USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 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 175:sc= -1.04! USER MOD Set 1.2: A 63 GLN : amide:sc= -1.5! K(o=-2.5!,f=2.2) USER MOD Set 2.1: A 59 HIS : no HD1:sc= -0.235 K(o=-0.28,f=-0.96) USER MOD Set 2.2: A 60 THR OG1 : rot 17:sc= -0.0491 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 20 CYS SG : rot -133:sc= 0.182 USER MOD Single : A 22 THR OG1 : rot 152:sc= 2.18 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 5:sc= 0.0806 USER MOD Single : A 26 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-1.8) USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00637 USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0498) 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= -8.29! C(o=-8.3!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.720 -8.605 -0.970 1.00 0.00 N ATOM 184 CA TRP A 14 2.918 -7.964 0.318 1.00 0.00 C ATOM 185 C TRP A 14 1.760 -8.369 1.231 1.00 0.00 C ATOM 186 O TRP A 14 0.610 -8.422 0.796 1.00 0.00 O ATOM 187 CB TRP A 14 3.053 -6.448 0.161 1.00 0.00 C ATOM 188 CG TRP A 14 4.221 -6.016 -0.729 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.475 -6.487 -0.730 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.190 -5.002 -1.755 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.253 -5.852 -1.677 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.446 -4.921 -2.321 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.136 -4.180 -2.191 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.766 -4.031 -3.354 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.471 -3.297 -3.224 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.731 -3.203 -3.804 1.00 0.00 C ATOM 0 HA TRP A 14 3.852 -8.294 0.773 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.127 -6.052 -0.255 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.176 -6.000 1.147 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.832 -7.266 -0.073 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.238 -6.033 -1.869 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.146 -4.226 -1.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.757 -3.986 -3.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.697 -2.643 -3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.911 -2.494 -4.599 1.00 0.00 H new ATOM 207 N ALA A 15 2.102 -8.645 2.481 1.00 0.00 N ATOM 208 CA ALA A 15 1.105 -9.045 3.460 1.00 0.00 C ATOM 209 C ALA A 15 0.746 -7.842 4.335 1.00 0.00 C ATOM 210 O ALA A 15 1.323 -6.766 4.185 1.00 0.00 O ATOM 211 CB ALA A 15 1.635 -10.224 4.277 1.00 0.00 C ATOM 0 H ALA A 15 3.056 -8.600 2.839 1.00 0.00 H new ATOM 0 HA ALA A 15 0.192 -9.377 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.887 -10.524 5.011 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.847 -11.061 3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.550 -9.929 4.791 1.00 0.00 H new ATOM 217 N PRO A 16 -0.230 -8.071 5.255 1.00 0.00 N ATOM 218 CA PRO A 16 -0.672 -7.020 6.155 1.00 0.00 C ATOM 219 C PRO A 16 0.358 -6.774 7.259 1.00 0.00 C ATOM 220 O PRO A 16 0.590 -7.640 8.101 1.00 0.00 O ATOM 221 CB PRO A 16 -2.012 -7.497 6.689 1.00 0.00 C ATOM 222 CG PRO A 16 -2.053 -8.995 6.433 1.00 0.00 C ATOM 223 CD PRO A 16 -0.935 -9.333 5.461 1.00 0.00 C ATOM 0 HA PRO A 16 -0.777 -6.056 5.656 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.108 -7.280 7.753 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.836 -6.992 6.185 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.927 -9.545 7.366 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.019 -9.285 6.020 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.272 -10.095 5.870 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.330 -9.724 4.523 1.00 0.00 H new ATOM 231 N GLY A 17 0.949 -5.589 7.219 1.00 0.00 N ATOM 232 CA GLY A 17 1.949 -5.217 8.205 1.00 0.00 C ATOM 233 C GLY A 17 3.234 -4.735 7.529 1.00 0.00 C ATOM 234 O GLY A 17 4.088 -4.126 8.172 1.00 0.00 O ATOM 0 H GLY A 17 0.754 -4.874 6.519 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.555 -4.430 8.848 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.169 -6.071 8.845 1.00 0.00 H new ATOM 238 N THR A 18 3.331 -5.025 6.240 1.00 0.00 N ATOM 239 CA THR A 18 4.498 -4.628 5.469 1.00 0.00 C ATOM 240 C THR A 18 4.424 -3.141 5.118 1.00 0.00 C ATOM 241 O THR A 18 3.338 -2.601 4.911 1.00 0.00 O ATOM 242 CB THR A 18 4.586 -5.538 4.243 1.00 0.00 C ATOM 243 OG1 THR A 18 5.063 -6.777 4.763 1.00 0.00 O ATOM 244 CG2 THR A 18 5.678 -5.099 3.265 1.00 0.00 C ATOM 0 H THR A 18 2.621 -5.530 5.710 1.00 0.00 H new ATOM 0 HA THR A 18 5.414 -4.748 6.047 1.00 0.00 H new ATOM 0 HB THR A 18 3.624 -5.551 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.148 -7.427 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.698 -5.778 2.413 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.470 -4.087 2.917 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.645 -5.118 3.767 1.00 0.00 H new ATOM 252 N GLN A 19 5.593 -2.521 5.061 1.00 0.00 N ATOM 253 CA GLN A 19 5.675 -1.106 4.739 1.00 0.00 C ATOM 254 C GLN A 19 5.999 -0.918 3.255 1.00 0.00 C ATOM 255 O GLN A 19 7.048 -1.355 2.785 1.00 0.00 O ATOM 256 CB GLN A 19 6.710 -0.402 5.619 1.00 0.00 C ATOM 257 CG GLN A 19 6.176 -0.201 7.039 1.00 0.00 C ATOM 258 CD GLN A 19 7.053 0.778 7.821 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.252 0.877 7.617 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.391 1.494 8.725 1.00 0.00 N ATOM 0 H GLN A 19 6.492 -2.972 5.232 1.00 0.00 H new ATOM 0 HA GLN A 19 4.705 -0.651 4.941 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.626 -0.991 5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.967 0.563 5.183 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.154 0.175 6.997 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.143 -1.159 7.558 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.387 1.361 8.845 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.887 2.176 9.299 1.00 0.00 H new ATOM 269 N CYS A 20 5.078 -0.267 2.560 1.00 0.00 N ATOM 270 CA CYS A 20 5.252 -0.016 1.139 1.00 0.00 C ATOM 271 C CYS A 20 5.482 1.484 0.941 1.00 0.00 C ATOM 272 O CYS A 20 5.033 2.296 1.749 1.00 0.00 O ATOM 273 CB CYS A 20 4.061 -0.523 0.325 1.00 0.00 C ATOM 274 SG CYS A 20 3.815 -2.312 0.623 1.00 0.00 S ATOM 0 H CYS A 20 4.209 0.094 2.954 1.00 0.00 H new ATOM 0 HA CYS A 20 6.118 -0.567 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.161 0.027 0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.232 -0.343 -0.736 1.00 0.00 H new ATOM 0 HG CYS A 20 3.644 -2.921 -0.512 1.00 0.00 H new ATOM 280 N ILE A 21 6.179 1.806 -0.138 1.00 0.00 N ATOM 281 CA ILE A 21 6.474 3.194 -0.452 1.00 0.00 C ATOM 282 C ILE A 21 5.756 3.583 -1.746 1.00 0.00 C ATOM 283 O ILE A 21 5.583 2.753 -2.637 1.00 0.00 O ATOM 284 CB ILE A 21 7.986 3.425 -0.494 