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 160:sc= 0.394 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.0333 K(o=0.36,f=2.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0106 X(o=-0.011,f=-0.037) USER MOD Single : A 20 CYS SG : rot -132:sc= 0.246 USER MOD Single : A 22 THR OG1 : rot 179:sc= 1.79 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 8:sc= 0.283 USER MOD Single : A 26 HIS : no HE2:sc= -3.43! C(o=-3.4!,f=-4.1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0169 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= -5.14! C(o=-5.1!,f=-11!) USER MOD Single : A 59 HIS : no HD1:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.779 -8.783 -1.197 1.00 0.00 N ATOM 184 CA TRP A 14 3.106 -8.276 0.125 1.00 0.00 C ATOM 185 C TRP A 14 2.021 -8.749 1.095 1.00 0.00 C ATOM 186 O TRP A 14 0.916 -9.093 0.677 1.00 0.00 O ATOM 187 CB TRP A 14 3.267 -6.754 0.105 1.00 0.00 C ATOM 188 CG TRP A 14 4.439 -6.264 -0.747 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.715 -6.670 -0.707 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.391 -5.252 -1.775 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.490 -5.997 -1.630 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.659 -5.107 -2.300 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.311 -4.484 -2.246 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.967 -4.202 -3.322 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.635 -3.584 -3.268 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.907 -3.426 -3.807 1.00 0.00 C ATOM 0 HA TRP A 14 4.067 -8.666 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.347 -6.306 -0.270 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.401 -6.400 1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.090 -7.429 -0.037 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.489 -6.129 -1.791 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.311 -4.581 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.968 -4.107 -3.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.841 -2.969 -3.666 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.077 -2.708 -4.596 1.00 0.00 H new ATOM 207 N ALA A 15 2.374 -8.752 2.372 1.00 0.00 N ATOM 208 CA ALA A 15 1.444 -9.177 3.404 1.00 0.00 C ATOM 209 C ALA A 15 1.033 -7.967 4.245 1.00 0.00 C ATOM 210 O ALA A 15 1.580 -6.878 4.080 1.00 0.00 O ATOM 211 CB ALA A 15 2.087 -10.281 4.247 1.00 0.00 C ATOM 0 H ALA A 15 3.291 -8.467 2.715 1.00 0.00 H new ATOM 0 HA ALA A 15 0.540 -9.591 2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.390 -10.600 5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.334 -11.129 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.996 -9.901 4.712 1.00 0.00 H new ATOM 217 N PRO A 16 0.048 -8.205 5.152 1.00 0.00 N ATOM 218 CA PRO A 16 -0.443 -7.147 6.018 1.00 0.00 C ATOM 219 C PRO A 16 0.559 -6.844 7.135 1.00 0.00 C ATOM 220 O PRO A 16 0.857 -7.708 7.957 1.00 0.00 O ATOM 221 CB PRO A 16 -1.778 -7.653 6.539 1.00 0.00 C ATOM 222 CG PRO A 16 -1.769 -9.156 6.318 1.00 0.00 C ATOM 223 CD PRO A 16 -0.623 -9.482 5.375 1.00 0.00 C ATOM 0 HA PRO A 16 -0.568 -6.199 5.495 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.901 -7.414 7.595 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.607 -7.185 6.008 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.644 -9.680 7.265 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.718 -9.485 5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.055 -10.214 5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.988 -9.906 4.440 1.00 0.00 H new ATOM 231 N GLY A 17 1.051 -5.614 7.127 1.00 0.00 N ATOM 232 CA GLY A 17 2.012 -5.186 8.129 1.00 0.00 C ATOM 233 C GLY A 17 3.345 -4.803 7.481 1.00 0.00 C ATOM 234 O GLY A 17 4.295 -4.444 8.175 1.00 0.00 O ATOM 0 H GLY A 17 0.802 -4.900 6.442 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.613 -4.334 8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.171 -5.987 8.851 1.00 0.00 H new ATOM 238 N THR A 18 3.371 -4.893 6.160 1.00 0.00 N ATOM 239 CA THR A 18 4.572 -4.561 5.411 1.00 0.00 C ATOM 240 C THR A 18 4.566 -3.081 5.025 1.00 0.00 C ATOM 241 O THR A 18 3.536 -2.545 4.618 1.00 0.00 O ATOM 242 CB THR A 18 4.655 -5.503 4.208 1.00 0.00 C ATOM 243 OG1 THR A 18 4.967 -6.770 4.781 1.00 0.00 O ATOM 244 CG2 THR A 18 5.852 -5.196 3.306 1.00 0.00 C ATOM 0 H THR A 18 2.580 -5.191 5.589 1.00 0.00 H new ATOM 0 HA THR A 18 5.468 -4.704 6.015 1.00 0.00 H new ATOM 0 HB THR A 18 3.736 -5.432 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.038 -7.442 4.071 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.864 -5.893 2.468 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.771 -4.176 2.929 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.774 -5.300 3.878 1.00 0.00 H new ATOM 252 N GLN A 19 5.729 -2.461 5.165 1.00 0.00 N ATOM 253 CA GLN A 19 5.871 -1.053 4.835 1.00 0.00 C ATOM 254 C GLN A 19 6.126 -0.882 3.336 1.00 0.00 C ATOM 255 O GLN A 19 7.152 -1.326 2.823 1.00 0.00 O ATOM 256 CB GLN A 19 6.987 -0.407 5.658 1.00 0.00 C ATOM 257 CG GLN A 19 6.599 -0.321 7.136 1.00 0.00 C ATOM 258 CD GLN A 19 7.709 0.338 7.957 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.872 -0.022 7.878 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.287 1.321 8.747 1.00 0.00 N ATOM 0 H GLN A 19 6.581 -2.908 5.502 1.00 0.00 H new ATOM 0 HA GLN A 19 4.939 -0.546 5.085 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.904 -0.987 5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.195 0.592 5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.676 0.250 7.241 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.401 -1.321 7.522 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.299 1.572 8.765 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.952 1.824 9.335 1.00 0.00 H new ATOM 269 N CYS A 20 5.175 -0.237 2.677 1.00 0.00 N ATOM 270 CA CYS A 20 5.284 -0.001 1.247 1.00 0.00 C ATOM 271 C CYS A 20 5.487 1.498 1.021 1.00 0.00 C ATOM 272 O CYS A 20 4.987 2.319 1.789 1.00 0.00 O ATOM 273 CB CYS A 20 4.064 -0.532 0.492 1.00 0.00 C ATOM 274 SG CYS A 20 3.895 -2.334 0.763 1.00 0.00 S ATOM 0 H CYS A 20 4.326 0.130 3.106 1.00 0.00 H new ATOM 0 HA CYS A 20 6.141 -0.546 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.164 -0.019 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.166 -0.324 -0.573 1.00 0.00 H new ATOM 0 HG CYS A 20 3.697 -2.927 -0.376 1.00 0.00 H new ATOM 280 N ILE A 21 6.222 1.811 -0.036 1.00 0.00 N ATOM 281 CA ILE A 21 6.497 3.197 -0.373 1.00 0.00 C ATOM 282 C ILE A 21 5.828 3.537 -1.706 1.00 0.00 C ATOM 283 O ILE A 21 5.662 2.667 -2.561 1.00 0.00 O ATOM 284 CB ILE A 21 8.004 3.464 -0.356 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.676 2.736 0.810 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.295 4.966 -0.339 1.00 0.00 C ATOM 287 CD1 ILE A 21 7.931 