USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 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= -0.713 USER MOD Single : A 16 GLN : amide:sc= -1.44 K(o=-1.4,f=-2.8) USER MOD Single : A 18 GLN : amide:sc= -0.46 K(o=-0.46,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00179 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.653 F(o=-1.4,f=-0.65) 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 :FLIP amide:sc= -3.55! C(o=-4.3!,f=-3.6!) 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 12.045 -2.999 -3.750 1.00 0.00 N ATOM 191 CA THR A 15 12.705 -1.984 -4.561 1.00 0.00 C ATOM 192 C THR A 15 11.686 -1.075 -5.239 1.00 0.00 C ATOM 193 O THR A 15 10.548 -1.474 -5.479 1.00 0.00 O ATOM 194 CB THR A 15 13.604 -2.622 -5.638 1.00 0.00 C ATOM 195 OG1 THR A 15 12.798 -3.198 -6.671 1.00 0.00 O ATOM 196 CG2 THR A 15 14.500 -3.691 -5.031 1.00 0.00 C ATOM 0 HA THR A 15 13.324 -1.393 -3.886 1.00 0.00 H new ATOM 0 HB THR A 15 14.234 -1.841 -6.063 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.377 -3.600 -7.352 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.125 -4.127 -5.810 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.134 -3.243 -4.266 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.884 -4.470 -4.582 1.00 0.00 H new ATOM 204 N GLN A 16 12.105 0.149 -5.547 1.00 0.00 N ATOM 205 CA GLN A 16 11.228 1.115 -6.197 1.00 0.00 C ATOM 206 C GLN A 16 10.601 0.520 -7.454 1.00 0.00 C ATOM 207 O GLN A 16 9.481 0.870 -7.826 1.00 0.00 O ATOM 208 CB GLN A 16 12.005 2.384 -6.552 1.00 0.00 C ATOM 209 CG GLN A 16 11.123 3.609 -6.729 1.00 0.00 C ATOM 210 CD GLN A 16 10.389 3.613 -8.056 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.181 3.380 -8.111 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.118 3.877 -9.134 1.00 0.00 N ATOM 0 H GLN A 16 13.046 0.494 -5.357 1.00 0.00 H new ATOM 0 HA GLN A 16 10.430 1.370 -5.500 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.736 2.583 -5.768 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.563 2.213 -7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.397 3.650 -5.917 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.736 4.507 -6.654 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.116 4.064 -9.041 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.680 3.893 -10.055 1.00 0.00 H new ATOM 221 N GLU A 17 11.333 -0.380 -8.105 1.00 0.00 N ATOM 222 CA GLU A 17 10.848 -1.022 -9.321 1.00 0.00 C ATOM 223 C GLU A 17 9.668 -1.942 -9.018 1.00 0.00 C ATOM 224 O GLU A 17 8.791 -2.139 -9.858 1.00 0.00 O ATOM 225 CB GLU A 17 11.972 -1.817 -9.988 1.00 0.00 C ATOM 226 CG GLU A 17 12.817 -0.993 -10.945 1.00 0.00 C ATOM 227 CD GLU A 17 13.615 -1.852 -11.906 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.579 -2.507 -11.454 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.278 -1.869 -13.107 1.00 0.00 O ATOM 0 H GLU A 17 12.262 -0.680 -7.811 1.00 0.00 H new ATOM 0 HA GLU A 17 10.511 -0.242 -10.003 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.617 -2.235 -9.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.539 -2.657 -10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.169 -0.325 -11.513 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.499 -0.365 -10.373 1.00 0.00 H new ATOM 236 N GLN A 18 9.657 -2.501 -7.813 1.00 0.00 N ATOM 237 CA GLN A 18 8.587 -3.400 -7.399 1.00 0.00 C ATOM 238 C GLN A 18 7.458 -2.630 -6.724 1.00 0.00 C ATOM 239 O GLN A 18 6.281 -2.939 -6.916 1.00 0.00 O ATOM 240 CB GLN A 18 9.130 -4.471 -6.450 1.00 0.00 C ATOM 241 CG GLN A 18 10.310 -5.243 -7.015 1.00 0.00 C ATOM 242 CD GLN A 18 10.918 -6.199 -6.008 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.971 -5.908 -4.812 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.382 -7.347 -6.486 1.00 0.00 N ATOM 0 H GLN A 18 10.376 -2.347 -7.106 1.00 0.00 H new ATOM 0 HA GLN A 18 8.188 -3.883 -8.291 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.430 -3.998 -5.515 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.330 -5.171 -6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.986 -5.803 -7.892 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.073 -4.540 -7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.318 -7.547 -7.484 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.803 -8.029 -5.855 1.00 0.00 H new ATOM 253 N ILE A 19 7.823 -1.627 -5.933 1.00 0.00 N ATOM 254 CA ILE A 19 6.840 -0.812 -5.230 1.00 0.00 C ATOM 255 C ILE A 19 5.903 -0.113 -6.210 1.00 0.00 C ATOM 256 O ILE A 19 4.730 0.107 -5.911 1.00 0.00 O ATOM 257 CB ILE A 19 7.518 0.248 -4.342 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.385 -0.426 -3.277 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.474 1.144 -3.695 1.00 0.00 C ATOM 260 CD1 ILE A 19 8.907 0.530 -2.228 1.00 0.00 C ATOM 0 H ILE A 19 8.792 -1.359 -5.763 1.00 0.00 H new ATOM 0 HA ILE A 19 6.264 -1.488 -4.599 1.00 0.00 H new ATOM 0 HB ILE A 19 8.161 0.867 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.803 -1.207 -2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.229 -0.915 -3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.969 1.888 -3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.896 1.648 -4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.807 0.540 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.513 -0.017 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.516 1.297 -2.706 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.068 1.000 -1.715 1.00 0.00 H new ATOM 272 N GLU A 20 6.430 0.229 -7.381 1.00 0.00 N ATOM 273 CA GLU A 20 5.639 0.901 -8.405 1.00 0.00 C ATOM 274 C GLU A 20 4.528 -0.010 -8.921 1.00 0.00 C ATOM 275 O GLU A 20 3.401 0.432 -9.142 1.00 0.00 O ATOM 276 CB GLU A 20 6.533 1.340 -9.567 1.00 0.00 C ATOM 277 CG GLU A 20 7.386 0.217 -10.135 1.00 0.00 C ATOM 278 CD GLU A 20 8.168 0.644 -11.362 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.079 