USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 425 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 76 HIS : no HE2:sc= -0.123 K(o=-0.68,f=-6.3!) USER MOD Set 1.2: A 77 ASN : amide:sc= -0.562 K(o=-0.68,f=-2) USER MOD Set 2.1: A 31 ASN : amide:sc= 0.461 K(o=0.38,f=-8.8!) USER MOD Set 2.2: A 34 ASN : amide:sc= -0.0817 K(o=0.38,f=-1.7) USER MOD Set 3.1: A 20 LYS NZ :NH3+ -160:sc=-9.88e-05 (180deg=-0.396) USER MOD Set 3.2: A 22 GLN : amide:sc= -0.541 K(o=-0.54,f=-4.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.16) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.133 K(o=-0.13,f=-0.95) USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= 1.34 (180deg=-0.251) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0.345 X(o=0.34,f=-0.066) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 25:sc= 0.275 USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -7.569 9.219 4.252 1.00 2.96 N ATOM 187 CA PRO A 14 -7.747 8.974 5.684 1.00 3.12 C ATOM 188 C PRO A 14 -7.423 10.211 6.518 1.00 3.16 C ATOM 189 O PRO A 14 -8.082 10.492 7.521 1.00 3.95 O ATOM 190 CB PRO A 14 -6.747 7.851 5.998 1.00 3.21 C ATOM 191 CG PRO A 14 -6.201 7.408 4.681 1.00 3.04 C ATOM 192 CD PRO A 14 -6.349 8.576 3.753 1.00 2.83 C ATOM 0 HA PRO A 14 -8.779 8.716 5.923 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -5.950 8.209 6.650 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -7.236 7.026 6.515 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -5.156 7.113 4.772 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -6.745 6.541 4.306 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -5.489 9.244 3.800 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -6.451 8.260 2.715 1.00 2.83 H new ATOM 200 N ASP A 15 -6.381 10.926 6.110 1.00 2.58 N ATOM 201 CA ASP A 15 -5.931 12.112 6.835 1.00 2.76 C ATOM 202 C ASP A 15 -5.143 13.052 5.930 1.00 2.80 C ATOM 203 O ASP A 15 -5.321 14.270 5.984 1.00 3.20 O ATOM 204 CB ASP A 15 -5.071 11.720 8.034 1.00 2.91 C ATOM 205 CG ASP A 15 -4.664 12.921 8.863 1.00 3.39 C ATOM 206 OD1 ASP A 15 -5.559 13.596 9.411 1.00 3.44 O ATOM 207 OD2 ASP A 15 -3.447 13.185 8.979 1.00 4.04 O ATOM 0 H ASP A 15 -5.830 10.706 5.280 1.00 2.58 H new ATOM 0 HA ASP A 15 -6.822 12.633 7.186 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -5.622 11.018 8.660 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -4.178 11.202 7.685 1.00 2.91 H new ATOM 212 N GLY A 16 -4.292 12.495 5.078 1.00 2.64 N ATOM 213 CA GLY A 16 -3.535 13.309 4.152 1.00 2.83 C ATOM 214 C GLY A 16 -3.393 12.611 2.822 1.00 2.74 C ATOM 215 O GLY A 16 -3.416 13.251 1.772 1.00 2.98 O ATOM 0 H GLY A 16 -4.114 11.493 5.013 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -4.032 14.269 4.013 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -2.549 13.518 4.566 1.00 2.83 H new ATOM 219 N TRP A 17 -3.108 11.317 2.889 1.00 2.43 N ATOM 220 CA TRP A 17 -2.856 10.534 1.687 1.00 2.32 C ATOM 221 C TRP A 17 -4.111 10.410 0.840 1.00 2.41 C ATOM 222 O TRP A 17 -5.220 10.287 1.352 1.00 2.63 O ATOM 223 CB TRP A 17 -2.378 9.122 2.023 1.00 2.37 C ATOM 224 CG TRP A 17 -0.947 9.034 2.440 1.00 2.21 C ATOM 225 CD1 TRP A 17 -0.482 8.744 3.685 1.00 2.46 C ATOM 226 CD2 TRP A 17 0.206 9.226 1.612 1.00 2.15 C ATOM 227 NE1 TRP A 17 0.887 8.727 3.683 1.00 2.74 N ATOM 228 CE2 TRP A 17 1.335 9.026 2.426 1.00 2.55 C ATOM 229 CE3 TRP A 17 0.397 9.540 0.261 1.00 2.02 C ATOM 230 CZ2 TRP A 17 2.634 9.135 1.944 1.00 2.86 C ATOM 231 CZ3 TRP A 17 1.691 9.648 -0.216 1.00 2.16 C ATOM 232 CH2 TRP A 17 2.791 9.445 0.622 1.00 2.62 C ATOM 0 H TRP A 17 -3.046 10.789 3.760 1.00 2.43 H new ATOM 0 HA TRP A 17 -2.079 11.064 1.135 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -3.001 8.722 2.823 1.00 2.37 H new ATOM 0 HB3 TRP A 17 -2.529 8.484 1.152 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -1.102 8.555 4.549 1.00 2.46 H new ATOM 0 HE1 TRP A 17 1.478 8.524 4.489 1.00 2.74 H new ATOM 0 HE3 TRP A 17 -0.447 9.695 -0.394 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 3.486 8.981 2.589 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 1.854 9.894 -1.255 1.00 2.16 H new ATOM 0 HH2 TRP A 17 3.788 9.535 0.216 1.00 2.62 H new ATOM 243 N GLU A 18 -3.892 10.335 -0.452 1.00 2.32 N ATOM 244 CA GLU A 18 -4.951 10.093 -1.416 1.00 2.54 C ATOM 245 C GLU A 18 -4.502 9.003 -2.375 1.00 2.34 C ATOM 246 O GLU A 18 -3.458 9.128 -3.010 1.00 2.07 O ATOM 247 CB GLU A 18 -5.289 11.368 -2.194 1.00 2.88 C ATOM 248 CG GLU A 18 -6.505 11.209 -3.093 1.00 3.57 C ATOM 249 CD GLU A 18 -6.935 12.502 -3.749 1.00 4.04 C ATOM 250 OE1 GLU A 18 -6.272 13.538 -3.534 1.00 3.72 O ATOM 251 OE2 GLU A 18 -7.941 12.491 -4.490 1.00 4.87 O ATOM 0 H GLU A 18 -2.968 10.440 -0.871 1.00 2.32 H new ATOM 0 HA GLU A 18 -5.849 9.778 -0.885 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -5.468 12.180 -1.490 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -4.430 11.656 -2.801 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -6.283 10.473 -3.866 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -7.334 10.814 -2.505 1.00 3.57 H new ATOM 258 N LYS A 19 -5.239 7.907 -2.412 1.00 2.59 N ATOM 259 CA LYS A 19 -4.835 6.771 -3.222 1.00 2.56 C ATOM 260 C LYS A 19 -5.757 6.563 -4.425 1.00 3.09 C ATOM 261 O LYS A 19 -6.980 6.477 -4.289 1.00 3.59 O ATOM 262 CB LYS A 19 -4.743 5.504 -2.362 1.00 2.67 C ATOM 263 CG LYS A 19 -6.056 5.039 -1.748 1.00 3.13 C ATOM 264 CD LYS A 19 -5.841 3.825 -0.852 1.00 3.46 C ATOM 265 CE LYS A 19 -5.165 2.686 -1.602 1.00 3.61 C ATOM 266 NZ LYS A 19 -4.849 1.536 -0.715 1.00 4.50 N ATOM 0 H LYS A 19 -6.110 7.779 -1.897 1.00 2.59 H new ATOM 0 HA LYS A 19 -3.845 6.988 -3.622 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -4.341 4.697 -2.975 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -4.028 5.681 -1.559 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -6.498 5.850 -1.168 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -6.764 4.791 -2.539 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -5.231 4.109 0.006 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -6.801 3.485 -0.462 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -5.814 2.351 -2.411 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -4.246 3.051 -2.061 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -4.390 0.786 -1.270 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -4.208 1.848 0.043 