USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 410 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 17 CYS SG : rot -143:sc= -0.409 USER MOD Set 1.2: A 20 CYS SG : rot -141:sc= -6.07! USER MOD Set 1.3: A 22 SER OG : rot -73:sc= 0.642 USER MOD Set 1.4: A 40 HIS : no HE2:sc= -0.68 K(o=-13,f=-20!) USER MOD Set 1.5: A 43 CYS SG : rot -168:sc= -6.95! USER MOD Set 2.1: A 35 CYS SG : rot -108:sc= -28! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.0543 K(o=-47,f=-50) USER MOD Set 2.3: A 54 CYS SG : rot -117:sc= -0.0972 USER MOD Set 2.4: A 57 CYS SG : rot -85:sc= -19.1! USER MOD Single : A 13 THR OG1 : rot 73:sc= 0.805 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -94:sc= 0.255 USER MOD Single : A 36 MET CE :methyl -174:sc= 0 (180deg=-0.0465) USER MOD Single : A 41 GLN : amide:sc= 0.1 X(o=0.1,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -39:sc= 0.512 USER MOD Single : A 51 ASN : amide:sc= -0.566 K(o=-0.57,f=-5.3!) USER MOD Single : A 52 LYS NZ :NH3+ -95:sc= 0.988 (180deg=-1.09) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 10.622 -9.677 -5.482 1.00 2.18 N ATOM 160 CA ASP A 12 10.941 -8.259 -5.492 1.00 2.39 C ATOM 161 C ASP A 12 9.614 -7.536 -5.679 1.00 2.18 C ATOM 162 O ASP A 12 8.860 -7.909 -6.572 1.00 2.37 O ATOM 163 CB ASP A 12 11.927 -7.897 -6.611 1.00 2.90 C ATOM 164 CG ASP A 12 12.453 -6.474 -6.413 1.00 3.29 C ATOM 165 OD1 ASP A 12 13.474 -6.139 -7.048 1.00 3.97 O ATOM 166 OD2 ASP A 12 11.834 -5.739 -5.605 1.00 3.76 O ATOM 0 HA ASP A 12 11.433 -7.968 -4.564 1.00 2.39 H new ATOM 0 HB2 ASP A 12 12.758 -8.602 -6.615 1.00 2.90 H new ATOM 0 HB3 ASP A 12 11.435 -7.979 -7.580 1.00 2.90 H new ATOM 171 N THR A 13 9.307 -6.572 -4.805 1.00 2.05 N ATOM 172 CA THR A 13 8.113 -5.728 -4.823 1.00 1.88 C ATOM 173 C THR A 13 6.878 -6.448 -5.390 1.00 1.86 C ATOM 174 O THR A 13 6.241 -5.961 -6.321 1.00 2.18 O ATOM 175 CB THR A 13 8.458 -4.436 -5.579 1.00 2.13 C ATOM 176 OG1 THR A 13 9.693 -3.940 -5.098 1.00 2.90 O ATOM 177 CG2 THR A 13 7.438 -3.317 -5.345 1.00 2.26 C ATOM 0 H THR A 13 9.922 -6.349 -4.022 1.00 2.05 H new ATOM 0 HA THR A 13 7.826 -5.482 -3.801 1.00 1.88 H new ATOM 0 HB THR A 13 8.477 -4.694 -6.638 1.00 2.13 H new ATOM 0 HG1 THR A 13 10.423 -4.505 -5.427 1.00 2.90 H new ATOM 0 HG21 THR A 13 7.736 -2.430 -5.905 1.00 2.26 H new ATOM 0 HG22 THR A 13 6.454 -3.645 -5.681 1.00 2.26 H new ATOM 0 HG23 THR A 13 7.397 -3.078 -4.282 1.00 2.26 H new ATOM 185 N GLU A 14 6.531 -7.608 -4.820 1.00 1.62 N ATOM 186 CA GLU A 14 5.456 -8.431 -5.355 1.00 1.61 C ATOM 187 C GLU A 14 4.205 -8.215 -4.502 1.00 1.39 C ATOM 188 O GLU A 14 3.358 -7.406 -4.863 1.00 1.76 O ATOM 189 CB GLU A 14 5.904 -9.896 -5.472 1.00 1.60 C ATOM 190 CG GLU A 14 5.007 -10.627 -6.477 1.00 1.56 C ATOM 191 CD GLU A 14 5.364 -12.109 -6.580 1.00 2.64 C ATOM 192 OE1 GLU A 14 6.329 -12.412 -7.312 1.00 3.53 O ATOM 193 OE2 GLU A 14 4.658 -12.913 -5.930 1.00 3.64 O ATOM 0 H GLU A 14 6.982 -7.992 -3.990 1.00 1.62 H new ATOM 0 HA GLU A 14 5.202 -8.135 -6.373 1.00 1.61 H new ATOM 0 HB2 GLU A 14 6.944 -9.945 -5.795 1.00 1.60 H new ATOM 0 HB3 GLU A 14 5.849 -10.383 -4.498 1.00 1.60 H new ATOM 0 HG2 GLU A 14 3.964 -10.524 -6.176 1.00 1.56 H new ATOM 0 HG3 GLU A 14 5.104 -10.160 -7.457 1.00 1.56 H new ATOM 200 N GLU A 15 4.112 -8.863 -3.338 1.00 0.97 N ATOM 201 CA GLU A 15 2.972 -8.743 -2.433 1.00 0.84 C ATOM 202 C GLU A 15 3.522 -8.570 -1.019 1.00 0.61 C ATOM 203 O GLU A 15 3.410 -9.450 -0.162 1.00 0.63 O ATOM 204 CB GLU A 15 2.046 -9.967 -2.560 1.00 0.93 C ATOM 205 CG GLU A 15 1.130 -9.888 -3.791 1.00 2.33 C ATOM 206 CD GLU A 15 -0.351 -9.856 -3.403 1.00 2.77 C ATOM 207 OE1 GLU A 15 -0.985 -10.929 -3.470 1.00 2.84 O ATOM 208 OE2 GLU A 15 -0.833 -8.756 -3.048 1.00 4.20 O ATOM 0 H GLU A 15 4.837 -9.493 -2.996 1.00 0.97 H new ATOM 0 HA GLU A 15 2.360 -7.877 -2.687 1.00 0.84 H new ATOM 0 HB2 GLU A 15 2.651 -10.872 -2.619 1.00 0.93 H new ATOM 0 HB3 GLU A 15 1.435 -10.051 -1.661 1.00 0.93 H new ATOM 0 HG2 GLU A 15 1.373 -8.995 -4.367 1.00 2.33 H new ATOM 0 HG3 GLU A 15 1.317 -10.745 -4.438 