1.487 -11.223 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.870 0.134 -12.462 1.00 0.00 O ATOM 0 H GLU A 20 7.400 0.052 -7.644 1.00 0.00 H new ATOM 0 HA GLU A 20 5.183 1.782 -7.954 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.908 1.748 -10.361 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.185 2.145 -9.229 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.079 -0.131 -9.369 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.746 -0.627 -10.392 1.00 0.00 H new ATOM 287 N ALA A 21 4.857 -1.284 -9.110 1.00 0.00 N ATOM 288 CA ALA A 21 3.888 -2.257 -9.599 1.00 0.00 C ATOM 289 C ALA A 21 2.989 -2.750 -8.469 1.00 0.00 C ATOM 290 O ALA A 21 1.833 -3.110 -8.695 1.00 0.00 O ATOM 291 CB ALA A 21 4.602 -3.429 -10.256 1.00 0.00 C ATOM 0 H ALA A 21 5.786 -1.666 -8.932 1.00 0.00 H new ATOM 0 HA ALA A 21 3.260 -1.766 -10.342 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.866 -4.148 -10.616 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.198 -3.068 -11.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.254 -3.912 -9.528 1.00 0.00 H new ATOM 297 N LEU A 22 3.526 -2.764 -7.255 1.00 0.00 N ATOM 298 CA LEU A 22 2.771 -3.214 -6.089 1.00 0.00 C ATOM 299 C LEU A 22 1.770 -2.152 -5.646 1.00 0.00 C ATOM 300 O LEU A 22 0.756 -2.465 -5.024 1.00 0.00 O ATOM 301 CB LEU A 22 3.723 -3.546 -4.939 1.00 0.00 C ATOM 302 CG LEU A 22 4.426 -4.902 -5.017 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.760 -4.855 -4.291 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.539 -5.996 -4.440 1.00 0.00 C ATOM 0 H LEU A 22 4.481 -2.469 -7.051 1.00 0.00 H new ATOM 0 HA LEU A 22 2.220 -4.112 -6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.484 -2.767 -4.888 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.161 -3.504 -4.006 1.00 0.00 H new ATOM 0 HG LEU A 22 4.616 -5.132 -6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.245 -5.829 -4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.398 -4.100 -4.750 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.595 -4.603 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.055 -6.954 -4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.317 -5.772 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.609 -6.047 -5.006 1.00 0.00 H new ATOM 316 N GLU A 23 2.062 -0.897 -5.974 1.00 0.00 N ATOM 317 CA GLU A 23 1.185 0.210 -5.611 1.00 0.00 C ATOM 318 C GLU A 23 0.003 0.305 -6.571 1.00 0.00 C ATOM 319 O GLU A 23 -1.145 0.448 -6.148 1.00 0.00 O ATOM 320 CB GLU A 23 1.963 1.527 -5.612 1.00 0.00 C ATOM 321 CG GLU A 23 2.622 1.845 -4.279 1.00 0.00 C ATOM 322 CD GLU A 23 2.796 3.335 -4.055 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.983 4.115 -4.592 1.00 0.00 O ATOM 324 OE2 GLU A 23 3.747 3.720 -3.343 1.00 0.00 O ATOM 0 H GLU A 23 2.898 -0.622 -6.490 1.00 0.00 H new ATOM 0 HA GLU A 23 0.802 0.023 -4.608 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.729 1.486 -6.386 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.286 2.339 -5.876 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.020 1.428 -3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.596 1.358 -4.234 1.00 0.00 H new ATOM 331 N LYS A 24 0.291 0.226 -7.865 1.00 0.00 N ATOM 332 CA LYS A 24 -0.747 0.303 -8.887 1.00 0.00 C ATOM 333 C LYS A 24 -1.797 -0.783 -8.678 1.00 0.00 C ATOM 334 O LYS A 24 -2.996 -0.528 -8.788 1.00 0.00 O ATOM 335 CB LYS A 24 -0.129 0.168 -10.281 1.00 0.00 C ATOM 336 CG LYS A 24 -0.897 0.912 -11.361 1.00 0.00 C ATOM 337 CD LYS A 24 -0.014 1.224 -12.558 1.00 0.00 C ATOM 338 CE LYS A 24 -0.731 2.112 -13.562 1.00 0.00 C ATOM 339 NZ LYS A 24 0.175 2.553 -14.659 1.00 0.00 N ATOM 0 H LYS A 24 1.235 0.109 -8.232 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.233 1.275 -8.804 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.895 0.540 -10.253 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.077 -0.888 -10.546 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.748 0.312 -11.682 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.297 1.839 -10.951 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.898 1.717 -12.220 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.287 0.295 -13.042 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.578 1.571 -13.985 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.134 2.986 -13.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.351 3.156 -15.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.970 3.091 -14.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.540 1.720 -15.164 1.00 0.00 H new ATOM 353 N GLU A 25 -1.339 -1.993 -8.373 1.00 0.00 N ATOM 354 CA GLU A 25 -2.241 -3.117 -8.148 1.00 0.00 C ATOM 355 C GLU A 25 -3.115 -2.874 -6.920 1.00 0.00 C ATOM 356 O GLU A 25 -4.275 -3.286 -6.880 1.00 0.00 O ATOM 357 CB GLU A 25 -1.446 -4.411 -7.975 1.00 0.00 C ATOM 358 CG GLU A 25 -2.318 -5.637 -7.755 1.00 0.00 C ATOM 359 CD GLU A 25 -3.410 -5.769 -8.796 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.171 -5.385 -9.961 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.505 -6.259 -8.448 1.00 0.00 O ATOM 0 H GLU A 25 -0.349 -2.220 -8.276 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.888 -3.212 -9.020 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.828 -4.569 -8.859 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.768 -4.301 -7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.694 -6.530 -7.773 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.770 -5.584 -6.764 1.00 0.00 H new ATOM 368 N PHE A 26 -2.550 -2.205 -5.922 1.00 0.00 N ATOM 369 CA PHE A 26 -3.275 -1.909 -4.692 1.00 0.00 C ATOM 370 C PHE A 26 -4.310 -0.810 -4.922 1.00 0.00 C ATOM 371 O PHE A 26 -5.453 -0.919 -4.481 1.00 0.00 O ATOM 372 CB PHE A 26 -2.302 -1.485 -3.590 1.00 0.00 C ATOM 373 CG PHE A 26 -2.975 -1.174 -2.283 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.697 -0.002 -2.123 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.884 -2.052 -1.216 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.318 0.287 -0.923 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.503 -1.768 -0.013 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.219 -0.597 0.134 1.00 0.00 C ATOM 0 H PHE A 26 -1.591 -1.857 -5.940 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.795 -2.815 -4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.573 -2.280 -3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.749 -0.607 -3.923 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.775 0.693 -2.946 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.323 -2.969 -1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.880 1.203 -0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.426 -2.462 0.811 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.701 -0.372 1.074 1.00 0.00 H new ATOM 388 N GLU A 27 -3.898 0.246 -5.615 1.00 0.00 N ATOM 389 CA GLU A 27 -4.788 1.365 -5.903 1.00 0.00 C ATOM 390 C GLU A 27 -6.095 0.876 -6.519 1.00 0.00 C ATOM 391 O GLU A 27 -7.152 1.474 -6.317 1.00 0.00 O ATOM 392 CB GLU A 27 -4.107 2.359 -6.845 1.00 0.00 C ATOM 393 CG GLU A 27 -2.996 3.159 -6.187 1.00 0.00 C ATOM 394 CD GLU A 27 -2.824 4.535 -6.801 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.846 5.213 -7.035 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.666 4.933 -7.047 1.00 0.00 O ATOM 0 H GLU A 27 -2.954 0.351 -5.987 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.015 1.866 -4.962 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.697 1.817 -7.697 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.856 3.047 -7.236 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.210 3.264 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.059 2.609 -6.270 1.00 0.00 H new ATOM 403 N ARG A 28 -6.014 -0.216 -7.273 1.00 0.00 N ATOM 404 CA ARG A 28 -7.190 -0.785 -7.922 1.00 0.00 C ATOM 405 C ARG A 28 -7.918 -1.743 -6.983 1.00 0.00 C ATOM 406 O ARG A 28 -9.143 -1.704 -6.865 1.00 0.00 O ATOM 407 CB ARG A 28 -6.787 -1.518 -9.203 1.00 0.00 C ATOM 408 CG ARG A 28 -7.880 -1.543 -10.259 1.00 0.00 C ATOM 409 CD ARG A 28 -7.794 -0.335 -11.179 1.00 0.00 C ATOM 410 NE ARG A 28 -6.777 -0.506 -12.213 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.690 0.264 -13.292 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.554 1.252 -13.476 1.00 0.00 N ATOM 413 NH2 ARG A 28 -5.737 0.046 -14.189 1.00 0.00 N ATOM 0 H ARG A 28 -5.147 -0.724 -7.449 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.865 0.032 -8.176 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.900 -1.041 -9.621 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.511 -2.542 -8.954 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.798 -2.457 -10.848 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.856 -1.563 -9.774 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.763 -0.167 -11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.567 0.554 -10.590 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.097 -1.257 -12.101 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.288 1.423 -12.788 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.485 1.842 -14.305 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.070 -0.713 -14.050 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.671 0.638 -15.017 1.00 0.00 H new ATOM 427 N THR A 29 -7.156 -2.604 -6.317 1.00 0.00 N ATOM 428 CA THR A 29 -7.728 -3.574 -5.391 1.00 0.00 C ATOM 429 C THR A 29 -6.813 -3.794 -4.191 1.00 0.00 C ATOM 430 O THR A 29 -5.639 -4.131 -4.346 1.00 0.00 O ATOM 431 CB THR A 29 -7.986 -4.926 -6.081 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.545 -5.855 -5.145 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.699 -5.493 -6.659 1.00 0.00 C ATOM 0 H THR A 29 -6.141 -2.650 -6.401 1.00 0.00 H new ATOM 0 HA THR A 29 -8.678 -3.163 -5.050 1.00 0.00 H new ATOM 0 HB THR A 29 -8.691 -4.764 -6.896 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.708 -6.712 -5.592 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.907 -6.448 -7.141 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.292 -4.797 -7.393 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.975 -5.641 -5.858 1.00 0.00 H new ATOM 441 N HIS A 30 -7.357 -3.603 -2.993 1.00 0.00 N ATOM 442 CA HIS A 30 -6.590 -3.783 -1.766 1.00 0.00 C ATOM 443 C HIS A 30 -6.395 -5.265 -1.460 1.00 0.00 C ATOM 444 O HIS A 30 -5.596 -5.630 -0.597 1.00 0.00 O ATOM 445 CB HIS A 30 -7.291 -3.096 -0.595 1.00 0.00 C ATOM 446 CG HIS A 30 -7.432 -1.614 -0.767 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.211 -0.822 -1.843 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.844 -0.774 0.245 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.492 0.467 -1.465 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.872 0.469 -0.200 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.327 -3.323 -2.846 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.610 -3.328 -1.909 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.281 -3.534 -0.467 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.733 -3.296 0.320 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.894 -1.127 -2.763 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.104 -1.084 1.246 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.415 1.338 -2.099 1.00 0.00 H new ATOM 459 N TYR A 31 -7.131 -6.112 -2.170 1.00 0.00 N ATOM 460 CA TYR A 31 -7.042 -7.554 -1.971 1.00 0.00 C ATOM 461 C TYR A 31 -6.790 -8.272 -3.294 1.00 0.00 C ATOM 462 O TYR A 31 -7.709 -8.770 -3.944 1.00 0.00 O ATOM 463 CB TYR A 31 -8.326 -8.081 -1.329 1.00 0.00 C ATOM 464 CG TYR A 31 -8.735 -7.325 -0.085 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.865 -7.198 0.992 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.991 -6.740 