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.683 2.704 0.661 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.312 4.920 -0.518 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.012 3.032 1.997 1.00 0.00 C ATOM 0 H ILE A 21 6.548 1.130 -0.806 1.00 0.00 H new ATOM 0 HA ILE A 21 6.097 3.850 0.332 1.00 0.00 H new ATOM 0 HB ILE A 21 8.372 2.997 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.657 1.628 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.733 2.996 0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.393 5.056 -0.548 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.864 5.376 -1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.911 5.394 0.378 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.527 2.507 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.062 4.106 2.175 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.969 2.717 1.967 1.00 0.00 H new ATOM 299 N THR A 22 5.357 4.845 -1.808 1.00 0.00 N ATOM 300 CA THR A 22 4.662 5.354 -2.978 1.00 0.00 C ATOM 301 C THR A 22 5.663 5.718 -4.076 1.00 0.00 C ATOM 302 O THR A 22 6.619 6.452 -3.831 1.00 0.00 O ATOM 303 CB THR A 22 3.790 6.531 -2.535 1.00 0.00 C ATOM 304 OG1 THR A 22 4.639 7.287 -1.676 1.00 0.00 O ATOM 305 CG2 THR A 22 2.635 6.096 -1.630 1.00 0.00 C ATOM 0 H THR A 22 5.502 5.530 -1.067 1.00 0.00 H new ATOM 0 HA THR A 22 4.012 4.595 -3.413 1.00 0.00 H new ATOM 0 HB THR A 22 3.391 7.038 -3.413 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.370 8.229 -1.697 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.048 6.969 -1.345 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.999 5.390 -2.165 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.034 5.619 -0.735 1.00 0.00 H new ATOM 313 N LYS A 23 5.408 5.188 -5.264 1.00 0.00 N ATOM 314 CA LYS A 23 6.275 5.449 -6.401 1.00 0.00 C ATOM 315 C LYS A 23 6.129 6.912 -6.823 1.00 0.00 C ATOM 316 O LYS A 23 7.091 7.530 -7.278 1.00 0.00 O ATOM 317 CB LYS A 23 5.994 4.452 -7.527 1.00 0.00 C ATOM 318 CG LYS A 23 6.866 3.203 -7.384 1.00 0.00 C ATOM 319 CD LYS A 23 6.981 2.459 -8.716 1.00 0.00 C ATOM 320 CE LYS A 23 6.759 0.957 -8.526 1.00 0.00 C ATOM 321 NZ LYS A 23 7.423 0.194 -9.607 1.00 0.00 N ATOM 0 H LYS A 23 4.614 4.580 -5.464 1.00 0.00 H new ATOM 0 HA LYS A 23 7.319 5.300 -6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.942 4.169 -7.512 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.184 4.924 -8.491 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.859 3.486 -7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.439 2.542 -6.630 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.248 2.852 -9.421 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.966 2.633 -9.150 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.152 0.645 -7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.691 0.739 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.262 -0.823 -9.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.029 0.480 -10.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.445 0.389 -9.592 1.00 0.00 H new ATOM 335 N CYS A 24 4.918 7.424 -6.659 1.00 0.00 N ATOM 336 CA CYS A 24 4.634 8.803 -7.017 1.00 0.00 C ATOM 337 C CYS A 24 3.834 9.440 -5.880 1.00 0.00 C ATOM 338 O CYS A 24 3.611 8.813 -4.845 1.00 0.00 O ATOM 339 CB CYS A 24 3.898 8.899 -8.356 1.00 0.00 C ATOM 340 SG CYS A 24 5.032 8.469 -9.726 1.00 0.00 S ATOM 0 H CYS A 24 4.122 6.908 -6.283 1.00 0.00 H new ATOM 0 HA CYS A 24 5.569 9.347 -7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.041 8.226 -8.358 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.511 9.908 -8.496 1.00 0.00 H new ATOM 0 HG CYS A 24 6.170 8.073 -9.239 1.00 0.00 H new ATOM 346 N GLU A 25 3.424 10.679 -6.109 1.00 0.00 N ATOM 347 CA GLU A 25 2.653 11.408 -5.116 1.00 0.00 C ATOM 348 C GLU A 25 1.194 11.528 -5.559 1.00 0.00 C ATOM 349 O GLU A 25 0.909 11.620 -6.752 1.00 0.00 O ATOM 350 CB GLU A 25 3.261 12.788 -4.855 1.00 0.00 C ATOM 351 CG GLU A 25 3.076 13.707 -6.064 1.00 0.00 C ATOM 352 CD GLU A 25 4.377 14.438 -6.401 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.421 13.752 -6.437 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.298 15.667 -6.614 1.00 0.00 O ATOM 0 H GLU A 25 3.611 11.197 -6.968 1.00 0.00 H new ATOM 0 HA GLU A 25 2.683 10.850 -4.180 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.793 13.236 -3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.323 12.685 -4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.750 13.122 -6.924 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.290 14.433 -5.857 1.00 0.00 H new ATOM 361 N HIS A 26 0.307 11.522 -4.574 1.00 0.00 N ATOM 362 CA HIS A 26 -1.116 11.628 -4.847 1.00 0.00 C ATOM 363 C HIS A 26 -1.727 12.719 -3.966 1.00 0.00 C ATOM 364 O HIS A 26 -1.907 12.524 -2.765 1.00 0.00 O ATOM 365 CB HIS A 26 -1.805 10.273 -4.677 1.00 0.00 C ATOM 366 CG HIS A 26 -2.809 9.954 -5.759 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.648 10.357 -7.073 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.986 9.267 -5.707 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.688 9.927 -7.772 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.517 9.252 -6.924 1.00 0.00 N ATOM 0 H HIS A 26 0.547 11.445 -3.586 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.270 11.920 -5.886 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.046 9.491 -4.658 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.309 10.252 -3.711 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.414 8.812 -4.826 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.851 10.083 -8.828 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.399 8.809 -7.182 1.00 0.00 H new ATOM 378 N THR A 27 -2.030 13.845 -4.597 1.00 0.00 N ATOM 379 CA THR A 27 -2.618 14.967 -3.886 1.00 0.00 C ATOM 380 C THR A 27 -4.145 14.884 -3.928 1.00 0.00 C ATOM 381 O THR A 27 -4.809 15.074 -2.910 1.00 0.00 O ATOM 382 CB THR A 27 -2.062 16.256 -4.495 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.336 16.129 -5.887 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.535 16.328 -4.420 1.00 0.00 C ATOM 0 H THR A 27 -1.879 14.004 -5.593 1.00 0.00 H new ATOM 0 HA THR A 27 -2.352 14.949 -2.829 1.00 0.00 H new ATOM 0 HB THR A 27 -2.491 17.115 -3.980 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.010 16.924 -6.358 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.192 17.262 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.220 16.286 -3.377 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.104 15.487 -4.963 1.00 0.00 H new ATOM 392 N ARG A 28 -4.658 14.601 -5.116 1.00 0.00 N ATOM 393 CA ARG A 28 -6.094 14.491 -5.305 1.00 0.00 C ATOM 394 C ARG A 28 -6.461 13.085 -5.785 1.00 0.00 C ATOM 395 O ARG A 28 -6.478 12.820 -6.986 1.00 0.00 O ATOM 396 CB ARG A 28 -6.597 15.517 -6.322 1.00 0.00 C ATOM 397 CG ARG A 28 -7.200 16.736 -5.621 