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -5.727 1.169 -0.296 1.00 4.50 H new ATOM 280 N LYS A 20 -5.149 6.498 -5.605 1.00 3.04 N ATOM 281 CA LYS A 20 -5.873 6.260 -6.848 1.00 3.61 C ATOM 282 C LYS A 20 -5.234 5.094 -7.604 1.00 3.64 C ATOM 283 O LYS A 20 -4.030 5.106 -7.862 1.00 3.30 O ATOM 284 CB LYS A 20 -5.871 7.530 -7.702 1.00 3.82 C ATOM 285 CG LYS A 20 -6.499 7.359 -9.074 1.00 4.51 C ATOM 286 CD LYS A 20 -6.557 8.682 -9.817 1.00 4.87 C ATOM 287 CE LYS A 20 -6.904 8.488 -11.282 1.00 5.62 C ATOM 288 NZ LYS A 20 -5.835 7.756 -12.010 1.00 6.54 N ATOM 0 H LYS A 20 -4.142 6.609 -5.726 1.00 3.04 H new ATOM 0 HA LYS A 20 -6.907 5.999 -6.622 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -6.404 8.315 -7.166 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -4.843 7.870 -7.825 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -5.923 6.638 -9.654 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -7.505 6.953 -8.969 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -7.299 9.330 -9.350 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -5.595 9.188 -9.735 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -7.842 7.938 -11.364 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -7.063 9.460 -11.750 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -5.928 7.931 -13.031 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -4.904 8.087 -11.685 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -5.924 6.737 -11.824 1.00 6.54 H new ATOM 302 N ILE A 21 -6.013 4.057 -7.876 1.00 4.13 N ATOM 303 CA ILE A 21 -5.487 2.845 -8.501 1.00 4.31 C ATOM 304 C ILE A 21 -5.371 2.984 -10.024 1.00 4.63 C ATOM 305 O ILE A 21 -6.300 3.433 -10.696 1.00 5.09 O ATOM 306 CB ILE A 21 -6.353 1.607 -8.150 1.00 4.79 C ATOM 307 CG1 ILE A 21 -5.830 0.357 -8.869 1.00 5.07 C ATOM 308 CG2 ILE A 21 -7.817 1.855 -8.492 1.00 5.31 C ATOM 309 CD1 ILE A 21 -6.627 -0.898 -8.575 1.00 5.07 C ATOM 0 H ILE A 21 -7.013 4.027 -7.675 1.00 4.13 H new ATOM 0 HA ILE A 21 -4.485 2.700 -8.098 1.00 4.31 H new ATOM 0 HB ILE A 21 -6.281 1.436 -7.076 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -5.838 0.538 -9.944 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -4.792 0.192 -8.582 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -8.405 0.973 -8.237 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -8.183 2.711 -7.925 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -7.912 2.058 -9.559 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -6.196 -1.738 -9.119 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -6.598 -1.105 -7.505 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -7.661 -0.754 -8.889 1.00 5.07 H new ATOM 321 N GLN A 22 -4.256 2.504 -10.562 1.00 4.51 N ATOM 322 CA GLN A 22 -4.052 2.429 -11.998 1.00 4.91 C ATOM 323 C GLN A 22 -4.295 1.002 -12.468 1.00 5.34 C ATOM 324 O GLN A 22 -4.132 0.070 -11.686 1.00 5.26 O ATOM 325 CB GLN A 22 -2.639 2.873 -12.362 1.00 4.62 C ATOM 326 CG GLN A 22 -2.378 4.348 -12.119 1.00 4.92 C ATOM 327 CD GLN A 22 -3.263 5.248 -12.962 1.00 5.22 C ATOM 328 OE1 GLN A 22 -4.466 5.360 -12.724 1.00 5.91 O ATOM 329 NE2 GLN A 22 -2.677 5.878 -13.965 1.00 5.09 N ATOM 0 H GLN A 22 -3.470 2.157 -10.013 1.00 4.51 H new ATOM 0 HA GLN A 22 -4.756 3.097 -12.494 1.00 4.91 H new ATOM 0 HB2 GLN A 22 -1.924 2.287 -11.784 1.00 4.62 H new ATOM 0 HB3 GLN A 22 -2.458 2.650 -13.413 1.00 4.62 H new ATOM 0 HG2 GLN A 22 -2.539 4.572 -11.065 1.00 4.92 H new ATOM 0 HG3 GLN A 22 -1.333 4.568 -12.335 1.00 4.92 H new ATOM 0 HE21 GLN A 22 -1.677 5.758 -14.128 1.00 5.09 H new ATOM 0 HE22 GLN A 22 -3.224 6.484 -14.576 1.00 5.09 H new ATOM 338 N SER A 23 -4.701 0.845 -13.726 1.00 5.91 N ATOM 339 CA SER A 23 -5.060 -0.462 -14.298 1.00 6.43 C ATOM 340 C SER A 23 -3.948 -1.514 -14.170 1.00 6.31 C ATOM 341 O SER A 23 -4.213 -2.715 -14.245 1.00 6.66 O ATOM 342 CB SER A 23 -5.433 -0.285 -15.767 1.00 6.96 C ATOM 343 OG SER A 23 -6.390 0.751 -15.919 1.00 6.98 O ATOM 0 H SER A 23 -4.792 1.619 -14.384 1.00 5.91 H new ATOM 0 HA SER A 23 -5.907 -0.836 -13.723 1.00 6.43 H new ATOM 0 HB2 SER A 23 -4.541 -0.051 -16.348 1.00 6.96 H new ATOM 0 HB3 SER A 23 -5.835 -1.219 -16.161 1.00 6.96 H new ATOM 0 HG SER A 23 -6.616 0.851 -16.867 1.00 6.98 H new ATOM 349 N ASP A 24 -2.726 -1.076 -13.909 1.00 5.90 N ATOM 350 CA ASP A 24 -1.616 -2.002 -13.688 1.00 5.89 C ATOM 351 C ASP A 24 -1.710 -2.629 -12.295 1.00 5.75 C ATOM 352 O ASP A 24 -0.999 -3.580 -11.979 1.00 6.08 O ATOM 353 CB ASP A 24 -0.276 -1.280 -13.860 1.00 5.59 C ATOM 354 CG ASP A 24 0.914 -2.197 -13.654 1.00 6.11 C ATOM 355 OD1 ASP A 24 0.962 -3.274 -14.286 1.00 6.50 O ATOM 356 OD2 ASP A 24 1.819 -1.835 -12.878 1.00 6.35 O ATOM 0 H ASP A 24 -2.474 -0.090 -13.844 1.00 5.90 H new ATOM 0 HA ASP A 24 -1.678 -2.799 -14.429 1.00 5.89 H new ATOM 0 HB2 ASP A 24 -0.227 -0.847 -14.859 1.00 5.59 H new ATOM 0 HB3 ASP A 24 -0.220 -0.454 -13.151 1.00 5.59 H new ATOM 361 N ASN A 25 -2.538 -1.997 -11.459 1.00 5.39 N ATOM 362 CA ASN A 25 -2.729 -2.344 -10.045 1.00 5.27 C ATOM 363 C ASN A 25 -1.700 -1.589 -9.220 1.00 4.75 C ATOM 364 O ASN A 25 -1.337 -1.976 -8.110 1.00 4.75 O ATOM 365 CB ASN A 25 -2.645 -3.855 -9.775 1.00 5.73 C ATOM 366 CG ASN A 25 -3.189 -4.225 -8.408 1.00 5.79 C ATOM 367 OD1 ASN A 25 -4.367 -4.020 -8.122 1.00 6.10 O ATOM 368 ND2 ASN A 25 -2.334 -4.758 -7.548 1.00 5.88 N ATOM 0 H ASN A 25 -3.111 -1.207 -11.754 1.00 5.39 H new ATOM 0 HA ASN A 25 -3.739 -2.051 -9.759 1.00 5.27 H new ATOM 0 HB2 ASN A 25 -3.203 -4.391 -10.543 1.00 5.73 H new ATOM 0 HB3 ASN A 25 -1.607 -4.179 -9.851 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -2.646 -5.014 -6.611 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -1.364 -4.913 -7.823 1.00 5.88 H new ATOM 375 N ARG A 26 -1.291 -0.455 -9.760 1.00 4.42 N ATOM 376 CA ARG A 26 -0.376 0.442 -9.076 1.00 3.96 C ATOM 377 C ARG A 26 -1.157 1.597 -8.481 1.00 3.59 C ATOM 378 O ARG A 26 -1.788 2.353 -9.221 1.00 3.63 O ATOM 379 CB ARG A 26 0.675 0.970 -10.066 1.00 3.97 C ATOM 380 CG ARG A 26 1.372 2.248 -9.613 1.00 4.31 C ATOM 381 CD ARG A 26 2.496 2.648 -10.560 1.00 4.08 C ATOM 382 NE ARG A 26 3.682 1.820 -10.372 1.00 4.30 N ATOM 383 CZ ARG A 26 4.829 1.974 -11.028 1.00 4.23 C ATOM 384 NH1 ARG A 26 4.930 2.839 -12.027 1.00 4.02 N ATOM 385 NH2 ARG A 26 5.876 1.233 -10.701 1.00 4.81 N ATOM 0 H ARG A 26 -1.582 -0.130 -10.682 1.00 4.42 H new ATOM 0 HA ARG A 26 0.134 -0.097 -8.278 1.00 3.96 H new ATOM 0 HB2 ARG A 26 1.426 0.197 -10.228 1.00 3.97 H new ATOM 0 HB3 ARG A 26 0.194 1.153 -11.027 1.00 3.97 H new ATOM 0 HG2 ARG A 26 0.644 3.057 -9.552 1.00 4.31 H new ATOM 0 HG3 ARG A 26 1.775 2.106 -8.610 1.00 4.31 H new ATOM 0 HD2 ARG A 26 2.151 2.561 -11.590 1.00 4.08 H new ATOM 0 HD3 ARG A 26 2.754 3.695 -10.397 1.00 4.08 H new ATOM 0 HE ARG A 26 3.628 1.067 -9.686 1.00 4.30 H new ATOM 0 HH11 ARG A 26 4.122 3.397 -12.302 1.00 4.02 H new ATOM 0 HH12 ARG A 26 5.816 2.946 -12.521 1.00 4.02 H new ATOM 0 HH21 ARG A 26 5.801 0.548 -9.949 1.00 4.81 H new ATOM 0 HH22 ARG A 26 6.758 1.347 -11.201 1.00 4.81 H new ATOM 399 N VAL A 27 -1.169 1.732 -7.164 1.00 3.34 N ATOM 400 CA VAL A 27 -1.898 2.830 -6.580 1.00 3.01 C ATOM 401 C VAL A 27 -1.003 4.048 -6.497 1.00 2.57 C ATOM 402 O VAL A 27 0.103 3.967 -5.980 1.00 2.50 O ATOM 403 CB VAL A 27 -2.451 2.471 -5.192 1.00 3.07 C ATOM 404 CG1 VAL A 27 -3.264 3.621 -4.630 1.00 2.85 C ATOM 405 CG2 VAL A 27 -3.301 1.214 -5.276 1.00 3.60 C ATOM 0 H VAL A 27 -0.697 1.114 -6.504 1.00 3.34 H new ATOM 0 HA VAL A 27 -2.752 3.051 -7.221 1.00 3.01 H new ATOM 0 HB VAL A 27 -1.612 2.283 -4.522 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -3.648 3.349 -3.647 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -2.632 4.504 -4.541 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -4.098 3.838 -5.298 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -3.687 0.969 -4.287 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -4.133 1.383 -5.959 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -2.693 0.387 -5.643 1.00 3.60 H new ATOM 415 N TYR A 28 -1.477 5.181 -6.981 1.00 2.50 N ATOM 416 CA TYR A 28 -0.735 6.407 -6.787 1.00 2.22 C ATOM 417 C TYR A 28 -1.180 7.013 -5.474 1.00 1.94 C ATOM 418 O TYR A 28 -2.335 6.851 -5.075 1.00 2.06 O ATOM 419 CB TYR A 28 -0.993 7.405 -7.921 1.00 2.55 C ATOM 420 CG TYR A 28 -0.256 7.116 -9.210 1.00 2.84 C ATOM 421 CD1 TYR A 28 -0.092 5.819 -9.678 1.00 3.16 C ATOM 422 CD2 TYR A 28 0.267 8.157 -9.968 1.00 3.17 C ATOM 423 CE1 TYR A 28 0.574 5.570 -10.860 1.00 3.71 C ATOM 424 CE2 TYR A 28 0.930 7.915 -11.153 1.00 3.80 C ATOM 425 CZ TYR A 28 1.081 6.619 -11.595 1.00 4.03 C ATOM 426 OH TYR A 28 1.733 6.370 -12.780 1.00 4.79 O ATOM 0 H TYR A 28 -2.351 5.276 -7.499 1.00 2.50 H new ATOM 0 HA TYR A 28 0.332 6.184 -6.780 1.00 2.22 H new ATOM 0 HB2 TYR A 28 -2.063 7.426 -8.129 1.00 2.55 H new ATOM 0 HB3 TYR A 28 -0.715 8.401 -7.577 1.00 2.55 H new ATOM 0 HD1 TYR A 28 -0.492 4.993 -9.108 1.00 3.16 H new ATOM 0 HD2 TYR A 28 0.152 9.174 -9.623 1.00 3.17 H new ATOM 0 HE1 TYR A 28 0.698 4.555 -11.208 1.00 3.71 H new ATOM 0 HE2 TYR A 28 1.328 8.736 -11.731 1.00 3.80 H new ATOM 0 HH TYR A 28 2.028 7.217 -13.175 1.00 4.79 H new ATOM 436 N PHE A 29 -0.294 7.732 -4.822 1.00 1.79 N ATOM 437 CA PHE A 29 -0.645 8.386 -3.581 1.00 1.73 C ATOM 438 C PHE A 29 -0.246 9.826 -3.630 1.00 1.86 C ATOM 439 O PHE A 29 0.847 10.164 -4.074 1.00 2.06 O ATOM 440 CB PHE A 29 -0.013 7.724 -2.359 1.00 1.99 C ATOM 441 CG PHE A 29 -0.266 6.264 -2.270 1.00 2.13 C ATOM 442 CD1 PHE A 29 0.329 5.421 -3.169 1.00 2.08 C ATOM 443 CD2 PHE A 29 -1.107 5.739 -1.310 1.00 2.60 C ATOM 444 CE1 PHE A 29 0.101 4.080 -3.132 1.00 2.45 C ATOM 445 CE2 PHE A 29 -1.342 4.374 -1.265 1.00 3.04 C ATOM 446 CZ PHE A 29 -0.729 3.547 -2.185 1.00 3.07 C ATOM 0 H PHE A 29 0.668 7.878 -5.127 1.00 1.79 H new ATOM 0 HA PHE A 29 -1.726 8.296 -3.475 1.00 1.73 H new ATOM 0 HB2 PHE A 29 1.063 7.896 -2.380 1.00 1.99 H new ATOM 0 HB3 PHE A 29 -0.395 8.205 -1.459 1.00 1.99 H new ATOM 0 HD1 PHE A 29 0.990 5.827 -3.920 1.00 2.08 H new ATOM 0 HD2 PHE A 29 -1.582 6.392 -0.593 1.00 2.60 H new ATOM 0 HE1 PHE A 29 0.578 3.434 -3.854 1.00 2.45 H new ATOM 0 HE2 PHE A 29 -2.000 3.960 -0.515 1.00 3.04 H new ATOM 0 HZ PHE A 29 -0.905 2.482 -2.157 1.00 3.07 H new ATOM 456 N VAL A 30 -1.078 10.640 -3.055 1.00 1.99 N ATOM 457 CA VAL A 30 -0.789 12.034 -2.893 1.00 2.34 C ATOM 458 C VAL A 30 -1.128 12.440 -1.470 1.00 2.41 C ATOM 459 O VAL A 30 -2.294 12.642 -1.140 1.00 2.51 O ATOM 460 CB VAL A 30 -1.609 12.910 -3.872 1.00 2.69 C ATOM 461 CG1 VAL A 30 -1.247 14.380 -3.707 1.00 3.20 C ATOM 462 CG2 VAL A 30 -1.391 12.467 -5.311 1.00 2.66 C ATOM 0 H VAL A 30 -1.983 10.354 -2.682 1.00 1.99 H new ATOM 0 HA VAL A 30 0.269 12.189 -3.106 1.00 2.34 H new ATOM 0 HB VAL A 30 -2.665 12.784 -3.634 1.00 2.69 H new ATOM 0 HG11 VAL A 30 -1.833 14.979 -4.403 1.00 3.20 H new ATOM 0 HG12 VAL A 30 -1.462 14.695 -2.686 1.00 3.20 H new ATOM 0 HG13 VAL A 30 -0.186 14.519 -3.913 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -1.978 13.098 -5.979 1.00 2.66 H new ATOM 0 HG22 VAL A 30 -0.334 12.556 -5.563 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -1.705 11.429 -5.424 1.00 2.66 H new ATOM 472 N ASN A 31 -0.116 12.686 -0.668 1.00 2.50 N ATOM 473 CA ASN A 31 -0.357 13.270 0.640 1.00 2.69 C ATOM 474 C ASN A 31 -0.295 14.778 0.499 1.00 3.18 C ATOM 475 O ASN A 31 0.639 15.301 -0.106 1.00 3.52 O ATOM 476 CB ASN A 31 0.687 12.783 1.648 1.00 2.82 C ATOM 477 CG ASN A 31 0.457 13.305 3.057 1.00 3.09 C ATOM 478 OD1 ASN A 31 0.458 14.512 3.299 1.00 3.51 O ATOM 479 ND2 ASN A 31 0.270 12.396 4.001 1.00 3.11 N ATOM 0 H ASN A 31 0.862 12.497 -0.888 1.00 2.50 H new ATOM 0 HA ASN A 31 -1.337 12.967 1.009 1.00 2.69 H new ATOM 0 HB2 ASN A 31 0.682 11.693 1.667 1.00 2.82 H new ATOM 0 HB3 ASN A 31 1.677 13.091 1.312 1.00 2.82 H new ATOM 0 HD21 ASN A 31 0.120 12.687 4.967 1.00 3.11 H new ATOM 0 HD22 ASN A 31 0.276 11.404 3.762 1.00 3.11 H new ATOM 486 N HIS A 32 -1.339 15.466 0.932 1.00 3.31 N ATOM 487 CA HIS A 32 -1.429 16.903 0.697 1.00 3.83 C ATOM 488 C HIS A 32 -0.890 17.707 1.874 1.00 4.20 C ATOM 489 O HIS A 32 -0.563 18.886 1.731 1.00 4.69 O ATOM 490 CB HIS A 32 -2.872 17.316 0.370 1.00 3.95 C ATOM 491 CG HIS A 32 -3.885 16.940 1.412 1.00 3.74 C ATOM 492 ND1 HIS A 32 -3.987 17.568 2.637 1.00 4.36 N ATOM 493 CD2 HIS A 32 -4.832 15.971 1.413 1.00 3.38 C ATOM 494 CE1 HIS A 32 -4.944 16.996 3.343 1.00 4.42 C ATOM 495 NE2 HIS A 32 -5.470 16.029 2.624 1.00 3.76 N ATOM 0 H HIS A 32 -2.126 15.063 1.441 1.00 3.31 H new ATOM 0 HA HIS A 32 -0.802 17.129 -0.165 1.00 3.83 H new ATOM 0 HB2 HIS A 32 -2.902 18.396 0.227 1.00 3.95 H new ATOM 0 HB3 HIS A 32 -3.160 16.861 -0.578 1.00 3.95 H new ATOM 0 HD2 HIS A 32 -5.044 15.282 0.609 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -5.244 