2.995 2.121 1.00 0.00 C ATOM 0 H ILE A 21 6.636 1.128 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 21 6.070 3.862 0.377 1.00 0.00 H new ATOM 0 HB ILE A 21 8.432 3.064 -1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.702 1.665 0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.710 3.068 0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.373 5.128 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.868 5.429 -1.229 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.851 5.413 0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.429 2.466 2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.928 4.064 2.332 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.904 2.639 2.033 1.00 0.00 H new ATOM 299 N THR A 22 5.460 4.802 -1.842 1.00 0.00 N ATOM 300 CA THR A 22 4.812 5.267 -3.056 1.00 0.00 C ATOM 301 C THR A 22 5.852 5.544 -4.144 1.00 0.00 C ATOM 302 O THR A 22 6.968 5.968 -3.847 1.00 0.00 O ATOM 303 CB THR A 22 3.964 6.490 -2.701 1.00 0.00 C ATOM 304 OG1 THR A 22 4.884 7.382 -2.078 1.00 0.00 O ATOM 305 CG2 THR A 22 2.935 6.192 -1.609 1.00 0.00 C ATOM 0 H THR A 22 5.598 5.520 -1.131 1.00 0.00 H new ATOM 0 HA THR A 22 4.152 4.504 -3.468 1.00 0.00 H new ATOM 0 HB THR A 22 3.452 6.848 -3.594 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.423 8.212 -1.838 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.360 7.093 -1.395 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.262 5.404 -1.948 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.448 5.866 -0.704 1.00 0.00 H new ATOM 313 N LYS A 23 5.450 5.292 -5.381 1.00 0.00 N ATOM 314 CA LYS A 23 6.333 5.509 -6.514 1.00 0.00 C ATOM 315 C LYS A 23 6.202 6.958 -6.988 1.00 0.00 C ATOM 316 O LYS A 23 7.133 7.510 -7.572 1.00 0.00 O ATOM 317 CB LYS A 23 6.062 4.476 -7.610 1.00 0.00 C ATOM 318 CG LYS A 23 6.645 3.112 -7.235 1.00 0.00 C ATOM 319 CD LYS A 23 7.235 2.412 -8.461 1.00 0.00 C ATOM 320 CE LYS A 23 6.128 1.879 -9.372 1.00 0.00 C ATOM 321 NZ LYS A 23 5.989 0.414 -9.215 1.00 0.00 N ATOM 0 H LYS A 23 4.524 4.939 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 23 7.372 5.363 -6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.988 4.384 -7.771 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.497 4.815 -8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.418 3.239 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.867 2.488 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.863 3.109 -9.015 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.876 1.590 -8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.184 2.368 -9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.356 2.120 -10.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.233 0.068 -9.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.886 -0.049 -9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.750 0.192 -8.228 1.00 0.00 H new ATOM 335 N CYS A 24 5.038 7.532 -6.718 1.00 0.00 N ATOM 336 CA CYS A 24 4.773 8.905 -7.110 1.00 0.00 C ATOM 337 C CYS A 24 3.980 9.580 -5.989 1.00 0.00 C ATOM 338 O CYS A 24 3.665 8.950 -4.981 1.00 0.00 O ATOM 339 CB CYS A 24 4.041 8.980 -8.451 1.00 0.00 C ATOM 340 SG CYS A 24 5.169 8.491 -9.807 1.00 0.00 S ATOM 0 H CYS A 24 4.269 7.071 -6.233 1.00 0.00 H new ATOM 0 HA CYS A 24 5.716 9.432 -7.256 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.170 8.324 -8.437 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.675 9.993 -8.619 1.00 0.00 H new ATOM 0 HG CYS A 24 6.277 8.032 -9.305 1.00 0.00 H new ATOM 346 N GLU A 25 3.681 10.853 -6.202 1.00 0.00 N ATOM 347 CA GLU A 25 2.930 11.620 -5.222 1.00 0.00 C ATOM 348 C GLU A 25 1.491 11.825 -5.698 1.00 0.00 C ATOM 349 O GLU A 25 1.255 12.104 -6.873 1.00 0.00 O ATOM 350 CB GLU A 25 3.610 12.961 -4.938 1.00 0.00 C ATOM 351 CG GLU A 25 3.613 13.849 -6.184 1.00 0.00 C ATOM 352 CD GLU A 25 5.029 14.325 -6.515 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.790 14.558 -5.550 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.319 14.445 -7.724 1.00 0.00 O ATOM 0 H GLU A 25 3.945 11.373 -7.039 1.00 0.00 H new ATOM 0 HA GLU A 25 2.906 11.057 -4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.092 13.470 -4.125 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.634 12.790 -4.606 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.204 13.296 -7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.964 14.710 -6.023 1.00 0.00 H new ATOM 361 N HIS A 26 0.565 11.679 -4.761 1.00 0.00 N ATOM 362 CA HIS A 26 -0.845 11.845 -5.070 1.00 0.00 C ATOM 363 C HIS A 26 -1.447 12.916 -4.159 1.00 0.00 C ATOM 364 O HIS A 26 -1.670 12.675 -2.974 1.00 0.00 O ATOM 365 CB HIS A 26 -1.582 10.507 -4.980 1.00 0.00 C ATOM 366 CG HIS A 26 -2.652 10.323 -6.030 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.518 10.790 -7.326 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.873 9.719 -5.962 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.615 10.476 -7.999 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.454 9.813 -7.151 1.00 0.00 N ATOM 0 H HIS A 26 0.764 11.448 -3.788 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.958 12.187 -6.099 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.857 9.698 -5.069 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.037 10.420 -3.993 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.712 11.291 -7.699 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.295 9.245 -5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.811 10.704 -9.036 1.00 0.00 H new ATOM 378 N THR A 27 -1.694 14.077 -4.747 1.00 0.00 N ATOM 379 CA THR A 27 -2.266 15.187 -4.003 1.00 0.00 C ATOM 380 C THR A 27 -3.791 15.178 -4.123 1.00 0.00 C ATOM 381 O THR A 27 -4.491 15.623 -3.214 1.00 0.00 O ATOM 382 CB THR A 27 -1.624 16.479 -4.512 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.308 16.749 -5.733 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.167 16.281 -4.937 1.00 0.00 C ATOM 0 H THR A 27 -1.509 14.274 -5.731 1.00 0.00 H new ATOM 0 HA THR A 27 -2.054 15.100 -2.937 1.00 0.00 H new ATOM 0 HB THR A 27 -1.675 17.241 -3.734 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.955 17.572 -6.130 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.241 17.228 -5.290 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.416 15.930 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.119 15.544 -5.739 1.00 0.00 H new ATOM 392 N ARG A 28 -4.262 14.667 -5.251 1.00 0.00 N ATOM 393 CA ARG A 28 -5.692 14.595 -5.501 1.00 0.00 C ATOM 394 C ARG A 28 -6.083 13.184 -5.943 1.00 0.00 C ATOM 395 O ARG A 28 -6.064 12.875 -7.134 1.00 0.00 O ATOM 396 CB ARG A 28 -6.113 15.595 -6.579 1.00 0.00 C ATOM 397 CG ARG A 28 -5.859 17.033 -6.123 1.00 0.00 C ATOM 398 CD ARG A 28 -7.173 17.804 -5.979 1.00 0.00 C ATOM 399 NE ARG A 28 -7.088 18.741 -4.836 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.088 