TYR A 20 -3.202 6.015 4.614 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.634 7.045 5.423 1.00 0.00 C ATOM 354 OH TYR A 20 -3.709 6.863 6.784 1.00 0.00 O ATOM 0 H TYR A 20 -5.185 6.332 0.009 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.141 8.871 1.351 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.248 6.654 0.692 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.534 8.234 0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.195 9.391 3.080 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.791 5.394 2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.331 9.063 5.510 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.922 5.066 5.047 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.400 7.674 7.240 1.00 0.00 H new ATOM 364 N LEU A 21 -4.046 8.643 -1.748 1.00 0.00 N ATOM 365 CA LEU A 21 -3.666 9.437 -2.913 1.00 0.00 C ATOM 366 C LEU A 21 -4.853 10.246 -3.423 1.00 0.00 C ATOM 367 O LEU A 21 -4.701 11.390 -3.852 1.00 0.00 O ATOM 368 CB LEU A 21 -3.134 8.540 -4.038 1.00 0.00 C ATOM 369 CG LEU A 21 -2.282 7.348 -3.589 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.658 6.099 -4.373 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.801 7.651 -3.758 1.00 0.00 C ATOM 0 H LEU A 21 -4.134 7.643 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.875 10.120 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.982 8.162 -4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.540 9.153 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.478 7.168 -2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.043 5.262 -4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.709 5.866 -4.204 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.491 6.273 -5.436 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.214 6.792 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.590 7.859 -4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.536 8.520 -3.155 1.00 0.00 H new ATOM 383 N SER A 22 -6.036 9.641 -3.373 1.00 0.00 N ATOM 384 CA SER A 22 -7.254 10.301 -3.830 1.00 0.00 C ATOM 385 C SER A 22 -7.618 11.467 -2.915 1.00 0.00 C ATOM 386 O SER A 22 -7.873 12.578 -3.381 1.00 0.00 O ATOM 387 CB SER A 22 -8.411 9.300 -3.885 1.00 0.00 C ATOM 388 OG SER A 22 -9.004 9.135 -2.609 1.00 0.00 O ATOM 0 H SER A 22 -6.177 8.694 -3.020 1.00 0.00 H new ATOM 0 HA SER A 22 -7.072 10.692 -4.831 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.161 9.646 -4.596 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.047 8.339 -4.247 1.00 0.00 H new ATOM 0 HG SER A 22 -9.741 8.492 -2.671 1.00 0.00 H new ATOM 394 N SER A 23 -7.640 11.204 -1.613 1.00 0.00 N ATOM 395 CA SER A 23 -7.975 12.230 -0.632 1.00 0.00 C ATOM 396 C SER A 23 -6.900 13.311 -0.585 1.00 0.00 C ATOM 397 O SER A 23 -7.205 14.501 -0.515 1.00 0.00 O ATOM 398 CB SER A 23 -8.146 11.604 0.753 1.00 0.00 C ATOM 399 OG SER A 23 -9.347 10.856 0.831 1.00 0.00 O ATOM 0 H SER A 23 -7.430 10.290 -1.212 1.00 0.00 H new ATOM 0 HA SER A 23 -8.915 12.692 -0.933 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.296 10.957 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.152 12.387 1.511 1.00 0.00 H new ATOM 0 HG SER A 23 -9.163 9.918 0.613 1.00 0.00 H new ATOM 405 N ASN A 24 -5.640 12.889 -0.623 1.00 0.00 N ATOM 406 CA ASN A 24 -4.520 13.823 -0.583 1.00 0.00 C ATOM 407 C ASN A 24 -3.386 13.354 -1.487 1.00 0.00 C ATOM 408 O ASN A 24 -3.361 12.203 -1.922 1.00 0.00 O ATOM 409 CB ASN A 24 -4.009 13.982 0.852 1.00 0.00 C ATOM 410 CG ASN A 24 -5.134 14.105 1.861 1.00 0.00 C ATOM 411 OD1 ASN A 24 -5.544 15.208 2.219 1.00 0.00 O ATOM 412 ND2 ASN A 24 -5.640 12.967 2.324 1.00 0.00 N ATOM 0 H ASN A 24 -5.369 11.907 -0.681 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.874 14.788 -0.945 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.387 13.125 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.374 14.866 0.912 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.400 12.986 3.004 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.269 12.074 1.999 1.00 0.00 H new ATOM 419 N ARG A 25 -2.447 14.253 -1.764 1.00 0.00 N ATOM 420 CA ARG A 25 -1.308 13.930 -2.615 1.00 0.00 C ATOM 421 C ARG A 25 -0.341 