17.275 4.342 1.00 4.42 H new ATOM 0 HE2 HIS A 32 -6.232 15.419 2.921 1.00 3.76 H new ATOM 504 N LYS A 33 -0.781 17.067 3.030 1.00 4.07 N ATOM 505 CA LYS A 33 -0.250 17.728 4.214 1.00 4.49 C ATOM 506 C LYS A 33 1.240 17.984 4.028 1.00 4.79 C ATOM 507 O LYS A 33 1.746 19.063 4.338 1.00 5.24 O ATOM 508 CB LYS A 33 -0.490 16.870 5.463 1.00 4.49 C ATOM 509 CG LYS A 33 -1.955 16.514 5.684 1.00 5.01 C ATOM 510 CD LYS A 33 -2.152 15.614 6.898 1.00 4.92 C ATOM 511 CE LYS A 33 -1.865 16.345 8.203 1.00 5.03 C ATOM 512 NZ LYS A 33 -2.158 15.501 9.394 1.00 5.02 N ATOM 0 H LYS A 33 -1.052 16.094 3.173 1.00 4.07 H new ATOM 0 HA LYS A 33 -0.765 18.679 4.350 1.00 4.49 H new ATOM 0 HB2 LYS A 33 0.090 15.951 5.380 1.00 4.49 H new ATOM 0 HB3 LYS A 33 -0.118 17.404 6.338 1.00 4.49 H new ATOM 0 HG2 LYS A 33 -2.534 17.428 5.814 1.00 5.01 H new ATOM 0 HG3 LYS A 33 -2.344 16.014 4.797 1.00 5.01 H new ATOM 0 HD2 LYS A 33 -3.176 15.240 6.910 1.00 4.92 H new ATOM 0 HD3 LYS A 33 -1.497 14.747 6.817 1.00 4.92 H new ATOM 0 HE2 LYS A 33 -0.819 16.651 8.224 1.00 5.03 H new ATOM 0 HE3 LYS A 33 -2.464 17.255 8.248 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 -2.986 15.882 9.895 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 -2.357 14.527 9.089 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 -1.336 15.503 10.032 1.00 5.02 H new ATOM 526 N ASN A 34 1.947 16.955 3.587 1.00 4.61 N ATOM 527 CA ASN A 34 3.399 17.032 3.465 1.00 4.97 C ATOM 528 C ASN A 34 3.791 17.179 2.003 1.00 4.94 C ATOM 529 O ASN A 34 4.963 17.381 1.687 1.00 5.32 O ATOM 530 CB ASN A 34 4.061 15.778 4.053 1.00 5.05 C ATOM 531 CG ASN A 34 3.735 15.559 5.523 1.00 5.12 C ATOM 532 OD1 ASN A 34 2.573 15.411 5.897 1.00 5.60 O ATOM 533 ND2 ASN A 34 4.759 15.521 6.363 1.00 4.96 N ATOM 0 H ASN A 34 1.544 16.060 3.308 1.00 4.61 H new ATOM 0 HA ASN A 34 3.744 17.903 4.022 1.00 4.97 H new ATOM 0 HB2 ASN A 34 3.741 14.906 3.483 1.00 5.05 H new ATOM 0 HB3 ASN A 34 5.142 15.857 3.935 1.00 5.05 H new ATOM 0 HD21 ASN A 34 4.597 15.365 7.358 1.00 4.96 H new ATOM 0 HD22 ASN A 34 5.709 15.648 6.015 1.00 4.96 H new ATOM 540 N ARG A 35 2.794 17.065 1.129 1.00 4.55 N ATOM 541 CA ARG A 35 2.978 17.193 -0.320 1.00 4.59 C ATOM 542 C ARG A 35 3.964 16.154 -0.844 1.00 4.46 C ATOM 543 O ARG A 35 5.168 16.399 -0.925 1.00 4.88 O ATOM 544 CB ARG A 35 3.442 18.605 -0.702 1.00 5.21 C ATOM 545 CG ARG A 35 3.516 18.825 -2.206 1.00 5.62 C ATOM 546 CD ARG A 35 3.917 20.248 -2.559 1.00 5.89 C ATOM 547 NE ARG A 35 3.905 20.470 -4.007 1.00 6.10 N ATOM 548 CZ ARG A 35 4.790 19.942 -4.856 1.00 6.21 C ATOM 549 NH1 ARG A 35 5.882 19.334 -4.401 1.00 6.16 N ATOM 550 NH2 ARG A 35 4.605 20.067 -6.165 1.00 6.62 N ATOM 0 H ARG A 35 1.829 16.880 1.404 1.00 4.55 H new ATOM 0 HA ARG A 35 2.009 17.015 -0.786 1.00 4.59 H new ATOM 0 HB2 ARG A 35 2.759 19.335 -0.268 1.00 5.21 H new ATOM 0 HB3 ARG A 35 4.424 18.788 -0.266 1.00 5.21 H new ATOM 0 HG2 ARG A 35 4.235 18.129 -2.638 1.00 5.62 H new ATOM 0 HG3 ARG A 35 2.547 18.601 -2.652 1.00 5.62 H new ATOM 0 HD2 ARG A 35 3.235 20.949 -2.078 1.00 5.89 H new ATOM 0 HD3 ARG A 35 4.913 20.453 -2.167 1.00 5.89 H new ATOM 0 HE ARG A 35 3.173 21.067 -4.392 1.00 6.10 H new ATOM 0 HH11 ARG A 35 6.048 19.268 -3.397 1.00 6.16 H new ATOM 0 HH12 ARG A 35 6.553 18.933 -5.056 1.00 6.16 H new ATOM 0 HH21 ARG A 35 3.789 20.565 -6.519 1.00 6.62 H new ATOM 0 HH22 ARG A 35 5.279 19.665 -6.816 1.00 6.62 H new ATOM 564 N THR A 36 3.453 14.988 -1.192 1.00 3.91 N ATOM 565 CA THR A 36 4.299 13.909 -1.673 1.00 3.75 C ATOM 566 C THR A 36 3.492 12.905 -2.494 1.00 3.20 C ATOM 567 O THR A 36 2.350 12.579 -2.150 1.00 2.85 O ATOM 568 CB THR A 36 5.019 13.192 -0.506 1.00 3.85 C ATOM 569 OG1 THR A 36 5.828 12.115 -0.997 1.00 4.03 O ATOM 570 CG2 THR A 36 4.022 12.663 0.513 1.00 4.12 C ATOM 0 H THR A 36 2.459 14.763 -1.151 1.00 3.91 H new ATOM 0 HA THR A 36 5.058 14.354 -2.317 1.00 3.75 H new ATOM 0 HB THR A 36 5.660 13.924 -0.015 1.00 3.85 H new ATOM 0 HG1 THR A 36 6.277 11.674 -0.246 1.00 4.03 H new ATOM 0 HG21 THR A 36 4.557 12.164 1.321 1.00 4.12 H new ATOM 0 HG22 THR A 36 3.442 13.492 0.919 1.00 4.12 H new ATOM 0 HG23 THR A 36 3.351 11.953 0.030 1.00 4.12 H new ATOM 578 N THR A 37 4.105 12.397 -3.557 1.00 3.20 N ATOM 579 CA THR A 37 3.490 11.373 -4.380 1.00 2.81 C ATOM 580 C THR A 37 4.268 10.068 -4.234 1.00 2.67 C ATOM 581 O THR A 37 5.479 10.091 -4.008 1.00 2.94 O ATOM 582 CB THR A 37 3.468 11.803 -5.861 1.00 3.04 C ATOM 583 OG1 THR A 37 2.932 13.128 -5.968 1.00 3.00 O ATOM 584 CG2 THR A 37 2.635 10.851 -6.709 1.00 3.63 C ATOM 0 H THR A 37 5.034 12.683 -3.867 1.00 3.20 H new ATOM 0 HA THR A 37 2.462 11.228 -4.048 1.00 2.81 H new ATOM 0 HB THR A 37 4.492 11.780 -6.232 1.00 3.04 H new ATOM 0 HG1 THR A 37 2.920 13.401 -6.909 1.00 3.00 H new ATOM 0 HG21 THR A 37 2.643 11.186 -7.746 1.00 3.63 H new ATOM 0 HG22 THR A 37 3.056 9.847 -6.649 1.00 3.63 H new ATOM 0 HG23 THR A 37 1.610 10.837 -6.340 1.00 3.63 H new ATOM 592 N GLN A 38 3.571 8.941 -4.299 1.00 2.38 N ATOM 593 CA GLN A 38 4.201 7.632 -4.082 1.00 2.46 C ATOM 594 C GLN A 38 3.531 6.531 -4.906 1.00 2.29 C ATOM 595 O GLN A 38 2.311 6.509 -5.043 1.00 2.10 O ATOM 596 CB GLN A 38 4.134 7.246 -2.598 1.00 2.65 C ATOM 597 CG GLN A 38 5.109 8.005 -1.714 1.00 3.07 C ATOM 598 CD GLN A 38 6.547 7.608 -1.965 1.00 3.33 C ATOM 599 OE1 GLN A 38 6.954 6.484 -1.675 1.00 3.86 O ATOM 600 NE2 GLN A 38 7.320 8.527 -2.521 1.00 3.46 N ATOM 0 H GLN A 38 2.572 8.900 -4.499 1.00 2.38 H new ATOM 0 HA GLN A 38 5.239 7.723 -4.402 1.00 2.46 H new ATOM 0 HB2 GLN A 38 3.121 7.418 -2.234 1.00 2.65 H new ATOM 0 HB3 GLN A 38 4.330 6.178 -2.502 1.00 2.65 H new ATOM 0 HG2 GLN A 38 4.995 9.075 -1.888 1.00 3.07 H new ATOM 0 HG3 GLN A 38 4.863 7.824 -0.668 1.00 3.07 H new ATOM 0 HE21 GLN A 38 6.939 9.446 -2.744 1.00 3.46 H new ATOM 0 HE22 GLN A 38 8.297 8.316 -2.726 1.00 3.46 H new ATOM 609 N TRP A 39 4.348 5.713 -5.563 1.00 2.49 N ATOM 610 CA TRP A 39 3.846 4.660 -6.446 1.00 2.56 C ATOM 611 C TRP A 39 3.598 3.336 -5.706 1.00 2.79 C ATOM 612 O TRP A 39 4.352 2.962 -4.806 1.00 3.11 O ATOM 613 CB TRP A 39 4.807 4.443 -7.628 1.00 2.89 C ATOM 614 CG TRP A 39 6.265 4.436 -7.258 1.00 3.16 C ATOM 615 CD1 TRP A 39 6.869 3.696 -6.281 1.00 3.81 C ATOM 616 CD2 TRP A 39 7.302 5.207 -7.874 1.00 3.25 C ATOM 617 NE1 TRP A 39 8.216 3.966 -6.248 1.00 4.19 N ATOM 618 CE2 TRP A 39 8.506 4.891 -7.218 1.00 3.84 C ATOM 619 