19.544 -4.448 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.254 19.529 -5.107 1.00 0.00 N ATOM 402 NH2 ARG A 28 -7.921 20.363 -3.400 1.00 0.00 N ATOM 0 H ARG A 28 -3.679 14.299 -6.002 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.204 14.843 -4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.561 15.398 -7.498 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.171 15.464 -6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.330 17.028 -5.170 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.214 17.538 -6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.384 18.354 -6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.998 17.108 -5.828 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.214 18.778 -4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.381 18.906 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.015 20.140 -4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.033 20.375 -2.898 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.682 20.974 -3.104 1.00 0.00 H new ATOM 416 N PRO A 29 -6.437 12.343 -4.935 1.00 0.00 N ATOM 417 CA PRO A 29 -6.831 10.971 -5.208 1.00 0.00 C ATOM 418 C PRO A 29 -8.242 10.914 -5.797 1.00 0.00 C ATOM 419 O PRO A 29 -8.926 11.933 -5.881 1.00 0.00 O ATOM 420 CB PRO A 29 -6.716 10.255 -3.872 1.00 0.00 C ATOM 421 CG PRO A 29 -6.712 11.346 -2.813 1.00 0.00 C ATOM 422 CD PRO A 29 -6.470 12.674 -3.513 1.00 0.00 C ATOM 0 HA PRO A 29 -6.199 10.493 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.550 9.569 -3.723 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.803 9.661 -3.824 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.662 11.363 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.934 11.157 -2.073 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.262 13.389 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.533 13.127 -3.190 1.00 0.00 H new ATOM 430 N LYS A 30 -8.636 9.712 -6.191 1.00 0.00 N ATOM 431 CA LYS A 30 -9.953 9.508 -6.771 1.00 0.00 C ATOM 432 C LYS A 30 -11.021 9.901 -5.749 1.00 0.00 C ATOM 433 O LYS A 30 -10.703 10.213 -4.602 1.00 0.00 O ATOM 434 CB LYS A 30 -10.094 8.075 -7.288 1.00 0.00 C ATOM 435 CG LYS A 30 -10.175 8.050 -8.816 1.00 0.00 C ATOM 436 CD LYS A 30 -10.370 6.622 -9.331 1.00 0.00 C ATOM 437 CE LYS A 30 -11.199 6.612 -10.617 1.00 0.00 C ATOM 438 NZ LYS A 30 -10.471 5.909 -11.697 1.00 0.00 N ATOM 0 H LYS A 30 -8.066 8.869 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.091 10.151 -7.640 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.244 7.479 -6.955 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.989 7.618 -6.865 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.001 8.677 -9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.263 8.472 -9.239 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.399 6.163 -9.516 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.867 6.021 -8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.156 6.122 -10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.418 7.635 -10.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.047 5.911 -12.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.569 6.394 -11.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.284 4.928 -11.408 1.00 0.00 H new ATOM 452 N PRO A 31 -12.299 9.872 -6.213 1.00 0.00 N ATOM 453 CA PRO A 31 -13.416 10.222 -5.352 1.00 0.00 C ATOM 454 C PRO A 31 -13.715 9.097 -4.359 1.00 0.00 C ATOM 455 O PRO A 31 -14.488 8.189 -4.659 1.00 0.00 O ATOM 456 CB PRO A 31 -14.571 10.500 -6.300 1.00 0.00 C ATOM 457 CG PRO A 31 -14.193 9.849 -7.621 1.00 0.00 C ATOM 458 CD PRO A 31 -12.713 9.508 -7.565 1.00 0.00 C ATOM 0 HA PRO A 31 -13.211 11.093 -4.729 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.502 10.086 -5.913 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.726 11.572 -6.423 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.786 8.950 -7.787 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.398 10.524 -8.452 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.543 8.449 -7.759 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.150 10.064 -8.315 1.00 0.00 H new ATOM 466 N GLY A 32 -13.088 9.196 -3.196 1.00 0.00 N ATOM 467 CA GLY A 32 -13.278 8.198 -2.157 1.00 0.00 C ATOM 468 C GLY A 32 -11.979 7.437 -1.884 1.00 0.00 C ATOM 469 O GLY A 32 -12.007 6.315 -1.381 1.00 0.00 O ATOM 0 H GLY A 32 -12.448 9.952 -2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.620 8.681 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.057 7.498 -2.458 1.00 0.00 H new ATOM 473 N GLU A 33 -10.871 8.078 -2.227 1.00 0.00 N ATOM 474 CA GLU A 33 -9.565 7.476 -2.026 1.00 0.00 C ATOM 475 C GLU A 33 -8.738 8.315 -1.049 1.00 0.00 C ATOM 476 O GLU A 33 -9.184 9.369 -0.600 1.00 0.00 O ATOM 477 CB GLU A 33 -8.830 7.302 -3.356 1.00 0.00 C ATOM 478 CG GLU A 33 -9.285 6.027 -4.071 1.00 0.00 C ATOM 479 CD GLU A 33 -8.511 5.825 -5.376 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.324 6.216 -5.398 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.125 5.285 -6.321 1.00 0.00 O ATOM 0 H GLU A 33 -10.852 9.009 -2.643 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.707 6.485 -1.595 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.015 8.167 -3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.755 7.260 -3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.136 5.167 -3.418 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.353 6.085 -4.282 1.00 0.00 H new ATOM 488 N LEU A 34 -7.549 7.814 -0.748 1.00 0.00 N ATOM 489 CA LEU A 34 -6.656 8.504 0.167 1.00 0.00 C ATOM 490 C LEU A 34 -5.602 9.270 -0.635 1.00 0.00 C ATOM 491 O LEU A 34 -5.326 8.932 -1.785 1.00 0.00 O ATOM 492 CB LEU A 34 -6.064 7.523 1.180 1.00 0.00 C ATOM 493 CG LEU A 34 -4.729 7.930 1.808 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.943 8.899 2.971 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.923 6.699 2.228 1.00 0.00 C ATOM 0 H LEU A 34 -7.183 6.938 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.207 9.239 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.789 7.376 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.933 6.559 0.688 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.143 8.457 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.979 9.172 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.447 9.796 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.557 8.421 3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.979 7.016 2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.492 6.124 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.723 6.079 1.354 1.00 0.00 H new ATOM 507 N ALA A 35 -5.043 10.288 0.003 1.00 0.00 N ATOM 508 CA ALA A 35 -4.026 11.105 -0.637 1.00 0.00 C ATOM 509 C ALA A 35 -2.679 10.862 0.047 1.00 0.00 C ATOM 510 O ALA A 35 -2.627 10.587 1.245 1.00 0.00 O ATOM 511 CB ALA A 