1.00 2.33 H new ATOM 215 N LYS A 16 4.146 -7.415 -0.771 1.00 0.55 N ATOM 216 CA LYS A 16 4.793 -7.132 0.503 1.00 0.51 C ATOM 217 C LYS A 16 4.375 -5.745 0.978 1.00 0.45 C ATOM 218 O LYS A 16 4.573 -4.763 0.264 1.00 0.53 O ATOM 219 CB LYS A 16 6.319 -7.280 0.364 1.00 0.82 C ATOM 220 CG LYS A 16 6.653 -8.667 -0.208 1.00 0.94 C ATOM 221 CD LYS A 16 8.089 -9.142 0.027 1.00 1.40 C ATOM 222 CE LYS A 16 9.072 -8.527 -0.961 1.00 1.68 C ATOM 223 NZ LYS A 16 10.384 -9.202 -0.862 1.00 2.15 N ATOM 0 H LYS A 16 4.214 -6.655 -1.448 1.00 0.55 H new ATOM 0 HA LYS A 16 4.477 -7.850 1.260 1.00 0.51 H new ATOM 0 HB2 LYS A 16 6.712 -6.502 -0.290 1.00 0.82 H new ATOM 0 HB3 LYS A 16 6.797 -7.151 1.335 1.00 0.82 H new ATOM 0 HG2 LYS A 16 5.970 -9.396 0.229 1.00 0.94 H new ATOM 0 HG3 LYS A 16 6.463 -8.655 -1.281 1.00 0.94 H new ATOM 0 HD2 LYS A 16 8.392 -8.887 1.043 1.00 1.40 H new ATOM 0 HD3 LYS A 16 8.128 -10.228 -0.054 1.00 1.40 H new ATOM 0 HE2 LYS A 16 8.684 -8.617 -1.976 1.00 1.68 H new ATOM 0 HE3 LYS A 16 9.186 -7.462 -0.757 1.00 1.68 H new ATOM 0 HZ1 LYS A 16 11.046 -8.774 -1.540 1.00 2.15 H new ATOM 0 HZ2 LYS A 16 10.758 -9.094 0.102 1.00 2.15 H new ATOM 0 HZ3 LYS A 16 10.271 -10.213 -1.078 1.00 2.15 H new ATOM 237 N CYS A 17 3.784 -5.664 2.171 1.00 0.41 N ATOM 238 CA CYS A 17 3.432 -4.410 2.810 1.00 0.39 C ATOM 239 C CYS A 17 4.733 -3.726 3.219 1.00 0.43 C ATOM 240 O CYS A 17 5.428 -4.175 4.133 1.00 0.53 O ATOM 241 CB CYS A 17 2.583 -4.722 4.053 1.00 0.48 C ATOM 242 SG CYS A 17 2.111 -3.205 4.923 1.00 0.62 S ATOM 0 H CYS A 17 3.536 -6.485 2.723 1.00 0.41 H new ATOM 0 HA CYS A 17 2.863 -3.762 2.144 1.00 0.39 H new ATOM 0 HB2 CYS A 17 1.687 -5.268 3.757 1.00 0.48 H new ATOM 0 HB3 CYS A 17 3.144 -5.371 4.726 1.00 0.48 H new ATOM 0 HG CYS A 17 2.131 -3.416 6.206 1.00 0.62 H new ATOM 247 N THR A 18 5.040 -2.591 2.594 1.00 0.50 N ATOM 248 CA THR A 18 6.218 -1.802 2.913 1.00 0.60 C ATOM 249 C THR A 18 5.835 -0.692 3.904 1.00 0.55 C ATOM 250 O THR A 18 6.512 0.331 4.021 1.00 0.65 O ATOM 251 CB THR A 18 6.781 -1.261 1.596 1.00 0.77 C ATOM 252 OG1 THR A 18 5.727 -0.637 0.897 1.00 0.85 O ATOM 253 CG2 THR A 18 7.344 -2.398 0.726 1.00 0.93 C ATOM 0 H THR A 18 4.471 -2.194 1.847 1.00 0.50 H new ATOM 0 HA THR A 18 6.991 -2.397 3.399 1.00 0.60 H new ATOM 0 HB THR A 18 7.588 -0.561 1.812 1.00 0.77 H new ATOM 0 HG1 THR A 18 5.320 -1.279 0.278 1.00 0.85 H new ATOM 0 HG21 THR A 18 7.737 -1.985 -0.203 1.00 0.93 H new ATOM 0 HG22 THR A 18 8.144 -2.906 1.264 1.00 0.93 H new ATOM 0 HG23 THR A 18 6.550 -3.110 0.499 1.00 0.93 H new ATOM 261 N ILE A 19 4.735 -0.903 4.638 1.00 0.53 N ATOM 262 CA ILE A 19 4.271 -0.017 5.683 1.00 0.54 C ATOM 263 C ILE A 19 4.682 -0.625 7.022 1.00 0.59 C ATOM 264 O ILE A 19 5.656 -0.178 7.617 1.00 0.67 O ATOM 265 CB ILE A 19 2.763 0.210 5.563 1.00 0.51 C ATOM 266 CG1 ILE A 19 2.398 0.524 4.102 1.00 0.51 C ATOM 267 CG2 ILE A 19 2.400 1.330 6.538 1.00 0.58 C ATOM 268 CD1 ILE A 19 1.134 1.338 3.972 1.00 0.59 C ATOM 0 H ILE A 19 4.136 -1.719 4.509 1.00 0.53 H new ATOM 0 HA ILE A 19 4.724 0.970 5.596 1.00 0.54 H new ATOM 0 HB ILE A 19 2.188 -0.678 5.826 1.00 0.51 H new ATOM 0 HG12 ILE A 19 3.221 1.065 3.636 1.00 0.51 H new ATOM 0 HG13 ILE A 19 2.280 -0.411 3.554 1.00 0.51 H new ATOM 0 HG21 ILE A 19 1.329 1.526 6.485 1.00 0.58 H new ATOM 0 HG22 ILE A 19 2.664 1.030 7.552 1.00 0.58 H new ATOM 0 HG23 ILE A 19 2.947 2.235 6.273 1.00 0.58 H new ATOM 0 HD11 ILE A 19 0.930 1.527 2.918 1.00 0.59 H new ATOM 0 HD12 ILE A 19 0.301 0.789 4.410 1.00 0.59 H new ATOM 0 HD13 ILE A 19 1.257 2.287 4.493 1.00 0.59 H new ATOM 280 N CYS A 20 3.986 -1.679 7.465 1.00 0.67 N ATOM 281 CA CYS A 20 4.296 -2.380 8.704 1.00 0.79 C ATOM 282 C CYS A 20 5.256 -3.550 8.430 1.00 0.83 C ATOM 283 O CYS A 20 5.268 -4.527 9.175 1.00 1.04 O ATOM 284 CB CYS A 20 2.984 -2.820 9.386 1.00 1.21 C ATOM 285 SG CYS A 20 1.998 -4.083 8.505 1.00 1.58 S ATOM 0 H CYS A 20 3.186 -2.068 6.965 1.00 0.67 H new ATOM 0 HA CYS A 20 4.813 -1.715 9.395 1.00 0.79 H new ATOM 0 HB2 CYS A 20 3.226 -3.204 10.377 1.00 1.21 H new ATOM 0 