CE3 TRP A 39 7.328 6.138 -8.916 1.00 3.30 C ATOM 620 CZ2 TRP A 39 9.722 5.470 -7.572 1.00 4.26 C ATOM 621 CZ3 TRP A 39 8.535 6.712 -9.266 1.00 3.84 C ATOM 622 CH2 TRP A 39 9.718 6.376 -8.596 1.00 4.21 C ATOM 0 H TRP A 39 5.365 5.758 -5.501 1.00 2.49 H new ATOM 0 HA TRP A 39 2.882 4.998 -6.825 1.00 2.56 H new ATOM 0 HB2 TRP A 39 4.563 3.495 -8.108 1.00 2.89 H new ATOM 0 HB3 TRP A 39 4.637 5.227 -8.366 1.00 2.89 H new ATOM 0 HD1 TRP A 39 6.362 3.000 -5.629 1.00 3.81 H new ATOM 0 HE1 TRP A 39 8.890 3.547 -5.607 1.00 4.19 H new ATOM 0 HE3 TRP A 39 6.421 6.404 -9.438 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 10.635 5.213 -7.056 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 8.567 7.432 -10.070 1.00 3.84 H new ATOM 0 HH2 TRP A 39 10.646 6.842 -8.894 1.00 4.21 H new ATOM 633 N GLU A 40 2.516 2.659 -6.107 1.00 2.82 N ATOM 634 CA GLU A 40 2.085 1.360 -5.549 1.00 3.21 C ATOM 635 C GLU A 40 1.520 1.478 -4.135 1.00 3.15 C ATOM 636 O GLU A 40 0.357 1.123 -3.908 1.00 3.33 O ATOM 637 CB GLU A 40 3.235 0.345 -5.524 1.00 3.55 C ATOM 638 CG GLU A 40 3.207 -0.670 -6.654 1.00 4.37 C ATOM 639 CD GLU A 40 3.747 -0.121 -7.955 1.00 4.74 C ATOM 640 OE1 GLU A 40 4.788 0.565 -7.929 1.00 5.22 O ATOM 641 OE2 GLU A 40 3.166 -0.412 -9.013 1.00 4.86 O ATOM 0 H GLU A 40 1.899 3.001 -6.844 1.00 2.82 H new ATOM 0 HA GLU A 40 1.294 1.013 -6.214 1.00 3.21 H new ATOM 0 HB2 GLU A 40 4.181 0.886 -5.562 1.00 3.55 H new ATOM 0 HB3 GLU A 40 3.211 -0.188 -4.574 1.00 3.55 H new ATOM 0 HG2 GLU A 40 3.791 -1.544 -6.365 1.00 4.37 H new ATOM 0 HG3 GLU A 40 2.182 -1.008 -6.806 1.00 4.37 H new ATOM 648 N ASP A 41 2.358 2.029 -3.243 1.00 3.06 N ATOM 649 CA ASP A 41 2.111 2.231 -1.816 1.00 3.14 C ATOM 650 C ASP A 41 3.285 3.070 -1.276 1.00 3.37 C ATOM 651 O ASP A 41 4.387 2.995 -1.828 1.00 3.87 O ATOM 652 CB ASP A 41 2.002 0.884 -1.094 1.00 3.72 C ATOM 653 CG ASP A 41 1.626 1.020 0.373 1.00 4.51 C ATOM 654 OD1 ASP A 41 2.534 1.168 1.214 1.00 4.99 O ATOM 655 OD2 ASP A 41 0.409 1.006 0.688 1.00 4.85 O ATOM 0 H ASP A 41 3.281 2.364 -3.521 1.00 3.06 H new ATOM 0 HA ASP A 41 1.167 2.750 -1.647 1.00 3.14 H new ATOM 0 HB2 ASP A 41 1.257 0.268 -1.598 1.00 3.72 H new ATOM 0 HB3 ASP A 41 2.954 0.359 -1.171 1.00 3.72 H new ATOM 930 N GLY A 60 5.377 -0.411 1.374 1.00 3.16 N ATOM 931 CA GLY A 60 5.292 -0.243 -0.061 1.00 3.32 C ATOM 932 C GLY A 60 4.770 -1.491 -0.728 1.00 3.18 C ATOM 933 O GLY A 60 4.984 -1.712 -1.923 1.00 4.03 O ATOM 0 HA2 GLY A 60 4.637 0.597 -0.293 1.00 3.32 H new ATOM 0 HA3 GLY A 60 6.277 0.001 -0.460 1.00 3.32 H new ATOM 937 N TRP A 61 4.044 -2.274 0.045 1.00 2.47 N ATOM 938 CA TRP A 61 3.369 -3.458 -0.451 1.00 2.71 C ATOM 939 C TRP A 61 1.884 -3.194 -0.429 1.00 3.28 C ATOM 940 O TRP A 61 1.428 -2.283 0.258 1.00 3.41 O ATOM 941 CB TRP A 61 3.657 -4.676 0.431 1.00 2.23 C ATOM 942 CG TRP A 61 4.995 -5.293 0.199 1.00 2.41 C ATOM 943 CD1 TRP A 61 6.199 -4.677 0.259 1.00 2.88 C ATOM 944 CD2 TRP A 61 5.252 -6.652 -0.135 1.00 3.08 C ATOM 945 NE1 TRP A 61 7.200 -5.559 -0.038 1.00 3.83 N ATOM 946 CE2 TRP A 61 6.648 -6.797 -0.272 1.00 3.89 C ATOM 947 CE3 TRP A 61 4.430 -7.758 -0.341 1.00 3.50 C ATOM 948 CZ2 TRP A 61 7.233 -8.019 -0.596 1.00 4.89 C ATOM 949 CZ3 TRP A 61 5.004 -8.962 -0.672 1.00 4.40 C ATOM 950 CH2 TRP A 61 6.398 -9.091 -0.793 1.00 5.02 C ATOM 0 H TRP A 61 3.905 -2.106 1.041 1.00 2.47 H new ATOM 0 HA TRP A 61 3.727 -3.670 -1.459 1.00 2.71 H new ATOM 0 HB2 TRP A 61 3.582 -4.379 1.477 1.00 2.23 H new ATOM 0 HB3 TRP A 61 2.887 -5.428 0.257 1.00 2.23 H new ATOM 0 HD1 TRP A 61 6.347 -3.636 0.506 1.00 2.88 H new ATOM 0 HE1 TRP A 61 8.194 -5.336 -0.079 1.00 3.83 H new ATOM 0 HE3 TRP A 61 3.358 -7.670 -0.242 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 8.304 -8.120 -0.689 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 4.374 -9.822 -0.842 1.00 4.40 H new ATOM 0 HH2 TRP A 61 6.821 -10.052 -1.046 1.00 5.02 H new ATOM 961 N GLU A 62 1.120 -4.006 -1.113 1.00 4.13 N ATOM 962 CA GLU A 62 -0.313 -3.824 -1.107 1.00 5.13 C ATOM 963 C GLU A 62 -1.026 -5.101 -0.708 1.00 5.51 C ATOM 964 O GLU A 62 -0.791 -6.160 -1.284 1.00 5.47 O ATOM 965 CB GLU A 62 -0.818 -3.376 -2.480 1.00 6.22 C ATOM 966 CG GLU A 62 -2.335 -3.261 -2.539 1.00 6.87 C ATOM 967 CD GLU A 62 -2.865 -2.948 -3.916 1.00 7.77 C ATOM 968 OE1 GLU A 62 -2.599 -1.842 -4.422 1.00 7.78 O ATOM 969 OE2 GLU A 62 -3.587 -3.797 -4.481 1.00 8.64 O ATOM 0 H GLU A 62 1.456 -4.789 -1.674 1.00 4.13 H new ATOM 0 HA GLU A 62 -0.533 -3.048 -0.374 1.00 5.13 H new ATOM 0 HB2 GLU A 62 -0.375 -2.412 -2.729 1.00 6.22 H new ATOM 0 HB3 GLU A 62 -0.482 -4.086 -3.236 1.00 6.22 H new ATOM 0 HG2 GLU A 62 -2.775 -4.196 -2.194 1.00 6.87 H new ATOM 0 HG3 GLU A 62 -2.659 -2.482 -1.849 1.00 6.87 H new ATOM 976 N ILE A 63 -2.048 -4.937 0.113 1.00 6.21 N ATOM 977 CA ILE A 63 -2.985 -6.012 0.336 1.00 6.86 C ATOM 978 C ILE A 63 -3.921 -6.079 -0.861 1.00 8.06 C ATOM 979 O ILE A 63 -4.625 -5.113 -1.167 1.00 8.83 O ATOM 980 CB ILE A 63 -3.799 -5.857 1.641 1.00 7.28 C ATOM 981 CG1 ILE A 63 -4.427 -4.463 1.738 1.00 8.01 C ATOM 982 CG2 ILE A 63 -2.914 -6.135 2.847 1.00 6.40 C ATOM 983 CD1 ILE A 63 -5.396 -4.317 2.892 1.00 8.75 C ATOM 0 H ILE A 63 -2.245 -4.079 0.628 1.00 6.21 H new ATOM 0 HA ILE A 63 -2.417 -6.935 0.448 1.00 6.86 H new ATOM 0 HB ILE A 63 -4.610 -6.585 1.627 1.00 7.28 H new ATOM 0 HG12 ILE A 63 -3.634 -3.722 1.844 1.00 8.01 H new ATOM 0 HG13 ILE A 63 -4.948 -4.242 0.806 1.00 8.01 H new ATOM 0 HG21 ILE A 63 -3.498 -6.023 3.760 1.00 6.40 H new ATOM 0 HG22 ILE A 63 -2.526 -7.152 2.787 1.00 6.40 H new ATOM 0 HG23 ILE A 63 -2.083 -5.430 2.859 1.00 6.40 H new ATOM 0 HD11 ILE A 63 -5.802 -3.306 2.900 1.00 8.75 H new ATOM 0 HD12 ILE A 63 -6.209 -5.034 2.777 1.00 8.75 H new ATOM 0 HD13 ILE A 63 -4.875 -4.506 3.831 1.00 8.75 H new ATOM 995 N ARG A 64 -3.982 -7.226 -1.497 1.00 8.35 N ATOM 996 CA ARG A 64 -4.903 -7.404 -2.595 1.00 9.58 C ATOM 997 C ARG A 64 -6.028 -8.300 -2.119 1.00 10.31 C ATOM 998 O ARG A 64 -5.791 -9.438 -1.729 1.00 10.04 O ATOM 999 CB ARG A 64 -4.177 -8.021 -3.798 1.00 9.70 C ATOM 1000 CG ARG A 64 -4.920 -7.893 -5.124 1.00 11.04 C ATOM 1001 CD ARG A 64 -6.136 -8.805 -5.195 1.00 11.57 C ATOM 1002 NE ARG A 64 -5.790 -10.206 -4.955 1.00 12.22 N ATOM 1003 CZ ARG A 64 -5.102 -10.968 -5.811 1.00 12.91 C ATOM 1004 NH1 ARG A 64 -4.784 -10.508 -7.018 1.00 13.11 N ATOM 1005 NH2 ARG A 64 -4.759 -12.198 -5.466 1.00 13.54 