USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 465 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 77:sc= 1.02 USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= -0.0926 (180deg=-0.597) USER MOD Single : A 29 GLN : amide:sc= -5.91! C(o=-5.9!,f=-6.3!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0231 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.031) USER MOD Single : A 44 THR OG1 : rot 97:sc= 0.875 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 60 LYS NZ :NH3+ -111:sc= -0.131 (180deg=-0.596) USER MOD Single : A 61 LYS NZ :NH3+ 151:sc= -0.107 (180deg=-0.551) USER MOD Single : A 62 THR OG1 : rot -26:sc= 0.318 USER MOD Single : A 64 THR OG1 : rot 113:sc= 1.21 USER MOD Single : A 66 GLN : amide:sc= -1.88! X(o=-1.9!,f=-1.7) USER MOD Single : A 69 CYS SG : rot 3:sc= -2.07 USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -4.753 17.473 -3.635 1.00 0.00 N ATOM 185 CA ALA A 18 -5.284 18.059 -2.411 1.00 0.00 C ATOM 186 C ALA A 18 -4.165 18.449 -1.450 1.00 0.00 C ATOM 187 O ALA A 18 -3.363 17.607 -1.046 1.00 0.00 O ATOM 188 CB ALA A 18 -6.246 17.089 -1.740 1.00 0.00 C ATOM 0 HA ALA A 18 -5.824 18.967 -2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.637 17.537 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.071 16.868 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.720 16.166 -1.495 1.00 0.00 H new ATOM 194 N SER A 19 -4.112 19.727 -1.088 1.00 0.00 N ATOM 195 CA SER A 19 -3.083 20.219 -0.172 1.00 0.00 C ATOM 196 C SER A 19 -3.045 19.379 1.103 1.00 0.00 C ATOM 197 O SER A 19 -1.988 19.187 1.702 1.00 0.00 O ATOM 198 CB SER A 19 -3.341 21.686 0.177 1.00 0.00 C ATOM 199 OG SER A 19 -4.675 21.881 0.612 1.00 0.00 O ATOM 0 H SER A 19 -4.766 20.440 -1.412 1.00 0.00 H new ATOM 0 HA SER A 19 -2.117 20.136 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.651 22.004 0.958 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.145 22.310 -0.695 1.00 0.00 H new ATOM 0 HG SER A 19 -4.813 22.826 0.830 1.00 0.00 H new ATOM 205 N HIS A 20 -4.208 18.880 1.503 1.00 0.00 N ATOM 206 CA HIS A 20 -4.323 18.052 2.700 1.00 0.00 C ATOM 207 C HIS A 20 -3.458 16.797 2.588 1.00 0.00 C ATOM 208 O HIS A 20 -3.008 16.251 3.595 1.00 0.00 O ATOM 209 CB HIS A 20 -5.784 17.664 2.937 1.00 0.00 C ATOM 210 CG HIS A 20 -6.299 18.066 4.285 1.00 0.00 C ATOM 211 ND1 HIS A 20 -6.573 19.374 4.627 1.00 0.00 N ATOM 212 CD2 HIS A 20 -6.590 17.324 5.380 1.00 0.00 C ATOM 213 CE1 HIS A 20 -7.009 19.419 5.874 1.00 0.00 C ATOM 214 NE2 HIS A 20 -7.029 18.189 6.352 1.00 0.00 N ATOM 0 H HIS A 20 -5.090 19.035 1.014 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.966 18.636 3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.403 18.126 2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.888 16.585 2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.495 16.252 5.472 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -7.299 20.310 6.410 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.323 17.924 7.292 1.00 0.00 H new ATOM 223 N ILE A 21 -3.221 16.355 1.357 1.00 0.00 N ATOM 224 CA ILE A 21 -2.400 15.174 1.113 1.00 0.00 C ATOM 225 C ILE A 21 -0.914 15.522 1.145 1.00 0.00 C ATOM 226 O ILE A 21 -0.087 14.730 1.600 1.00 0.00 O ATOM 227 CB ILE A 21 -2.731 14.525 -0.245 1.00 0.00 C ATOM 228 CG1 ILE A 21 -4.240 14.316 -0.382 1.00 0.00 C ATOM 229 CG2 ILE A 21 -1.991 13.203 -0.397 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.673 13.936 -1.781 1.00 0.00 C ATOM 0 H ILE A 21 -3.586 16.797 0.513 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.625 14.465 1.910 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.403 15.195 -1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.555 13.536 0.311 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.754 15.231 -0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.236 12.758 -1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.917 13.379 -0.341 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.290 12.525 0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.755 13.804 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.389 14.726 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.188 13.004 -2.072 1.00 0.00 H new ATOM 242 N LEU A 22 -0.585 16.710 0.649 1.00 0.00 N ATOM 243 CA LEU A 22 0.801 17.168 0.606 1.00 0.00 C ATOM 244 C LEU A 22 1.313 17.535 1.994 1.00 0.00 C ATOM 245 O LEU A 22 2.485 17.329 2.300 1.00 0.00 O ATOM 246 CB LEU A 22 0.933 18.367 -0.335 1.00 0.00 C ATOM 247 CG LEU A 22 0.256 18.201 -1.696 1.00 0.00 C ATOM 248 CD1 LEU A 22 0.123 19.546 -2.395 1.00 0.00 C ATOM 249 CD2 LEU A 22 1.037 17.223 -2.562 1.00 0.00 C ATOM 0 H LEU A 22 -1.260 17.375 0.270 1.00 0.00 H new ATOM 0 HA LEU A 22 1.410 16.346 0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.513 19.244 0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.992 18.568 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.744 17.798 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.361 19.407 -3.362 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.478 20.217 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.113 19.978 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.542 17.116 -3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.049 17.599 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.080 16.253 -2.067 1.00 0.00 H new ATOM 261 N THR A 23 0.440 18.081 2.832 1.00 0.00 N ATOM 262 CA THR A 23 0.827 18.469 4.183 1.00 0.00 C ATOM 263 C THR A 23 1.283 17.249 4.977 1.00 0.00 C ATOM 264 O THR A 23 2.345 17.256 5.600 1.00 0.00 O ATOM 265 CB THR A 23 -0.339 19.153 4.898 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.015 20.035 4.019 1.00 0.00 O ATOM 267 CG2 THR A 23 0.085 19.949 6.112 1.00 0.00 C ATOM 0 H THR A 23 -0.536 18.265 2.601 1.00 0.00 H new ATOM 0 HA THR A 23 1.656 19.173 4.113 1.00 0.00 H new ATOM 0 HB THR A 23 -0.991 18.344 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.590 19.519 3.416 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.791 20.407 6.571 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.567 19.287 6.831 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.786 20.728 5.810 1.00 0.00 H new ATOM 275 N ALA A 24 0.474 16.198 4.931 1.00 0.00 N ATOM 276 CA ALA A 24 0.774 14.961 5.614 1.00 0.00 C ATOM 277 C ALA A 24 1.914 14.226 4.924 1.00 0.00 C ATOM 278 O ALA A 24 2.747 13.615 5.580 1.00 0.00 O ATOM 279 CB ALA A 24 -0.465 14.080 5.682 1.00 0.00 C ATOM 0 H ALA A 24 -0.407 16.186 4.417 1.00 0.00 H new ATOM 0 HA ALA A 24 1.088 15.198 6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.223 13.152 6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.254 14.602 6.223 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.807 13.854 4.672 1.00 0.00 H new ATOM 285 N LEU A 25 1.975 14.308 3.594 1.00 0.00 N ATOM 286 CA LEU A 25 3.047 13.653 2.856 1.00 0.00 