HB3 CYS A 20 2.360 -1.938 9.530 1.00 1.21 H new ATOM 0 HG CYS A 20 0.734 -3.799 8.612 1.00 1.58 H new ATOM 290 N LEU A 21 6.083 -3.426 7.384 1.00 0.83 N ATOM 291 CA LEU A 21 7.212 -4.292 7.060 1.00 1.03 C ATOM 292 C LEU A 21 6.874 -5.776 7.220 1.00 1.15 C ATOM 293 O LEU A 21 7.472 -6.478 8.032 1.00 1.44 O ATOM 294 CB LEU A 21 8.424 -3.879 7.916 1.00 1.24 C ATOM 295 CG LEU A 21 8.873 -2.426 7.682 1.00 1.26 C ATOM 296 CD1 LEU A 21 9.824 -1.993 8.800 1.00 1.60 C ATOM 297 CD2 LEU A 21 9.582 -2.273 6.334 1.00 1.57 C ATOM 0 H LEU A 21 5.971 -2.673 6.705 1.00 0.83 H new ATOM 0 HA LEU A 21 7.460 -4.163 6.006 1.00 1.03 H new ATOM 0 HB2 LEU A 21 8.176 -4.009 8.969 1.00 1.24 H new ATOM 0 HB3 LEU A 21 9.257 -4.548 7.699 1.00 1.24 H new ATOM 0 HG LEU A 21 7.983 -1.796 7.680 1.00 1.26 H new ATOM 0 HD11 LEU A 21 10.140 -0.964 8.631 1.00 1.60 H new ATOM 0 HD12 LEU A 21 9.313 -2.062 9.760 1.00 1.60 H new ATOM 0 HD13 LEU A 21 10.698 -2.644 8.807 1.00 1.60 H new ATOM 0 HD21 LEU A 21 9.887 -1.235 6.199 1.00 1.57 H new ATOM 0 HD22 LEU A 21 10.462 -2.916 6.311 1.00 1.57 H new ATOM 0 HD23 LEU A 21 8.903 -2.559 5.531 1.00 1.57 H new ATOM 309 N SER A 22 5.927 -6.273 6.426 1.00 0.98 N ATOM 310 CA SER A 22 5.520 -7.669 6.487 1.00 1.16 C ATOM 311 C SER A 22 4.994 -8.113 5.132 1.00 0.97 C ATOM 312 O SER A 22 4.418 -7.327 4.387 1.00 0.84 O ATOM 313 CB SER A 22 4.464 -7.874 7.585 1.00 1.37 C ATOM 314 OG SER A 22 3.777 -6.675 7.886 1.00 1.51 O ATOM 0 H SER A 22 5.426 -5.722 5.729 1.00 0.98 H new ATOM 0 HA SER A 22 6.385 -8.282 6.739 1.00 1.16 H new ATOM 0 HB2 SER A 22 3.749 -8.631 7.264 1.00 1.37 H new ATOM 0 HB3 SER A 22 4.946 -8.252 8.486 1.00 1.37 H new ATOM 0 HG SER A 22 4.369 -6.075 8.386 1.00 1.51 H new ATOM 320 N ILE A 23 5.215 -9.376 4.789 1.00 1.00 N ATOM 321 CA ILE A 23 4.663 -9.961 3.588 1.00 0.89 C ATOM 322 C ILE A 23 3.215 -10.349 3.871 1.00 0.93 C ATOM 323 O ILE A 23 2.806 -10.439 5.028 1.00 1.14 O ATOM 324 CB ILE A 23 5.570 -11.128 3.163 1.00 1.02 C ATOM 325 CG1 ILE A 23 6.969 -10.581 2.825 1.00 1.16 C ATOM 326 CG2 ILE A 23 5.046 -11.827 1.906 1.00 1.02 C ATOM 327 CD1 ILE A 23 7.988 -10.515 3.961 1.00 1.73 C ATOM 0 H ILE A 23 5.783 -10.019 5.341 1.00 1.00 H new ATOM 0 HA ILE A 23 4.637 -9.269 2.746 1.00 0.89 H new ATOM 0 HB ILE A 23 5.595 -11.839 3.989 1.00 1.02 H new ATOM 0 HG12 ILE A 23 7.389 -11.197 2.030 1.00 1.16 H new ATOM 0 HG13 ILE A 23 6.850 -9.576 2.420 1.00 1.16 H new ATOM 0 HG21 ILE A 23 5.715 -12.645 1.639 1.00 1.02 H new ATOM 0 HG22 ILE A 23 4.048 -12.222 2.098 1.00 1.02 H new ATOM 0 HG23 ILE A 23 5.001 -11.112 1.084 1.00 1.02 H new ATOM 0 HD11 ILE A 23 8.928 -10.112 3.584 1.00 1.73 H new ATOM 0 HD12 ILE A 23 7.608 -9.870 4.753 1.00 1.73 H new ATOM 0 HD13 ILE A 23 8.156 -11.516 4.357 1.00 1.73 H new ATOM 339 N LEU A 24 2.434 -10.501 2.803 1.00 0.83 N ATOM 340 CA LEU A 24 1.005 -10.741 2.885 1.00 1.00 C ATOM 341 C LEU A 24 0.763 -12.238 2.762 1.00 1.08 C ATOM 342 O LEU A 24 0.512 -12.891 3.768 1.00 1.43 O ATOM 343 CB LEU A 24 0.298 -9.918 1.800 1.00 1.00 C ATOM 344 CG LEU A 24 0.584 -8.417 1.936 1.00 1.05 C ATOM 345 CD1 LEU A 24 0.403 -7.796 0.557 1.00 1.49 C ATOM 346 CD2 LEU A 24 -0.310 -7.791 3.005 1.00 1.66 C ATOM 0 H LEU A 24 2.786 -10.459 1.847 1.00 0.83 H new ATOM 0 HA LEU A 24 0.592 -10.421 3.842 1.00 1.00 H new ATOM 0 HB2 LEU A 24 0.622 -10.261 0.817 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -0.777 -10.089 1.859 1.00 1.00 H new ATOM 0 HG LEU A 24 1.604 -8.233 2.273 1.00 1.05 H new ATOM 0 HD11 LEU A 24 0.598 -6.725 0.612 1.00 1.49 H new ATOM 0 HD12 LEU A 24 1.100 -8.256 -0.144 1.00 1.49 H new ATOM 0 HD13 LEU A 24 -0.619 -7.962 0.215 1.00 1.49 H new ATOM 0 HD21 LEU A 24 -0.091 -6.726 3.085 1.00 1.66 H new ATOM 0 HD22 LEU A 24 -1.356 -7.926 2.730 1.00 1.66 H new ATOM 0 HD23 LEU A 24 -0.122 -8.273 3.964 1.00 1.66 H new ATOM 358 N GLU A 25 0.911 -12.757 1.541 1.00 0.87 N ATOM 359 CA GLU A 25 0.804 -14.150 1.143 1.00 1.03 C ATOM 360 C GLU A 25 -0.667 -14.502 0.967 1.00 1.55 C ATOM 361 O GLU A 25 -1.496 -14.189 1.815 1.00 2.70 O ATOM 362 CB GLU A 25 