N ATOM 0 H ARG A 64 -3.411 -8.042 -1.276 1.00 8.35 H new ATOM 0 HA ARG A 64 -5.309 -6.445 -2.915 1.00 9.58 H new ATOM 0 HB2 ARG A 64 -3.200 -7.548 -3.897 1.00 9.70 H new ATOM 0 HB3 ARG A 64 -4.001 -9.078 -3.596 1.00 9.70 H new ATOM 0 HG2 ARG A 64 -5.236 -6.859 -5.263 1.00 11.04 H new ATOM 0 HG3 ARG A 64 -4.241 -8.132 -5.943 1.00 11.04 H new ATOM 0 HD2 ARG A 64 -6.873 -8.483 -4.459 1.00 11.57 H new ATOM 0 HD3 ARG A 64 -6.602 -8.710 -6.176 1.00 11.57 H new ATOM 0 HE ARG A 64 -6.093 -10.629 -4.078 1.00 12.22 H new ATOM 0 HH11 ARG A 64 -5.065 -9.568 -7.296 1.00 13.11 H new ATOM 0 HH12 ARG A 64 -4.259 -11.096 -7.666 1.00 13.11 H new ATOM 0 HH21 ARG A 64 -5.020 -12.562 -4.549 1.00 13.54 H new ATOM 0 HH22 ARG A 64 -4.234 -12.782 -6.117 1.00 13.54 H new ATOM 1019 N TYR A 65 -7.237 -7.778 -2.109 1.00 11.33 N ATOM 1020 CA TYR A 65 -8.374 -8.536 -1.623 1.00 12.16 C ATOM 1021 C TYR A 65 -9.151 -9.135 -2.783 1.00 13.00 C ATOM 1022 O TYR A 65 -9.524 -8.438 -3.724 1.00 13.74 O ATOM 1023 CB TYR A 65 -9.276 -7.654 -0.739 1.00 13.01 C ATOM 1024 CG TYR A 65 -9.641 -6.313 -1.345 1.00 13.25 C ATOM 1025 CD1 TYR A 65 -10.720 -6.182 -2.212 1.00 13.90 C ATOM 1026 CD2 TYR A 65 -8.911 -5.172 -1.034 1.00 12.98 C ATOM 1027 CE1 TYR A 65 -11.055 -4.957 -2.755 1.00 14.26 C ATOM 1028 CE2 TYR A 65 -9.242 -3.944 -1.572 1.00 13.34 C ATOM 1029 CZ TYR A 65 -10.312 -3.841 -2.433 1.00 13.97 C ATOM 1030 OH TYR A 65 -10.643 -2.618 -2.970 1.00 14.44 O ATOM 0 H TYR A 65 -7.459 -6.836 -2.430 1.00 11.33 H new ATOM 0 HA TYR A 65 -8.007 -9.358 -1.008 1.00 12.16 H new ATOM 0 HB2 TYR A 65 -10.194 -8.200 -0.521 1.00 13.01 H new ATOM 0 HB3 TYR A 65 -8.773 -7.482 0.213 1.00 13.01 H new ATOM 0 HD1 TYR A 65 -11.306 -7.053 -2.465 1.00 13.90 H new ATOM 0 HD2 TYR A 65 -8.070 -5.247 -0.360 1.00 12.98 H new ATOM 0 HE1 TYR A 65 -11.895 -4.874 -3.429 1.00 14.26 H new ATOM 0 HE2 TYR A 65 -8.664 -3.068 -1.319 1.00 13.34 H new ATOM 0 HH TYR A 65 -10.020 -1.937 -2.641 1.00 14.44 H new ATOM 1040 N THR A 66 -9.425 -10.420 -2.699 1.00 13.03 N ATOM 1041 CA THR A 66 -10.240 -11.089 -3.688 1.00 13.96 C ATOM 1042 C THR A 66 -11.674 -11.135 -3.195 1.00 14.98 C ATOM 1043 O THR A 66 -11.902 -11.020 -1.988 1.00 14.85 O ATOM 1044 CB THR A 66 -9.736 -12.520 -3.943 1.00 13.59 C ATOM 1045 OG1 THR A 66 -9.486 -13.169 -2.690 1.00 13.39 O ATOM 1046 CG2 THR A 66 -8.467 -12.506 -4.784 1.00 13.76 C ATOM 0 H THR A 66 -9.091 -11.025 -1.949 1.00 13.03 H new ATOM 0 HA THR A 66 -10.180 -10.536 -4.625 1.00 13.96 H new ATOM 0 HB THR A 66 -10.502 -13.068 -4.492 1.00 13.59 H new ATOM 0 HG1 THR A 66 -9.166 -14.081 -2.852 1.00 13.39 H new ATOM 0 HG21 THR A 66 -8.130 -13.529 -4.951 1.00 13.76 H new ATOM 0 HG22 THR A 66 -8.671 -12.030 -5.743 1.00 13.76 H new ATOM 0 HG23 THR A 66 -7.690 -11.949 -4.261 1.00 13.76 H new ATOM 1054 N ALA A 67 -12.619 -11.077 -4.128 1.00 16.10 N ATOM 1055 CA ALA A 67 -14.047 -10.969 -3.810 1.00 17.22 C ATOM 1056 C ALA A 67 -14.489 -11.888 -2.661 1.00 17.28 C ATOM 1057 O ALA A 67 -15.384 -11.529 -1.895 1.00 18.01 O ATOM 1058 CB ALA A 67 -14.879 -11.239 -5.056 1.00 18.28 C ATOM 0 H ALA A 67 -12.421 -11.103 -5.128 1.00 16.10 H new ATOM 0 HA ALA A 67 -14.214 -9.949 -3.465 1.00 17.22 H new ATOM 0 HB1 ALA A 67 -15.938 -11.157 -4.811 1.00 18.28 H new ATOM 0 HB2 ALA A 67 -14.627 -10.510 -5.827 1.00 18.28 H new ATOM 0 HB3 ALA A 67 -14.668 -12.243 -5.424 1.00 18.28 H new ATOM 1064 N ALA A 68 -13.855 -13.054 -2.523 1.00 16.59 N ATOM 1065 CA ALA A 68 -14.197 -13.989 -1.449 1.00 16.65 C ATOM 1066 C ALA A 68 -13.817 -13.418 -0.079 1.00 16.08 C ATOM 1067 O ALA A 68 -14.254 -13.914 0.960 1.00 16.33 O ATOM 1068 CB ALA A 68 -13.512 -15.329 -1.672 1.00 16.16 C ATOM 0 H ALA A 68 -13.106 -13.372 -3.138 1.00 16.59 H new ATOM 0 HA ALA A 68 -15.276 -14.140 -1.465 1.00 16.65 H new ATOM 0 HB1 ALA A 68 -13.777 -16.012 -0.865 1.00 16.16 H new ATOM 0 HB2 ALA A 68 -13.836 -15.749 -2.624 1.00 16.16 H new ATOM 0 HB3 ALA A 68 -12.431 -15.187 -1.687 1.00 16.16 H new ATOM 1074 N GLY A 69 -13.066 -12.332 -0.098 1.00 15.48 N ATOM 1075 CA GLY A 69 -12.701 -11.636 1.118 1.00 15.06 C ATOM 1076 C GLY A 69 -11.344 -12.043 1.645 1.00 13.81 C ATOM 1077 O GLY A 69 -11.075 -11.927 2.838 1.00 13.55 O ATOM 0 H GLY A 69 -12.695 -11.912 -0.950 1.00 15.48 H new ATOM 0 HA2 GLY A 69 -12.705 -10.562 0.931 1.00 15.06 H new ATOM 0 HA3 GLY A 69 -13.455 -11.830 1.881 1.00 15.06 H new ATOM 1081 N GLU A 70 -10.471 -12.493 0.756 1.00 13.16 N ATOM 1082 CA GLU A 70 -9.121 -12.863 1.153 1.00 12.00 C ATOM 1083 C GLU A 70 -8.141 -11.760 0.778 1.00 11.18 C ATOM 1084 O GLU A 70 -8.120 -11.305 -0.365 1.00 11.42 O ATOM 1085 CB GLU A 70 -8.701 -14.181 0.500 1.00 11.89 C ATOM 1086 CG GLU A 70 -7.369 -14.712 1.008 1.00 11.79 C ATOM 1087 CD GLU A 70 -7.456 -15.266 2.416 1.00 12.10 C ATOM 1088 OE1 GLU A 70 -8.106 -16.316 2.603 1.00 12.42 O ATOM 1089 OE2 GLU A 70 -6.876 -14.658 3.341 1.00 12.16 O ATOM 0 H GLU A 70 -10.671 -12.610 -0.237 1.00 13.16 H new ATOM 0 HA GLU A 70 -9.110 -12.997 2.235 1.00 12.00 H new ATOM 0 HB2 GLU A 70 -9.474 -14.929 0.679 1.00 11.89 H new ATOM 0 HB3 GLU A 70 -8.639 -14.039 -0.579 1.00 11.89 H new ATOM 0 HG2 GLU A 70 -7.015 -15.494 0.336 1.00 11.79 H new ATOM 0 HG3 GLU A 70 -6.630 -13.911 0.983 1.00 11.79 H new ATOM 1096 N ARG A 71 -7.309 -11.360 1.725 1.00 10.32 N ATOM 1097 CA ARG A 71 -6.282 -10.367 1.459 1.00 9.47 C ATOM 1098 C ARG A 71 -4.941 -11.052 1.229 1.00 8.45 C ATOM 1099 O ARG A 71 -4.469 -11.813 2.077 1.00 7.94 O ATOM 1100 CB ARG A 71 -6.174 -9.350 2.607 1.00 9.27 C ATOM 1101 CG ARG A 71 -7.394 -8.451 2.753 1.00 9.66 C ATOM 1102 CD ARG A 71 -8.519 -9.139 3.510 1.00 10.46 C ATOM 1103 NE ARG A 71 -9.799 -8.450 3.338 1.00 11.63 N ATOM 1104 CZ ARG A 71 -10.915 -8.784 3.986 1.00 12.53 C ATOM 1105 NH1 ARG A 71 -10.871 -9.648 4.996 1.00 12.45 N ATOM 1106 NH2 ARG A 71 -12.073 -8.222 3.648 1.00 13.61 N ATOM 0 H ARG A 71 -7.325 -11.707 2.684 1.00 10.32 H new ATOM 0 HA ARG A 71 -6.564 -9.822 0.558 1.00 9.47 H new ATOM 0 HB2 ARG A 71 -6.018 -9.888 3.542 1.00 9.27 H new ATOM 0 HB3 ARG A 71 -5.294 -8.728 2.446 1.00 9.27 H new ATOM 0 HG2 ARG A 71 -7.111 -7.537 3.275 1.00 9.66 H new ATOM 0 HG3 ARG A 71 -7.748 -8.157 1.765 1.00 9.66 H new ATOM 0 HD2 ARG A 71 -8.612 -10.168 3.164 1.00 10.46 H new ATOM 0 HD3 ARG A 71 -8.270 -9.181 4.570 1.00 10.46 H new ATOM 0 HE ARG A 71 -9.839 -7.668 2.684 1.00 11.63 H new ATOM 0 HH11 ARG A 71 -9.981 -10.058 5.278 