USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 140:sc= -0.425 USER MOD Set 1.2: A 63 GLN : amide:sc= -1.02 K(o=-1.4,f=2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 20 CYS SG : rot -139:sc= 0.619 USER MOD Single : A 22 THR OG1 : rot 154:sc= 2.34 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 14:sc= 0.0517 USER MOD Single : A 26 HIS : no HD1:sc= -2.85! C(o=-2.8!,f=-3.9!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00312 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -1.85 K(o=-1.8,f=-7.5!) USER MOD Single : A 59 HIS : no HD1:sc= -0.0118 X(o=-0.012,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.658 -8.731 -1.105 1.00 0.00 N ATOM 184 CA TRP A 14 3.015 -8.205 0.201 1.00 0.00 C ATOM 185 C TRP A 14 1.964 -8.683 1.206 1.00 0.00 C ATOM 186 O TRP A 14 0.840 -9.007 0.827 1.00 0.00 O ATOM 187 CB TRP A 14 3.153 -6.682 0.160 1.00 0.00 C ATOM 188 CG TRP A 14 4.347 -6.187 -0.658 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.623 -6.591 -0.583 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.325 -5.174 -1.685 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.421 -5.914 -1.482 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.607 -5.025 -2.174 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.257 -4.408 -2.184 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.941 -4.117 -3.186 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.607 -3.505 -3.196 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.893 -3.343 -3.699 1.00 0.00 C ATOM 0 HA TRP A 14 3.991 -8.577 0.513 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.240 -6.256 -0.255 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.244 -6.308 1.180 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.981 -7.351 0.096 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.424 -6.042 -1.614 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.247 -4.508 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.953 -4.019 -3.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.823 -2.892 -3.615 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.083 -2.624 -4.482 1.00 0.00 H new ATOM 207 N ALA A 15 2.369 -8.713 2.467 1.00 0.00 N ATOM 208 CA ALA A 15 1.477 -9.146 3.529 1.00 0.00 C ATOM 209 C ALA A 15 1.034 -7.930 4.346 1.00 0.00 C ATOM 210 O ALA A 15 1.576 -6.838 4.182 1.00 0.00 O ATOM 211 CB ALA A 15 2.179 -10.201 4.388 1.00 0.00 C ATOM 0 H ALA A 15 3.303 -8.445 2.777 1.00 0.00 H new ATOM 0 HA ALA A 15 0.581 -9.607 3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.510 -10.526 5.185 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.446 -11.056 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.082 -9.773 4.824 1.00 0.00 H new ATOM 217 N PRO A 16 0.028 -8.167 5.230 1.00 0.00 N ATOM 218 CA PRO A 16 -0.493 -7.104 6.072 1.00 0.00 C ATOM 219 C PRO A 16 0.478 -6.780 7.210 1.00 0.00 C ATOM 220 O PRO A 16 0.716 -7.612 8.083 1.00 0.00 O ATOM 221 CB PRO A 16 -1.836 -7.615 6.565 1.00 0.00 C ATOM 222 CG PRO A 16 -1.809 -9.121 6.362 1.00 0.00 C ATOM 223 CD PRO A 16 -0.637 -9.447 5.451 1.00 0.00 C ATOM 0 HA PRO A 16 -0.613 -6.163 5.535 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.987 -7.365 7.615 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.655 -7.160 6.008 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.703 -9.633 7.318 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.744 -9.463 5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.036 -10.168 5.915 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.975 -9.885 4.512 1.00 0.00 H new ATOM 231 N GLY A 17 1.011 -5.568 7.162 1.00 0.00 N ATOM 232 CA GLY A 17 1.951 -5.124 8.178 1.00 0.00 C ATOM 233 C GLY A 17 3.270 -4.676 7.547 1.00 0.00 C ATOM 234 O GLY A 17 4.136 -4.130 8.229 1.00 0.00 O ATOM 0 H GLY A 17 0.810 -4.880 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.517 -4.300 8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.138 -5.933 8.884 1.00 0.00 H new ATOM 238 N THR A 18 3.383 -4.924 6.250 1.00 0.00 N ATOM 239 CA THR A 18 4.583 -4.554 5.519 1.00 0.00 C ATOM 240 C THR A 18 4.523 -3.081 5.107 1.00 0.00 C ATOM 241 O THR A 18 3.471 -2.589 4.701 1.00 0.00 O ATOM 242 CB THR A 18 4.729 -5.511 4.334 1.00 0.00 C ATOM 243 OG1 THR A 18 5.228 -6.711 4.917 1.00 0.00 O ATOM 244 CG2 THR A 18 5.832 -5.080 3.365 1.00 0.00 C ATOM 0 H THR A 18 2.663 -5.377 5.687 1.00 0.00 H new ATOM 0 HA THR A 18 5.472 -4.649 6.143 1.00 0.00 H new ATOM 0 HB THR A 18 3.781 -5.574 3.799 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.351 -7.388 4.219 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.893 -5.793 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.603 -4.090 2.970 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.786 -5.049 3.891 1.00 0.00 H new ATOM 252 N GLN A 19 5.665 -2.420 5.226 1.00 0.00 N ATOM 253 CA GLN A 19 5.755 -1.014 4.871 1.00 0.00 C ATOM 254 C GLN A 19 6.083 -0.862 3.384 1.00 0.00 C ATOM 255 O GLN A 19 7.113 -1.349 2.919 1.00 0.00 O ATOM 256 CB GLN A 19 6.792 -0.295 5.737 1.00 0.00 C ATOM 257 CG GLN A 19 6.300 -0.158 7.179 1.00 0.00 C ATOM 258 CD GLN A 19 7.313 0.607 8.034 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.416 0.911 7.610 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.879 0.899 9.256 1.00 0.00 N ATOM 0 H GLN A 19 6.535 -2.832 5.563 1.00 0.00 H new ATOM 0 HA GLN A 19 4.787 -0.549 5.059 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.731 -0.848 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.996 0.692 5.323 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.342 0.361 7.192 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.132 -1.147 7.605 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.944 0.614 9.547 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.481 1.408 9.903 1.00 0.00 H new ATOM 269 N CYS A 20 5.189 -0.184 2.680 1.00 0.00 N ATOM 270 CA CYS A 20 5.370 0.038 1.255 1.00 0.00 C ATOM 271 C CYS A 20 5.577 1.536 1.025 1.00 0.00 C ATOM 272 O CYS A 20 5.098 2.359 1.804 1.00 0.00 O ATOM 273 CB CYS A 20 4.194 -0.507 0.443 1.00 0.00 C ATOM 274 SG CYS A 20 4.090 -2.324 0.634 1.00 0.00 S ATOM 0 H CYS A 20 4.337 0.219 3.070 1.00 0.00 H new ATOM 0 HA CYS A 20 6.248 -0.507 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.265 -0.044 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.318 -0.250 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 20 3.818 -2.866 -0.516 1.00 0.00 H new ATOM 280 N ILE A 21 6.291 1.845 -0.047 1.00 0.00 N ATOM 281 CA ILE A 21 6.567 3.230 -0.389 1.00 0.00 C ATOM 282 C ILE A 21 5.895 3.565 -1.722 1.00 0.00 C ATOM 283 O ILE A 21 5.695 2.686 -2.559 1.00 0.00 O ATOM 284 CB ILE A 21 8.074 3.495 -0.376 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.746 2.782 0.799 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.367 4.997 -0.380 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.045 