1.00 0.00 C ATOM 398 CD ARG A 28 -8.728 16.670 -5.624 1.00 0.00 C ATOM 399 NE ARG A 28 -9.288 17.925 -6.173 1.00 0.00 N ATOM 400 CZ ARG A 28 -9.430 18.175 -7.482 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.055 17.258 -8.384 1.00 0.00 N ATOM 402 NH2 ARG A 28 -9.948 19.342 -7.889 1.00 0.00 N ATOM 0 H ARG A 28 -4.104 14.444 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.570 14.686 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.774 15.832 -6.963 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.345 15.057 -6.967 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.837 16.786 -4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.871 17.647 -6.121 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.062 15.821 -6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.095 16.511 -4.610 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.584 18.645 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.661 16.369 -8.074 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.163 17.449 -9.380 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.234 20.040 -7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.056 19.532 -8.885 1.00 0.00 H new ATOM 416 N PRO A 29 -6.752 12.198 -4.796 1.00 0.00 N ATOM 417 CA PRO A 29 -7.117 10.826 -5.105 1.00 0.00 C ATOM 418 C PRO A 29 -8.547 10.747 -5.644 1.00 0.00 C ATOM 419 O PRO A 29 -9.256 11.751 -5.681 1.00 0.00 O ATOM 420 CB PRO A 29 -6.931 10.067 -3.802 1.00 0.00 C ATOM 421 CG PRO A 29 -6.918 11.118 -2.704 1.00 0.00 C ATOM 422 CD PRO A 29 -6.742 12.477 -3.363 1.00 0.00 C ATOM 0 HA PRO A 29 -6.501 10.394 -5.894 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.739 9.352 -3.648 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.000 9.500 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.847 11.087 -2.135 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.107 10.926 -2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.547 13.158 -3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.807 12.947 -3.058 1.00 0.00 H new ATOM 430 N LYS A 30 -8.927 9.544 -6.049 1.00 0.00 N ATOM 431 CA LYS A 30 -10.259 9.322 -6.585 1.00 0.00 C ATOM 432 C LYS A 30 -11.297 9.627 -5.503 1.00 0.00 C ATOM 433 O LYS A 30 -10.942 9.910 -4.359 1.00 0.00 O ATOM 434 CB LYS A 30 -10.374 7.911 -7.166 1.00 0.00 C ATOM 435 CG LYS A 30 -10.577 7.957 -8.682 1.00 0.00 C ATOM 436 CD LYS A 30 -11.413 6.768 -9.159 1.00 0.00 C ATOM 437 CE LYS A 30 -10.866 6.206 -10.473 1.00 0.00 C ATOM 438 NZ LYS A 30 -10.961 7.218 -11.549 1.00 0.00 N ATOM 0 H LYS A 30 -8.336 8.713 -6.017 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.454 10.001 -7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.473 7.343 -6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.209 7.389 -6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.072 8.888 -8.958 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.609 7.950 -9.183 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.411 5.989 -8.397 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.449 7.078 -9.295 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.827 5.903 -10.341 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.425 5.314 -10.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.730 6.777 -12.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.928 7.599 -11.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.291 7.991 -11.359 1.00 0.00 H new ATOM 452 N PRO A 31 -12.592 9.559 -5.913 1.00 0.00 N ATOM 453 CA PRO A 31 -13.683 9.825 -4.991 1.00 0.00 C ATOM 454 C PRO A 31 -13.889 8.651 -4.031 1.00 0.00 C ATOM 455 O PRO A 31 -14.614 7.708 -4.344 1.00 0.00 O ATOM 456 CB PRO A 31 -14.891 10.086 -5.877 1.00 0.00 C ATOM 457 CG PRO A 31 -14.544 9.503 -7.237 1.00 0.00 C ATOM 458 CD PRO A 31 -13.049 9.227 -7.259 1.00 0.00 C ATOM 0 HA PRO A 31 -13.487 10.680 -4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.785 9.616 -5.467 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.098 11.154 -5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.104 8.585 -7.413 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.815 10.199 -8.031 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.842 8.185 -7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.545 9.835 -8.010 1.00 0.00 H new ATOM 466 N GLY A 32 -13.238 8.748 -2.881 1.00 0.00 N ATOM 467 CA GLY A 32 -13.340 7.706 -1.874 1.00 0.00 C ATOM 468 C GLY A 32 -11.995 7.006 -1.670 1.00 0.00 C ATOM 469 O GLY A 32 -11.948 5.868 -1.206 1.00 0.00 O ATOM 0 H GLY A 32 -12.638 9.532 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.676 8.138 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.092 6.976 -2.176 1.00 0.00 H new ATOM 473 N GLU A 33 -10.935 7.716 -2.028 1.00 0.00 N ATOM 474 CA GLU A 33 -9.593 7.176 -1.891 1.00 0.00 C ATOM 475 C GLU A 33 -8.782 8.017 -0.902 1.00 0.00 C ATOM 476 O GLU A 33 -9.268 9.026 -0.395 1.00 0.00 O ATOM 477 CB GLU A 33 -8.892 7.099 -3.248 1.00 0.00 C ATOM 478 CG GLU A 33 -9.231 5.791 -3.966 1.00 0.00 C ATOM 479 CD GLU A 33 -8.388 5.626 -5.232 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.181 5.944 -5.156 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.969 5.185 -6.248 1.00 0.00 O ATOM 0 H GLU A 33 -10.978 8.660 -2.412 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.668 6.161 -1.500 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.193 7.946 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.813 7.173 -3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.057 4.949 -3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.290 5.778 -4.225 1.00 0.00 H new ATOM 488 N LEU A 34 -7.559 7.569 -0.658 1.00 0.00 N ATOM 489 CA LEU A 34 -6.676 8.268 0.260 1.00 0.00 C ATOM 490 C LEU A 34 -5.649 9.073 -0.539 1.00 0.00 C ATOM 491 O LEU A 34 -5.366 8.754 -1.692 1.00 0.00 O ATOM 492 CB LEU A 34 -6.050 7.285 1.253 1.00 0.00 C ATOM 493 CG LEU A 34 -4.696 7.694 1.837 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.872 8.690 2.985 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.890 6.465 2.263 1.00 0.00 C ATOM 0 H LEU A 34 -7.159 6.731 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.239 8.980 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.749 7.136 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.933 6.322 0.756 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.126 8.199 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.895 8.964 3.382 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.378 9.583 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.469 8.234 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.932 6.783 2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.444 5.911 3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.719 5.825 1.398 1.00 0.00 H new ATOM 507 N ALA A 35 -5.119 10.101 0.107 1.00 0.00 N ATOM 508 CA ALA A 35 -4.130 10.955 -0.529 1.00 