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 170:sc= 0.072 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.228 K(o=-0.16,f=2.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 20 CYS SG : rot -134:sc= -0.813 USER MOD Single : A 22 THR OG1 : rot -166:sc= 2.13 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 1:sc= 0.12 USER MOD Single : A 26 HIS : no HE2:sc= -2.84! C(o=-2.8!,f=-3.7!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0287 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= -3.17! C(o=-3.2!,f=-8.3!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.495 -8.832 -0.944 1.00 0.00 N ATOM 184 CA TRP A 14 2.880 -8.291 0.349 1.00 0.00 C ATOM 185 C TRP A 14 1.843 -8.742 1.378 1.00 0.00 C ATOM 186 O TRP A 14 0.714 -9.076 1.022 1.00 0.00 O ATOM 187 CB TRP A 14 3.035 -6.770 0.282 1.00 0.00 C ATOM 188 CG TRP A 14 4.222 -6.302 -0.561 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.500 -6.698 -0.479 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.190 -5.326 -1.625 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.290 -6.052 -1.408 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.469 -5.192 -2.127 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.117 -4.583 -2.145 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.793 -4.321 -3.174 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.457 -3.717 -3.191 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.739 -3.569 -3.708 1.00 0.00 C ATOM 0 HA TRP A 14 3.856 -8.670 0.651 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.121 -6.340 -0.126 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.146 -6.381 1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.865 -7.430 0.225 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.293 -6.182 -1.542 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.109 -4.673 -1.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.802 -4.234 -3.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.668 -3.122 -3.627 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.921 -2.878 -4.517 1.00 0.00 H new ATOM 207 N ALA A 15 2.262 -8.737 2.635 1.00 0.00 N ATOM 208 CA ALA A 15 1.383 -9.141 3.719 1.00 0.00 C ATOM 209 C ALA A 15 0.985 -7.909 4.534 1.00 0.00 C ATOM 210 O ALA A 15 1.555 -6.833 4.358 1.00 0.00 O ATOM 211 CB ALA A 15 2.080 -10.204 4.572 1.00 0.00 C ATOM 0 H ALA A 15 3.199 -8.459 2.927 1.00 0.00 H new ATOM 0 HA ALA A 15 0.469 -9.585 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.421 -10.507 5.385 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.315 -11.070 3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.001 -9.792 4.985 1.00 0.00 H new ATOM 217 N PRO A 16 -0.017 -8.112 5.431 1.00 0.00 N ATOM 218 CA PRO A 16 -0.499 -7.030 6.273 1.00 0.00 C ATOM 219 C PRO A 16 0.494 -6.728 7.397 1.00 0.00 C ATOM 220 O PRO A 16 0.684 -7.543 8.298 1.00 0.00 O ATOM 221 CB PRO A 16 -1.850 -7.501 6.784 1.00 0.00 C ATOM 222 CG PRO A 16 -1.867 -9.009 6.589 1.00 0.00 C ATOM 223 CD PRO A 16 -0.716 -9.373 5.666 1.00 0.00 C ATOM 0 HA PRO A 16 -0.599 -6.089 5.733 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.982 -7.242 7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.663 -7.027 6.234 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.764 -9.519 7.547 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.817 -9.328 6.159 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.058 -10.111 6.125 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.078 -9.805 4.733 1.00 0.00 H new ATOM 231 N GLY A 17 1.100 -5.553 7.308 1.00 0.00 N ATOM 232 CA GLY A 17 2.068 -5.132 8.307 1.00 0.00 C ATOM 233 C GLY A 17 3.377 -4.689 7.649 1.00 0.00 C ATOM 234 O GLY A 17 4.258 -4.148 8.315 1.00 0.00 O ATOM 0 H GLY A 17 0.939 -4.879 6.559 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.656 -4.311 8.895 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.263 -5.952 8.998 1.00 0.00 H new ATOM 238 N THR A 18 3.462 -4.936 6.350 1.00 0.00 N ATOM 239 CA THR A 18 4.649 -4.570 5.596 1.00 0.00 C ATOM 240 C THR A 18 4.600 -3.090 5.211 1.00 0.00 C ATOM 241 O THR A 18 3.528 -2.550 4.941 1.00 0.00 O ATOM 242 CB THR A 18 4.752 -5.507 4.391 1.00 0.00 C ATOM 243 OG1 THR A 18 5.109 -6.765 4.960 1.00 0.00 O ATOM 244 CG2 THR A 18 5.931 -5.162 3.479 1.00 0.00 C ATOM 0 H THR A 18 2.729 -5.385 5.801 1.00 0.00 H new ATOM 0 HA THR A 18 5.551 -4.689 6.196 1.00 0.00 H new ATOM 0 HB THR A 18 3.826 -5.464 3.818 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.195 -7.433 4.248 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.958 -5.857 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.815 -4.145 3.104 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.861 -5.237 4.042 1.00 0.00 H new ATOM 252 N GLN A 19 5.774 -2.475 5.198 1.00 0.00 N ATOM 253 CA GLN A 19 5.878 -1.068 4.851 1.00 0.00 C ATOM 254 C GLN A 19 6.136 -0.910 3.351 1.00 0.00 C ATOM 255 O GLN A 19 7.131 -1.414 2.832 1.00 0.00 O ATOM 256 CB GLN A 19 6.971 -0.381 5.671 1.00 0.00 C ATOM 257 CG GLN A 19 6.520 -0.170 7.118 1.00 0.00 C ATOM 258 CD GLN A 19 7.618 0.507 7.941 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.797 0.429 7.635 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.167 1.173 9.000 1.00 0.00 N ATOM 0 H GLN A 19 6.661 -2.926 5.422 1.00 0.00 H new ATOM 0 HA GLN A 19 4.932 -0.583 5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.878 -0.985 5.653 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.219 0.580 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.618 0.441 7.136 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.264 -1.130 7.567 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.167 1.198 9.199 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.821 1.659 9.614 1.00 0.00 H new ATOM 269 N CYS A 20 5.223 -0.207 2.697 1.00 0.00 N ATOM 270 CA CYS A 20 5.340 0.025 1.267 1.00 0.00 C ATOM 271 C CYS A 20 5.584 1.518 1.041 1.00 0.00 C ATOM 272 O CYS A 20 5.137 2.350 1.829 1.00 0.00 O ATOM 273 CB CYS A 20 4.106 -0.473 0.511 1.00 0.00 C ATOM 274 SG CYS A 20 3.904 -2.275 0.761 1.00 0.00 S ATOM 0 H CYS A 20 4.399 0.210 3.131 1.00 0.00 H new ATOM 0 HA CYS A 20 6.182 -0.543 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.218 0.053 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.208 -0.254 -0.552 1.00 0.00 H new ATOM 0 HG CYS A 20 3.660 -2.847 -0.381 1.00 0.00 H new ATOM 280 N ILE A 21 6.291 1.812 -0.040 1.00 0.00 N ATOM 281 CA ILE A 21 6.600 3.191 -0.380 1.00 0.00 C ATOM 282 C ILE A 21 5.922 3.549 -1.705 1.00 0.00 C ATOM 283 O ILE A 21 5.710 2.682 -2.551 1.00 0.00 O ATOM 284 CB ILE A 21 8.113 3.416 -0.383 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.780 2.677 0.779 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.445 4.910 -0.378 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.068 2.976 2.100 1.00 0.00 C ATOM 0 H