3.117 2.117 1.00 0.00 C ATOM 0 H ILE A 21 6.687 1.160 -0.691 1.00 0.00 H new ATOM 0 HA ILE A 21 6.143 3.899 0.359 1.00 0.00 H new ATOM 0 HB ILE A 21 8.501 3.082 -1.290 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.725 1.705 0.635 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.794 3.075 0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.445 5.157 -0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.941 5.448 -1.276 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.924 5.456 0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.542 2.597 2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.089 4.192 2.290 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.003 2.800 2.066 1.00 0.00 H new ATOM 299 N THR A 22 5.566 4.839 -1.878 1.00 0.00 N ATOM 300 CA THR A 22 4.921 5.301 -3.096 1.00 0.00 C ATOM 301 C THR A 22 5.968 5.640 -4.159 1.00 0.00 C ATOM 302 O THR A 22 6.932 6.352 -3.881 1.00 0.00 O ATOM 303 CB THR A 22 4.019 6.482 -2.733 1.00 0.00 C ATOM 304 OG1 THR A 22 4.865 7.348 -1.982 1.00 0.00 O ATOM 305 CG2 THR A 22 2.914 6.095 -1.748 1.00 0.00 C ATOM 0 H THR A 22 5.734 5.565 -1.182 1.00 0.00 H new ATOM 0 HA THR A 22 4.299 4.521 -3.535 1.00 0.00 H new ATOM 0 HB THR A 22 3.571 6.887 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.542 8.270 -2.061 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.303 6.970 -1.524 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.289 5.319 -2.189 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.362 5.720 -0.828 1.00 0.00 H new ATOM 313 N LYS A 23 5.743 5.115 -5.354 1.00 0.00 N ATOM 314 CA LYS A 23 6.654 5.352 -6.460 1.00 0.00 C ATOM 315 C LYS A 23 6.485 6.790 -6.955 1.00 0.00 C ATOM 316 O LYS A 23 7.434 7.396 -7.450 1.00 0.00 O ATOM 317 CB LYS A 23 6.458 4.299 -7.552 1.00 0.00 C ATOM 318 CG LYS A 23 6.999 2.939 -7.105 1.00 0.00 C ATOM 319 CD LYS A 23 6.134 1.800 -7.648 1.00 0.00 C ATOM 320 CE LYS A 23 6.972 0.819 -8.471 1.00 0.00 C ATOM 321 NZ LYS A 23 6.613 0.905 -9.904 1.00 0.00 N ATOM 0 H LYS A 23 4.942 4.526 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 23 7.688 5.247 -6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.398 4.212 -7.792 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.966 4.615 -8.463 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.025 2.819 -7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.025 2.894 -6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.659 1.273 -6.820 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.335 2.209 -8.266 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.032 1.039 -8.342 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.812 -0.197 -8.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.191 0.233 -10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.607 0.672 -10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.789 1.870 -10.249 1.00 0.00 H new ATOM 335 N CYS A 24 5.269 7.295 -6.802 1.00 0.00 N ATOM 336 CA CYS A 24 4.963 8.650 -7.228 1.00 0.00 C ATOM 337 C CYS A 24 4.157 9.331 -6.120 1.00 0.00 C ATOM 338 O CYS A 24 3.855 8.715 -5.099 1.00 0.00 O ATOM 339 CB CYS A 24 4.223 8.670 -8.566 1.00 0.00 C ATOM 340 SG CYS A 24 5.404 8.405 -9.939 1.00 0.00 S ATOM 0 H CYS A 24 4.485 6.790 -6.389 1.00 0.00 H new ATOM 0 HA CYS A 24 5.890 9.200 -7.393 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.457 7.894 -8.579 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.712 9.624 -8.694 1.00 0.00 H new ATOM 0 HG CYS A 24 6.534 7.973 -9.462 1.00 0.00 H new ATOM 346 N GLU A 25 3.832 10.593 -6.358 1.00 0.00 N ATOM 347 CA GLU A 25 3.067 11.364 -5.393 1.00 0.00 C ATOM 348 C GLU A 25 1.618 11.515 -5.863 1.00 0.00 C ATOM 349 O GLU A 25 1.369 11.856 -7.018 1.00 0.00 O ATOM 350 CB GLU A 25 3.709 12.731 -5.150 1.00 0.00 C ATOM 351 CG GLU A 25 3.436 13.681 -6.318 1.00 0.00 C ATOM 352 CD GLU A 25 4.458 14.819 -6.350 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.644 14.510 -6.593 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.029 15.973 -6.131 1.00 0.00 O ATOM 0 H GLU A 25 4.085 11.101 -7.206 1.00 0.00 H new ATOM 0 HA GLU A 25 3.067 10.825 -4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.318 13.161 -4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.784 12.613 -5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.472 13.128 -7.257 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.431 14.093 -6.229 1.00 0.00 H new ATOM 361 N HIS A 26 0.701 11.253 -4.943 1.00 0.00 N ATOM 362 CA HIS A 26 -0.716 11.356 -5.249 1.00 0.00 C ATOM 363 C HIS A 26 -1.332 12.502 -4.445 1.00 0.00 C ATOM 364 O HIS A 26 -1.526 12.383 -3.236 1.00 0.00 O ATOM 365 CB HIS A 26 -1.420 10.019 -5.012 1.00 0.00 C ATOM 366 CG HIS A 26 -2.517 9.717 -6.006 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.411 10.019 -7.352 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.740 9.138 -5.836 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.527 9.636 -7.956 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.349 9.090 -7.014 1.00 0.00 N ATOM 0 H HIS A 26 0.911 10.970 -3.986 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.849 11.588 -6.306 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.680 9.219 -5.049 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.843 10.016 -4.007 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.144 8.779 -4.901 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.747 9.738 -9.008 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.279 8.708 -7.187 1.00 0.00 H new ATOM 378 N THR A 27 -1.625 13.586 -5.149 1.00 0.00 N ATOM 379 CA THR A 27 -2.216 14.752 -4.516 1.00 0.00 C ATOM 380 C THR A 27 -3.742 14.690 -4.602 1.00 0.00 C ATOM 381 O THR A 27 -4.435 15.009 -3.637 1.00 0.00 O ATOM 382 CB THR A 27 -1.621 15.999 -5.174 1.00 0.00 C ATOM 383 OG1 THR A 27 -1.916 15.836 -6.558 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.092 16.017 -5.119 1.00 0.00 C ATOM 0 H THR A 27 -1.464 13.681 -6.152 1.00 0.00 H new ATOM 0 HA THR A 27 -1.983 14.785 -3.452 1.00 0.00 H new ATOM 0 HB THR A 27 -2.013 16.890 -4.683 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.567 16.602 -7.059 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.279 16.922 -5.599 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.235 15.998 -4.079 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.301 15.143 -5.639 1.00 0.00 H new ATOM 392 N ARG A 28 -4.221 14.276 -5.766 1.00 0.00 N ATOM 393 CA ARG A 28 -5.652 14.168 -5.990 1.00 0.00 C ATOM 394 C ARG A 28 -6.035 12.716 -6.284 1.00 0.00 C ATOM 395 O ARG A 28 -6.023 12.288 -7.437 1.00 0.00 O ATOM 396 CB ARG A 28 -6.095 15.051 -7.159 1.00 0.00 C ATOM 397 CG ARG A 28 -6.342 16.488 -6.697 1.00 0.00 C ATOM 398 CD ARG A 28 -6.322 17.456 -7.882 1.00 0.00 C ATOM 399 NE ARG A 28 -6.667 18.821 -7.426 1.00 0.00 N ATOM 400 CZ ARG A 28 -7.915 19.233 -7.164 1.00 0.00 C ATOM 401 NH1 ARG A 28 -8.944 18.387 -7.311 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.134 20.490 -6.756 1.00 0.00 N ATOM 0 H ARG A 28 -3.643 14.011 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.156 14.504 -5.084 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.331 15.041 -7.937 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.005 14.646 -7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.304 16.550 -6.188 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.580 16.777 -5.974 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.335 17.457 -8.345 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.031 17.128 -8.642 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.907 19.490 -7.303 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.777 17.430 -7.622 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.894 18.700 -7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.351 21.134 -6.645 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.084 20.803 -6.557 1.00 0.00 H new ATOM 416 N PRO A 29 -6.375 11.979 -5.192 1.00 0.00 N ATOM 417 CA PRO A 29 -6.760 10.584 -5.321 1.00 0.00 C ATOM 418 C PRO A 29 -8.175 10.457 -5.890 1.00 0.00 C ATOM 419 O PRO A 29 -8.890 11.450 -6.013 1.00 0.00 O ATOM 420 CB PRO A 29 -6.630 10.009 -3.920 1.00 0.00 C ATOM 421 CG PRO A 29 -6.626 11.202 -2.978 1.00 0.00 C ATOM 422 CD PRO A 29 -6.401 12.453 -3.811 1.00 0.00 C ATOM 0 HA PRO A 29 -6.130 10.036 -6.022 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.458 9.337 -3.695 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.713 9.429 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.572 11.267 -2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.840 11.095 -2.230 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.198 13.180 -3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.466 12.944 -3.543 1.00 0.00 H new ATOM 430 N LYS A 30 -8.536 9.226 -6.223 1.00 0.00 N ATOM 431 CA LYS A 30 -9.852 8.956 -6.776 1.00 0.00 C ATOM 432 C LYS A 30 -10.915 9.629 -5.905 1.00 0.00 C ATOM 433 O LYS A 30 -10.599 10.188 -4.856 1.00 0.00 O ATOM 434 CB LYS A 30 -10.062 7.450 -6.949 1.00 0.00 C ATOM 435 CG LYS A 30 -10.125 7.072 -8.430 1.00 0.00 C ATOM 436 CD LYS A 30 -10.130 5.552 -8.608 1.00 0.00 C ATOM 437 CE LYS A 30 -11.299 5.107 -9.489 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.190 3.666 -9.806 1.00 0.00 N ATOM 0 H LYS A 30 -7.940 8.405 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.940 9.384 -7.775 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.249 6.908 -6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.985 7.149 -6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.022 7.497 -8.880 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.271 7.500 -8.955 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.190 5.232 -9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.200 5.068 -7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.242 5.303 -8.978 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.309 5.688 -10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.991 3.381 -10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.299 3.488 -10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.203 3.115 -8.924 1.00 0.00 H new ATOM 452 N PRO A 31 -12.185 9.551 -6.385 1.00 0.00 N ATOM 453 CA PRO A 31 -13.296 10.145 -5.662 1.00 0.00 C ATOM 454 C PRO A 31 -13.668 9.303 -4.440 1.00 0.00 C ATOM 455 O PRO A 31 -14.561 8.460 -4.511 1.00 0.00 O ATOM 456 CB PRO A 31 -14.420 10.244 -6.680 1.00 0.00 C ATOM 457 CG PRO A 31 -14.055 9.282 -7.799 1.00 0.00 C ATOM 458 CD PRO A 31 -12.595 8.896 -7.624 1.00 0.00 C ATOM 0 HA PRO A 31 -13.056 11.128 -5.256 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.377 9.977 -6.232 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.517 11.262 -7.057 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.691 8.397 -7.764 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.212 9.750 -8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.476 7.814 -7.558 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.993 9.232 -8.468 1.00 0.00 H new ATOM 466 N GLY A 32 -12.966 9.561 -3.346 1.00 0.00 N ATOM 467 CA GLY A 32 -13.211 8.837 -2.111 1.00 0.00 C ATOM 468 C GLY A 32 -12.002 7.983 -1.726 1.00 0.00 C ATOM 469 O GLY A 32 -12.130 7.029 -0.960 1.00 0.00 O ATOM 0 H GLY A 32 -12.227 10.262 -3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.432 9.542 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.088 8.200 -2.227 1.00 0.00 H new ATOM 473 N GLU A 33 -10.856 8.355 -2.276 1.00 0.00 N ATOM 474 CA GLU A 33 -9.624 7.635 -2.000 1.00 0.00 C ATOM 475 C GLU A 33 -8.713 8.468 -1.096 1.00 0.00 C ATOM 476 O GLU A 33 -9.022 9.618 -0.788 1.00 0.00 O ATOM 477 CB GLU A 33 -8.909 7.255 -3.298 1.00 0.00 C ATOM 478 CG GLU A 33 -9.518 5.991 -3.909 1.00 0.00 C ATOM 479 CD GLU A 33 -9.464 4.824 -2.922 1.00 0.00 C ATOM 480 OE1 GLU A 33 -8.667 4.926 -1.965 1.00 0.00 O ATOM 481 OE2 GLU A 33 -10.221 3.855 -3.147 1.00 0.00 O ATOM 0 H GLU A 33 -10.754 9.146 -2.912 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.875 6.712 -1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.979 8.077 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.849 7.094 -3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.552 6.183 -4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.980 5.727 -4.819 1.00 0.00 H new ATOM 488 N LEU A 34 -7.609 7.854 -0.695 1.00 0.00 N ATOM 489 CA LEU A 34 -6.652 8.524 0.168 1.00 0.00 C ATOM 490 C LEU A 34 -5.555 9.158 -0.690 1.00 0.00 C ATOM 491 O LEU A 34 -5.281 8.694 -1.796 1.00 0.00 O ATOM 492 CB LEU A 34 -6.121 7.560 1.230 1.00 0.00 C ATOM 493 CG LEU A 34 -4.797 7.951 1.890 1.00 0.00 C ATOM 494 CD1 LEU A 34 -5.026 8.935 3.038 1.00 0.00 C ATOM 495 CD2 LEU A 34 -4.023 6.711 2.343 1.00 0.00 C ATOM 0 H LEU A 34 -7.356 6.900 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.135 9.332 0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.876 7.458 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.000 6.578 0.773 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.183 8.461 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.069 9.196 3.490 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.505 9.836 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.668 8.475 3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.086 7.017 2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.621 6.152 3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.810 6.080 1.480 1.00 0.00 H new ATOM 507 N ALA A 35 -4.956 10.208 -0.148 1.00 0.00 N ATOM 508 CA ALA A 35 -3.895 10.910 -0.850 1.00 0.00 C ATOM 509 C ALA A 35 -2.567 10.671 -0.129 1.00 0.00 C ATOM 510 O ALA A 35 -2.549 10.387 1.068 1.00 0.00 O ATOM 511 CB ALA A 35 -4.245 12.396 -0.951 