0.014 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.236 -6.508 2.131 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.368 -6.047 1.148 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.488 -5.934 2.204 1.00 0.00 C ATOM 470 OH TYR A 31 -9.861 -5.246 3.335 1.00 0.00 O ATOM 0 H TYR A 31 -7.796 -5.826 -2.888 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.202 -7.752 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.135 -8.029 -2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.191 -9.133 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.884 -7.646 0.938 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.684 -6.828 -0.809 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.549 -6.419 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.347 -5.596 1.207 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.772 -4.903 3.224 1.00 0.00 H new ATOM 480 N PRO A 32 -5.514 -8.327 -3.702 1.00 0.00 N ATOM 481 CA PRO A 32 -5.109 -8.983 -4.949 1.00 0.00 C ATOM 482 C PRO A 32 -5.256 -10.498 -4.882 1.00 0.00 C ATOM 483 O PRO A 32 -4.369 -11.196 -4.388 1.00 0.00 O ATOM 484 CB PRO A 32 -3.635 -8.594 -5.093 1.00 0.00 C ATOM 485 CG PRO A 32 -3.178 -8.324 -3.701 1.00 0.00 C ATOM 486 CD PRO A 32 -4.367 -7.755 -2.977 1.00 0.00 C ATOM 0 HA PRO A 32 -5.729 -8.675 -5.791 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.057 -9.396 -5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.517 -7.715 -5.726 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.830 -9.238 -3.221 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.344 -7.622 -3.693 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.372 -8.042 -1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.374 -6.666 -3.010 1.00 0.00 H new ATOM 494 N ASP A 33 -6.378 -11.003 -5.382 1.00 0.00 N ATOM 495 CA ASP A 33 -6.641 -12.438 -5.380 1.00 0.00 C ATOM 496 C ASP A 33 -5.471 -13.204 -5.989 1.00 0.00 C ATOM 497 O ASP A 33 -4.493 -12.609 -6.442 1.00 0.00 O ATOM 498 CB ASP A 33 -7.925 -12.745 -6.150 1.00 0.00 C ATOM 499 CG ASP A 33 -9.147 -12.114 -5.513 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.191 -12.030 -4.267 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.060 -11.705 -6.259 1.00 0.00 O ATOM 0 H ASP A 33 -7.121 -10.439 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.764 -12.759 -4.346 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.826 -12.385 -7.174 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.064 -13.825 -6.204 1.00 0.00 H new ATOM 506 N VAL A 34 -5.577 -14.529 -5.996 1.00 0.00 N ATOM 507 CA VAL A 34 -4.529 -15.377 -6.550 1.00 0.00 C ATOM 508 C VAL A 34 -4.182 -14.964 -7.975 1.00 0.00 C ATOM 509 O VAL A 34 -3.019 -14.987 -8.374 1.00 0.00 O ATOM 510 CB VAL A 34 -4.947 -16.861 -6.545 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.200 -17.066 -7.382 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.809 -17.735 -7.049 1.00 0.00 C ATOM 0 H VAL A 34 -6.379 -15.038 -5.624 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.652 -15.251 -5.915 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.173 -17.154 -5.520 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.480 -18.119 -7.366 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.014 -16.468 -6.971 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.006 -16.757 -8.409 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.121 -18.779 -7.039 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.549 -17.443 -8.067 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.940 -17.609 -6.403 1.00 0.00 H new ATOM 522 N PHE A 35 -5.202 -14.584 -8.739 1.00 0.00 N ATOM 523 CA PHE A 35 -5.006 -14.164 -10.122 1.00 0.00 C ATOM 524 C PHE A 35 -4.218 -12.859 -10.188 1.00 0.00 C ATOM 525 O PHE A 35 -3.611 -12.539 -11.209 1.00 0.00 O ATOM 526 CB PHE A 35 -6.355 -13.995 -10.822 1.00 0.00 C ATOM 527 CG PHE A 35 -6.902 -15.274 -11.390 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.134 -16.053 -12.240 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.182 -15.697 -11.072 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.633 -17.231 -12.764 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.687 -16.875 -11.591 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.911 -17.641 -12.439 1.00 0.00 C ATOM 0 H PHE A 35 -6.172 -14.558 -8.424 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.434 -14.939 -10.633 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.074 -13.585 -10.113 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.249 -13.266 -11.626 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.134 -15.736 -12.496 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.793 -15.100 -10.411 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.025 -17.829 -13.426 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.686 -17.195 -11.334 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.304 -18.560 -12.848 1.00 0.00 H new ATOM 542 N ALA A 36 -4.235 -12.109 -9.091 1.00 0.00 N ATOM 543 CA ALA A 36 -3.522 -10.840 -9.022 1.00 0.00 C ATOM 544 C ALA A 36 -2.114 -11.030 -8.468 1.00 0.00 C ATOM 545 O ALA A 36 -1.146 -10.492 -9.007 1.00 0.00 O ATOM 546 CB ALA A 36 -4.297 -9.845 -8.171 1.00 0.00 C ATOM 0 H ALA A 36 -4.735 -12.359 -8.238 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.435 -10.445 -10.034 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.753 -8.902 -8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.280 -9.677 -8.612 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.414 -10.242 -7.163 1.00 0.00 H new ATOM 552 N ARG A 37 -2.007 -11.796 -7.387 1.00 0.00 N ATOM 553 CA ARG A 37 -0.718 -12.055 -6.759 1.00 0.00 C ATOM 554 C ARG A 37 0.210 -12.806 -7.709 1.00 0.00 C ATOM 555 O ARG A 37 1.391 -12.483 -7.823 1.00 0.00 O ATOM 556 CB ARG A 37 -0.905 -12.859 -5.471 1.00 0.00 C ATOM 557 CG ARG A 37 -1.197 -11.999 -4.253 