ILE A 21 6.659 1.119 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 21 6.202 3.868 0.376 1.00 0.00 H new ATOM 0 HB ILE A 21 8.518 2.999 -1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.765 1.604 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.826 2.974 0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.527 5.042 -0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 21 8.020 5.380 -1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.025 5.373 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.562 2.438 2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.106 4.047 2.299 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.028 2.656 2.033 1.00 0.00 H new ATOM 299 N THR A 22 5.602 4.827 -1.842 1.00 0.00 N ATOM 300 CA THR A 22 4.952 5.310 -3.049 1.00 0.00 C ATOM 301 C THR A 22 5.987 5.560 -4.147 1.00 0.00 C ATOM 302 O THR A 22 7.127 5.924 -3.861 1.00 0.00 O ATOM 303 CB THR A 22 4.141 6.555 -2.683 1.00 0.00 C ATOM 304 OG1 THR A 22 5.063 7.372 -1.967 1.00 0.00 O ATOM 305 CG2 THR A 22 3.038 6.257 -1.666 1.00 0.00 C ATOM 0 H THR A 22 5.780 5.543 -1.138 1.00 0.00 H new ATOM 0 HA THR A 22 4.267 4.566 -3.455 1.00 0.00 H new ATOM 0 HB THR A 22 3.698 6.978 -3.585 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.577 8.087 -1.506 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.493 7.174 -1.441 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.351 5.519 -2.080 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.483 5.866 -0.751 1.00 0.00 H new ATOM 313 N LYS A 23 5.553 5.356 -5.382 1.00 0.00 N ATOM 314 CA LYS A 23 6.428 5.555 -6.525 1.00 0.00 C ATOM 315 C LYS A 23 6.350 7.015 -6.974 1.00 0.00 C ATOM 316 O LYS A 23 7.331 7.571 -7.466 1.00 0.00 O ATOM 317 CB LYS A 23 6.098 4.552 -7.633 1.00 0.00 C ATOM 318 CG LYS A 23 6.575 3.147 -7.261 1.00 0.00 C ATOM 319 CD LYS A 23 7.223 2.452 -8.460 1.00 0.00 C ATOM 320 CE LYS A 23 6.174 1.734 -9.311 1.00 0.00 C ATOM 321 NZ LYS A 23 6.827 0.904 -10.348 1.00 0.00 N ATOM 0 H LYS A 23 4.607 5.055 -5.616 1.00 0.00 H new ATOM 0 HA LYS A 23 7.465 5.361 -6.249 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.022 4.540 -7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.570 4.865 -8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.290 3.207 -6.441 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.732 2.555 -6.905 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.750 3.186 -9.069 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.966 1.735 -8.111 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.549 1.107 -8.675 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.517 2.465 -9.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.101 0.424 -10.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.405 1.510 -10.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.435 0.194 -9.892 1.00 0.00 H new ATOM 335 N CYS A 24 5.173 7.596 -6.789 1.00 0.00 N ATOM 336 CA CYS A 24 4.954 8.981 -7.168 1.00 0.00 C ATOM 337 C CYS A 24 4.143 9.659 -6.063 1.00 0.00 C ATOM 338 O CYS A 24 3.731 9.010 -5.102 1.00 0.00 O ATOM 339 CB CYS A 24 4.266 9.092 -8.531 1.00 0.00 C ATOM 340 SG CYS A 24 5.402 8.533 -9.852 1.00 0.00 S ATOM 0 H CYS A 24 4.361 7.132 -6.381 1.00 0.00 H new ATOM 0 HA CYS A 24 5.913 9.487 -7.276 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.359 8.488 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.964 10.123 -8.712 1.00 0.00 H new ATOM 0 HG CYS A 24 6.524 8.145 -9.323 1.00 0.00 H new ATOM 346 N GLU A 25 3.937 10.957 -6.235 1.00 0.00 N ATOM 347 CA GLU A 25 3.183 11.730 -5.263 1.00 0.00 C ATOM 348 C GLU A 25 1.745 11.932 -5.747 1.00 0.00 C ATOM 349 O GLU A 25 1.514 12.203 -6.924 1.00 0.00 O ATOM 350 CB GLU A 25 3.861 13.073 -4.986 1.00 0.00 C ATOM 351 CG GLU A 25 3.763 13.999 -6.200 1.00 0.00 C ATOM 352 CD GLU A 25 5.074 14.756 -6.420 1.00 0.00 C ATOM 353 OE1 GLU A 25 6.134 14.116 -6.247 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.987 15.956 -6.757 1.00 0.00 O ATOM 0 H GLU A 25 4.279 11.492 -7.033 1.00 0.00 H new ATOM 0 HA GLU A 25 3.157 11.173 -4.326 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.395 13.548 -4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.908 12.910 -4.732 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.523 13.415 -7.089 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.949 14.709 -6.055 1.00 0.00 H new ATOM 361 N HIS A 26 0.815 11.792 -4.813 1.00 0.00 N ATOM 362 CA HIS A 26 -0.593 11.955 -5.129 1.00 0.00 C ATOM 363 C HIS A 26 -1.219 12.974 -4.174 1.00 0.00 C ATOM 364 O HIS A 26 -1.444 12.674 -3.002 1.00 0.00 O ATOM 365 CB HIS A 26 -1.314 10.606 -5.112 1.00 0.00 C ATOM 366 CG HIS A 26 -2.366 10.457 -6.185 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.184 10.908 -7.481 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.612 9.904 -6.141 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.277 10.634 -8.177 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.161 10.012 -7.345 1.00 0.00 N ATOM 0 H HIS A 26 1.010 11.567 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.699 12.345 -6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.577 9.811 -5.227 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.782 10.468 -4.137 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.350 11.373 -7.839 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.074 9.455 -5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.440 10.863 -9.220 1.00 0.00 H new ATOM 378 N THR A 27 -1.481 14.156 -4.710 1.00 0.00 N ATOM 379 CA THR A 27 -2.076 15.221 -3.920 1.00 0.00 C ATOM 380 C THR A 27 -3.598 15.214 -4.077 1.00 0.00 C ATOM 381 O THR A 27 -4.324 15.529 -3.135 1.00 0.00 O ATOM 382 CB THR A 27 -1.428 16.541 -4.341 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.045 16.850 -5.588 1.00 0.00 O ATOM 384 CG2 THR A 27 0.054 16.381 -4.688 1.00 0.00 C ATOM 0 H THR A 27 -1.292 14.401 -5.682 1.00 0.00 H new ATOM 0 HA THR A 27 -1.889 15.076 -2.856 1.00 0.00 H new ATOM 0 HB THR A 27 -1.537 17.270 -3.538 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.683 17.693 -5.932 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.466 17.347 -4.980 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.593 16.005 -3.818 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.161 15.677 -5.513 1.00 0.00 H new ATOM 392 N ARG A 28 -4.036 14.852 -5.274 1.00 0.00 N ATOM 393 CA ARG A 28 -5.459 14.801 -5.566 1.00 0.00 C ATOM 394 C ARG A 28 -5.844 13.414 -6.085 1.00 0.00 C ATOM 395 O ARG A 28 -5.783 13.158 -7.286 1.00 0.00 O ATOM 396 CB ARG A 28 -5.845 15.853 -6.607 1.00 0.00 C ATOM 397 CG ARG A 28 -6.125 17.203 -5.945 1.00 0.00 C ATOM 398 CD ARG A 28 -6.470 18.266 -6.990 1.00 0.00 C ATOM 399 NE ARG A 28 -7.842 18.772 -6.762 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.471 19.630 -7.577 1.00 0.00 C ATOM 401 NH1 ARG A 28 -7.856 