C ATOM 287 C LEU A 25 4.366 14.309 3.197 1.00 0.00 C ATOM 288 O LEU A 25 5.356 13.634 3.462 1.00 0.00 O ATOM 289 CB LEU A 25 2.801 13.724 1.350 1.00 0.00 C ATOM 290 CG LEU A 25 2.137 12.492 0.740 1.00 0.00 C ATOM 291 CD1 LEU A 25 1.847 12.717 -0.736 1.00 0.00 C ATOM 292 CD2 LEU A 25 3.016 11.262 0.930 1.00 0.00 C ATOM 0 H LEU A 25 1.304 14.814 3.016 1.00 0.00 H new ATOM 0 HA LEU A 25 3.075 12.602 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.178 14.594 1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.755 13.888 0.850 1.00 0.00 H new ATOM 0 HG LEU A 25 1.191 12.322 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.374 11.828 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.179 13.571 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.780 12.913 -1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.527 10.394 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.978 11.423 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.173 11.088 1.994 1.00 0.00 H new ATOM 304 N ARG A 26 4.359 15.636 3.207 1.00 0.00 N ATOM 305 CA ARG A 26 5.531 16.408 3.538 1.00 0.00 C ATOM 306 C ARG A 26 5.959 16.102 4.970 1.00 0.00 C ATOM 307 O ARG A 26 7.064 16.442 5.384 1.00 0.00 O ATOM 308 CB ARG A 26 5.235 17.903 3.403 1.00 0.00 C ATOM 309 CG ARG A 26 6.472 18.747 3.139 1.00 0.00 C ATOM 310 CD ARG A 26 6.597 19.885 4.140 1.00 0.00 C ATOM 311 NE ARG A 26 5.821 21.054 3.737 1.00 0.00 N ATOM 312 CZ ARG A 26 6.210 21.917 2.800 1.00 0.00 C ATOM 313 NH1 ARG A 26 7.365 21.743 2.170 1.00 0.00 N ATOM 314 NH2 ARG A 26 5.443 22.953 2.495 1.00 0.00 N ATOM 0 H ARG A 26 3.538 16.199 2.985 1.00 0.00 H new ATOM 0 HA ARG A 26 6.334 16.141 2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.524 18.052 2.591 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.754 18.254 4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.360 18.118 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.427 19.154 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.259 19.545 5.119 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.646 20.164 4.243 1.00 0.00 H new ATOM 0 HE ARG A 26 4.928 21.220 4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.958 20.946 2.403 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.660 22.406 1.453 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.555 23.090 2.978 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.741 23.614 1.778 1.00 0.00 H new ATOM 328 N GLU A 27 5.059 15.485 5.743 1.00 0.00 N ATOM 329 CA GLU A 27 5.351 15.174 7.135 1.00 0.00 C ATOM 330 C GLU A 27 5.093 13.705 7.487 1.00 0.00 C ATOM 331 O GLU A 27 6.038 12.927 7.610 1.00 0.00 O ATOM 332 CB GLU A 27 4.535 16.081 8.059 1.00 0.00 C ATOM 333 CG GLU A 27 5.318 16.585 9.261 1.00 0.00 C ATOM 334 CD GLU A 27 4.609 16.319 10.574 1.00 0.00 C ATOM 335 OE1 GLU A 27 4.750 15.199 11.109 1.00 0.00 O ATOM 336 OE2 GLU A 27 3.913 17.230 11.069 1.00 0.00 O ATOM 0 H GLU A 27 4.133 15.196 5.427 1.00 0.00 H new ATOM 0 HA GLU A 27 6.416 15.354 7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.172 16.935 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.659 15.536 8.409 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.297 16.107 9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.488 17.656 9.155 1.00 0.00 H new ATOM 343 N LYS A 28 3.819 13.324 7.687 1.00 0.00 N ATOM 344 CA LYS A 28 3.525 11.935 8.069 1.00 0.00 C ATOM 345 C LYS A 28 2.318 11.306 7.351 1.00 0.00 C ATOM 346 O LYS A 28 1.453 10.723 8.008 1.00 0.00 O ATOM 347 CB LYS A 28 3.335 11.851 9.587 1.00 0.00 C ATOM 348 CG LYS A 28 4.520 11.228 10.309 1.00 0.00 C ATOM 349 CD LYS A 28 4.686 9.760 9.947 1.00 0.00 C ATOM 350 CE LYS A 28 5.943 9.524 9.122 1.00 0.00 C ATOM 351 NZ LYS A 28 7.174 9.931 9.853 1.00 0.00 N ATOM 0 H LYS A 28 3.006 13.933 7.595 1.00 0.00 H new ATOM 0 HA LYS A 28 4.387 11.350 7.747 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.165 12.853 9.981 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.440 11.268 9.802 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.430 11.772 10.053 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.383 11.325 11.386 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.731 9.163 10.858 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.814 9.422 9.387 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.010 8.469 8.858 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.874 10.083 8.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.975 9.350 9.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.375 10.933 9.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.033 9.794 10.874 1.00 0.00 H new ATOM 365 N GLN A 29 2.265 11.365 6.028 1.00 0.00 N ATOM 366 CA GLN A 29 1.160 10.732 5.305 1.00 0.00 C ATOM 367 C GLN A 29 1.509 9.284 5.023 1.00 0.00 C ATOM 368 O GLN A 29 2.659 8.986 4.713 1.00 0.00 O ATOM 369 CB GLN A 29 0.851 11.436 3.981 1.00 0.00 C ATOM 370 CG GLN A 29 -0.309 10.803 3.225 1.00 0.00 C ATOM 371 CD GLN A 29 0.090 10.258 1.863 1.00 0.00 C ATOM 372 OE1 GLN A 29 -0.314 10.788 0.829 1.00 0.00 O ATOM 373 NE2 GLN A 29 0.882 9.189 1.855 1.00 0.00 N ATOM 0 H GLN A 29 2.955 11.832 5.440 1.00 0.00 H new ATOM 0 HA GLN A 29 0.274 10.803 5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.620 12.483 4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.740 11.419 3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.727 9.994 3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.098 11.544 3.096 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.195 8.780 2.735 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.176 8.779 0.969 1.00 0.00 H new ATOM 382 N ALA A 30 0.528 8.383 5.157 1.00 0.00 N ATOM 383 CA ALA A 30 0.718 6.974 4.961 1.00 0.00 C ATOM 384 C ALA A 30 1.838 6.643 4.018 1.00 0.00 C ATOM 385 O ALA A 30 1.641 6.419 2.826 1.00 0.00 O ATOM 386 CB ALA A 30 -0.557 6.396 4.409 1.00 0.00 C ATOM 0 H ALA A 30 -0.428 8.635 5.409 1.00 0.00 H new ATOM 0 HA ALA A 30 0.981 6.549 5.929 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.433 5.324 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.370 6.568 5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.793 6.876 3.459 1.00 0.00 H new ATOM 392 N PRO A 31 3.037 6.566 4.567 1.00 0.00 N ATOM 393 CA PRO A 31 4.195 6.212 3.809 1.00 0.00 C ATOM 394 C PRO A 31 4.321 4.704 3.739 1.00 0.00 C ATOM 395 O PRO A 31 5.127 4.183 2.979 1.00 0.00 O ATOM 396 CB PRO A 31 5.320 6.812 4.638 1.00 0.00 C ATOM 397 CG PRO A 31 4.857 6.640 6.042 1.00 0.00 C ATOM 398 CD PRO A 31 3.358 6.779 5.996 1.00 0.00 C ATOM 0 HA PRO A 31 4.183 6.566 2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.265 6.297 4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.479 7.863 4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.148 5.665 6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.300 7.392 6.695 