1.00 0.00 C ATOM 0 H ALA A 35 -5.185 10.590 0.770 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.791 10.530 -1.866 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.449 12.922 -1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.181 12.513 -1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.355 12.813 0.050 1.00 0.00 H new ATOM 517 N PHE A 36 -1.487 10.795 -0.887 1.00 0.00 N ATOM 518 CA PHE A 36 -0.158 10.596 -0.335 1.00 0.00 C ATOM 519 C PHE A 36 0.911 11.193 -1.252 1.00 0.00 C ATOM 520 O PHE A 36 0.664 11.418 -2.436 1.00 0.00 O ATOM 521 CB PHE A 36 0.062 9.086 -0.230 1.00 0.00 C ATOM 522 CG PHE A 36 -0.261 8.320 -1.514 1.00 0.00 C ATOM 523 CD1 PHE A 36 -1.526 7.876 -1.742 1.00 0.00 C ATOM 524 CD2 PHE A 36 0.718 8.082 -2.428 1.00 0.00 C ATOM 525 CE1 PHE A 36 -1.826 7.165 -2.934 1.00 0.00 C ATOM 526 CE2 PHE A 36 0.419 7.371 -3.620 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.847 6.927 -3.848 1.00 0.00 C ATOM 0 H PHE A 36 -1.506 11.031 -1.879 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.081 11.086 0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.101 8.898 0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.554 8.695 0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.303 8.064 -1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.723 8.434 -2.247 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.831 6.813 -3.115 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.196 7.183 -4.346 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.074 6.386 -4.754 1.00 0.00 H new ATOM 537 N ARG A 37 2.078 11.432 -0.670 1.00 0.00 N ATOM 538 CA ARG A 37 3.186 11.998 -1.420 1.00 0.00 C ATOM 539 C ARG A 37 4.139 10.892 -1.875 1.00 0.00 C ATOM 540 O ARG A 37 4.001 9.741 -1.464 1.00 0.00 O ATOM 541 CB ARG A 37 3.959 13.014 -0.577 1.00 0.00 C ATOM 542 CG ARG A 37 3.189 14.331 -0.462 1.00 0.00 C ATOM 543 CD ARG A 37 3.158 15.068 -1.802 1.00 0.00 C ATOM 544 NE ARG A 37 3.736 16.422 -1.649 1.00 0.00 N ATOM 545 CZ ARG A 37 5.048 16.689 -1.704 1.00 0.00 C ATOM 546 NH1 ARG A 37 5.926 15.698 -1.910 1.00 0.00 N ATOM 547 NH2 ARG A 37 5.482 17.948 -1.554 1.00 0.00 N ATOM 0 H ARG A 37 2.280 11.244 0.312 1.00 0.00 H new ATOM 0 HA ARG A 37 2.772 12.506 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.138 12.605 0.418 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.935 13.197 -1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.170 14.133 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.654 14.963 0.294 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.720 14.506 -2.548 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.132 15.140 -2.163 1.00 0.00 H new ATOM 0 HE ARG A 37 3.096 17.200 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.596 14.740 -2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.925 15.902 -1.952 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.814 18.703 -1.398 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.481 18.152 -1.596 1.00 0.00 H new ATOM 561 N LYS A 38 5.085 11.279 -2.718 1.00 0.00 N ATOM 562 CA LYS A 38 6.062 10.334 -3.233 1.00 0.00 C ATOM 563 C LYS A 38 7.104 10.044 -2.151 1.00 0.00 C ATOM 564 O LYS A 38 7.800 10.950 -1.696 1.00 0.00 O ATOM 565 CB LYS A 38 6.662 10.845 -4.544 1.00 0.00 C ATOM 566 CG LYS A 38 7.787 9.927 -5.026 1.00 0.00 C ATOM 567 CD LYS A 38 8.919 10.736 -5.663 1.00 0.00 C ATOM 568 CE LYS A 38 8.852 10.664 -7.190 1.00 0.00 C ATOM 569 NZ LYS A 38 10.215 10.645 -7.768 1.00 0.00 N ATOM 0 H LYS A 38 5.196 12.234 -3.058 1.00 0.00 H new ATOM 0 HA LYS A 38 5.583 9.386 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.884 10.904 -5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.047 11.855 -4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.175 9.350 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.394 9.213 -5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.854 11.775 -5.341 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.881 10.356 -5.319 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.309 9.769 -7.494 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.298 11.520 -7.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.152 10.596 -8.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.721 11.511 -7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.731 9.815 -7.413 1.00 0.00 H new ATOM 583 N GLY A 39 7.178 8.777 -1.771 1.00 0.00 N ATOM 584 CA GLY A 39 8.124 8.356 -0.751 1.00 0.00 C ATOM 585 C GLY A 39 7.480 8.377 0.636 1.00 0.00 C ATOM 586 O GLY A 39 8.094 8.825 1.603 1.00 0.00 O ATOM 0 H GLY A 39 6.599 8.028 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.482 7.351 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.993 9.014 -0.762 1.00 0.00 H new ATOM 590 N ASP A 40 6.250 7.885 0.690 1.00 0.00 N ATOM 591 CA ASP A 40 5.516 7.842 1.943 1.00 0.00 C ATOM 592 C ASP A 40 5.433 6.394 2.431 1.00 0.00 C ATOM 593 O ASP A 40 5.293 5.472 1.629 1.00 0.00 O ATOM 594 CB ASP A 40 4.089 8.362 1.763 1.00 0.00 C ATOM 595 CG ASP A 40 3.891 9.840 2.106 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.042 10.171 3.302 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.594 10.606 1.164 1.00 0.00 O ATOM 0 H ASP A 40 5.744 7.513 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 40 6.041 8.470 2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.788 8.201 0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.420 7.767 2.386 1.00 0.00 H new ATOM 602 N VAL A 41 5.524 6.239 3.744 1.00 0.00 N ATOM 603 CA VAL A 41 5.462 4.919 4.348 1.00 0.00 C ATOM 604 C VAL A 41 4.011 4.597 4.709 1.00 0.00 C ATOM 605 O VAL A 41 3.306 5.435 5.271 1.00 0.00 O ATOM 606 CB VAL A 41 6.407 4.848 5.549 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.231 3.531 6.308 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.861 5.040 5.114 1.00 0.00 C ATOM 0 H VAL A 41 5.640 7.006 4.406 1.00 0.00 H new ATOM 0 HA VAL A 41 5.798 4.159 3.642 1.00 0.00 H new ATOM 0 HB VAL A 41 6.150 5.662 6.227 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.914 3.506 7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.205 3.452 6.666 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.449 2.696 5.642 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.512 4.985 5.986 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.136 4.257 4.407 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.973 6.014 4.639 1.00 0.00 H new ATOM 618 N VAL A 42 3.607 3.381 4.373 1.00 0.00 N ATOM 619 CA VAL A 42 2.252 2.938 4.655 1.00 0.00 C ATOM 620 C VAL A 42 2.274 1.457 5.040 1.00 0.00 C ATOM 621 O VAL A 42 3.075 0.687 4.512 1.00 0.00 O ATOM 622 CB VAL A 42 1.345 3.231 3.458 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.129 4.736 3.289 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.910 2.611 2.178 1.00 0.00 C ATOM 0 H VAL A 42 4.194 2.689 3.908 1.00 