20.082 -8.678 1.00 0.00 N ATOM 402 NH2 ARG A 28 -9.716 20.035 -7.292 1.00 0.00 N ATOM 0 H ARG A 28 -3.431 14.591 -6.053 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.996 15.008 -4.640 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.041 15.961 -7.335 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.728 15.522 -7.154 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.949 17.102 -5.239 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.252 17.520 -5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.756 19.088 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.391 17.843 -7.991 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.340 18.448 -5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.909 19.773 -8.896 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.335 20.735 -9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.185 19.690 -6.455 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.194 20.688 -7.912 1.00 0.00 H new ATOM 416 N PRO A 29 -6.243 12.533 -5.129 1.00 0.00 N ATOM 417 CA PRO A 29 -6.638 11.179 -5.477 1.00 0.00 C ATOM 418 C PRO A 29 -8.026 11.161 -6.121 1.00 0.00 C ATOM 419 O PRO A 29 -8.693 12.192 -6.195 1.00 0.00 O ATOM 420 CB PRO A 29 -6.579 10.404 -4.171 1.00 0.00 C ATOM 421 CG PRO A 29 -6.606 11.447 -3.066 1.00 0.00 C ATOM 422 CD PRO A 29 -6.327 12.802 -3.696 1.00 0.00 C ATOM 0 HA PRO A 29 -5.983 10.728 -6.222 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.424 9.721 -4.084 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.673 9.800 -4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.576 11.450 -2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.858 11.218 -2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.121 13.514 -3.472 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.399 13.231 -3.318 1.00 0.00 H new ATOM 430 N LYS A 30 -8.419 9.978 -6.571 1.00 0.00 N ATOM 431 CA LYS A 30 -9.716 9.813 -7.206 1.00 0.00 C ATOM 432 C LYS A 30 -10.818 10.143 -6.198 1.00 0.00 C ATOM 433 O LYS A 30 -10.539 10.392 -5.026 1.00 0.00 O ATOM 434 CB LYS A 30 -9.839 8.415 -7.816 1.00 0.00 C ATOM 435 CG LYS A 30 -9.909 8.488 -9.343 1.00 0.00 C ATOM 436 CD LYS A 30 -10.682 7.297 -9.913 1.00 0.00 C ATOM 437 CE LYS A 30 -10.587 7.262 -11.440 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.457 8.299 -12.038 1.00 0.00 N ATOM 0 H LYS A 30 -7.863 9.125 -6.509 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.825 10.510 -8.037 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.986 7.807 -7.516 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.732 7.923 -7.430 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.392 9.418 -9.645 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.901 8.504 -9.757 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.286 6.370 -9.499 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.728 7.359 -9.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.554 7.423 -11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.880 6.278 -11.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.380 8.261 -13.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.444 8.128 -11.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.159 9.237 -11.703 1.00 0.00 H new ATOM 452 N PRO A 31 -12.081 10.134 -6.704 1.00 0.00 N ATOM 453 CA PRO A 31 -13.227 10.430 -5.861 1.00 0.00 C ATOM 454 C PRO A 31 -13.550 9.251 -4.942 1.00 0.00 C ATOM 455 O PRO A 31 -14.302 8.353 -5.318 1.00 0.00 O ATOM 456 CB PRO A 31 -14.353 10.755 -6.829 1.00 0.00 C ATOM 457 CG PRO A 31 -13.929 10.180 -8.171 1.00 0.00 C ATOM 458 CD PRO A 31 -12.449 9.844 -8.087 1.00 0.00 C ATOM 0 HA PRO A 31 -13.048 11.266 -5.184 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.293 10.316 -6.496 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.510 11.831 -6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.510 9.288 -8.405 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.113 10.899 -8.970 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.266 8.798 -8.335 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.866 10.444 -8.786 1.00 0.00 H new ATOM 466 N GLY A 32 -12.965 9.290 -3.754 1.00 0.00 N ATOM 467 CA GLY A 32 -13.182 8.236 -2.777 1.00 0.00 C ATOM 468 C GLY A 32 -11.886 7.470 -2.501 1.00 0.00 C ATOM 469 O GLY A 32 -11.920 6.335 -2.030 1.00 0.00 O ATOM 0 H GLY A 32 -12.341 10.035 -3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.559 8.667 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.945 7.548 -3.142 1.00 0.00 H new ATOM 473 N GLU A 33 -10.774 8.123 -2.806 1.00 0.00 N ATOM 474 CA GLU A 33 -9.470 7.518 -2.596 1.00 0.00 C ATOM 475 C GLU A 33 -8.664 8.332 -1.582 1.00 0.00 C ATOM 476 O GLU A 33 -9.084 9.414 -1.175 1.00 0.00 O ATOM 477 CB GLU A 33 -8.710 7.382 -3.917 1.00 0.00 C ATOM 478 CG GLU A 33 -9.179 6.150 -4.695 1.00 0.00 C ATOM 479 CD GLU A 33 -8.424 6.017 -6.019 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.237 6.406 -6.037 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.052 5.530 -6.983 1.00 0.00 O ATOM 0 H GLU A 33 -10.749 9.065 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.617 6.516 -2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.860 8.277 -4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.641 7.307 -3.719 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.025 5.255 -4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.249 6.223 -4.888 1.00 0.00 H new ATOM 488 N LEU A 34 -7.520 7.781 -1.203 1.00 0.00 N ATOM 489 CA LEU A 34 -6.651 8.442 -0.245 1.00 0.00 C ATOM 490 C LEU A 34 -5.540 9.180 -0.994 1.00 0.00 C ATOM 491 O LEU A 34 -5.227 8.844 -2.135 1.00 0.00 O ATOM 492 CB LEU A 34 -6.135 7.441 0.791 1.00 0.00 C ATOM 493 CG LEU A 34 -4.814 7.802 1.473 1.00 0.00 C ATOM 494 CD1 LEU A 34 -5.039 8.803 2.608 1.00 0.00 C ATOM 495 CD2 LEU A 34 -4.083 6.546 1.952 1.00 0.00 C ATOM 0 H LEU A 34 -7.175 6.883 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.207 9.191 0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.897 7.320 1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.017 6.473 0.304 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.171 8.287 0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.084 9.043 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.486 9.713 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.708 8.367 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.147 6.831 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.709 6.010 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.871 5.901 1.099 1.00 0.00 H new ATOM 507 N ALA A 35 -4.974 10.171 -0.321 1.00 0.00 N ATOM 508 CA ALA A 35 -3.904 10.959 -0.909 1.00 0.00 C ATOM 509 C ALA A 35 -2.588 10.636 -0.198 1.00 0.00 C ATOM 510 O ALA A 35 -2.593 10.136 0.926 1.00 0.00 O ATOM 511 CB ALA A 35 -4.260 12.445 -0.829 1.00 0.00 C ATOM 0 H ALA A 35 -5.236 10.446 0.626 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.779 10.710 -1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.457 13.036 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.186 12.627 -1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.391 12.732 0.214 1.00 0.00 H new ATOM 517 N PHE A 36 -1.494 10.934 -0.883 1.00 0.00 N ATOM 518 CA PHE A 36 -0.174 10.682 -0.331 1.00 0.00 C ATOM 519 C PHE A 36 0.912 11.342 -1.183 1.00 0.00 C ATOM 520 O PHE A 36 0.660 11.737 -2.320 1.00 0.00 O ATOM 521 CB PHE A 36 0.035 9.166 -0.345 1.00 0.00 C ATOM 522 CG PHE A 36 -0.140 8.527 -1.725 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.901 8.502 -2.599 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.336 7.984 -2.076 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.739 7.909 -3.879 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.499 7.391 -3.356 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.458 7.366 -4.231 1.00 0.00 C ATOM 0 H PHE A 36 -1.495 11.348 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.108 11.093 0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.037 8.944 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.668 8.706 0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.851 8.933 -2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.162 8.004 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.566 7.889 -4.573 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.449 6.960 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.581 6.915 -5.205 1.00 0.00 H new ATOM 537 N ARG A 37 2.098 11.441 -0.600 1.00 0.00 N ATOM 538 CA ARG A 37 3.223 12.047 -1.291 1.00 0.00 C ATOM 539 C ARG A 37 4.199 10.967 -1.763 1.00 0.00 C ATOM 540 O ARG A 37 4.039 9.793 -1.433 1.00 0.00 O ATOM 541 CB ARG A 37 3.963 13.031 -0.382 1.00 0.00 C ATOM 542 CG ARG A 37 3.207 14.357 -0.280 1.00 0.00 C ATOM 543 CD ARG A 37 3.383 15.188 -1.553 1.00 0.00 C ATOM 544 NE ARG A 37 4.239 16.363 -1.276 1.00 0.00 N ATOM 545 CZ ARG A 37 3.915 17.343 -0.421 1.00 0.00 C ATOM 546 NH1 ARG A 37 2.754 17.295 0.245 1.00 0.00 N ATOM 547 NH2 ARG A 37 4.754 18.371 -0.233 1.00 0.00 N ATOM 0 H ARG A 37 2.304 11.112 0.343 1.00 0.00 H new ATOM 0 HA ARG A 37 2.831 12.589 -2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.079 12.597 0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.965 13.209 -0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.148 14.164 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.569 14.921 0.580 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.832 14.577 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.411 15.515 -1.921 1.00 0.00 H new ATOM 0 HE ARG A 37 5.131 16.431 -1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.116 16.512 0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.508 18.041 0.896 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.638 18.407 -0.740 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.508 19.117 0.417 1.00 0.00 H new ATOM 561 N LYS A 38 5.189 11.403 -2.529 1.00 0.00 N ATOM 562 CA LYS A 38 6.191 10.489 -3.050 1.00 0.00 C ATOM 563 C LYS A 38 7.172 10.125 -1.934 1.00 0.00 C ATOM 564 O LYS A 38 7.813 11.001 -1.355 1.00 0.00 O ATOM 565 CB LYS A 38 6.862 11.080 -4.291 1.00 0.00 C ATOM 566 CG LYS A 38 7.897 10.113 -4.868 1.00 0.00 C ATOM 567 CD LYS A 38 8.999 10.868 -5.613 1.00 0.00 C ATOM 568 CE LYS A 38 8.768 10.826 -7.125 1.00 0.00 C ATOM 569 NZ LYS A 38 10.034 11.071 -7.850 1.00 0.00 N ATOM 0 H LYS A 38 5.318 12.377 -2.801 1.00 0.00 H new ATOM 0 HA LYS A 38 5.725 9.561 -3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.107 11.303 -5.045 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.344 12.023 -4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.336 9.523 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.408 9.414 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.027 11.904 -5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.968 10.429 -5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.361 9.856 -7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.030 11.577 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.859 11.039 -8.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.407 12.007 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.728 10.340 -7.594 1.00 0.00 H new ATOM 583 N GLY A 39 7.260 8.830 -1.666 1.00 0.00 N ATOM 584 CA GLY A 39 8.152 8.339 -0.630 1.00 0.00 C ATOM 585 C GLY A 39 7.463 8.347 0.736 1.00 0.00 C ATOM 586 O GLY A 39 8.030 8.822 1.719 1.00 0.00 O ATOM 0 H GLY A 39 6.728 8.106 -2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.474 7.326 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.048 8.959 -0.593 1.00 0.00 H new ATOM 590 N ASP A 40 6.250 7.814 0.754 1.00 0.00 N ATOM 591 CA ASP A 40 5.478 7.753 1.984 1.00 0.00 C ATOM 592 C ASP A 40 5.435 6.308 2.483 1.00 0.00 C ATOM 593 O ASP A 40 5.256 5.380 1.695 1.00 0.00 O ATOM 594 CB ASP A 40 4.038 8.216 1.753 1.00 0.00 C ATOM 595 CG ASP A 40 3.797 9.712 1.968 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.634 10.097 3.145 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.783 10.436 0.949 1.00 0.00 O ATOM 0 H ASP A 40 5.783 7.421 -0.063 1.00 0.00 H new ATOM 0 HA ASP A 40 5.955 8.407 2.714 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.749 7.960 0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.381 7.658 2.420 1.00 0.00 H new ATOM 602 N VAL A 41 5.603 6.161 3.789 1.00 0.00 N ATOM 603 CA VAL A 41 5.586 4.844 4.403 1.00 0.00 C ATOM 604 C VAL A 41 4.158 4.506 4.835 1.00 0.00 C ATOM 605 O VAL A 41 3.526 5.276 5.557 1.00 0.00 O ATOM 606 CB VAL A 41 6.588 4.792 5.558 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.358 3.555 6.428 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.027 4.837 5.038 1.00 0.00 C ATOM 0 H VAL A 41 5.752 6.933 4.439 1.00 0.00 H new ATOM 0 HA VAL A 41 5.897 4.084 3.686 1.00 0.00 H new ATOM 0 HB VAL A 41 6.429 5.673 6.180 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.083 3.542 7.241 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.350 3.583 6.841 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.477 2.657 5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.719 4.799 5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.204 3.984 4.383 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.184 5.761 4.481 1.00 0.00 H new ATOM 618 N VAL A 42 3.692 3.355 4.375 1.00 0.00 N ATOM 619 CA VAL A 42 2.350 2.905 4.706 1.00 0.00 C ATOM 620 C VAL A 42 2.393 1.426 5.093 1.00 0.00 C ATOM 621 O VAL A 42 3.220 0.671 4.585 1.00 0.00 O ATOM 622 CB VAL A 42 1.401 3.190 3.540 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.198 4.695 3.354 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.907 2.541 2.250 1.00 0.00 C ATOM 0 H VAL A 42 4.219 2.720 3.776 1.00 0.00 H new ATOM 0 HA VAL A 42 