1.517 -15.115 2.097 1.00 1.77 C ATOM 363 CG GLU A 25 2.957 -14.675 2.383 1.00 1.38 C ATOM 364 CD GLU A 25 3.791 -15.795 3.002 1.00 2.15 C ATOM 365 OE1 GLU A 25 4.119 -15.679 4.204 1.00 3.63 O ATOM 366 OE2 GLU A 25 4.109 -16.744 2.251 1.00 2.11 O ATOM 0 H GLU A 25 1.127 -12.158 0.744 1.00 0.87 H new ATOM 0 HA GLU A 25 1.324 -14.270 0.193 1.00 1.03 H new ATOM 0 HB2 GLU A 25 0.963 -15.175 3.034 1.00 1.77 H new ATOM 0 HB3 GLU A 25 1.522 -16.116 1.665 1.00 1.77 H new ATOM 0 HG2 GLU A 25 3.425 -14.346 1.455 1.00 1.38 H new ATOM 0 HG3 GLU A 25 2.946 -13.818 3.056 1.00 1.38 H new ATOM 373 N GLU A 26 -0.996 -15.154 -0.147 1.00 2.09 N ATOM 374 CA GLU A 26 -2.369 -15.459 -0.512 1.00 2.91 C ATOM 375 C GLU A 26 -3.207 -14.194 -0.721 1.00 3.36 C ATOM 376 O GLU A 26 -2.698 -13.076 -0.679 1.00 4.29 O ATOM 377 CB GLU A 26 -2.978 -16.448 0.504 1.00 3.41 C ATOM 378 CG GLU A 26 -3.825 -17.551 -0.145 1.00 4.73 C ATOM 379 CD GLU A 26 -2.961 -18.621 -0.819 1.00 5.71 C ATOM 380 OE1 GLU A 26 -2.219 -18.247 -1.754 1.00 6.69 O ATOM 381 OE2 GLU A 26 -3.078 -19.798 -0.412 1.00 6.24 O ATOM 0 H GLU A 26 -0.308 -15.486 -0.823 1.00 2.09 H new ATOM 0 HA GLU A 26 -2.373 -15.955 -1.483 1.00 2.91 H new ATOM 0 HB2 GLU A 26 -2.173 -16.909 1.077 1.00 3.41 H new ATOM 0 HB3 GLU A 26 -3.596 -15.895 1.211 1.00 3.41 H new ATOM 0 HG2 GLU A 26 -4.453 -18.018 0.613 1.00 4.73 H new ATOM 0 HG3 GLU A 26 -4.493 -17.107 -0.883 1.00 4.73 H new ATOM 388 N GLY A 27 -4.507 -14.353 -0.980 1.00 3.41 N ATOM 389 CA GLY A 27 -5.403 -13.230 -1.199 1.00 4.23 C ATOM 390 C GLY A 27 -5.921 -12.717 0.136 1.00 3.21 C ATOM 391 O GLY A 27 -7.130 -12.679 0.354 1.00 3.49 O ATOM 0 H GLY A 27 -4.961 -15.264 -1.042 1.00 3.41 H new ATOM 0 HA2 GLY A 27 -4.880 -12.433 -1.727 1.00 4.23 H new ATOM 0 HA3 GLY A 27 -6.237 -13.536 -1.830 1.00 4.23 H new ATOM 395 N GLU A 28 -5.000 -12.354 1.027 1.00 2.30 N ATOM 396 CA GLU A 28 -5.332 -11.770 2.322 1.00 1.94 C ATOM 397 C GLU A 28 -5.904 -10.357 2.151 1.00 1.29 C ATOM 398 O GLU A 28 -6.107 -9.872 1.038 1.00 1.61 O ATOM 399 CB GLU A 28 -4.068 -11.757 3.197 1.00 2.26 C ATOM 400 CG GLU A 28 -3.725 -13.163 3.696 1.00 3.27 C ATOM 401 CD GLU A 28 -4.710 -13.619 4.772 1.00 4.66 C ATOM 402 OE1 GLU A 28 -5.745 -14.208 4.391 1.00 6.21 O ATOM 403 OE2 GLU A 28 -4.440 -13.332 5.960 1.00 4.80 O ATOM 0 H GLU A 28 -3.998 -12.458 0.868 1.00 2.30 H new ATOM 0 HA GLU A 28 -6.100 -12.370 2.810 1.00 1.94 H new ATOM 0 HB2 GLU A 28 -3.231 -11.357 2.625 1.00 2.26 H new ATOM 0 HB3 GLU A 28 -4.219 -11.093 4.048 1.00 2.26 H new ATOM 0 HG2 GLU A 28 -3.743 -13.863 2.861 1.00 3.27 H new ATOM 0 HG3 GLU A 28 -2.712 -13.173 4.098 1.00 3.27 H new ATOM 410 N ASP A 29 -6.171 -9.673 3.267 1.00 1.16 N ATOM 411 CA ASP A 29 -6.736 -8.331 3.258 1.00 1.45 C ATOM 412 C ASP A 29 -5.749 -7.324 2.670 1.00 1.27 C ATOM 413 O ASP A 29 -4.992 -6.676 3.392 1.00 1.33 O ATOM 414 CB ASP A 29 -7.146 -7.916 4.676 1.00 2.06 C ATOM 415 CG ASP A 29 -8.510 -8.490 5.042 1.00 2.76 C ATOM 416 OD1 ASP A 29 -9.479 -8.105 4.347 1.00 2.85 O ATOM 417 OD2 ASP A 29 -8.559 -9.291 5.999 1.00 4.05 O ATOM 0 H ASP A 29 -5.999 -10.040 4.203 1.00 1.16 H new ATOM 0 HA ASP A 29 -7.624 -8.340 2.626 1.00 1.45 H new ATOM 0 HB2 ASP A 29 -6.399 -8.262 5.390 1.00 2.06 H new ATOM 0 HB3 ASP A 29 -7.175 -6.829 4.746 1.00 2.06 H new ATOM 422 N VAL A 30 -5.796 -7.131 1.355 1.00 1.20 N ATOM 423 CA VAL A 30 -4.922 -6.210 0.646 1.00 1.12 C ATOM 424 C VAL A 30 -5.733 -5.056 0.075 1.00 1.11 C ATOM 425 O VAL A 30 -6.955 -5.144 -0.051 1.00 1.59 O ATOM 426 CB VAL A 30 -4.133 -6.955 -0.444 1.00 1.25 C ATOM 427 CG1 VAL A 30 -3.250 -8.015 0.206 1.00 1.61 C ATOM 428 CG2 VAL A 30 -5.016 -7.624 -1.505 1.00 1.60 C ATOM 0 H VAL A 30 -6.453 -7.619 0.746 1.00 1.20 H new ATOM 0 HA VAL A 30 -4.196 -5.790 1.343 1.00 1.12 H new ATOM 0 HB VAL A 30 -3.539 -6.201 -0.961 1.00 1.25 H new ATOM 0 HG11 VAL A 30 -2.690 -8.544 -0.565 1.00 1.61 H new ATOM 0 HG12 VAL A 30 -2.555 -7.536 0.896 1.00 1.61 H new ATOM 0 HG13 VAL A 30 -3.873 -8.723 0.752 1.00 1.61 H new ATOM 0 HG21 VAL A 30 -4.386 -8.128 -2.238 1.00 1.60 