12.996 -1.893 1.00 0.00 C ATOM 422 O ARG A 25 0.363 12.206 -2.524 1.00 0.00 O ATOM 423 CB ARG A 25 -0.584 15.209 -3.043 1.00 0.00 C ATOM 424 CG ARG A 25 -0.826 15.587 -4.496 1.00 0.00 C ATOM 425 CD ARG A 25 0.441 16.099 -5.162 1.00 0.00 C ATOM 426 NE ARG A 25 0.419 17.549 -5.341 1.00 0.00 N ATOM 427 CZ ARG A 25 -0.400 18.179 -6.179 1.00 0.00 C ATOM 428 NH1 ARG A 25 -1.266 17.492 -6.915 1.00 0.00 N ATOM 429 NH2 ARG A 25 -0.355 19.501 -6.281 1.00 0.00 N ATOM 0 H ARG A 25 -2.453 15.210 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.680 13.421 -3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.907 16.031 -2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.487 15.082 -2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.198 14.719 -5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.600 16.353 -4.549 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.305 15.822 -4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.561 15.616 -6.132 1.00 0.00 H new ATOM 0 HE ARG A 25 1.069 18.111 -4.792 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.306 16.476 -6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.891 17.981 -7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.307 20.034 -5.717 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.983 19.985 -6.923 1.00 0.00 H new ATOM 520 N ASP A 31 7.250 8.002 -4.340 1.00 0.00 N ATOM 521 CA ASP A 31 7.509 6.745 -5.033 1.00 0.00 C ATOM 522 C ASP A 31 7.106 5.554 -4.169 1.00 0.00 C ATOM 523 O ASP A 31 6.538 5.722 -3.090 1.00 0.00 O ATOM 524 CB ASP A 31 8.989 6.644 -5.411 1.00 0.00 C ATOM 525 CG ASP A 31 9.189 6.339 -6.882 1.00 0.00 C ATOM 526 OD1 ASP A 31 9.237 7.294 -7.686 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.299 5.145 -7.232 1.00 0.00 O ATOM 0 HA ASP A 31 6.908 6.728 -5.942 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.489 7.581 -5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.462 5.865 -4.813 1.00 0.00 H new ATOM 532 N THR A 32 7.403 4.352 -4.652 1.00 0.00 N ATOM 533 CA THR A 32 7.071 3.133 -3.923 1.00 0.00 C ATOM 534 C THR A 32 7.740 3.119 -2.552 1.00 0.00 C ATOM 535 O THR A 32 7.071 2.998 -1.526 1.00 0.00 O ATOM 536 CB THR A 32 7.499 1.903 -4.725 1.00 0.00 C ATOM 537 OG1 THR A 32 8.907 1.864 -4.872 1.00 0.00 O ATOM 538 CG2 THR A 32 6.891 1.850 -6.111 1.00 0.00 C ATOM 0 H THR A 32 7.872 4.196 -5.544 1.00 0.00 H new ATOM 0 HA THR A 32 5.991 3.107 -3.780 1.00 0.00 H new ATOM 0 HB THR A 32 7.138 1.047 -4.154 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.137 1.882 -5.824 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.236 0.953 -6.625 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.804 1.827 -6.031 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.195 2.731 -6.676 1.00 0.00 H new ATOM 546 N GLY A 33 9.063 3.245 -2.544 1.00 0.00 N ATOM 547 CA GLY A 33 9.799 3.247 -1.293 1.00 0.00 C ATOM 548 C GLY A 33 9.387 4.385 -0.380 1.00 0.00 C ATOM 549 O GLY A 33 9.393 4.243 0.843 1.00 0.00 O ATOM 0 H GLY A 33 9.638 3.346 -3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.641 2.298 -0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.866 3.322 -1.503 1.00 0.00 H new ATOM 553 N ILE A 34 9.027 5.517 -0.977 1.00 0.00 N ATOM 554 CA ILE A 34 8.608 6.685 -0.212 1.00 0.00 C ATOM 555 C ILE A 34 7.225 6.475 0.395 1.00 0.00 C ATOM 556 O ILE A 34 6.984 6.827 1.550 1.00 0.00 O ATOM 557 CB ILE A 34 8.586 7.950 -1.092 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.906 8.093 -1.850 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.318 9.183 -0.243 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.961 9.311 -2.746 1.00 0.00 C ATOM 0 H ILE A 34 9.017 5.650 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 34 9.335 6.821 0.589 1.00 0.00 H new ATOM 0 HB ILE A 34 7.780 7.854 -1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.724 8.143 -1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.067 7.200 -2.