1.00 12.45 H new ATOM 0 HH12 ARG A 71 -11.728 -9.900 5.489 1.00 12.45 H new ATOM 0 HH21 ARG A 71 -12.106 -7.536 2.894 1.00 13.61 H new ATOM 0 HH22 ARG A 71 -12.927 -8.477 4.143 1.00 13.61 H new ATOM 1120 N PHE A 72 -4.299 -10.720 0.119 1.00 8.37 N ATOM 1121 CA PHE A 72 -2.966 -11.216 -0.181 1.00 7.66 C ATOM 1122 C PHE A 72 -1.975 -10.060 -0.107 1.00 6.65 C ATOM 1123 O PHE A 72 -2.379 -8.909 0.046 1.00 6.63 O ATOM 1124 CB PHE A 72 -2.914 -11.846 -1.583 1.00 8.43 C ATOM 1125 CG PHE A 72 -3.868 -12.990 -1.791 1.00 9.43 C ATOM 1126 CD1 PHE A 72 -5.216 -12.760 -2.014 1.00 10.27 C ATOM 1127 CD2 PHE A 72 -3.410 -14.297 -1.772 1.00 9.66 C ATOM 1128 CE1 PHE A 72 -6.090 -13.812 -2.211 1.00 11.22 C ATOM 1129 CE2 PHE A 72 -4.278 -15.353 -1.968 1.00 10.58 C ATOM 1130 CZ PHE A 72 -5.619 -15.111 -2.189 1.00 11.34 C ATOM 0 H PHE A 72 -4.685 -10.103 -0.595 1.00 8.37 H new ATOM 0 HA PHE A 72 -2.707 -11.983 0.549 1.00 7.66 H new ATOM 0 HB2 PHE A 72 -3.127 -11.074 -2.322 1.00 8.43 H new ATOM 0 HB3 PHE A 72 -1.900 -12.197 -1.772 1.00 8.43 H new ATOM 0 HD1 PHE A 72 -5.588 -11.746 -2.034 1.00 10.27 H new ATOM 0 HD2 PHE A 72 -2.362 -14.493 -1.602 1.00 9.66 H new ATOM 0 HE1 PHE A 72 -7.139 -13.619 -2.382 1.00 11.22 H new ATOM 0 HE2 PHE A 72 -3.908 -16.367 -1.948 1.00 10.58 H new ATOM 0 HZ PHE A 72 -6.299 -15.936 -2.344 1.00 11.34 H new ATOM 1140 N PHE A 73 -0.708 -10.351 -0.347 1.00 6.01 N ATOM 1141 CA PHE A 73 0.317 -9.326 -0.437 1.00 5.13 C ATOM 1142 C PHE A 73 0.718 -9.101 -1.885 1.00 5.65 C ATOM 1143 O PHE A 73 0.598 -10.001 -2.717 1.00 6.52 O ATOM 1144 CB PHE A 73 1.557 -9.708 0.371 1.00 4.45 C ATOM 1145 CG PHE A 73 1.406 -9.526 1.852 1.00 4.17 C ATOM 1146 CD1 PHE A 73 1.666 -8.299 2.441 1.00 3.56 C ATOM 1147 CD2 PHE A 73 1.038 -10.586 2.660 1.00 4.87 C ATOM 1148 CE1 PHE A 73 1.558 -8.133 3.808 1.00 3.96 C ATOM 1149 CE2 PHE A 73 0.924 -10.427 4.026 1.00 5.10 C ATOM 1150 CZ PHE A 73 1.189 -9.199 4.601 1.00 4.77 C ATOM 0 H PHE A 73 -0.362 -11.301 -0.484 1.00 6.01 H new ATOM 0 HA PHE A 73 -0.103 -8.408 -0.025 1.00 5.13 H new ATOM 0 HB2 PHE A 73 1.803 -10.750 0.168 1.00 4.45 H new ATOM 0 HB3 PHE A 73 2.400 -9.109 0.027 1.00 4.45 H new ATOM 0 HD1 PHE A 73 1.957 -7.462 1.824 1.00 3.56 H new ATOM 0 HD2 PHE A 73 0.837 -11.550 2.217 1.00 4.87 H new ATOM 0 HE1 PHE A 73 1.762 -7.171 4.254 1.00 3.96 H new ATOM 0 HE2 PHE A 73 0.628 -11.261 4.645 1.00 5.10 H new ATOM 0 HZ PHE A 73 1.107 -9.074 5.671 1.00 4.77 H new ATOM 1160 N VAL A 74 1.174 -7.895 -2.175 1.00 5.35 N ATOM 1161 CA VAL A 74 1.629 -7.530 -3.513 1.00 6.10 C ATOM 1162 C VAL A 74 2.883 -6.669 -3.423 1.00 5.48 C ATOM 1163 O VAL A 74 2.858 -5.585 -2.839 1.00 4.99 O ATOM 1164 CB VAL A 74 0.547 -6.757 -4.310 1.00 7.04 C ATOM 1165 CG1 VAL A 74 1.079 -6.322 -5.670 1.00 7.95 C ATOM 1166 CG2 VAL A 74 -0.711 -7.595 -4.483 1.00 7.82 C ATOM 0 H VAL A 74 1.241 -7.139 -1.493 1.00 5.35 H new ATOM 0 HA VAL A 74 1.842 -8.460 -4.041 1.00 6.10 H new ATOM 0 HB VAL A 74 0.290 -5.866 -3.736 1.00 7.04 H new ATOM 0 HG11 VAL A 74 0.301 -5.782 -6.209 1.00 7.95 H new ATOM 0 HG12 VAL A 74 1.943 -5.672 -5.532 1.00 7.95 H new ATOM 0 HG13 VAL A 74 1.374 -7.201 -6.243 1.00 7.95 H new ATOM 0 HG21 VAL A 74 -1.452 -7.027 -5.046 1.00 7.82 H new ATOM 0 HG22 VAL A 74 -0.467 -8.509 -5.024 1.00 7.82 H new ATOM 0 HG23 VAL A 74 -1.116 -7.850 -3.504 1.00 7.82 H new ATOM 1176 N ASP A 75 3.964 -7.133 -4.034 1.00 5.85 N ATOM 1177 CA ASP A 75 5.202 -6.364 -4.086 1.00 5.76 C ATOM 1178 C ASP A 75 5.479 -5.895 -5.511 1.00 6.84 C ATOM 1179 O ASP A 75 5.184 -6.608 -6.474 1.00 7.86 O ATOM 1180 CB ASP A 75 6.378 -7.200 -3.574 1.00 6.10 C ATOM 1181 CG ASP A 75 7.072 -8.017 -4.647 1.00 6.71 C ATOM 1182 OD1 ASP A 75 7.853 -7.439 -5.426 1.00 7.37 O ATOM 1183 OD2 ASP A 75 6.841 -9.233 -4.710 1.00 6.77 O ATOM 0 H ASP A 75 4.010 -8.039 -4.501 1.00 5.85 H new ATOM 0 HA ASP A 75 5.087 -5.491 -3.443 1.00 5.76 H new ATOM 0 HB2 ASP A 75 7.107 -6.536 -3.110 1.00 6.10 H new ATOM 0 HB3 ASP A 75 6.019 -7.873 -2.795 1.00 6.10 H new ATOM 1188 N HIS A 76 5.974 -4.669 -5.655 1.00 6.72 N ATOM 1189 CA HIS A 76 6.225 -4.130 -6.995 1.00 7.83 C ATOM 1190 C HIS A 76 7.650 -4.406 -7.486 1.00 8.41 C ATOM 1191 O HIS A 76 7.982 -4.118 -8.636 1.00 9.33 O ATOM 1192 CB HIS A 76 5.903 -2.624 -7.080 1.00 7.77 C ATOM 1193 CG HIS A 76 6.883 -1.679 -6.423 1.00 7.48 C ATOM 1194 ND1 HIS A 76 6.783 -0.312 -6.551 1.00 6.96 N ATOM 1195 CD2 HIS A 76 7.964 -1.893 -5.633 1.00 7.98 C ATOM 1196 CE1 HIS A 76 7.753 0.269 -5.876 1.00 7.17 C ATOM 1197 NE2 HIS A 76 8.486 -0.666 -5.307 1.00 7.80 N ATOM 0 H HIS A 76 6.205 -4.041 -4.885 1.00 6.72 H new ATOM 0 HA HIS A 76 5.545 -4.660 -7.661 1.00 7.83 H new ATOM 0 HB2 HIS A 76 5.823 -2.353 -8.133 1.00 7.77 H new ATOM 0 HB3 HIS A 76 4.922 -2.461 -6.633 1.00 7.77 H new ATOM 0 HD1 HIS A 76 6.066 0.177 -7.087 1.00 6.96 H new ATOM 0 HD2 HIS A 76 8.345 -2.853 -5.318 1.00 7.98 H new ATOM 0 HE1 HIS A 76 7.920 1.333 -5.801 1.00 7.17 H new ATOM 1206 N ASN A 77 8.489 -4.930 -6.609 1.00 8.08 N ATOM 1207 CA ASN A 77 9.888 -5.198 -6.944 1.00 8.90 C ATOM 1208 C ASN A 77 9.986 -6.371 -7.908 1.00 9.93 C ATOM 1209 O ASN A 77 10.728 -6.340 -8.890 1.00 10.94 O ATOM 1210 CB ASN A 77 10.681 -5.521 -5.676 1.00 8.45 C ATOM 1211 CG ASN A 77 10.129 -4.820 -4.454 1.00 7.50 C ATOM 1212 OD1 ASN A 77 10.197 -3.599 -4.329 1.00 7.73 O ATOM 1213 ND2 ASN A 77 9.545 -5.592 -3.556 1.00 6.58 N ATOM 0 H ASN A 77 8.230 -5.181 -5.655 1.00 8.08 H new ATOM 0 HA ASN A 77 10.304 -4.308 -7.416 1.00 8.90 H new ATOM 0 HB2 ASN A 77 10.670 -6.598 -5.509 1.00 8.45 H new ATOM 0 HB3 ASN A 77 11.722 -5.231 -5.818 1.00 8.45 H new ATOM 0 HD21 ASN A 77 9.129 -5.179 -2.721 1.00 6.58 H new ATOM 0 HD22 ASN A 77 9.510 -6.602 -3.697 1.00 6.58 H new ATOM 1220 N THR A 78 9.227 -7.404 -7.605 1.00 9.72 N ATOM 1221 CA THR A 78 9.208 -8.607 -8.411 1.00 10.73 C ATOM 1222 C THR A 78 7.877 -8.734 -9.150 1.00 11.01 C ATOM 1223 O THR A 78 7.683 -9.662 -9.938 1.00 11.95 O ATOM 1224 CB THR A 78 9.444 -9.853 -7.543 1.00 10.67 C ATOM 1225 OG1 THR A 78 10.319 -9.526 -6.454 1.00 10.53 O ATOM 1226 CG2 THR A 78 10.059 -10.975 -8.366 1.00 11.27 C ATOM 0 H THR A 78 8.607 -7.433 -6.795 1.00 9.72 H new ATOM 0 HA THR A 78 10.014 -8.535 -9.141 1.00 10.73 H new ATOM 0 HB THR A 78 8.482 -10.190 -7.156 1.00 10.67 H new ATOM 0 HG1 THR A 78 10.466 -10.322 -5.902 1.00 10.53 H new ATOM 0 HG21 THR A 78 10.217 -11.847 -7.731 1.00 11.27 H new ATOM 0 