USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 THR OG1 : rot 180:sc= -0.193 USER MOD Set 1.2: A 44 GLN : amide:sc= -1.04 K(o=-1.2,f=-2.2!) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN :FLIP amide:sc= -0.491 F(o=-1.2,f=-0.49) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.0032 (180deg=-0.406) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -6.08! C(o=-7!,f=-6.1!) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc=-0.00332 (180deg=-0.435) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= -0.519 USER MOD Single : A 48 HIS : no HD1:sc= -0.727 K(o=-0.73,f=-1.4) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.623 -1.309 -3.161 1.00 0.00 N ATOM 199 CA GLU A 15 9.946 -0.365 -2.097 1.00 0.00 C ATOM 200 C GLU A 15 8.677 0.237 -1.500 1.00 0.00 C ATOM 201 O GLU A 15 8.400 0.072 -0.313 1.00 0.00 O ATOM 202 CB GLU A 15 10.849 0.749 -2.630 1.00 0.00 C ATOM 203 CG GLU A 15 12.314 0.353 -2.723 1.00 0.00 C ATOM 204 CD GLU A 15 13.022 0.422 -1.384 1.00 0.00 C ATOM 205 OE1 GLU A 15 13.005 -0.587 -0.650 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.595 1.487 -1.072 1.00 0.00 O ATOM 0 HA GLU A 15 10.474 -0.908 -1.313 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.499 1.048 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.757 1.621 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.388 -0.660 -3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.820 1.009 -3.432 1.00 0.00 H new ATOM 213 N GLU A 16 7.911 0.935 -2.333 1.00 0.00 N ATOM 214 CA GLU A 16 6.673 1.563 -1.887 1.00 0.00 C ATOM 215 C GLU A 16 5.833 0.587 -1.067 1.00 0.00 C ATOM 216 O GLU A 16 5.194 0.973 -0.089 1.00 0.00 O ATOM 217 CB GLU A 16 5.867 2.063 -3.087 1.00 0.00 C ATOM 218 CG GLU A 16 6.361 3.388 -3.642 1.00 0.00 C ATOM 219 CD GLU A 16 6.031 3.565 -5.111 1.00 0.00 C ATOM 220 OE1 GLU A 16 4.921 3.167 -5.523 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.883 4.103 -5.850 1.00 0.00 O ATOM 0 H GLU A 16 8.126 1.080 -3.320 1.00 0.00 H new ATOM 0 HA GLU A 16 6.934 2.412 -1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.903 1.312 -3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.822 2.168 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.916 4.204 -3.073 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.440 3.455 -3.505 1.00 0.00 H new ATOM 228 N GLU A 17 5.841 -0.678 -1.475 1.00 0.00 N ATOM 229 CA GLU A 17 5.079 -1.709 -0.780 1.00 0.00 C ATOM 230 C GLU A 17 5.668 -1.982 0.601 1.00 0.00 C ATOM 231 O GLU A 17 5.029 -1.725 1.621 1.00 0.00 O ATOM 232 CB GLU A 17 5.056 -2.999 -1.601 1.00 0.00 C ATOM 233 CG GLU A 17 4.265 -2.884 -2.894 1.00 0.00 C ATOM 234 CD GLU A 17 4.422 -4.101 -3.784 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.542 -4.326 -4.289 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.426 -4.829 -3.977 1.00 0.00 O ATOM 0 H GLU A 17 6.366 -1.013 -2.283 1.00 0.00 H new ATOM 0 HA GLU A 17 4.058 -1.348 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.080 -3.288 -1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.630 -3.798 -0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.210 -2.744 -2.659 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.591 -1.997 -3.437 1.00 0.00 H new ATOM 243 N GLU A 18 6.889 -2.506 0.624 1.00 0.00 N ATOM 244 CA GLU A 18 7.563 -2.816 1.879 1.00 0.00 C ATOM 245 C GLU A 18 7.288 -1.740 2.925 1.00 0.00 C ATOM 246 O GLU A 18 6.775 -2.025 4.007 1.00 0.00 O ATOM 247 CB GLU A 18 9.071 -2.951 1.654 1.00 0.00 C ATOM 248 CG GLU A 18 9.469 -4.240 0.954 1.00 0.00 C ATOM 249 CD GLU A 18 9.571 -5.414 1.908 1.00 0.00 C ATOM 250 OE1 GLU A 18 8.514 -5.915 2.346 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.706 -5.832 2.216 1.00 0.00 O ATOM 0 H GLU A 18 7.431 -2.725 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 18 7.171 -3.764 2.247 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.419 -2.104 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.580 -2.898 2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.738 -4.469 0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.428 -4.097 0.455 1.00 0.00 H new ATOM 258 N LYS A 19 7.634 -0.500 2.594 1.00 0.00 N ATOM 259 CA LYS A 19 7.425 0.621 3.502 1.00 0.00 C ATOM 260 C LYS A 19 5.953 0.745 3.884 1.00 0.00 C ATOM 261 O LYS A 19 5.623 1.104 5.015 1.00 0.00 O ATOM 262 CB LYS A 19 7.907 1.923 2.857 1.00 0.00 C ATOM 263 CG LYS A 19 6.827 2.651 2.076 1.00 0.00 C ATOM 264 CD LYS A 19 7.420 3.506 0.969 1.00 0.00 C ATOM 265 CE LYS A 19 7.995 4.803 1.514 1.00 0.00 C ATOM 266 NZ LYS A 19 9.408 4.641 1.956 1.00 0.00 N ATOM 0 H LYS A 19 8.061 -0.247 1.703 1.00 0.00 H new ATOM 0 HA LYS A 19 8.003 0.435 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.289 2.584 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.740 1.701 2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.136 1.926 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.249 3.280 2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.203 2.947 0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.651 3.730 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.941 5.575 0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.389 5.145 2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.892 5.561 1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.427 4.281 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.893 