H new ATOM 0 HG22 VAL A 30 -5.671 -8.353 -1.027 1.00 1.60 H new ATOM 0 HG23 VAL A 30 -5.620 -6.867 -2.006 1.00 1.60 H new ATOM 438 N ARG A 31 -5.055 -3.971 -0.302 1.00 0.80 N ATOM 439 CA ARG A 31 -5.657 -2.925 -1.105 1.00 0.75 C ATOM 440 C ARG A 31 -4.587 -2.426 -2.065 1.00 0.90 C ATOM 441 O ARG A 31 -3.407 -2.365 -1.711 1.00 1.55 O ATOM 442 CB ARG A 31 -6.179 -1.785 -0.217 1.00 0.74 C ATOM 443 CG ARG A 31 -7.406 -1.112 -0.847 1.00 0.90 C ATOM 444 CD ARG A 31 -7.623 0.292 -0.271 1.00 1.56 C ATOM 445 NE ARG A 31 -8.926 0.858 -0.656 1.00 1.88 N ATOM 446 CZ ARG A 31 -9.298 1.274 -1.876 1.00 2.86 C ATOM 447 NH1 ARG A 31 -10.525 1.766 -2.063 1.00 3.41 N ATOM 448 NH2 ARG A 31 -8.464 1.202 -2.913 1.00 4.22 N ATOM 0 H ARG A 31 -4.080 -3.800 -0.057 1.00 0.80 H new ATOM 0 HA ARG A 31 -6.515 -3.309 -1.657 1.00 0.75 H new ATOM 0 HB2 ARG A 31 -6.440 -2.176 0.766 1.00 0.74 H new ATOM 0 HB3 ARG A 31 -5.392 -1.046 -0.068 1.00 0.74 H new ATOM 0 HG2 ARG A 31 -7.275 -1.049 -1.927 1.00 0.90 H new ATOM 0 HG3 ARG A 31 -8.291 -1.722 -0.668 1.00 0.90 H new ATOM 0 HD2 ARG A 31 -7.554 0.251 0.816 1.00 1.56 H new ATOM 0 HD3 ARG A 31 -6.827 0.951 -0.616 1.00 1.56 H new ATOM 0 HE ARG A 31 -9.622 0.943 0.085 1.00 1.88 H new ATOM 0 HH11 ARG A 31 -11.176 1.825 -1.280 1.00 3.41 H new ATOM 0 HH12 ARG A 31 -10.812 2.083 -2.989 1.00 3.41 H new ATOM 0 HH21 ARG A 31 -7.524 0.826 -2.787 1.00 4.22 H new ATOM 0 HH22 ARG A 31 -8.765 1.523 -3.833 1.00 4.22 H new ATOM 462 N ARG A 32 -5.010 -2.032 -3.265 1.00 0.56 N ATOM 463 CA ARG A 32 -4.221 -1.199 -4.152 1.00 0.55 C ATOM 464 C ARG A 32 -4.820 0.191 -4.030 1.00 0.69 C ATOM 465 O ARG A 32 -6.042 0.337 -4.069 1.00 1.08 O ATOM 466 CB ARG A 32 -4.306 -1.750 -5.582 1.00 0.66 C ATOM 467 CG ARG A 32 -3.546 -0.912 -6.618 1.00 2.05 C ATOM 468 CD ARG A 32 -4.445 -0.580 -7.823 1.00 1.32 C ATOM 469 NE ARG A 32 -4.351 -1.606 -8.877 1.00 2.48 N ATOM 470 CZ ARG A 32 -5.145 -1.687 -9.953 1.00 2.67 C ATOM 471 NH1 ARG A 32 -4.855 -2.544 -10.933 1.00 4.00 N ATOM 472 NH2 ARG A 32 -6.220 -0.905 -10.055 1.00 2.40 N ATOM 0 H ARG A 32 -5.920 -2.288 -3.647 1.00 0.56 H new ATOM 0 HA ARG A 32 -3.162 -1.180 -3.896 1.00 0.55 H new ATOM 0 HB2 ARG A 32 -3.913 -2.767 -5.593 1.00 0.66 H new ATOM 0 HB3 ARG A 32 -5.354 -1.810 -5.876 1.00 0.66 H new ATOM 0 HG2 ARG A 32 -3.193 0.011 -6.157 1.00 2.05 H new ATOM 0 HG3 ARG A 32 -2.664 -1.457 -6.956 1.00 2.05 H new ATOM 0 HD2 ARG A 32 -5.480 -0.494 -7.491 1.00 1.32 H new ATOM 0 HD3 ARG A 32 -4.160 0.389 -8.233 1.00 1.32 H new ATOM 0 HE ARG A 32 -3.622 -2.312 -8.779 1.00 2.48 H new ATOM 0 HH11 ARG A 32 -4.029 -3.138 -10.863 1.00 4.00 H new ATOM 0 HH12 ARG A 32 -5.460 -2.606 -11.752 1.00 4.00 H new ATOM 0 HH21 ARG A 32 -6.441 -0.242 -9.312 1.00 2.40 H new ATOM 0 HH22 ARG A 32 -6.822 -0.970 -10.876 1.00 2.40 H new ATOM 486 N LEU A 33 -3.980 1.204 -3.846 1.00 0.64 N ATOM 487 CA LEU A 33 -4.417 2.583 -3.973 1.00 0.72 C ATOM 488 C LEU A 33 -4.782 2.869 -5.434 1.00 0.84 C ATOM 489 O LEU A 33 -4.355 2.139 -6.330 1.00 0.89 O ATOM 490 CB LEU A 33 -3.337 3.549 -3.457 1.00 0.75 C ATOM 491 CG LEU A 33 -1.882 3.062 -3.431 1.00 1.33 C ATOM 492 CD1 LEU A 33 -0.922 4.240 -3.569 1.00 2.66 C ATOM 493 CD2 LEU A 33 -1.573 2.368 -2.099 1.00 1.89 C ATOM 0 H LEU A 33 -2.994 1.093 -3.609 1.00 0.64 H new ATOM 0 HA LEU A 33 -5.304 2.739 -3.358 1.00 0.72 H new ATOM 0 HB2 LEU A 33 -3.376 4.450 -4.069 1.00 0.75 H new ATOM 0 HB3 LEU A 33 -3.609 3.841 -2.443 1.00 0.75 H new ATOM 0 HG LEU A 33 -1.754 2.368 -4.261 1.00 1.33 H new ATOM 0 HD11 LEU A 33 0.105 3.876 -3.549 1.00 2.66 H new ATOM 0 HD12 LEU A 33 -1.107 4.752 -4.514 1.00 2.66 H new ATOM 0 HD13 LEU A 33 -1.077 4.935 -2.744 1.00 2.66 H new ATOM 0 HD21 LEU A 33 -0.537 2.029 -2.097 1.00 1.89 H new ATOM 0 HD22 LEU A 33 -1.726 3.070 -1.279 1.00 1.89 H new ATOM 0 HD23 LEU A 33 -2.235 1.512 -1.973 1.00 1.89 H new ATOM 505 N PRO A 34 -5.500 3.966 -5.716 1.00 0.95 N ATOM 506 CA PRO A 34 -5.855 4.345 -7.079 1.00 1.14 C ATOM 507 C PRO A 34 -4.631 4.653 -7.948 1.00 1.14 C ATOM 508 O PRO A 34 -4.759 4.730 -9.166 1.00 1.39 O ATOM 