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= -0.346 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.73! C(o=-2.7!,f=-3.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -1.74 F(o=-2.7,f=-1.7) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0513) USER MOD Single : A 52 GLN : amide:sc= -0.73 X(o=-0.73,f=-1.2!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.074 -3.153 -3.592 1.00 0.00 N ATOM 191 CA THR A 15 12.745 -2.130 -4.383 1.00 0.00 C ATOM 192 C THR A 15 11.738 -1.177 -5.016 1.00 0.00 C ATOM 193 O THR A 15 10.600 -1.556 -5.292 1.00 0.00 O ATOM 194 CB THR A 15 13.611 -2.756 -5.493 1.00 0.00 C ATOM 195 OG1 THR A 15 12.773 -3.311 -6.512 1.00 0.00 O ATOM 196 CG2 THR A 15 14.516 -3.839 -4.927 1.00 0.00 C ATOM 0 HA THR A 15 13.388 -1.574 -3.701 1.00 0.00 H new ATOM 0 HB THR A 15 14.235 -1.972 -5.923 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.330 -3.706 -7.215 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.118 -4.266 -5.729 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.172 -3.407 -4.172 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.907 -4.621 -4.474 1.00 0.00 H new ATOM 204 N GLN A 16 12.164 0.062 -5.244 1.00 0.00 N ATOM 205 CA GLN A 16 11.299 1.069 -5.846 1.00 0.00 C ATOM 206 C GLN A 16 10.666 0.545 -7.131 1.00 0.00 C ATOM 207 O GLN A 16 9.560 0.943 -7.497 1.00 0.00 O ATOM 208 CB GLN A 16 12.089 2.345 -6.136 1.00 0.00 C ATOM 209 CG GLN A 16 11.215 3.573 -6.326 1.00 0.00 C ATOM 210 CD GLN A 16 11.847 4.604 -7.240 1.00 0.00 C ATOM 211 OE1 GLN A 16 12.781 5.306 -6.851 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.340 4.702 -8.464 1.00 0.00 N ATOM 0 H GLN A 16 13.103 0.392 -5.021 1.00 0.00 H new ATOM 0 HA GLN A 16 10.503 1.297 -5.137 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.783 2.527 -5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.689 2.194 -7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.253 3.269 -6.738 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.017 4.027 -5.355 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.566 4.100 -8.745 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.725 5.379 -9.123 1.00 0.00 H new ATOM 221 N GLU A 17 11.376 -0.348 -7.814 1.00 0.00 N ATOM 222 CA GLU A 17 10.884 -0.924 -9.059 1.00 0.00 C ATOM 223 C GLU A 17 9.694 -1.845 -8.800 1.00 0.00 C ATOM 224 O GLU A 17 8.825 -2.008 -9.656 1.00 0.00 O ATOM 225 CB GLU A 17 11.999 -1.699 -9.764 1.00 0.00 C ATOM 226 CG GLU A 17 12.923 -0.820 -10.590 1.00 0.00 C ATOM 227 CD GLU A 17 13.922 -1.622 -11.400 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.481 -2.597 -10.855 1.00 0.00 O ATOM 229 OE2 GLU A 17 14.145 -1.277 -12.579 1.00 0.00 O ATOM 0 H GLU A 17 12.294 -0.688 -7.526 1.00 0.00 H new ATOM 0 HA GLU A 17 10.556 -0.108 -9.702 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.589 -2.231 -9.017 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.552 -2.452 -10.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.327 -0.204 -11.263 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.460 -0.141 -9.928 1.00 0.00 H new ATOM 236 N GLN A 18 9.666 -2.444 -7.615 1.00 0.00 N ATOM 237 CA GLN A 18 8.585 -3.350 -7.243 1.00 0.00 C ATOM 238 C GLN A 18 7.451 -2.593 -6.557 1.00 0.00 C ATOM 239 O GLN A 18 6.276 -2.903 -6.755 1.00 0.00 O ATOM 240 CB GLN A 18 9.108 -4.453 -6.321 1.00 0.00 C ATOM 241 CG GLN A 18 10.196 -5.306 -6.952 1.00 0.00 C ATOM 242 CD GLN A 18 10.773 -6.322 -5.986 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.888 -6.062 -4.788 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.140 -7.489 -6.503 1.00 0.00 N ATOM 0 H GLN A 18 10.378 -2.319 -6.896 1.00 0.00 H new ATOM 0 HA GLN A 18 8.196 -3.803 -8.155 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.496 -3.999 -5.409 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.277 -5.095 -6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.788 -5.825 -7.819 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.995 -4.660 -7.314 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.027 -7.662 -7.502 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.535 -8.212 -5.901 1.00 0.00 H new ATOM 253 N ILE A 19 7.812 -1.600 -5.752 1.00 0.00 N ATOM 254 CA ILE A 19 6.827 -0.799 -5.038 1.00 0.00 C ATOM 255 C ILE A 19 5.891 -0.085 -6.008 1.00 0.00 C ATOM 256 O ILE A 19 4.710 0.105 -5.722 1.00 0.00 O ATOM 257 CB ILE A 19 7.500 0.246 -4.130 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.442 -0.440 -3.138 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.450 1.064 -3.394 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.171 0.525 -2.230 1.00 0.00 C ATOM 0 H ILE A 19 8.780 -1.331 -5.578 1.00 0.00 H new ATOM 0 HA ILE A 19 6.251 -1.487 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 19 8.087 0.922 -4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.868 -1.137 -2.528 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.174 -1.028 -3.692 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.942 1.798 -2.756 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.816 1.578 -4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.838 0.403 -2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.820 -0.031 -1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.772 1.207 -2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.447 1.096 -1.649 1.00 0.00 H new ATOM 272 N GLU A 20 6.429 0.307 -7.159 1.00 0.00 N ATOM 273 CA GLU A 20 5.642 1.000 -8.173 1.00 0.00 C ATOM 274 C GLU A 20 4.520 0.106 -8.694 1.00 0.00 C ATOM 275 O GLU A 20 3.387 0.554 -8.869 1.00 0.00 O ATOM 276 CB GLU A 20 6.537 1.441 -9.332 1.00 0.00 C ATOM 277 CG GLU A 20 7.400 0.324 -9.895 1.00 0.00 C ATOM 278 CD GLU A 20 8.120 0.726 -11.168 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.631 1.864 -11.226 1.00 0.00 O ATOM 280 OE2 GLU A 20 8.171 -0.097 -12.105 1.00 0.00 O ATOM 0 H