1.00 0.00 C ATOM 558 CD ARG A 37 -0.871 -12.732 -2.961 1.00 0.00 C ATOM 559 NE ARG A 37 -1.630 -13.973 -2.831 1.00 0.00 N ATOM 560 CZ ARG A 37 -1.204 -15.026 -2.141 1.00 0.00 C ATOM 561 NH1 ARG A 37 -0.032 -14.988 -1.523 1.00 0.00 N ATOM 562 NH2 ARG A 37 -1.952 -16.120 -2.069 1.00 0.00 N ATOM 0 H ARG A 37 -2.798 -12.248 -6.928 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.262 -11.095 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.722 -13.567 -5.610 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.005 -13.445 -5.284 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.614 -11.079 -4.308 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.248 -11.711 -4.254 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.196 -12.954 -2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.087 -12.084 -2.112 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.536 -14.035 -3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.546 -14.149 -1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.292 -15.798 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.854 -16.153 -2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.624 -16.928 -1.539 1.00 0.00 H new ATOM 576 N GLU A 38 -0.335 -13.811 -8.389 1.00 0.00 N ATOM 577 CA GLU A 38 0.444 -14.608 -9.328 1.00 0.00 C ATOM 578 C GLU A 38 0.965 -13.744 -10.474 1.00 0.00 C ATOM 579 O GLU A 38 2.172 -13.653 -10.696 1.00 0.00 O ATOM 580 CB GLU A 38 -0.404 -15.754 -9.885 1.00 0.00 C ATOM 581 CG GLU A 38 -0.522 -16.938 -8.939 1.00 0.00 C ATOM 582 CD GLU A 38 -1.015 -18.192 -9.634 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.754 -18.340 -10.846 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.664 -19.024 -8.966 1.00 0.00 O ATOM 0 H GLU A 38 -1.312 -14.092 -8.307 1.00 0.00 H new ATOM 0 HA GLU A 38 1.297 -15.023 -8.791 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.402 -15.380 -10.112 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.030 -16.093 -10.826 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.450 -17.136 -8.487 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.205 -16.684 -8.128 1.00 0.00 H new ATOM 591 N ARG A 39 0.046 -13.114 -11.197 1.00 0.00 N ATOM 592 CA ARG A 39 0.412 -12.260 -12.321 1.00 0.00 C ATOM 593 C ARG A 39 1.451 -11.224 -11.900 1.00 0.00 C ATOM 594 O ARG A 39 2.435 -10.995 -12.606 1.00 0.00 O ATOM 595 CB ARG A 39 -0.828 -11.557 -12.879 1.00 0.00 C ATOM 596 CG ARG A 39 -1.579 -12.378 -13.913 1.00 0.00 C ATOM 597 CD ARG A 39 -2.395 -11.491 -14.842 1.00 0.00 C ATOM 598 NE ARG A 39 -1.547 -10.715 -15.742 1.00 0.00 N ATOM 599 CZ ARG A 39 -2.020 -9.933 -16.706 1.00 0.00 C ATOM 600 NH1 ARG A 39 -3.329 -9.828 -16.896 1.00 0.00 N ATOM 601 NH2 ARG A 39 -1.185 -9.257 -17.485 1.00 0.00 N ATOM 0 H ARG A 39 -0.957 -13.178 -11.025 1.00 0.00 H new ATOM 0 HA ARG A 39 0.845 -12.889 -13.098 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.502 -11.320 -12.056 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.528 -10.610 -13.328 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.871 -12.965 -14.498 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.239 -13.084 -13.409 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.076 -12.109 -15.428 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.010 -10.814 -14.249 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.536 -10.777 -15.624 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.974 -10.348 -16.301 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.690 -9.227 -17.637 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.178 -9.337 -17.344 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.550 -8.657 -18.225 1.00 0.00 H new ATOM 615 N LEU A 40 1.226 -10.601 -10.749 1.00 0.00 N ATOM 616 CA LEU A 40 2.143 -9.590 -10.235 1.00 0.00 C ATOM 617 C LEU A 40 3.469 -10.218 -9.817 1.00 0.00 C ATOM 618 O LEU A 40 4.536 -9.651 -10.048 1.00 0.00 O ATOM 619 CB LEU A 40 1.514 -8.862 -9.045 1.00 0.00 C ATOM 620 CG LEU A 40 1.943 -7.408 -8.846 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.042 -6.473 -9.640 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.923 -7.043 -7.369 1.00 0.00 C ATOM 0 H LEU A 40 0.417 -10.778 -10.154 1.00 0.00 H new ATOM 0 HA LEU A 40 2.338 -8.873 -11.032 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.430 -8.888 -9.160 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.751 -9.418 -8.138 1.00 0.00 H new ATOM 0 HG LEU A 40 2.963 -7.297 -9.213 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.362 -5.442 -9.487 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.106 -6.719 -10.700 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.012 -6.587 -9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.231 -6.005 -7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.914 -7.171 -6.976 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.609 -7.692 -6.825 1.00 0.00 H new ATOM 634 N ALA A 41 3.394 -11.395 -9.205 1.00 0.00 N ATOM 635 CA ALA A 41 4.588 -12.103 -8.760 1.00 0.00 C ATOM 636 C ALA A 41 5.660 -12.105 -9.844 1.00 0.00 C ATOM 637 O ALA A 41 6.850 -11.984 -9.554 1.00 0.00 O ATOM 638 CB ALA A 41 4.238 -13.528 -8.359 1.00 0.00 C ATOM 0 H ALA A 41 2.518 -11.879 -9.006 1.00 0.00 H new ATOM 0 HA ALA A 41 4.988 -11.581 -7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.139 -14.045 -8.029 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.512 -13.509 -7.546 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.812 -14.052 -9.214 1.00 0.00 H new ATOM 644 N ALA A 42 5.231 -12.243 -11.094 1.00 0.00 N ATOM 645 CA ALA A 42 6.155 -12.259 -12.222 1.00 0.00 C ATOM 646 C ALA A 42 6.366 -10.855 -12.780 1.00 0.00 C ATOM 647 O ALA A 42 7.355 -10.589 -13.462 1.00 0.00 O ATOM 648 CB ALA A 42 5.642 -13.190 -13.310 1.00 0.00 C ATOM 0 H ALA A 42 4.249 -12.345 -11.351 1.00 0.00 H new ATOM 0 HA ALA A 42 7.117 -12.628 -11.867 