USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0282 USER MOD Single : A 16 GLN : amide:sc= -0.788 X(o=-0.79,f=-0.51) USER MOD Single : A 18 GLN : amide:sc= -1.49 K(o=-1.5,f=-2.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000904 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -2.05 F(o=-3.1!,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.0382 K(o=0.038,f=-2.5!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.187 -2.924 -3.869 1.00 0.00 N ATOM 191 CA THR A 15 12.817 -1.836 -4.604 1.00 0.00 C ATOM 192 C THR A 15 11.779 -0.991 -5.335 1.00 0.00 C ATOM 193 O THR A 15 10.704 -1.479 -5.683 1.00 0.00 O ATOM 194 CB THR A 15 13.841 -2.366 -5.625 1.00 0.00 C ATOM 195 OG1 THR A 15 14.402 -1.278 -6.369 1.00 0.00 O ATOM 196 CG2 THR A 15 13.191 -3.357 -6.579 1.00 0.00 C ATOM 0 HA THR A 15 13.333 -1.217 -3.870 1.00 0.00 H new ATOM 0 HB THR A 15 14.633 -2.877 -5.078 1.00 0.00 H new ATOM 0 HG1 THR A 15 15.053 -1.624 -7.014 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.934 -3.718 -7.291 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.792 -4.199 -6.013 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.381 -2.866 -7.118 1.00 0.00 H new ATOM 204 N GLN A 16 12.108 0.276 -5.564 1.00 0.00 N ATOM 205 CA GLN A 16 11.202 1.186 -6.253 1.00 0.00 C ATOM 206 C GLN A 16 10.608 0.528 -7.494 1.00 0.00 C ATOM 207 O GLN A 16 9.429 0.709 -7.798 1.00 0.00 O ATOM 208 CB GLN A 16 11.936 2.470 -6.646 1.00 0.00 C ATOM 209 CG GLN A 16 11.011 3.584 -7.106 1.00 0.00 C ATOM 210 CD GLN A 16 10.722 3.527 -8.593 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.567 3.568 -9.015 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.775 3.432 -9.397 1.00 0.00 N ATOM 0 H GLN A 16 12.994 0.695 -5.283 1.00 0.00 H new ATOM 0 HA GLN A 16 10.389 1.434 -5.570 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.518 2.821 -5.794 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.644 2.244 -7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.073 3.522 -6.555 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.460 4.547 -6.864 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.716 3.401 -9.004 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.643 3.390 -10.408 1.00 0.00 H new ATOM 221 N GLU A 17 11.431 -0.235 -8.206 1.00 0.00 N ATOM 222 CA GLU A 17 10.986 -0.920 -9.413 1.00 0.00 C ATOM 223 C GLU A 17 9.809 -1.842 -9.113 1.00 0.00 C ATOM 224 O GLU A 17 8.903 -1.996 -9.933 1.00 0.00 O ATOM 225 CB GLU A 17 12.135 -1.723 -10.025 1.00 0.00 C ATOM 226 CG GLU A 17 13.002 -0.919 -10.979 1.00 0.00 C ATOM 227 CD GLU A 17 13.947 -1.789 -11.784 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.835 -2.420 -11.174 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.799 -1.840 -13.023 1.00 0.00 O ATOM 0 H GLU A 17 12.410 -0.394 -7.967 1.00 0.00 H new ATOM 0 HA GLU A 17 10.660 -0.165 -10.128 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.760 -2.115 -9.223 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.724 -2.581 -10.557 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.362 -0.358 -11.660 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.580 -0.190 -10.411 1.00 0.00 H new ATOM 236 N GLN A 18 9.829 -2.454 -7.933 1.00 0.00 N ATOM 237 CA GLN A 18 8.764 -3.362 -7.525 1.00 0.00 C ATOM 238 C GLN A 18 7.625 -2.600 -6.856 1.00 0.00 C ATOM 239 O GLN A 18 6.453 -2.919 -7.054 1.00 0.00 O ATOM 240 CB GLN A 18 9.310 -4.427 -6.572 1.00 0.00 C ATOM 241 CG GLN A 18 10.427 -5.265 -7.173 1.00 0.00 C ATOM 242 CD GLN A 18 11.113 -6.144 -6.146 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.452 -5.693 -5.051 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.323 -7.409 -6.493 1.00 0.00 N ATOM 0 H GLN A 18 10.571 -2.337 -7.243 1.00 0.00 H new ATOM 0 HA GLN A 18 8.375 -3.850 -8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.678 -3.940 -5.669 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.495 -5.085 -6.270 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.020 -5.891 -7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.164 -4.606 -7.632 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.026 -7.742 -7.410 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.781 -8.047 -5.842 1.00 0.00 H new ATOM 253 N ILE A 19 7.978 -1.593 -6.064 1.00 0.00 N ATOM 254 CA ILE A 19 6.984 -0.786 -5.367 1.00 0.00 C ATOM 255 C ILE A 19 6.030 -0.118 -6.351 1.00 0.00 C ATOM 256 O ILE A 19 4.843 0.039 -6.068 1.00 0.00 O ATOM 257 CB ILE A 19 7.649 0.297 -4.498 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.504 -0.348 -3.405 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.594 1.206 -3.885 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.138 0.652 -2.464 1.00 0.00 C ATOM 0 H ILE A 19 8.944 -1.317 -5.889 1.00 0.00 H new ATOM 0 HA ILE A 19 6.422 -1.463 -4.723 1.00 0.00 H new ATOM 0 HB ILE A 19 8.298 0.901 -5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.884 -1.035 -2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.289 -0.943 -3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.080 1.966 -3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.024 1.688 -4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.922 0.615 -3.263 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.729 0.124 -1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.784 1.324 -3.029 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.358 1.230 -1.968 1.00 0.00 H new ATOM 272 N GLU A 20 6.558 0.270 -7.508 1.00 0.00 N ATOM 273 CA GLU A 20 5.752 0.921 -8.534 1.00 0.00 C ATOM 274 C GLU A 20 4.670 -0.021 -9.053 1.00 0.00 C ATOM 275 O GLU A 20 3.544 0.397 -9.321 1.00 0.00 O ATOM 276 CB GLU A 20 6.637 1.385 -9.692 1.00 0.00 C ATOM 277 CG GLU A 20 7.488 0.278 -10.289 1.00 0.00 C ATOM 278 CD GLU A 20 7.983 0.610 -11.684 1.00 0.00 C ATOM 279 OE1 GLU A 20 7.136 0.826 -12.577 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.214 