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.867 6.043 6.632 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.035 7.762 6.338 1.00 0.00 H new ATOM 406 N GLU A 32 3.513 3.988 4.540 1.00 0.00 N ATOM 407 CA GLU A 32 3.576 2.524 4.510 1.00 0.00 C ATOM 408 C GLU A 32 2.255 1.819 4.213 1.00 0.00 C ATOM 409 O GLU A 32 2.021 1.367 3.094 1.00 0.00 O ATOM 410 CB GLU A 32 4.198 1.988 5.807 1.00 0.00 C ATOM 411 CG GLU A 32 5.012 3.019 6.576 1.00 0.00 C ATOM 412 CD GLU A 32 5.917 2.388 7.617 1.00 0.00 C ATOM 413 OE1 GLU A 32 5.551 1.324 8.158 1.00 0.00 O ATOM 414 OE2 GLU A 32 6.994 2.960 7.892 1.00 0.00 O ATOM 0 H GLU A 32 2.835 4.383 5.191 1.00 0.00 H new ATOM 0 HA GLU A 32 4.214 2.286 3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.403 1.614 6.452 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.839 1.140 5.567 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.616 3.595 5.876 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.335 3.720 7.065 1.00 0.00 H new ATOM 421 N LEU A 33 1.417 1.684 5.241 1.00 0.00 N ATOM 422 CA LEU A 33 0.152 0.974 5.105 1.00 0.00 C ATOM 423 C LEU A 33 -1.055 1.862 5.373 1.00 0.00 C ATOM 424 O LEU A 33 -2.195 1.412 5.236 1.00 0.00 O ATOM 425 CB LEU A 33 0.146 -0.237 6.054 1.00 0.00 C ATOM 426 CG LEU A 33 -1.234 -0.743 6.496 1.00 0.00 C ATOM 427 CD1 LEU A 33 -2.008 -1.305 5.311 1.00 0.00 C ATOM 428 CD2 LEU A 33 -1.089 -1.790 7.592 1.00 0.00 C ATOM 0 H LEU A 33 1.594 2.057 6.174 1.00 0.00 H new ATOM 0 HA LEU A 33 0.069 0.643 4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.672 -1.058 5.566 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.717 0.023 6.945 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.797 0.099 6.897 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.983 -1.658 5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.143 -0.525 4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.453 -2.135 4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.076 -2.139 7.895 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.506 -2.631 7.217 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.581 -1.350 8.450 1.00 0.00 H new ATOM 440 N SER A 34 -0.834 3.117 5.728 1.00 0.00 N ATOM 441 CA SER A 34 -1.959 3.982 5.966 1.00 0.00 C ATOM 442 C SER A 34 -2.608 4.323 4.628 1.00 0.00 C ATOM 443 O SER A 34 -3.759 4.760 4.587 1.00 0.00 O ATOM 444 CB SER A 34 -1.551 5.232 6.750 1.00 0.00 C ATOM 445 OG SER A 34 -1.785 5.058 8.137 1.00 0.00 O ATOM 0 H SER A 34 0.085 3.542 5.853 1.00 0.00 H new ATOM 0 HA SER A 34 -2.690 3.467 6.589 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.496 5.445 6.579 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.113 6.093 6.388 1.00 0.00 H new ATOM 0 HG SER A 34 -1.516 5.868 8.618 1.00 0.00 H new ATOM 451 N LEU A 35 -1.871 4.112 3.517 1.00 0.00 N ATOM 452 CA LEU A 35 -2.416 4.401 2.191 1.00 0.00 C ATOM 453 C LEU A 35 -3.524 3.414 1.836 1.00 0.00 C ATOM 454 O LEU A 35 -3.568 2.304 2.364 1.00 0.00 O ATOM 455 CB LEU A 35 -1.321 4.317 1.125 1.00 0.00 C ATOM 456 CG LEU A 35 -0.341 5.487 1.103 1.00 0.00 C ATOM 457 CD1 LEU A 35 0.879 5.147 0.262 1.00 0.00 C ATOM 458 CD2 LEU A 35 -1.020 6.745 0.582 1.00 0.00 C ATOM 0 H LEU A 35 -0.917 3.750 3.518 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.823 5.412 2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.758 3.396 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.795 4.243 0.146 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.010 5.676 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.566 5.993 0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.380 4.275 0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.567 4.928 -0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.305 7.568 0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.383 6.570 -0.431 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.859 7.000 1.229 1.00 0.00 H new ATOM 470 N SER A 36 -4.407 3.817 0.926 1.00 0.00 N ATOM 471 CA SER A 36 -5.492 2.975 0.484 1.00 0.00 C ATOM 472 C SER A 36 -5.226 2.529 -0.949 1.00 0.00 C ATOM 473 O SER A 36 -4.080 2.520 -1.403 1.00 0.00 O ATOM 474 CB SER A 36 -6.822 3.728 0.579 1.00 0.00 C ATOM 475 OG SER A 36 -6.949 4.672 -0.472 1.00 0.00 O ATOM 0 H SER A 36 -4.383 4.735 0.481 1.00 0.00 H new ATOM 0 HA SER A 36 -5.557 2.096 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.649 3.019 0.537 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.887 4.238 1.540 1.00 0.00 H new ATOM 0 HG SER A 36 -7.807 5.139 -0.391 1.00 0.00 H new ATOM 481 N SER A 37 -6.276 2.149 -1.651 1.00 0.00 N ATOM 482 CA SER A 37 -6.147 1.688 -3.029 1.00 0.00 C ATOM 483 C SER A 37 -5.628 2.793 -3.953 1.00 0.00 C ATOM 484 O SER A 37 -4.587 2.635 -4.591 1.00 0.00 O ATOM 485 CB SER A 37 -7.493 1.176 -3.541 1.00 0.00 C ATOM 486 OG SER A 37 -7.991 0.136 -2.718 1.00 0.00 O ATOM 0 H SER A 37 -7.231 2.149 -1.293 1.00 0.00 H new ATOM 0 HA SER A 37 -5.419 0.876 -3.036 1.00 0.00 H new ATOM 0 HB2 SER A 37 -8.210 1.996 -3.569 1.00 0.00 H new ATOM 0 HB3 SER A 37 -7.383 0.814 -4.563 1.00 0.00 H new ATOM 0 HG SER A 37 -8.853 -0.172 -3.066 1.00 0.00 H new ATOM 492 N GLN A 38 -6.361 3.901 -4.039 1.00 0.00 N ATOM 493 CA GLN A 38 -5.973 5.013 -4.908 1.00 0.00 C ATOM 494 C GLN A 38 -4.855 5.859 -4.309 1.00 0.00 C ATOM 495 O GLN A 38 -4.049 6.434 -5.039 1.00 0.00 O ATOM 496 CB GLN A 38 -7.174 5.909 -5.201 1.00 0.00 C ATOM 497 CG GLN A 38 -8.293 5.205 -5.951 1.00 0.00 C ATOM 498 CD GLN A 38 -9.055 6.139 -6.871 1.00 0.00 C ATOM 499 OE1 GLN A 38 -10.275 6.266 -6.773 1.00 0.00 O ATOM 500 NE2 GLN A 38 -8.337 6.797 -7.773 1.00 0.00 N ATOM 0 H GLN A 38 -7.225 4.054 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.603 4.569 -5.832 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.566 6.295 -4.260 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.842 6.768 -5.784 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.874 4.386 -6.536 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.985 4.763 -5.234 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.327 6.661 -7.819 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.795 7.438 -8.420 1.00 0.00 H new ATOM 509 N ASP A 39 -4.809 5.942 -2.985 1.00 0.00 N ATOM 510 CA ASP A 39 -3.781 6.733 -2.320 1.00 0.00 C ATOM 511 C ASP A 39 -2.396 6.205 -2.666 1.00 0.00 C ATOM 512 O ASP A 39 -1.472 6.975 -2.927 1.00 0.00 O ATOM 513 CB ASP A 39 -3.991 6.716 -0.804 1.00 0.00 C ATOM 514 CG ASP A 39 -3.930 8.102 -0.197 1.00 0.00 C ATOM 515 OD1 ASP A 39 -3.262 8.979 -0.785 1.00 0.00 O ATOM 516 OD2 ASP A 39 -4.550 8.314 0.867 1.00 0.00 O ATOM 0 H ASP A 39 -5.464 5.477 -2.356 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.858 7.762 -2.671 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.958 6.266 -0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.231 6.086 -0.342 1.00 0.00 H new ATOM 521 N LEU A 