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.306 10.068 -0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.353 9.080 0.254 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.103 9.286 0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.926 9.348 -3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.165 9.253 -3.488 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.832 10.211 -2.145 1.00 0.00 H new ATOM 572 N LEU A 35 6.322 5.896 -0.390 1.00 0.00 N ATOM 573 CA LEU A 35 4.963 5.637 0.071 1.00 0.00 C ATOM 574 C LEU A 35 4.962 4.649 1.233 1.00 0.00 C ATOM 575 O LEU A 35 4.256 4.840 2.223 1.00 0.00 O ATOM 576 CB LEU A 35 4.110 5.093 -1.077 1.00 0.00 C ATOM 577 CG LEU A 35 2.627 5.463 -1.015 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.866 4.810 -2.157 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.033 5.056 0.325 1.00 0.00 C ATOM 0 H LEU A 35 6.507 5.598 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 35 4.537 6.578 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.520 5.458 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.197 4.007 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 35 2.537 6.544 -1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.813 5.085 -2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.275 5.150 -3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.963 3.727 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.977 5.326 0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.135 3.979 0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.560 5.571 1.128 1.00 0.00 H new ATOM 591 N ALA A 36 5.757 3.592 1.104 1.00 0.00 N ATOM 592 CA ALA A 36 5.849 2.572 2.142 1.00 0.00 C ATOM 593 C ALA A 36 6.307 3.177 3.466 1.00 0.00 C ATOM 594 O ALA A 36 5.741 2.888 4.521 1.00 0.00 O ATOM 595 CB ALA A 36 6.797 1.464 1.711 1.00 0.00 C ATOM 0 H ALA A 36 6.347 3.419 0.290 1.00 0.00 H new ATOM 0 HA ALA A 36 4.856 2.148 2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.856 0.710 2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.428 1.005 0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.788 1.882 1.534 1.00 0.00 H new ATOM 601 N SER A 37 7.335 4.017 3.403 1.00 0.00 N ATOM 602 CA SER A 37 7.869 4.662 4.597 1.00 0.00 C ATOM 603 C SER A 37 6.801 5.511 5.280 1.00 0.00 C ATOM 604 O SER A 37 6.671 5.495 6.504 1.00 0.00 O ATOM 605 CB SER A 37 9.073 5.532 4.236 1.00 0.00 C ATOM 606 OG SER A 37 10.283 4.805 4.359 1.00 0.00 O ATOM 0 H SER A 37 7.815 4.267 2.538 1.00 0.00 H new ATOM 0 HA SER A 37 8.187 3.883 5.290 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.968 5.899 3.215 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.102 6.406 4.887 1.00 0.00 H new ATOM 0 HG SER A 37 11.038 5.383 4.121 1.00 0.00 H new ATOM 612 N ASP A 38 6.038 6.250 4.481 1.00 0.00 N ATOM 613 CA ASP A 38 4.982 7.105 5.011 1.00 0.00 C ATOM 614 C ASP A 38 3.807 6.271 5.513 1.00 0.00 C ATOM 615 O ASP A 38 3.313 6.481 6.620 1.00 0.00 O ATOM 616 CB ASP A 38 4.505 8.085 3.938 1.00 0.00 C ATOM 617 CG ASP A 38 4.176 9.451 4.508 1.00 0.00 C ATOM 618 OD1 ASP A 38 5.116 10.236 4.747 1.00 0.00 O ATOM 619 OD2 ASP A 38 2.977 9.734 4.716 1.00 0.00 O ATOM 0 H ASP A 38 6.131 6.274 3.466 1.00 0.00 H new ATOM 0 HA ASP A 38 5.391 7.667 5.851 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.277 8.189 3.176 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.622 7.678 3.445 1.00 0.00 H new ATOM 624 N LEU A 39 3.366 5.324 4.690 1.00 0.00 N ATOM 625 CA LEU A 39 2.249 4.456 5.050 1.00 0.00 C ATOM 626 C LEU A 39 2.520 3.737 6.369 1.00 0.00 C ATOM 627 O LEU A 39 1.619 3.560 7.188 1.00 0.00 O ATOM 628 CB LEU A 39 1.995 3.433 3.938 1.00 0.00 C ATOM 629 CG LEU A 39 0.521 3.123 3.663 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.227 4.384 3.255 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.395 2.056 2.585 1.00 0.00 C ATOM 0 H LEU A 39 3.765 5.138 3.770 1.00 0.00 H new ATOM 0 HA LEU A 39 1.362 5.077 5.174 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.451 3.799 3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.503 2.504 4.197 1.00 0.00 H new ATOM 0 HG LEU A 39 0.073 2.743 4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.272 4.141 3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.166 5.119 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.221 4.796 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.659 1.847 2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.860 