GLU A 20 7.406 0.157 -7.412 1.00 0.00 H new ATOM 0 HA GLU A 20 5.197 1.882 -7.712 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.912 1.843 -10.130 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.182 2.252 -8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.134 0.025 -9.146 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.775 -0.547 -10.095 1.00 0.00 H new ATOM 287 N ALA A 21 4.844 -1.158 -8.939 1.00 0.00 N ATOM 288 CA ALA A 21 3.864 -2.115 -9.439 1.00 0.00 C ATOM 289 C ALA A 21 2.964 -2.617 -8.315 1.00 0.00 C ATOM 290 O ALA A 21 1.791 -2.924 -8.535 1.00 0.00 O ATOM 291 CB ALA A 21 4.565 -3.283 -10.118 1.00 0.00 C ATOM 0 H ALA A 21 5.778 -1.544 -8.800 1.00 0.00 H new ATOM 0 HA ALA A 21 3.237 -1.606 -10.171 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.821 -3.989 -10.486 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.160 -2.914 -10.953 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.216 -3.783 -9.401 1.00 0.00 H new ATOM 297 N LEU A 22 3.519 -2.698 -7.111 1.00 0.00 N ATOM 298 CA LEU A 22 2.767 -3.163 -5.951 1.00 0.00 C ATOM 299 C LEU A 22 1.750 -2.117 -5.505 1.00 0.00 C ATOM 300 O LEU A 22 0.760 -2.439 -4.850 1.00 0.00 O ATOM 301 CB LEU A 22 3.718 -3.490 -4.799 1.00 0.00 C ATOM 302 CG LEU A 22 4.462 -4.822 -4.899 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.768 -4.764 -4.121 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.588 -5.960 -4.393 1.00 0.00 C ATOM 0 H LEU A 22 4.488 -2.448 -6.912 1.00 0.00 H new ATOM 0 HA LEU A 22 2.229 -4.067 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.455 -2.690 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.147 -3.485 -3.871 1.00 0.00 H new ATOM 0 HG LEU A 22 4.695 -5.008 -5.947 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.284 -5.721 -4.204 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.400 -3.975 -4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.558 -4.555 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.134 -6.900 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.323 -5.780 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.680 -6.016 -4.993 1.00 0.00 H new ATOM 316 N GLU A 23 2.002 -0.863 -5.868 1.00 0.00 N ATOM 317 CA GLU A 23 1.108 0.231 -5.506 1.00 0.00 C ATOM 318 C GLU A 23 -0.055 0.331 -6.490 1.00 0.00 C ATOM 319 O GLU A 23 -1.215 0.423 -6.089 1.00 0.00 O ATOM 320 CB GLU A 23 1.874 1.554 -5.470 1.00 0.00 C ATOM 321 CG GLU A 23 2.476 1.871 -4.111 1.00 0.00 C ATOM 322 CD GLU A 23 1.533 2.663 -3.225 1.00 0.00 C ATOM 323 OE1 GLU A 23 0.332 2.324 -3.185 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.997 3.620 -2.572 1.00 0.00 O ATOM 0 H GLU A 23 2.817 -0.580 -6.412 1.00 0.00 H new ATOM 0 HA GLU A 23 0.706 0.025 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.671 1.523 -6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.201 2.362 -5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.743 0.940 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.398 2.435 -4.249 1.00 0.00 H new ATOM 331 N LYS A 24 0.266 0.311 -7.779 1.00 0.00 N ATOM 332 CA LYS A 24 -0.750 0.398 -8.821 1.00 0.00 C ATOM 333 C LYS A 24 -1.821 -0.670 -8.629 1.00 0.00 C ATOM 334 O LYS A 24 -3.016 -0.377 -8.666 1.00 0.00 O ATOM 335 CB LYS A 24 -0.107 0.247 -10.202 1.00 0.00 C ATOM 336 CG LYS A 24 -0.862 0.968 -11.306 1.00 0.00 C ATOM 337 CD LYS A 24 -0.211 0.746 -12.662 1.00 0.00 C ATOM 338 CE LYS A 24 -0.775 1.692 -13.711 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.675 1.121 -15.084 1.00 0.00 N ATOM 0 H LYS A 24 1.222 0.235 -8.127 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.223 1.378 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.913 0.628 -10.162 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.042 -0.813 -10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.893 0.615 -11.334 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.896 2.035 -11.088 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.866 0.893 -12.579 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.368 -0.285 -12.978 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.819 1.907 -13.482 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.238 2.640 -13.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.070 1.796 -15.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.323 0.939 -15.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.209 0.229 -15.129 1.00 0.00 H new ATOM 353 N GLU A 25 -1.385 -1.908 -8.419 1.00 0.00 N ATOM 354 CA GLU A 25 -2.309 -3.019 -8.220 1.00 0.00 C ATOM 355 C GLU A 25 -3.236 -2.749 -7.039 1.00 0.00 C ATOM 356 O GLU A 25 -4.412 -3.112 -7.063 1.00 0.00 O ATOM 357 CB GLU A 25 -1.535 -4.318 -7.988 1.00 0.00 C ATOM 358 CG GLU A 25 -2.426 -5.509 -7.675 1.00 0.00 C ATOM 359 CD GLU A 25 -3.558 -5.668 -8.672 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.337 -6.298 -9.728 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.667 -5.163 -8.395 1.00 0.00 O ATOM 0 H GLU A 25 -0.399 -2.167 -8.382 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.915 -3.121 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.942 -4.541 -8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.835 -4.172 -7.165 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.823 -6.417 -7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.842 -5.394 -6.674 1.00 0.00 H new ATOM 368 N PHE A 26 -2.698 -2.110 -6.005 1.00 0.00 N ATOM 369 CA PHE A 26 -3.477 -1.792 -4.813 1.00 0.00 C ATOM 370 C PHE A 26 -4.566 -0.773 -5.131 1.00 0.00 C ATOM 371 O PHE A 26 -5.710 -0.919 -4.702 1.00 0.00 O ATOM 372 CB PHE A 26 -2.563 -1.252 -3.711 1.00 0.00 C ATOM 373 CG PHE A 26 -3.272 -1.016 -2.407 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.223 -0.015 -2.293 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.986 -1.795 -1.297 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.877 