40 -2.265 4.886 -2.678 1.00 0.00 N ATOM 522 CA LEU A 40 -0.999 4.249 -3.006 1.00 0.00 C ATOM 523 C LEU A 40 -0.705 4.359 -4.499 1.00 0.00 C ATOM 524 O LEU A 40 0.448 4.473 -4.907 1.00 0.00 O ATOM 525 CB LEU A 40 -1.014 2.781 -2.577 1.00 0.00 C ATOM 526 CG LEU A 40 0.209 2.333 -1.774 1.00 0.00 C ATOM 527 CD1 LEU A 40 -0.194 1.330 -0.704 1.00 0.00 C ATOM 528 CD2 LEU A 40 1.265 1.742 -2.696 1.00 0.00 C ATOM 0 H LEU A 40 -3.021 4.236 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.208 4.766 -2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.908 2.601 -1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.094 2.158 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 40 0.637 3.206 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.688 1.022 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.913 1.790 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.647 0.458 -1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.128 1.429 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.850 0.880 -3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.575 2.493 -3.423 1.00 0.00 H new ATOM 540 N GLU A 41 -1.759 4.318 -5.309 1.00 0.00 N ATOM 541 CA GLU A 41 -1.610 4.409 -6.757 1.00 0.00 C ATOM 542 C GLU A 41 -1.050 5.766 -7.171 1.00 0.00 C ATOM 543 O GLU A 41 0.003 5.845 -7.804 1.00 0.00 O ATOM 544 CB GLU A 41 -2.955 4.169 -7.443 1.00 0.00 C ATOM 545 CG GLU A 41 -3.365 2.706 -7.486 1.00 0.00 C ATOM 546 CD GLU A 41 -3.136 2.076 -8.846 1.00 0.00 C ATOM 547 OE1 GLU A 41 -2.301 2.601 -9.611 1.00 0.00 O ATOM 548 OE2 GLU A 41 -3.795 1.056 -9.145 1.00 0.00 O ATOM 0 H GLU A 41 -2.722 4.223 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.904 3.640 -7.070 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.725 4.738 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.908 4.554 -8.462 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.803 2.153 -6.734 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.419 2.620 -7.223 1.00 0.00 H new ATOM 555 N LEU A 42 -1.759 6.834 -6.815 1.00 0.00 N ATOM 556 CA LEU A 42 -1.330 8.186 -7.159 1.00 0.00 C ATOM 557 C LEU A 42 0.015 8.512 -6.524 1.00 0.00 C ATOM 558 O LEU A 42 0.826 9.236 -7.105 1.00 0.00 O ATOM 559 CB LEU A 42 -2.380 9.204 -6.714 1.00 0.00 C ATOM 560 CG LEU A 42 -2.705 9.190 -5.219 1.00 0.00 C ATOM 561 CD1 LEU A 42 -1.926 10.274 -4.491 1.00 0.00 C ATOM 562 CD2 LEU A 42 -4.200 9.366 -4.996 1.00 0.00 C ATOM 0 H LEU A 42 -2.632 6.789 -6.289 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.218 8.239 -8.242 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.034 10.201 -6.986 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.299 9.022 -7.271 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.408 8.223 -4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.171 10.247 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.857 10.104 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.190 11.249 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.412 9.353 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.521 10.318 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.739 8.553 -5.482 1.00 0.00 H new ATOM 574 N VAL A 43 0.255 7.971 -5.336 1.00 0.00 N ATOM 575 CA VAL A 43 1.514 8.207 -4.636 1.00 0.00 C ATOM 576 C VAL A 43 2.653 7.428 -5.294 1.00 0.00 C ATOM 577 O VAL A 43 3.782 7.913 -5.379 1.00 0.00 O ATOM 578 CB VAL A 43 1.413 7.826 -3.142 1.00 0.00 C ATOM 579 CG1 VAL A 43 2.786 7.816 -2.484 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.480 8.782 -2.416 1.00 0.00 C ATOM 0 H VAL A 43 -0.401 7.369 -4.838 1.00 0.00 H new ATOM 0 HA VAL A 43 1.727 9.274 -4.702 1.00 0.00 H new ATOM 0 HB VAL A 43 1.003 6.818 -3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.684 7.545 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.425 7.089 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.234 8.807 -2.561 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.418 8.502 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.864 9.799 -2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.513 8.732 -2.864 1.00 0.00 H new ATOM 590 N THR A 44 2.348 6.222 -5.762 1.00 0.00 N ATOM 591 CA THR A 44 3.347 5.380 -6.417 1.00 0.00 C ATOM 592 C THR A 44 3.867 6.046 -7.691 1.00 0.00 C ATOM 593 O THR A 44 4.967 5.746 -8.155 1.00 0.00 O ATOM 594 CB THR A 44 2.757 4.004 -6.741 1.00 0.00 C ATOM 595 OG1 THR A 44 2.481 3.285 -5.551 1.00 0.00 O ATOM 596 CG2 THR A 44 3.666 3.139 -7.591 1.00 0.00 C ATOM 0 H THR A 44 1.419 5.805 -5.701 1.00 0.00 H new ATOM 0 HA THR A 44 4.184 5.250 -5.731 1.00 0.00 H new ATOM 0 HB THR A 44 1.848 4.211 -7.305 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.535 3.388 -5.319 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.183 2.180 -7.780 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.863 3.640 -8.539 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.607 2.974 -7.066 1.00 0.00 H new ATOM 604 N LYS A 45 3.070 6.953 -8.250 1.00 0.00 N ATOM 605 CA LYS A 45 3.442 7.665 -9.460 1.00 0.00 C ATOM 606 C LYS A 45 4.027 9.024 -9.110 1.00 0.00 C ATOM 607 O LYS A 45 4.507 9.748 -9.983 1.00 0.00 O ATOM 608 CB LYS A 45 2.226 7.837 -10.373 1.00 0.00 C ATOM 609 CG LYS A 45 2.544 8.540 -11.683 1.00 0.00 C ATOM 610 CD LYS A 45 1.528 8.198 -12.760 1.00 0.00 C ATOM 611 CE LYS A 45 2.005 8.637 -14.135 1.00 0.00 C ATOM 612 NZ LYS A 45 1.215 8.004 -15.226 1.00 0.00 N ATOM 0 H LYS A 45 2.156 7.211 -7.877 1.00 0.00 H new ATOM 0 HA LYS A 45 4.196 7.081 -9.988 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.803 6.856 -10.590 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.461 8.404 -9.842 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.558 9.618 -11.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.541 8.254 -12.018 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.347 7.123 -12.763 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.578 8.681 -12.532 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.931 9.721 -14.216 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.058 8.380 -14.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.572 8.330 -16.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.306 6.970 -15.