USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 439 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 21 SER OG : rot 176:sc= 0.759 USER MOD Set 1.2: A 32 SER OG : rot -98:sc= 0.861 USER MOD Set 2.1: A 17 LYS NZ :NH3+ -171:sc= 1.3 (180deg=1.21) USER MOD Set 2.2: A 24 SER OG : rot -140:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.62! K(o=-3.6!,f=-0.46) USER MOD Single : A 33 TYR OH : rot 106:sc= -1.73! USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -9.06! C(o=-9.1!,f=-12!) USER MOD Single : A 40 GLN : amide:sc= -2.71! K(o=-2.7!,f=-0.24) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.0325 X(o=-0.033,f=-0.036) USER MOD Single : A 67 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 HIS : no HD1:sc= 0.856 K(o=0.86,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 -4.677 -3.453 3.410 1.00 0.00 N ATOM 203 CA VAL A 14 -4.076 -2.945 2.192 1.00 0.00 C ATOM 204 C VAL A 14 -2.841 -2.138 2.544 1.00 0.00 C ATOM 205 O VAL A 14 -2.933 -1.024 3.066 1.00 0.00 O ATOM 206 CB VAL A 14 -5.057 -2.061 1.395 1.00 0.00 C ATOM 207 CG1 VAL A 14 -4.387 -1.514 0.142 1.00 0.00 C ATOM 208 CG2 VAL A 14 -6.312 -2.843 1.038 1.00 0.00 C ATOM 0 HA VAL A 14 -3.810 -3.796 1.566 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.348 -1.218 2.022 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.095 -0.893 -0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.521 -0.915 0.424 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.065 -2.342 -0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.992 -2.203 0.476 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.042 -3.707 0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.803 -3.180 1.951 1.00 0.00 H new ATOM 218 N VAL A 15 -1.689 -2.719 2.268 1.00 0.00 N ATOM 219 CA VAL A 15 -0.427 -2.146 2.689 1.00 0.00 C ATOM 220 C VAL A 15 -0.083 -0.898 1.906 1.00 0.00 C ATOM 221 O VAL A 15 -0.024 -0.893 0.669 1.00 0.00 O ATOM 222 CB VAL A 15 0.718 -3.187 2.608 1.00 0.00 C ATOM 223 CG1 VAL A 15 1.105 -3.515 1.180 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.928 -2.722 3.402 1.00 0.00 C ATOM 0 H VAL A 15 -1.602 -3.594 1.750 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.542 -1.852 3.732 1.00 0.00 H new ATOM 0 HB VAL A 15 0.340 -4.108 3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.911 -4.249 1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.242 -3.924 0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.440 -2.608 0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.719 -3.469 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.286 -1.775 2.999 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.648 -2.589 4.447 1.00 0.00 H new ATOM 234 N LEU A 16 0.097 0.175 2.643 1.00 0.00 N ATOM 235 CA LEU A 16 0.523 1.418 2.072 1.00 0.00 C ATOM 236 C LEU A 16 1.977 1.650 2.411 1.00 0.00 C ATOM 237 O LEU A 16 2.380 1.573 3.569 1.00 0.00 O ATOM 238 CB LEU A 16 -0.332 2.574 2.576 1.00 0.00 C ATOM 239 CG LEU A 16 -0.074 3.882 1.853 1.00 0.00 C ATOM 240 CD1 LEU A 16 -1.378 4.576 1.523 1.00 0.00 C ATOM 241 CD2 LEU A 16 0.820 4.793 2.681 1.00 0.00 C ATOM 0 H LEU A 16 -0.049 0.203 3.652 1.00 0.00 H new ATOM 0 HA LEU A 16 0.405 1.367 0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.384 2.310 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.146 2.715 3.641 1.00 0.00 H new ATOM 0 HG LEU A 16 0.442 3.656 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.171 5.512 1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.981 3.932 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.923 4.784 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.990 5.724 2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.337 5.009 3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.775 4.299 2.862 1.00 0.00 H new ATOM 253 N LYS A 17 2.759 1.920 1.394 1.00 0.00 N ATOM 254 CA LYS A 17 4.174 2.112 1.568 1.00 0.00 C ATOM 255 C LYS A 17 4.502 3.590 1.481 1.00 0.00 C ATOM 256 O LYS A 17 4.022 4.296 0.596 1.00 0.00 O ATOM 257 CB LYS A 17 4.959 1.310 0.523 1.00 0.00 C ATOM 258 CG LYS A 17 4.481 -0.126 0.384 1.00 0.00 C ATOM 259 CD LYS A 17 3.660 -0.320 -0.883 1.00 0.00 C ATOM 260 CE LYS A 17 2.932 -1.658 -0.875 1.00 0.00 C ATOM 261 NZ LYS A 17 1.799 -1.707 -1.841 1.00 0.00 N ATOM 0 H LYS A 17 2.434 2.012 0.431 1.00 0.00 H new ATOM 0 HA LYS A 17 4.467 1.748 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.878 1.808 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.015 1.310 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.340 -0.797 0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.881 -0.397 1.253 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.936 0.489 -0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.313 -0.265 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.640 -2.452 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.556 -1.855 0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.249 -2.576 -1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.186 -0.879 -1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.170 -1.700 -2.812 1.00 0.00 H new ATOM 275 N LEU A 18 5.326 4.027 2.407 1.00 0.00 N ATOM 276 CA LEU A 18 5.723 5.413 2.534 1.00 0.00 C ATOM 277 C LEU A 18 7.111 5.568 1.930 1.00 0.00 C ATOM 278 O LEU A 18 8.100 5.103 2.496 1.00 0.00 O ATOM 279 CB LEU A 18 5.715 5.773 4.034 1.00 0.00 C ATOM 280 CG LEU A 18 6.603 6.937 4.498 1.00 0.00 C ATOM 281 CD1 LEU A 18 6.132 8.272 3.950 1.00 0.00 C ATOM 282 CD2 LEU A 18 6.632 6.977 6.017 1.00 0.00 C ATOM 0 H LEU A 18 5.748 3.417 3.107 1.00 0.00 H new ATOM 0 HA LEU A 18 5.042 6.083 2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.688 6.002 4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.009 4.885 4.593 1.00 0.00 H new ATOM 0 HG LEU A 18 7.607 6.766 4.110 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.791 9.064 4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.151 8.245 2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.115 8.466 4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.262 7.803 6.347 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.620 7.118 6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.035 6.039 6.398 1.00 0.00 H new ATOM 294 N TRP A 19 7.165 6.169 0.754 1.00 0.00 N ATOM 295 CA TRP A 19 8.409 6.309 0.018 1.00 0.00 C ATOM 296 C TRP A 19 8.952 7.724 0.189 1.00 0.00 C ATOM 297 O TRP A 19 8.467 8.479 1.031 1.00 0.00 O ATOM 298 CB TRP A 19 8.183 6.028 -1.469 1.00 0.00 C ATOM 299 CG TRP A 19 7.315 4.843 -1.766 1.00 0.00 C ATOM 300 CD1 TRP A 19 5.996 4.875 -2.088 1.00 0.00 C ATOM 301 CD2 TRP A 19 7.696 3.465 -1.795 1.00 0.00 C ATOM 302 NE1 TRP A 19 5.548 3.618 -2.374 1.00 0.00 N ATOM 303 CE2 TRP A 19 6.566 2.732 -2.187 1.00 0.00 C ATOM 304 CE3 TRP A 19 8.876 2.781 -1.538 1.00 0.00 C ATOM 305 CZ2 TRP A 19 6.592 1.352 -2.341 1.00 0.00 C ATOM 306 CZ3 TRP A 19 8.893 1.403 -1.680 1.00 0.00 C ATOM 307 CH2 TRP A 19 7.753 0.706 -2.082 1.00 0.00 C ATOM 0 H TRP A 19 6.353 6.571 0.285 1.00 0.00 H new ATOM 0 HA TRP A 19 9.129 5.590 0.410 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.735 6.911 -1.926 1.00 0.00 H new ATOM 0 HB3 TRP A 19 9.152 5.878 -1.946 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.388 5.768 -2.114 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.604 3.380 -2.678 1.00 0.00 H new ATOM 0 HE3 TRP A 19 9.765 3.313 -1.