0.205 -1.094 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.637 -1.580 -0.097 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.582 -0.578 0.004 1.00 0.00 C ATOM 0 H PHE A 26 -1.726 -1.802 -5.968 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.953 -2.709 -4.465 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.747 -1.956 -3.549 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.116 -0.317 -4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.456 0.600 -3.149 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.246 -2.579 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.617 0.988 -1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.407 -2.195 0.761 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.090 -0.407 0.942 1.00 0.00 H new ATOM 388 N GLU A 27 -4.202 0.259 -5.885 1.00 0.00 N ATOM 389 CA GLU A 27 -5.148 1.304 -6.259 1.00 0.00 C ATOM 390 C GLU A 27 -6.404 0.702 -6.884 1.00 0.00 C ATOM 391 O GLU A 27 -7.509 1.209 -6.693 1.00 0.00 O ATOM 392 CB GLU A 27 -4.499 2.284 -7.237 1.00 0.00 C ATOM 393 CG GLU A 27 -3.451 3.180 -6.596 1.00 0.00 C ATOM 394 CD GLU A 27 -2.688 4.006 -7.614 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.332 4.570 -8.523 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.448 4.089 -7.499 1.00 0.00 O ATOM 0 H GLU A 27 -3.259 0.394 -6.249 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.434 1.841 -5.354 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.037 1.722 -8.049 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.275 2.907 -7.682 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.936 3.847 -5.883 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.749 2.566 -6.032 1.00 0.00 H new ATOM 403 N ARG A 28 -6.224 -0.383 -7.631 1.00 0.00 N ATOM 404 CA ARG A 28 -7.341 -1.053 -8.286 1.00 0.00 C ATOM 405 C ARG A 28 -8.072 -1.971 -7.311 1.00 0.00 C ATOM 406 O ARG A 28 -9.301 -1.956 -7.229 1.00 0.00 O ATOM 407 CB ARG A 28 -6.846 -1.859 -9.488 1.00 0.00 C ATOM 408 CG ARG A 28 -7.882 -2.009 -10.590 1.00 0.00 C ATOM 409 CD ARG A 28 -7.228 -2.170 -11.953 1.00 0.00 C ATOM 410 NE ARG A 28 -8.208 -2.176 -13.035 1.00 0.00 N ATOM 411 CZ ARG A 28 -7.889 -2.047 -14.318 1.00 0.00 C ATOM 412 NH1 ARG A 28 -6.620 -1.905 -14.677 1.00 0.00 N ATOM 413 NH2 ARG A 28 -8.838 -2.063 -15.244 1.00 0.00 N ATOM 0 H ARG A 28 -5.316 -0.816 -7.797 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.038 -0.289 -8.631 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.959 -1.376 -9.898 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.542 -2.850 -9.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.512 -2.874 -10.383 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.534 -1.135 -10.599 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.518 -1.358 -12.112 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.659 -3.100 -11.974 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.193 -2.285 -12.792 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.887 -1.895 -13.967 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.377 -1.806 -15.663 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.815 -2.174 -14.972 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.591 -1.964 -16.229 1.00 0.00 H new ATOM 427 N THR A 29 -7.308 -2.770 -6.572 1.00 0.00 N ATOM 428 CA THR A 29 -7.882 -3.694 -5.603 1.00 0.00 C ATOM 429 C THR A 29 -6.996 -3.817 -4.369 1.00 0.00 C ATOM 430 O THR A 29 -5.826 -4.189 -4.465 1.00 0.00 O ATOM 431 CB THR A 29 -8.086 -5.093 -6.215 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.528 -6.009 -5.207 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.797 -5.603 -6.840 1.00 0.00 C ATOM 0 H THR A 29 -6.290 -2.795 -6.627 1.00 0.00 H new ATOM 0 HA THR A 29 -8.850 -3.287 -5.313 1.00 0.00 H new ATOM 0 HB THR A 29 -8.844 -5.017 -6.994 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.657 -6.896 -5.604 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.966 -6.592 -7.266 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.479 -4.919 -7.627 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.022 -5.664 -6.076 1.00 0.00 H new ATOM 441 N HIS A 30 -7.561 -3.502 -3.206 1.00 0.00 N ATOM 442 CA HIS A 30 -6.823 -3.578 -1.951 1.00 0.00 C ATOM 443 C HIS A 30 -6.554 -5.030 -1.567 1.00 0.00 C ATOM 444 O HIS A 30 -5.748 -5.309 -0.678 1.00 0.00 O ATOM 445 CB HIS A 30 -7.599 -2.879 -0.835 1.00 0.00 C ATOM 446 CG HIS A 30 -7.794 -1.412 -1.071 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.605 -0.660 -2.181 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.234 -0.545 -0.093 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.933 0.633 -1.858 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.309 0.676 -0.591 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.528 -3.192 -3.108 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.867 -3.073 -2.089 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.574 -3.355 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.071 -3.020 0.108 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.279 -0.993 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.479 -0.821 0.922 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.891 1.478 -2.529 1.00 0.00 H new ATOM 459 N TYR A 31 -7.234 -5.951 -2.240 1.00 0.00 N ATOM 460 CA TYR A 31 -7.072 -7.374 -1.966 1.00 0.00 C ATOM 461 C TYR A 31 -6.899 -8.161 -3.262 1.00 0.00 C ATOM 462 O TYR A 31 -7.840 -8.756 -3.787 1.00 0.00 O ATOM 463 CB TYR A 31 -8.277 -7.907 -1.189 1.00 0.00 C ATOM 464 CG TYR A 31 -8.633 -7.075 0.021 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.758 -6.964 1.094 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.845 -6.398 0.091 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.079 -6.205 2.204 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.174 -5.636 1.196 