0.00 C ATOM 509 C ALA A 35 -2.790 10.803 0.195 1.00 0.00 C ATOM 510 O ALA A 35 -2.756 10.494 1.385 1.00 0.00 O ATOM 511 CB ALA A 35 -4.630 12.401 -0.533 1.00 0.00 C ATOM 0 H ALA A 35 -5.356 10.362 1.064 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.979 10.660 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.888 13.041 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.568 12.460 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.790 12.733 0.493 1.00 0.00 H new ATOM 517 N PHE A 36 -1.721 11.027 -0.554 1.00 0.00 N ATOM 518 CA PHE A 36 -0.382 10.920 0.002 1.00 0.00 C ATOM 519 C PHE A 36 0.652 11.551 -0.932 1.00 0.00 C ATOM 520 O PHE A 36 0.313 12.001 -2.026 1.00 0.00 O ATOM 521 CB PHE A 36 -0.077 9.427 0.147 1.00 0.00 C ATOM 522 CG PHE A 36 -0.161 8.644 -1.164 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.790 8.816 -2.120 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.188 7.777 -1.374 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.712 8.089 -3.338 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.266 7.051 -2.592 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.314 7.222 -3.548 1.00 0.00 C ATOM 0 H PHE A 36 -1.754 11.282 -1.541 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.333 11.441 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.923 9.310 0.565 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.774 8.992 0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.605 9.505 -1.954 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -1.944 7.641 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.468 8.225 -4.097 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.081 6.363 -2.759 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.373 6.669 -4.474 1.00 0.00 H new ATOM 537 N ARG A 37 1.892 11.563 -0.467 1.00 0.00 N ATOM 538 CA ARG A 37 2.978 12.132 -1.248 1.00 0.00 C ATOM 539 C ARG A 37 3.946 11.033 -1.690 1.00 0.00 C ATOM 540 O ARG A 37 3.807 9.879 -1.287 1.00 0.00 O ATOM 541 CB ARG A 37 3.744 13.183 -0.442 1.00 0.00 C ATOM 542 CG ARG A 37 2.965 14.498 -0.375 1.00 0.00 C ATOM 543 CD ARG A 37 2.983 15.215 -1.726 1.00 0.00 C ATOM 544 NE ARG A 37 3.903 16.373 -1.673 1.00 0.00 N ATOM 545 CZ ARG A 37 3.568 17.577 -1.190 1.00 0.00 C ATOM 546 NH1 ARG A 37 2.332 17.789 -0.716 1.00 0.00 N ATOM 547 NH2 ARG A 37 4.468 18.570 -1.181 1.00 0.00 N ATOM 0 H ARG A 37 2.169 11.188 0.440 1.00 0.00 H new ATOM 0 HA ARG A 37 2.541 12.610 -2.125 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.925 12.812 0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.719 13.357 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.935 14.300 -0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.399 15.143 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.298 14.525 -2.509 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.978 15.550 -1.982 1.00 0.00 H new ATOM 0 HE ARG A 37 4.851 16.247 -2.026 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.647 17.034 -0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.077 18.706 -0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.408 18.409 -1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.213 19.486 -0.813 1.00 0.00 H new ATOM 561 N LYS A 38 4.906 11.429 -2.512 1.00 0.00 N ATOM 562 CA LYS A 38 5.897 10.492 -3.014 1.00 0.00 C ATOM 563 C LYS A 38 6.835 10.090 -1.874 1.00 0.00 C ATOM 564 O LYS A 38 7.161 10.908 -1.016 1.00 0.00 O ATOM 565 CB LYS A 38 6.621 11.077 -4.228 1.00 0.00 C ATOM 566 CG LYS A 38 7.625 10.075 -4.802 1.00 0.00 C ATOM 567 CD LYS A 38 8.781 10.795 -5.499 1.00 0.00 C ATOM 568 CE LYS A 38 10.127 10.192 -5.093 1.00 0.00 C ATOM 569 NZ LYS A 38 10.994 10.013 -6.279 1.00 0.00 N ATOM 0 H LYS A 38 5.019 12.387 -2.843 1.00 0.00 H new ATOM 0 HA LYS A 38 5.415 9.581 -3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.894 11.348 -4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.139 11.992 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.014 9.445 -4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.122 9.416 -5.510 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.659 10.725 -6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.761 11.854 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.620 10.842 -4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.969 9.231 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.903 9.603 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.529 9.375 -6.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.160 10.935 -6.730 1.00 0.00 H new ATOM 583 N GLY A 39 7.241 8.829 -1.901 1.00 0.00 N ATOM 584 CA GLY A 39 8.134 8.308 -0.881 1.00 0.00 C ATOM 585 C GLY A 39 7.482 8.368 0.502 1.00 0.00 C ATOM 586 O GLY A 39 8.087 8.853 1.457 1.00 0.00 O ATOM 0 H GLY A 39 6.967 8.153 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.400 7.278 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.060 8.883 -0.876 1.00 0.00 H new ATOM 590 N ASP A 40 6.256 7.869 0.565 1.00 0.00 N ATOM 591 CA ASP A 40 5.515 7.859 1.814 1.00 0.00 C ATOM 592 C ASP A 40 5.490 6.437 2.377 1.00 0.00 C ATOM 593 O ASP A 40 5.376 5.470 1.624 1.00 0.00 O ATOM 594 CB ASP A 40 4.069 8.309 1.600 1.00 0.00 C ATOM 595 CG ASP A 40 3.074 7.810 2.650 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.335 8.067 3.846 1.00 0.00 O ATOM 597 OD2 ASP A 40 2.076 7.184 2.234 1.00 0.00 O ATOM 0 H ASP A 40 5.757 7.469 -0.230 1.00 0.00 H new ATOM 0 HA ASP A 40 6.008 8.545 2.503 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.042 9.399 1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.740 7.968 0.618 1.00 0.00 H new ATOM 602 N VAL A 41 5.597 6.353 3.695 1.00 0.00 N ATOM 603 CA VAL A 41 5.588 5.065 4.366 1.00 0.00 C ATOM 604 C VAL A 41 4.163 4.742 4.821 1.00 0.00 C ATOM 605 O VAL A 41 3.493 5.582 5.419 1.00 0.00 O ATOM 606 CB VAL A 41 6.596 5.067 5.517 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.427 3.827 6.396 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.028 5.176 4.991 1.00 0.00 C ATOM 0 H VAL A 41 5.690 7.157 4.316 1.00 0.00 H new ATOM 0 HA VAL A 41 5.898 4.276 3.681 1.00 0.00 H new ATOM 0 HB VAL A 41 6.398 5.944 6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.156 3.853 7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.420 3.811 6.814 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.585 2.931 5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.725 5.175 5.829 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.242 4.328 4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.139 6.103 4.428 1.00 0.00 H new ATOM 618 N VAL A 42 3.742 3.523 4.518 1.00 0.00 N ATOM 619 CA VAL A 42 2.409 3.078 4.888 1.00 0.00 C ATOM 620 C VAL A 42 2.490 1.667 5.473 1.00 0.00 C ATOM 621 O VAL A 42 3.573 1.091 5.565 1.00 0.00 O ATOM 622 CB VAL A 42 1.472 3.172 3.682 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.337 4.619 