0.656 -11.883 1.00 0.00 O ATOM 0 H GLU A 20 7.539 0.145 -7.758 1.00 0.00 H new ATOM 0 HA GLU A 20 5.270 1.789 -8.085 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.006 1.808 -10.474 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.290 2.185 -9.342 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.343 0.091 -9.639 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.907 -0.643 -10.324 1.00 0.00 H new ATOM 287 N ALA A 21 5.021 -1.295 -9.195 1.00 0.00 N ATOM 288 CA ALA A 21 4.081 -2.298 -9.681 1.00 0.00 C ATOM 289 C ALA A 21 3.160 -2.775 -8.563 1.00 0.00 C ATOM 290 O ALA A 21 2.028 -3.191 -8.813 1.00 0.00 O ATOM 291 CB ALA A 21 4.831 -3.474 -10.288 1.00 0.00 C ATOM 0 H ALA A 21 5.950 -1.657 -8.980 1.00 0.00 H new ATOM 0 HA ALA A 21 3.464 -1.838 -10.453 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.117 -4.215 -10.647 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.441 -3.125 -11.121 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.473 -3.925 -9.532 1.00 0.00 H new ATOM 297 N LEU A 22 3.652 -2.713 -7.332 1.00 0.00 N ATOM 298 CA LEU A 22 2.874 -3.140 -6.174 1.00 0.00 C ATOM 299 C LEU A 22 1.845 -2.081 -5.789 1.00 0.00 C ATOM 300 O LEU A 22 0.781 -2.400 -5.261 1.00 0.00 O ATOM 301 CB LEU A 22 3.799 -3.424 -4.989 1.00 0.00 C ATOM 302 CG LEU A 22 4.605 -4.721 -5.063 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.920 -4.573 -4.314 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.798 -5.883 -4.504 1.00 0.00 C ATOM 0 H LEU A 22 4.587 -2.371 -7.109 1.00 0.00 H new ATOM 0 HA LEU A 22 2.345 -4.055 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.496 -2.592 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.197 -3.445 -4.081 1.00 0.00 H new ATOM 0 HG LEU A 22 4.827 -4.930 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.481 -5.505 -4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.504 -3.767 -4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.719 -4.340 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.387 -6.798 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.545 -5.683 -3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.882 -6.002 -5.083 1.00 0.00 H new ATOM 316 N GLU A 23 2.171 -0.821 -6.059 1.00 0.00 N ATOM 317 CA GLU A 23 1.274 0.284 -5.743 1.00 0.00 C ATOM 318 C GLU A 23 0.132 0.364 -6.752 1.00 0.00 C ATOM 319 O GLU A 23 -1.032 0.505 -6.378 1.00 0.00 O ATOM 320 CB GLU A 23 2.045 1.606 -5.721 1.00 0.00 C ATOM 321 CG GLU A 23 2.683 1.917 -4.378 1.00 0.00 C ATOM 322 CD GLU A 23 1.759 2.689 -3.457 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.407 3.838 -3.798 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.386 2.145 -2.396 1.00 0.00 O ATOM 0 H GLU A 23 3.049 -0.540 -6.496 1.00 0.00 H new ATOM 0 HA GLU A 23 0.850 0.103 -4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.822 1.576 -6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.367 2.417 -5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.976 0.985 -3.895 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.594 2.493 -4.538 1.00 0.00 H new ATOM 331 N LYS A 24 0.475 0.276 -8.032 1.00 0.00 N ATOM 332 CA LYS A 24 -0.519 0.338 -9.097 1.00 0.00 C ATOM 333 C LYS A 24 -1.570 -0.756 -8.924 1.00 0.00 C ATOM 334 O LYS A 24 -2.750 -0.541 -9.196 1.00 0.00 O ATOM 335 CB LYS A 24 0.157 0.198 -10.463 1.00 0.00 C ATOM 336 CG LYS A 24 -0.569 0.931 -11.577 1.00 0.00 C ATOM 337 CD LYS A 24 -0.022 0.550 -12.943 1.00 0.00 C ATOM 338 CE LYS A 24 -0.691 1.346 -14.054 1.00 0.00 C ATOM 339 NZ LYS A 24 0.036 2.613 -14.343 1.00 0.00 N ATOM 0 H LYS A 24 1.435 0.161 -8.358 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.015 1.307 -9.041 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.177 0.576 -10.395 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.225 -0.859 -10.719 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.633 0.700 -11.533 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.470 2.007 -11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.054 0.724 -12.967 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.177 -0.515 -13.114 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.737 0.739 -14.958 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.718 1.573 -13.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.451 3.126 -15.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.058 3.203 -13.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.009 2.395 -14.639 1.00 0.00 H new ATOM 353 N GLU A 25 -1.132 -1.926 -8.470 1.00 0.00 N ATOM 354 CA GLU A 25 -2.035 -3.050 -8.261 1.00 0.00 C ATOM 355 C GLU A 25 -2.994 -2.770 -7.106 1.00 0.00 C ATOM 356 O GLU A 25 -4.124 -3.260 -7.090 1.00 0.00 O ATOM 357 CB GLU A 25 -1.240 -4.327 -7.980 1.00 0.00 C ATOM 358 CG GLU A 25 -2.113 -5.548 -7.744 1.00 0.00 C ATOM 359 CD GLU A 25 -3.112 -5.776 -8.861 1.00 0.00 C ATOM 360 OE1 GLU A 25 -2.735 -5.605 -10.039 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.272 -6.128 -8.557 1.00 0.00 O ATOM 0 H GLU A 25 -0.157 -2.119 -8.240 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.619 -3.188 -9.171 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.575 -4.523 -8.821 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.609 -4.167 -7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.479 -6.429 -7.643 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.648 -5.431 -6.802 1.00 0.00 H new ATOM 368 N PHE A 26 -2.535 -1.981 -6.141 1.00 0.00 N ATOM 369 CA PHE A 26 -3.349 -1.638 -4.982 1.00 0.00 C ATOM 370 C PHE A 26 -4.374 -0.564 -5.337 1.00 0.00 C ATOM 371 O PHE A 26 -5.510 -0.597 -4.866 1.00 0.00 O ATOM 372 CB PHE A 26 -2.462 -1.152 -3.835 1.00 0.00 C ATOM 373 CG PHE A 26 -3.219 -0.875 -2.567 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.126 0.169 -2.499 1.00 0.00 C ATOM 375 CD2 PHE A 26 -3.023 -1.661 -1.443 