509 CB PRO A 34 -6.776 5.561 -6.942 1.00 1.23 C ATOM 510 CG PRO A 34 -6.363 6.166 -5.603 1.00 1.05 C ATOM 511 CD PRO A 34 -6.042 4.928 -4.768 1.00 0.96 C ATOM 0 HA PRO A 34 -6.350 3.520 -7.592 1.00 1.14 H new ATOM 0 HB2 PRO A 34 -6.636 6.266 -7.762 1.00 1.23 H new ATOM 0 HB3 PRO A 34 -7.827 5.272 -6.946 1.00 1.23 H new ATOM 0 HG2 PRO A 34 -5.499 6.823 -5.703 1.00 1.05 H new ATOM 0 HG3 PRO A 34 -7.164 6.758 -5.160 1.00 1.05 H new ATOM 0 HD2 PRO A 34 -5.322 5.157 -3.983 1.00 0.96 H new ATOM 0 HD3 PRO A 34 -6.935 4.540 -4.278 1.00 0.96 H new ATOM 519 N CYS A 35 -3.439 4.764 -7.354 1.00 0.95 N ATOM 520 CA CYS A 35 -2.191 4.866 -8.081 1.00 1.12 C ATOM 521 C CYS A 35 -1.390 3.628 -7.689 1.00 1.24 C ATOM 522 O CYS A 35 -0.315 3.725 -7.069 1.00 1.52 O ATOM 523 CB CYS A 35 -1.520 6.201 -7.744 1.00 1.22 C ATOM 524 SG CYS A 35 0.197 6.196 -8.338 1.00 2.67 S ATOM 0 H CYS A 35 -3.323 4.785 -6.341 1.00 0.95 H new ATOM 0 HA CYS A 35 -2.303 4.877 -9.165 1.00 1.12 H new ATOM 0 HB2 CYS A 35 -2.071 7.021 -8.204 1.00 1.22 H new ATOM 0 HB3 CYS A 35 -1.541 6.367 -6.667 1.00 1.22 H new ATOM 0 HG CYS A 35 1.007 6.120 -7.324 1.00 2.67 H new ATOM 529 N MET A 36 -1.978 2.487 -8.073 1.00 1.27 N ATOM 530 CA MET A 36 -1.364 1.264 -8.558 1.00 1.16 C ATOM 531 C MET A 36 -0.067 0.917 -7.861 1.00 0.99 C ATOM 532 O MET A 36 0.968 0.675 -8.473 1.00 1.32 O ATOM 533 CB MET A 36 -1.264 1.282 -10.091 1.00 1.48 C ATOM 534 CG MET A 36 -2.671 1.112 -10.673 1.00 2.05 C ATOM 535 SD MET A 36 -2.826 1.257 -12.468 1.00 2.62 S ATOM 536 CE MET A 36 -2.569 3.041 -12.653 1.00 3.31 C ATOM 0 H MET A 36 -2.994 2.399 -8.045 1.00 1.27 H new ATOM 0 HA MET A 36 -2.024 0.439 -8.290 1.00 1.16 H new ATOM 0 HB2 MET A 36 -0.825 2.220 -10.431 1.00 1.48 H new ATOM 0 HB3 MET A 36 -0.612 0.480 -10.437 1.00 1.48 H new ATOM 0 HG2 MET A 36 -3.047 0.133 -10.376 1.00 2.05 H new ATOM 0 HG3 MET A 36 -3.322 1.856 -10.213 1.00 2.05 H new ATOM 0 HE1 MET A 36 -2.737 3.327 -13.691 1.00 3.31 H new ATOM 0 HE2 MET A 36 -3.268 3.578 -12.011 1.00 3.31 H new ATOM 0 HE3 MET A 36 -1.548 3.293 -12.368 1.00 3.31 H new ATOM 546 N HIS A 37 -0.183 0.813 -6.547 1.00 0.75 N ATOM 547 CA HIS A 37 0.843 0.323 -5.669 1.00 0.82 C ATOM 548 C HIS A 37 0.046 -0.432 -4.599 1.00 0.83 C ATOM 549 O HIS A 37 -0.828 0.156 -3.964 1.00 1.34 O ATOM 550 CB HIS A 37 1.661 1.537 -5.185 1.00 0.98 C ATOM 551 CG HIS A 37 2.574 2.111 -6.262 1.00 1.41 C ATOM 552 ND1 HIS A 37 2.460 3.336 -6.956 1.00 1.37 N ATOM 553 CD2 HIS A 37 3.664 1.443 -6.746 1.00 2.25 C ATOM 554 CE1 HIS A 37 3.472 3.351 -7.834 1.00 2.19 C ATOM 555 NE2 HIS A 37 4.215 2.234 -7.729 1.00 2.70 N ATOM 0 H HIS A 37 -1.034 1.081 -6.052 1.00 0.75 H new ATOM 0 HA HIS A 37 1.588 -0.350 -6.093 1.00 0.82 H new ATOM 0 HB2 HIS A 37 0.978 2.315 -4.844 1.00 0.98 H new ATOM 0 HB3 HIS A 37 2.263 1.242 -4.326 1.00 0.98 H new ATOM 0 HD1 HIS A 37 1.754 4.059 -6.818 1.00 1.37 H new ATOM 0 HD2 HIS A 37 4.024 0.479 -6.420 1.00 2.25 H new ATOM 0 HE1 HIS A 37 3.665 4.152 -8.532 1.00 2.19 H new ATOM 563 N LEU A 38 0.207 -1.755 -4.501 1.00 0.75 N ATOM 564 CA LEU A 38 -0.506 -2.551 -3.503 1.00 0.70 C ATOM 565 C LEU A 38 0.362 -2.611 -2.260 1.00 0.69 C ATOM 566 O LEU A 38 1.582 -2.639 -2.383 1.00 0.97 O ATOM 567 CB LEU A 38 -0.857 -3.947 -4.045 1.00 1.23 C ATOM 568 CG LEU A 38 0.302 -4.949 -3.928 1.00 0.92 C ATOM 569 CD1 LEU A 38 0.389 -5.567 -2.524 1.00 1.81 C ATOM 570 CD2 LEU A 38 0.130 -6.049 -4.974 1.00 2.12 C ATOM 0 H LEU A 38 0.827 -2.297 -5.103 1.00 0.75 H new ATOM 0 HA LEU A 38 -1.461 -2.088 -3.255 1.00 0.70 H new ATOM 0 HB2 LEU A 38 -1.720 -4.334 -3.503 1.00 1.23 H new ATOM 0 HB3 LEU A 38 -1.150 -3.861 -5.091 1.00 1.23 H new ATOM 0 HG LEU A 38 1.232 -4.409 -4.104 1.00 0.92 H new ATOM 0 HD11 LEU A 38 1.222 -6.269 -2.486 1.00 1.81 H new ATOM 0 HD12 LEU A 38 0.546 -4.778 -1.788 1.00 1.81 H new ATOM 0 HD13 LEU A 38 -0.539 -6.093 -2.300 1.00 1.81 H new ATOM 0 HD21 LEU A 38 0.952 -6.761 -4.892 1.00 2.12 H new ATOM 0 HD22 LEU A 38 -0.815 -6.565 -4.807 1.00 2.12 H new ATOM 0 HD23 LEU A 38 0.131 -5.607 -5.970 1.00 2.12 H new ATOM 582 