0.00 H new ATOM 0 HA VAL A 42 1.839 3.488 5.501 1.00 0.00 H new ATOM 0 HB VAL A 42 0.375 2.773 3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.481 4.917 2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.663 5.140 4.188 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.089 5.226 3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.247 2.834 1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.898 3.026 1.978 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.989 1.531 2.301 1.00 0.00 H new ATOM 634 N THR A 43 1.385 1.103 5.957 1.00 0.00 N ATOM 635 CA THR A 43 1.293 -0.272 6.418 1.00 0.00 C ATOM 636 C THR A 43 0.115 -0.981 5.747 1.00 0.00 C ATOM 637 O THR A 43 -0.999 -0.462 5.730 1.00 0.00 O ATOM 638 CB THR A 43 1.201 -0.253 7.945 1.00 0.00 C ATOM 639 OG1 THR A 43 2.499 0.156 8.366 1.00 0.00 O ATOM 640 CG2 THR A 43 1.039 -1.653 8.540 1.00 0.00 C ATOM 0 H THR A 43 0.722 1.744 6.393 1.00 0.00 H new ATOM 0 HA THR A 43 2.178 -0.844 6.138 1.00 0.00 H new ATOM 0 HB THR A 43 0.360 0.370 8.250 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.528 0.197 9.345 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.979 -1.582 9.626 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.127 -2.109 8.155 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.896 -2.267 8.264 1.00 0.00 H new ATOM 648 N ILE A 44 0.403 -2.158 5.211 1.00 0.00 N ATOM 649 CA ILE A 44 -0.619 -2.945 4.540 1.00 0.00 C ATOM 650 C ILE A 44 -1.689 -3.353 5.554 1.00 0.00 C ATOM 651 O ILE A 44 -1.439 -4.187 6.424 1.00 0.00 O ATOM 652 CB ILE A 44 0.014 -4.127 3.803 1.00 0.00 C ATOM 653 CG1 ILE A 44 0.972 -3.645 2.712 1.00 0.00 C ATOM 654 CG2 ILE A 44 -1.060 -5.066 3.249 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.202 -3.053 1.529 1.00 0.00 C ATOM 0 H ILE A 44 1.329 -2.586 5.227 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.116 -2.351 3.773 1.00 0.00 H new ATOM 0 HB ILE A 44 0.604 -4.699 4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.648 -2.895 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.588 -4.477 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.584 -5.898 2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.666 -5.450 4.070 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.696 -4.520 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.906 -2.718 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.456 -3.813 1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.394 -2.206 1.870 1.00 0.00 H new ATOM 667 N LEU A 45 -2.858 -2.748 5.409 1.00 0.00 N ATOM 668 CA LEU A 45 -3.968 -3.038 6.301 1.00 0.00 C ATOM 669 C LEU A 45 -4.534 -4.421 5.971 1.00 0.00 C ATOM 670 O LEU A 45 -4.567 -5.303 6.828 1.00 0.00 O ATOM 671 CB LEU A 45 -5.008 -1.918 6.244 1.00 0.00 C ATOM 672 CG LEU A 45 -4.519 -0.526 6.651 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.271 0.564 5.887 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.612 -0.333 8.166 1.00 0.00 C ATOM 0 H LEU A 45 -3.061 -2.057 4.686 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.627 -3.072 7.336 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.397 -1.862 5.227 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.843 -2.191 6.890 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.467 -0.441 6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.904 1.543 6.195 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.109 0.436 4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.337 0.491 6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.258 0.664 8.428 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.648 -0.446 8.484 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.995 -1.080 8.666 1.00 0.00 H new ATOM 686 N GLU A 46 -4.965 -4.567 4.726 1.00 0.00 N ATOM 687 CA GLU A 46 -5.528 -5.827 4.272 1.00 0.00 C ATOM 688 C GLU A 46 -5.036 -6.149 2.860 1.00 0.00 C ATOM 689 O GLU A 46 -5.185 -5.339 1.946 1.00 0.00 O ATOM 690 CB GLU A 46 -7.056 -5.796 4.327 1.00 0.00 C ATOM 691 CG GLU A 46 -7.601 -6.988 5.115 1.00 0.00 C ATOM 692 CD GLU A 46 -7.346 -6.817 6.614 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.198 -6.174 7.265 1.00 0.00 O ATOM 694 OE2 GLU A 46 -6.305 -7.333 7.075 1.00 0.00 O ATOM 0 H GLU A 46 -4.935 -3.833 4.018 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.190 -6.617 4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.388 -4.867 4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.460 -5.809 3.315 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.671 -7.090 4.934 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.130 -7.906 4.765 1.00 0.00 H new ATOM 784 N TRP A 53 -5.301 -3.125 -6.167 1.00 0.00 N ATOM 785 CA TRP A 53 -5.525 -2.107 -5.154 1.00 0.00 C ATOM 786 C TRP A 53 -5.145 -2.700 -3.796 1.00 0.00 C ATOM 787 O TRP A 53 -5.346 -3.889 -3.555 1.00 0.00 O ATOM 788 CB TRP A 53 -6.967 -1.596 -5.201 1.00 0.00 C ATOM 789 CG TRP A 53 -7.241 -0.610 -6.338 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.742 -0.871 -7.554 1.00 0.00 C ATOM 791 CD2 TRP A 53 -7.007 0.814 -6.317 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.848 0.276 -8.314 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.387 1.333 -7.538 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.492 1.636 -5.299 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.291 2.693 -7.855 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.403 2.993 -5.633 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.781 3.531 -6.857 1.00 0.00 C ATOM 0 HA TRP A 53 -4.900 -1.233 -5.339 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.640 -2.447 -5.302 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.202 -1.115 -4.252 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -8.027 -1.855 -7.896 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.200 0.337 -9.269 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.189 1.251 -4.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.594 3.075 -8.