3.204 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.947 2.262 2.547 1.00 0.00 C ATOM 0 H VAL A 42 4.300 2.829 4.020 1.00 0.00 H new ATOM 0 HA VAL A 42 1.991 3.726 5.659 1.00 0.00 H new ATOM 0 HB VAL A 42 0.486 2.830 3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.666 4.658 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.932 5.232 4.009 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.317 5.000 2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.264 2.347 1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.948 2.561 2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.968 1.229 2.894 1.00 0.00 H new ATOM 634 N THR A 43 1.331 1.151 5.854 1.00 0.00 N ATOM 635 CA THR A 43 1.258 -0.182 6.428 1.00 0.00 C ATOM 636 C THR A 43 0.105 -0.969 5.802 1.00 0.00 C ATOM 637 O THR A 43 -1.049 -0.548 5.870 1.00 0.00 O ATOM 638 CB THR A 43 1.141 -0.037 7.947 1.00 0.00 C ATOM 639 OG1 THR A 43 2.403 0.493 8.343 1.00 0.00 O ATOM 640 CG2 THR A 43 1.064 -1.389 8.660 1.00 0.00 C ATOM 0 H THR A 43 0.435 1.632 5.777 1.00 0.00 H new ATOM 0 HA THR A 43 2.158 -0.757 6.210 1.00 0.00 H new ATOM 0 HB THR A 43 0.256 0.551 8.188 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.414 0.620 9.315 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.982 -1.229 9.735 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.191 -1.937 8.307 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.964 -1.965 8.446 1.00 0.00 H new ATOM 648 N ILE A 44 0.457 -2.099 5.207 1.00 0.00 N ATOM 649 CA ILE A 44 -0.534 -2.950 4.569 1.00 0.00 C ATOM 650 C ILE A 44 -1.571 -3.384 5.607 1.00 0.00 C ATOM 651 O ILE A 44 -1.260 -4.153 6.516 1.00 0.00 O ATOM 652 CB ILE A 44 0.145 -4.118 3.852 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.172 -3.615 2.836 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.891 -5.043 3.210 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.483 -3.072 1.582 1.00 0.00 C ATOM 0 H ILE A 44 1.415 -2.446 5.153 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.068 -2.399 3.795 1.00 0.00 H new ATOM 0 HB ILE A 44 0.687 -4.706 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.782 -2.833 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.846 -4.427 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.382 -5.865 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.550 -5.442 3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.480 -4.482 2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.236 -2.721 0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.107 -3.863 1.120 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.171 -2.244 1.856 1.00 0.00 H new ATOM 667 N LEU A 45 -2.781 -2.873 5.438 1.00 0.00 N ATOM 668 CA LEU A 45 -3.865 -3.198 6.349 1.00 0.00 C ATOM 669 C LEU A 45 -4.527 -4.503 5.902 1.00 0.00 C ATOM 670 O LEU A 45 -4.546 -5.481 6.648 1.00 0.00 O ATOM 671 CB LEU A 45 -4.839 -2.023 6.465 1.00 0.00 C ATOM 672 CG LEU A 45 -4.236 -0.696 6.929 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.228 0.453 6.739 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.742 -0.793 8.374 1.00 0.00 C ATOM 0 H LEU A 45 -3.035 -2.236 4.683 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.480 -3.363 7.355 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.306 -1.867 5.493 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.632 -2.301 7.159 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.368 -0.479 6.306 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.774 1.385 7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.489 0.538 5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.129 0.256 7.321 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.318 0.164 8.679 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.577 -1.045 9.028 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.978 -1.568 8.446 1.00 0.00 H new ATOM 686 N GLU A 46 -5.053 -4.476 4.686 1.00 0.00 N ATOM 687 CA GLU A 46 -5.714 -5.645 4.131 1.00 0.00 C ATOM 688 C GLU A 46 -5.525 -5.691 2.613 1.00 0.00 C ATOM 689 O GLU A 46 -5.668 -4.675 1.935 1.00 0.00 O ATOM 690 CB GLU A 46 -7.199 -5.662 4.499 1.00 0.00 C ATOM 691 CG GLU A 46 -7.462 -6.610 5.671 1.00 0.00 C ATOM 692 CD GLU A 46 -8.963 -6.812 5.887 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.700 -5.816 5.716 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.341 -7.956 6.217 1.00 0.00 O ATOM 0 H GLU A 46 -5.035 -3.663 4.070 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.256 -6.536 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.524 -4.655 4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.788 -5.973 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.986 -7.572 5.479 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.012 -6.206 6.578 1.00 0.00 H new ATOM 784 N TRP A 53 -4.780 -3.301 -6.076 1.00 0.00 N ATOM 785 CA TRP A 53 -5.105 -2.306 -5.067 1.00 0.00 C ATOM 786 C TRP A 53 -4.682 -2.859 -3.705 1.00 0.00 C ATOM 787 O TRP A 53 -4.656 -4.072 -3.504 1.00 0.00 O ATOM 788 CB TRP A 53 -6.587 -1.930 -5.126 1.00 0.00 C ATOM 789 CG TRP A 53 -6.929 -0.917 -6.220 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.459 -1.154 -7.427 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.741 0.513 -6.156 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.626 0.014 -8.144 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.176 1.059 -7.346 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.221 1.318 -5.127 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.136 2.432 -7.620 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.188 2.687 -5.416 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.622 3.253 -6.609 1.00 0.00 C ATOM 0 HA TRP A 53 -4.562 -1.379 -5.250 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.175 -2.834 -5.286 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.886 -1.522 -4.161 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.723 -2.135 -7.793 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.009 0.095 -9.086 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.875 0.912 -4.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.483 2.835 -8.