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.713 0.811 -2.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.804 0.859 -1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.798 -0.368 -2.188 1.00 0.00 H new ATOM 318 N LYS A 20 9.947 8.090 -0.606 1.00 0.00 N ATOM 319 CA LYS A 20 10.493 9.440 -0.549 1.00 0.00 C ATOM 320 C LYS A 20 9.638 10.408 -1.366 1.00 0.00 C ATOM 321 O LYS A 20 9.470 11.569 -0.992 1.00 0.00 O ATOM 322 CB LYS A 20 11.955 9.459 -1.027 1.00 0.00 C ATOM 323 CG LYS A 20 12.196 8.789 -2.376 1.00 0.00 C ATOM 324 CD LYS A 20 12.029 9.750 -3.552 1.00 0.00 C ATOM 325 CE LYS A 20 13.163 10.763 -3.613 1.00 0.00 C ATOM 326 NZ LYS A 20 13.156 11.533 -4.885 1.00 0.00 N ATOM 0 H LYS A 20 10.390 7.479 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 20 10.474 9.770 0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.289 10.495 -1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.574 8.967 -0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.202 8.371 -2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.503 7.956 -2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.995 9.184 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.077 10.273 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.079 11.452 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.117 10.246 -3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.944 12.211 -4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.262 10.879 -5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.257 12.048 -4.974 1.00 0.00 H new ATOM 340 N SER A 21 9.095 9.925 -2.475 1.00 0.00 N ATOM 341 CA SER A 21 8.301 10.763 -3.359 1.00 0.00 C ATOM 342 C SER A 21 6.825 10.703 -2.986 1.00 0.00 C ATOM 343 O SER A 21 6.143 11.729 -2.940 1.00 0.00 O ATOM 344 CB SER A 21 8.500 10.330 -4.818 1.00 0.00 C ATOM 345 OG SER A 21 7.684 11.084 -5.706 1.00 0.00 O ATOM 0 H SER A 21 9.191 8.957 -2.783 1.00 0.00 H new ATOM 0 HA SER A 21 8.637 11.794 -3.247 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.547 10.452 -5.094 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.265 9.270 -4.919 1.00 0.00 H new ATOM 0 HG SER A 21 7.883 10.828 -6.631 1.00 0.00 H new ATOM 351 N GLY A 22 6.334 9.506 -2.706 1.00 0.00 N ATOM 352 CA GLY A 22 4.926 9.347 -2.436 1.00 0.00 C ATOM 353 C GLY A 22 4.614 8.079 -1.696 1.00 0.00 C ATOM 354 O GLY A 22 5.440 7.571 -0.945 1.00 0.00 O ATOM 0 H GLY A 22 6.884 8.648 -2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.574 10.198 -1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.377 9.357 -3.378 1.00 0.00 H new ATOM 358 N PHE A 23 3.418 7.570 -1.915 1.00 0.00 N ATOM 359 CA PHE A 23 2.961 6.368 -1.249 1.00 0.00 C ATOM 360 C PHE A 23 2.393 5.383 -2.260 1.00 0.00 C ATOM 361 O PHE A 23 1.846 5.779 -3.286 1.00 0.00 O ATOM 362 CB PHE A 23 1.904 6.714 -0.195 1.00 0.00 C ATOM 363 CG PHE A 23 0.710 7.459 -0.747 1.00 0.00 C ATOM 364 CD1 PHE A 23 -0.381 6.773 -1.259 1.00 0.00 C ATOM 365 CD2 PHE A 23 0.680 8.843 -0.762 1.00 0.00 C ATOM 366 CE1 PHE A 23 -1.467 7.455 -1.772 1.00 0.00 C ATOM 367 CE2 PHE A 23 -0.403 9.526 -1.274 1.00 0.00 C ATOM 368 CZ PHE A 23 -1.478 8.832 -1.777 1.00 0.00 C ATOM 0 H PHE A 23 2.738 7.977 -2.557 1.00 0.00 H new ATOM 0 HA PHE A 23 3.812 5.903 -0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.560 5.793 0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.367 7.317 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.382 5.693 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.518 9.397 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.309 6.908 -2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.407 10.606 -1.280 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.329 9.365 -2.175 1.00 0.00 H new ATOM 378 N SER A 24 2.550 4.106 -1.976 1.00 0.00 N ATOM 379 CA SER A 24 1.947 3.063 -2.785 1.00 0.00 C ATOM 380 C SER A 24 1.034 2.231 -1.916 1.00 0.00 C ATOM 381 O SER A 24 1.422 1.771 -0.853 1.00 0.00 O ATOM 382 CB SER A 24 3.017 2.178 -3.434 1.00 0.00 C ATOM 383 OG SER A 24 2.450 1.040 -4.066 1.00 0.00 O ATOM 0 H SER A 24 3.094 3.762 -1.185 1.00 0.00 H new ATOM 0 HA SER A 24 1.372 3.526 -3.587 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.574 2.761 -4.167 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.730 1.855 -2.675 1.00 0.00 H new ATOM 0 HG SER A 24 3.019 0.259 -3.904 1.00 0.00 H new ATOM 389 N LEU A 25 -0.170 2.038 -2.380 1.00 0.00 N ATOM 390 CA LEU A 25 -1.166 1.317 -1.635 1.00 0.00 C ATOM 391 C LEU A 25 -1.467 0.038 -2.384 1.00 0.00 C ATOM 392 O LEU A 25 -1.480 0.043 -3.612 1.00 0.00 O ATOM 393 CB LEU A 25 -2.417 2.181 -1.405 1.00 0.00 C ATOM 394 CG LEU A 25 -2.876 3.079 -2.568 1.00 0.00 C ATOM 395 CD1 LEU A 25 -4.293 3.543 -2.309 1.00 0.00 C ATOM 396 CD2 LEU A 25 -1.980 4.300 -2.731 1.00 0.00 C ATOM 0 H LEU A 25 -0.489 2.377 -3.288 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.798 1.066 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.242 1.518 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.234 2.817 -0.539 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.820 2.492 -3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.623 4.180 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.951 2.677 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.327 4.107 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.339 4.906 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.000 4.891 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.958 3.977 -2.932 1.00 0.00 H new ATOM 408 N ASP A 26 -1.645 -1.060 -1.656 1.00 0.00 N ATOM 409 CA ASP A 26 -1.713 -2.380 -2.279 1.00 0.00 C ATOM 410 C ASP A 26 -2.949 -2.530 -3.162 1.00 0.00 C ATOM 411 O ASP A 26 -3.998 -3.004 -2.726 1.00 0.00 O ATOM 412 CB ASP A 26 -1.642 -3.495 -1.247 1.00 0.00 C ATOM 413 CG ASP A 26 -0.619 -4.530 -1.667 1.00 0.00 C ATOM 414 OD1 ASP A 26 0.574 -4.156 -1.802 1.00 0.00 O ATOM 415 OD2 ASP A 26 -0.995 -5.703 -1.871 1.00 0.00 O ATOM 0 H ASP A 26 -1.744 -1.064 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.837 -2.468 -2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.375 -3.083 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.620 -3.963 -1.138 1.00 0.00 H new ATOM 420 N ASN A 27 -2.786 -2.099 -4.402 1.00 0.00 N ATOM 421 CA ASN A 27 -3.839 -2.061 -5.413 1.00 0.00 C ATOM 422 C ASN A 27 -3.274 -1.363 -6.646 1.00 0.00 C ATOM 423 O ASN A 27 -3.685 -1.628 -7.777 1.00 0.00 O ATOM 424 CB ASN A 27 -5.092 -1.299 -4.932 1.00 0.00 C ATOM 425 CG ASN A 27 -4.791 0.141 -4.566 1.00 0.00 C ATOM 426 OD1 ASN A 27 -4.782 1.026 -5.416 1.00 0.00 O ATOM 427 ND2 ASN A 27 -4.548 0.385 -3.292 1.00 0.00 N ATOM 0 H ASN A 27 -1.890 -1.754 -4.747 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.148 -3.084 -5.629 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.849 -1.321 -5.716 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.514 -1.810 -4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.344 1.336 -2.985 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.565 -0.377 -2.615 1.00 0.00 H new ATOM 434 N GLY A 28 -2.317 -0.469 -6.396 1.00 0.00 N ATOM 435 CA GLY A 28 -1.649 0.254 -7.459 1.00 0.00 C ATOM 436 C GLY A 28 -0.213 0.582 -7.099 1.00 0.00 C ATOM 437 O GLY A 28 0.375 -0.049 -6.216 1.00 0.00 O ATOM 0 H GLY A 28 -1.991 -0.233 -5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.668 -0.341 -8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.191 1.176 -7.668 1.00 0.00 H new ATOM 441 N GLU A 29 0.339 1.591 -7.753 1.00 0.00 N ATOM 442 CA GLU A 29 1.749 1.923 -7.604 1.00 0.00 C ATOM 443 C GLU A 29 1.970 3.133 -6.694 1.00 0.00 C ATOM 444 O GLU A 29 1.104 3.496 -5.895 1.00 0.00 O ATOM 445 CB GLU A 29 2.369 2.187 -8.975 1.00 0.00 C ATOM 446 CG GLU A 29 2.411 0.964 -9.870 1.00 0.00 C ATOM 447 CD GLU A 29 3.037 1.268 -11.212 1.00 0.00 C ATOM 448 OE1 GLU A 29 4.279 1.221 -11.319 1.00 0.00 O ATOM 449 OE2 GLU A 29 2.293 1.572 -12.165 1.00 0.00 O ATOM 0 H GLU A 29 -0.170 2.198 -8.396 1.00 0.00 H new ATOM 0 HA GLU A 29 2.235 1.068 -7.133 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.803 2.973 -9.475 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.383 2.562 -8.839 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.976 0.173 -9.377 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.399 0.588 -10.019 1.00 0.00 H new ATOM 456 N LEU A 30 3.156 3.726 -6.809 1.00 0.00 N ATOM 457 CA LEU A 30 3.555 4.870 -6.001 1.00 0.00 C ATOM 458 C LEU A 30 2.957 6.156 -6.573 1.00 0.00 C ATOM 459 O LEU A 30 3.076 6.431 -7.769 1.00 0.00 O ATOM 460 CB LEU A 30 5.100 4.940 -5.971 1.00 0.00 C ATOM 461 CG LEU A 30 5.759 5.928 -4.986 1.00 0.00 C ATOM 462 CD1 LEU A 30 7.266 5.774 -5.000 1.00 0.00 C ATOM 463 CD2 LEU A 30 5.432 7.365 -5.292 1.00 0.00 C ATOM 0 H LEU A 30 3.870 3.422 -7.471 1.00 0.00 H new ATOM 0 HA LEU A 30 3.181 4.757 -4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.476 3.942 -5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.443 5.190 -6.975 1.00 0.00 H new ATOM 0 HG LEU A 30 5.355 5.683 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.710 6.480 -4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.531 4.758 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.643 5.973 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.923 8.013 -4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.782 7.612 -6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.353 7.512 -5.238 1.00 0.00 H new ATOM 475 N ARG A 31 2.314 6.926 -5.710 1.00 0.00 N ATOM 476 CA ARG A 31 1.792 8.235 -6.069 1.00 0.00 C ATOM 477 C ARG A 31 2.325 9.291 -5.095 1.00 0.00 C ATOM 478 O ARG A 31 2.231 9.123 -3.879 1.00 0.00 O ATOM 479 CB ARG A 31 0.264 8.194 -6.076 1.00 0.00 C ATOM 480 CG ARG A 31 -0.311 7.600 -7.353 1.00 0.00 C ATOM 481 CD ARG A 31 -1.828 7.500 -7.307 1.00 0.00 C ATOM 482 NE ARG A 31 -2.288 6.226 -6.742 1.00 0.00 N ATOM 483 CZ ARG A 31 -3.554 5.792 -6.803 1.00 0.00 C ATOM 484 NH1 ARG A 31 -4.506 6.560 -7.323 1.00 0.00 N ATOM 485 NH2 ARG A 31 -3.874 4.589 -6.341 1.00 0.00 N ATOM 0 H ARG A 31 2.139 6.661 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 31 2.126 8.506 -7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.082 7.610 -5.223 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.121 9.205 -5.947 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.015 8.214 -8.203 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.112 6.608 -7.513 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.226 8.323 -6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.228 7.613 -8.315 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.601 5.634 -6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.275 7.487 -7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.467 6.222 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.154 3.990 -5.937 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.840 4.264 -6.390 1.00 0.00 H new ATOM 499 N SER A 32 2.887 10.369 -5.642 1.00 0.00 N ATOM 500 CA SER A 32 3.664 11.335 -4.858 1.00 0.00 C ATOM 501 C SER A 32 2.790 12.228 -3.968 1.00 0.00 C ATOM 502 O SER A 32 1.617 12.471 -4.263 1.00 0.00 O ATOM 503 CB SER A 32 4.512 12.183 -5.800 1.00 0.00 C ATOM 504 OG SER A 32 5.083 11.373 -6.811 1.00 0.00 O ATOM 0 H SER A 32 2.819 10.598 -6.634 1.00 0.00 H new ATOM 0 HA SER A 32 4.305 10.769 -4.183 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.897 12.961 -6.252 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.300 12.685 -5.238 1.00 0.00 H new ATOM 0 HG SER A 32 6.004 11.146 -6.567 1.00 0.00 H new ATOM 510 N TYR A 33 3.400 12.739 -2.894 1.00 0.00 N ATOM 511 CA TYR A 33 2.695 13.499 -1.854 1.00 0.00 C ATOM 512 C TYR A 33 2.389 14.934 -2.285 1.00 0.00 C ATOM 513 O TYR A 33 2.518 15.865 -1.491 1.00 0.00 O ATOM 514 CB TYR A 33 3.536 13.537 -0.569 1.00 0.00 C ATOM 515 CG TYR A 33 3.777 12.178 0.044 1.00 0.00 C ATOM 516 CD1 TYR A 33 2.710 11.371 0.396 1.00 0.00 C ATOM 517 CD2 TYR A 33 5.067 11.702 0.271 1.00 0.00 C ATOM 518 CE1 TYR A 33 2.910 10.126 0.947 1.00 0.00 C ATOM 519 CE2 TYR A 33 5.275 10.452 0.829 1.00 0.00 C ATOM 520 CZ TYR A 33 4.186 9.672 1.163 1.00 0.00 C ATOM 521 OH TYR A 33 4.369 8.421 1.694 1.00 0.00 O ATOM 0 H TYR A 33 4.400 12.637 -2.720 1.00 0.00 H new ATOM 0 HA TYR A 33 1.748 12.989 -1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.497 14.001 -0.789 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.036 14.171 0.163 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.702 11.724 0.236 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.916 12.316 0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.064 9.508 1.209 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.278 10.091 1.001 1.00 0.00 H new ATOM 0 HH TYR A 33 4.673 7.809 0.992 1.00 0.00 H new ATOM 531 