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.341 -13.193 -14.146 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.550 -14.200 -12.911 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.667 -12.845 -13.654 1.00 0.00 H new ATOM 654 N LYS A 43 5.429 -9.960 -12.485 1.00 0.00 N ATOM 655 CA LYS A 43 5.511 -8.583 -12.957 1.00 0.00 C ATOM 656 C LYS A 43 6.636 -7.834 -12.251 1.00 0.00 C ATOM 657 O LYS A 43 7.259 -6.943 -12.830 1.00 0.00 O ATOM 658 CB LYS A 43 4.181 -7.863 -12.726 1.00 0.00 C ATOM 659 CG LYS A 43 4.181 -6.418 -13.195 1.00 0.00 C ATOM 660 CD LYS A 43 2.797 -5.976 -13.638 1.00 0.00 C ATOM 661 CE LYS A 43 2.723 -4.465 -13.806 1.00 0.00 C ATOM 662 NZ LYS A 43 1.335 -3.955 -13.626 1.00 0.00 N ATOM 0 H LYS A 43 4.604 -10.164 -11.921 1.00 0.00 H new ATOM 0 HA LYS A 43 5.725 -8.603 -14.026 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.390 -8.404 -13.245 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.942 -7.891 -11.663 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.529 -5.773 -12.388 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.883 -6.303 -14.021 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.543 -6.461 -14.580 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.058 -6.298 -12.904 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.383 -3.986 -13.082 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.085 -4.191 -14.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.326 -2.922 -13.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.710 -4.393 -14.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.999 -4.194 -12.671 1.00 0.00 H new ATOM 676 N ILE A 44 6.891 -8.200 -11.000 1.00 0.00 N ATOM 677 CA ILE A 44 7.943 -7.563 -10.217 1.00 0.00 C ATOM 678 C ILE A 44 8.984 -8.581 -9.763 1.00 0.00 C ATOM 679 O ILE A 44 9.991 -8.224 -9.150 1.00 0.00 O ATOM 680 CB ILE A 44 7.369 -6.846 -8.980 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.303 -7.715 -8.310 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.790 -5.495 -9.373 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.602 -7.029 -7.158 1.00 0.00 C ATOM 0 H ILE A 44 6.384 -8.934 -10.506 1.00 0.00 H new ATOM 0 HA ILE A 44 8.417 -6.827 -10.866 1.00 0.00 H new ATOM 0 HB ILE A 44 8.176 -6.679 -8.266 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.562 -8.006 -9.055 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.768 -8.632 -7.948 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.388 -5.000 -8.489 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.574 -4.877 -9.810 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.993 -5.639 -10.102 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.860 -7.703 -6.730 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.333 -6.762 -6.394 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.108 -6.127 -7.518 1.00 0.00 H new ATOM 695 N ASP A 45 8.736 -9.850 -10.070 1.00 0.00 N ATOM 696 CA ASP A 45 9.653 -10.921 -9.696 1.00 0.00 C ATOM 697 C ASP A 45 9.665 -11.123 -8.185 1.00 0.00 C ATOM 698 O ASP A 45 10.726 -11.261 -7.575 1.00 0.00 O ATOM 699 CB ASP A 45 11.065 -10.608 -10.194 1.00 0.00 C ATOM 700 CG ASP A 45 11.871 -11.861 -10.471 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.297 -12.828 -11.014 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.077 -11.874 -10.146 1.00 0.00 O ATOM 0 H ASP A 45 7.908 -10.162 -10.577 1.00 0.00 H new ATOM 0 HA ASP A 45 9.307 -11.843 -10.164 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.002 -10.011 -11.104 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.584 -10.003 -9.451 1.00 0.00 H new ATOM 707 N LEU A 46 8.479 -11.138 -7.585 1.00 0.00 N ATOM 708 CA LEU A 46 8.353 -11.322 -6.144 1.00 0.00 C ATOM 709 C LEU A 46 7.489 -12.537 -5.823 1.00 0.00 C ATOM 710 O LEU A 46 6.573 -12.892 -6.567 1.00 0.00 O ATOM 711 CB LEU A 46 7.752 -10.070 -5.501 1.00 0.00 C ATOM 712 CG LEU A 46 8.740 -8.960 -5.141 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.999 -7.696 -4.734 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.673 -9.416 -4.028 1.00 0.00 C ATOM 0 H LEU A 46 7.591 -11.025 -8.075 1.00 0.00 H new ATOM 0 HA LEU A 46 9.350 -11.490 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.007 -9.659 -6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.226 -10.369 -4.594 1.00 0.00 H new ATOM 0 HG LEU A 46 9.341 -8.736 -6.022 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.719 -6.918 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.374 -7.358 -5.561 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.372 -7.905 -3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.369 -8.613 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.088 -9.669 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.231 -10.293 -4.357 1.00 0.00 H new ATOM 726 N PRO A 47 7.782 -13.189 -4.689 1.00 0.00 N ATOM 727 CA PRO A 47 7.041 -14.373 -4.243 1.00 0.00 C ATOM 728 C PRO A 47 5.622 -14.035 -3.798 1.00 0.00 C ATOM 729 O PRO A 47 5.403 -13.060 -3.080 1.00 0.00 O ATOM 730 CB PRO A 47 7.866 -14.883 -3.058 1.00 0.00 C ATOM 731 CG PRO A 47 8.582 -13.679 -2.549 1.00 0.00 C ATOM 732 CD PRO A 47 8.858 -12.822 -3.754 1.00 0.00 C ATOM 0 HA PRO A 47 6.922 -15.104 -5.043 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.228 -15.318 -2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.566 -15.659 -3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.975 -13.143 -1.820 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.509 -13.959 -2.048 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.831 -11.761 -3.507 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.843 -13.026 -4.175 1.00 0.00 H new ATOM 740 N GLU A 48 4.662 -14.849 -4.226 1.00 0.00 N ATOM 741 CA GLU A 48 3.264 -14.635 -3.871 1.00 0.00 C ATOM 742 C GLU A 48 3.122 -14.337 -2.380 1.00 0.00 C ATOM 743 O GLU A 48 2.202 -13.634 -1.963 