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.798 3.351 -4.658 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.563 4.321 -6.755 1.00 0.00 H new ATOM 808 N TYR A 54 -4.361 -1.942 -2.803 1.00 0.00 N ATOM 809 CA TYR A 54 -3.940 -2.323 -1.466 1.00 0.00 C ATOM 810 C TYR A 54 -4.317 -1.247 -0.446 1.00 0.00 C ATOM 811 O TYR A 54 -3.960 -0.081 -0.607 1.00 0.00 O ATOM 812 CB TYR A 54 -2.416 -2.444 -1.521 1.00 0.00 C ATOM 813 CG TYR A 54 -1.918 -3.787 -2.060 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.008 -4.921 -1.277 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.380 -3.865 -3.328 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.539 -6.185 -1.784 1.00 0.00 C ATOM 817 CE2 TYR A 54 -0.911 -5.129 -3.835 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.014 -6.226 -3.037 1.00 0.00 C ATOM 819 OH TYR A 54 -0.571 -7.420 -3.516 1.00 0.00 O ATOM 0 H TYR A 54 -4.384 -0.936 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.422 -3.252 -1.162 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.020 -1.644 -2.147 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.013 -2.294 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.430 -4.860 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.310 -2.978 -3.941 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.603 -7.080 -1.182 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.487 -5.204 -4.826 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.223 -7.299 -4.424 1.00 0.00 H new ATOM 829 N ARG A 55 -5.034 -1.676 0.582 1.00 0.00 N ATOM 830 CA ARG A 55 -5.463 -0.764 1.629 1.00 0.00 C ATOM 831 C ARG A 55 -4.380 -0.640 2.702 1.00 0.00 C ATOM 832 O ARG A 55 -4.172 -1.563 3.489 1.00 0.00 O ATOM 833 CB ARG A 55 -6.763 -1.244 2.278 1.00 0.00 C ATOM 834 CG ARG A 55 -7.272 -0.226 3.302 1.00 0.00 C ATOM 835 CD ARG A 55 -8.456 -0.788 4.091 1.00 0.00 C ATOM 836 NE ARG A 55 -8.880 0.181 5.126 1.00 0.00 N ATOM 837 CZ ARG A 55 -9.575 1.298 4.870 1.00 0.00 C ATOM 838 NH1 ARG A 55 -9.928 1.593 3.612 1.00 0.00 N ATOM 839 NH2 ARG A 55 -9.916 2.119 5.872 1.00 0.00 N ATOM 0 H ARG A 55 -5.329 -2.644 0.712 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.637 0.209 1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.520 -1.403 1.510 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.597 -2.205 2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.467 0.040 3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.572 0.690 2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.286 -0.999 3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.177 -1.733 4.558 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.627 -0.013 6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.668 0.968 2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.457 2.443 3.417 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.647 1.894 6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.445 2.969 5.677 1.00 0.00 H new ATOM 853 N VAL A 56 -3.718 0.508 2.700 1.00 0.00 N ATOM 854 CA VAL A 56 -2.662 0.764 3.664 1.00 0.00 C ATOM 855 C VAL A 56 -3.077 1.923 4.573 1.00 0.00 C ATOM 856 O VAL A 56 -4.095 2.570 4.334 1.00 0.00 O ATOM 857 CB VAL A 56 -1.340 1.019 2.936 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.062 -0.075 1.904 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.332 2.403 2.283 1.00 0.00 C ATOM 0 H VAL A 56 -3.893 1.271 2.046 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.505 -0.108 4.300 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.540 0.992 3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.117 0.131 1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.004 -1.041 2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.867 -0.095 1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.382 2.559 1.773 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.147 2.470 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.462 3.167 3.049 1.00 0.00 H new ATOM 869 N LYS A 57 -2.268 2.148 5.597 1.00 0.00 N ATOM 870 CA LYS A 57 -2.538 3.217 6.544 1.00 0.00 C ATOM 871 C LYS A 57 -1.363 4.197 6.549 1.00 0.00 C ATOM 872 O LYS A 57 -0.224 3.805 6.799 1.00 0.00 O ATOM 873 CB LYS A 57 -2.865 2.642 7.923 1.00 0.00 C ATOM 874 CG LYS A 57 -3.239 3.753 8.906 1.00 0.00 C ATOM 875 CD LYS A 57 -2.576 3.527 10.266 1.00 0.00 C ATOM 876 CE LYS A 57 -2.800 4.726 11.191 1.00 0.00 C ATOM 877 NZ LYS A 57 -2.331 4.419 12.560 1.00 0.00 N ATOM 0 H LYS A 57 -1.425 1.608 5.792 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.421 3.779 6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.689 1.933 7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.006 2.089 8.303 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.932 4.718 8.504 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.322 3.788 9.026 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.982 2.626 10.727 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.507 3.362 10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.268 5.595 10.804 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.859 4.984 11.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.490 5.243 13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.857 3.603 12.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.316 4.195 12.537 1.00 0.00 H new ATOM 891 N HIS A 58 -1.680 5.453 6.271 1.00 0.00 N ATOM 892 CA HIS A 58 -0.665 6.492 6.241 1.00 0.00 C ATOM 893 C HIS A 58 -0.244 6.841 7.670 1.00 0.00 C ATOM 894 O HIS A 58 -1.083 7.185 8.501 1.00 0.00 O ATOM 895 CB HIS A 58 -1.156 7.709 5.454 1.00 0.00 C ATOM 896 CG HIS A 58 -0.047 8.596 4.939 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.700 9.417 5.765 1.00 0.00 N ATOM 898 CD2 HIS A 58 0.433 8.780 3.676 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.586 10.063 5.022 1.00 0.00 C ATOM 900 NE2 HIS A 58 1.419 9.668 3.728 1.00 0.00 N ATOM 0 H HIS A 58 -2.626 5.775 6.064 1.00 0.00 H new ATOM 0 HA HIS A 58 0.219 6.126 5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.754 7.366 4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.814 8.300 6.092 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.073 8.287 2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.313 10.777 5.379 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.962 10.000 2.931 1.00 0.00 H new ATOM 908 N HIS A 59 1.055 6.739 7.912 1.00 0.00 N ATOM 909 CA HIS A 59 1.597 7.039 9.226 1.00 0.00 C ATOM 910 C HIS A 59 1.245 8.477 9.610 1.00 0.00 C ATOM 911 O HIS A 59 0.309 8.709 10.374 1.00 0.00 O ATOM 912 CB HIS A 59 3.101 6.765 9.269 1.00 0.00 C ATOM 913 CG HIS A 59 3.802 7.372 10.460 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.517 8.554 10.388 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.890 6.948 11.754 1.00 0.00 C ATOM 916 CE1 HIS A 59 5.009 8.820 11.589 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.620 7.823 12.434 1.00 0.00 N ATOM 0 H HIS A 59 1.748 6.453 7.220 1.00 0.00 H new ATOM 0 HA HIS A 59 1.146 6.381 9.968 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.263 5.687 9.275 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.556 7.151 8.357 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.441 6.052 12.157 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.612 9.676 11.853 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.852 7.760 13.425 1.00 0.00 H new ATOM 925 N THR A 60 2.014 9.407 9.063 1.00 0.00 N ATOM 926 CA THR A 60 1.796 10.817 9.338 1.00 0.00 C ATOM 927 C THR A 60 0.299 11.135 9.338 1.00 0.00 C ATOM 928 O THR A 60 -0.258 11.521 10.364 1.00 0.00 O ATOM 929 CB THR A 60 2.589 11.628 8.312 