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.824 0.426 -1.334 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.718 -1.411 -0.275 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.619 -0.365 -0.221 1.00 0.00 C ATOM 0 H PHE A 26 -1.603 -1.567 -6.139 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.882 -2.535 -4.665 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.697 -1.902 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.945 -0.244 -4.146 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.290 0.790 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.319 -2.479 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.528 1.244 -1.294 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.557 -2.032 0.594 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.162 -0.166 0.691 1.00 0.00 H new ATOM 388 N GLU A 27 -3.963 0.387 -6.170 1.00 0.00 N ATOM 389 CA GLU A 27 -4.845 1.471 -6.586 1.00 0.00 C ATOM 390 C GLU A 27 -6.126 0.922 -7.208 1.00 0.00 C ATOM 391 O GLU A 27 -7.179 1.556 -7.148 1.00 0.00 O ATOM 392 CB GLU A 27 -4.130 2.384 -7.586 1.00 0.00 C ATOM 393 CG GLU A 27 -3.006 3.200 -6.969 1.00 0.00 C ATOM 394 CD GLU A 27 -2.319 4.101 -7.977 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.000 4.975 -8.553 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.100 3.931 -8.189 1.00 0.00 O ATOM 0 H GLU A 27 -3.026 0.429 -6.570 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.110 2.050 -5.701 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.725 1.776 -8.395 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.858 3.062 -8.031 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.406 3.808 -6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.271 2.526 -6.530 1.00 0.00 H new ATOM 403 N ARG A 28 -6.026 -0.261 -7.806 1.00 0.00 N ATOM 404 CA ARG A 28 -7.176 -0.895 -8.440 1.00 0.00 C ATOM 405 C ARG A 28 -7.907 -1.805 -7.457 1.00 0.00 C ATOM 406 O ARG A 28 -9.134 -1.782 -7.367 1.00 0.00 O ATOM 407 CB ARG A 28 -6.730 -1.701 -9.662 1.00 0.00 C ATOM 408 CG ARG A 28 -7.799 -1.819 -10.737 1.00 0.00 C ATOM 409 CD ARG A 28 -7.815 -0.596 -11.642 1.00 0.00 C ATOM 410 NE ARG A 28 -6.567 -0.447 -12.385 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.287 0.604 -13.147 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.161 1.593 -13.266 1.00 0.00 N ATOM 413 NH2 ARG A 28 -5.128 0.666 -13.792 1.00 0.00 N ATOM 0 H ARG A 28 -5.162 -0.799 -7.865 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.861 -0.110 -8.760 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.844 -1.233 -10.092 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.438 -2.701 -9.341 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.619 -2.713 -11.334 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.776 -1.940 -10.269 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.646 -0.675 -12.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.988 0.297 -11.041 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.872 -1.191 -12.315 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.052 1.548 -12.771 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.943 2.399 -13.852 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.453 -0.093 -13.702 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.913 1.473 -14.377 1.00 0.00 H new ATOM 427 N THR A 29 -7.143 -2.606 -6.720 1.00 0.00 N ATOM 428 CA THR A 29 -7.716 -3.524 -5.745 1.00 0.00 C ATOM 429 C THR A 29 -6.857 -3.601 -4.489 1.00 0.00 C ATOM 430 O THR A 29 -5.669 -3.920 -4.556 1.00 0.00 O ATOM 431 CB THR A 29 -7.875 -4.940 -6.331 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.379 -5.831 -5.331 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.546 -5.460 -6.858 1.00 0.00 C ATOM 0 H THR A 29 -6.125 -2.637 -6.781 1.00 0.00 H new ATOM 0 HA THR A 29 -8.700 -3.133 -5.485 1.00 0.00 H new ATOM 0 HB THR A 29 -8.581 -4.889 -7.160 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.478 -6.728 -5.712 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.683 -6.461 -7.267 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.180 -4.796 -7.641 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.821 -5.496 -6.045 1.00 0.00 H new ATOM 441 N HIS A 30 -7.462 -3.307 -3.343 1.00 0.00 N ATOM 442 CA HIS A 30 -6.752 -3.344 -2.071 1.00 0.00 C ATOM 443 C HIS A 30 -6.514 -4.783 -1.622 1.00 0.00 C ATOM 444 O HIS A 30 -5.731 -5.038 -0.707 1.00 0.00 O ATOM 445 CB HIS A 30 -7.538 -2.587 -1.000 1.00 0.00 C ATOM 446 CG HIS A 30 -7.731 -1.135 -1.313 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.499 -0.436 -2.449 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.217 -0.226 -0.398 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.847 0.869 -2.201 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.276 0.970 -0.957 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.444 -3.040 -3.270 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.785 -2.861 -2.210 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.514 -3.057 -0.877 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.018 -2.679 -0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.134 -0.809 -3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.505 -0.455 0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.780 1.681 -2.909 1.00 0.00 H new ATOM 459 N TYR A 31 -7.196 -5.719 -2.272 1.00 0.00 N ATOM 460 CA TYR A 31 -7.062 -7.132 -1.938 1.00 0.00 C ATOM 461 C TYR A 31 -6.911 -7.979 -3.198 1.00 0.00 C ATOM 462 O TYR A 31 -7.872 -8.558 -3.706 1.00 0.00 O ATOM 463 CB TYR A 31 -8.275 -7.606 -1.134 1.00 0.00 C ATOM 464 CG TYR A 31 -8.534 -6.786 0.110 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.720 -6.912 1.229 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.593 -5.889 0.167 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.953 -6.165 2.369 1.00 0.00 C ATOM 468 CE2 TYR A 