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.013 3.669 -4.887 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.682 4.591 -7.037 1.00 0.00 H new ATOM 808 N TYR A 54 -4.602 -1.843 -2.944 1.00 0.00 N ATOM 809 CA TYR A 54 -4.191 -2.266 -1.616 1.00 0.00 C ATOM 810 C TYR A 54 -4.590 -1.231 -0.562 1.00 0.00 C ATOM 811 O TYR A 54 -4.435 -0.030 -0.777 1.00 0.00 O ATOM 812 CB TYR A 54 -2.666 -2.370 -1.659 1.00 0.00 C ATOM 813 CG TYR A 54 -2.148 -3.721 -2.157 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.109 -4.803 -1.302 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.720 -3.858 -3.462 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.621 -6.075 -1.770 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.233 -5.129 -3.931 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.208 -6.175 -3.062 1.00 0.00 C ATOM 819 OH TYR A 54 -0.747 -7.375 -3.505 1.00 0.00 O ATOM 0 H TYR A 54 -4.437 -0.857 -3.148 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.667 -3.210 -1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.276 -1.583 -2.305 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.271 -2.187 -0.660 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.445 -4.696 -0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.750 -3.011 -4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.584 -6.929 -1.110 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.895 -5.249 -4.950 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.488 -7.298 -4.447 1.00 0.00 H new ATOM 829 N ARG A 55 -5.097 -1.735 0.554 1.00 0.00 N ATOM 830 CA ARG A 55 -5.519 -0.868 1.641 1.00 0.00 C ATOM 831 C ARG A 55 -4.396 -0.720 2.669 1.00 0.00 C ATOM 832 O ARG A 55 -4.091 -1.661 3.401 1.00 0.00 O ATOM 833 CB ARG A 55 -6.765 -1.423 2.335 1.00 0.00 C ATOM 834 CG ARG A 55 -7.281 -0.449 3.396 1.00 0.00 C ATOM 835 CD ARG A 55 -8.785 -0.624 3.617 1.00 0.00 C ATOM 836 NE ARG A 55 -9.259 0.325 4.649 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.551 0.565 4.911 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.505 -0.073 4.220 1.00 0.00 N ATOM 839 NH2 ARG A 55 -10.889 1.443 5.866 1.00 0.00 N ATOM 0 H ARG A 55 -5.225 -2.732 0.729 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.757 0.107 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.545 -1.608 1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.531 -2.381 2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.751 -0.613 4.334 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.072 0.575 3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.320 -0.455 2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.999 -1.647 3.926 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.559 0.827 5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.248 -0.742 3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.488 0.110 4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.163 1.928 6.393 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.872 1.626 6.066 1.00 0.00 H new ATOM 853 N VAL A 56 -3.810 0.468 2.691 1.00 0.00 N ATOM 854 CA VAL A 56 -2.727 0.752 3.617 1.00 0.00 C ATOM 855 C VAL A 56 -3.136 1.904 4.536 1.00 0.00 C ATOM 856 O VAL A 56 -4.186 2.515 4.343 1.00 0.00 O ATOM 857 CB VAL A 56 -1.437 1.033 2.843 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.164 -0.066 1.815 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.488 2.409 2.175 1.00 0.00 C ATOM 0 H VAL A 56 -4.065 1.245 2.082 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.529 -0.113 4.250 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.612 1.037 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.242 0.158 1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.064 -1.024 2.325 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.992 -0.116 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.560 2.584 1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.327 2.445 1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.613 3.179 2.937 1.00 0.00 H new ATOM 869 N LYS A 57 -2.285 2.167 5.517 1.00 0.00 N ATOM 870 CA LYS A 57 -2.545 3.235 6.467 1.00 0.00 C ATOM 871 C LYS A 57 -1.431 4.279 6.371 1.00 0.00 C ATOM 872 O LYS A 57 -0.256 3.956 6.538 1.00 0.00 O ATOM 873 CB LYS A 57 -2.735 2.666 7.875 1.00 0.00 C ATOM 874 CG LYS A 57 -3.119 3.768 8.864 1.00 0.00 C ATOM 875 CD LYS A 57 -2.396 3.582 10.200 1.00 0.00 C ATOM 876 CE LYS A 57 -2.792 4.675 11.195 1.00 0.00 C ATOM 877 NZ LYS A 57 -1.977 4.576 12.426 1.00 0.00 N ATOM 0 H LYS A 57 -1.415 1.659 5.674 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.479 3.741 6.224 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.510 1.900 7.860 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.815 2.182 8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.869 4.742 8.444 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.197 3.758 9.025 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.637 2.603 10.615 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.318 3.604 10.040 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.656 5.656 10.740 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.849 4.583 11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.259 5.325 13.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.127 3.647 12.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.971 4.687 12.186 1.00 0.00 H new ATOM 891 N HIS A 58 -1.839 5.511 6.103 1.00 0.00 N ATOM 892 CA HIS A 58 -0.890 6.605 5.983 1.00 0.00 C ATOM 893 C HIS A 58 -0.320 6.943 7.362 1.00 0.00 C ATOM 894 O HIS A 58 -1.061 7.319 8.269 1.00 0.00 O ATOM 895 CB HIS A 58 -1.534 7.810 5.296 1.00 0.00 C ATOM 896 CG HIS A 58 -0.578 8.619 4.452 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.169 9.667 4.960 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.256 8.522 3.130 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.904 10.171 3.980 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.639 9.461 2.846 1.00 0.00 N ATOM 0 H HIS A 58 -2.814 5.776 5.966 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.057 6.301 5.348 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.353 7.462 4.667 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.970 8.459 6.056 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.660 7.803 2.433 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.592 10.999 4.064 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.059 9.624 1.931 1.00 0.00 H new ATOM 908 N HIS A 59 0.992 6.798 7.477 1.00 0.00 N ATOM 909 CA HIS A 59 1.670 7.083 8.730 1.00 0.00 C ATOM 910 C HIS A 59 1.550 8.574 9.050 1.00 0.00 C ATOM 911 O HIS A 59 0.944 8.951 10.052 1.00 0.00 O ATOM 912 CB HIS A 59 3.122 6.602 8.684 1.00 0.00 C ATOM 913 CG HIS A 59 3.843 6.698 10.007 1.00 0.00 C ATOM 914 ND1 HIS A 59 5.223 6.720 10.109 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.361 6.777 11.281 1.00 0.00 C ATOM 916 CE1 HIS A 59 5.546 6.808 11.391 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.391 6.843 12.116 1.00 0.00 N ATOM 0 H HIS A 59 1.604 6.487 6.722 1.00 0.00 H new ATOM 0 HA HIS A 59 1.191 6.533 9.540 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.140 5.566 8.346 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.665 7.188 7.943 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.318 6.785 11.562 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.548 6.845 11.792 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.329 6.909 13.132 1.00 0.00 H new ATOM 925 N THR A 60 2.137 9.383 8.180 1.00 0.00 N ATOM 926 CA THR A 60 2.103 10.825 8.358 1.00 0.00 C ATOM 927 C THR A 60 0.691 11.284 8.726 1.00 0.00 C ATOM 928 O THR A 60 0.471 11.818 9.812 1.00 0.00 O ATOM 929 CB THR A 60 2.638 11.471 7.079 1.00 0.00 C ATOM 930 OG1 