3.968 1.329 1.00 0.00 H new ATOM 280 N LEU A 20 5.074 0.445 2.935 1.00 0.00 N ATOM 281 CA LEU A 20 3.636 0.521 3.173 1.00 0.00 C ATOM 282 C LEU A 20 3.215 -0.445 4.276 1.00 0.00 C ATOM 283 O LEU A 20 2.589 -0.047 5.259 1.00 0.00 O ATOM 284 CB LEU A 20 2.869 0.210 1.887 1.00 0.00 C ATOM 285 CG LEU A 20 1.362 0.463 1.926 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.073 1.907 2.305 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.729 0.126 0.583 1.00 0.00 C ATOM 0 H LEU A 20 5.331 0.147 1.994 1.00 0.00 H new ATOM 0 HA LEU A 20 3.399 1.535 3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.296 0.805 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.035 -0.837 1.633 1.00 0.00 H new ATOM 0 HG LEU A 20 0.924 -0.186 2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.005 2.069 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.492 2.116 3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.524 2.573 1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.344 0.312 0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.172 0.748 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.905 -0.924 0.351 1.00 0.00 H new ATOM 299 N LEU A 21 3.564 -1.716 4.107 1.00 0.00 N ATOM 300 CA LEU A 21 3.224 -2.740 5.090 1.00 0.00 C ATOM 301 C LEU A 21 3.716 -2.345 6.479 1.00 0.00 C ATOM 302 O LEU A 21 3.068 -2.639 7.484 1.00 0.00 O ATOM 303 CB LEU A 21 3.830 -4.084 4.685 1.00 0.00 C ATOM 304 CG LEU A 21 3.195 -4.769 3.474 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.089 -5.714 3.915 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.657 -3.734 2.497 1.00 0.00 C ATOM 0 H LEU A 21 4.082 -2.062 3.299 1.00 0.00 H new ATOM 0 HA LEU A 21 2.138 -2.833 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.890 -3.935 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.764 -4.761 5.537 1.00 0.00 H new ATOM 0 HG LEU A 21 3.963 -5.353 2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.649 -6.192 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.503 -6.476 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.321 -5.152 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.209 -4.240 1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.903 -3.123 2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.473 -3.097 2.155 1.00 0.00 H new ATOM 318 N HIS A 22 4.863 -1.676 6.528 1.00 0.00 N ATOM 319 CA HIS A 22 5.440 -1.239 7.794 1.00 0.00 C ATOM 320 C HIS A 22 4.623 -0.101 8.399 1.00 0.00 C ATOM 321 O HIS A 22 4.015 -0.255 9.459 1.00 0.00 O ATOM 322 CB HIS A 22 6.888 -0.791 7.591 1.00 0.00 C ATOM 323 CG HIS A 22 7.614 -0.513 8.871 1.00 0.00 C ATOM 324 ND1 HIS A 22 7.995 0.656 9.437 1.00 0.00 N flip ATOM 325 CD2 HIS A 22 8.034 -1.508 9.729 1.00 0.00 C flip ATOM 326 CE1 HIS A 22 8.631 0.350 10.615 1.00 0.00 C flip ATOM 327 NE2 HIS A 22 8.641 -0.962 10.768 1.00 0.00 N flip ATOM 0 H HIS A 22 5.411 -1.425 5.706 1.00 0.00 H new ATOM 0 HA HIS A 22 5.422 -2.083 8.484 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.424 -1.563 7.039 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.899 0.108 6.974 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.889 -2.567 9.576 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.054 1.066 11.304 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.048 -1.468 11.555 1.00 0.00 H new ATOM 336 N LEU A 23 4.613 1.040 7.719 1.00 0.00 N ATOM 337 CA LEU A 23 3.871 2.205 8.190 1.00 0.00 C ATOM 338 C LEU A 23 2.408 1.853 8.440 1.00 0.00 C ATOM 339 O LEU A 23 1.877 2.100 9.522 1.00 0.00 O ATOM 340 CB LEU A 23 3.968 3.341 7.171 1.00 0.00 C ATOM 341 CG LEU A 23 5.176 4.268 7.311 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.616 4.781 5.949 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.854 5.427 8.242 1.00 0.00 C ATOM 0 H LEU A 23 5.110 1.184 6.840 1.00 0.00 H new ATOM 0 HA LEU A 23 4.313 2.531 9.131 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.984 2.905 6.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.063 3.944 7.242 1.00 0.00 H new ATOM 0 HG LEU A 23 5.998 3.699 7.744 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.477 5.439 6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.889 3.938 5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.798 5.334 5.487 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.725 6.076 8.330 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.017 5.996 7.838 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.589 5.040 9.226 1.00 0.00 H new ATOM 355 N ALA A 24 1.763 1.274 7.433 1.00 0.00 N ATOM 356 CA ALA A 24 0.363 0.885 7.545 1.00 0.00 C ATOM 357 C ALA A 24 0.092 0.187 8.873 1.00 0.00 C ATOM 358 O ALA A 24 -0.860 0.520 9.579 1.00 0.00 O ATOM 359 CB ALA A 24 -0.029 -0.016 6.383 1.00 0.00 C ATOM 0 H ALA A 24 2.188 1.064 6.530 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.244 1.790 7.510 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.077 -0.299 6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.118 0.517 5.444 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.591 -0.912 6.392 1.00 0.00 H new ATOM 365 N LYS A 25 0.935 -0.784 9.209 1.00 0.00 N ATOM 366 CA LYS A 25 0.788 -1.529 10.453 1.00 0.00 C ATOM 367 C LYS A 25 1.102 -0.647 11.657 1.00 0.00 C ATOM 368 O LYS A 25 0.427 -0.719 12.685 1.00 0.00 O ATOM 369 CB LYS A 25 1.707 -2.753 