1.964 3.454 5.565 1.00 0.00 H new ATOM 0 HB VAL A 42 0.434 2.749 3.780 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.520 4.870 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.772 5.120 4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.158 5.169 3.147 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.214 2.759 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.892 2.939 2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.976 1.462 2.388 1.00 0.00 H new ATOM 634 N THR A 43 1.491 1.056 5.991 1.00 0.00 N ATOM 635 CA THR A 43 1.416 -0.320 6.453 1.00 0.00 C ATOM 636 C THR A 43 0.243 -1.042 5.788 1.00 0.00 C ATOM 637 O THR A 43 -0.878 -0.536 5.778 1.00 0.00 O ATOM 638 CB THR A 43 1.331 -0.302 7.980 1.00 0.00 C ATOM 639 OG1 THR A 43 2.633 0.102 8.396 1.00 0.00 O ATOM 640 CG2 THR A 43 1.167 -1.702 8.574 1.00 0.00 C ATOM 0 H THR A 43 0.806 1.685 6.411 1.00 0.00 H new ATOM 0 HA THR A 43 2.306 -0.882 6.169 1.00 0.00 H new ATOM 0 HB THR A 43 0.494 0.323 8.289 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.666 0.142 9.375 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.112 -1.632 9.660 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.252 -2.154 8.193 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.021 -2.319 8.293 1.00 0.00 H new ATOM 648 N ILE A 44 0.541 -2.215 5.247 1.00 0.00 N ATOM 649 CA ILE A 44 -0.475 -3.012 4.581 1.00 0.00 C ATOM 650 C ILE A 44 -1.564 -3.387 5.588 1.00 0.00 C ATOM 651 O ILE A 44 -1.357 -4.252 6.438 1.00 0.00 O ATOM 652 CB ILE A 44 0.161 -4.217 3.885 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.220 -3.771 2.875 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.906 -5.106 3.243 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.568 -3.263 1.587 1.00 0.00 C ATOM 0 H ILE A 44 1.472 -2.632 5.257 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.956 -2.434 3.792 1.00 0.00 H new ATOM 0 HB ILE A 44 0.669 -4.818 4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.835 -2.984 3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.884 -4.605 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.427 -5.955 2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.589 -5.467 4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.463 -4.530 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.342 -2.952 0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.027 -4.060 1.141 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.077 -2.414 1.816 1.00 0.00 H new ATOM 667 N LEU A 45 -2.700 -2.718 5.460 1.00 0.00 N ATOM 668 CA LEU A 45 -3.822 -2.971 6.348 1.00 0.00 C ATOM 669 C LEU A 45 -4.438 -4.330 6.011 1.00 0.00 C ATOM 670 O LEU A 45 -4.409 -5.249 6.829 1.00 0.00 O ATOM 671 CB LEU A 45 -4.820 -1.813 6.293 1.00 0.00 C ATOM 672 CG LEU A 45 -4.282 -0.443 6.710 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.145 0.683 6.138 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.149 -0.346 8.232 1.00 0.00 C ATOM 0 H LEU A 45 -2.868 -2.001 4.755 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.484 -3.022 7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.202 -1.737 5.275 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.667 -2.059 6.933 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.283 -0.327 6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.740 1.646 6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.145 0.625 5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.166 0.582 6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.765 0.638 8.502 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.126 -0.493 8.693 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.462 -1.114 8.587 1.00 0.00 H new ATOM 686 N GLU A 46 -4.981 -4.416 4.805 1.00 0.00 N ATOM 687 CA GLU A 46 -5.603 -5.647 4.350 1.00 0.00 C ATOM 688 C GLU A 46 -5.433 -5.800 2.837 1.00 0.00 C ATOM 689 O GLU A 46 -5.137 -4.830 2.141 1.00 0.00 O ATOM 690 CB GLU A 46 -7.081 -5.693 4.743 1.00 0.00 C ATOM 691 CG GLU A 46 -7.241 -5.858 6.256 1.00 0.00 C ATOM 692 CD GLU A 46 -8.717 -5.841 6.656 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.328 -4.758 6.525 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.202 -6.910 7.085 1.00 0.00 O ATOM 0 H GLU A 46 -5.003 -3.652 4.129 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.105 -6.485 4.839 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.576 -4.777 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.572 -6.520 4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.785 -6.796 6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.712 -5.056 6.771 1.00 0.00 H new ATOM 784 N TRP A 53 -4.846 -3.297 -6.123 1.00 0.00 N ATOM 785 CA TRP A 53 -5.249 -2.366 -5.083 1.00 0.00 C ATOM 786 C TRP A 53 -4.792 -2.933 -3.738 1.00 0.00 C ATOM 787 O TRP A 53 -4.719 -4.149 -3.565 1.00 0.00 O ATOM 788 CB TRP A 53 -6.754 -2.099 -5.139 1.00 0.00 C ATOM 789 CG TRP A 53 -7.182 -1.183 -6.287 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.718 -1.532 -7.465 1.00 0.00 C ATOM 791 CD2 TRP A 53 -7.087 0.257 -6.319 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.975 -0.427 -8.251 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.579 0.695 -7.532 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.602 1.158 -5.356 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.633 2.047 -7.893 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.663 2.505 -5.732 1.00 0.00 C ATOM 797 CH2 TRP A 53 -7.155 2.963 -6.949 1.00 0.00 C ATOM 0 HA TRP A 53 -4.776 -1.395 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.278 -3.050 -5.232 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.069 -1.653 -4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.923 -2.550 -7.762 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.381 -0.433 -9.187 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.213 0.837 -4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.023 2.366 -8.