35 -4.447 12.575 -0.590 1.00 0.00 C ATOM 0 H ALA A 35 -5.275 10.566 0.957 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.918 10.831 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.684 13.188 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.395 12.699 -1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.563 12.887 0.448 1.00 0.00 H new ATOM 517 N PHE A 36 -1.622 10.973 -0.744 1.00 0.00 N ATOM 518 CA PHE A 36 -0.278 10.769 -0.230 1.00 0.00 C ATOM 519 C PHE A 36 0.763 11.418 -1.144 1.00 0.00 C ATOM 520 O PHE A 36 0.451 11.805 -2.269 1.00 0.00 O ATOM 521 CB PHE A 36 -0.037 9.259 -0.193 1.00 0.00 C ATOM 522 CG PHE A 36 -0.282 8.557 -1.530 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.732 8.432 -2.428 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.513 8.059 -1.822 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.505 7.781 -3.669 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.740 7.408 -3.063 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.726 7.283 -3.961 1.00 0.00 C ATOM 0 H PHE A 36 -1.669 11.202 -1.737 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.186 11.220 0.758 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.990 9.073 0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.686 8.816 0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.710 8.828 -2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.318 8.159 -1.110 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.310 7.681 -4.381 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.718 7.012 -3.294 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.899 6.788 -4.905 1.00 0.00 H new ATOM 537 N ARG A 37 1.979 11.517 -0.627 1.00 0.00 N ATOM 538 CA ARG A 37 3.068 12.112 -1.383 1.00 0.00 C ATOM 539 C ARG A 37 4.045 11.030 -1.847 1.00 0.00 C ATOM 540 O ARG A 37 3.812 9.842 -1.627 1.00 0.00 O ATOM 541 CB ARG A 37 3.822 13.144 -0.542 1.00 0.00 C ATOM 542 CG ARG A 37 2.994 14.418 -0.365 1.00 0.00 C ATOM 543 CD ARG A 37 3.339 15.450 -1.440 1.00 0.00 C ATOM 544 NE ARG A 37 2.320 16.524 -1.456 1.00 0.00 N ATOM 545 CZ ARG A 37 2.316 17.542 -2.327 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.275 17.632 -3.258 1.00 0.00 N ATOM 547 NH2 ARG A 37 1.351 18.471 -2.267 1.00 0.00 N ATOM 0 H ARG A 37 2.234 11.195 0.307 1.00 0.00 H new ATOM 0 HA ARG A 37 2.636 12.612 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.057 12.721 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.770 13.386 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.932 14.176 -0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.178 14.841 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.324 15.875 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.387 14.968 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 37 1.575 16.487 -0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.009 16.925 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.271 18.407 -3.921 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.620 18.402 -1.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.347 19.246 -2.930 1.00 0.00 H new ATOM 561 N LYS A 38 5.118 11.479 -2.481 1.00 0.00 N ATOM 562 CA LYS A 38 6.132 10.564 -2.978 1.00 0.00 C ATOM 563 C LYS A 38 7.063 10.169 -1.831 1.00 0.00 C ATOM 564 O LYS A 38 7.615 11.032 -1.149 1.00 0.00 O ATOM 565 CB LYS A 38 6.859 11.172 -4.179 1.00 0.00 C ATOM 566 CG LYS A 38 7.809 10.156 -4.816 1.00 0.00 C ATOM 567 CD LYS A 38 8.848 10.853 -5.696 1.00 0.00 C ATOM 568 CE LYS A 38 9.397 9.898 -6.758 1.00 0.00 C ATOM 569 NZ LYS A 38 10.654 10.429 -7.333 1.00 0.00 N ATOM 0 H LYS A 38 5.308 12.465 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 38 5.671 9.647 -3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.131 11.508 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.420 12.051 -3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.312 9.585 -4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.239 9.445 -5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.398 11.720 -6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.665 11.222 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.578 8.918 -6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.659 9.760 -7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.013 9.769 -8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.471 11.354 -7.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.362 10.538 -6.579 1.00 0.00 H new ATOM 583 N GLY A 39 7.209 8.864 -1.652 1.00 0.00 N ATOM 584 CA GLY A 39 8.064 8.344 -0.599 1.00 0.00 C ATOM 585 C GLY A 39 7.341 8.353 0.750 1.00 0.00 C ATOM 586 O GLY A 39 7.894 8.803 1.752 1.00 0.00 O ATOM 0 H GLY A 39 6.749 8.151 -2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.371 7.327 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.972 8.944 -0.533 1.00 0.00 H new ATOM 590 N ASP A 40 6.115 7.852 0.730 1.00 0.00 N ATOM 591 CA ASP A 40 5.310 7.797 1.939 1.00 0.00 C ATOM 592 C ASP A 40 5.329 6.371 2.495 1.00 0.00 C ATOM 593 O ASP A 40 5.276 5.405 1.736 1.00 0.00 O ATOM 594 CB ASP A 40 3.855 8.172 1.649 1.00 0.00 C ATOM 595 CG ASP A 40 2.831 7.592 2.627 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.155 7.559 3.834 1.00 0.00 O ATOM 597 OD2 ASP A 40 1.748 7.196 2.146 1.00 0.00 O ATOM 0 H ASP A 40 5.659 7.481 -0.104 1.00 0.00 H new ATOM 0 HA ASP A 40 5.729 8.503 2.656 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.767 9.258 1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.603 7.838 0.642 1.00 0.00 H new ATOM 602 N VAL A 41 5.405 6.286 3.814 1.00 0.00 N ATOM 603 CA VAL A 41 5.432 4.995 4.481 1.00 0.00 C ATOM 604 C VAL A 41 4.012 4.614 4.903 1.00 0.00 C ATOM 605 O VAL A 41 3.370 5.341 5.661 1.00 0.00 O ATOM 606 CB VAL A 41 6.415 5.031 5.652 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.217 3.824 6.572 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.860 5.109 5.154 1.00 0.00 C ATOM 0 H VAL A 41 5.449 7.090 4.440 1.00 0.00 H new ATOM 0 HA VAL A 41 5.787 4.221 3.801 1.00 0.00 H new ATOM 0 HB VAL A 41 6.211 5.931 6.232 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.928 3.874 7.396 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.202 3.831 6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.380 2.906 6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.538 5.133 6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.081 4.236 4.540 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.992 6.013 4.560 1.00 0.00 H new ATOM 618 N VAL A 42 3.563 3.476 4.396 1.00 0.00 N ATOM 619 CA VAL A 42 2.230 2.990 4.711 1.00 0.00 C ATOM 620 C VAL A 42 2.316 1.527 5.150 1.00 0.00 C ATOM 621 O VAL A 42 3.267 0.827 4.807 1.00 0.00 O ATOM 622 CB VAL A 42 1.299 3.202 3.515 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.166 4.689 3.181 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.779 2.407 2.299 