10.451 1.00 0.00 C ATOM 370 CG LYS A 25 1.862 -3.400 11.816 1.00 0.00 C ATOM 371 CD LYS A 25 3.025 -2.802 12.589 1.00 0.00 C ATOM 372 CE LYS A 25 4.314 -3.568 12.338 1.00 0.00 C ATOM 373 NZ LYS A 25 5.095 -2.985 11.212 1.00 0.00 N ATOM 0 H LYS A 25 1.728 -1.073 8.636 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.248 -1.860 10.528 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.314 -3.491 9.751 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.690 -2.458 10.084 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.942 -3.273 12.386 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.017 -4.472 11.696 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.158 -1.760 12.300 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.797 -2.810 13.655 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.922 -3.563 13.243 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.080 -4.610 12.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.078 -3.321 11.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.673 -3.279 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.080 -1.947 11.280 1.00 0.00 H new ATOM 387 N LEU A 26 2.127 0.187 11.522 1.00 0.00 N ATOM 388 CA LEU A 26 2.529 1.085 12.599 1.00 0.00 C ATOM 389 C LEU A 26 1.370 1.981 13.022 1.00 0.00 C ATOM 390 O LEU A 26 1.027 2.052 14.202 1.00 0.00 O ATOM 391 CB LEU A 26 3.716 1.943 12.157 1.00 0.00 C ATOM 392 CG LEU A 26 5.055 1.218 12.020 1.00 0.00 C ATOM 393 CD1 LEU A 26 5.946 1.926 11.011 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.749 1.119 13.370 1.00 0.00 C ATOM 0 H LEU A 26 2.695 0.260 10.678 1.00 0.00 H new ATOM 0 HA LEU A 26 2.825 0.477 13.454 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.472 2.398 11.197 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.837 2.756 12.873 1.00 0.00 H new ATOM 0 HG LEU A 26 4.863 0.208 11.658 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.894 1.395 10.927 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.453 1.943 10.039 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.130 2.948 11.342 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.700 0.600 13.253 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.928 2.120 13.762 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.117 0.565 14.064 1.00 0.00 H new ATOM 406 N MET A 27 0.768 2.661 12.051 1.00 0.00 N ATOM 407 CA MET A 27 -0.356 3.549 12.324 1.00 0.00 C ATOM 408 C MET A 27 -1.472 3.342 11.305 1.00 0.00 C ATOM 409 O MET A 27 -1.553 4.031 10.288 1.00 0.00 O ATOM 410 CB MET A 27 0.104 5.008 12.305 1.00 0.00 C ATOM 411 CG MET A 27 1.388 5.251 13.081 1.00 0.00 C ATOM 412 SD MET A 27 1.903 6.979 13.047 1.00 0.00 S ATOM 413 CE MET A 27 2.954 6.990 11.596 1.00 0.00 C ATOM 0 H MET A 27 1.040 2.614 11.069 1.00 0.00 H new ATOM 0 HA MET A 27 -0.744 3.310 13.314 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.249 5.321 11.271 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.686 5.635 12.720 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.248 4.938 14.116 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.182 4.631 12.665 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.350 7.994 11.441 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.779 6.292 11.739 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.373 6.691 10.724 1.00 0.00 H new ATOM 423 N PRO A 28 -2.354 2.370 11.581 1.00 0.00 N ATOM 424 CA PRO A 28 -3.481 2.050 10.701 1.00 0.00 C ATOM 425 C PRO A 28 -4.542 3.145 10.696 1.00 0.00 C ATOM 426 O PRO A 28 -5.467 3.124 9.884 1.00 0.00 O ATOM 427 CB PRO A 28 -4.046 0.761 11.302 1.00 0.00 C ATOM 428 CG PRO A 28 -3.647 0.805 12.737 1.00 0.00 C ATOM 429 CD PRO A 28 -2.318 1.508 12.775 1.00 0.00 C ATOM 0 HA PRO A 28 -3.170 1.951 9.661 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.130 0.716 11.194 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.639 -0.119 10.805 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.388 1.339 13.332 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.569 -0.200 13.152 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.198 2.091 13.688 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.489 0.802 12.736 1.00 0.00 H new ATOM 437 N THR A 29 -4.402 4.103 11.607 1.00 0.00 N ATOM 438 CA THR A 29 -5.348 5.206 11.708 1.00 0.00 C ATOM 439 C THR A 29 -4.647 6.549 11.535 1.00 0.00 C ATOM 440 O THR A 29 -5.087 7.562 12.077 1.00 0.00 O ATOM 441 CB THR A 29 -6.083 5.194 13.062 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.134 5.179 14.134 1.00 0.00 O ATOM 443 CG2 THR A 29 -6.997 3.983 13.170 1.00 0.00 C ATOM 0 H THR A 29 -3.641 4.137 12.286 1.00 0.00 H new ATOM 0 HA THR A 29 -6.075 5.073 10.907 1.00 0.00 H new ATOM 0 HB THR A 29 -6.691 6.096 13.129 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.609 5.173 14.991 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.505 3.996 14.134 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.736 4.013 12.370 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.405 3.072 13.084 1.00 0.00 H new ATOM 451 N GLN A 30 -3.556 6.548 10.777 1.00 0.00 N ATOM 452 CA GLN A 30 -2.795 7.768 10.533 1.00 0.00 C ATOM 453 C GLN A 30 -2.428 7.895 9.058 1.00 0.00 C ATOM 454 O GLN A 30 -1.352 8.386 8.716 1.00 0.00 O ATOM 455 CB GLN A 30 -1.527 7.783 11.389 1.00 0.00 C ATOM 456 CG GLN A 30 -1.802 