THR A 60 4.053 11.361 7.200 1.00 0.00 O ATOM 931 CG2 THR A 60 2.384 12.980 7.034 1.00 0.00 C ATOM 0 H THR A 60 2.639 9.067 7.350 1.00 0.00 H new ATOM 0 HA THR A 60 2.738 11.137 9.187 1.00 0.00 H new ATOM 0 HB THR A 60 2.174 10.999 6.213 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.480 11.754 6.411 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.783 13.389 6.106 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.312 13.170 7.083 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.876 13.457 7.882 1.00 0.00 H new ATOM 939 N SER A 61 -0.230 11.059 7.800 1.00 0.00 N ATOM 940 CA SER A 61 -1.615 11.443 8.014 1.00 0.00 C ATOM 941 C SER A 61 -2.207 10.641 9.175 1.00 0.00 C ATOM 942 O SER A 61 -2.504 11.198 10.231 1.00 0.00 O ATOM 943 CB SER A 61 -2.446 11.234 6.747 1.00 0.00 C ATOM 944 OG SER A 61 -3.094 12.433 6.330 1.00 0.00 O ATOM 0 H SER A 61 -0.044 10.616 6.900 1.00 0.00 H new ATOM 0 HA SER A 61 -1.641 12.504 8.263 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.801 10.873 5.946 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.194 10.462 6.927 1.00 0.00 H new ATOM 0 HG SER A 61 -3.055 12.504 5.353 1.00 0.00 H new ATOM 950 N GLY A 62 -2.362 9.346 8.940 1.00 0.00 N ATOM 951 CA GLY A 62 -2.913 8.463 9.954 1.00 0.00 C ATOM 952 C GLY A 62 -4.295 7.951 9.542 1.00 0.00 C ATOM 953 O GLY A 62 -5.048 7.449 10.375 1.00 0.00 O ATOM 0 H GLY A 62 -2.116 8.887 8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.241 7.620 10.111 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.986 8.994 10.903 1.00 0.00 H new ATOM 957 N GLN A 63 -4.586 8.097 8.258 1.00 0.00 N ATOM 958 CA GLN A 63 -5.864 7.656 7.726 1.00 0.00 C ATOM 959 C GLN A 63 -5.721 6.280 7.072 1.00 0.00 C ATOM 960 O GLN A 63 -4.634 5.704 7.061 1.00 0.00 O ATOM 961 CB GLN A 63 -6.427 8.677 6.735 1.00 0.00 C ATOM 962 CG GLN A 63 -6.344 10.095 7.303 1.00 0.00 C ATOM 963 CD GLN A 63 -6.380 11.137 6.183 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.313 11.912 6.051 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.316 11.113 5.386 1.00 0.00 N ATOM 0 H GLN A 63 -3.959 8.514 7.570 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.570 7.573 8.553 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.873 8.624 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.464 8.433 6.506 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.174 10.265 7.989 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.425 10.207 7.879 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.569 10.438 5.552 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.246 11.770 4.609 1.00 0.00 H new ATOM 974 N GLU A 64 -6.833 5.793 6.543 1.00 0.00 N ATOM 975 CA GLU A 64 -6.845 4.495 5.889 1.00 0.00 C ATOM 976 C GLU A 64 -7.603 4.576 4.562 1.00 0.00 C ATOM 977 O GLU A 64 -8.810 4.812 4.545 1.00 0.00 O ATOM 978 CB GLU A 64 -7.451 3.427 6.801 1.00 0.00 C ATOM 979 CG GLU A 64 -6.557 3.173 8.017 1.00 0.00 C ATOM 980 CD GLU A 64 -7.351 2.531 9.157 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.394 3.116 9.521 1.00 0.00 O ATOM 982 OE2 GLU A 64 -6.897 1.471 9.638 1.00 0.00 O ATOM 0 H GLU A 64 -7.733 6.274 6.554 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.815 4.206 5.680 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.440 3.745 7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.584 2.500 6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.729 2.523 7.735 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.123 4.113 8.356 1.00 0.00 H new ATOM 989 N GLY A 65 -6.862 4.376 3.482 1.00 0.00 N ATOM 990 CA GLY A 65 -7.449 4.424 2.153 1.00 0.00 C ATOM 991 C GLY A 65 -6.803 3.388 1.231 1.00 0.00 C ATOM 992 O GLY A 65 -5.800 2.772 1.589 1.00 0.00 O ATOM 0 H GLY A 65 -5.861 4.180 3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.521 4.240 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.322 5.421 1.731 1.00 0.00 H new ATOM 996 N LEU A 66 -7.404 3.227 0.061 1.00 0.00 N ATOM 997 CA LEU A 66 -6.900 2.276 -0.915 1.00 0.00 C ATOM 998 C LEU A 66 -5.676 2.870 -1.614 1.00 0.00 C ATOM 999 O LEU A 66 -5.461 4.081 -1.575 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.013 1.854 -1.876 1.00 0.00 C ATOM 1001 CG LEU A 66 -8.944 0.747 -1.379 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.044 0.455 -2.402 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.154 -0.511 -1.013 1.00 0.00 C ATOM 0 H LEU A 66 -8.236 3.739 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.573 1.361 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.616 2.731 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.555 1.525 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.434 1.096 -0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.692 -0.336 -2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.633 1.357 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.592 0.136 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.840 -1.282 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.619 -0.873 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.440 -0.275 -0.224 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.906 1.991 -2.237 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.708 2.413 -2.944 1.00 0.00 C ATOM 1017 C LEU A 67 -3.560 1.588 -4.224 1.00 0.00 C ATOM 1018 O LEU A 67 -4.017 0.448 -4.289 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.489 2.343 -2.023 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.749 3.662 -1.789 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.899 3.596 -0.518 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.919 4.049 -3.014 1.00 0.00 C ATOM 0 H LEU A 67 -5.088 0.988 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.791 3.457 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.810 1.953 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.785 1.623 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.490 4.448 -1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.384 4.546 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.542 3.399 0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.165 2.796 -0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.403 4.990 -2.822 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.186 3.269 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.575 4.165 -3.876 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.918 2.196 -5.211 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.703 1.532 -6.485 1.00 0.00 C ATOM 1036 C ALA A 68 -1.612 0.472 -6.325 1.00 0.00 C ATOM 1037 O ALA A 68 -0.480 0.790 -5.964 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.353 2.573 -7.551 1.00 0.00 C ATOM 0 H ALA A 68 -2.540 3.142 -5.154 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.611 1.024 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.192 2.075 -8.507 