1.00 0.00 C ATOM 930 OG1 THR A 60 3.951 11.342 8.622 1.00 0.00 O ATOM 931 CG2 THR A 60 2.465 13.136 8.535 1.00 0.00 C ATOM 0 H THR A 60 2.790 9.211 8.430 1.00 0.00 H new ATOM 0 HA THR A 60 2.154 11.086 10.332 1.00 0.00 H new ATOM 0 HB THR A 60 2.244 11.380 7.308 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.998 10.537 9.179 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.047 13.665 7.780 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.418 13.430 8.458 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.841 13.389 9.526 1.00 0.00 H new ATOM 939 N SER A 61 -0.310 10.961 8.174 1.00 0.00 N ATOM 940 CA SER A 61 -1.731 11.224 8.026 1.00 0.00 C ATOM 941 C SER A 61 -2.513 10.512 9.132 1.00 0.00 C ATOM 942 O SER A 61 -3.140 11.160 9.969 1.00 0.00 O ATOM 943 CB SER A 61 -2.233 10.780 6.651 1.00 0.00 C ATOM 944 OG SER A 61 -2.700 11.879 5.872 1.00 0.00 O ATOM 0 H SER A 61 0.155 10.641 7.325 1.00 0.00 H new ATOM 0 HA SER A 61 -1.890 12.299 8.111 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.429 10.274 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.038 10.056 6.776 1.00 0.00 H new ATOM 0 HG SER A 61 -2.936 11.566 4.974 1.00 0.00 H new ATOM 950 N GLY A 62 -2.450 9.189 9.099 1.00 0.00 N ATOM 951 CA GLY A 62 -3.145 8.383 10.088 1.00 0.00 C ATOM 952 C GLY A 62 -4.487 7.887 9.547 1.00 0.00 C ATOM 953 O GLY A 62 -5.282 7.306 10.285 1.00 0.00 O ATOM 0 H GLY A 62 -1.929 8.655 8.403 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.525 7.532 10.369 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.308 8.971 10.992 1.00 0.00 H new ATOM 957 N GLN A 63 -4.699 8.134 8.263 1.00 0.00 N ATOM 958 CA GLN A 63 -5.931 7.720 7.614 1.00 0.00 C ATOM 959 C GLN A 63 -5.740 6.366 6.927 1.00 0.00 C ATOM 960 O GLN A 63 -4.630 5.838 6.886 1.00 0.00 O ATOM 961 CB GLN A 63 -6.408 8.778 6.617 1.00 0.00 C ATOM 962 CG GLN A 63 -6.327 10.179 7.224 1.00 0.00 C ATOM 963 CD GLN A 63 -6.340 11.252 6.133 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.325 11.460 5.443 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.195 11.918 6.015 1.00 0.00 N ATOM 0 H GLN A 63 -4.038 8.616 7.654 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.702 7.613 8.377 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.799 8.733 5.714 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.435 8.566 6.319 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.166 10.334 7.902 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.417 10.270 7.817 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.409 11.693 6.625 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.103 12.654 5.314 1.00 0.00 H new ATOM 974 N GLU A 64 -6.840 5.842 6.406 1.00 0.00 N ATOM 975 CA GLU A 64 -6.808 4.560 5.723 1.00 0.00 C ATOM 976 C GLU A 64 -7.609 4.632 4.421 1.00 0.00 C ATOM 977 O GLU A 64 -8.794 4.960 4.435 1.00 0.00 O ATOM 978 CB GLU A 64 -7.331 3.444 6.628 1.00 0.00 C ATOM 979 CG GLU A 64 -6.410 3.237 7.832 1.00 0.00 C ATOM 980 CD GLU A 64 -7.083 2.364 8.894 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.750 1.388 8.487 1.00 0.00 O ATOM 982 OE2 GLU A 64 -6.915 2.693 10.088 1.00 0.00 O ATOM 0 H GLU A 64 -7.759 6.282 6.443 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.772 4.327 5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.335 3.691 6.972 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.407 2.517 6.060 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.481 2.769 7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.147 4.203 8.263 1.00 0.00 H new ATOM 989 N GLY A 65 -6.930 4.318 3.328 1.00 0.00 N ATOM 990 CA GLY A 65 -7.563 4.343 2.021 1.00 0.00 C ATOM 991 C GLY A 65 -6.938 3.303 1.089 1.00 0.00 C ATOM 992 O GLY A 65 -5.979 2.628 1.460 1.00 0.00 O ATOM 0 H GLY A 65 -5.947 4.045 3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.630 4.148 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.462 5.336 1.583 1.00 0.00 H new ATOM 996 N LEU A 66 -7.507 3.206 -0.104 1.00 0.00 N ATOM 997 CA LEU A 66 -7.017 2.259 -1.092 1.00 0.00 C ATOM 998 C LEU A 66 -5.774 2.836 -1.772 1.00 0.00 C ATOM 999 O LEU A 66 -5.623 4.053 -1.870 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.132 1.879 -2.068 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.201 0.928 -1.528 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.364 0.793 -2.514 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.595 -0.430 -1.168 1.00 0.00 C ATOM 0 H LEU A 66 -8.302 3.767 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.715 1.328 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.623 2.793 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.678 1.422 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.605 1.354 -0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.110 0.111 -2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.817 1.771 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.994 0.401 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.376 -1.087 -0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.147 -0.876 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.829 -0.296 -0.404 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.915 1.935 -2.225 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.689 2.339 -2.893 1.00 0.00 C ATOM 1017 C LEU A 67 -3.447 1.428 -4.098 1.00 0.00 C ATOM 1018 O LEU A 67 -3.766 0.241 -4.058 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.524 2.370 -1.902 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.721 3.672 -1.851 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.799 3.700 -0.630 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.953 3.893 -3.155 1.00 0.00 C ATOM 0 H LEU A 67 -5.043 0.926 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.780 3.356 -3.274 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.916 2.169 -0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.843 1.555 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.420 4.501 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.240 4.636 -0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.396 3.622 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.103 2.862 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.391 4.825 -3.093 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.264 3.064 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.656 3.948 -3.986 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.885 2.020 -5.142 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.596 1.277 -6.357 1.00 0.00 C ATOM 1036 C ALA A 68 -1.426 0.325 -6.102 1.00 0.00 C ATOM 1037 O ALA A 68 -0.386 0.737 -5.589 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.314 2.255 -7.499 1.00 0.00 C ATOM 0 H ALA A 68 -2.622 3.005 -5.172 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.454 0.673 -6.650 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.097 