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.288 -5.542 2.248 1.00 0.00 C ATOM 470 OH TYR A 31 -9.614 -4.785 3.351 1.00 0.00 O ATOM 0 H TYR A 31 -7.903 -5.738 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.174 -7.502 -1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.138 -7.950 -1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.070 -8.928 -0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.810 -7.480 1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.541 -6.469 -0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.388 -6.132 3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.120 -5.117 1.235 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.499 -4.384 3.222 1.00 0.00 H new ATOM 480 N PRO A 32 -5.665 -8.167 -3.789 1.00 0.00 N ATOM 481 CA PRO A 32 -5.337 -8.878 -5.028 1.00 0.00 C ATOM 482 C PRO A 32 -5.377 -10.393 -4.855 1.00 0.00 C ATOM 483 O PRO A 32 -4.449 -10.989 -4.307 1.00 0.00 O ATOM 484 CB PRO A 32 -3.912 -8.413 -5.338 1.00 0.00 C ATOM 485 CG PRO A 32 -3.344 -8.025 -4.016 1.00 0.00 C ATOM 486 CD PRO A 32 -4.495 -7.481 -3.215 1.00 0.00 C ATOM 0 HA PRO A 32 -6.052 -8.663 -5.822 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.328 -9.208 -5.802 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.912 -7.572 -6.031 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.893 -8.883 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.561 -7.276 -4.132 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.383 -7.698 -2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.576 -6.398 -3.312 1.00 0.00 H new ATOM 494 N ASP A 33 -6.455 -11.010 -5.325 1.00 0.00 N ATOM 495 CA ASP A 33 -6.615 -12.455 -5.224 1.00 0.00 C ATOM 496 C ASP A 33 -5.425 -13.179 -5.848 1.00 0.00 C ATOM 497 O ASP A 33 -4.497 -12.548 -6.352 1.00 0.00 O ATOM 498 CB ASP A 33 -7.911 -12.897 -5.907 1.00 0.00 C ATOM 499 CG ASP A 33 -9.120 -12.138 -5.397 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.162 -11.832 -4.187 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.025 -11.850 -6.208 1.00 0.00 O ATOM 0 H ASP A 33 -7.232 -10.531 -5.780 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.664 -12.716 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.820 -12.750 -6.983 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.059 -13.964 -5.743 1.00 0.00 H new ATOM 506 N VAL A 34 -5.460 -14.507 -5.810 1.00 0.00 N ATOM 507 CA VAL A 34 -4.386 -15.316 -6.371 1.00 0.00 C ATOM 508 C VAL A 34 -4.131 -14.956 -7.830 1.00 0.00 C ATOM 509 O VAL A 34 -2.988 -14.940 -8.287 1.00 0.00 O ATOM 510 CB VAL A 34 -4.705 -16.820 -6.273 1.00 0.00 C ATOM 511 CG1 VAL A 34 -5.954 -17.154 -7.073 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.521 -17.648 -6.747 1.00 0.00 C ATOM 0 H VAL A 34 -6.221 -15.045 -5.396 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.492 -15.103 -5.786 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.895 -17.066 -5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.164 -18.221 -6.992 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.799 -16.587 -6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.796 -16.894 -8.120 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.764 -18.708 -6.671 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.296 -17.401 -7.785 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.652 -17.430 -6.126 1.00 0.00 H new ATOM 522 N PHE A 35 -5.204 -14.666 -8.558 1.00 0.00 N ATOM 523 CA PHE A 35 -5.097 -14.306 -9.967 1.00 0.00 C ATOM 524 C PHE A 35 -4.312 -13.009 -10.139 1.00 0.00 C ATOM 525 O PHE A 35 -3.755 -12.746 -11.204 1.00 0.00 O ATOM 526 CB PHE A 35 -6.490 -14.158 -10.584 1.00 0.00 C ATOM 527 CG PHE A 35 -7.093 -15.461 -11.024 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.376 -16.336 -11.824 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.377 -15.811 -10.639 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.927 -17.537 -12.231 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.933 -17.010 -11.042 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.208 -17.873 -11.840 1.00 0.00 C ATOM 0 H PHE A 35 -6.157 -14.673 -8.196 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.562 -15.105 -10.481 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.152 -13.688 -9.857 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.429 -13.487 -11.441 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.374 -16.077 -12.133 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.950 -15.139 -10.017 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.357 -18.211 -12.853 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.934 -17.272 -10.733 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.642 -18.809 -12.158 1.00 0.00 H new ATOM 542 N ALA A 36 -4.274 -12.204 -9.083 1.00 0.00 N ATOM 543 CA ALA A 36 -3.555 -10.936 -9.116 1.00 0.00 C ATOM 544 C ALA A 36 -2.131 -11.098 -8.596 1.00 0.00 C ATOM 545 O ALA A 36 -1.171 -10.702 -9.257 1.00 0.00 O ATOM 546 CB ALA A 36 -4.300 -9.887 -8.303 1.00 0.00 C ATOM 0 H ALA A 36 -4.732 -12.407 -8.194 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.499 -10.605 -10.153 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.753 -8.945 -8.336 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.296 -9.743 -8.721 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.385 -10.221 -7.269 1.00 0.00 H new ATOM 552 N ARG A 37 -2.002 -11.680 -7.409 1.00 0.00 N ATOM 553 CA ARG A 37 -0.694 -11.891 -6.800 1.00 0.00 C ATOM 554 C ARG A 37 0.191 -12.751 -7.698 1.00 0.00 C ATOM 555 O ARG A 37 1.392 -12.511 -7.814 1.00 0.00 O ATOM 556 CB ARG A 37 -0.848 -12.556 -5.430 1.00 0.00 C ATOM 557 CG ARG A 37 -1.206 -11.584 -4.318 1.00 0.00 C ATOM 558 CD ARG A 37 -0.665 -12.049 -2.975 1.00 0.00 C ATOM 559 NE ARG A 37 -1.456 -13.141 -2.415 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.649 -12.973 -1.856 