31 -9.832 -5.138 1.302 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.011 -5.280 2.400 1.00 0.00 C ATOM 470 OH TYR A 31 -9.247 -4.535 3.532 1.00 0.00 O ATOM 0 H TYR A 31 -7.847 -5.525 -3.033 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.164 -7.251 -1.332 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.159 -7.573 -1.771 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.127 -8.647 -0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.892 -7.605 1.208 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.240 -5.777 -0.690 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.310 -6.274 3.230 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.658 -4.443 1.329 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.028 -3.961 3.389 1.00 0.00 H new ATOM 480 N PRO A 32 -5.676 -8.053 -3.715 1.00 0.00 N ATOM 481 CA PRO A 32 -5.368 -8.826 -4.922 1.00 0.00 C ATOM 482 C PRO A 32 -5.467 -10.330 -4.687 1.00 0.00 C ATOM 483 O PRO A 32 -4.635 -10.916 -3.996 1.00 0.00 O ATOM 484 CB PRO A 32 -3.925 -8.429 -5.240 1.00 0.00 C ATOM 485 CG PRO A 32 -3.350 -8.008 -3.931 1.00 0.00 C ATOM 486 CD PRO A 32 -4.485 -7.389 -3.162 1.00 0.00 C ATOM 0 HA PRO A 32 -6.069 -8.617 -5.730 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.369 -9.264 -5.666 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.889 -7.618 -5.967 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.934 -8.861 -3.395 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.539 -7.294 -4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.388 -7.566 -2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.525 -6.309 -3.305 1.00 0.00 H new ATOM 494 N ASP A 33 -6.489 -10.949 -5.269 1.00 0.00 N ATOM 495 CA ASP A 33 -6.696 -12.385 -5.124 1.00 0.00 C ATOM 496 C ASP A 33 -5.509 -13.163 -5.684 1.00 0.00 C ATOM 497 O ASP A 33 -4.506 -12.578 -6.091 1.00 0.00 O ATOM 498 CB ASP A 33 -7.982 -12.811 -5.834 1.00 0.00 C ATOM 499 CG ASP A 33 -9.226 -12.418 -5.062 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.421 -12.938 -3.943 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.006 -11.588 -5.576 1.00 0.00 O ATOM 0 H ASP A 33 -7.187 -10.478 -5.845 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.786 -12.609 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.014 -12.357 -6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.973 -13.891 -5.978 1.00 0.00 H new ATOM 506 N VAL A 34 -5.631 -14.487 -5.701 1.00 0.00 N ATOM 507 CA VAL A 34 -4.570 -15.346 -6.212 1.00 0.00 C ATOM 508 C VAL A 34 -4.265 -15.036 -7.673 1.00 0.00 C ATOM 509 O VAL A 34 -3.112 -15.070 -8.099 1.00 0.00 O ATOM 510 CB VAL A 34 -4.941 -16.835 -6.082 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.226 -17.134 -6.841 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.803 -17.714 -6.578 1.00 0.00 C ATOM 0 H VAL A 34 -6.454 -14.988 -5.367 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.684 -15.145 -5.609 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.109 -17.058 -5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.472 -18.191 -6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.038 -16.531 -6.434 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.090 -16.895 -7.896 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.083 -18.763 -6.478 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.600 -17.490 -7.625 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.909 -17.520 -5.986 1.00 0.00 H new ATOM 522 N PHE A 35 -5.309 -14.732 -8.437 1.00 0.00 N ATOM 523 CA PHE A 35 -5.155 -14.415 -9.852 1.00 0.00 C ATOM 524 C PHE A 35 -4.390 -13.107 -10.037 1.00 0.00 C ATOM 525 O PHE A 35 -3.832 -12.847 -11.101 1.00 0.00 O ATOM 526 CB PHE A 35 -6.524 -14.317 -10.527 1.00 0.00 C ATOM 527 CG PHE A 35 -7.084 -15.647 -10.944 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.339 -16.510 -11.733 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.353 -16.035 -10.548 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.850 -17.735 -12.117 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.870 -17.259 -10.930 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.117 -18.109 -11.717 1.00 0.00 C ATOM 0 H PHE A 35 -6.271 -14.698 -8.100 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.584 -15.219 -10.318 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.223 -13.836 -9.844 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.442 -13.675 -11.404 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.348 -16.221 -12.051 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.946 -15.374 -9.934 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.259 -18.399 -12.730 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.861 -17.550 -10.614 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.519 -19.065 -12.019 1.00 0.00 H new ATOM 542 N ALA A 36 -4.372 -12.288 -8.990 1.00 0.00 N ATOM 543 CA ALA A 36 -3.675 -11.008 -9.035 1.00 0.00 C ATOM 544 C ALA A 36 -2.253 -11.136 -8.496 1.00 0.00 C ATOM 545 O ALA A 36 -1.292 -10.742 -9.156 1.00 0.00 O ATOM 546 CB ALA A 36 -4.446 -9.959 -8.247 1.00 0.00 C ATOM 0 H ALA A 36 -4.831 -12.488 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.614 -10.693 -10.077 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.914 -9.009 -8.289 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.440 -9.838 -8.678 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.537 -10.278 -7.209 1.00 0.00 H new ATOM 552 N ARG A 37 -2.130 -11.691 -7.295 1.00 0.00 N ATOM 553 CA ARG A 37 -0.825 -11.870 -6.668 1.00 0.00 C ATOM 554 C ARG A 37 0.105 -12.677 -7.569 1.00 0.00 C ATOM 555 O ARG A 37 1.306 -12.415 -7.629 1.00 0.00 O ATOM 556 CB ARG A 37 -0.977 -12.570 -5.316 1.00 0.00 C ATOM 557 CG ARG A 37 -1.377 -11.634 -4.187 1.00 0.00 C ATOM 558 CD ARG A 37 -0.856 -12.126 -2.845 1.00 0.00 C ATOM 559 NE ARG A 37 -1.657 -13.226 -2.317 