1.00 0.00 C ATOM 0 H VAL A 42 4.099 2.876 3.769 1.00 0.00 H new ATOM 0 HA VAL A 42 1.804 3.554 5.541 1.00 0.00 H new ATOM 0 HB VAL A 42 0.311 2.831 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.499 4.812 2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.757 5.220 4.041 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.147 5.096 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.100 2.575 1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.782 2.734 2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.798 1.345 2.543 1.00 0.00 H new ATOM 634 N THR A 43 1.309 1.108 5.903 1.00 0.00 N ATOM 635 CA THR A 43 1.259 -0.259 6.393 1.00 0.00 C ATOM 636 C THR A 43 0.092 -1.012 5.752 1.00 0.00 C ATOM 637 O THR A 43 -1.052 -0.567 5.822 1.00 0.00 O ATOM 638 CB THR A 43 1.187 -0.212 7.920 1.00 0.00 C ATOM 639 OG1 THR A 43 2.471 0.264 8.314 1.00 0.00 O ATOM 640 CG2 THR A 43 1.098 -1.605 8.546 1.00 0.00 C ATOM 0 H THR A 43 0.521 1.691 6.186 1.00 0.00 H new ATOM 0 HA THR A 43 2.155 -0.813 6.113 1.00 0.00 H new ATOM 0 HB THR A 43 0.322 0.378 8.224 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.511 0.327 9.291 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.049 -1.514 9.631 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.203 -2.110 8.184 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.979 -2.185 8.270 1.00 0.00 H new ATOM 648 N ILE A 44 0.422 -2.141 5.142 1.00 0.00 N ATOM 649 CA ILE A 44 -0.585 -2.961 4.489 1.00 0.00 C ATOM 650 C ILE A 44 -1.653 -3.358 5.510 1.00 0.00 C ATOM 651 O ILE A 44 -1.433 -4.248 6.330 1.00 0.00 O ATOM 652 CB ILE A 44 0.068 -4.153 3.787 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.049 -3.685 2.710 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.990 -5.105 3.224 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.308 -3.046 1.534 1.00 0.00 C ATOM 0 H ILE A 44 1.372 -2.507 5.086 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.088 -2.395 3.705 1.00 0.00 H new ATOM 0 HB ILE A 44 0.643 -4.711 4.526 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.748 -2.966 3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.638 -4.532 2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.499 -5.944 2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.614 -5.477 4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.612 -4.573 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.028 -2.722 0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.373 -3.775 1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.260 -2.185 1.886 1.00 0.00 H new ATOM 667 N LEU A 45 -2.788 -2.679 5.426 1.00 0.00 N ATOM 668 CA LEU A 45 -3.891 -2.950 6.333 1.00 0.00 C ATOM 669 C LEU A 45 -4.427 -4.358 6.070 1.00 0.00 C ATOM 670 O LEU A 45 -4.517 -5.173 6.987 1.00 0.00 O ATOM 671 CB LEU A 45 -4.955 -1.856 6.223 1.00 0.00 C ATOM 672 CG LEU A 45 -4.541 -0.466 6.709 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.384 0.622 6.041 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.600 -0.380 8.236 1.00 0.00 C ATOM 0 H LEU A 45 -2.968 -1.942 4.744 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.549 -2.927 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.261 -1.778 5.180 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.831 -2.171 6.789 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.505 -0.296 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.069 1.600 6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.249 0.575 4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.436 0.467 6.282 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.301 0.618 8.556 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.617 -0.579 8.573 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.924 -1.117 8.668 1.00 0.00 H new ATOM 686 N GLU A 46 -4.769 -4.602 4.813 1.00 0.00 N ATOM 687 CA GLU A 46 -5.294 -5.898 4.418 1.00 0.00 C ATOM 688 C GLU A 46 -4.881 -6.222 2.981 1.00 0.00 C ATOM 689 O GLU A 46 -5.172 -5.460 2.061 1.00 0.00 O ATOM 690 CB GLU A 46 -6.815 -5.945 4.576 1.00 0.00 C ATOM 691 CG GLU A 46 -7.314 -7.389 4.657 1.00 0.00 C ATOM 692 CD GLU A 46 -7.996 -7.659 5.999 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.634 -6.714 6.512 1.00 0.00 O ATOM 694 OE2 GLU A 46 -7.865 -8.804 6.482 1.00 0.00 O ATOM 0 H GLU A 46 -4.693 -3.924 4.055 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.870 -6.656 5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.107 -5.404 5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.287 -5.440 3.733 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.014 -7.582 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.477 -8.075 4.526 1.00 0.00 H new ATOM 784 N TRP A 53 -5.206 -3.077 -6.390 1.00 0.00 N ATOM 785 CA TRP A 53 -5.457 -2.081 -5.362 1.00 0.00 C ATOM 786 C TRP A 53 -5.128 -2.709 -4.006 1.00 0.00 C ATOM 787 O TRP A 53 -5.304 -3.911 -3.815 1.00 0.00 O ATOM 788 CB TRP A 53 -6.891 -1.555 -5.446 1.00 0.00 C ATOM 789 CG TRP A 53 -7.117 -0.540 -6.568 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.479 -0.779 -7.836 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.981 0.893 -6.471 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.586 0.391 -8.560 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.274 1.440 -7.704 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.624 1.701 -5.377 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.238 2.816 -7.960 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.593 3.074 -5.650 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.884 3.640 -6.885 1.00 0.00 C ATOM 0 HA TRP A 53 -4.819 -1.209 -5.506 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.568 -2.397 -5.590 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.154 -1.094 -4.494 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.664 -1.763 -8.240 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.846 0.471 -9.543 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.392 1.295 -4.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.471 3.220 -8.