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.172 3.285 -7.647 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.445 3.101 -7.259 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.991 -0.768 -6.602 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.058 -1.877 -6.493 1.00 0.00 C ATOM 1046 C ALA A 69 0.140 -1.622 -7.410 1.00 0.00 C ATOM 1047 O ALA A 69 1.214 -2.185 -7.204 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.780 -3.184 -6.827 1.00 0.00 C ATOM 0 H ALA A 69 -2.931 -1.029 -6.901 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.680 -1.963 -5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.081 -4.017 -6.746 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.604 -3.333 -6.130 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.169 -3.135 -7.844 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.084 -0.772 -8.401 1.00 0.00 N ATOM 1055 CA GLY A 70 0.964 -0.436 -9.350 1.00 0.00 C ATOM 1056 C GLY A 70 1.552 0.944 -9.050 1.00 0.00 C ATOM 1057 O GLY A 70 1.930 1.674 -9.966 1.00 0.00 O ATOM 0 H GLY A 70 -0.976 -0.306 -8.568 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.752 -1.188 -9.309 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.561 -0.452 -10.363 1.00 0.00 H new ATOM 1061 N ALA A 71 1.612 1.260 -7.765 1.00 0.00 N ATOM 1062 CA ALA A 71 2.148 2.540 -7.333 1.00 0.00 C ATOM 1063 C ALA A 71 2.775 2.384 -5.947 1.00 0.00 C ATOM 1064 O ALA A 71 2.907 3.358 -5.208 1.00 0.00 O ATOM 1065 CB ALA A 71 1.037 3.593 -7.355 1.00 0.00 C ATOM 0 H ALA A 71 1.298 0.652 -7.009 1.00 0.00 H new ATOM 0 HA ALA A 71 2.930 2.877 -8.013 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.439 4.553 -7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.645 3.687 -8.368 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.235 3.290 -6.682 1.00 0.00 H new ATOM 1071 N LEU A 72 3.146 1.150 -5.636 1.00 0.00 N ATOM 1072 CA LEU A 72 3.756 0.854 -4.351 1.00 0.00 C ATOM 1073 C LEU A 72 5.072 0.106 -4.577 1.00 0.00 C ATOM 1074 O LEU A 72 5.191 -0.678 -5.518 1.00 0.00 O ATOM 1075 CB LEU A 72 2.772 0.107 -3.449 1.00 0.00 C ATOM 1076 CG LEU A 72 1.474 0.846 -3.116 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.353 -0.139 -2.780 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.696 1.865 -1.996 1.00 0.00 C ATOM 0 H LEU A 72 3.036 0.344 -6.252 1.00 0.00 H new ATOM 0 HA LEU A 72 3.998 1.776 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.516 -0.838 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.278 -0.136 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 72 1.160 1.401 -4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.558 0.412 -2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.174 -0.792 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.643 -0.740 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.758 2.377 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.045 1.351 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.443 2.594 -2.310 1.00 0.00 H new ATOM 1090 N ARG A 73 6.027 0.375 -3.699 1.00 0.00 N ATOM 1091 CA ARG A 73 7.329 -0.263 -3.790 1.00 0.00 C ATOM 1092 C ARG A 73 7.801 -0.708 -2.405 1.00 0.00 C ATOM 1093 O ARG A 73 7.184 -0.369 -1.396 1.00 0.00 O ATOM 1094 CB ARG A 73 8.366 0.687 -4.394 1.00 0.00 C ATOM 1095 CG ARG A 73 8.518 1.947 -3.539 1.00 0.00 C ATOM 1096 CD ARG A 73 9.910 2.017 -2.908 1.00 0.00 C ATOM 1097 NE ARG A 73 10.304 3.429 -2.706 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.496 3.816 -2.231 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.418 2.899 -1.908 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.766 5.120 -2.080 1.00 0.00 N ATOM 0 H ARG A 73 5.925 1.026 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 73 7.227 -1.133 -4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.327 0.179 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.066 0.963 -5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.349 2.831 -4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.759 1.953 -2.756 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.913 1.490 -1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.635 1.517 -3.550 1.00 0.00 H new ATOM 0 HE ARG A 73 9.626 4.153 -2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.213 1.907 -2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.325 3.193 -1.547 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.064 5.818 -2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.673 5.414 -1.718 1.00 0.00 H new ATOM 1114 N GLU A 74 8.892 -1.460 -2.399 1.00 0.00 N ATOM 1115 CA GLU A 74 9.453 -1.955 -1.154 1.00 0.00 C ATOM 1116 C GLU A 74 10.488 -0.968 -0.609 1.00 0.00 C ATOM 1117 O GLU A 74 11.561 -0.806 -1.187 1.00 0.00 O ATOM 1118 CB GLU A 74 10.067 -3.344 -1.343 1.00 0.00 C ATOM 1119 CG GLU A 74 10.004 -4.153 -0.046 1.00 0.00 C ATOM 1120 CD GLU A 74 11.246 -5.032 0.113 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.757 -5.487 -0.933 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.656 -5.228 1.277 1.00 0.00 O ATOM 0 H GLU A 74 9.402 -1.738 -3.237 1.00 0.00 H new ATOM 0 HA GLU A 74 8.647 -2.046 -0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.537 -3.875 -2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.104 -3.246 -1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.921 -3.477 0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.110 -4.777 -0.045 1.00 0.00 H new ATOM 1129 N ARG A 75 10.128 -0.335 0.498 1.00 0.00 N ATOM 1130 CA ARG A 75 11.011 0.632 1.127 1.00 0.00 C ATOM 1131 C ARG A 75 12.433 0.074 1.215 1.00 0.00 C ATOM 1132 O ARG A 75 12.638 -1.040 1.695 1.00 0.00 O ATOM 1133 CB ARG A 75 10.524 0.990 2.533 1.00 0.00 C ATOM 1134 CG ARG A 75 11.295 2.187 3.093 1.00 0.00 C ATOM 1135 CD ARG A 75 10.826 2.528 4.509 1.00 0.00 C ATOM 1136 NE ARG A 75 11.610 3.664 5.042 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.698 3.971 6.343 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.051 3.229 7.252 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.433 5.021 6.735 1.00 0.00 N ATOM 0 H ARG A 75 9.237 -0.473 0.975 1.00 0.00 H new ATOM 0 HA ARG A 75 11.007 1.532 0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.459 1.220 2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.648 0.132 3.194 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.362 1.964 3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.156 3.050 2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.766 2.780 4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.941 1.660 5.158 1.00 0.00 H new ATOM 0 HE ARG A 75 12.115 4.250 4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.491 2.430 6.953 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.118 3.463 8.243 1.00 0.00 H new ATOM 0 HH21 ARG A 75 12.925 5.586 6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.500 5.255 7.725 1.00 0.00 H new