N GLN A 34 1.970 15.113 -3.527 1.00 0.00 N ATOM 532 CA GLN A 34 1.693 16.448 -4.049 1.00 0.00 C ATOM 533 C GLN A 34 0.474 16.447 -4.966 1.00 0.00 C ATOM 534 O GLN A 34 -0.324 17.385 -4.946 1.00 0.00 O ATOM 535 CB GLN A 34 2.915 16.992 -4.794 1.00 0.00 C ATOM 536 CG GLN A 34 4.082 17.332 -3.877 1.00 0.00 C ATOM 537 CD GLN A 34 5.330 17.724 -4.636 1.00 0.00 C ATOM 538 OE1 GLN A 34 5.536 18.896 -4.953 1.00 0.00 O ATOM 539 NE2 GLN A 34 6.182 16.752 -4.911 1.00 0.00 N ATOM 0 H GLN A 34 1.814 14.356 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 34 1.474 17.098 -3.202 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.242 16.255 -5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.626 17.885 -5.347 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.793 18.149 -3.216 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.303 16.473 -3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.971 15.794 -4.630 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.050 16.959 -5.404 1.00 0.00 H new ATOM 548 N ASP A 35 0.336 15.391 -5.765 1.00 0.00 N ATOM 549 CA ASP A 35 -0.772 15.269 -6.711 1.00 0.00 C ATOM 550 C ASP A 35 -2.117 15.365 -5.994 1.00 0.00 C ATOM 551 O ASP A 35 -2.345 14.695 -4.986 1.00 0.00 O ATOM 552 CB ASP A 35 -0.675 13.937 -7.452 1.00 0.00 C ATOM 553 CG ASP A 35 -1.707 13.791 -8.552 1.00 0.00 C ATOM 554 OD1 ASP A 35 -2.882 13.513 -8.242 1.00 0.00 O ATOM 555 OD2 ASP A 35 -1.339 13.942 -9.735 1.00 0.00 O ATOM 0 H ASP A 35 0.983 14.602 -5.776 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.705 16.090 -7.425 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.322 13.839 -7.882 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.796 13.122 -6.739 1.00 0.00 H new ATOM 560 N PRO A 36 -3.019 16.215 -6.512 1.00 0.00 N ATOM 561 CA PRO A 36 -4.332 16.479 -5.906 1.00 0.00 C ATOM 562 C PRO A 36 -5.214 15.237 -5.747 1.00 0.00 C ATOM 563 O PRO A 36 -6.114 15.230 -4.908 1.00 0.00 O ATOM 564 CB PRO A 36 -4.984 17.471 -6.874 1.00 0.00 C ATOM 565 CG PRO A 36 -3.848 18.097 -7.601 1.00 0.00 C ATOM 566 CD PRO A 36 -2.813 17.021 -7.728 1.00 0.00 C ATOM 0 HA PRO A 36 -4.215 16.850 -4.888 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -5.662 16.965 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -5.571 18.218 -6.339 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -4.160 18.459 -8.581 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -3.457 18.955 -7.054 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.955 16.430 -8.633 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -1.805 17.434 -7.772 1.00 0.00 H new ATOM 574 N SER A 37 -4.958 14.184 -6.522 1.00 0.00 N ATOM 575 CA SER A 37 -5.758 12.976 -6.421 1.00 0.00 C ATOM 576 C SER A 37 -5.231 12.131 -5.275 1.00 0.00 C ATOM 577 O SER A 37 -5.977 11.421 -4.604 1.00 0.00 O ATOM 578 CB SER A 37 -5.705 12.190 -7.733 1.00 0.00 C ATOM 579 OG SER A 37 -6.129 12.989 -8.827 1.00 0.00 O ATOM 0 H SER A 37 -4.212 14.147 -7.216 1.00 0.00 H new ATOM 0 HA SER A 37 -6.798 13.242 -6.229 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.688 11.838 -7.909 1.00 0.00 H new ATOM 0 HB3 SER A 37 -6.339 11.307 -7.657 1.00 0.00 H new ATOM 0 HG SER A 37 -6.084 12.463 -9.653 1.00 0.00 H new ATOM 585 N ASN A 38 -3.935 12.249 -5.039 1.00 0.00 N ATOM 586 CA ASN A 38 -3.286 11.522 -3.962 1.00 0.00 C ATOM 587 C ASN A 38 -3.636 12.154 -2.626 1.00 0.00 C ATOM 588 O ASN A 38 -3.611 11.498 -1.582 1.00 0.00 O ATOM 589 CB ASN A 38 -1.772 11.504 -4.156 1.00 0.00 C ATOM 590 CG ASN A 38 -1.379 11.001 -5.528 1.00 0.00 C ATOM 591 OD1 ASN A 38 -2.140 10.296 -6.189 1.00 0.00 O ATOM 592 ND2 ASN A 38 -0.174 11.337 -5.951 1.00 0.00 N ATOM 0 H ASN A 38 -3.310 12.844 -5.582 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.644 10.493 -3.975 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.377 12.510 -4.012 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -1.317 10.871 -3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.158 11.010 -6.858 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.425 11.924 -5.370 1.00 0.00 H new ATOM 599 N ALA A 39 -3.980 13.436 -2.676 1.00 0.00 N ATOM 600 CA ALA A 39 -4.426 14.165 -1.497 1.00 0.00 C ATOM 601 C ALA A 39 -5.666 13.513 -0.884 1.00 0.00 C ATOM 602 O ALA A 39 -5.880 13.592 0.322 1.00 0.00 O ATOM 603 CB ALA A 39 -4.709 15.617 -1.850 1.00 0.00 C ATOM 0 H ALA A 39 -3.958 13.995 -3.529 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.627 14.133 -0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.042 16.150 -0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.801 16.082 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.488 15.661 -2.611 1.00 0.00 H new ATOM 609 N GLN A 40 -6.469 12.861 -1.725 1.00 0.00 N ATOM 610 CA GLN A 40 -7.654 12.135 -1.268 1.00 0.00 C ATOM 611 C GLN A 40 -7.260 11.050 -0.275 1.00 0.00 C ATOM 612 O GLN A 40 -7.876 10.891 0.781 1.00 0.00 O ATOM 613 CB GLN A 40 -8.376 11.514 -2.470 1.00 0.00 C ATOM 614 CG GLN A 40 -9.519 10.574 -2.104 1.00 0.00 C ATOM 615 CD GLN A 40 -9.164 9.107 -2.308 1.00 0.00 C ATOM 616 OE1 GLN A 40 -9.364 8.553 -3.387 1.00 0.00 O ATOM 617 NE2 GLN A 40 -8.652 8.460 -1.269 1.00 0.00 N ATOM 0 H GLN A 40 -6.319 12.821 -2.733 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.326 12.833 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -8.768 12.315 -3.096 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -7.650 10.966 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.796 10.735 -1.062 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.393 10.819 -2.708 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.499 8.950 -0.388 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -8.411 7.472 -1.351 1.00 0.00 H new ATOM 626 N PHE A 41 -6.227 10.301 -0.629 1.00 0.00 N ATOM 627 CA PHE A 41 -5.727 9.239 0.226 1.00 0.00 C ATOM 628 C PHE A 41 -5.140 9.830 1.489 1.00 0.00 C ATOM 629 O PHE A 41 -5.537 9.463 2.586 1.00 0.00 O ATOM 630 CB PHE A 41 -4.671 8.418 -0.504 1.00 0.00 C ATOM 631 CG PHE A 41 -5.143 7.894 -1.821 1.00 0.00 C ATOM 632 CD1 PHE A 41 -5.835 6.703 -1.900 1.00 0.00 C ATOM 633 CD2 PHE A 41 -4.900 8.604 -2.978 1.00 0.00 C ATOM 634 CE1 PHE A 41 -6.276 6.232 -3.119 1.00 0.00 C ATOM 635 CE2 PHE A 41 -5.337 8.139 -4.200 1.00 0.00 C ATOM 636 CZ PHE A 41 -6.027 6.948 -4.270 1.00 0.00 C ATOM 0 H PHE A 41 -5.718 10.411 -1.506 1.00 0.00 H new ATOM 0 HA PHE A 41 -6.556 8.582 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.785 9.034 -0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.370 7.581 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -6.033 6.136 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -4.360 9.538 -2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -6.818 