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.324 3.740 -4.844 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.837 4.711 -7.015 1.00 0.00 H new ATOM 808 N TYR A 54 -4.657 -1.866 -3.098 1.00 0.00 N ATOM 809 CA TYR A 54 -4.303 -2.323 -1.765 1.00 0.00 C ATOM 810 C TYR A 54 -4.729 -1.306 -0.705 1.00 0.00 C ATOM 811 O TYR A 54 -4.827 -0.113 -0.988 1.00 0.00 O ATOM 812 CB TYR A 54 -2.778 -2.445 -1.753 1.00 0.00 C ATOM 813 CG TYR A 54 -2.256 -3.773 -2.305 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.018 -3.913 -3.657 1.00 0.00 C ATOM 815 CD2 TYR A 54 -2.022 -4.832 -1.450 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.527 -5.163 -4.177 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.530 -6.082 -1.970 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.307 -6.186 -3.307 1.00 0.00 C ATOM 819 OH TYR A 54 -0.843 -7.366 -3.798 1.00 0.00 O ATOM 0 H TYR A 54 -4.512 -0.869 -3.260 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.800 -3.266 -1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.354 -1.628 -2.337 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.422 -2.323 -0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.200 -3.085 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.208 -4.723 -0.392 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.338 -5.286 -5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.342 -6.918 -1.312 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.731 -8.005 -3.063 1.00 0.00 H new ATOM 829 N ARG A 55 -4.972 -1.815 0.494 1.00 0.00 N ATOM 830 CA ARG A 55 -5.386 -0.965 1.598 1.00 0.00 C ATOM 831 C ARG A 55 -4.238 -0.793 2.594 1.00 0.00 C ATOM 832 O ARG A 55 -3.803 -1.760 3.218 1.00 0.00 O ATOM 833 CB ARG A 55 -6.597 -1.555 2.323 1.00 0.00 C ATOM 834 CG ARG A 55 -7.474 -0.450 2.915 1.00 0.00 C ATOM 835 CD ARG A 55 -8.532 -1.033 3.853 1.00 0.00 C ATOM 836 NE ARG A 55 -9.393 0.050 4.380 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.475 0.524 3.747 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.835 0.015 2.561 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.197 1.508 4.301 1.00 0.00 N ATOM 0 H ARG A 55 -4.890 -2.805 0.725 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.662 0.005 1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.183 -2.157 1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.261 -2.222 3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.852 0.260 3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.960 0.103 2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.139 -1.765 3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.049 -1.559 4.677 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.147 0.461 5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.285 -0.734 2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.659 0.376 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.923 1.896 5.204 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.021 1.869 3.820 1.00 0.00 H new ATOM 853 N VAL A 56 -3.780 0.445 2.713 1.00 0.00 N ATOM 854 CA VAL A 56 -2.691 0.756 3.623 1.00 0.00 C ATOM 855 C VAL A 56 -3.111 1.906 4.540 1.00 0.00 C ATOM 856 O VAL A 56 -4.190 2.474 4.375 1.00 0.00 O ATOM 857 CB VAL A 56 -1.417 1.057 2.831 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.151 -0.029 1.786 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.491 2.439 2.179 1.00 0.00 C ATOM 0 H VAL A 56 -4.144 1.244 2.194 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.468 -0.101 4.258 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.581 1.061 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.240 0.209 1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.034 -0.992 2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.990 -0.079 1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.573 2.628 1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.342 2.475 1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.611 3.199 2.951 1.00 0.00 H new ATOM 869 N LYS A 57 -2.237 2.216 5.486 1.00 0.00 N ATOM 870 CA LYS A 57 -2.504 3.289 6.429 1.00 0.00 C ATOM 871 C LYS A 57 -1.344 4.286 6.402 1.00 0.00 C ATOM 872 O LYS A 57 -0.189 3.906 6.589 1.00 0.00 O ATOM 873 CB LYS A 57 -2.793 2.720 7.820 1.00 0.00 C ATOM 874 CG LYS A 57 -3.289 3.813 8.767 1.00 0.00 C ATOM 875 CD LYS A 57 -2.700 3.634 10.168 1.00 0.00 C ATOM 876 CE LYS A 57 -3.117 4.783 11.089 1.00 0.00 C ATOM 877 NZ LYS A 57 -2.098 5.001 12.140 1.00 0.00 N ATOM 0 H LYS A 57 -1.343 1.743 5.620 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.402 3.835 6.140 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.541 1.931 7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.889 2.265 8.226 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.013 4.792 8.375 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.377 3.787 8.820 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.035 2.686 10.589 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.613 3.589 10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.248 5.695 10.506 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.079 4.558 11.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.397 5.784 12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.993 4.135 12.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.187 5.237 11.697 1.00 0.00 H new ATOM 891 N HIS A 58 -1.692 5.543 6.167 1.00 0.00 N ATOM 892 CA HIS A 58 -0.694 6.598 6.113 1.00 0.00 C ATOM 893 C HIS A 58 -0.192 6.903 7.526 1.00 0.00 C ATOM 894 O HIS A 58 -0.977 7.255 8.405 1.00 0.00 O ATOM 895 CB HIS A 58 -1.249 7.834 5.402 1.00 0.00 C ATOM 896 CG HIS A 58 -0.191 8.697 4.756 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.653 9.518 5.483 1.00 0.00 N ATOM 898 CD2 HIS A 58 0.150 8.857 3.445 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.461 10.140 4.637 1.00 0.00 C ATOM 900 NE2 HIS A 58 1.148 9.730 3.375 1.00 0.00 N ATOM 0 H HIS A 58 -2.651 5.854 6.012 1.00 0.00 H new ATOM 0 HA HIS A 58 0.161 6.265 5.525 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.958 7.514 4.639 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.805 8.436 6.121 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.313 8.358 2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.233 10.848 4.901 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.605 10.042 2.518 1.00 0.00 H new ATOM 908 N HIS A 59 1.113 6.755 7.700 1.00 0.00 N ATOM 909 CA HIS A 59 1.729 7.010 8.991 1.00 0.00 C ATOM 910 C HIS A 59 1.482 8.464 9.400 1.00 0.00 C ATOM 911 O HIS A 59 0.736 8.729 10.341 1.00 0.00 O ATOM 912 CB HIS A 59 3.215 6.646 8.965 1.00 0.00 C ATOM 913 CG HIS A 59 3.834 6.495 10.334 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.658 5.435 10.672 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.743 7.281 11.445 1.00 0.00 C ATOM 916 CE1 HIS A 59 5.038 5.586 11.932 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.470 6.730 12.410 1.00 0.00 N ATOM 0 H HIS A 59 1.761 6.462 6.969 1.00 0.00 H new ATOM 0 HA HIS A 59 1.271 6.373 9.748 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.340 5.713 8.416 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.757 7.415 8.415 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.176 8.196 11.526 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.684 4.920 12.484 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.585 7.101 13.353 1.00 0.00 H new ATOM 925 N THR A 60 2.123 9.366 8.672 1.00 0.00 N ATOM 926 CA THR A 60 1.983 10.786 8.947 1.00 0.00 C ATOM 927 C THR A 60 0.507 11.153 9.114 1.00 0.00 C ATOM 928 O THR A 60 0.085 11.572 10.191 1.00 0.00 O ATOM 929 CB THR A 60 2.677 11.557 7.823 1.00 0.00 C ATOM 930 OG1 