2.411 1.665 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.893 1.145 2.915 1.00 0.00 H new ATOM 643 N GLN A 40 3.768 3.327 6.565 1.00 0.00 N ATOM 644 CA GLN A 40 4.163 2.628 7.783 1.00 0.00 C ATOM 645 C GLN A 40 4.249 3.587 8.966 1.00 0.00 C ATOM 646 O GLN A 40 3.888 3.237 10.088 1.00 0.00 O ATOM 647 CB GLN A 40 5.511 1.931 7.581 1.00 0.00 C ATOM 648 CG GLN A 40 5.591 0.561 8.236 1.00 0.00 C ATOM 649 CD GLN A 40 6.899 0.343 8.971 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.565 -0.676 8.787 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.273 1.301 9.811 1.00 0.00 N ATOM 0 H GLN A 40 4.525 3.467 5.895 1.00 0.00 H new ATOM 0 HA GLN A 40 3.400 1.881 8.002 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.700 1.825 6.513 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.302 2.564 7.983 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.762 0.447 8.935 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.474 -0.210 7.474 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.690 2.129 9.933 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.143 1.209 10.335 1.00 0.00 H new ATOM 660 N ARG A 41 4.734 4.798 8.707 1.00 0.00 N ATOM 661 CA ARG A 41 4.873 5.803 9.755 1.00 0.00 C ATOM 662 C ARG A 41 3.517 6.168 10.351 1.00 0.00 C ATOM 663 O ARG A 41 3.355 6.205 11.571 1.00 0.00 O ATOM 664 CB ARG A 41 5.552 7.058 9.200 1.00 0.00 C ATOM 665 CG ARG A 41 6.497 7.721 10.187 1.00 0.00 C ATOM 666 CD ARG A 41 7.397 8.735 9.501 1.00 0.00 C ATOM 667 NE ARG A 41 8.757 8.713 10.039 1.00 0.00 N ATOM 668 CZ ARG A 41 9.607 7.704 9.861 1.00 0.00 C ATOM 669 NH1 ARG A 41 9.242 6.633 9.166 1.00 0.00 N ATOM 670 NH2 ARG A 41 10.825 7.766 10.381 1.00 0.00 N ATOM 0 H ARG A 41 5.036 5.106 7.783 1.00 0.00 H new ATOM 0 HA ARG A 41 5.492 5.379 10.546 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.106 6.794 8.300 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.786 7.775 8.904 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.920 8.215 10.969 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.108 6.961 10.674 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.427 8.528 8.431 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.976 9.733 9.621 1.00 0.00 H new ATOM 0 HE ARG A 41 9.072 9.517 10.582 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.306 6.580 8.765 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.898 5.863 9.033 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.110 8.586 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.477 6.994 10.245 1.00 0.00 H new ATOM 684 N LEU A 42 2.546 6.438 9.486 1.00 0.00 N ATOM 685 CA LEU A 42 1.206 6.803 9.933 1.00 0.00 C ATOM 686 C LEU A 42 0.468 5.590 10.491 1.00 0.00 C ATOM 687 O LEU A 42 -0.308 5.706 11.440 1.00 0.00 O ATOM 688 CB LEU A 42 0.406 7.422 8.784 1.00 0.00 C ATOM 689 CG LEU A 42 0.448 6.645 7.464 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.890 5.973 7.192 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.824 7.570 6.314 1.00 0.00 C ATOM 0 H LEU A 42 2.661 6.411 8.473 1.00 0.00 H new ATOM 0 HA LEU A 42 1.307 7.541 10.729 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.634 7.518 9.097 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.779 8.430 8.605 1.00 0.00 H new ATOM 0 HG LEU A 42 1.209 5.869 7.547 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.838 5.427 6.250 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.120 5.280 8.001 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.671 6.730 7.130 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.849 7.002 5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.086 8.368 6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.807 8.003 6.502 1.00 0.00 H new ATOM 929 N ARG A 56 7.914 -3.338 1.766 1.00 0.00 N ATOM 930 CA ARG A 56 8.388 -2.526 0.651 1.00 0.00 C ATOM 931 C ARG A 56 7.935 -3.116 -0.679 1.00 0.00 C ATOM 932 O ARG A 56 7.539 -2.389 -1.590 1.00 0.00 O ATOM 933 CB ARG A 56 9.914 -2.418 0.683 1.00 0.00 C ATOM 934 CG ARG A 56 10.429 -1.359 1.643 1.00 0.00 C ATOM 935 CD ARG A 56 10.664 -0.034 0.935 1.00 0.00 C ATOM 936 NE ARG A 56 11.743 -0.121 -0.046 1.00 0.00 N ATOM 937 CZ ARG A 56 13.035 -0.134 0.274 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.412 -0.063 1.545 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.952 -0.218 -0.680 1.00 0.00 N ATOM 0 HA ARG A 56 7.960 -1.529 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.332 -3.385 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.275 -2.193 -0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.711 -1.219 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.359 -1.700 2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.746 0.279 0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.905 0.733 1.671 1.00 0.00 H new ATOM 0 HE ARG A 56 11.492 -0.175 -1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.710 0.002 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.404 -0.073 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.667 -0.273 -1.658 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.942 -0.228 -0.436 1.00 0.00 H new ATOM 953 N ILE A 57 7.994 -4.440 -0.782 1.00 0.00 N ATOM 954 CA ILE A 57 7.588 -5.129 -2.000 1.00 0.00 C ATOM 955 C ILE A 57 6.092 -4.961 -2.248 1.00 0.00 C ATOM 956 O ILE A 57 5.663 -4.739 -3.380 1.00 0.00 O ATOM 957 CB ILE A 57 7.920 -6.633 -1.935 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.387 -6.839 -1.555 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.614 -7.303 -3.266 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.623 -8.064 -0.699 1.00 0.00 C ATOM 0 H ILE A 57 8.319 -5.056 -0.037 1.00 0.00 H new ATOM 0 HA ILE A 57 8.146 -4.679 -2.821 1.00 0.00 H new ATOM 0 HB ILE A 57 7.297 -7.093 -1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.982 -6.921 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.743 -5.958 -1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.854 -8.364 -3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.556 -7.184 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.213 -6.842 -4.052 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.685 -8.147 -0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.056 -7.975 0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.298 -8.953 -1.239 1.00 0.00 H new ATOM 972 N GLN A 58 5.305 -5.067 -1.183 1.00 0.00 N ATOM 973 CA GLN A 58 3.858 -4.923 -1.287 1.00 0.00 C ATOM 974 C GLN A 58 3.490 -3.546 -1.830 1.00 0.00 C ATOM 975 O GLN A 58 2.654 -3.425 -2.726 1.00 0.00 O ATOM 976 CB GLN A 58 3.203 -5.140 0.080 1.00 0.00 C ATOM 977 CG GLN A 58 2.708 -6.560 0.299 1.00 0.00 C ATOM 978 CD GLN A 58 3.522 -7.308 1.337 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.164 -7.345 2.515 1.00 0.00 O ATOM 980 NE2 GLN A 58 4.624 -7.910 0.904 1.00 0.00 N ATOM 0 H GLN A 58 5.644 -5.252 -0.239 1.00 0.00 H new ATOM 0 HA GLN A 58 3.489 -5.679 -1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.921 -4.890 0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.364 -4.452 0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.664 -6.533 0.612 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.744 -7.103 -0.645 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.883 -7.853 -0.081 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.212 -8.429 1.557 1.00 0.00 H new ATOM 989 N VAL A 59 4.123 -2.512 -1.285 1.00 0.00 N ATOM 990 CA VAL A 59 3.864 -1.146 -1.720 1.00 0.00 C ATOM 991 C VAL A 59 4.347 -0.931 -3.150 1.00 0.00 C ATOM 992 O VAL A 59 3.759 -0.157 -3.906 1.00 0.00 O ATOM 993 CB VAL A 59 4.550 -0.121 -0.796 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.144 1.296 -1.172 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.219 -0.409 0.661 1.00 0.00 C ATOM 0 H VAL A 59 4.818 -2.595 -0.543 1.00 0.00 H new ATOM 0 HA VAL A 59 2.785 -0.995 -1.674 1.00 0.00 H new ATOM 0 HB VAL A 59 5.629 -0.210 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.639 2.005 -0.508 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.438 1.498 -2.202 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.063 1.403 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.712 0.325 1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.140 -0.350 0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.567 -1.408 0.922 1.00 0.00 H new ATOM 1005 N GLU A 60 5.419 -1.627 -3.516 1.00 0.00 N ATOM 