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.901 -13.083 -1.876 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.485 -11.893 -1.901 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.566 -14.134 -1.411 1.00 0.00 N ATOM 0 H ARG A 37 -2.916 -12.024 -6.737 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.386 -10.884 -6.512 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.725 -13.357 -5.406 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.035 -13.054 -5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.988 -10.635 -4.386 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.463 -11.551 -4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.179 -12.451 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.857 -11.302 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.238 -14.155 -2.285 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.978 -11.084 -2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.441 -11.787 -1.561 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.121 -15.052 -1.393 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.522 -14.024 -1.072 1.00 0.00 H new ATOM 576 N GLU A 38 -0.459 -13.658 -8.265 1.00 0.00 N ATOM 577 CA GLU A 38 0.322 -14.504 -9.161 1.00 0.00 C ATOM 578 C GLU A 38 0.851 -13.699 -10.346 1.00 0.00 C ATOM 579 O GLU A 38 2.056 -13.651 -10.588 1.00 0.00 O ATOM 580 CB GLU A 38 -0.528 -15.673 -9.665 1.00 0.00 C ATOM 581 CG GLU A 38 -0.701 -16.783 -8.641 1.00 0.00 C ATOM 582 CD GLU A 38 -1.288 -18.045 -9.244 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.094 -17.931 -10.191 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.942 -19.146 -8.769 1.00 0.00 O ATOM 0 H GLU A 38 -1.452 -13.887 -8.226 1.00 0.00 H new ATOM 0 HA GLU A 38 1.171 -14.896 -8.601 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.510 -15.299 -9.954 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.068 -16.086 -10.563 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.266 -17.014 -8.194 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.349 -16.433 -7.837 1.00 0.00 H new ATOM 591 N ARG A 39 -0.061 -13.069 -11.080 1.00 0.00 N ATOM 592 CA ARG A 39 0.312 -12.269 -12.240 1.00 0.00 C ATOM 593 C ARG A 39 1.359 -11.224 -11.864 1.00 0.00 C ATOM 594 O ARG A 39 2.330 -11.013 -12.593 1.00 0.00 O ATOM 595 CB ARG A 39 -0.920 -11.582 -12.831 1.00 0.00 C ATOM 596 CG ARG A 39 -1.623 -12.405 -13.898 1.00 0.00 C ATOM 597 CD ARG A 39 -0.835 -12.422 -15.198 1.00 0.00 C ATOM 598 NE ARG A 39 -1.333 -13.430 -16.128 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.951 -13.513 -17.397 1.00 0.00 C ATOM 600 NH1 ARG A 39 -0.070 -12.651 -17.885 1.00 0.00 N ATOM 601 NH2 ARG A 39 -1.450 -14.461 -18.181 1.00 0.00 N ATOM 0 H ARG A 39 -1.063 -13.097 -10.892 1.00 0.00 H new ATOM 0 HA ARG A 39 0.740 -12.936 -12.988 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.625 -11.365 -12.028 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.621 -10.625 -13.260 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.759 -13.426 -13.541 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.617 -11.995 -14.079 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.888 -11.439 -15.667 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.216 -12.616 -14.982 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.012 -14.109 -15.784 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.316 -11.922 -17.285 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.222 -12.717 -18.860 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.127 -15.126 -17.809 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.156 -14.524 -19.156 1.00 0.00 H new ATOM 615 N LEU A 40 1.154 -10.572 -10.724 1.00 0.00 N ATOM 616 CA LEU A 40 2.080 -9.548 -10.252 1.00 0.00 C ATOM 617 C LEU A 40 3.400 -10.171 -9.807 1.00 0.00 C ATOM 618 O LEU A 40 4.472 -9.617 -10.051 1.00 0.00 O ATOM 619 CB LEU A 40 1.457 -8.765 -9.096 1.00 0.00 C ATOM 620 CG LEU A 40 1.944 -7.325 -8.921 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.095 -6.371 -9.746 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.921 -6.929 -7.452 1.00 0.00 C ATOM 0 H LEU A 40 0.356 -10.734 -10.110 1.00 0.00 H new ATOM 0 HA LEU A 40 2.282 -8.866 -11.078 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.376 -8.747 -9.236 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.650 -9.308 -8.170 1.00 0.00 H new ATOM 0 HG LEU A 40 2.972 -7.263 -9.277 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.456 -5.352 -9.609 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.163 -6.642 -10.800 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.056 -6.435 -9.421 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.271 -5.902 -7.347 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.903 -7.007 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.573 -7.594 -6.886 1.00 0.00 H new ATOM 634 N ALA A 41 3.314 -11.326 -9.155 1.00 0.00 N ATOM 635 CA ALA A 41 4.501 -12.025 -8.680 1.00 0.00 C ATOM 636 C ALA A 41 5.574 -12.082 -9.763 1.00 0.00 C ATOM 637 O ALA A 41 6.765 -11.981 -9.474 1.00 0.00 O ATOM 638 CB ALA A 41 4.137 -13.429 -8.220 1.00 0.00 C ATOM 0 H ALA A 41 2.434 -11.797 -8.944 1.00 0.00 H new ATOM 0 HA ALA A 41 4.906 -11.471 -7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.033 -13.940 -7.868 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.411 -13.369 -7.409 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.706 -13.985 -9.053 1.00 0.00 H new ATOM 644 N ALA A 42 5.143 -12.246 -11.009 1.00 0.00 N ATOM 645 CA ALA A 42 6.067 -12.315 -12.134 1.00 0.00 C ATOM 646 C ALA A 42 6.298 -10.935 -12.741 1.00 0.00 C ATOM 647 O ALA A 42 7.256 -10.725 -13.485 1.00 0.00 O ATOM 648 CB ALA A 42 5.542 -13.276 -13.189 1.00 0.00 C ATOM 0 H ALA A 42 4.160 -12.334 -11.265 1.00 0.00 H new ATOM 0 HA ALA A 42 7.023 -12.685 -11.764 