THR A 60 4.051 11.203 7.956 1.00 0.00 O ATOM 931 CG2 THR A 60 2.657 13.070 8.050 1.00 0.00 C ATOM 0 H THR A 60 2.741 9.141 7.892 1.00 0.00 H new ATOM 0 HA THR A 60 2.462 11.055 9.888 1.00 0.00 H new ATOM 0 HB THR A 60 2.193 11.327 6.874 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.575 11.658 7.264 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.163 13.569 7.223 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.625 13.416 8.106 1.00 0.00 H new ATOM 0 HG23 THR A 60 3.169 13.305 8.983 1.00 0.00 H new ATOM 939 N SER A 61 -0.239 10.982 8.032 1.00 0.00 N ATOM 940 CA SER A 61 -1.659 11.290 8.045 1.00 0.00 C ATOM 941 C SER A 61 -2.350 10.525 9.176 1.00 0.00 C ATOM 942 O SER A 61 -2.802 11.125 10.150 1.00 0.00 O ATOM 943 CB SER A 61 -2.308 10.953 6.702 1.00 0.00 C ATOM 944 OG SER A 61 -2.759 12.119 6.019 1.00 0.00 O ATOM 0 H SER A 61 0.114 10.634 7.140 1.00 0.00 H new ATOM 0 HA SER A 61 -1.775 12.360 8.215 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.591 10.421 6.076 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.150 10.280 6.865 1.00 0.00 H new ATOM 0 HG SER A 61 -2.867 11.919 5.066 1.00 0.00 H new ATOM 950 N GLY A 62 -2.410 9.212 9.008 1.00 0.00 N ATOM 951 CA GLY A 62 -3.038 8.359 10.002 1.00 0.00 C ATOM 952 C GLY A 62 -4.413 7.885 9.528 1.00 0.00 C ATOM 953 O GLY A 62 -5.189 7.338 10.310 1.00 0.00 O ATOM 0 H GLY A 62 -2.034 8.718 8.198 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.401 7.497 10.201 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.141 8.903 10.941 1.00 0.00 H new ATOM 957 N GLN A 63 -4.673 8.112 8.248 1.00 0.00 N ATOM 958 CA GLN A 63 -5.941 7.714 7.660 1.00 0.00 C ATOM 959 C GLN A 63 -5.805 6.351 6.979 1.00 0.00 C ATOM 960 O GLN A 63 -4.714 5.786 6.923 1.00 0.00 O ATOM 961 CB GLN A 63 -6.444 8.772 6.675 1.00 0.00 C ATOM 962 CG GLN A 63 -6.158 10.183 7.193 1.00 0.00 C ATOM 963 CD GLN A 63 -6.406 11.227 6.103 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.507 11.393 5.605 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.323 11.920 5.761 1.00 0.00 N ATOM 0 H GLN A 63 -4.027 8.566 7.602 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.679 7.628 8.458 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.962 8.631 5.707 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.516 8.648 6.519 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.792 10.394 8.054 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.125 10.247 7.534 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.431 11.731 6.218 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.385 12.641 5.042 1.00 0.00 H new ATOM 974 N GLU A 64 -6.930 5.861 6.478 1.00 0.00 N ATOM 975 CA GLU A 64 -6.951 4.574 5.803 1.00 0.00 C ATOM 976 C GLU A 64 -7.677 4.691 4.461 1.00 0.00 C ATOM 977 O GLU A 64 -8.862 5.020 4.419 1.00 0.00 O ATOM 978 CB GLU A 64 -7.596 3.503 6.684 1.00 0.00 C ATOM 979 CG GLU A 64 -6.900 3.420 8.044 1.00 0.00 C ATOM 980 CD GLU A 64 -7.856 2.899 9.119 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.576 1.924 8.814 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.846 3.488 10.221 1.00 0.00 O ATOM 0 H GLU A 64 -7.833 6.332 6.526 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.922 4.269 5.612 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.652 3.731 6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.543 2.536 6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.034 2.762 7.973 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.530 4.405 8.328 1.00 0.00 H new ATOM 989 N GLY A 65 -6.937 4.415 3.398 1.00 0.00 N ATOM 990 CA GLY A 65 -7.495 4.484 2.058 1.00 0.00 C ATOM 991 C GLY A 65 -6.841 3.453 1.137 1.00 0.00 C ATOM 992 O GLY A 65 -5.804 2.883 1.474 1.00 0.00 O ATOM 0 H GLY A 65 -5.955 4.143 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.570 4.310 2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.349 5.485 1.651 1.00 0.00 H new ATOM 996 N LEU A 66 -7.474 3.243 -0.008 1.00 0.00 N ATOM 997 CA LEU A 66 -6.967 2.290 -0.980 1.00 0.00 C ATOM 998 C LEU A 66 -5.759 2.895 -1.699 1.00 0.00 C ATOM 999 O LEU A 66 -5.583 4.113 -1.706 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.084 1.841 -1.924 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.291 1.172 -1.264 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.536 1.295 -2.146 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.984 -0.283 -0.907 1.00 0.00 C ATOM 0 H LEU A 66 -8.334 3.717 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.621 1.385 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.434 2.711 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.661 1.147 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.504 1.695 -0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.380 0.811 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.765 2.348 -2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.351 0.813 -3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.859 -0.735 -0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.731 -0.834 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.143 -0.318 -0.214 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.960 2.018 -2.288 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.775 2.450 -3.008 1.00 0.00 C ATOM 1017 C LEU A 67 -3.656 1.655 -4.310 1.00 0.00 C ATOM 1018 O LEU A 67 -4.230 0.575 -4.436 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.538 2.353 -2.113 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.812 3.669 -1.827 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.990 3.573 -0.540 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.958 4.095 -3.022 1.00 0.00 C ATOM 0 H LEU A 67 -5.110 1.009 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.859 3.502 -3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.836 1.911 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.831 1.665 -2.577 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.561 4.446 -1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.484 4.522 -0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.650 3.349 0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.249 2.780 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.453 5.033 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.216 3.325 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.596 4.231 -3.895 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.906 2.220 -5.245 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.705 1.577 -6.532 1.00 0.00 C ATOM 1036 C ALA A 68 -1.604 0.522 -6.403 1.00 0.00 C ATOM 1037 O ALA A 68 -0.454 0.851 -6.115 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.376 2.637 -7.586 1.00 0.00 C ATOM 0 H ALA A 68 -2.430 3.116 -5.137 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.614 1.068 -6.854 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.225 