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.214 8.270 -15.129 1.00 0.00 H new ATOM 626 N GLU A 46 4.020 9.352 -7.820 1.00 0.00 N ATOM 627 CA GLU A 46 4.590 10.603 -7.364 1.00 0.00 C ATOM 628 C GLU A 46 5.931 10.319 -6.707 1.00 0.00 C ATOM 629 O GLU A 46 6.088 10.432 -5.492 1.00 0.00 O ATOM 630 CB GLU A 46 3.650 11.297 -6.376 1.00 0.00 C ATOM 631 CG GLU A 46 3.949 12.774 -6.187 1.00 0.00 C ATOM 632 CD GLU A 46 2.743 13.556 -5.705 1.00 0.00 C ATOM 633 OE1 GLU A 46 2.550 13.650 -4.474 1.00 0.00 O ATOM 634 OE2 GLU A 46 1.992 14.075 -6.556 1.00 0.00 O ATOM 0 H GLU A 46 3.627 8.769 -7.081 1.00 0.00 H new ATOM 0 HA GLU A 46 4.730 11.269 -8.215 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.623 11.184 -6.724 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.716 10.795 -5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.761 12.887 -5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.296 13.194 -7.131 1.00 0.00 H new ATOM 641 N ASP A 47 6.878 9.906 -7.534 1.00 0.00 N ATOM 642 CA ASP A 47 8.219 9.541 -7.084 1.00 0.00 C ATOM 643 C ASP A 47 8.958 10.710 -6.426 1.00 0.00 C ATOM 644 O ASP A 47 8.503 11.853 -6.469 1.00 0.00 O ATOM 645 CB ASP A 47 9.028 9.023 -8.277 1.00 0.00 C ATOM 646 CG ASP A 47 9.059 7.509 -8.341 1.00 0.00 C ATOM 647 OD1 ASP A 47 8.958 6.867 -7.275 1.00 0.00 O ATOM 648 OD2 ASP A 47 9.184 6.964 -9.457 1.00 0.00 O ATOM 0 H ASP A 47 6.741 9.813 -8.541 1.00 0.00 H new ATOM 0 HA ASP A 47 8.112 8.764 -6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.600 9.414 -9.200 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.048 9.402 -8.213 1.00 0.00 H new ATOM 653 N PRO A 48 10.109 10.411 -5.780 1.00 0.00 N ATOM 654 CA PRO A 48 10.942 11.395 -5.065 1.00 0.00 C ATOM 655 C PRO A 48 11.229 12.689 -5.834 1.00 0.00 C ATOM 656 O PRO A 48 11.834 13.606 -5.280 1.00 0.00 O ATOM 657 CB PRO A 48 12.260 10.642 -4.802 1.00 0.00 C ATOM 658 CG PRO A 48 12.151 9.353 -5.546 1.00 0.00 C ATOM 659 CD PRO A 48 10.686 9.064 -5.662 1.00 0.00 C ATOM 0 HA PRO A 48 10.419 11.736 -4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.116 11.221 -5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.403 10.467 -3.736 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.612 9.431 -6.531 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.666 8.552 -5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.461 8.448 -6.532 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.306 8.534 -4.789 1.00 0.00 H new ATOM 667 N LYS A 49 10.784 12.795 -7.083 1.00 0.00 N ATOM 668 CA LYS A 49 10.999 14.017 -7.852 1.00 0.00 C ATOM 669 C LYS A 49 9.950 15.057 -7.467 1.00 0.00 C ATOM 670 O LYS A 49 10.271 16.161 -7.001 1.00 0.00 O ATOM 671 CB LYS A 49 10.931 13.725 -9.352 1.00 0.00 C ATOM 672 CG LYS A 49 12.054 14.374 -10.148 1.00 0.00 C ATOM 673 CD LYS A 49 11.632 14.650 -11.582 1.00 0.00 C ATOM 674 CE LYS A 49 10.635 15.796 -11.662 1.00 0.00 C ATOM 675 NZ LYS A 49 9.359 15.377 -12.307 1.00 0.00 N ATOM 0 H LYS A 49 10.279 12.060 -7.579 1.00 0.00 H new ATOM 0 HA LYS A 49 11.991 14.408 -7.625 1.00 0.00 H new ATOM 0 HB2 LYS A 49 10.963 12.646 -9.506 1.00 0.00 H new ATOM 0 HB3 LYS A 49 9.973 14.074 -9.739 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.349 15.307 -9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 49 12.928 13.723 -10.144 1.00 0.00 H new ATOM 0 HD2 LYS A 49 12.511 14.889 -12.181 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.189 13.751 -12.011 1.00 0.00 H new ATOM 0 HE2 LYS A 49 10.429 16.169 -10.659 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.073 16.620 -12.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.706 16.186 -12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.551 15.044 -13.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.928 14.608 -11.756 1.00 0.00 H new ATOM 689 N ALA A 50 8.687 14.663 -7.582 1.00 0.00 N ATOM 690 CA ALA A 50 7.587 15.522 -7.183 1.00 0.00 C ATOM 691 C ALA A 50 7.396 15.389 -5.689 1.00 0.00 C ATOM 692 O ALA A 50 7.141 16.363 -4.981 1.00 0.00 O ATOM 693 CB ALA A 50 6.314 15.167 -7.936 1.00 0.00 C ATOM 0 H ALA A 50 8.403 13.754 -7.948 1.00 0.00 H new ATOM 0 HA ALA A 50 7.820 16.558 -7.430 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.507 15.826 -7.617 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.479 15.287 -9.007 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.043 14.133 -7.725 1.00 0.00 H new ATOM 699 N LEU A 51 7.576 14.162 -5.215 1.00 0.00 N ATOM 700 CA LEU A 51 7.483 13.862 -3.806 1.00 0.00 C ATOM 701 C LEU A 51 8.470 14.739 -3.068 1.00 0.00 C ATOM 702 O LEU A 51 8.166 15.276 -2.013 1.00 0.00 O ATOM 703 CB LEU A 51 7.800 12.385 -3.558 1.00 0.00 C ATOM 704 CG LEU A 51 7.273 11.809 -2.243 1.00 0.00 C ATOM 705 CD1 LEU A 51 5.869 11.253 -2.429 1.00 0.00 C ATOM 706 CD2 LEU A 51 8.212 10.732 -1.722 1.00 0.00 C ATOM 0 H LEU A 51 7.790 13.355 -5.801 1.00 0.00 H new ATOM 0 HA LEU A 51 6.472 14.056 -3.449 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.389 11.800 -4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.882 12.255 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 51 7.228 12.611 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.510 10.847 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.203 12.050 -2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.887 10.462 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.823 10.332 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.288 9.929 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.199 11.162 -1.551 1.00 0.00 H new ATOM 718 N ALA A 52 9.662 14.903 -3.641 1.00 0.00 N ATOM 719 CA ALA A 52 10.678 15.740 -3.025 1.00 0.00 C ATOM 720 C ALA A 52 10.069 17.063 -2.602 1.00 0.00 C ATOM 721 O ALA A 52 10.076 17.411 -1.425 1.00 0.00 O ATOM 722 CB ALA A 52 11.838 15.971 -3.982 1.00 0.00 C ATOM 0 H ALA A 52 9.941 14.470 -4.521 1.00 0.00 H new ATOM 0 HA ALA A 52 11.064 15.229 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.587 16.600 -3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 52 12.285 15.014 -4.249 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.474 16.465 -4.883 1.00 0.00 H new ATOM 728 N VAL A 53 9.532 17.797 -3.571 1.00 0.00 N ATOM 729 CA VAL A 53 8.915 19.080 -3.267 1.00 0.00 C ATOM 730 C VAL A 53 7.815 18.910 -2.219 1.00 0.00 C ATOM 731 O VAL A 53 7.941 19.413 -1.101 1.00 0.00 O ATOM 732 CB VAL A 53 8.326 19.745 -4.527 1.00 0.00 C ATOM 733 CG1 VAL A 53 7.825 21.145 -4.208 1.00 0.00 C ATOM 734 CG2 VAL A 53 9.358 19.780 -5.643 1.00 0.00 C ATOM 0 H VAL A 53 9.512 17.531 -4.556 1.00 0.00 H new ATOM 0 HA VAL A 53 9.698 19.728 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 53 7.478 19.151 -4.867 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.413 21.598 -5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 53 7.050 21.089 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.652 21.753 -3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.925 20.253 -6.524 1.00 0.00 H new ATOM 0 HG22 VAL A 53 10.228 20.350 -5.316 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.662 18.763 -5.889 1.00 0.00 H new ATOM 744 N ALA A 54 6.733 18.206 -2.569 1.00 0.00 N ATOM 745 CA ALA A 54 5.623 17.990 -1.631 1.00 0.00 C ATOM 746 C ALA A 54 6.095 17.386 -0.324 1.00 0.00 C ATOM 747 O ALA A 54 5.369 17.393 0.670 1.00 0.00 O ATOM 748 CB ALA A 54 4.556 17.112 -2.268 1.00 0.00 C ATOM 0 H ALA A 54 6.601 17.779 -3.486 1.00 0.00 H new ATOM 0 HA ALA A 54 5.193 18.965 -1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.740 