HG22 THR A 78 9.387 -11.238 -9.183 1.00 11.27 H new ATOM 0 HG23 THR A 78 11.014 -10.645 -8.774 1.00 11.27 H new ATOM 1234 N ARG A 79 6.948 -7.824 -8.840 1.00 10.29 N ATOM 1235 CA ARG A 79 5.609 -7.848 -9.427 1.00 10.67 C ATOM 1236 C ARG A 79 4.908 -9.145 -9.038 1.00 10.71 C ATOM 1237 O ARG A 79 4.650 -10.011 -9.874 1.00 11.68 O ATOM 1238 CB ARG A 79 5.703 -7.709 -10.954 1.00 11.99 C ATOM 1239 CG ARG A 79 4.694 -6.745 -11.559 1.00 12.21 C ATOM 1240 CD ARG A 79 3.323 -7.376 -11.721 1.00 11.82 C ATOM 1241 NE ARG A 79 2.382 -6.440 -12.336 1.00 12.37 N ATOM 1242 CZ ARG A 79 1.151 -6.758 -12.734 1.00 12.82 C ATOM 1243 NH1 ARG A 79 0.719 -8.012 -12.656 1.00 12.79 N ATOM 1244 NH2 ARG A 79 0.360 -5.822 -13.241 1.00 13.45 N ATOM 0 H ARG A 79 7.102 -7.059 -8.183 1.00 10.29 H new ATOM 0 HA ARG A 79 5.026 -7.009 -9.047 1.00 10.67 H new ATOM 0 HB2 ARG A 79 6.707 -7.376 -11.215 1.00 11.99 H new ATOM 0 HB3 ARG A 79 5.565 -8.691 -11.406 1.00 11.99 H new ATOM 0 HG2 ARG A 79 4.613 -5.862 -10.925 1.00 12.21 H new ATOM 0 HG3 ARG A 79 5.054 -6.408 -12.531 1.00 12.21 H new ATOM 0 HD2 ARG A 79 3.402 -8.273 -12.335 1.00 11.82 H new ATOM 0 HD3 ARG A 79 2.946 -7.689 -10.747 1.00 11.82 H new ATOM 0 HE ARG A 79 2.690 -5.477 -12.469 1.00 12.37 H new ATOM 0 HH11 ARG A 79 1.331 -8.740 -12.289 1.00 12.79 H new ATOM 0 HH12 ARG A 79 -0.225 -8.246 -12.963 1.00 12.79 H new ATOM 0 HH21 ARG A 79 0.695 -4.862 -13.325 1.00 13.45 H new ATOM 0 HH22 ARG A 79 -0.583 -6.062 -13.547 1.00 13.45 H new ATOM 1258 N ARG A 80 4.724 -9.323 -7.737 1.00 9.69 N ATOM 1259 CA ARG A 80 4.205 -10.576 -7.201 1.00 9.70 C ATOM 1260 C ARG A 80 3.026 -10.348 -6.276 1.00 8.81 C ATOM 1261 O ARG A 80 3.115 -9.545 -5.347 1.00 7.78 O ATOM 1262 CB ARG A 80 5.274 -11.311 -6.395 1.00 9.56 C ATOM 1263 CG ARG A 80 6.477 -11.780 -7.187 1.00 9.92 C ATOM 1264 CD ARG A 80 7.480 -12.456 -6.266 1.00 10.39 C ATOM 1265 NE ARG A 80 7.802 -11.609 -5.117 1.00 11.07 N ATOM 1266 CZ ARG A 80 8.593 -11.965 -4.111 1.00 11.53 C ATOM 1267 NH1 ARG A 80 9.157 -13.166 -4.095 1.00 11.38 N ATOM 1268 NH2 ARG A 80 8.805 -11.112 -3.116 1.00 12.29 N ATOM 0 H ARG A 80 4.927 -8.615 -7.031 1.00 9.69 H new ATOM 0 HA ARG A 80 3.894 -11.167 -8.063 1.00 9.70 H new ATOM 0 HB2 ARG A 80 5.619 -10.654 -5.597 1.00 9.56 H new ATOM 0 HB3 ARG A 80 4.814 -12.177 -5.918 1.00 9.56 H new ATOM 0 HG2 ARG A 80 6.161 -12.475 -7.965 1.00 9.92 H new ATOM 0 HG3 ARG A 80 6.945 -10.932 -7.687 1.00 9.92 H new ATOM 0 HD2 ARG A 80 7.074 -13.406 -5.918 1.00 10.39 H new ATOM 0 HD3 ARG A 80 8.391 -12.682 -6.820 1.00 10.39 H new ATOM 0 HE ARG A 80 7.389 -10.677 -5.086 1.00 11.07 H new ATOM 0 HH11 ARG A 80 8.984 -13.821 -4.858 1.00 11.38 H new ATOM 0 HH12 ARG A 80 9.764 -13.434 -3.320 1.00 11.38 H new ATOM 0 HH21 ARG A 80 8.362 -10.193 -3.129 1.00 12.29 H new ATOM 0 HH22 ARG A 80 9.411 -11.375 -2.339 1.00 12.29 H new ATOM 1282 N THR A 81 2.056 -11.244 -6.361 1.00 9.29 N ATOM 1283 CA THR A 81 1.051 -11.345 -5.324 1.00 8.71 C ATOM 1284 C THR A 81 1.259 -12.677 -4.599 1.00 8.67 C ATOM 1285 O THR A 81 1.868 -13.594 -5.157 1.00 9.43 O ATOM 1286 CB THR A 81 -0.389 -11.232 -5.877 1.00 9.53 C ATOM 1287 OG1 THR A 81 -1.325 -11.160 -4.794 1.00 9.44 O ATOM 1288 CG2 THR A 81 -0.738 -12.409 -6.777 1.00 10.34 C ATOM 0 H THR A 81 1.946 -11.904 -7.131 1.00 9.29 H new ATOM 0 HA THR A 81 1.167 -10.509 -4.634 1.00 8.71 H new ATOM 0 HB THR A 81 -0.445 -10.322 -6.474 1.00 9.53 H new ATOM 0 HG1 THR A 81 -0.875 -10.813 -3.995 1.00 9.44 H new ATOM 0 HG21 THR A 81 -1.757 -12.295 -7.147 1.00 10.34 H new ATOM 0 HG22 THR A 81 -0.048 -12.440 -7.620 1.00 10.34 H new ATOM 0 HG23 THR A 81 -0.660 -13.337 -6.210 1.00 10.34 H new ATOM 1296 N THR A 82 0.958 -12.711 -3.313 1.00 7.87 N ATOM 1297 CA THR A 82 1.324 -13.850 -2.486 1.00 7.87 C ATOM 1298 C THR A 82 0.560 -13.823 -1.168 1.00 7.43 C ATOM 1299 O THR A 82 0.092 -12.774 -0.754 1.00 6.80 O ATOM 1300 CB THR A 82 2.847 -13.849 -2.226 1.00 7.49 C ATOM 1301 OG1 THR A 82 3.209 -14.903 -1.326 1.00 7.60 O ATOM 1302 CG2 THR A 82 3.314 -12.509 -1.673 1.00 7.78 C ATOM 0 H THR A 82 0.464 -11.968 -2.819 1.00 7.87 H new ATOM 0 HA THR A 82 1.059 -14.765 -3.016 1.00 7.87 H new ATOM 0 HB THR A 82 3.342 -14.016 -3.182 1.00 7.49 H new ATOM 0 HG1 THR A 82 4.177 -14.887 -1.176 1.00 7.60 H new ATOM 0 HG21 THR A 82 4.390 -12.541 -1.501 1.00 7.78 H new ATOM 0 HG22 THR A 82 3.085 -11.720 -2.389 1.00 7.78 H new ATOM 0 HG23 THR A 82 2.802 -12.305 -0.732 1.00 7.78 H new ATOM 1310 N PHE A 83 0.353 -14.987 -0.561 1.00 7.93 N ATOM 1311 CA PHE A 83 -0.420 -15.077 0.675 1.00 7.83 C ATOM 1312 C PHE A 83 0.242 -14.273 1.796 1.00 7.12 C ATOM 1313 O PHE A 83 -0.424 -13.535 2.522 1.00 6.86 O ATOM 1314 CB PHE A 83 -0.578 -16.538 1.102 1.00 8.66 C ATOM 1315 CG PHE A 83 -1.499 -16.726 2.275 1.00 9.20 C ATOM 1316 CD1 PHE A 83 -2.817 -16.303 2.213 1.00 9.56 C ATOM 1317 CD2 PHE A 83 -1.043 -17.314 3.444 1.00 9.56 C ATOM 1318 CE1 PHE A 83 -3.665 -16.468 3.291 1.00 10.23 C ATOM 1319 CE2 PHE A 83 -1.886 -17.482 4.526 1.00 10.21 C ATOM 1320 CZ PHE A 83 -3.198 -17.056 4.451 1.00 10.53 C ATOM 0 H PHE A 83 0.708 -15.880 -0.903 1.00 7.93 H new ATOM 0 HA PHE A 83 -1.407 -14.655 0.485 1.00 7.83 H new ATOM 0 HB2 PHE A 83 -0.955 -17.116 0.258 1.00 8.66 H new ATOM 0 HB3 PHE A 83 0.403 -16.943 1.352 1.00 8.66 H new ATOM 0 HD1 PHE A 83 -3.186 -15.838 1.311 1.00 9.56 H new ATOM 0 HD2 PHE A 83 -0.017 -17.645 3.510 1.00 9.56 H new ATOM 0 HE1 PHE A 83 -4.691 -16.138 3.227 1.00 10.23 H new ATOM 0 HE2 PHE A 83 -1.519 -17.946 5.430 1.00 10.21 H new ATOM 0 HZ PHE A 83 -3.857 -17.182 5.297 1.00 10.53 H new ATOM 1330 N GLU A 84 1.555 -14.400 1.909 1.00 7.12 N ATOM 1331 CA GLU A 84 2.313 -13.677 2.925 1.00 6.82 C ATOM 1332 C GLU A 84 3.611 -13.117 2.330 1.00 6.39 C ATOM 1333 O GLU A 84 3.550 -12.422 1.322 1.00 6.58 O ATOM 1334 CB GLU A 84 2.585 -14.583 4.134 1.00 7.49 C ATOM 1335 CG GLU A 84 3.099 -15.965 3.769 1.00 8.08 C ATOM 1336 CD GLU A 84 3.354 -16.829 4.983 1.00 8.96 C ATOM 1337 OE1 GLU A 84 4.075 -16.376 5.895 1.00 9.19 O ATOM 1338 OE2 GLU A 84 2.849 -17.972 5.027 1.00 9.57 O ATOM 0 H GLU A 84 2.122 -14.999 1.308 1.00 7.12 H new ATOM 0 HA GLU A 84 1.721 -12.831 3.273 1.00 6.82 H new ATOM 0 HB2 GLU A 84 3.313 -14.096 4.783 1.00 7.49 H new ATOM 0 HB3 GLU A 84 1.665 -14.689 4.709 1.00 7.49 H new ATOM 0 HG2 GLU A 84 2.374 -16.459 3.122 1.00 8.08 H new ATOM 0 HG3 GLU A 84 4.022 -15.866 3.197 1.00 8.08 H new