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.303 3.240 -5.027 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -7.168 4.021 -7.165 1.00 0.00 H new ATOM 808 N TYR A 54 -4.495 -2.026 -2.819 1.00 0.00 N ATOM 809 CA TYR A 54 -4.047 -2.421 -1.494 1.00 0.00 C ATOM 810 C TYR A 54 -4.448 -1.380 -0.447 1.00 0.00 C ATOM 811 O TYR A 54 -4.270 -0.181 -0.658 1.00 0.00 O ATOM 812 CB TYR A 54 -2.521 -2.490 -1.569 1.00 0.00 C ATOM 813 CG TYR A 54 -1.984 -3.819 -2.106 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.010 -4.946 -1.309 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.474 -3.890 -3.386 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.504 -6.196 -1.814 1.00 0.00 C ATOM 817 CE2 TYR A 54 -0.968 -5.140 -3.891 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.009 -6.232 -3.080 1.00 0.00 C ATOM 819 OH TYR A 54 -0.531 -7.412 -3.557 1.00 0.00 O ATOM 0 H TYR A 54 -4.556 -1.018 -2.966 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.495 -3.372 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.162 -1.681 -2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.110 -2.319 -0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.410 -4.890 -0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.454 -3.008 -4.009 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.517 -7.085 -1.201 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.565 -5.209 -4.891 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.211 -7.288 -4.475 1.00 0.00 H new ATOM 829 N ARG A 55 -4.981 -1.876 0.660 1.00 0.00 N ATOM 830 CA ARG A 55 -5.408 -1.004 1.741 1.00 0.00 C ATOM 831 C ARG A 55 -4.274 -0.816 2.751 1.00 0.00 C ATOM 832 O ARG A 55 -3.929 -1.744 3.481 1.00 0.00 O ATOM 833 CB ARG A 55 -6.632 -1.576 2.459 1.00 0.00 C ATOM 834 CG ARG A 55 -7.217 -0.558 3.441 1.00 0.00 C ATOM 835 CD ARG A 55 -8.710 -0.346 3.186 1.00 0.00 C ATOM 836 NE ARG A 55 -9.068 1.070 3.423 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.294 1.577 3.233 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.287 0.787 2.803 1.00 0.00 N ATOM 839 NH2 ARG A 55 -10.527 2.875 3.473 1.00 0.00 N ATOM 0 H ARG A 55 -5.127 -2.871 0.832 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.674 -0.041 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.389 -1.857 1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.353 -2.484 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.065 -0.904 4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.689 0.391 3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.955 -0.625 2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.295 -0.992 3.841 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.336 1.700 3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.110 -0.201 2.620 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.220 1.173 2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.771 3.477 3.800 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.460 3.261 3.328 1.00 0.00 H new ATOM 853 N VAL A 56 -3.727 0.390 2.761 1.00 0.00 N ATOM 854 CA VAL A 56 -2.639 0.711 3.670 1.00 0.00 C ATOM 855 C VAL A 56 -3.054 1.884 4.560 1.00 0.00 C ATOM 856 O VAL A 56 -4.119 2.469 4.366 1.00 0.00 O ATOM 857 CB VAL A 56 -1.359 0.985 2.878 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.090 -0.131 1.866 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.424 2.348 2.185 1.00 0.00 C ATOM 0 H VAL A 56 -4.016 1.157 2.154 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.426 -0.134 4.324 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.528 1.006 3.583 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.175 0.089 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.979 -1.080 2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.925 -0.198 1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.502 2.518 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.270 2.367 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.546 3.131 2.933 1.00 0.00 H new ATOM 869 N LYS A 57 -2.192 2.193 5.517 1.00 0.00 N ATOM 870 CA LYS A 57 -2.455 3.285 6.439 1.00 0.00 C ATOM 871 C LYS A 57 -1.351 4.336 6.305 1.00 0.00 C ATOM 872 O LYS A 57 -0.169 4.019 6.428 1.00 0.00 O ATOM 873 CB LYS A 57 -2.631 2.755 7.863 1.00 0.00 C ATOM 874 CG LYS A 57 -3.110 3.861 8.805 1.00 0.00 C ATOM 875 CD LYS A 57 -2.436 3.746 10.173 1.00 0.00 C ATOM 876 CE LYS A 57 -1.528 4.949 10.439 1.00 0.00 C ATOM 877 NZ LYS A 57 -0.636 4.681 11.589 1.00 0.00 N ATOM 0 H LYS A 57 -1.310 1.706 5.674 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.396 3.776 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.350 1.936 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.685 2.350 8.223 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.891 4.835 8.369 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.192 3.800 8.922 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.195 3.679 10.952 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.851 2.827 10.218 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.933 5.166 9.552 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.134 5.832 10.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.027 5.507 11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.209 4.496 12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.045 3.851 11.383 1.00 0.00 H new ATOM 891 N HIS A 58 -1.777 5.566 6.056 1.00 0.00 N ATOM 892 CA HIS A 58 -0.839 6.666 5.905 1.00 0.00 C ATOM 893 C HIS A 58 -0.269 7.046 7.272 1.00 0.00 C ATOM 894 O HIS A 58 -1.018 7.367 8.194 1.00 0.00 O ATOM 895 CB HIS A 58 -1.497 7.846 5.188 1.00 0.00 C ATOM 896 CG HIS A 58 -0.529 8.721 4.428 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.308 9.630 5.050 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.274 8.814 3.091 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.030 10.238 4.121 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.668 9.732 2.907 1.00 0.00 N ATOM 0 H HIS A 58 -2.758 5.825 5.955 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.005 6.354 5.277 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.247 7.464 4.495 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.023 8.456 5.922 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.756 8.239 2.314 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.775 11.001 4.294 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.057 10.012 2.007 1.00 0.00 H new ATOM 908 N HIS A 59 1.052 6.996 7.362 1.00 0.00 N ATOM 909 CA HIS A 59 1.732 7.330 8.602 1.00 0.00 C ATOM 910 C HIS A 59 1.397 8.770 8.998 1.00 0.00 C ATOM 911 O HIS A 59 0.682 8.999 9.972 1.00 0.00 O ATOM 912 CB HIS A 59 3.237 7.083 8.480 1.00 0.00 C ATOM 913 CG HIS A 59 3.829 6.317 9.639 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.336 6.938 10.767 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.989 4.977 9.833 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.779 6.004 11.596 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.563 4.789 11.014 1.00 0.00 N ATOM 0 H HIS A 59 1.670 6.729 6.596 1.00 0.00 H new ATOM 0 HA HIS A 59 1.380 6.678 9.402 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.431 6.535 7.558 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.747 8.043 8.394 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.698 4.200 9.142 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.231 6.174 12.562 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.803 3.885 11.420 1.00 0.00 H new ATOM 925 N THR A 60 1.930 9.702 8.222 1.00 0.00 N ATOM 926 CA THR A 60 1.697 11.113 8.479 1.00 0.00 C ATOM 927 C THR A 60 0.198 11.391 8.606 1.00 0.00 C ATOM 928 O THR A 60 -0.275 11.792 9.669 1.00 0.00 O ATOM 929 CB THR A 60 2.372 11.915 7.364 1.00 0.00 C ATOM 930 OG1 THR A 60 3.764 11.791 7.641 