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.186 -11.763 -1.784 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.308 -14.017 -1.369 1.00 0.00 N ATOM 0 H ARG A 37 -2.787 -12.014 -6.850 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.218 -10.919 -6.674 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.620 -13.323 -5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.083 -13.061 -5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.804 -10.598 -4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.289 -11.480 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.369 -12.374 -3.093 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.658 -11.212 -2.277 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.071 -14.085 -2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.683 -10.959 -2.158 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.102 -11.636 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.898 -14.949 -1.424 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.224 -13.887 -0.940 1.00 0.00 H new ATOM 576 N GLU A 38 -0.412 -13.754 -8.329 1.00 0.00 N ATOM 577 CA GLU A 38 0.323 -14.649 -9.214 1.00 0.00 C ATOM 578 C GLU A 38 0.875 -13.892 -10.418 1.00 0.00 C ATOM 579 O GLU A 38 2.081 -13.886 -10.662 1.00 0.00 O ATOM 580 CB GLU A 38 -0.581 -15.790 -9.687 1.00 0.00 C ATOM 581 CG GLU A 38 -0.745 -16.901 -8.664 1.00 0.00 C ATOM 582 CD GLU A 38 -1.389 -18.144 -9.249 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.332 -17.998 -10.055 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.951 -19.259 -8.901 1.00 0.00 O ATOM 0 H GLU A 38 -1.406 -13.967 -8.244 1.00 0.00 H new ATOM 0 HA GLU A 38 1.160 -15.065 -8.653 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.563 -15.386 -9.933 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.171 -16.211 -10.605 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.232 -17.161 -8.256 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.352 -16.539 -7.834 1.00 0.00 H new ATOM 591 N ARG A 39 -0.017 -13.253 -11.168 1.00 0.00 N ATOM 592 CA ARG A 39 0.380 -12.493 -12.347 1.00 0.00 C ATOM 593 C ARG A 39 1.432 -11.446 -11.992 1.00 0.00 C ATOM 594 O ARG A 39 2.421 -11.276 -12.706 1.00 0.00 O ATOM 595 CB ARG A 39 -0.838 -11.814 -12.977 1.00 0.00 C ATOM 596 CG ARG A 39 -1.538 -12.666 -14.023 1.00 0.00 C ATOM 597 CD ARG A 39 -2.247 -11.807 -15.057 1.00 0.00 C ATOM 598 NE ARG A 39 -3.386 -11.092 -14.486 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.281 -10.434 -15.216 1.00 0.00 C ATOM 600 NH1 ARG A 39 -4.169 -10.402 -16.537 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.289 -9.809 -14.624 1.00 0.00 N ATOM 0 H ARG A 39 -1.019 -13.247 -10.980 1.00 0.00 H new ATOM 0 HA ARG A 39 0.813 -13.188 -13.066 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.550 -11.562 -12.191 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.524 -10.876 -13.436 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.809 -13.307 -14.519 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.260 -13.322 -13.536 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.542 -11.090 -15.477 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.589 -12.437 -15.879 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.501 -11.098 -13.472 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.395 -10.883 -16.995 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.857 -9.896 -17.095 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.378 -9.833 -13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.976 -9.304 -15.184 1.00 0.00 H new ATOM 615 N LEU A 40 1.212 -10.748 -10.882 1.00 0.00 N ATOM 616 CA LEU A 40 2.141 -9.718 -10.430 1.00 0.00 C ATOM 617 C LEU A 40 3.469 -10.332 -10.001 1.00 0.00 C ATOM 618 O LEU A 40 4.534 -9.763 -10.242 1.00 0.00 O ATOM 619 CB LEU A 40 1.532 -8.928 -9.270 1.00 0.00 C ATOM 620 CG LEU A 40 2.061 -7.506 -9.076 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.236 -6.515 -9.882 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.055 -7.134 -7.601 1.00 0.00 C ATOM 0 H LEU A 40 0.399 -10.877 -10.279 1.00 0.00 H new ATOM 0 HA LEU A 40 2.328 -9.041 -11.264 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.453 -8.876 -9.419 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.700 -9.486 -8.349 1.00 0.00 H new ATOM 0 HG LEU A 40 3.089 -7.467 -9.436 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.627 -5.509 -9.732 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.291 -6.771 -10.940 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.198 -6.554 -9.553 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.434 -6.119 -7.480 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.037 -7.189 -7.216 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.690 -7.827 -7.048 1.00 0.00 H new ATOM 634 N ALA A 41 3.399 -11.497 -9.366 1.00 0.00 N ATOM 635 CA ALA A 41 4.596 -12.191 -8.907 1.00 0.00 C ATOM 636 C ALA A 41 5.680 -12.182 -9.978 1.00 0.00 C ATOM 637 O ALA A 41 6.864 -12.033 -9.677 1.00 0.00 O ATOM 638 CB ALA A 41 4.257 -13.619 -8.507 1.00 0.00 C ATOM 0 H ALA A 41 2.525 -11.980 -9.158 1.00 0.00 H new ATOM 0 HA ALA A 41 4.981 -11.663 -8.034 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.160 -14.126 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.522 -13.607 -7.702 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.846 -14.149 -9.366 1.00 0.00 H new ATOM 644 N ALA A 42 5.268 -12.343 -11.232 1.00 0.00 N ATOM 645 CA ALA A 42 6.205 -12.352 -12.348 1.00 0.00 C ATOM 646 C ALA A 42 6.374 -10.955 -12.935 1.00 0.00 C ATOM 647 O ALA A 42 7.305 -10.700 -13.699 1.00 0.00 O ATOM 648 CB ALA A 42 5.737 -13.325 -13.422 1.00 0.00 C ATOM 0 H ALA A 42 4.292 -12.469 -11.500 1.00 0.00 H new ATOM 0 HA ALA A 42 7.175 -12.680 -11.973 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.446 -13.322 -14.250 