1.00 0.00 O ATOM 744 CB GLU A 48 2.428 -15.862 -4.240 1.00 0.00 C ATOM 745 CG GLU A 48 0.991 -15.530 -4.609 1.00 0.00 C ATOM 746 CD GLU A 48 0.070 -16.730 -4.506 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.378 -17.648 -3.717 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.958 -16.752 -5.215 1.00 0.00 O ATOM 0 H GLU A 48 4.827 -15.662 -4.819 1.00 0.00 H new ATOM 0 HA GLU A 48 2.899 -13.775 -4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.900 -16.375 -5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.428 -16.557 -3.400 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.625 -14.739 -3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.962 -15.141 -5.627 1.00 0.00 H new ATOM 755 N ALA A 49 4.038 -14.879 -1.584 1.00 0.00 N ATOM 756 CA ALA A 49 4.015 -14.671 -0.142 1.00 0.00 C ATOM 757 C ALA A 49 4.344 -13.224 0.209 1.00 0.00 C ATOM 758 O ALA A 49 3.741 -12.641 1.110 1.00 0.00 O ATOM 759 CB ALA A 49 4.989 -15.618 0.543 1.00 0.00 C ATOM 0 H ALA A 49 4.805 -15.465 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 49 3.007 -14.883 0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.962 -15.452 1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.707 -16.649 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.997 -15.433 0.173 1.00 0.00 H new ATOM 765 N ARG A 50 5.306 -12.650 -0.507 1.00 0.00 N ATOM 766 CA ARG A 50 5.716 -11.272 -0.269 1.00 0.00 C ATOM 767 C ARG A 50 4.567 -10.307 -0.545 1.00 0.00 C ATOM 768 O ARG A 50 4.187 -9.515 0.320 1.00 0.00 O ATOM 769 CB ARG A 50 6.916 -10.916 -1.148 1.00 0.00 C ATOM 770 CG ARG A 50 8.258 -11.197 -0.489 1.00 0.00 C ATOM 771 CD ARG A 50 8.712 -10.027 0.370 1.00 0.00 C ATOM 772 NE ARG A 50 9.723 -10.425 1.346 1.00 0.00 N ATOM 773 CZ ARG A 50 11.015 -10.545 1.059 1.00 0.00 C ATOM 774 NH1 ARG A 50 11.450 -10.300 -0.169 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.873 -10.913 2.001 1.00 0.00 N ATOM 0 H ARG A 50 5.815 -13.118 -1.256 1.00 0.00 H new ATOM 0 HA ARG A 50 6.001 -11.180 0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.853 -11.479 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.863 -9.859 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.182 -12.094 0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.006 -11.399 -1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.115 -9.242 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.853 -9.604 0.890 1.00 0.00 H new ATOM 0 HE ARG A 50 9.421 -10.622 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.793 -10.019 -0.896 1.00 0.00 H new ATOM 0 HH12 ARG A 50 12.442 -10.393 -0.387 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.541 -11.104 2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 50 12.865 -11.005 1.780 1.00 0.00 H new ATOM 789 N ILE A 51 4.019 -10.378 -1.753 1.00 0.00 N ATOM 790 CA ILE A 51 2.913 -9.511 -2.142 1.00 0.00 C ATOM 791 C ILE A 51 1.907 -9.360 -1.004 1.00 0.00 C ATOM 792 O ILE A 51 1.471 -8.252 -0.693 1.00 0.00 O ATOM 793 CB ILE A 51 2.185 -10.052 -3.387 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.073 -9.911 -4.624 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.866 -9.320 -3.589 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.688 -10.841 -5.754 1.00 0.00 C ATOM 0 H ILE A 51 4.322 -11.027 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 51 3.342 -8.537 -2.377 1.00 0.00 H new ATOM 0 HB ILE A 51 1.971 -11.110 -3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.026 -8.882 -4.979 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.108 -10.104 -4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.363 -9.713 -4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.231 -9.466 -2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.058 -8.256 -3.724 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.360 -10.686 -6.598 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.762 -11.875 -5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.664 -10.633 -6.063 1.00 0.00 H new ATOM 808 N GLN A 52 1.546 -10.481 -0.388 1.00 0.00 N ATOM 809 CA GLN A 52 0.592 -10.472 0.714 1.00 0.00 C ATOM 810 C GLN A 52 0.962 -9.411 1.745 1.00 0.00 C ATOM 811 O GLN A 52 0.178 -8.505 2.028 1.00 0.00 O ATOM 812 CB GLN A 52 0.536 -11.848 1.380 1.00 0.00 C ATOM 813 CG GLN A 52 0.397 -12.996 0.391 1.00 0.00 C ATOM 814 CD GLN A 52 -0.362 -14.175 0.969 1.00 0.00 C ATOM 815 OE1 GLN A 52 0.359 -15.240 1.297 1.00 0.00 O flip ATOM 816 NE2 GLN A 52 -1.583 -14.127 1.119 1.00 0.00 N flip ATOM 0 H GLN A 52 1.899 -11.406 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.391 -10.232 0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.441 -11.995 1.970 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.304 -11.873 2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.116 -12.641 -0.502 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.389 -13.324 0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.097 -13.287 0.853 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.081 -14.927 1.510 1.00 0.00 H new ATOM 825 N VAL A 53 2.162 -9.530 2.305 1.00 0.00 N ATOM 826 CA VAL A 53 2.637 -8.580 3.304 1.00 0.00 C ATOM 827 C VAL A 53 2.533 -7.147 2.794 1.00 0.00 C ATOM 828 O VAL A 53 1.830 -6.321 3.374 1.00 0.00 O ATOM 829 CB VAL A 53 4.097 -8.867 3.703 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.551 -7.912 4.796 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.251 -10.313 4.151 1.00 0.00 C ATOM 0 H VAL A 53 2.823 -10.275 2.084 1.00 0.00 H new ATOM 0 HA VAL A 53 1.999 -8.698 4.180 1.00 0.00 H new ATOM 0 HB VAL A 53 4.731 -8.710 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.585 -8.131 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.479 -6.886 4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.915 -8.034 5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.288 -10.499 4.429 