1.00 0.00 O ATOM 931 CG2 THR A 60 2.101 13.417 7.477 1.00 0.00 C ATOM 0 H THR A 60 2.523 9.508 7.415 1.00 0.00 H new ATOM 0 HA THR A 60 2.134 11.420 9.429 1.00 0.00 H new ATOM 0 HB THR A 60 2.023 11.555 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.277 12.280 6.965 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.602 13.939 6.662 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.028 13.599 7.418 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.480 13.784 8.431 1.00 0.00 H new ATOM 939 N SER A 61 -0.508 11.168 7.507 1.00 0.00 N ATOM 940 CA SER A 61 -1.944 11.390 7.483 1.00 0.00 C ATOM 941 C SER A 61 -2.608 10.652 8.646 1.00 0.00 C ATOM 942 O SER A 61 -3.170 11.278 9.543 1.00 0.00 O ATOM 943 CB SER A 61 -2.548 10.937 6.152 1.00 0.00 C ATOM 944 OG SER A 61 -3.056 12.032 5.396 1.00 0.00 O ATOM 0 H SER A 61 -0.113 10.836 6.627 1.00 0.00 H new ATOM 0 HA SER A 61 -2.127 12.459 7.589 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.790 10.415 5.569 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.351 10.224 6.342 1.00 0.00 H new ATOM 0 HG SER A 61 -3.285 11.728 4.493 1.00 0.00 H new ATOM 950 N GLY A 62 -2.520 9.331 8.594 1.00 0.00 N ATOM 951 CA GLY A 62 -3.105 8.500 9.633 1.00 0.00 C ATOM 952 C GLY A 62 -4.489 7.998 9.218 1.00 0.00 C ATOM 953 O GLY A 62 -5.267 7.546 10.057 1.00 0.00 O ATOM 0 H GLY A 62 -2.052 8.815 7.848 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.452 7.651 9.836 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.183 9.070 10.559 1.00 0.00 H new ATOM 957 N GLN A 63 -4.755 8.093 7.924 1.00 0.00 N ATOM 958 CA GLN A 63 -6.032 7.653 7.387 1.00 0.00 C ATOM 959 C GLN A 63 -5.878 6.299 6.692 1.00 0.00 C ATOM 960 O GLN A 63 -4.770 5.777 6.580 1.00 0.00 O ATOM 961 CB GLN A 63 -6.614 8.697 6.432 1.00 0.00 C ATOM 962 CG GLN A 63 -6.343 10.115 6.938 1.00 0.00 C ATOM 963 CD GLN A 63 -6.670 11.153 5.863 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.792 11.271 5.398 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.631 11.897 5.495 1.00 0.00 N ATOM 0 H GLN A 63 -4.108 8.468 7.231 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.731 7.536 8.215 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.178 8.571 5.441 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.688 8.543 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.941 10.308 7.828 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.297 10.207 7.231 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.718 11.746 5.925 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.747 12.618 4.783 1.00 0.00 H new ATOM 974 N GLU A 64 -7.006 5.769 6.243 1.00 0.00 N ATOM 975 CA GLU A 64 -7.010 4.485 5.562 1.00 0.00 C ATOM 976 C GLU A 64 -7.761 4.592 4.233 1.00 0.00 C ATOM 977 O GLU A 64 -8.956 4.885 4.213 1.00 0.00 O ATOM 978 CB GLU A 64 -7.617 3.396 6.449 1.00 0.00 C ATOM 979 CG GLU A 64 -6.844 3.265 7.763 1.00 0.00 C ATOM 980 CD GLU A 64 -7.761 2.795 8.894 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.700 2.030 8.582 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.502 3.210 10.044 1.00 0.00 O ATOM 0 H GLU A 64 -7.923 6.205 6.337 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.978 4.203 5.352 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.660 3.632 6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.606 2.443 5.920 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.024 2.558 7.638 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.400 4.225 8.025 1.00 0.00 H new ATOM 989 N GLY A 65 -7.030 4.348 3.156 1.00 0.00 N ATOM 990 CA GLY A 65 -7.612 4.413 1.826 1.00 0.00 C ATOM 991 C GLY A 65 -6.969 3.384 0.895 1.00 0.00 C ATOM 992 O GLY A 65 -5.884 2.879 1.177 1.00 0.00 O ATOM 0 H GLY A 65 -6.040 4.105 3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.685 4.234 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.478 5.414 1.415 1.00 0.00 H new ATOM 996 N LEU A 66 -7.666 3.104 -0.197 1.00 0.00 N ATOM 997 CA LEU A 66 -7.176 2.143 -1.171 1.00 0.00 C ATOM 998 C LEU A 66 -5.994 2.751 -1.929 1.00 0.00 C ATOM 999 O LEU A 66 -6.013 3.932 -2.273 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.314 1.675 -2.080 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.395 0.820 -1.415 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.609 0.659 -2.332 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.830 -0.530 -0.970 1.00 0.00 C ATOM 0 H LEU A 66 -8.565 3.526 -0.429 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.809 1.247 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.790 2.554 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.884 1.105 -2.904 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.736 1.338 -0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.362 0.047 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.028 1.640 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.303 0.175 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.619 -1.118 -0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.445 -1.067 -1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.023 -0.369 -0.255 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.994 1.915 -2.169 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.806 2.355 -2.880 1.00 0.00 C ATOM 1017 C LEU A 67 -3.651 1.534 -4.162 1.00 0.00 C ATOM 1018 O LEU A 67 -4.006 0.357 -4.196 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.582 2.301 -1.963 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.815 3.614 -1.790 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.989 3.600 -0.502 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.955 3.913 -3.019 1.00 0.00 C ATOM 0 H LEU A 67 -4.982 0.936 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.905 3.398 -3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.904 1.959 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.894 1.550 -2.352 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.539 4.424 -1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.454 4.544 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.651 3.467 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.273 2.779 -0.538 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.421 4.851 -2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.237 3.106 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.593 3.995 -3.899 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.120 2.188 -5.185 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.914 1.533 -6.465 1.00 0.00 C ATOM 1036 C ALA A 68 -1.716 0.587 -6.363 1.00 0.00 C ATOM 1037 O ALA A 68 -0.580 1.033 -6.203 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.730 2.591 -7.556 1.00 0.00 C ATOM 0 H ALA A 68 -2.826 3.164 -5.153 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.784 0.934 -6.734 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.575 