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.675 -14.329 -13.001 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.755 -13.022 -13.784 1.00 0.00 H new ATOM 654 N LYS A 43 5.467 -10.054 -12.574 1.00 0.00 N ATOM 655 CA LYS A 43 5.515 -8.681 -13.064 1.00 0.00 C ATOM 656 C LYS A 43 6.572 -7.873 -12.317 1.00 0.00 C ATOM 657 O LYS A 43 7.189 -6.970 -12.881 1.00 0.00 O ATOM 658 CB LYS A 43 4.146 -8.014 -12.910 1.00 0.00 C ATOM 659 CG LYS A 43 4.089 -6.605 -13.473 1.00 0.00 C ATOM 660 CD LYS A 43 2.669 -6.210 -13.845 1.00 0.00 C ATOM 661 CE LYS A 43 2.457 -4.710 -13.717 1.00 0.00 C ATOM 662 NZ LYS A 43 3.421 -3.940 -14.550 1.00 0.00 N ATOM 0 H LYS A 43 4.689 -10.250 -11.944 1.00 0.00 H new ATOM 0 HA LYS A 43 5.783 -8.708 -14.120 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.395 -8.626 -13.409 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.882 -7.985 -11.853 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.482 -5.902 -12.738 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.729 -6.538 -14.353 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.459 -6.522 -14.868 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.964 -6.735 -13.201 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.439 -4.460 -14.016 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.564 -4.416 -12.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.131 -2.942 -14.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.372 -4.010 -14.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.435 -4.329 -15.514 1.00 0.00 H new ATOM 676 N ILE A 44 6.777 -8.206 -11.047 1.00 0.00 N ATOM 677 CA ILE A 44 7.761 -7.513 -10.225 1.00 0.00 C ATOM 678 C ILE A 44 8.847 -8.469 -9.745 1.00 0.00 C ATOM 679 O ILE A 44 9.805 -8.058 -9.091 1.00 0.00 O ATOM 680 CB ILE A 44 7.103 -6.845 -9.002 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.245 -7.858 -8.241 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.265 -5.653 -9.437 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.535 -7.267 -7.043 1.00 0.00 C ATOM 0 H ILE A 44 6.275 -8.952 -10.565 1.00 0.00 H new ATOM 0 HA ILE A 44 8.210 -6.742 -10.852 1.00 0.00 H new ATOM 0 HB ILE A 44 7.888 -6.488 -8.335 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.505 -8.279 -8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.877 -8.681 -7.909 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.807 -5.192 -8.562 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.902 -4.925 -9.940 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.485 -5.987 -10.121 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.946 -8.041 -6.551 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.271 -6.871 -6.343 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.876 -6.463 -7.371 1.00 0.00 H new ATOM 695 N ASP A 45 8.691 -9.747 -10.076 1.00 0.00 N ATOM 696 CA ASP A 45 9.661 -10.762 -9.681 1.00 0.00 C ATOM 697 C ASP A 45 9.661 -10.954 -8.168 1.00 0.00 C ATOM 698 O ASP A 45 10.709 -10.888 -7.522 1.00 0.00 O ATOM 699 CB ASP A 45 11.061 -10.374 -10.159 1.00 0.00 C ATOM 700 CG ASP A 45 11.939 -11.581 -10.420 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.475 -12.515 -11.108 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.091 -11.593 -9.938 1.00 0.00 O ATOM 0 H ASP A 45 7.903 -10.104 -10.616 1.00 0.00 H new ATOM 0 HA ASP A 45 9.375 -11.704 -10.148 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.979 -9.784 -11.072 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.534 -9.739 -9.410 1.00 0.00 H new ATOM 707 N LEU A 46 8.481 -11.190 -7.606 1.00 0.00 N ATOM 708 CA LEU A 46 8.343 -11.391 -6.168 1.00 0.00 C ATOM 709 C LEU A 46 7.447 -12.588 -5.868 1.00 0.00 C ATOM 710 O LEU A 46 6.530 -12.912 -6.622 1.00 0.00 O ATOM 711 CB LEU A 46 7.771 -10.134 -5.510 1.00 0.00 C ATOM 712 CG LEU A 46 8.782 -9.046 -5.149 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.068 -7.764 -4.752 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.697 -9.517 -4.029 1.00 0.00 C ATOM 0 H LEU A 46 7.605 -11.247 -8.125 1.00 0.00 H new ATOM 0 HA LEU A 46 9.333 -11.590 -5.758 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.028 -9.703 -6.181 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.247 -10.430 -4.602 1.00 0.00 H new ATOM 0 HG LEU A 46 9.393 -8.840 -6.028 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.804 -7.001 -4.498 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.456 -7.416 -5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.431 -7.955 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.410 -8.729 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.101 -9.752 -3.147 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.237 -10.408 -4.350 1.00 0.00 H new ATOM 726 N PRO A 47 7.717 -13.262 -4.740 1.00 0.00 N ATOM 727 CA PRO A 47 6.945 -14.432 -4.313 1.00 0.00 C ATOM 728 C PRO A 47 5.532 -14.065 -3.872 1.00 0.00 C ATOM 729 O PRO A 47 5.334 -13.102 -3.133 1.00 0.00 O ATOM 730 CB PRO A 47 7.751 -14.975 -3.129 1.00 0.00 C ATOM 731 CG PRO A 47 8.492 -13.797 -2.602 1.00 0.00 C ATOM 732 CD PRO A 47 8.797 -12.932 -3.794 1.00 0.00 C ATOM 0 HA PRO A 47 6.812 -15.150 -5.122 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.098 -15.404 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.434 -15.764 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.893 -13.255 -1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.408 -14.106 -2.099 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.794 -11.874 -3.534 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.779 -13.155 -4.211 1.00 0.00 H new ATOM 740 N GLU A 48 4.554 -14.840 -4.331 1.00 0.00 N ATOM 741 CA GLU A 48 3.160 -14.595 -3.983 1.00 0.00 C ATOM 742 C GLU A 48 3.012 -14.316 -2.489 1.00 0.00 C ATOM 743 O GLU A 48 2.085 -13.627 -2.065 1.00 0.00 O ATOM 744 CB GLU A 48 2.294 -15.795 -4.376 1.00 0.00 C ATOM 745 CG GLU A 48 