16.961 -1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.173 17.598 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.989 16.148 -2.534 1.00 0.00 H new ATOM 754 N LEU A 55 7.310 16.879 -0.320 1.00 0.00 N ATOM 755 CA LEU A 55 7.867 16.296 0.864 1.00 0.00 C ATOM 756 C LEU A 55 9.191 16.908 1.144 1.00 0.00 C ATOM 757 O LEU A 55 10.117 16.233 1.563 1.00 0.00 O ATOM 758 CB LEU A 55 7.963 14.793 0.719 1.00 0.00 C ATOM 759 CG LEU A 55 6.601 14.138 0.708 1.00 0.00 C ATOM 760 CD1 LEU A 55 5.870 14.455 -0.588 1.00 0.00 C ATOM 761 CD2 LEU A 55 6.715 12.639 0.929 1.00 0.00 C ATOM 0 H LEU A 55 7.927 16.863 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 55 7.213 16.497 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.490 14.551 -0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 55 8.554 14.386 1.539 1.00 0.00 H new ATOM 0 HG LEU A 55 6.016 14.545 1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.891 13.976 -0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.745 15.534 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 55 6.449 14.083 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.721 12.193 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 55 7.320 12.199 0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 55 7.186 12.448 1.893 1.00 0.00 H new ATOM 773 N ASN A 56 9.300 18.181 0.806 1.00 0.00 N ATOM 774 CA ASN A 56 10.530 18.909 0.926 1.00 0.00 C ATOM 775 C ASN A 56 11.404 18.419 2.069 1.00 0.00 C ATOM 776 O ASN A 56 11.366 18.919 3.193 1.00 0.00 O ATOM 777 CB ASN A 56 10.184 20.374 1.119 1.00 0.00 C ATOM 778 CG ASN A 56 11.021 21.295 0.252 1.00 0.00 C ATOM 779 OD1 ASN A 56 12.214 21.068 0.057 1.00 0.00 O ATOM 780 ND2 ASN A 56 10.396 22.344 -0.271 1.00 0.00 N ATOM 0 H ASN A 56 8.525 18.734 0.439 1.00 0.00 H new ATOM 0 HA ASN A 56 11.113 18.754 0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 56 9.129 20.527 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 56 10.325 20.641 2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 56 10.907 23.000 -0.861 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.405 22.493 -0.083 1.00 0.00 H new ATOM 787 N TRP A 57 12.214 17.450 1.700 1.00 0.00 N ATOM 788 CA TRP A 57 13.184 16.812 2.572 1.00 0.00 C ATOM 789 C TRP A 57 14.396 16.477 1.733 1.00 0.00 C ATOM 790 O TRP A 57 14.506 16.931 0.593 1.00 0.00 O ATOM 791 CB TRP A 57 12.670 15.522 3.199 1.00 0.00 C ATOM 792 CG TRP A 57 11.235 15.499 3.588 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.468 16.485 4.145 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.399 14.371 3.442 1.00 0.00 C ATOM 795 NE1 TRP A 57 9.179 16.022 4.317 1.00 0.00 N ATOM 796 CE2 TRP A 57 9.125 14.720 3.902 1.00 0.00 C ATOM 797 CE3 TRP A 57 10.623 13.093 2.949 1.00 0.00 C ATOM 798 CZ2 TRP A 57 8.068 13.823 3.885 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.579 12.202 2.931 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.314 12.570 3.398 1.00 0.00 C ATOM 0 H TRP A 57 12.218 17.070 0.753 1.00 0.00 H new ATOM 0 HA TRP A 57 13.407 17.501 3.387 1.00 0.00 H new ATOM 0 HB2 TRP A 57 12.846 14.707 2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.267 15.312 4.086 1.00 0.00 H new ATOM 0 HD1 TRP A 57 10.817 17.472 4.409 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.398 16.561 4.691 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.599 12.805 2.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.088 14.104 4.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 9.737 11.203 2.551 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.512 11.847 3.373 1.00 0.00 H new ATOM 811 N ASP A 58 15.289 15.658 2.260 1.00 0.00 N ATOM 812 CA ASP A 58 16.455 15.255 1.504 1.00 0.00 C ATOM 813 C ASP A 58 16.018 14.494 0.250 1.00 0.00 C ATOM 814 O ASP A 58 14.871 14.600 -0.187 1.00 0.00 O ATOM 815 CB ASP A 58 17.355 14.374 2.372 1.00 0.00 C ATOM 816 CG ASP A 58 18.828 14.657 2.157 1.00 0.00 C ATOM 817 OD1 ASP A 58 19.323 15.667 2.698 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.487 13.867 1.448 1.00 0.00 O ATOM 0 H ASP A 58 15.228 15.264 3.199 1.00 0.00 H new ATOM 0 HA ASP A 58 17.015 16.140 1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.108 14.531 3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 58 17.154 13.326 2.151 1.00 0.00 H new ATOM 823 N ILE A 59 16.921 13.696 -0.292 1.00 0.00 N ATOM 824 CA ILE A 59 16.622 12.875 -1.460 1.00 0.00 C ATOM 825 C ILE A 59 16.394 11.427 -1.059 1.00 0.00 C ATOM 826 O ILE A 59 15.391 10.805 -1.408 1.00 0.00 O ATOM 827 CB ILE A 59 17.764 12.877 -2.465 1.00 0.00 C ATOM 828 CG1 ILE A 59 18.564 14.181 -2.401 1.00 0.00 C ATOM 829 CG2 ILE A 59 17.236 12.633 -3.871 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.780 15.394 -2.851 1.00 0.00 C ATOM 0 H ILE A 59 17.874 13.596 0.058 1.00 0.00 H new ATOM 0 HA ILE A 59 15.727 13.307 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 59 18.442 12.064 -2.204 1.00 0.00 H new ATOM 0 HG12 ILE A 59 18.906 14.338 -1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 59 19.454 14.083 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 59 18.066 12.638 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 59 16.733 11.667 -3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 59 16.530 13.420 -4.136 1.00 0.00 H new ATOM 0 HD11 ILE A 59 18.409 16.281 -2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 59 17.461 15.258 -3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 59 16.904 15.518 -2.214 1.00 0.00 H new ATOM 842 N LYS A 60 17.369 10.911 -0.314 1.00 0.00 N ATOM 843 CA LYS A 60 17.340 9.541 0.168 1.00 0.00 C ATOM 844 C LYS A 60 16.256 9.381 1.217 1.00 0.00 C ATOM 845 O LYS A 60 15.798 8.273 1.493 1.00 0.00 O ATOM 846 CB LYS A 60 18.699 9.152 0.754 1.00 0.00 C ATOM 847 CG LYS A 60 19.757 8.869 -0.302 1.00 0.00 C ATOM 848 CD LYS A 60 20.811 9.963 -0.344 1.00 0.00 C ATOM 849 CE LYS A 60 21.630 9.898 -1.624 1.00 0.00 C ATOM 850 NZ LYS A 60 20.792 10.129 -2.832 1.00 0.00 N ATOM 0 H LYS A 60 18.198 11.433 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 60 17.121 8.881 -0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 60 19.050 9.955 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.576 8.268 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 60 20.234 7.911 -0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 60 19.282 8.782 -1.279 1.00 0.00 H new ATOM 0 HD2 LYS A 60 20.329 10.938 -0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 60 21.472 9.867 0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 60 22.424 10.644 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 60 22.112 8.923 -1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 20.717 9.246 -3.