5.299 -3.172 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.140 8.705 -5.098 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.372 6.577 -5.224 1.00 0.00 H new ATOM 646 N LEU A 42 -4.221 10.774 1.314 1.00 0.00 N ATOM 647 CA LEU A 42 -3.576 11.452 2.434 1.00 0.00 C ATOM 648 C LEU A 42 -4.611 11.932 3.438 1.00 0.00 C ATOM 649 O LEU A 42 -4.439 11.778 4.644 1.00 0.00 O ATOM 650 CB LEU A 42 -2.766 12.638 1.926 1.00 0.00 C ATOM 651 CG LEU A 42 -1.632 12.281 0.977 1.00 0.00 C ATOM 652 CD1 LEU A 42 -0.930 13.537 0.481 1.00 0.00 C ATOM 653 CD2 LEU A 42 -0.645 11.351 1.667 1.00 0.00 C ATOM 0 H LEU A 42 -3.903 11.090 0.398 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.911 10.744 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.440 13.329 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.350 13.168 2.782 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.051 11.765 0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.122 13.259 -0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.645 14.169 -0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.520 14.084 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.163 11.102 0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.233 11.846 2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.157 10.438 1.971 1.00 0.00 H new ATOM 665 N GLU A 43 -5.690 12.498 2.921 1.00 0.00 N ATOM 666 CA GLU A 43 -6.799 12.944 3.749 1.00 0.00 C ATOM 667 C GLU A 43 -7.401 11.800 4.555 1.00 0.00 C ATOM 668 O GLU A 43 -7.246 11.752 5.773 1.00 0.00 O ATOM 669 CB GLU A 43 -7.882 13.599 2.900 1.00 0.00 C ATOM 670 CG GLU A 43 -7.817 15.109 2.926 1.00 0.00 C ATOM 671 CD GLU A 43 -7.819 15.640 4.343 1.00 0.00 C ATOM 672 OE1 GLU A 43 -8.789 15.371 5.082 1.00 0.00 O ATOM 673 OE2 GLU A 43 -6.855 16.333 4.726 1.00 0.00 O ATOM 0 H GLU A 43 -5.821 12.660 1.923 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.398 13.678 4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.788 13.254 1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.860 13.276 3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.916 15.444 2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.667 15.520 2.381 1.00 0.00 H new ATOM 680 N SER A 44 -8.073 10.879 3.876 1.00 0.00 N ATOM 681 CA SER A 44 -8.771 9.792 4.547 1.00 0.00 C ATOM 682 C SER A 44 -7.829 8.986 5.434 1.00 0.00 C ATOM 683 O SER A 44 -8.188 8.593 6.541 1.00 0.00 O ATOM 684 CB SER A 44 -9.426 8.886 3.507 1.00 0.00 C ATOM 685 OG SER A 44 -10.360 9.611 2.726 1.00 0.00 O ATOM 0 H SER A 44 -8.149 10.864 2.859 1.00 0.00 H new ATOM 0 HA SER A 44 -9.538 10.223 5.190 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.662 8.455 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.928 8.056 4.005 1.00 0.00 H new ATOM 0 HG SER A 44 -10.767 9.013 2.065 1.00 0.00 H new ATOM 691 N ILE A 45 -6.610 8.790 4.961 1.00 0.00 N ATOM 692 CA ILE A 45 -5.630 7.983 5.670 1.00 0.00 C ATOM 693 C ILE A 45 -5.139 8.695 6.933 1.00 0.00 C ATOM 694 O ILE A 45 -4.865 8.054 7.949 1.00 0.00 O ATOM 695 CB ILE A 45 -4.450 7.627 4.736 1.00 0.00 C ATOM 696 CG1 ILE A 45 -4.952 6.746 3.592 1.00 0.00 C ATOM 697 CG2 ILE A 45 -3.332 6.924 5.483 1.00 0.00 C ATOM 698 CD1 ILE A 45 -3.913 6.469 2.530 1.00 0.00 C ATOM 0 H ILE A 45 -6.273 9.182 4.082 1.00 0.00 H new ATOM 0 HA ILE A 45 -6.111 7.056 5.983 1.00 0.00 H new ATOM 0 HB ILE A 45 -4.043 8.556 4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -5.299 5.798 4.002 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.813 7.227 3.127 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -2.522 6.691 4.791 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -2.958 7.574 6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.711 6.001 5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -4.346 5.838 1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -3.582 7.410 2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -3.061 5.959 2.979 1.00 0.00 H new ATOM 710 N ARG A 46 -5.064 10.022 6.884 1.00 0.00 N ATOM 711 CA ARG A 46 -4.650 10.800 8.049 1.00 0.00 C ATOM 712 C ARG A 46 -5.803 10.885 9.053 1.00 0.00 C ATOM 713 O ARG A 46 -5.586 11.013 10.257 1.00 0.00 O ATOM 714 CB ARG A 46 -4.180 12.206 7.628 1.00 0.00 C ATOM 715 CG ARG A 46 -5.281 13.258 7.605 1.00 0.00 C ATOM 716 CD ARG A 46 -5.009 14.355 6.585 1.00 0.00 C ATOM 717 NE ARG A 46 -3.738 15.044 6.799 1.00 0.00 N ATOM 718 CZ ARG A 46 -3.322 16.067 6.046 1.00 0.00 C ATOM 719 NH1 ARG A 46 -4.124 16.578 5.111 1.00 0.00 N ATOM 720 NH2 ARG A 46 -2.119 16.597 6.247 1.00 0.00 N ATOM 0 H ARG A 46 -5.282 10.578 6.057 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.808 10.299 8.527 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.396 12.533 8.311 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.733 12.144 6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.233 12.780 7.376 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.378 13.702 8.596 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.015 13.921 5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.819 15.083 6.621 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.138 14.728 7.561 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.056 16.188 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.805 17.359 4.537 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.512 16.223 6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.803 17.378 5.672 1.00 0.00 H new ATOM 734 N ARG A 47 -7.032 10.806 8.543 1.00 0.00 N ATOM 735 CA ARG A 47 -8.222 10.820 9.390 1.00 0.00 C ATOM 736 C ARG A 47 -8.436 9.453 10.036 1.00 0.00 C ATOM 737 O ARG A 47 -9.145 9.328 11.033 1.00 0.00 O ATOM 738 CB ARG A 47 -9.469 11.206 8.584 1.00 0.00 C ATOM 739 CG ARG A 47 -9.313 12.472 7.752 1.00 0.00 C ATOM 740 CD ARG A 47 -8.831 13.639 8.591 1.00 0.00 C ATOM 741 NE ARG A 47 -8.424 14.780 7.768 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.849 15.878 8.257 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.685 16.018 9.565 1.00 0.00 N ATOM 744 NH2 ARG A 47 -7.443 16.836 7.434 1.00 0.00 N ATOM 0 H ARG A 47 -7.229 10.732 7.545 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.064 11.566 10.169 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.729 10.380 7.922 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.305 11.338 9.271 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.607 12.290 6.942 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -10.268 12.725 7.292 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -9.625 13.948 9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.991 13.319 9.207 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.590 14.731 