7.882 12.881 1.00 0.00 C ATOM 457 CD GLN A 30 -2.726 9.032 13.229 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.743 8.750 14.036 1.00 0.00 O flip ATOM 459 NE2 GLN A 30 -2.530 10.160 12.778 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.179 5.717 10.321 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.421 8.617 10.807 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.955 6.876 11.193 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.904 8.624 11.086 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.244 6.948 13.228 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.859 8.005 13.413 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.736 10.332 12.161 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.162 10.923 13.021 1.00 0.00 H new ATOM 468 N TRP A 31 -3.329 7.451 8.189 1.00 0.00 N ATOM 469 CA TRP A 31 -3.100 7.515 6.751 1.00 0.00 C ATOM 470 C TRP A 31 -2.708 8.925 6.324 1.00 0.00 C ATOM 471 O TRP A 31 -1.874 9.106 5.437 1.00 0.00 O ATOM 472 CB TRP A 31 -4.352 7.069 5.993 1.00 0.00 C ATOM 473 CG TRP A 31 -4.838 5.710 6.398 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.966 5.423 7.114 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.212 4.455 6.112 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.077 4.065 7.291 1.00 0.00 N ATOM 477 CE2 TRP A 31 -5.015 3.449 6.685 1.00 0.00 C ATOM 478 CE3 TRP A 31 -3.052 4.083 5.427 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.692 2.098 6.592 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.734 2.742 5.336 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.551 1.762 5.916 1.00 0.00 C ATOM 0 H TRP A 31 -4.225 7.043 8.456 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.278 6.841 6.510 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.147 7.796 6.159 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.140 7.068 4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.667 6.156 7.486 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.829 3.592 7.793 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.416 4.831 4.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.320 1.341 7.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.840 2.443 4.809 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.275 0.722 5.828 1.00 0.00 H new ATOM 492 N ARG A 32 -3.314 9.921 6.962 1.00 0.00 N ATOM 493 CA ARG A 32 -3.029 11.316 6.647 1.00 0.00 C ATOM 494 C ARG A 32 -1.581 11.663 6.981 1.00 0.00 C ATOM 495 O ARG A 32 -1.027 12.632 6.460 1.00 0.00 O ATOM 496 CB ARG A 32 -3.976 12.239 7.416 1.00 0.00 C ATOM 497 CG ARG A 32 -5.275 12.527 6.681 1.00 0.00 C ATOM 498 CD ARG A 32 -5.055 13.473 5.511 1.00 0.00 C ATOM 499 NE ARG A 32 -6.305 14.064 5.042 1.00 0.00 N ATOM 500 CZ ARG A 32 -6.481 14.533 3.812 1.00 0.00 C ATOM 501 NH1 ARG A 32 -5.492 14.479 2.931 1.00 0.00 N ATOM 502 NH2 ARG A 32 -7.649 15.056 3.460 1.00 0.00 N ATOM 0 H ARG A 32 -4.005 9.788 7.700 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.182 11.460 5.577 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.207 11.787 8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.467 13.181 7.619 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.704 11.593 6.319 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.996 12.963 7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.369 14.266 5.810 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.580 12.932 4.692 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.086 14.120 5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.593 14.077 3.197 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.630 14.840 1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.413 15.098 4.135 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.783 15.416 2.515 1.00 0.00 H new ATOM 516 N THR A 33 -0.972 10.866 7.853 1.00 0.00 N ATOM 517 CA THR A 33 0.410 11.089 8.258 1.00 0.00 C ATOM 518 C THR A 33 1.365 10.206 7.463 1.00 0.00 C ATOM 519 O THR A 33 2.480 10.617 7.138 1.00 0.00 O ATOM 520 CB THR A 33 0.606 10.815 9.761 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.271 11.646 10.529 1.00 0.00 O ATOM 522 CG2 THR A 33 2.047 11.073 10.174 1.00 0.00 C ATOM 0 H THR A 33 -1.415 10.059 8.293 1.00 0.00 H new ATOM 0 HA THR A 33 0.634 12.136 8.055 1.00 0.00 H new ATOM 0 HB THR A 33 0.372 9.767 9.950 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.141 11.464 11.483 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.162 10.873 11.239 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.710 10.419 9.609 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.303 12.113 9.970 1.00 0.00 H new ATOM 530 N ILE A 34 0.922 8.993 7.153 1.00 0.00 N ATOM 531 CA ILE A 34 1.738 8.053 6.394 1.00 0.00 C ATOM 532 C ILE A 34 1.842 8.471 4.931 1.00 0.00 C ATOM 533 O ILE A 34 2.846 8.210 4.270 1.00 0.00 O ATOM 534 CB ILE A 34 1.167 6.624 6.468 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.184 6.119 7.912 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.959 5.690 5.566 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.487 4.789 8.096 1.00 0.00 C ATOM 0 H ILE A 34 0.003 8.638 7.415 1.00 0.00 H new ATOM 0 HA ILE A 34 2.731 8.063 6.844 1.00 0.00 H new ATOM 0 HB ILE A 34 0.134 6.643 6.121 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.218 6.027 8.244 