2.100 -8.517 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.620 3.218 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.864 3.209 -7.321 1.00 0.00 H new ATOM 1044 N ALA A 69 -2.010 -0.701 -6.458 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.971 -1.714 -6.378 1.00 0.00 C ATOM 1046 C ALA A 69 0.183 -1.329 -7.306 1.00 0.00 C ATOM 1047 O ALA A 69 1.329 -1.705 -7.066 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.564 -3.082 -6.721 1.00 0.00 C ATOM 0 H ALA A 69 -2.953 -1.067 -6.590 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.573 -1.776 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.785 -3.842 -6.661 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.359 -3.321 -6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.971 -3.059 -7.732 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.160 -0.584 -8.346 1.00 0.00 N ATOM 1055 CA GLY A 70 0.833 -0.144 -9.312 1.00 0.00 C ATOM 1056 C GLY A 70 1.378 1.239 -8.947 1.00 0.00 C ATOM 1057 O GLY A 70 1.661 2.050 -9.827 1.00 0.00 O ATOM 0 H GLY A 70 -1.112 -0.274 -8.541 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.651 -0.863 -9.351 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.389 -0.113 -10.307 1.00 0.00 H new ATOM 1061 N ALA A 71 1.507 1.464 -7.648 1.00 0.00 N ATOM 1062 CA ALA A 71 2.013 2.735 -7.156 1.00 0.00 C ATOM 1063 C ALA A 71 2.650 2.527 -5.780 1.00 0.00 C ATOM 1064 O ALA A 71 2.703 3.452 -4.971 1.00 0.00 O ATOM 1065 CB ALA A 71 0.876 3.759 -7.124 1.00 0.00 C ATOM 0 H ALA A 71 1.270 0.789 -6.921 1.00 0.00 H new ATOM 0 HA ALA A 71 2.784 3.125 -7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.255 4.712 -6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.477 3.892 -8.130 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.085 3.403 -6.464 1.00 0.00 H new ATOM 1071 N LEU A 72 3.116 1.307 -5.558 1.00 0.00 N ATOM 1072 CA LEU A 72 3.747 0.966 -4.294 1.00 0.00 C ATOM 1073 C LEU A 72 5.041 0.197 -4.566 1.00 0.00 C ATOM 1074 O LEU A 72 5.162 -0.481 -5.586 1.00 0.00 O ATOM 1075 CB LEU A 72 2.765 0.219 -3.389 1.00 0.00 C ATOM 1076 CG LEU A 72 1.452 0.941 -3.083 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.352 -0.055 -2.711 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.651 2.006 -2.002 1.00 0.00 C ATOM 0 H LEU A 72 3.069 0.543 -6.232 1.00 0.00 H new ATOM 0 HA LEU A 72 4.022 1.869 -3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.530 -0.739 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.265 0.001 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 72 1.127 1.456 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.571 0.485 -2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.187 -0.742 -3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.655 -0.618 -1.828 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.702 2.504 -1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.011 1.534 -1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.381 2.739 -2.344 1.00 0.00 H new ATOM 1090 N ARG A 73 5.976 0.327 -3.636 1.00 0.00 N ATOM 1091 CA ARG A 73 7.257 -0.348 -3.763 1.00 0.00 C ATOM 1092 C ARG A 73 7.745 -0.821 -2.392 1.00 0.00 C ATOM 1093 O ARG A 73 7.160 -0.475 -1.367 1.00 0.00 O ATOM 1094 CB ARG A 73 8.308 0.576 -4.381 1.00 0.00 C ATOM 1095 CG ARG A 73 8.499 1.834 -3.531 1.00 0.00 C ATOM 1096 CD ARG A 73 9.894 1.864 -2.903 1.00 0.00 C ATOM 1097 NE ARG A 73 10.326 3.265 -2.695 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.494 3.616 -2.143 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.356 2.673 -1.739 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.802 4.912 -1.994 1.00 0.00 N ATOM 0 H ARG A 73 5.872 0.890 -2.792 1.00 0.00 H new ATOM 0 HA ARG A 73 7.116 -1.207 -4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.256 0.046 -4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.003 0.857 -5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.355 2.720 -4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.742 1.866 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.885 1.333 -1.951 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.604 1.348 -3.549 1.00 0.00 H new ATOM 0 HE ARG A 73 9.694 4.009 -2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.123 1.687 -1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.246 2.942 -1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.146 5.631 -2.301 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.692 5.180 -1.573 1.00 0.00 H new ATOM 1114 N GLU A 74 8.813 -1.605 -2.419 1.00 0.00 N ATOM 1115 CA GLU A 74 9.387 -2.129 -1.191 1.00 0.00 C ATOM 1116 C GLU A 74 10.449 -1.169 -0.650 1.00 0.00 C ATOM 1117 O GLU A 74 11.546 -1.077 -1.199 1.00 0.00 O ATOM 1118 CB GLU A 74 9.972 -3.525 -1.411 1.00 0.00 C ATOM 1119 CG GLU A 74 10.009 -4.317 -0.102 1.00 0.00 C ATOM 1120 CD GLU A 74 11.270 -5.180 -0.019 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.622 -5.772 -1.061 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.853 -5.227 1.086 1.00 0.00 O ATOM 0 H GLU A 74 9.296 -1.890 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 74 8.592 -2.217 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.374 -4.062 -2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.980 -3.441 -1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.978 -3.630 0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.125 -4.951 -0.031 1.00 0.00 H new ATOM 1129 N ARG A 75 10.085 -0.478 0.421 1.00 0.00 N ATOM 1130 CA ARG A 75 10.993 0.471 1.043 1.00 0.00 C ATOM 1131 C ARG A 75 12.417 -0.086 1.056 1.00 0.00 C ATOM 1132 O ARG A 75 12.626 -1.258 1.368 1.00 0.00 O ATOM 1133 CB ARG A 75 10.562 0.786 2.477 1.00 0.00 C ATOM 1134 CG ARG A 75 11.440 1.883 3.084 1.00 0.00 C ATOM 1135 CD ARG A 75 11.017 2.190 4.522 1.00 0.00 C ATOM 1136 NE ARG A 75 12.023 3.061 5.170 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.833 3.685 6.341 1.00 0.00 C ATOM 1138 NH1 ARG A 75 10.675 3.539 6.998 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.802 4.457 6.853 1.00 0.00 N ATOM 0 H ARG A 75 9.174 -0.557 0.873 1.00 0.00 H new ATOM 0 HA ARG A 75 10.965 1.390 0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.519 1.103 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.626 -0.115 3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.484 1.569 3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.369 2.787 2.479 1.00 0.00 H new ATOM 0 HD2 ARG A 75 10.043 2.679 4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.910 1.262 5.084 1.00 0.00 H new ATOM 0 HE ARG A 75 12.916 3.195 4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 75 9.937 2.953 6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 75 10.531 4.014 7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.683 4.569 6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.658 4.932 7.744 1.00 0.00 H new