6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.999 15.284 10.200 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.244 16.860 9.937 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.571 16.732 6.427 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.003 17.677 7.808 1.00 0.00 H new ATOM 758 N GLY A 48 -7.818 8.431 9.455 1.00 0.00 N ATOM 759 CA GLY A 48 -7.967 7.079 9.961 1.00 0.00 C ATOM 760 C GLY A 48 -9.078 6.335 9.252 1.00 0.00 C ATOM 761 O GLY A 48 -9.525 5.280 9.706 1.00 0.00 O ATOM 0 H GLY A 48 -7.213 8.516 8.638 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -7.029 6.538 9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.176 7.112 11.030 1.00 0.00 H new ATOM 765 N GLU A 49 -9.521 6.891 8.137 1.00 0.00 N ATOM 766 CA GLU A 49 -10.607 6.314 7.363 1.00 0.00 C ATOM 767 C GLU A 49 -10.057 5.487 6.210 1.00 0.00 C ATOM 768 O GLU A 49 -8.858 5.515 5.929 1.00 0.00 O ATOM 769 CB GLU A 49 -11.510 7.417 6.821 1.00 0.00 C ATOM 770 CG GLU A 49 -12.119 8.287 7.905 1.00 0.00 C ATOM 771 CD GLU A 49 -13.026 9.361 7.345 1.00 0.00 C ATOM 772 OE1 GLU A 49 -14.204 9.057 7.061 1.00 0.00 O ATOM 773 OE2 GLU A 49 -12.567 10.511 7.186 1.00 0.00 O ATOM 0 H GLU A 49 -9.140 7.752 7.744 1.00 0.00 H new ATOM 0 HA GLU A 49 -11.189 5.664 8.017 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -10.935 8.046 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.311 6.965 6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.686 7.660 8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.321 8.754 8.482 1.00 0.00 H new ATOM 780 N VAL A 50 -10.937 4.755 5.546 1.00 0.00 N ATOM 781 CA VAL A 50 -10.538 3.897 4.442 1.00 0.00 C ATOM 782 C VAL A 50 -10.818 4.569 3.100 1.00 0.00 C ATOM 783 O VAL A 50 -11.972 4.814 2.749 1.00 0.00 O ATOM 784 CB VAL A 50 -11.264 2.535 4.487 1.00 0.00 C ATOM 785 CG1 VAL A 50 -10.817 1.652 3.332 1.00 0.00 C ATOM 786 CG2 VAL A 50 -11.019 1.836 5.818 1.00 0.00 C ATOM 0 H VAL A 50 -11.936 4.738 5.753 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.467 3.726 4.547 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.334 2.717 4.388 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -11.340 0.697 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -11.048 2.144 2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -9.742 1.482 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -11.540 0.879 5.827 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.950 1.669 5.950 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.392 2.460 6.631 1.00 0.00 H new ATOM 796 N PRO A 51 -9.753 4.899 2.351 1.00 0.00 N ATOM 797 CA PRO A 51 -9.865 5.462 1.000 1.00 0.00 C ATOM 798 C PRO A 51 -10.696 4.579 0.066 1.00 0.00 C ATOM 799 O PRO A 51 -10.611 3.348 0.112 1.00 0.00 O ATOM 800 CB PRO A 51 -8.413 5.513 0.513 1.00 0.00 C ATOM 801 CG PRO A 51 -7.593 5.551 1.743 1.00 0.00 C ATOM 802 CD PRO A 51 -8.349 4.768 2.781 1.00 0.00 C ATOM 0 HA PRO A 51 -10.367 6.430 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.171 4.641 -0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.236 6.393 -0.106 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -6.609 5.115 1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -7.433 6.578 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.032 3.725 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.195 5.173 3.781 1.00 0.00 H new ATOM 810 N ALA A 52 -11.475 5.228 -0.801 1.00 0.00 N ATOM 811 CA ALA A 52 -12.377 4.541 -1.721 1.00 0.00 C ATOM 812 C ALA A 52 -11.616 3.621 -2.668 1.00 0.00 C ATOM 813 O ALA A 52 -12.181 2.680 -3.210 1.00 0.00 O ATOM 814 CB ALA A 52 -13.189 5.557 -2.511 1.00 0.00 C ATOM 0 H ALA A 52 -11.497 6.244 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 52 -13.052 3.922 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -13.859 5.035 -3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -13.775 6.168 -1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -12.516 6.197 -3.081 1.00 0.00 H new ATOM 820 N GLU A 53 -10.333 3.907 -2.855 1.00 0.00 N ATOM 821 CA GLU A 53 -9.455 3.074 -3.672 1.00 0.00 C ATOM 822 C GLU A 53 -9.459 1.634 -3.172 1.00 0.00 C ATOM 823 O GLU A 53 -9.570 0.681 -3.947 1.00 0.00 O ATOM 824 CB GLU A 53 -8.032 3.620 -3.601 1.00 0.00 C ATOM 825 CG GLU A 53 -7.067 2.974 -4.574 1.00 0.00 C ATOM 826 CD GLU A 53 -7.333 3.375 -6.010 1.00 0.00 C ATOM 827 OE1 GLU A 53 -8.417 3.047 -6.533 1.00 0.00 O ATOM 828 OE2 GLU A 53 -6.459 4.027 -6.621 1.00 0.00 O ATOM 0 H GLU A 53 -9.872 4.720 -2.447 1.00 0.00 H new ATOM 0 HA GLU A 53 -9.817 3.092 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.057 4.693 -3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.653 3.484 -2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.047 3.250 -4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.137 1.890 -4.484 1.00 0.00 H new ATOM 835 N LEU A 54 -9.354 1.493 -1.860 1.00 0.00 N ATOM 836 CA LEU A 54 -9.264 0.190 -1.232 1.00 0.00 C ATOM 837 C LEU A 54 -10.660 -0.382 -1.097 1.00 0.00 C ATOM 838 O LEU A 54 -10.862 -1.597 -1.071 1.00 0.00 O ATOM 839 CB LEU A 54 -8.620 0.314 0.151 1.00 0.00 C ATOM 840 CG LEU A 54 -7.626 1.453 0.320 1.00 0.00 C ATOM 841 CD1 LEU A 54 -7.125 1.486 1.754 1.00 0.00 C ATOM 842 CD2 LEU A 54 -6.469 1.294 -0.644 1.00 0.00 C ATOM 0 H LEU A 54 -9.329 2.275 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 54 -8.648 -0.469 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -9.412 0.436 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -8.112 -0.623 0.380 1.00 0.00 H new ATOM 0 HG LEU A 54 -8.125 2.396 0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -6.413 2.303 1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -7.967 1.638 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -6.635 0.541 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.768 2.117 -0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -5.961 0.349 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -6.844 1.301 -1.667 1.00 0.00 H new ATOM 854 N ARG A 55 -11.622 0.528 -1.005 1.00 0.00 N ATOM 855 CA ARG A 55 -13.030 0.168 -0.949 1.00 0.00 C ATOM 856 C ARG A 55 -13.465 -0.455 -2.272 1.00 0.00 C ATOM 857 O ARG A 55 -14.334 -1.323 -2.309 1.00 0.00 O ATOM 858 CB ARG A 55 -13.875 1.409 -0.656 1.00 0.00 C ATOM 859 CG ARG A 55 -15.312 1.098 -0.290 1.00 0.00 C ATOM 860 CD ARG A 55 -15.380 0.378 1.041 1.00 0.00 C ATOM 861 NE ARG A 55 -16.746 -0.022 1.379 1.00 0.00 N ATOM 862 CZ ARG A 55 -17.218 -0.091 2.622 1.00 0.00 C ATOM 863 NH1 ARG A 55 -16.442 0.231 3.647 1.00 0.00 N ATOM 864 NH2 ARG A 55 -18.471 -0.467 2.839 1.00 0.00 N ATOM 0 H ARG A 55 -11.447 1.532 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.176 -0.559 -0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.415 1.966 0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.865 2.059 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.888 2.022 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.765 0.482 -1.066 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.741 -0.505 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.988 1.027 1.824 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.376 -0.263 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.481 0.532 3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.806 0.177 4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -19.076 -0.704 2.053 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -18.830 -0.519 3.792 1.00 0.00 H new ATOM 980 N VAL A 63 -11.800 -4.087 4.612 1.00 0.00 N ATOM 981 CA VAL A 63 -10.642 -3.332 4.188 1.00 0.00 C ATOM 982 C VAL A 63 -10.177 -2.334 5.244 1.00 0.00 C ATOM 983 O VAL A 63 -10.950 -1.508 5.733 1.00 0.00 O ATOM 984 CB VAL A 63 -10.917 -2.582 2.868 1.00 0.00 C ATOM 985 CG1 VAL A 63 -12.133 -1.670 2.985 1.00 0.00 C ATOM 986 CG2 VAL A 63 -9.689 -1.802 2.436 1.00 0.00 C ATOM 0 HA VAL A 63 -9.847 -4.061 4.035 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.142 -3.323 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -12.296 -1.158 2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -13.012 -2.265 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -11.961 -0.934 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.900 -1.279 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.428 -1.078 3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.856 -2.489 2.286 1.00 0.00 H new ATOM 996 N ASN A 64 -8.920 -2.454 5.620 1.00 0.00 N ATOM 997 CA ASN A 64 -8.233 -1.423 6.361 1.00 0.00 C ATOM 998 C ASN A 64 -6.870 -1.216 5.722 1.00 0.00 C ATOM 999 O ASN A 64 -6.398 -2.082 4.987 1.00 0.00 O ATOM 1000 CB ASN A 64 -8.094 -1.830 7.821 1.00 0.00 C ATOM 1001 CG ASN A 64 -7.801 -0.642 8.715 1.00 0.00 C ATOM 1002 OD1 ASN A 64 -6.649 -0.353 9.031 1.00 0.00 O ATOM 1003 ND2 ASN A 64 -8.845 0.068 9.111 1.00 0.00 N ATOM 0 H ASN A 64 -8.347 -3.273 5.418 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.798 -0.491 6.333 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -9.013 -2.315 8.151 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -7.294 -2.563 7.918 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -8.709 0.889 9.701 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -9.785 -0.206 8.826 1.00 0.00 H new ATOM 1010 N LEU A 65 -6.237 -0.090 5.984 1.00 0.00 N ATOM 1011 CA LEU A 65 -4.977 0.221 5.333 1.00 0.00 C ATOM 1012 C LEU A 65 -3.825 -0.005 6.299 1.00 0.00 C ATOM 1013 O LEU A 65 -4.000 0.051 7.518 1.00 0.00 O ATOM 1014 CB LEU A 65 -4.975 1.662 4.826 1.00 0.00 C ATOM 1015 CG LEU A 65 -4.349 2.668 5.777 1.00 0.00 C ATOM 1016 CD1 LEU A 65 -3.196 3.397 5.103 1.00 0.00 C ATOM 1017 CD2 LEU A 65 -5.400 3.648 6.259 1.00 0.00 C ATOM 0 H LEU A 65 -6.569 0.620 6.637 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.853 -0.441 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.440 1.698 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.003 1.964 4.625 1.00 0.00 H new ATOM 0 HG LEU A 65 -3.949 2.135 6.640 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.761 4.113 5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -2.436 2.676 4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.564 3.925 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -4.943 4.366 6.940 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.823 4.177 5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.191 3.107 6.779 1.00 0.00 H new ATOM 1029 N ASP A 66 -2.656 -0.272 5.752 1.00 0.00 N ATOM 1030 CA ASP A 66 -1.486 -0.549 6.563 1.00 0.00 C ATOM 1031 C ASP A 66 -0.384 0.442 6.219 1.00 0.00 C ATOM 1032 O ASP A 66 -0.446 1.086 5.179 1.00 0.00 O ATOM 1033 CB ASP A 66 -1.007 -1.979 6.309 1.00 0.00 C ATOM 1034 CG ASP A 66 -0.466 -2.649 7.551 1.00 0.00 C ATOM 1035 OD1 ASP A 66 0.646 -2.294 7.995 1.00 0.00 O ATOM 1036 OD2 ASP A 66 -1.154 -3.542 8.088 1.00 0.00 O ATOM 0 H ASP A 66 -2.490 -0.303 4.746 1.00 0.00 H new ATOM 0 HA ASP A 66 -1.742 -0.446 7.618 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -1.835 -2.569 5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -0.232 -1.966 5.543 1.00 0.00 H new ATOM 1041 N MET A 67 0.616 0.571 7.076 1.00 0.00 N ATOM 1042 CA MET A 67 1.694 1.522 6.837 1.00 0.00 C ATOM 1043 C MET A 67 3.060 0.845 6.893 1.00 0.00 C ATOM 1044 O MET A 67 3.365 0.101 7.828 1.00 0.00 O ATOM 1045 CB MET A 67 1.639 2.671 7.846 1.00 0.00 C ATOM 1046 CG MET A 67 0.412 3.557 7.708 1.00 0.00 C ATOM 1047 SD MET A 67 0.401 4.912 8.900 1.00 0.00 S ATOM 1048 CE MET A 67 -1.073 5.793 8.395 1.00 0.00 C ATOM 0 H MET A 67 0.705 0.034 7.938 1.00 0.00 H new ATOM 0 HA MET A 67 1.554 1.925 5.834 1.00 0.00 H new ATOM 0 HB2 MET A 67 1.664 2.257 8.854 1.00 0.00 H new ATOM 0 HB3 MET A 67 2.532 3.285 7.731 1.00 0.00 H new ATOM 0 HG2 MET A 67 0.374 3.965 6.698 1.00 0.00 H new ATOM 0 HG3 MET A 67 -0.485 2.953 7.841 1.00 0.00 H new ATOM 0 HE1 MET A 67 -1.217 6.661 9.039 1.00 0.00 H new ATOM 0 HE2 MET A 67 -0.964 6.122 7.362 1.00 0.00 H new ATOM 0 HE3 MET A 67 -1.937 5.133 8.477 1.00 0.00 H new ATOM 1058 N GLU A 68 3.875 1.115 5.884 1.00 0.00 N ATOM 1059 CA GLU A 68 5.213 0.549 5.787 1.00 0.00 C ATOM 1060 C GLU A 68 6.183 1.631 5.311 1.00 0.00 C ATOM 1061 O GLU A 68 5.845 2.411 4.427 1.00 0.00 O ATOM 1062 CB GLU A 68 5.192 -0.627 4.804 1.00 0.00 C ATOM 1063 CG GLU A 68 6.287 -1.648 5.034 1.00 0.00 C ATOM 1064 CD GLU A 68 6.159 -2.843 4.114 1.00 0.00 C ATOM 1065 OE1 GLU A 68 5.451 -3.797 4.468 1.00 0.00 O ATOM 1066 OE2 GLU A 68 6.774 -2.834 3.027 1.00 0.00 O ATOM 0 H GLU A 68 3.628 1.732 5.110 1.00 0.00 H new ATOM 0 HA GLU A 68 5.541 0.187 6.761 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.225 -1.126 4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.280 -0.239 3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.258 -1.177 4.881 1.00 0.00 H new ATOM 0 HG3 GLU A 68 6.255 -1.985 6.070 1.00 0.00 H new ATOM 1073 N ASP A 69 7.382 1.679 5.877 1.00 0.00 N ATOM 1074 CA ASP A 69 8.336 2.743 5.548 1.00 0.00 C ATOM 1075 C ASP A 69 9.421 2.249 4.600 1.00 0.00 C ATOM 1076 O ASP A 69 10.098 1.254 4.868 1.00 0.00 O ATOM 1077 CB ASP A 69 8.979 3.309 6.824 1.00 0.00 C ATOM 1078 CG ASP A 69 10.264 4.089 6.563 1.00 0.00 C ATOM 1079 OD1 ASP A 69 10.333 4.838 5.567 1.00 0.00 O ATOM 1080 OD2 ASP A 69 11.218 3.953 7.364 1.00 0.00 O ATOM 0 H ASP A 69 7.720 1.002 6.561 1.00 0.00 H new ATOM 0 HA ASP A 69 7.779 3.534 5.046 1.00 0.00 H new ATOM 0 HB2 ASP A 69 8.263 3.961 7.324 1.00 0.00 H new ATOM 0 HB3 ASP A 69 9.194 