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 19.843 10.439 -2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 21.230 10.864 -3.423 1.00 0.00 H new ATOM 864 N LYS A 61 15.835 10.504 1.785 1.00 0.00 N ATOM 865 CA LYS A 61 14.793 10.503 2.785 1.00 0.00 C ATOM 866 C LYS A 61 13.423 10.369 2.133 1.00 0.00 C ATOM 867 O LYS A 61 12.574 9.607 2.604 1.00 0.00 O ATOM 868 CB LYS A 61 14.853 11.785 3.619 1.00 0.00 C ATOM 869 CG LYS A 61 14.608 11.558 5.101 1.00 0.00 C ATOM 870 CD LYS A 61 13.152 11.222 5.381 1.00 0.00 C ATOM 871 CE LYS A 61 12.951 9.727 5.566 1.00 0.00 C ATOM 872 NZ LYS A 61 13.672 9.212 6.762 1.00 0.00 N ATOM 0 H LYS A 61 16.206 11.428 1.564 1.00 0.00 H new ATOM 0 HA LYS A 61 14.951 9.647 3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.831 12.249 3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.113 12.490 3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.244 10.747 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.890 12.451 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.822 11.748 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.531 11.574 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 61 11.887 9.514 5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.301 9.201 4.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.167 8.387 7.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 14.637 8.933 6.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 13.717 9.956 7.487 1.00 0.00 H new ATOM 886 N THR A 62 13.188 11.131 1.059 1.00 0.00 N ATOM 887 CA THR A 62 11.890 11.097 0.395 1.00 0.00 C ATOM 888 C THR A 62 11.701 9.785 -0.343 1.00 0.00 C ATOM 889 O THR A 62 10.587 9.272 -0.450 1.00 0.00 O ATOM 890 CB THR A 62 11.768 12.264 -0.584 1.00 0.00 C ATOM 891 OG1 THR A 62 12.722 12.151 -1.624 1.00 0.00 O ATOM 892 CG2 THR A 62 11.960 13.617 0.069 1.00 0.00 C ATOM 0 H THR A 62 13.868 11.766 0.641 1.00 0.00 H new ATOM 0 HA THR A 62 11.114 11.185 1.155 1.00 0.00 H new ATOM 0 HB THR A 62 10.752 12.206 -0.973 1.00 0.00 H new ATOM 0 HG1 THR A 62 13.495 11.641 -1.305 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.861 14.401 -0.682 1.00 0.00 H new ATOM 0 HG22 THR A 62 11.205 13.758 0.843 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.952 13.667 0.517 1.00 0.00 H new ATOM 900 N GLU A 63 12.789 9.234 -0.862 1.00 0.00 N ATOM 901 CA GLU A 63 12.705 7.982 -1.582 1.00 0.00 C ATOM 902 C GLU A 63 12.441 6.830 -0.619 1.00 0.00 C ATOM 903 O GLU A 63 11.757 5.866 -0.958 1.00 0.00 O ATOM 904 CB GLU A 63 13.989 7.728 -2.377 1.00 0.00 C ATOM 905 CG GLU A 63 15.190 7.391 -1.508 1.00 0.00 C ATOM 906 CD GLU A 63 16.456 7.193 -2.317 1.00 0.00 C ATOM 907 OE1 GLU A 63 16.974 8.191 -2.862 1.00 0.00 O ATOM 908 OE2 GLU A 63 16.930 6.040 -2.406 1.00 0.00 O ATOM 0 H GLU A 63 13.726 9.631 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 63 11.873 8.046 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.817 6.910 -3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.219 8.612 -2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 63 15.347 8.191 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.980 6.485 -0.940 1.00 0.00 H new ATOM 915 N THR A 64 12.993 6.945 0.585 1.00 0.00 N ATOM 916 CA THR A 64 12.821 5.919 1.604 1.00 0.00 C ATOM 917 C THR A 64 11.368 5.845 2.054 1.00 0.00 C ATOM 918 O THR A 64 10.847 4.760 2.308 1.00 0.00 O ATOM 919 CB THR A 64 13.734 6.195 2.802 1.00 0.00 C ATOM 920 OG1 THR A 64 15.096 6.106 2.424 1.00 0.00 O ATOM 921 CG2 THR A 64 13.520 5.241 3.959 1.00 0.00 C ATOM 0 H THR A 64 13.563 7.739 0.877 1.00 0.00 H new ATOM 0 HA THR A 64 13.097 4.958 1.170 1.00 0.00 H new ATOM 0 HB THR A 64 13.476 7.201 3.131 1.00 0.00 H new ATOM 0 HG1 THR A 64 15.509 6.993 2.479 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.200 5.496 4.772 1.00 0.00 H new ATOM 0 HG22 THR A 64 12.491 5.319 4.309 1.00 0.00 H new ATOM 0 HG23 THR A 64 13.715 4.220 3.630 1.00 0.00 H new ATOM 929 N VAL A 65 10.706 6.997 2.130 1.00 0.00 N ATOM 930 CA VAL A 65 9.311 7.023 2.528 1.00 0.00 C ATOM 931 C VAL A 65 8.476 6.355 1.448 1.00 0.00 C ATOM 932 O VAL A 65 7.525 5.627 1.733 1.00 0.00 O ATOM 933 CB VAL A 65 8.808 8.462 2.787 1.00 0.00 C ATOM 934 CG1 VAL A 65 8.818 9.297 1.517 1.00 0.00 C ATOM 935 CG2 VAL A 65 7.421 8.442 3.395 1.00 0.00 C ATOM 0 H VAL A 65 11.111 7.910 1.923 1.00 0.00 H new ATOM 0 HA VAL A 65 9.211 6.479 3.467 1.00 0.00 H new ATOM 0 HB VAL A 65 9.495 8.926 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 65 8.458 10.302 1.739 1.00 0.00 H new ATOM 0 HG12 VAL A 65 9.834 9.354 1.127 1.00 0.00 H new ATOM 0 HG13 VAL A 65 8.169 8.835 0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 65 7.085 9.464 3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 65 6.732 7.945 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 65 7.446 7.902 4.341 1.00 0.00 H new ATOM 945 N GLN A 66 8.861 6.602 0.201 1.00 0.00 N ATOM 946 CA GLN A 66 8.176 6.022 -0.939 1.00 0.00 C ATOM 947 C GLN A 66 8.368 4.505 -0.960 1.00 0.00 C ATOM 948 O GLN A 66 7.400 3.741 -1.029 1.00 0.00 O ATOM 949 CB GLN A 66 8.702 6.645 -2.237 1.00 0.00 C ATOM 950 CG GLN A 66 8.237 5.942 -3.503 1.00 0.00 C ATOM 951 CD GLN A 66 7.052 6.631 -4.150 1.00 0.00 C ATOM 952 OE1 GLN A 66 6.034 6.001 -4.439 1.00 0.00 O ATOM 953 NE2 GLN A 66 7.178 7.933 -4.381 1.00 0.00 N ATOM 0 H GLN A 66 9.648 7.203 -0.043 1.00 0.00 H new ATOM 0 HA GLN A 66 7.110 6.233 -0.854 1.00 0.00 H new ATOM 0 HB2 GLN A 66 8.388 7.688 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.792 6.641 -2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 66 9.061 5.900 -4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.969 4.913 -3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 66 8.040 8.415 -4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.413 8.450 -4.814 1.00 0.00 H new ATOM 962 N GLU A 67 9.626 4.077 -0.889 1.00 0.00 N ATOM 963 CA GLU A 67 9.951 2.655 -0.891 1.00 0.00 C ATOM 964 C GLU A 67 9.144 1.928 0.177 1.00 0.00 C ATOM 965 O GLU A 67 8.799 0.756 0.023 1.00 0.00 O ATOM 966 CB GLU A 67 11.449 2.451 -0.652 1.00 0.00 C ATOM 967 CG GLU A 67 12.143 1.685 -1.766 1.00 0.00 C ATOM 968 CD GLU A 67 12.996 2.580 -2.646 1.00 0.00 C ATOM 969 OE1 GLU A 67 12.434 3.497 -3.281 1.00 0.00 O ATOM 970 OE2 GLU A 67 14.225 2.363 -2.699 1.00 0.00 O ATOM 0 H GLU A 67 10.436 4.695 -0.829 1.00 0.00 H new ATOM 0 HA GLU A 67 9.694 2.241 -1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.926 3.424 -0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.589 1.916 0.288 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.769 0.906 -1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.394 1.186 -2.380 1.00 0.00 H new ATOM 977 N ALA A 68 8.838 2.640 1.257 1.00 0.00 N ATOM 978 CA ALA A 68 8.061 2.074 2.347 1.00 0.00 C ATOM 979 C ALA A 68 6.613 1.866 1.922 1.00 0.00 C ATOM 980 O ALA A 68 6.001 0.849 2.247 1.00 0.00 O ATOM 981 CB ALA A 68 8.135 2.973 3.573 1.00 0.00 C ATOM 0 H ALA A 68 9.118 3.611 1.398 1.00 0.00 H new ATOM 0 HA ALA A 68 8.484 