1.698 -8.410 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.187 2.888 -7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.457 2.877 -7.242 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.634 -0.930 -6.471 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.609 -1.944 -6.289 1.00 0.00 C ATOM 1046 C ALA A 69 0.564 -1.652 -7.227 1.00 0.00 C ATOM 1047 O ALA A 69 1.681 -2.110 -6.992 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.213 -3.330 -6.524 1.00 0.00 C ATOM 0 H ALA A 69 -2.498 -1.268 -6.895 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.227 -1.924 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.444 -4.090 -6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.021 -3.500 -5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.605 -3.389 -7.539 1.00 0.00 H new ATOM 1054 N GLY A 70 0.270 -0.892 -8.272 1.00 0.00 N ATOM 1055 CA GLY A 70 1.286 -0.533 -9.247 1.00 0.00 C ATOM 1056 C GLY A 70 1.956 0.792 -8.878 1.00 0.00 C ATOM 1057 O GLY A 70 2.920 1.204 -9.522 1.00 0.00 O ATOM 0 H GLY A 70 -0.658 -0.515 -8.465 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.037 -1.321 -9.302 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.834 -0.453 -10.236 1.00 0.00 H new ATOM 1061 N ALA A 71 1.420 1.421 -7.843 1.00 0.00 N ATOM 1062 CA ALA A 71 1.955 2.691 -7.381 1.00 0.00 C ATOM 1063 C ALA A 71 2.600 2.498 -6.007 1.00 0.00 C ATOM 1064 O ALA A 71 2.748 3.454 -5.247 1.00 0.00 O ATOM 1065 CB ALA A 71 0.839 3.738 -7.359 1.00 0.00 C ATOM 0 H ALA A 71 0.621 1.076 -7.311 1.00 0.00 H new ATOM 0 HA ALA A 71 2.727 3.052 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.240 4.690 -7.012 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.434 3.859 -8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.047 3.411 -6.685 1.00 0.00 H new ATOM 1071 N LEU A 72 2.967 1.255 -5.730 1.00 0.00 N ATOM 1072 CA LEU A 72 3.592 0.925 -4.461 1.00 0.00 C ATOM 1073 C LEU A 72 4.904 0.182 -4.722 1.00 0.00 C ATOM 1074 O LEU A 72 5.054 -0.478 -5.749 1.00 0.00 O ATOM 1075 CB LEU A 72 2.618 0.156 -3.567 1.00 0.00 C ATOM 1076 CG LEU A 72 1.370 0.921 -3.120 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.241 -0.041 -2.748 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.699 1.888 -1.981 1.00 0.00 C ATOM 0 H LEU A 72 2.843 0.465 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 72 3.842 1.833 -3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.299 -0.741 -4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.155 -0.174 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 72 1.018 1.520 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.634 0.529 -2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.016 -0.653 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.566 -0.686 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.795 2.419 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.090 1.329 -1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.447 2.606 -2.318 1.00 0.00 H new ATOM 1090 N ARG A 73 5.821 0.315 -3.775 1.00 0.00 N ATOM 1091 CA ARG A 73 7.115 -0.335 -3.890 1.00 0.00 C ATOM 1092 C ARG A 73 7.610 -0.781 -2.512 1.00 0.00 C ATOM 1093 O ARG A 73 7.017 -0.431 -1.493 1.00 0.00 O ATOM 1094 CB ARG A 73 8.149 0.602 -4.516 1.00 0.00 C ATOM 1095 CG ARG A 73 8.341 1.857 -3.662 1.00 0.00 C ATOM 1096 CD ARG A 73 9.739 1.888 -3.040 1.00 0.00 C ATOM 1097 NE ARG A 73 10.208 3.287 -2.919 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.258 3.665 -2.179 1.00 0.00 C ATOM 1099 NH1 ARG A 73 11.956 2.753 -1.489 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.612 4.957 -2.128 1.00 0.00 N ATOM 0 H ARG A 73 5.693 0.863 -2.925 1.00 0.00 H new ATOM 0 HA ARG A 73 6.992 -1.205 -4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.100 0.081 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.828 0.886 -5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.192 2.745 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.588 1.884 -2.874 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.720 1.416 -2.058 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.433 1.315 -3.655 1.00 0.00 H new ATOM 0 HE ARG A 73 9.700 4.008 -3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 73 11.688 1.770 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 73 12.756 3.042 -0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.081 5.652 -2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.412 5.245 -1.564 1.00 0.00 H new ATOM 1114 N GLU A 74 8.691 -1.546 -2.526 1.00 0.00 N ATOM 1115 CA GLU A 74 9.272 -2.043 -1.290 1.00 0.00 C ATOM 1116 C GLU A 74 10.296 -1.046 -0.746 1.00 0.00 C ATOM 1117 O GLU A 74 11.327 -0.805 -1.373 1.00 0.00 O ATOM 1118 CB GLU A 74 9.904 -3.421 -1.497 1.00 0.00 C ATOM 1119 CG GLU A 74 9.738 -4.293 -0.251 1.00 0.00 C ATOM 1120 CD GLU A 74 10.773 -5.420 -0.229 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.944 -5.109 0.080 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.370 -6.567 -0.520 1.00 0.00 O ATOM 0 H GLU A 74 9.180 -1.834 -3.373 1.00 0.00 H new ATOM 0 HA GLU A 74 8.475 -2.152 -0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.442 -3.912 -2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.963 -3.308 -1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.844 -3.679 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.734 -4.716 -0.230 1.00 0.00 H new ATOM 1129 N ARG A 75 9.977 -0.492 0.415 1.00 0.00 N ATOM 1130 CA ARG A 75 10.857 0.474 1.050 1.00 0.00 C ATOM 1131 C ARG A 75 12.278 -0.086 1.147 1.00 0.00 C ATOM 1132 O ARG A 75 13.227 0.531 0.666 1.00 0.00 O ATOM 1133 CB ARG A 75 10.361 0.832 2.452 1.00 0.00 C ATOM 1134 CG ARG A 75 11.113 2.043 3.007 1.00 0.00 C ATOM 1135 CD ARG A 75 10.761 2.281 4.477 1.00 0.00 C ATOM 1136 NE ARG A 75 11.743 3.203 5.090 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.872 3.393 6.410 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.081 2.728 7.264 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.791 4.250 6.877 1.00 0.00 N ATOM 0 H ARG A 75 9.121 -0.694 0.932 1.00 0.00 H new ATOM 0 HA ARG A 75 10.859 1.375 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.293 1.046 2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.495 -0.020 3.118 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.187 1.885 2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 75 10.865 2.929 2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.758 2.700 4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.754 1.333 5.016 1.00 0.00 H new ATOM 0 HE ARG A 75 12.360 3.726 4.469 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.381 2.077 6.909 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.180 2.873 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.392 4.757 6.227 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.889 4.395 7.882 1.00 0.00 H new