0.864 -15.424 -4.727 1.00 0.00 C ATOM 746 CD GLU A 48 -0.043 -16.634 -4.835 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.473 -17.739 -5.108 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.267 -16.478 -4.646 1.00 0.00 O ATOM 0 H GLU A 48 4.702 -15.642 -4.944 1.00 0.00 H new ATOM 0 HA GLU A 48 2.824 -13.717 -4.534 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.750 -16.298 -5.229 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.284 -16.510 -3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.472 -14.747 -3.968 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.855 -14.882 -5.673 1.00 0.00 H new ATOM 755 N ALA A 49 3.935 -14.855 -1.699 1.00 0.00 N ATOM 756 CA ALA A 49 3.909 -14.664 -0.254 1.00 0.00 C ATOM 757 C ALA A 49 4.267 -13.228 0.115 1.00 0.00 C ATOM 758 O ALA A 49 3.642 -12.628 0.991 1.00 0.00 O ATOM 759 CB ALA A 49 4.859 -15.639 0.425 1.00 0.00 C ATOM 0 H ALA A 49 4.710 -15.427 -2.035 1.00 0.00 H new ATOM 0 HA ALA A 49 2.896 -14.860 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.829 -15.485 1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.557 -16.661 0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.873 -15.471 0.063 1.00 0.00 H new ATOM 765 N ARG A 50 5.276 -12.684 -0.556 1.00 0.00 N ATOM 766 CA ARG A 50 5.718 -11.319 -0.297 1.00 0.00 C ATOM 767 C ARG A 50 4.596 -10.321 -0.572 1.00 0.00 C ATOM 768 O ARG A 50 4.231 -9.528 0.295 1.00 0.00 O ATOM 769 CB ARG A 50 6.937 -10.982 -1.158 1.00 0.00 C ATOM 770 CG ARG A 50 8.262 -11.327 -0.498 1.00 0.00 C ATOM 771 CD ARG A 50 8.768 -10.184 0.368 1.00 0.00 C ATOM 772 NE ARG A 50 9.788 -10.624 1.314 1.00 0.00 N ATOM 773 CZ ARG A 50 11.061 -10.814 0.987 1.00 0.00 C ATOM 774 NH1 ARG A 50 11.469 -10.601 -0.256 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.931 -11.215 1.906 1.00 0.00 N ATOM 0 H ARG A 50 5.803 -13.167 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 50 5.994 -11.248 0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.862 -11.517 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.923 -9.917 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.143 -12.222 0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.002 -11.559 -1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.179 -9.401 -0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.933 -9.746 0.914 1.00 0.00 H new ATOM 0 HE ARG A 50 9.508 -10.795 2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.804 -10.290 -0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 50 12.447 -10.748 -0.504 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.622 -11.378 2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 50 12.909 -11.361 1.654 1.00 0.00 H new ATOM 789 N ILE A 51 4.054 -10.369 -1.785 1.00 0.00 N ATOM 790 CA ILE A 51 2.974 -9.471 -2.173 1.00 0.00 C ATOM 791 C ILE A 51 1.946 -9.333 -1.057 1.00 0.00 C ATOM 792 O ILE A 51 1.510 -8.227 -0.736 1.00 0.00 O ATOM 793 CB ILE A 51 2.266 -9.962 -3.451 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.226 -9.915 -4.641 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.029 -9.122 -3.727 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.828 -10.835 -5.775 1.00 0.00 C ATOM 0 H ILE A 51 4.345 -11.020 -2.515 1.00 0.00 H new ATOM 0 HA ILE A 51 3.426 -8.499 -2.368 1.00 0.00 H new ATOM 0 HB ILE A 51 1.953 -10.995 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.279 -8.892 -5.015 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.227 -10.182 -4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.540 -9.481 -4.633 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.340 -9.202 -2.886 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.319 -8.080 -3.860 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.553 -10.750 -6.584 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.803 -11.864 -5.417 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.841 -10.554 -6.142 1.00 0.00 H new ATOM 808 N GLN A 52 1.563 -10.462 -0.469 1.00 0.00 N ATOM 809 CA GLN A 52 0.586 -10.466 0.613 1.00 0.00 C ATOM 810 C GLN A 52 0.978 -9.475 1.705 1.00 0.00 C ATOM 811 O GLN A 52 0.190 -8.609 2.083 1.00 0.00 O ATOM 812 CB GLN A 52 0.455 -11.870 1.206 1.00 0.00 C ATOM 813 CG GLN A 52 0.540 -12.978 0.168 1.00 0.00 C ATOM 814 CD GLN A 52 -0.266 -14.202 0.554 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.335 -14.091 1.156 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.243 -15.380 0.209 1.00 0.00 N ATOM 0 H GLN A 52 1.914 -11.385 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.376 -10.162 0.200 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.240 -12.017 1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.497 -11.947 1.730 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.184 -12.601 -0.791 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.583 -13.263 0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.132 -15.425 -0.289 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.255 -16.239 0.442 1.00 0.00 H new ATOM 825 N VAL A 53 2.202 -9.610 2.208 1.00 0.00 N ATOM 826 CA VAL A 53 2.699 -8.726 3.255 1.00 0.00 C ATOM 827 C VAL A 53 2.663 -7.269 2.807 1.00 0.00 C ATOM 828 O VAL A 53 2.005 -6.435 3.428 1.00 0.00 O ATOM 829 CB VAL A 53 4.139 -9.092 3.661 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.602 -8.229 4.825 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.233 -10.570 4.012 1.00 0.00 C ATOM 0 H VAL A 53 2.867 -10.323 1.907 1.00 0.00 H new ATOM 0 HA VAL A 53 2.043 -8.854 4.116 1.00 0.00 H new ATOM 0 HB VAL A 53 4.797 -8.900 2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.621 -8.502 5.098 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.573 -7.179 4.533 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.943 -8.386 5.679 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.257 -10.812 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.564 -10.790 4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.946 -11.168 3.147 1.00 0.00 H new ATOM 841 N TRP A 54 3.377 -6.970 1.728 1.00 0.00 N ATOM 842 CA TRP A 54 3.427 -5.613 1.197 1.00 0.00 C ATOM 843 C TRP A 54 2.041 -4.978 1.194 1.00 0.00 C ATOM 844 O TRP A 54 1.875 -3.822 1.585 1.00 0.00 O ATOM 845 CB TRP A 54 4.002 -5.618 -0.220 1.00 0.00 C ATOM 846 CG TRP A 54 4.274 -4.246 -0.756 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.496 -3.658 -0.921 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.304 -3.290 -1.196 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.344 -2.393 -1.436 1.00 0.00 N ATOM 850 CE2 TRP A 54 4.009 -2.143 -1.615 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.910 -3.290 -1.279 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.364 -1.012 -2.107 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.270 -2.166 -1.767 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.997 -1.040 -2.177 1.00 0.00 C ATOM 0 H TRP A 54 3.929 -7.649 1.204 1.00 0.00 H new ATOM 0 HA TRP A 54 4.076 -5.021 1.843 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.928 -6.193 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.305 -6.128 -0.885 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.443 -4.120 -0.682 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.102 -1.745 -1.650 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.341 -4.154 -0.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.922 -0.143 -2.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.192 -2.155 -1.833 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.468 -0.178 -2.556 1.00 0.00 H new ATOM 865 N PHE A 55 1.047 -5.740 0.750 1.00 0.00 N ATOM 866 CA PHE A 55 -0.326 -5.251 0.695 1.00 0.00 C ATOM 867 C PHE A 55 -0.907 -5.102 2.098 1.00 0.00 C ATOM 868 O PHE A 55 -1.600 -4.130 2.395 1.00 0.00 O ATOM 869 CB PHE A 55 -1.196 -6.201 -0.131 1.00 0.00 C ATOM 870 CG PHE A 55 -1.227 -5.866 -1.594 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.123 -6.108 -2.397 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.359 -5.310 -2.167 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.149 -5.800 -3.744 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.391 -5.001 -3.514 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.284 -5.247 -4.304 1.00 0.00 C ATOM 0 H PHE A 55 1.166 -6.699 0.423 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.317 -4.271 0.218 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.827 -7.219 -0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.213 -6.181 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.767 -6.542 -1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.227 -5.116 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.718 -5.992 -4.359 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.280 -4.568 -3.948 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.306 -5.007 -5.357 1.00 0.00 H new ATOM 885 N SER A 56 -0.619 -6.074 2.957 1.00 0.00 N ATOM 886 CA SER A 56 -1.115 -6.054 4.328 1.00 0.00 C ATOM 887 C SER A 56 -0.753 -4.744 5.019 1.00 0.00 C ATOM 888 O SER A 56 -1.625 -4.016 5.491 1.00 0.00 O ATOM 889 CB SER A 56 -0.544 -7.235 5.117 1.00 0.00 C ATOM 890 OG SER A 56 -0.824 -7.107 6.501 1.00 0.00 O ATOM 0 H SER A 56 -0.045 -6.885 2.728 1.00 0.00 H new ATOM 0 HA SER A 56 -2.201 -6.139 4.296 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.968 -8.166 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.534 -7.291 4.964 1.00 0.00 H new ATOM 0 HG SER A 56 -0.450 -7.874 6.983 1.00 0.00 H new ATOM 896 N ASN A 57 0.543 -4.450 5.073 1.00 0.00 N ATOM 897 CA ASN A 57 1.023 -3.227 5.706 1.00 0.00 C ATOM 898 C ASN A 57 0.392 -1.996 5.061 1.00 0.00 C ATOM 899 O ASN A 57 0.073 -1.021 5.741 1.00 0.00 O ATOM 900 CB ASN A 57 2.547 -3.142 5.610 1.00 0.00 C ATOM 901 CG ASN A 57 3.241 -4.004 6.647 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.786 -3.496 7.628 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.224 -5.315 6.434 1.00 0.00 N ATOM 0 H ASN A 57 1.278 -5.042 4.686 1.00 0.00 H new ATOM 0 HA ASN A 57 0.733 -3.254 6.756 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.863 -3.451 4.614 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.859 -2.105 5.736 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.675 -5.945 7.097 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.760 -5.691 5.607 1.00 0.00 H new ATOM 910 N ARG A 58 0.215 -2.050 3.745 1.00 0.00 N ATOM 911 CA ARG A 58 -0.377 -0.941 3.007 1.00 0.00 C ATOM 912 C ARG A 58 -1.733 -0.560 3.594 1.00 0.00 C ATOM 913 O ARG A 58 -1.980 0.604 3.908 1.00 0.00 O ATOM 914 CB ARG A 58 -0.532 -1.307 1.531 1.00 0.00 C ATOM 915 CG ARG A 58 -0.701 -0.103 0.618 1.00 0.00 C ATOM 916 CD ARG A 58 0.567 0.734 0.561 1.00 0.00 C ATOM 917 NE ARG A 58 0.421 1.887 -0.323 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.213 3.003 0.022 1.00 0.00 C ATOM 919 NH1 ARG A 58 -0.758 3.116 1.226 1.00 0.00 N ATOM 920 NH2 ARG A 58 -0.303 4.009 -0.839 1.00 0.00 N ATOM 0 H ARG A 58 0.473 -2.850 3.168 1.00 0.00 H new ATOM 0 HA ARG A 58 0.290 -0.083 3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.343 -1.874 1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.395 -1.963 1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.962 -0.439 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.528 0.511 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.821 1.076 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.395 0.115 0.216 1.00 0.00 H new ATOM 0 HE ARG A 58 0.828 1.833 -1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.691 2.345 1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.244 3.974 1.487 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.114 3.926 -1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.790 4.865 -0.574 1.00 0.00 H new