2.155 -8.552 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.201 3.346 -7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.467 3.166 -7.299 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.996 -0.725 -6.623 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.057 -1.830 -6.535 1.00 0.00 C ATOM 1046 C ALA A 69 0.166 -1.525 -7.403 1.00 0.00 C ATOM 1047 O ALA A 69 1.266 -1.996 -7.119 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.755 -3.127 -6.947 1.00 0.00 C ATOM 0 H ALA A 69 -2.950 -0.994 -6.862 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.710 -1.958 -5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.051 -3.956 -6.881 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.598 -3.313 -6.282 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.114 -3.037 -7.972 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.068 -0.739 -8.443 1.00 0.00 N ATOM 1055 CA GLY A 70 1.001 -0.366 -9.354 1.00 0.00 C ATOM 1056 C GLY A 70 1.565 1.012 -9.002 1.00 0.00 C ATOM 1057 O GLY A 70 1.948 1.775 -9.888 1.00 0.00 O ATOM 0 H GLY A 70 -0.982 -0.350 -8.675 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.796 -1.110 -9.311 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.626 -0.359 -10.377 1.00 0.00 H new ATOM 1061 N ALA A 71 1.599 1.289 -7.707 1.00 0.00 N ATOM 1062 CA ALA A 71 2.110 2.562 -7.227 1.00 0.00 C ATOM 1063 C ALA A 71 2.732 2.367 -5.843 1.00 0.00 C ATOM 1064 O ALA A 71 2.836 3.315 -5.066 1.00 0.00 O ATOM 1065 CB ALA A 71 0.981 3.595 -7.219 1.00 0.00 C ATOM 0 H ALA A 71 1.281 0.654 -6.975 1.00 0.00 H new ATOM 0 HA ALA A 71 2.890 2.937 -7.889 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.364 4.550 -6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.593 3.718 -8.230 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.181 3.254 -6.562 1.00 0.00 H new ATOM 1071 N LEU A 72 3.131 1.132 -5.577 1.00 0.00 N ATOM 1072 CA LEU A 72 3.740 0.801 -4.300 1.00 0.00 C ATOM 1073 C LEU A 72 5.058 0.064 -4.545 1.00 0.00 C ATOM 1074 O LEU A 72 5.179 -0.699 -5.503 1.00 0.00 O ATOM 1075 CB LEU A 72 2.756 0.026 -3.422 1.00 0.00 C ATOM 1076 CG LEU A 72 1.398 0.691 -3.188 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.338 -0.346 -2.811 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.506 1.805 -2.145 1.00 0.00 C ATOM 0 H LEU A 72 3.044 0.348 -6.224 1.00 0.00 H new ATOM 0 HA LEU A 72 3.980 1.708 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.587 -0.951 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.224 -0.149 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 72 1.078 1.154 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.618 0.153 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.237 -1.073 -3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.639 -0.858 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.527 2.261 -1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.858 1.387 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.210 2.561 -2.492 1.00 0.00 H new ATOM 1090 N ARG A 73 6.014 0.317 -3.663 1.00 0.00 N ATOM 1091 CA ARG A 73 7.319 -0.313 -3.771 1.00 0.00 C ATOM 1092 C ARG A 73 7.796 -0.784 -2.396 1.00 0.00 C ATOM 1093 O ARG A 73 7.182 -0.467 -1.379 1.00 0.00 O ATOM 1094 CB ARG A 73 8.350 0.653 -4.358 1.00 0.00 C ATOM 1095 CG ARG A 73 8.493 1.900 -3.484 1.00 0.00 C ATOM 1096 CD ARG A 73 9.870 1.950 -2.820 1.00 0.00 C ATOM 1097 NE ARG A 73 10.285 3.356 -2.618 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.753 4.149 -3.591 1.00 0.00 C ATOM 1099 NH1 ARG A 73 10.870 3.678 -4.840 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.105 5.412 -3.315 1.00 0.00 N ATOM 0 H ARG A 73 5.911 0.950 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 73 7.220 -1.169 -4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.314 0.153 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.050 0.943 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.346 2.793 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.716 1.903 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.840 1.430 -1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.601 1.432 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 73 10.210 3.746 -1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.603 2.716 -5.049 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.226 4.281 -5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.017 5.770 -2.364 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.461 6.016 -4.056 1.00 0.00 H new ATOM 1114 N GLU A 74 8.889 -1.534 -2.410 1.00 0.00 N ATOM 1115 CA GLU A 74 9.456 -2.052 -1.177 1.00 0.00 C ATOM 1116 C GLU A 74 10.470 -1.061 -0.601 1.00 0.00 C ATOM 1117 O GLU A 74 11.577 -0.929 -1.120 1.00 0.00 O ATOM 1118 CB GLU A 74 10.096 -3.423 -1.401 1.00 0.00 C ATOM 1119 CG GLU A 74 10.049 -4.266 -0.125 1.00 0.00 C ATOM 1120 CD GLU A 74 11.256 -5.203 -0.042 1.00 0.00 C ATOM 1121 OE1 GLU A 74 12.363 -4.681 0.211 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.044 -6.420 -0.233 1.00 0.00 O ATOM 0 H GLU A 74 9.396 -1.795 -3.256 1.00 0.00 H new ATOM 0 HA GLU A 74 8.650 -2.178 -0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.576 -3.944 -2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.131 -3.297 -1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.031 -3.612 0.747 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.129 -4.850 -0.104 1.00 0.00 H new ATOM 1129 N ARG A 75 10.055 -0.390 0.463 1.00 0.00 N ATOM 1130 CA ARG A 75 10.913 0.585 1.114 1.00 0.00 C ATOM 1131 C ARG A 75 12.352 0.069 1.176 1.00 0.00 C ATOM 1132 O ARG A 75 13.271 0.725 0.689 1.00 0.00 O ATOM 1133 CB ARG A 75 10.426 0.887 2.533 1.00 0.00 C ATOM 1134 CG ARG A 75 11.192 2.065 3.137 1.00 0.00 C ATOM 1135 CD ARG A 75 10.777 2.302 4.591 1.00 0.00 C ATOM 1136 NE ARG A 75 11.669 3.305 5.215 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.799 3.474 6.537 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.097 2.709 7.384 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.632 4.410 7.014 1.00 0.00 N ATOM 0 H ARG A 75 9.136 -0.502 0.891 1.00 0.00 H new ATOM 0 HA ARG A 75 10.877 1.502 0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.360 1.113 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.554 0.005 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.263 1.870 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.005 2.964 2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.744 2.647 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.823 1.366 5.148 1.00 0.00 H new ATOM 0 HE ARG A 75 12.219 3.905 4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.463 1.997 7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.197 2.839 8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.166 4.993 6.370 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.731 4.539 8.021 1.00 0.00 H new