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.708 6.861 8.553 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.544 4.684 5.629 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.901 6.043 4.536 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.001 5.673 5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.538 4.493 9.144 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.557 4.881 7.796 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.977 4.034 7.481 1.00 0.00 H new ATOM 549 N ALA A 35 0.797 9.124 4.433 1.00 0.00 N ATOM 550 CA ALA A 35 0.772 9.583 3.049 1.00 0.00 C ATOM 551 C ALA A 35 2.019 10.396 2.718 1.00 0.00 C ATOM 552 O ALA A 35 2.782 10.065 1.810 1.00 0.00 O ATOM 553 CB ALA A 35 -0.481 10.405 2.788 1.00 0.00 C ATOM 0 H ALA A 35 -0.043 9.347 4.967 1.00 0.00 H new ATOM 0 HA ALA A 35 0.759 8.706 2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.486 10.741 1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.363 9.793 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.493 11.271 3.450 1.00 0.00 H new ATOM 559 N PRO A 36 2.232 11.486 3.469 1.00 0.00 N ATOM 560 CA PRO A 36 3.386 12.369 3.273 1.00 0.00 C ATOM 561 C PRO A 36 4.697 11.709 3.684 1.00 0.00 C ATOM 562 O PRO A 36 5.776 12.257 3.458 1.00 0.00 O ATOM 563 CB PRO A 36 3.079 13.561 4.183 1.00 0.00 C ATOM 564 CG PRO A 36 2.181 13.011 5.237 1.00 0.00 C ATOM 565 CD PRO A 36 1.364 11.940 4.568 1.00 0.00 C ATOM 0 HA PRO A 36 3.520 12.638 2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.990 13.974 4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.595 14.366 3.631 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.758 12.601 6.066 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.540 13.790 5.649 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.127 11.127 5.255 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.416 12.330 4.197 1.00 0.00 H new ATOM 573 N ILE A 37 4.597 10.530 4.288 1.00 0.00 N ATOM 574 CA ILE A 37 5.776 9.795 4.729 1.00 0.00 C ATOM 575 C ILE A 37 6.207 8.769 3.686 1.00 0.00 C ATOM 576 O ILE A 37 7.354 8.323 3.676 1.00 0.00 O ATOM 577 CB ILE A 37 5.524 9.075 6.067 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.364 10.093 7.197 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.660 8.110 6.372 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.878 9.486 8.494 1.00 0.00 C ATOM 0 H ILE A 37 3.711 10.063 4.483 1.00 0.00 H new ATOM 0 HA ILE A 37 6.571 10.528 4.865 1.00 0.00 H new ATOM 0 HB ILE A 37 4.600 8.503 5.986 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.322 10.583 7.371 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.663 10.866 6.882 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.467 7.609 7.321 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.730 7.367 5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.598 8.661 6.437 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.788 10.266 9.250 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.905 9.020 8.336 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.590 8.733 8.833 1.00 0.00 H new ATOM 592 N ILE A 38 5.279 8.401 2.808 1.00 0.00 N ATOM 593 CA ILE A 38 5.564 7.431 1.759 1.00 0.00 C ATOM 594 C ILE A 38 5.662 8.107 0.396 1.00 0.00 C ATOM 595 O ILE A 38 6.485 7.732 -0.437 1.00 0.00 O ATOM 596 CB ILE A 38 4.484 6.334 1.698 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.527 5.475 2.964 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.673 5.472 0.460 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.600 4.280 2.915 1.00 0.00 C ATOM 0 H ILE A 38 4.324 8.760 2.803 1.00 0.00 H new ATOM 0 HA ILE A 38 6.522 6.974 2.005 1.00 0.00 H new ATOM 0 HB ILE A 38 3.506 6.811 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.548 5.127 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.264 6.094 3.822 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.902 4.702 0.432 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.597 6.094 -0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.655 5.001 0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.683 3.717 3.845 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.573 4.621 2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.876 3.640 2.077 1.00 0.00 H new ATOM 611 N GLY A 39 4.816 9.109 0.176 1.00 0.00 N ATOM 612 CA GLY A 39 4.824 9.824 -1.086 1.00 0.00 C ATOM 613 C GLY A 39 3.572 9.575 -1.902 1.00 0.00 C ATOM 614 O GLY A 39 3.601 9.635 -3.132 1.00 0.00 O ATOM 0 H GLY A 39 4.125 9.438 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.922 10.892 -0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.697 9.523 -1.665 1.00 0.00 H new ATOM 618 N ARG A 40 2.468 9.293 -1.218 1.00 0.00 N ATOM 619 CA ARG A 40 1.200 9.030 -1.888 1.00 0.00 C ATOM 620 C ARG A 40 0.034 9.604 -1.088 1.00 0.00 C ATOM 621 O ARG A 40 0.228 10.217 -0.038 1.00 0.00 O ATOM 622 CB ARG A 40 1.005 7.526 -2.087 1.00 0.00 C ATOM 623 CG ARG A 40 1.912 6.930 -3.151 1.00 0.00 C ATOM 624 CD ARG A 40 1.791 5.415 -3.201 1.00 0.00 C ATOM 625 NE ARG A 40 0.760 4.979 -4.139 1.00 0.00 N ATOM 626 CZ ARG A 40 0.976 4.802 -5.438 1.00 0.00 C ATOM 627 NH1 ARG A 40 2.179 5.022 -5.949 1.00 0.00 N ATOM 628 NH2 ARG A 40 -0.013 4.403 -6.227 1.00 0.00 N ATOM 0 H ARG A 40 2.426 9.241 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 40 1.225 9.517 