N PHE A 39 -0.260 -2.658 -1.082 1.00 0.70 N ATOM 583 CA PHE A 39 0.490 -2.767 0.168 1.00 0.99 C ATOM 584 C PHE A 39 -0.232 -3.623 1.210 1.00 1.27 C ATOM 585 O PHE A 39 0.304 -4.629 1.651 1.00 2.84 O ATOM 586 CB PHE A 39 0.808 -1.377 0.746 1.00 1.16 C ATOM 587 CG PHE A 39 1.719 -0.491 -0.090 1.00 1.11 C ATOM 588 CD1 PHE A 39 1.337 0.830 -0.394 1.00 1.42 C ATOM 589 CD2 PHE A 39 2.952 -0.977 -0.564 1.00 2.07 C ATOM 590 CE1 PHE A 39 2.165 1.646 -1.185 1.00 1.57 C ATOM 591 CE2 PHE A 39 3.764 -0.174 -1.383 1.00 2.18 C ATOM 592 CZ PHE A 39 3.376 1.141 -1.689 1.00 1.47 C ATOM 0 H PHE A 39 -1.273 -2.623 -0.968 1.00 0.70 H new ATOM 0 HA PHE A 39 1.426 -3.270 -0.075 1.00 0.99 H new ATOM 0 HB2 PHE A 39 -0.132 -0.849 0.903 1.00 1.16 H new ATOM 0 HB3 PHE A 39 1.266 -1.511 1.726 1.00 1.16 H new ATOM 0 HD1 PHE A 39 0.402 1.219 -0.017 1.00 1.42 H new ATOM 0 HD2 PHE A 39 3.276 -1.972 -0.297 1.00 2.07 H new ATOM 0 HE1 PHE A 39 1.870 2.661 -1.405 1.00 1.57 H new ATOM 0 HE2 PHE A 39 4.688 -0.569 -1.778 1.00 2.18 H new ATOM 0 HZ PHE A 39 4.006 1.762 -2.309 1.00 1.47 H new ATOM 602 N HIS A 40 -1.406 -3.204 1.679 1.00 0.69 N ATOM 603 CA HIS A 40 -2.163 -3.893 2.730 1.00 0.64 C ATOM 604 C HIS A 40 -3.570 -3.277 2.699 1.00 0.67 C ATOM 605 O HIS A 40 -3.793 -2.359 1.913 1.00 1.54 O ATOM 606 CB HIS A 40 -1.458 -3.668 4.093 1.00 1.03 C ATOM 607 CG HIS A 40 -1.465 -4.821 5.085 1.00 0.83 C ATOM 608 ND1 HIS A 40 -0.552 -5.007 6.132 1.00 0.85 N ATOM 609 CD2 HIS A 40 -2.375 -5.836 5.140 1.00 0.90 C ATOM 610 CE1 HIS A 40 -0.954 -6.097 6.798 1.00 1.02 C ATOM 611 NE2 HIS A 40 -2.051 -6.620 6.224 1.00 1.05 N ATOM 0 H HIS A 40 -1.868 -2.362 1.335 1.00 0.69 H new ATOM 0 HA HIS A 40 -2.221 -4.971 2.579 1.00 0.64 H new ATOM 0 HB2 HIS A 40 -0.420 -3.401 3.895 1.00 1.03 H new ATOM 0 HB3 HIS A 40 -1.922 -2.807 4.574 1.00 1.03 H new ATOM 0 HD1 HIS A 40 0.259 -4.426 6.345 1.00 0.85 H new ATOM 0 HD2 HIS A 40 -3.198 -5.995 4.459 1.00 0.90 H new ATOM 0 HE1 HIS A 40 -0.465 -6.499 7.673 1.00 1.02 H new ATOM 619 N GLN A 41 -4.512 -3.713 3.539 1.00 0.58 N ATOM 620 CA GLN A 41 -5.808 -3.042 3.674 1.00 0.58 C ATOM 621 C GLN A 41 -5.915 -2.298 5.010 1.00 0.75 C ATOM 622 O GLN A 41 -6.815 -1.487 5.191 1.00 1.42 O ATOM 623 CB GLN A 41 -6.920 -4.084 3.526 1.00 0.72 C ATOM 624 CG GLN A 41 -8.290 -3.515 3.137 1.00 1.10 C ATOM 625 CD GLN A 41 -9.370 -4.567 3.365 1.00 1.92 C ATOM 626 OE1 GLN A 41 -10.346 -4.321 4.061 1.00 2.50 O ATOM 627 NE2 GLN A 41 -9.183 -5.760 2.815 1.00 3.38 N ATOM 0 H GLN A 41 -4.401 -4.531 4.138 1.00 0.58 H new ATOM 0 HA GLN A 41 -5.909 -2.292 2.890 1.00 0.58 H new ATOM 0 HB2 GLN A 41 -6.618 -4.812 2.773 1.00 0.72 H new ATOM 0 HB3 GLN A 41 -7.021 -4.623 4.468 1.00 0.72 H new ATOM 0 HG2 GLN A 41 -8.506 -2.625 3.728 1.00 1.10 H new ATOM 0 HG3 GLN A 41 -8.283 -3.209 2.091 1.00 1.10 H new ATOM 0 HE21 GLN A 41 -8.359 -5.933 2.240 1.00 3.38 H new ATOM 0 HE22 GLN A 41 -9.864 -6.504 2.967 1.00 3.38 H new ATOM 636 N VAL A 42 -4.989 -2.544 5.942 1.00 0.69 N ATOM 637 CA VAL A 42 -5.016 -1.952 7.274 1.00 0.76 C ATOM 638 C VAL A 42 -3.893 -0.927 7.381 1.00 0.81 C ATOM 639 O VAL A 42 -4.159 0.238 7.655 1.00 1.00 O ATOM 640 CB VAL A 42 -4.931 -3.068 8.331 1.00 0.85 C ATOM 641 CG1 VAL A 42 -4.852 -2.515 9.758 1.00 0.93 C ATOM 642 CG2 VAL A 42 -6.161 -3.980 8.230 1.00 0.98 C ATOM 0 H VAL A 42 -4.195 -3.165 5.787 1.00 0.69 H new ATOM 0 HA VAL A 42 -5.952 -1.423 7.455 1.00 0.76 H new ATOM 0 HB VAL A 42 -4.017 -3.626 8.128 1.00 0.85 H new ATOM 0 HG11 VAL A 42 -4.794 -3.342 10.466 1.00 0.93 H new ATOM 0 HG12 VAL A 42 -3.965 -1.889 9.857 1.00 0.93 H new ATOM 0 HG13 VAL A 42 -5.741 -1.920 9.967 1.00 0.93 H new ATOM 0 HG21 VAL A 42 -6.093 -4.767 8.981 1.00 0.98 H new ATOM 0 HG22 VAL A 42 -7.064 -3.393 8.400 1.00 0.98 H new ATOM 0 HG23 VAL A 42 -6.201 -4.428 7.237 1.00 0.98 H new ATOM 652 N CYS A 43 -2.639 -1.320 7.134 1.00 0.89 N ATOM 653 CA CYS A 43 -1.518 -0.405 7.296 1.00 1.07 C ATOM 654 C CYS A 43 -1.644 0.791 6.352 1.00 0.74 C ATOM 655 O CYS A 43 -1.206 1.890 6.686 1.00 0.68 O ATOM 656 CB CYS A 43 -0.220 -1.120 