1006 CA GLU A 60 5.979 -1.519 -4.857 1.00 0.00 C ATOM 1007 C GLU A 60 4.993 -2.043 -5.895 1.00 0.00 C ATOM 1008 O GLU A 60 4.731 -1.389 -6.905 1.00 0.00 O ATOM 1009 CB GLU A 60 7.294 -2.295 -4.949 1.00 0.00 C ATOM 1010 CG GLU A 60 8.515 -1.472 -4.572 1.00 0.00 C ATOM 1011 CD GLU A 60 9.201 -0.860 -5.777 1.00 0.00 C ATOM 1012 OE1 GLU A 60 8.512 -0.609 -6.789 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.427 -0.633 -5.711 1.00 0.00 O ATOM 0 H GLU A 60 5.917 -2.272 -2.902 1.00 0.00 H new ATOM 0 HA GLU A 60 6.174 -0.466 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.238 -3.166 -4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.417 -2.666 -5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.216 -0.679 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.224 -2.104 -4.037 1.00 0.00 H new ATOM 1020 N LYS A 61 4.445 -3.226 -5.635 1.00 0.00 N ATOM 1021 CA LYS A 61 3.483 -3.839 -6.541 1.00 0.00 C ATOM 1022 C LYS A 61 2.126 -3.152 -6.433 1.00 0.00 C ATOM 1023 O LYS A 61 1.385 -3.060 -7.411 1.00 0.00 O ATOM 1024 CB LYS A 61 3.341 -5.332 -6.235 1.00 0.00 C ATOM 1025 CG LYS A 61 4.250 -6.213 -7.075 1.00 0.00 C ATOM 1026 CD LYS A 61 5.713 -6.000 -6.723 1.00 0.00 C ATOM 1027 CE LYS A 61 6.525 -7.270 -6.921 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.163 -7.317 -8.266 1.00 0.00 N ATOM 0 H LYS A 61 4.652 -3.779 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 61 3.851 -3.720 -7.560 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.558 -5.501 -5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.306 -5.631 -6.399 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.987 -7.260 -6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.094 -5.996 -8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.125 -5.203 -7.342 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.795 -5.673 -5.687 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.295 -7.332 -6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.878 -8.138 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.707 -8.198 -8.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.427 -7.283 -9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.800 -6.503 -8.377 1.00 0.00 H new ATOM 1042 N VAL A 62 1.809 -2.667 -5.237 1.00 0.00 N ATOM 1043 CA VAL A 62 0.543 -1.985 -4.999 1.00 0.00 C ATOM 1044 C VAL A 62 0.559 -0.584 -5.607 1.00 0.00 C ATOM 1045 O VAL A 62 -0.473 -0.074 -6.037 1.00 0.00 O ATOM 1046 CB VAL A 62 0.224 -1.896 -3.489 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.789 -0.794 -3.203 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.286 -3.235 -2.977 1.00 0.00 C ATOM 0 H VAL A 62 2.412 -2.734 -4.417 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.238 -2.573 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 62 1.146 -1.647 -2.963 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.993 -0.756 -2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.386 0.165 -3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.714 -1.001 -3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.507 -3.157 -1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.193 -3.509 -3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.475 -3.999 -3.135 1.00 0.00 H new ATOM 1058 N PHE A 63 1.731 0.036 -5.635 1.00 0.00 N ATOM 1059 CA PHE A 63 1.866 1.376 -6.190 1.00 0.00 C ATOM 1060 C PHE A 63 1.716 1.352 -7.709 1.00 0.00 C ATOM 1061 O PHE A 63 1.095 2.239 -8.296 1.00 0.00 O ATOM 1062 CB PHE A 63 3.220 1.976 -5.805 1.00 0.00 C ATOM 1063 CG PHE A 63 3.359 3.427 -6.164 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.591 4.389 -5.527 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.259 3.830 -7.139 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.719 5.725 -5.855 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.389 5.165 -7.471 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.618 6.114 -6.828 1.00 0.00 C ATOM 0 H PHE A 63 2.599 -0.366 -5.281 1.00 0.00 H new ATOM 0 HA PHE A 63 1.072 1.998 -5.775 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.367 1.860 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.011 1.411 -6.298 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.885 