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.606 -10.498 5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.969 -10.979 3.335 1.00 0.00 H new ATOM 841 N TRP A 54 3.238 -6.861 1.705 1.00 0.00 N ATOM 842 CA TRP A 54 3.225 -5.527 1.116 1.00 0.00 C ATOM 843 C TRP A 54 1.819 -4.940 1.129 1.00 0.00 C ATOM 844 O TRP A 54 1.627 -3.768 1.455 1.00 0.00 O ATOM 845 CB TRP A 54 3.759 -5.576 -0.317 1.00 0.00 C ATOM 846 CG TRP A 54 4.012 -4.219 -0.902 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.227 -3.645 -1.146 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.026 -3.267 -1.316 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.056 -2.393 -1.686 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.715 -2.138 -1.801 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.629 -3.259 -1.326 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.053 -1.014 -2.288 1.00 0.00 C ATOM 853 CZ3 TRP A 54 0.973 -2.142 -1.809 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.684 -1.033 -2.286 1.00 0.00 C ATOM 0 H TRP A 54 3.825 -7.534 1.213 1.00 0.00 H new ATOM 0 HA TRP A 54 3.871 -4.885 1.715 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.686 -6.149 -0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.045 -6.108 -0.946 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.182 -4.107 -0.944 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.806 -1.757 -1.957 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.072 -4.110 -0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.600 -0.158 -2.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.107 -2.124 -1.819 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.142 -0.177 -2.659 1.00 0.00 H new ATOM 865 N PHE A 55 0.836 -5.760 0.771 1.00 0.00 N ATOM 866 CA PHE A 55 -0.554 -5.321 0.741 1.00 0.00 C ATOM 867 C PHE A 55 -1.124 -5.220 2.153 1.00 0.00 C ATOM 868 O PHE A 55 -1.893 -4.310 2.460 1.00 0.00 O ATOM 869 CB PHE A 55 -1.398 -6.287 -0.094 1.00 0.00 C ATOM 870 CG PHE A 55 -1.419 -5.953 -1.557 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.294 -6.149 -2.343 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.564 -5.443 -2.149 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.311 -5.842 -3.690 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.587 -5.133 -3.496 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.459 -5.335 -4.267 1.00 0.00 C ATOM 0 H PHE A 55 0.977 -6.733 0.498 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.586 -4.332 0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.012 -7.298 0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.420 -6.285 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.606 -6.546 -1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.449 -5.286 -1.550 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.572 -5.998 -4.291 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.485 -4.734 -3.944 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.475 -5.097 -5.320 1.00 0.00 H new ATOM 885 N SER A 56 -0.740 -6.163 3.008 1.00 0.00 N ATOM 886 CA SER A 56 -1.215 -6.184 4.386 1.00 0.00 C ATOM 887 C SER A 56 -0.867 -4.880 5.101 1.00 0.00 C ATOM 888 O SER A 56 -1.733 -4.232 5.687 1.00 0.00 O ATOM 889 CB SER A 56 -0.607 -7.369 5.140 1.00 0.00 C ATOM 890 OG SER A 56 -1.050 -7.398 6.486 1.00 0.00 O ATOM 0 H SER A 56 -0.101 -6.922 2.770 1.00 0.00 H new ATOM 0 HA SER A 56 -2.300 -6.291 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.881 -8.300 4.643 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.481 -7.302 5.113 1.00 0.00 H new ATOM 0 HG SER A 56 -0.649 -8.165 6.946 1.00 0.00 H new ATOM 896 N ASN A 57 0.406 -4.504 5.046 1.00 0.00 N ATOM 897 CA ASN A 57 0.869 -3.279 5.687 1.00 0.00 C ATOM 898 C ASN A 57 0.259 -2.050 5.017 1.00 0.00 C ATOM 899 O ASN A 57 -0.049 -1.059 5.679 1.00 0.00 O ATOM 900 CB ASN A 57 2.396 -3.197 5.635 1.00 0.00 C ATOM 901 CG ASN A 57 3.054 -3.926 6.791 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.265 -3.354 7.860 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.381 -5.195 6.579 1.00 0.00 N ATOM 0 H ASN A 57 1.135 -5.030 4.564 1.00 0.00 H new ATOM 0 HA ASN A 57 0.548 -3.300 6.729 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.748 -3.621 4.694 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.702 -2.151 5.648 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.827 -5.737 7.319 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.187 -5.628 5.676 1.00 0.00 H new ATOM 910 N ARG A 58 0.089 -2.125 3.701 1.00 0.00 N ATOM 911 CA ARG A 58 -0.484 -1.019 2.942 1.00 0.00 C ATOM 912 C ARG A 58 -1.832 -0.600 3.522 1.00 0.00 C ATOM 913 O ARG A 58 -2.082 0.584 3.747 1.00 0.00 O ATOM 914 CB ARG A 58 -0.648 -1.412 1.474 1.00 0.00 C ATOM 915 CG ARG A 58 -0.702 -0.224 0.527 1.00 0.00 C ATOM 916 CD ARG A 58 0.665 0.424 0.369 1.00 0.00 C ATOM 917 NE ARG A 58 0.646 1.512 -0.605 1.00 0.00 N ATOM 918 CZ ARG A 58 0.191 2.731 -0.335 1.00 0.00 C ATOM 919 NH1 ARG A 58 -0.279 3.016 0.872 1.00 0.00 N ATOM 920 NH2 ARG A 58 0.206 3.669 -1.274 1.00 0.00 N ATOM 0 H ARG A 58 0.339 -2.938 3.139 1.00 0.00 H new ATOM 0 HA ARG A 58 0.199 -0.172 3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.181 -2.059 1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.562 -1.996 1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.066 -0.550 -0.447 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.413 0.511 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.998 0.807 1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.389 -0.329 0.057 1.00 0.00 H new ATOM 0 HE ARG A 58 1.001 1.326 -1.543 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.292 2.298 1.597 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.627 3.953 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.567 3.454 -2.204 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.143 4.604 -1.066 1.00 0.00 H new