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.186 7.016 -1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.033 7.336 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.657 7.349 -4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.946 7.207 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.750 4.984 -3.490 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.559 5.037 -2.205 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.177 4.801 -3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.942 5.328 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.342 4.885 -6.947 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.940 4.232 -5.836 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.153 4.267 -7.224 1.00 0.00 H new ATOM 642 N THR A 41 -1.180 9.400 -1.591 1.00 0.00 N ATOM 643 CA THR A 41 -2.377 9.898 -0.926 1.00 0.00 C ATOM 644 C THR A 41 -2.935 8.865 0.047 1.00 0.00 C ATOM 645 O THR A 41 -3.089 7.693 -0.298 1.00 0.00 O ATOM 646 CB THR A 41 -3.471 10.272 -1.943 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.665 9.198 -2.871 1.00 0.00 O ATOM 648 CG2 THR A 41 -3.099 11.539 -2.697 1.00 0.00 C ATOM 0 H THR A 41 -1.360 8.893 -2.458 1.00 0.00 H new ATOM 0 HA THR A 41 -2.084 10.792 -0.375 1.00 0.00 H new ATOM 0 HB THR A 41 -4.397 10.452 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.363 9.443 -3.513 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.887 11.783 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.981 12.361 -1.991 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.162 11.382 -3.232 1.00 0.00 H new ATOM 656 N ALA A 42 -3.236 9.306 1.263 1.00 0.00 N ATOM 657 CA ALA A 42 -3.780 8.420 2.285 1.00 0.00 C ATOM 658 C ALA A 42 -4.677 7.354 1.666 1.00 0.00 C ATOM 659 O ALA A 42 -4.603 6.180 2.027 1.00 0.00 O ATOM 660 CB ALA A 42 -4.550 9.222 3.324 1.00 0.00 C ATOM 0 H ALA A 42 -3.112 10.272 1.565 1.00 0.00 H new ATOM 0 HA ALA A 42 -2.947 7.917 2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.950 8.547 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.882 9.942 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.370 9.752 2.840 1.00 0.00 H new ATOM 666 N ALA A 43 -5.526 7.771 0.731 1.00 0.00 N ATOM 667 CA ALA A 43 -6.437 6.851 0.061 1.00 0.00 C ATOM 668 C ALA A 43 -5.669 5.772 -0.695 1.00 0.00 C ATOM 669 O ALA A 43 -5.977 4.585 -0.583 1.00 0.00 O ATOM 670 CB ALA A 43 -7.352 7.612 -0.886 1.00 0.00 C ATOM 0 H ALA A 43 -5.601 8.740 0.421 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.045 6.362 0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.027 6.913 -1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.934 8.341 -0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.752 8.128 -1.636 1.00 0.00 H new ATOM 676 N GLN A 44 -4.670 6.192 -1.464 1.00 0.00 N ATOM 677 CA GLN A 44 -3.860 5.260 -2.240 1.00 0.00 C ATOM 678 C GLN A 44 -3.167 4.252 -1.328 1.00 0.00 C ATOM 679 O GLN A 44 -3.270 3.042 -1.534 1.00 0.00 O ATOM 680 CB GLN A 44 -2.819 6.019 -3.064 1.00 0.00 C ATOM 681 CG GLN A 44 -3.324 6.452 -4.431 1.00 0.00 C ATOM 682 CD GLN A 44 -2.202 6.868 -5.362 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.972 6.239 -6.395 1.00 0.00 O ATOM 684 NE2 GLN A 44 -1.496 7.933 -5.001 1.00 0.00 N ATOM 0 H GLN A 44 -4.402 7.171 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.522 4.718 -2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.500 6.900 -2.508 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.940 5.388 -3.194 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.882 5.633 -4.884 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.019 7.283 -4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.721 8.425 -4.136 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.729 8.259 -5.589 1.00 0.00 H new ATOM 693 N CYS A 45 -2.463 4.758 -0.322 1.00 0.00 N ATOM 694 CA CYS A 45 -1.752 3.901 0.620 1.00 0.00 C ATOM 695 C CYS A 45 -2.696 2.878 1.243 1.00 0.00 C ATOM 696 O CYS A 45 -2.407 1.681 1.260 1.00 0.00 O ATOM 697 CB CYS A 45 -1.100 4.745 1.716 1.00 0.00 C ATOM 698 SG CYS A 45 0.240 5.809 1.130 1.00 0.00 S ATOM 0 H CYS A 45 -2.369 5.757 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.976 3.366 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.864 5.366 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.711 4.081 2.488 1.00 0.00 H new ATOM 0 HG CYS A 45 0.726 6.484 2.129 1.00 0.00 H new ATOM 704 N LEU A 46 -3.824 3.357 1.757 1.00 0.00 N ATOM 705 CA LEU A 46 -4.810 2.484 2.383 1.00 0.00 C ATOM 706 C LEU A 46 -5.351 1.467 1.383 1.00 0.00 C ATOM 707 O LEU A 46 -5.299 0.261 1.620 1.00 0.00 O ATOM 708 CB LEU A 46 -5.960 3.312 2.959 1.00 0.00 C ATOM 709 CG LEU A 46 -7.224 2.536 3.334 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.937 1.569 4.473 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.344 3.493 3.714 1.00 0.00 C ATOM 0 H LEU A 46 -4.078 4.345 1.752 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.319 1.943 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.599 3.830 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.230 4.077 2.231 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.545 1.959 2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.847 1.025 4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.166 0.862 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.592 2.125 