4.091 -4.766 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.865 3.092 -7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.116 6.465 -5.350 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.093 5.466 -8.233 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.718 7.158 -7.086 1.00 0.00 H new ATOM 1078 N SER A 64 2.289 0.333 -8.340 1.00 0.00 N ATOM 1079 CA SER A 64 2.221 0.191 -9.790 1.00 0.00 C ATOM 1080 C SER A 64 0.840 -0.278 -10.239 1.00 0.00 C ATOM 1081 O SER A 64 0.377 0.079 -11.323 1.00 0.00 O ATOM 1082 CB SER A 64 3.288 -0.792 -10.276 1.00 0.00 C ATOM 1083 OG SER A 64 4.492 -0.641 -9.545 1.00 0.00 O ATOM 0 H SER A 64 2.807 -0.409 -7.869 1.00 0.00 H new ATOM 0 HA SER A 64 2.406 1.171 -10.230 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.921 -1.813 -10.171 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.480 -0.630 -11.337 1.00 0.00 H new ATOM 0 HG SER A 64 4.414 -1.107 -8.686 1.00 0.00 H new ATOM 1089 N ILE A 65 0.194 -1.090 -9.409 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.126 -1.620 -9.732 1.00 0.00 C ATOM 1091 C ILE A 65 -2.218 -0.569 -9.545 1.00 0.00 C ATOM 1092 O ILE A 65 -3.097 -0.426 -10.393 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.451 -2.867 -8.882 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.618 -3.643 -9.495 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.764 -2.480 -7.443 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.851 -4.992 -8.850 1.00 0.00 C ATOM 0 H ILE A 65 0.563 -1.395 -8.508 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.102 -1.907 -10.783 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.571 -3.511 -8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.526 -3.046 -9.409 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.430 -3.786 -10.559 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.989 -3.377 -6.866 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.902 -1.975 -7.007 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.624 -1.811 -7.425 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.693 -5.486 -9.334 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.958 -5.607 -8.959 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.070 -4.856 -7.791 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.161 0.163 -8.439 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.156 1.195 -8.160 1.00 0.00 C ATOM 1110 C ILE A 66 -3.272 2.176 -9.321 1.00 0.00 C ATOM 1111 O ILE A 66 -4.353 2.682 -9.615 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.821 1.984 -6.880 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.430 2.609 -6.989 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.909 1.084 -5.657 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.059 3.456 -5.793 1.00 0.00 C ATOM 0 H ILE A 66 -1.441 0.063 -7.723 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.105 0.677 -8.020 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.552 2.785 -6.767 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.691 1.816 -7.107 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.385 3.223 -7.888 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.669 1.660 -4.763 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.920 0.685 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.202 0.261 -5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.060 3.869 -5.935 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.776 4.270 -5.687 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.072 2.841 -4.893 1.00 0.00 H new ATOM 1127 N SER A 67 -2.148 2.446 -9.974 1.00 0.00 N ATOM 1128 CA SER A 67 -2.122 3.373 -11.099 1.00 0.00 C ATOM 1129 C SER A 67 -2.725 2.743 -12.351 1.00 0.00 C ATOM 1130 O SER A 67 -3.533 3.362 -13.040 1.00 0.00 O ATOM 1131 CB SER A 67 -0.685 3.818 -11.381 1.00 0.00 C ATOM 1132 OG SER A 67 0.139 3.636 -10.244 1.00 0.00 O ATOM 0 H SER A 67 -1.243 2.036 -9.744 1.00 0.00 H new ATOM 0 HA SER A 67 -2.724 4.241 -10.832 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.283 3.249 -12.220 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.677 4.868 -11.675 1.00 0.00 H new ATOM 0 HG SER A 67 1.052 3.926 -10.452 1.00 0.00 