1.103 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 68 7.548 2.536 4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 68 9.173 3.071 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 68 7.737 3.957 3.327 1.00 0.00 H new ATOM 987 N CYS A 69 6.064 2.840 1.198 1.00 0.00 N ATOM 988 CA CYS A 69 4.679 2.761 0.734 1.00 0.00 C ATOM 989 C CYS A 69 4.443 1.489 -0.066 1.00 0.00 C ATOM 990 O CYS A 69 3.397 0.847 0.056 1.00 0.00 O ATOM 991 CB CYS A 69 4.333 3.970 -0.144 1.00 0.00 C ATOM 992 SG CYS A 69 4.889 5.564 0.502 1.00 0.00 S ATOM 0 H CYS A 69 6.554 3.690 0.921 1.00 0.00 H new ATOM 0 HA CYS A 69 4.039 2.754 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.772 3.821 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.252 4.006 -0.278 1.00 0.00 H new ATOM 0 HG CYS A 69 5.564 5.377 1.597 1.00 0.00 H new ATOM 998 N GLU A 70 5.424 1.126 -0.882 1.00 0.00 N ATOM 999 CA GLU A 70 5.326 -0.073 -1.708 1.00 0.00 C ATOM 1000 C GLU A 70 5.484 -1.342 -0.874 1.00 0.00 C ATOM 1001 O GLU A 70 4.638 -2.236 -0.917 1.00 0.00 O ATOM 1002 CB GLU A 70 6.386 -0.039 -2.810 1.00 0.00 C ATOM 1003 CG GLU A 70 5.819 -0.244 -4.206 1.00 0.00 C ATOM 1004 CD GLU A 70 6.027 -1.657 -4.717 1.00 0.00 C ATOM 1005 OE1 GLU A 70 7.022 -2.293 -4.313 1.00 0.00 O ATOM 1006 OE2 GLU A 70 5.195 -2.125 -5.522 1.00 0.00 O ATOM 0 H GLU A 70 6.296 1.643 -0.990 1.00 0.00 H new ATOM 0 HA GLU A 70 4.333 -0.088 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 70 6.904 0.919 -2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.129 -0.811 -2.612 1.00 0.00 H new ATOM 0 HG2 GLU A 70 4.753 -0.017 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 70 6.289 0.460 -4.892 1.00 0.00 H new ATOM 1013 N ARG A 71 6.582 -1.417 -0.127 1.00 0.00 N ATOM 1014 CA ARG A 71 6.868 -2.580 0.707 1.00 0.00 C ATOM 1015 C ARG A 71 5.694 -2.920 1.619 1.00 0.00 C ATOM 1016 O ARG A 71 5.397 -4.095 1.852 1.00 0.00 O ATOM 1017 CB ARG A 71 8.122 -2.331 1.546 1.00 0.00 C ATOM 1018 CG ARG A 71 8.840 -3.608 1.959 1.00 0.00 C ATOM 1019 CD ARG A 71 9.886 -3.341 3.028 1.00 0.00 C ATOM 1020 NE ARG A 71 11.245 -3.454 2.505 1.00 0.00 N ATOM 1021 CZ ARG A 71 12.331 -3.082 3.176 1.00 0.00 C ATOM 1022 NH1 ARG A 71 12.224 -2.571 4.398 1.00 0.00 N ATOM 1023 NH2 ARG A 71 13.531 -3.221 2.627 1.00 0.00 N ATOM 0 H ARG A 71 7.290 -0.684 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 71 7.036 -3.429 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 71 8.810 -1.704 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.846 -1.773 2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.114 -4.330 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.316 -4.057 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.738 -2.342 3.439 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.754 -4.046 3.849 1.00 0.00 H new ATOM 0 HE ARG A 71 11.368 -3.841 1.569 1.00 0.00 H new ATOM 0 HH11 ARG A 71 11.305 -2.462 4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 71 13.061 -2.288 4.907 1.00 0.00 H new ATOM 0 HH21 ARG A 71 13.621 -3.613 1.690 1.00 0.00 H new ATOM 0 HH22 ARG A 71 14.364 -2.935 3.142 1.00 0.00 H new ATOM 1037 N GLU A 72 5.016 -1.896 2.125 1.00 0.00 N ATOM 1038 CA GLU A 72 3.875 -2.116 2.999 1.00 0.00 C ATOM 1039 C GLU A 72 2.671 -2.596 2.197 1.00 0.00 C ATOM 1040 O GLU A 72 1.882 -3.413 2.670 1.00 0.00 O ATOM 1041 CB GLU A 72 3.516 -0.842 3.765 1.00 0.00 C ATOM 1042 CG GLU A 72 3.698 -0.961 5.274 1.00 0.00 C ATOM 1043 CD GLU A 72 3.199 -2.280 5.834 1.00 0.00 C ATOM 1044 OE1 GLU A 72 2.413 -2.958 5.141 1.00 0.00 O ATOM 1045 OE2 GLU A 72 3.595 -2.635 6.963 1.00 0.00 O ATOM 0 H GLU A 72 5.235 -0.916 1.946 1.00 0.00 H new ATOM 0 HA GLU A 72 4.151 -2.886 3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 72 4.133 -0.022 3.397 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.479 -0.581 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.755 -0.847 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 72 3.169 -0.143 5.763 1.00 0.00 H new ATOM 1052 N LEU A 73 2.529 -2.065 0.988 1.00 0.00 N ATOM 1053 CA LEU A 73 1.412 -2.419 0.122 1.00 0.00 C ATOM 1054 C LEU A 73 1.360 -3.914 -0.179 1.00 0.00 C ATOM 1055 O LEU A 73 0.289 -4.518 -0.119 1.00 0.00 O ATOM 1056 CB LEU A 73 1.481 -1.628 -1.186 1.00 0.00 C ATOM 1057 CG LEU A 73 0.419 -1.997 -2.227 1.00 0.00 C ATOM 1058 CD1 LEU A 73 -0.972 -1.980 -1.605 1.00 0.00 C ATOM 1059 CD2 LEU A 73 0.486 -1.051 -3.417 1.00 0.00 C ATOM 0 H LEU A 73 3.175 -1.386 0.585 1.00 0.00 H new ATOM 0 HA LEU A 73 0.499 -2.161 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.388 -0.567 -0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.467 -1.773 -1.628 1.00 0.00 H new ATOM 0 HG LEU A 73 0.622 -3.008 -2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.712 -2.245 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.014 -2.700 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.187 -0.983 -1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.276 -1.329 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.310 -0.029 -3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.471 -1.116 -3.879 1.00 0.00 H new ATOM 1071 N ALA A 74 2.498 -4.518 -0.519 1.00 0.00 N ATOM 1072 CA ALA A 74 2.529 -5.940 -0.838 1.00 0.00 C ATOM 1073 C ALA A 74 2.441 -6.799 0.418 1.00 0.00 C ATOM 1074 O ALA A 74 1.832 -7.868 0.405 1.00 0.00 O ATOM 1075 CB ALA A 74 3.792 -6.277 -1.616 1.00 0.00 C ATOM 0 H ALA A 74 3.401 -4.048 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 74 1.658 -6.161 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.803 -7.342 -1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.812 -5.703 -2.543 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.667 -6.027 -1.015 1.00 0.00 H new ATOM 1081 N LEU A 75 3.047 -6.327 1.502 1.00 0.00 N ATOM 1082 CA LEU A 75 3.021 -7.065 2.760 1.00 0.00 C ATOM 1083 C LEU A 75 1.584 -7.273 3.231 1.00 0.00 C ATOM 1084 O LEU A 75 1.171 -8.394 3.530 1.00 0.00 O ATOM 1085 CB LEU A 75 3.828 -6.322 3.828 1.00 0.00 C ATOM 1086 CG LEU A 75 4.914 -7.154 4.512 1.00 0.00 C ATOM 1087 CD1 LEU A 75 4.322 -8.427 5.098 1.00 0.00 C ATOM 1088 CD2 LEU A 75 6.028 -7.486 3.530 1.00 0.00 C ATOM 0 H LEU A 75 3.558 -5.445 1.536 1.00 0.00 H new ATOM 0 HA LEU A 75 3.474 -8.043 2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.294 -5.450 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.141 -5.952 4.589 1.00 0.00 H new ATOM 0 HG LEU A 75 5.337 -6.566 5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.110 -9.006 5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.559 -8.169 5.833 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.872 -9.020 4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 75 6.792 -8.078 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 75 5.619 -8.055 2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 75 6.472 -6.563 3.157 1.00 0.00 H new