2.488 7.508 1.00 0.00 H new ATOM 1085 N HIS A 70 9.562 2.947 3.477 1.00 0.00 N ATOM 1086 CA HIS A 70 10.613 2.670 2.504 1.00 0.00 C ATOM 1087 C HIS A 70 11.042 3.966 1.829 1.00 0.00 C ATOM 1088 O HIS A 70 11.348 3.984 0.637 1.00 0.00 O ATOM 1089 CB HIS A 70 10.146 1.683 1.430 1.00 0.00 C ATOM 1090 CG HIS A 70 9.836 0.310 1.929 1.00 0.00 C ATOM 1091 ND1 HIS A 70 10.757 -0.719 1.951 1.00 0.00 N ATOM 1092 CD2 HIS A 70 8.687 -0.211 2.411 1.00 0.00 C ATOM 1093 CE1 HIS A 70 10.180 -1.806 2.423 1.00 0.00 C ATOM 1094 NE2 HIS A 70 8.929 -1.523 2.708 1.00 0.00 N ATOM 0 H HIS A 70 8.951 3.721 3.216 1.00 0.00 H new ATOM 0 HA HIS A 70 11.450 2.224 3.041 1.00 0.00 H new ATOM 0 HB2 HIS A 70 9.256 2.088 0.948 1.00 0.00 H new ATOM 0 HB3 HIS A 70 10.918 1.610 0.664 1.00 0.00 H new ATOM 0 HD2 HIS A 70 7.751 0.312 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 70 10.655 -2.767 2.553 1.00 0.00 H new ATOM 0 HE2 HIS A 70 8.247 -2.178 3.090 1.00 0.00 H new ATOM 1103 N ARG A 71 11.044 5.049 2.592 1.00 0.00 N ATOM 1104 CA ARG A 71 11.421 6.364 2.081 1.00 0.00 C ATOM 1105 C ARG A 71 12.858 6.356 1.577 1.00 0.00 C ATOM 1106 O ARG A 71 13.203 7.041 0.617 1.00 0.00 O ATOM 1107 CB ARG A 71 11.270 7.408 3.184 1.00 0.00 C ATOM 1108 CG ARG A 71 9.902 7.384 3.835 1.00 0.00 C ATOM 1109 CD ARG A 71 9.898 8.078 5.186 1.00 0.00 C ATOM 1110 NE ARG A 71 9.983 9.530 5.074 1.00 0.00 N ATOM 1111 CZ ARG A 71 9.559 10.367 6.021 1.00 0.00 C ATOM 1112 NH1 ARG A 71 9.062 9.888 7.158 1.00 0.00 N ATOM 1113 NH2 ARG A 71 9.628 11.679 5.829 1.00 0.00 N ATOM 0 H ARG A 71 10.786 5.044 3.579 1.00 0.00 H new ATOM 0 HA ARG A 71 10.763 6.613 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 71 12.032 7.238 3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 71 11.451 8.399 2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.180 7.868 3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.578 6.351 3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.988 7.812 5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.737 7.714 5.779 1.00 0.00 H new ATOM 0 HE ARG A 71 10.388 9.926 4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.005 8.880 7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.738 10.528 7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.006 12.048 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.303 12.318 6.554 1.00 0.00 H new ATOM 1127 N ASP A 72 13.684 5.561 2.236 1.00 0.00 N ATOM 1128 CA ASP A 72 15.094 5.436 1.888 1.00 0.00 C ATOM 1129 C ASP A 72 15.276 4.473 0.710 1.00 0.00 C ATOM 1130 O ASP A 72 16.365 4.334 0.151 1.00 0.00 O ATOM 1131 CB ASP A 72 15.859 4.949 3.131 1.00 0.00 C ATOM 1132 CG ASP A 72 17.322 4.642 2.887 1.00 0.00 C ATOM 1133 OD1 ASP A 72 18.125 5.587 2.782 1.00 0.00 O ATOM 1134 OD2 ASP A 72 17.679 3.446 2.841 1.00 0.00 O ATOM 0 H ASP A 72 13.399 4.984 3.027 1.00 0.00 H new ATOM 0 HA ASP A 72 15.489 6.403 1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 72 15.785 5.709 3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 72 15.372 4.053 3.514 1.00 0.00 H new ATOM 1139 N GLU A 73 14.187 3.827 0.328 1.00 0.00 N ATOM 1140 CA GLU A 73 14.196 2.849 -0.743 1.00 0.00 C ATOM 1141 C GLU A 73 13.611 3.418 -2.031 1.00 0.00 C ATOM 1142 O GLU A 73 14.201 3.291 -3.105 1.00 0.00 O ATOM 1143 CB GLU A 73 13.369 1.644 -0.307 1.00 0.00 C ATOM 1144 CG GLU A 73 14.093 0.708 0.643 1.00 0.00 C ATOM 1145 CD GLU A 73 15.213 -0.054 -0.031 1.00 0.00 C ATOM 1146 OE1 GLU A 73 16.311 0.510 -0.193 1.00 0.00 O ATOM 1147 OE2 GLU A 73 14.996 -1.228 -0.401 1.00 0.00 O ATOM 0 H GLU A 73 13.271 3.967 0.754 1.00 0.00 H new ATOM 0 HA GLU A 73 15.229 2.564 -0.942 1.00 0.00 H new ATOM 0 HB2 GLU A 73 12.456 1.997 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 73 13.067 1.084 -1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 73 14.499 1.284 1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 73 13.379 0.000 1.064 1.00 0.00 H new ATOM 1154 N ASP A 74 12.453 4.050 -1.889 1.00 0.00 N ATOM 1155 CA ASP A 74 11.608 4.471 -3.009 1.00 0.00 C ATOM 1156 C ASP A 74 10.975 3.249 -3.669 1.00 0.00 C ATOM 1157 O ASP A 74 11.238 2.113 -3.264 1.00 0.00 O ATOM 1158 CB ASP A 74 12.347 5.315 -4.050 1.00 0.00 C ATOM 1159 CG ASP A 74 11.396 6.112 -4.922 1.00 0.00 C ATOM 1160 OD1 ASP A 74 10.671 6.981 -4.397 1.00 0.00 O ATOM 1161 OD2 ASP A 74 11.347 5.844 -6.140 1.00 0.00 O ATOM 0 H ASP A 74 12.064 4.291 -0.977 1.00 0.00 H new ATOM 0 HA ASP A 74 10.834 5.115 -2.591 1.00 0.00 H new ATOM 0 HB2 ASP A 74 13.030 5.997 -3.544 1.00 0.00 H new ATOM 0 HB3 ASP A 74 12.954 4.664 -4.679 1.00 0.00 H new ATOM 1166 N PHE A 75 10.173 3.483 -4.694 1.00 0.00 N ATOM 1167 CA PHE A 75 9.222 2.486 -5.184 1.00 0.00 C ATOM 1168 C PHE A 75 9.901 1.182 -5.568 1.00 0.00 C ATOM 1169 O PHE A 75 10.953 1.186 -6.212 1.00 0.00 O ATOM 1170 CB PHE A 75 8.447 3.037 -6.371 1.00 0.00 C ATOM 1171 CG PHE A 75 7.256 2.203 -6.739 1.00 0.00 C ATOM 1172 CD1 PHE A 75 6.339 1.832 -5.770 1.00 0.00 C ATOM 1173 CD2 PHE A 75 7.040 1.811 -8.047 1.00 0.00 C ATOM 1174 CE1 PHE A 75 5.230 1.089 -6.096 1.00 0.00 C ATOM 1175 CE2 PHE A 75 5.932 1.061 -8.380 1.00 0.00 C ATOM 1176 CZ PHE A 75 5.026 0.698 -7.403 1.00 0.00 C ATOM 0 H PHE A 75 10.158 4.362 -5.211 1.00 0.00 H new ATOM 0 HA PHE A 75 8.534 2.268 -4.367 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.116 4.050 -6.142 1.00 0.00 H new ATOM 0 HB3 PHE A 75 9.113 3.106 -7.231 1.00 0.00 H new ATOM 0 HD1 PHE A 75 6.498 2.131 -4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.745 2.095 -8.814 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.520 0.812 -5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 75 5.773 0.758 -9.404 1.00 0.00 H new ATOM 0 HZ PHE A 75 4.159 0.109 -7.662 1.00 0.00 H new ATOM 1186 N VAL A 76 9.292 0.062 -5.179 1.00 0.00 N ATOM 1187 CA VAL A 76 9.915 -1.225 -5.422 1.00 0.00 C ATOM 1188 C VAL A 76 8.973 -2.414 -5.225 1.00 0.00 C ATOM 1189 O VAL A 76 9.287 -3.527 -5.649 1.00 0.00 O ATOM 1190 CB VAL A 76 11.139 -1.398 -4.499 1.00 0.00 C ATOM 1191 CG1 VAL A 76 10.727 -1.877 -3.112 1.00 0.00 C ATOM 1192 CG2 VAL A 76 12.169 -2.333 -5.120 1.00 0.00 C ATOM 0 H VAL A 76 8.389 0.025 -4.706 1.00 0.00 H new ATOM 0 HA VAL A 76 10.211 -1.223 -6.471 1.00 0.00 H new ATOM 0 HB VAL A 76 11.604 -0.419 -4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.613 -1.988 -2.487 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.054 -1.148 -2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.219 -2.838 -3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.020 -2.435 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.718 -3.311 -5.287 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.507 -1.922 -6.071 1.00 0.00 H new