H new ATOM 1138 N SER A 68 -2.317 1.514 -12.649 1.00 0.00 N ATOM 1139 CA SER A 68 -2.808 0.809 -13.829 1.00 0.00 C ATOM 1140 C SER A 68 -4.244 0.318 -13.644 1.00 0.00 C ATOM 1141 O SER A 68 -5.097 0.535 -14.504 1.00 0.00 O ATOM 1142 CB SER A 68 -1.896 -0.376 -14.153 1.00 0.00 C ATOM 1143 OG SER A 68 -0.855 0.008 -15.034 1.00 0.00 O ATOM 0 H SER A 68 -1.648 0.985 -12.090 1.00 0.00 H new ATOM 0 HA SER A 68 -2.800 1.517 -14.658 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.469 -0.773 -13.232 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.482 -1.177 -14.604 1.00 0.00 H new ATOM 0 HG SER A 68 -0.285 -0.766 -15.224 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.499 -0.360 -12.531 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.827 -0.899 -12.251 1.00 0.00 C ATOM 1151 C GLU A 69 -6.867 0.206 -12.076 1.00 0.00 C ATOM 1152 O GLU A 69 -7.944 0.152 -12.668 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.794 -1.782 -11.001 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.486 -3.240 -11.297 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.212 -4.192 -10.365 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -7.242 -3.786 -9.787 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -5.749 -5.341 -10.213 1.00 0.00 O ATOM 0 H GLU A 69 -3.805 -0.550 -11.808 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.118 -1.500 -13.113 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -5.045 -1.393 -10.311 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.757 -1.718 -10.495 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.764 -3.464 -12.327 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.412 -3.405 -11.213 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.549 1.200 -11.251 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.473 2.302 -10.997 1.00 0.00 C ATOM 1166 C LYS A 70 -7.436 3.335 -12.119 1.00 0.00 C ATOM 1167 O LYS A 70 -8.472 3.870 -12.514 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.150 2.975 -9.661 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.819 1.995 -8.547 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.002 1.096 -8.223 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.688 1.519 -6.933 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.019 0.874 -6.774 1.00 0.00 N ATOM 0 H LYS A 70 -5.663 1.265 -10.749 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.478 1.882 -10.955 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.307 3.652 -9.800 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.001 3.584 -9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.966 1.383 -8.841 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.524 2.545 -7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.718 1.126 -9.044 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.662 0.064 -8.134 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.056 1.260 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.806 2.603 -6.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.453 1.189 -5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.632 1.141 -7.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -9.904 -0.160 -6.757 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.240 3.616 -12.629 1.00 0.00 N ATOM 1187 CA GLU A 71 -6.079 4.592 -13.702 1.00 0.00 C ATOM 1188 C GLU A 71 -6.426 5.995 -13.211 1.00 0.00 C ATOM 1189 O GLU A 71 -7.492 6.528 -13.521 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.957 4.219 -14.901 1.00 0.00 C ATOM 1191 CG GLU A 71 -6.165 3.756 -16.112 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.501 4.903 -16.848 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -5.178 5.918 -16.196 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -5.308 4.789 -18.077 1.00 0.00 O ATOM 0 H GLU A 71 -5.371 3.183 -12.317 1.00 0.00 H new ATOM 0 HA GLU A 71 -5.035 4.584 -14.016 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.647 3.429 -14.604 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.562 5.082 -15.181 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.403 3.045 -15.793 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -6.829 3.227 -16.795 1.00 0.00 H new