5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.235 2.924 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.033 4.096 4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.567 4.146 2.870 1.00 0.00 H new ATOM 723 N GLU A 47 -5.868 1.963 0.263 1.00 0.00 N ATOM 724 CA GLU A 47 -6.417 1.097 -0.774 1.00 0.00 C ATOM 725 C GLU A 47 -5.399 0.042 -1.196 1.00 0.00 C ATOM 726 O GLU A 47 -5.640 -1.159 -1.060 1.00 0.00 O ATOM 727 CB GLU A 47 -6.843 1.925 -1.988 1.00 0.00 C ATOM 728 CG GLU A 47 -7.941 1.275 -2.812 1.00 0.00 C ATOM 729 CD GLU A 47 -8.832 2.290 -3.502 1.00 0.00 C ATOM 730 OE1 GLU A 47 -8.301 3.123 -4.266 1.00 0.00 O ATOM 731 OE2 GLU A 47 -10.059 2.252 -3.276 1.00 0.00 O ATOM 0 H GLU A 47 -5.918 2.959 0.051 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.291 0.591 -0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.185 2.903 -1.649 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.975 2.095 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.491 0.624 -3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.550 0.643 -2.165 1.00 0.00 H new ATOM 738 N HIS A 48 -4.260 0.497 -1.709 1.00 0.00 N ATOM 739 CA HIS A 48 -3.205 -0.407 -2.151 1.00 0.00 C ATOM 740 C HIS A 48 -2.818 -1.376 -1.038 1.00 0.00 C ATOM 741 O HIS A 48 -2.792 -2.590 -1.240 1.00 0.00 O ATOM 742 CB HIS A 48 -1.979 0.388 -2.601 1.00 0.00 C ATOM 743 CG HIS A 48 -0.966 -0.438 -3.333 1.00 0.00 C ATOM 744 ND1 HIS A 48 -1.192 -0.973 -4.583 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.286 -0.817 -2.984 1.00 0.00 C ATOM 746 CE1 HIS A 48 -0.125 -1.647 -4.971 1.00 0.00 C ATOM 747 NE2 HIS A 48 0.787 -1.568 -4.019 1.00 0.00 N ATOM 0 H HIS A 48 -4.044 1.487 -1.829 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.584 -0.984 -2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -2.303 1.206 -3.245 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.507 0.837 -1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.796 -0.574 -2.063 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -0.016 -2.173 -5.908 1.00 0.00 H new ATOM 0 HE2 HIS A 48 1.713 -1.995 -4.048 1.00 0.00 H new ATOM 756 N TYR A 49 -2.517 -0.831 0.136 1.00 0.00 N ATOM 757 CA TYR A 49 -2.128 -1.647 1.280 1.00 0.00 C ATOM 758 C TYR A 49 -3.031 -2.870 1.409 1.00 0.00 C ATOM 759 O TYR A 49 -2.615 -3.994 1.135 1.00 0.00 O ATOM 760 CB TYR A 49 -2.183 -0.820 2.565 1.00 0.00 C ATOM 761 CG TYR A 49 -2.092 -1.651 3.825 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.967 -2.422 4.092 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.131 -1.667 4.747 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.880 -3.184 5.241 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.052 -2.425 5.899 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.925 -3.181 6.142 1.00 0.00 C ATOM 767 OH TYR A 49 -1.842 -3.939 7.288 1.00 0.00 O ATOM 0 H TYR A 49 -2.535 0.172 0.320 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.105 -1.989 1.120 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.367 -0.097 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.113 -0.251 2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.147 -2.426 3.389 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -4.016 -1.077 4.560 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.001 -3.779 5.433 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.869 -2.425 6.606 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.660 -3.825 7.816 1.00 0.00 H new ATOM 777 N GLU A 50 -4.271 -2.639 1.830 1.00 0.00 N ATOM 778 CA GLU A 50 -5.235 -3.721 1.996 1.00 0.00 C ATOM 779 C GLU A 50 -5.171 -4.692 0.820 1.00 0.00 C ATOM 780 O GLU A 50 -5.110 -5.907 1.007 1.00 0.00 O ATOM 781 CB GLU A 50 -6.651 -3.158 2.130 1.00 0.00 C ATOM 782 CG GLU A 50 -6.905 -2.459 3.455 1.00 0.00 C ATOM 783 CD GLU A 50 -7.401 -3.408 4.529 1.00 0.00 C ATOM 784 OE1 GLU A 50 -6.609 -4.260 4.981 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.583 -3.297 4.917 1.00 0.00 O ATOM 0 H GLU A 50 -4.631 -1.713 2.062 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.980 -4.263 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.832 -2.455 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.368 -3.970 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.984 -1.983 3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.639 -1.666 3.309 1.00 0.00 H new ATOM 792 N PHE A 51 -5.186 -4.146 -0.391 1.00 0.00 N ATOM 793 CA PHE A 51 -5.132 -4.962 -1.598 1.00 0.00 C ATOM 794 C PHE A 51 -3.946 -5.921 -1.554 1.00 0.00 C ATOM 795 O PHE A 51 -4.043 -7.068 -1.992 1.00 0.00 O ATOM 796 CB PHE A 51 -5.035 -4.071 -2.839 1.00 0.00 C ATOM 797 CG PHE A 51 -4.641 -4.815 -4.082 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.559 -5.610 -4.750 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.353 -4.721 -4.583 1.00 0.00 C ATOM 800 CE1 PHE A 51 -5.200 -6.296 -5.895 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.988 -5.404 -5.728 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.912 -6.193 -6.384 1.00 0.00 C ATOM 0 H PHE A 51 -5.235 -3.142 -0.563 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.050 -5.548 -1.651 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.997 -3.587 -3.005 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.308 -3.280 -2.653 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.567 -5.694 -4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.625 -4.107 -4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.925 -6.912 -6.407 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.981 -5.321 -6.109 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.628 -6.729 -7.278 1.00 0.00 H new ATOM 812 N LEU A 52 -2.826 -5.443 -1.022 1.00 0.00 N ATOM 813 CA LEU A 52 -1.619 -6.256 -0.919 1.00 0.00 C ATOM 814 C LEU A 52 -1.854 -7.468 -0.023 1.00 0.00 C ATOM 815 O LEU A 52 -1.422 -8.578 -0.336 1.00 0.00 O ATOM 816 CB LEU A 52 -0.461 -5.419 -0.373 1.00 0.00 C ATOM 817 CG LEU A 52 -0.015 -4.243 -1.242 1.00 0.00 C ATOM 818 CD1 LEU A 52 0.969 -3.364 -0.486 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.601 -4.742 -2.541 1.00 0.00 C ATOM 0 H LEU A 52 -2.729 -4.496 -0.655 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.363 -6.610 -1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.747 -5.034 0.606 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.395 -6.076 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.892 -3.644 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.275 -2.532 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.493 -2.977 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.845 -3.952 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.912 -3.891 -3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.467 -5.365 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.135 -5.329 -3.091 1.00 0.00 H new ATOM 831 N LEU A 53 -2.541 -7.248 1.092 1.00 0.00 N ATOM 832 CA LEU A 53 -2.835 -8.322 2.034 1.00 0.00 C ATOM 833 C LEU A 53 -3.570 -9.466 1.343 1.00 0.00 C ATOM 834 O LEU A 53 -3.169 -10.626 1.445 1.00 0.00 O ATOM 835 CB LEU A 53 -3.674 -7.791 3.198 1.00 0.00 C ATOM 836 CG LEU A 53 -2.935 -6.925 4.219 1.00 0.00 C ATOM 837 CD1 LEU A 53 -1.847 -7.730 4.913 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.343 -5.695 3.546 1.00 0.00 C ATOM 0 H LEU A 53 -2.905 -6.335 1.366 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.889 -8.702 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.500 -7.209 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.111 -8.641 3.722 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.650 -6.594 4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.332 -7.098 5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.296 -8.579 5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.133 -8.091 4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.821 -5.090 4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.641 -6.006 2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.142 -5.106 3.096 1.00 0.00 H new ATOM 850 N ASP A 54 -4.645 -9.132 0.639 1.00 0.00 N ATOM 851 CA ASP A 54 -5.435 -10.131 -0.072 1.00 0.00 C ATOM 852 C ASP A 54 -4.666 -10.677 -1.271 1.00 0.00 C ATOM 853 O ASP A 54 -4.718 -11.872 -1.564 1.00 0.00 O ATOM 854 CB ASP A 54 -6.763 -9.529 -0.533 1.00 0.00 C ATOM 855 CG ASP A 54 -7.865 -10.565 -0.633 1.00 0.00 C ATOM 856 OD1 ASP A 54 -8.079 -11.299 0.354 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.513 -10.643 -1.698 1.00 0.00 O ATOM 0 H ASP A 54 -4.990 -8.177 0.545 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.637 -10.954 0.613 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.065 -8.747 0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.625 -9.054 -1.504 1.00 0.00 H new ATOM 862 N LYS A 55 -3.954 -9.795 -1.963 1.00 0.00 N ATOM 863 CA LYS A 55 -3.174 -10.187 -3.131 1.00 0.00 C ATOM 864 C LYS A 55 -2.226 -11.333 -2.792 1.00 0.00 C ATOM 865 O LYS A 55 -2.098 -12.291 -3.553 1.00 0.00 O ATOM 866 CB LYS A 55 -2.378 -8.993 -3.663 1.00 0.00 C ATOM 867 CG LYS A 55 -1.713 -9.254 -5.003 1.00 0.00 C ATOM 868 CD LYS A 55 -0.989 -8.021 -5.517 1.00 0.00 C ATOM 869 CE LYS A 55 0.454 -7.980 -5.037 1.00 0.00 C ATOM 870 NZ LYS A 55 1.347 -8.806 -5.897 1.00 0.00 N ATOM 0 H LYS A 55 -3.901 -8.802 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.866 -10.527 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.045 -8.136 -3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.614 -8.723 -2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.006 -10.078 -4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.465 -9.564 -5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.011 -8.013 -6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.511 -7.125 -5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.806 -6.949 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.505 -8.339 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.322 -8.753 -5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.026 -9.795 -5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.318 -8.448 -6.873 1.00 0.00 H new ATOM 884 N ALA A 56 -1.563 -11.227 -1.644 1.00 0.00 N ATOM 885 CA ALA A 56 -0.629 -12.255 -1.203 1.00 0.00 C ATOM 886 C ALA A 56 -1.315 -13.614 -1.106 1.00 0.00 C ATOM 887 O ALA A 56 -0.785 -14.622 -1.571 1.00 0.00 O ATOM 888 CB ALA A 56 -0.017 -11.873 0.136 1.00 0.00 C ATOM 0 H ALA A 56 -1.656 -10.439 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 56 0.167 -12.331 -1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.679 -12.650 0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.516 -10.928 0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.807 -11.767 0.880 1.00 0.00 H new