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.242 -13.318 -14.024 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.435 -14.270 -12.755 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.572 -12.930 -13.546 1.00 0.00 H new ATOM 654 N LYS A 43 5.414 -9.997 -12.418 1.00 0.00 N ATOM 655 CA LYS A 43 5.522 -8.636 -12.931 1.00 0.00 C ATOM 656 C LYS A 43 6.645 -7.878 -12.231 1.00 0.00 C ATOM 657 O LYS A 43 7.224 -6.949 -12.794 1.00 0.00 O ATOM 658 CB LYS A 43 4.197 -7.893 -12.742 1.00 0.00 C ATOM 659 CG LYS A 43 4.235 -6.452 -13.222 1.00 0.00 C ATOM 660 CD LYS A 43 2.854 -5.963 -13.628 1.00 0.00 C ATOM 661 CE LYS A 43 2.770 -4.445 -13.599 1.00 0.00 C ATOM 662 NZ LYS A 43 3.512 -3.827 -14.733 1.00 0.00 N ATOM 0 H LYS A 43 4.615 -10.154 -11.804 1.00 0.00 H new ATOM 0 HA LYS A 43 5.753 -8.692 -13.995 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.412 -8.425 -13.278 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.929 -7.909 -11.686 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.630 -5.814 -12.431 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.916 -6.367 -14.069 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.620 -6.322 -14.630 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.106 -6.383 -12.956 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.725 -4.138 -13.639 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.175 -4.077 -12.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.431 -2.792 -14.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.514 -4.099 -14.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.110 -4.158 -15.633 1.00 0.00 H new ATOM 676 N ILE A 44 6.950 -8.282 -11.003 1.00 0.00 N ATOM 677 CA ILE A 44 8.007 -7.644 -10.229 1.00 0.00 C ATOM 678 C ILE A 44 9.029 -8.666 -9.744 1.00 0.00 C ATOM 679 O ILE A 44 10.030 -8.311 -9.121 1.00 0.00 O ATOM 680 CB ILE A 44 7.437 -6.889 -9.012 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.322 -7.706 -8.355 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.921 -5.521 -9.432 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.656 -6.996 -7.197 1.00 0.00 C ATOM 0 H ILE A 44 6.480 -9.049 -10.522 1.00 0.00 H new ATOM 0 HA ILE A 44 8.496 -6.932 -10.893 1.00 0.00 H new ATOM 0 HB ILE A 44 8.236 -6.747 -8.284 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.569 -7.947 -9.105 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.734 -8.651 -8.003 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.522 -5.000 -8.562 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.738 -4.940 -9.860 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.133 -5.642 -10.176 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.876 -7.633 -6.780 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.398 -6.779 -6.428 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.214 -6.064 -7.548 1.00 0.00 H new ATOM 695 N ASP A 45 8.771 -9.936 -10.036 1.00 0.00 N ATOM 696 CA ASP A 45 9.671 -11.010 -9.633 1.00 0.00 C ATOM 697 C ASP A 45 9.624 -11.221 -8.123 1.00 0.00 C ATOM 698 O ASP A 45 10.656 -11.428 -7.482 1.00 0.00 O ATOM 699 CB ASP A 45 11.102 -10.699 -10.073 1.00 0.00 C ATOM 700 CG ASP A 45 11.941 -11.951 -10.244 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.358 -13.027 -10.496 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.181 -11.854 -10.126 1.00 0.00 O ATOM 0 H ASP A 45 7.947 -10.247 -10.550 1.00 0.00 H new ATOM 0 HA ASP A 45 9.342 -11.928 -10.120 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.078 -10.150 -11.014 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.572 -10.048 -9.336 1.00 0.00 H new ATOM 707 N LEU A 46 8.423 -11.166 -7.559 1.00 0.00 N ATOM 708 CA LEU A 46 8.241 -11.348 -6.124 1.00 0.00 C ATOM 709 C LEU A 46 7.349 -12.552 -5.837 1.00 0.00 C ATOM 710 O LEU A 46 6.431 -12.870 -6.594 1.00 0.00 O ATOM 711 CB LEU A 46 7.634 -10.089 -5.502 1.00 0.00 C ATOM 712 CG LEU A 46 8.614 -8.960 -5.181 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.862 -7.687 -4.825 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.546 -9.367 -4.050 1.00 0.00 C ATOM 0 H LEU A 46 7.559 -10.997 -8.075 1.00 0.00 H new ATOM 0 HA LEU A 46 9.219 -11.529 -5.679 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.875 -9.702 -6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.123 -10.373 -4.582 1.00 0.00 H new ATOM 0 HG LEU A 46 9.217 -8.765 -6.068 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.575 -6.894 -4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.238 -7.385 -5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.233 -7.868 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.236 -8.551 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.960 -9.590 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.111 -10.252 -4.344 1.00 0.00 H new ATOM 726 N PRO A 47 7.622 -13.237 -4.717 1.00 0.00 N ATOM 727 CA PRO A 47 6.854 -14.415 -4.303 1.00 0.00 C ATOM 728 C PRO A 47 5.440 -14.058 -3.856 1.00 0.00 C ATOM 729 O PRO A 47 5.241 -13.104 -3.104 1.00 0.00 O ATOM 730 CB PRO A 47 7.662 -14.970 -3.126 1.00 0.00 C ATOM 731 CG PRO A 47 8.400 -13.795 -2.587 1.00 0.00 C ATOM 732 CD PRO A 47 8.702 -12.915 -3.769 1.00 0.00 C ATOM 0 HA PRO A 47 6.723 -15.124 -5.121 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.011 -15.409 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.347 -15.753 -3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.800 -13.263 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.318 -14.106 -2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.696 -11.860 -3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.684 -13.130 -4.190 1.00 0.00 H new ATOM 740 N GLU A 48 4.463 -14.829 -4.323 1.00 0.00 N ATOM 741 CA GLU A 48 3.068 -14.591 -3.971 1.00 0.00 C ATOM 742 C GLU A 48 2.919 -14.353 -2.471 1.00 0.00 C ATOM 743 O GLU A 48 1.934 -13.770 -2.019 1.00 0.00 O ATOM 744 CB GLU A 48 2.202 -15.777 -4.398 1.00 0.00 C ATOM 745 CG GLU A 48 0.756 -15.406 -4.680 1.00 0.00 C ATOM 746 CD GLU A 48 -0.168 -16.607 -4.666 1.00 0.00 C ATOM 747 OE1 GLU A 48 -0.047 -17.458 -5.573 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.013 -16.697 -3.752 1.00 0.00 O ATOM 0 H GLU A 48 4.612 -15.623 -4.946 1.00 0.00 H new ATOM 0 HA GLU A 48 2.734 -13.698 -4.499 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.633 -16.228 -5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.228 -16.535 -3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.419 -14.684 -3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.694 -14.916 -5.651 1.00 0.00 H new ATOM 755 N ALA A 49 3.905 -14.809 -1.705 1.00 0.00 N ATOM 756 CA ALA A 49 3.884 -14.645 -0.257 1.00 0.00 C ATOM 757 C ALA A 49 4.263 -13.221 0.140 1.00 0.00 C ATOM 758 O ALA A 49 3.695 -12.655 1.075 1.00 0.00 O ATOM 759 CB ALA A 49 4.823 -15.644 0.402 1.00 0.00 C ATOM 0 H ALA A 49 4.728 -15.294 -2.063 1.00 0.00 H new ATOM 0 HA ALA A 49 2.868 -14.834 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.797 -15.509 1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.508 -16.658 0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.839 -15.482 0.041 1.00 0.00 H new ATOM 765 N ARG A 50 5.225 -12.648 -0.575 1.00 0.00 N ATOM 766 CA ARG A 50 5.680 -11.292 -0.297 1.00 0.00 C ATOM 767 C ARG A 50 4.551 -10.286 -0.505 1.00 0.00 C ATOM 768 O ARG A 50 4.214 -9.520 0.398 1.00 0.00 O ATOM 769 CB ARG A 50 6.868 -10.935 -1.194 1.00 0.00 C ATOM 770 CG ARG A 50 8.215 -11.285 -0.585 1.00 0.00 C ATOM 771 CD ARG A 50 8.714 -10.183 0.337 1.00 0.00 C ATOM 772 NE ARG A 50 9.744 -10.661 1.254 1.00 0.00 N ATOM 773 CZ ARG A 50 10.264 -9.920 2.227 1.00 0.00 C ATOM 774 NH1 ARG A 50 9.851 -8.673 2.408 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.198 -10.426 3.021 1.00 0.00 N ATOM 0 H ARG A 50 5.705 -13.103 -1.352 1.00 0.00 H new ATOM 0 HA ARG A 50 5.995 -11.248 0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.763 -11.455 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.842 -9.867 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.132 -12.218 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.942 -11.453 -1.380 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.113 -9.363 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.877 -9.782 0.909 1.00 0.00 H new ATOM 0 HE ARG A 50 10.083 -11.616 1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.133 -8.280 1.800 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.252 -8.106 3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.518 -11.385 2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.596 -9.856 3.767 1.00 0.00 H new ATOM 789 N ILE A 51 3.973 -10.293 -1.702 1.00 0.00 N ATOM 790 CA ILE A 51 2.883 -9.382 -2.028 1.00 0.00 C ATOM 791 C ILE A 51 1.872 -9.304 -0.888 1.00 0.00 C ATOM 792 O ILE A 51 1.462 -8.216 -0.484 1.00 0.00 O ATOM 793 CB ILE A 51 2.155 -9.814 -3.314 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.105 -9.743 -4.512 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.932 -8.940 -3.550 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.708 -10.653 -5.653 1.00 0.00 C ATOM 0 H ILE A 51 4.241 -10.919 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 51 3.329 -8.400 -2.184 1.00 0.00 H new ATOM 0 HB ILE A 51 1.823 -10.846 -3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.144 -8.716 -4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.111 -10.004 -4.183 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.428 -9.258 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.248 -9.035 -2.706 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.242 -7.900 -3.650 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.426 -10.550 -6.467 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.697 -11.687 -5.307 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.715 -10.379 -6.008 1.00 0.00 H new ATOM 808 N GLN A 52 1.477 -10.463 -0.373 1.00 0.00 N ATOM 809 CA GLN A 52 0.516 -10.526 0.722 1.00 0.00 C ATOM 810 C GLN A 52 0.911 -9.575 1.847 1.00 0.00 C ATOM 811 O GLN A 52 0.081 -8.827 2.362 1.00 0.00 O ATOM 812 CB GLN A 52 0.412 -11.954 1.257 1.00 0.00 C ATOM 813 CG GLN A 52 0.577 -13.019 0.184 1.00 0.00 C ATOM 814 CD GLN A 52 -0.198 -14.285 0.495 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.014 -14.317 1.418 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.052 -15.337 -0.276 1.00 0.00 N ATOM 0 H GLN A 52 1.808 -11.372 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.457 -10.220 0.337 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.172 -12.102 2.024 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.557 -12.083 1.739 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.244 -12.619 -0.774 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.634 -13.262 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.736 -15.266 -1.029 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.440 -16.216 -0.115 1.00 0.00 H new ATOM 825 N VAL A 53 2.185 -9.612 2.225 1.00 0.00 N ATOM 826 CA VAL A 53 2.691 -8.754 3.290 1.00 0.00 C ATOM 827 C VAL A 53 2.653 -7.286 2.879 1.00 0.00 C ATOM 828 O VAL A 53 1.964 -6.476 3.498 1.00 0.00 O ATOM 829 CB VAL A 53 4.134 -9.129 3.676 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.571 -8.367 4.918 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.254 -10.630 3.892 1.00 0.00 C ATOM 0 H VAL A 53 2.885 -10.227 1.810 1.00 0.00 H new ATOM 0 HA VAL A 53 2.041 -8.904 4.152 1.00 0.00 H new ATOM 0 HB VAL A 53 4.795 -8.848 2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.593 -8.645 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.525 -7.296 4.723 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.908 -8.613 5.748 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.280 -10.878 4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.582 -10.937 4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.986 -11.152 2.974 1.00 0.00 H new ATOM 841 N TRP A 54 3.396 -6.952 1.829 1.00 0.00 N ATOM 842 CA TRP A 54 3.446 -5.581 1.335 1.00 0.00 C ATOM 843 C TRP A 54 2.053 -4.964 1.300 1.00 0.00 C ATOM 844 O TRP A 54 1.865 -3.809 1.686 1.00 0.00 O ATOM 845 CB TRP A 54 4.068 -5.545 -0.062 1.00 0.00 C ATOM 846 CG TRP A 54 4.322 -4.155 -0.563 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.498 -3.463 -0.499 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.379 -3.288 -1.202 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.342 -2.218 -1.060 1.00 0.00 N ATOM 850 CE2 TRP A 54 4.052 -2.086 -1.500 1.00 0.00 C ATOM 851 CE3 TRP A 54 2.032 -3.410 -1.555 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.421 -1.017 -2.130 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.407 -2.349 -2.180 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.102 -1.165 -2.464 1.00 0.00 C ATOM 0 H TRP A 54 3.971 -7.611 1.304 1.00 0.00 H new ATOM 0 HA TRP A 54 4.064 -4.997 2.017 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.008 -6.096 -0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.407 -6.060 -0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.415 -3.839 -0.071 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.070 -1.507 -1.136 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.489 -4.319 -1.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.954 -0.103 -2.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.366 -2.433 -2.455 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.586 -0.354 -2.956 1.00 0.00 H new ATOM 865 N PHE A 55 1.077 -5.738 0.837 1.00 0.00 N ATOM 866 CA PHE A 55 -0.300 -5.266 0.752 1.00 0.00 C ATOM 867 C PHE A 55 -0.910 -5.116 2.143 1.00 0.00 C ATOM 868 O PHE A 55 -1.699 -4.205 2.391 1.00 0.00 O ATOM 869 CB PHE A 55 -1.141 -6.231 -0.085 1.00 0.00 C ATOM 870 CG PHE A 55 -1.152 -5.901 -1.551 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.046 -6.166 -2.342 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.268 -5.324 -2.137 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.052 -5.862 -3.690 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.280 -5.019 -3.484 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.171 -5.289 -4.263 1.00 0.00 C ATOM 0 H PHE A 55 1.215 -6.696 0.515 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.294 -4.288 0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.759 -7.243 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.165 -6.225 0.288 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.831 -6.615 -1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.138 -5.111 -1.533 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.817 -6.072 -4.295 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.156 -4.570 -3.928 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.179 -5.053 -5.317 1.00 0.00 H new ATOM 885 N SER A 56 -0.538 -6.018 3.045 1.00 0.00 N ATOM 886 CA SER A 56 -1.052 -5.991 4.410 1.00 0.00 C ATOM 887 C SER A 56 -0.657 -4.695 5.113 1.00 0.00 C ATOM 888 O SER A 56 -1.474 -4.066 5.785 1.00 0.00 O ATOM 889 CB SER A 56 -0.529 -7.192 5.199 1.00 0.00 C ATOM 890 OG SER A 56 -0.957 -7.141 6.550 1.00 0.00 O ATOM 0 H SER A 56 0.117 -6.777 2.856 1.00 0.00 H new ATOM 0 HA SER A 56 -2.140 -6.043 4.363 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.880 -8.115 4.738 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.560 -7.210 5.160 1.00 0.00 H new ATOM 0 HG SER A 56 -0.611 -7.921 7.032 1.00 0.00 H new ATOM 896 N ASN A 57 0.604 -4.303 4.953 1.00 0.00 N ATOM 897 CA ASN A 57 1.108 -3.083 5.571 1.00 0.00 C ATOM 898 C ASN A 57 0.419 -1.852 4.991 1.00 0.00 C ATOM 899 O ASN A 57 0.179 -0.872 5.696 1.00 0.00 O ATOM 900 CB ASN A 57 2.622 -2.974 5.373 1.00 0.00 C ATOM 901 CG ASN A 57 3.399 -3.775 6.400 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.783 -3.256 7.447 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.633 -5.049 6.103 1.00 0.00 N ATOM 0 H ASN A 57 1.294 -4.813 4.401 1.00 0.00 H new ATOM 0 HA ASN A 57 0.889 -3.130 6.638 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.881 -3.322 4.373 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.919 -1.927 5.433 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.150 -5.638 6.756 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.295 -5.438 5.222 1.00 0.00 H new ATOM 910 N ARG A 58 0.102 -1.911 3.701 1.00 0.00 N ATOM 911 CA ARG A 58 -0.559 -0.802 3.026 1.00 0.00 C ATOM 912 C ARG A 58 -1.913 -0.505 3.665 1.00 0.00 C ATOM 913 O ARG A 58 -2.221 0.643 3.987 1.00 0.00 O ATOM 914 CB ARG A 58 -0.743 -1.118 1.540 1.00 0.00 C ATOM 915 CG ARG A 58 0.556 -1.106 0.750 1.00 0.00 C ATOM 916 CD ARG A 58 1.062 0.311 0.532 1.00 0.00 C ATOM 917 NE ARG A 58 2.513 0.355 0.372 1.00 0.00 N ATOM 918 CZ ARG A 58 3.368 0.196 1.377 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.920 -0.017 2.606 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.675 0.250 1.152 1.00 0.00 N ATOM 0 H ARG A 58 0.293 -2.715 3.103 1.00 0.00 H new ATOM 0 HA ARG A 58 0.073 0.080 3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.210 -2.098 1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.430 -0.392 1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.311 -1.686 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.401 -1.591 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.587 0.734 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.771 0.934 1.378 1.00 0.00 H new ATOM 0 HE ARG A 58 2.891 0.517 -0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.916 -0.059 2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.579 -0.139 3.375 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.024 0.414 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.331 0.128 1.924 1.00 0.00 H new