6.947 1.00 1.42 C ATOM 657 SG CYS A 43 0.031 -2.598 7.941 1.00 1.73 S ATOM 0 H CYS A 43 -2.382 -2.257 6.824 1.00 0.89 H new ATOM 0 HA CYS A 43 -1.518 -0.064 8.331 1.00 1.07 H new ATOM 0 HB2 CYS A 43 -0.229 -1.392 5.891 1.00 1.42 H new ATOM 0 HB3 CYS A 43 0.618 -0.439 7.093 1.00 1.42 H new ATOM 0 HG CYS A 43 1.253 -3.017 7.795 1.00 1.73 H new ATOM 662 N VAL A 44 -2.172 0.571 5.142 1.00 0.64 N ATOM 663 CA VAL A 44 -2.446 1.666 4.221 1.00 0.54 C ATOM 664 C VAL A 44 -3.258 2.736 4.949 1.00 0.56 C ATOM 665 O VAL A 44 -2.876 3.903 4.954 1.00 0.58 O ATOM 666 CB VAL A 44 -3.146 1.186 2.938 1.00 0.63 C ATOM 667 CG1 VAL A 44 -2.162 0.348 2.120 1.00 2.60 C ATOM 668 CG2 VAL A 44 -4.414 0.359 3.185 1.00 2.48 C ATOM 0 H VAL A 44 -2.415 -0.353 4.785 1.00 0.64 H new ATOM 0 HA VAL A 44 -1.499 2.097 3.895 1.00 0.54 H new ATOM 0 HB VAL A 44 -3.461 2.083 2.405 1.00 0.63 H new ATOM 0 HG11 VAL A 44 -2.649 0.003 1.208 1.00 2.60 H new ATOM 0 HG12 VAL A 44 -1.295 0.955 1.861 1.00 2.60 H new ATOM 0 HG13 VAL A 44 -1.840 -0.512 2.708 1.00 2.60 H new ATOM 0 HG21 VAL A 44 -4.846 0.060 2.230 1.00 2.48 H new ATOM 0 HG22 VAL A 44 -4.162 -0.530 3.763 1.00 2.48 H new ATOM 0 HG23 VAL A 44 -5.137 0.958 3.738 1.00 2.48 H new ATOM 678 N ASP A 45 -4.296 2.319 5.674 1.00 0.66 N ATOM 679 CA ASP A 45 -5.175 3.166 6.470 1.00 0.80 C ATOM 680 C ASP A 45 -4.530 3.439 7.840 1.00 0.87 C ATOM 681 O ASP A 45 -5.200 3.523 8.867 1.00 1.03 O ATOM 682 CB ASP A 45 -6.551 2.475 6.583 1.00 0.91 C ATOM 683 CG ASP A 45 -7.405 2.645 5.320 1.00 1.78 C ATOM 684 OD1 ASP A 45 -8.647 2.624 5.459 1.00 2.22 O ATOM 685 OD2 ASP A 45 -6.817 2.797 4.225 1.00 3.21 O ATOM 0 H ASP A 45 -4.556 1.334 5.722 1.00 0.66 H new ATOM 0 HA ASP A 45 -5.324 4.135 5.995 1.00 0.80 H new ATOM 0 HB2 ASP A 45 -6.404 1.412 6.777 1.00 0.91 H new ATOM 0 HB3 ASP A 45 -7.089 2.884 7.438 1.00 0.91 H new ATOM 690 N GLN A 46 -3.208 3.623 7.859 1.00 0.82 N ATOM 691 CA GLN A 46 -2.432 3.994 9.027 1.00 0.94 C ATOM 692 C GLN A 46 -1.356 4.988 8.579 1.00 0.92 C ATOM 693 O GLN A 46 -1.355 6.142 8.998 1.00 1.10 O ATOM 694 CB GLN A 46 -1.852 2.732 9.687 1.00 1.01 C ATOM 695 CG GLN A 46 -1.682 2.934 11.194 1.00 1.20 C ATOM 696 CD GLN A 46 -0.887 1.786 11.809 1.00 1.43 C ATOM 697 OE1 GLN A 46 0.337 1.792 11.793 1.00 2.28 O ATOM 698 NE2 GLN A 46 -1.556 0.777 12.352 1.00 2.13 N ATOM 0 H GLN A 46 -2.633 3.511 7.024 1.00 0.82 H new ATOM 0 HA GLN A 46 -3.049 4.478 9.784 1.00 0.94 H new ATOM 0 HB2 GLN A 46 -2.511 1.884 9.502 1.00 1.01 H new ATOM 0 HB3 GLN A 46 -0.889 2.491 9.237 1.00 1.01 H new ATOM 0 HG2 GLN A 46 -1.171 3.878 11.383 1.00 1.20 H new ATOM 0 HG3 GLN A 46 -2.661 3.000 11.669 1.00 1.20 H new ATOM 0 HE21 GLN A 46 -2.576 0.786 12.358 1.00 2.13 H new ATOM 0 HE22 GLN A 46 -1.050 -0.007 12.763 1.00 2.13 H new ATOM 707 N ARG A 47 -0.449 4.574 7.687 1.00 0.80 N ATOM 708 CA ARG A 47 0.584 5.466 7.166 1.00 0.80 C ATOM 709 C ARG A 47 -0.019 6.532 6.255 1.00 0.78 C ATOM 710 O ARG A 47 0.404 7.684 6.309 1.00 0.90 O ATOM 711 CB ARG A 47 1.697 4.657 6.496 1.00 0.80 C ATOM 712 CG ARG A 47 2.914 5.492 6.056 1.00 0.94 C ATOM 713 CD ARG A 47 4.015 4.541 5.561 1.00 1.18 C ATOM 714 NE ARG A 47 5.300 5.201 5.297 1.00 1.40 N ATOM 715 CZ ARG A 47 6.416 4.530 4.966 1.00 1.98 C ATOM 716 NH1 ARG A 47 7.597 5.151 4.980 1.00 2.33 N ATOM 717 NH2 ARG A 47 6.349 3.238 4.635 1.00 2.73 N ATOM 0 H ARG A 47 -0.412 3.626 7.313 1.00 0.80 H new ATOM 0 HA ARG A 47 1.042 6.005 7.995 1.00 0.80 H new ATOM 0 HB2 ARG A 47 2.033 3.883 7.186 1.00 0.80 H new ATOM 0 HB3 ARG A 47 1.286 4.149 5.624 1.00 0.80 H new ATOM 0 HG2 ARG A 47 2.630 6.185 5.264 1.00 0.94 H new ATOM 0 HG3 ARG A 47 3.280 6.093 6.889 1.00 0.94 H new ATOM 0 HD2 ARG A 47 4.166 3.758 6.305 1.00 1.18 H new ATOM 0 HD3 ARG A 47 3.675 4.052 4.648 1.00 1.18 H new ATOM 0 HE ARG A 47 5.348 6.217 5.368 1.00 1.40 H new ATOM 0 HH11 ARG A 47 7.653 6.135 5.242 1.00 2.33 H new ATOM 0 HH12 ARG A 47 8.444 4.641 4.729 1.00 2.33 H new ATOM 0 HH21 ARG A 47 5.449 2.758 4.633 1.00 2.73 H new ATOM 0 HH22 ARG A 47 7.198 2.731 4.384 1.00 2.73 H new ATOM 731 N LEU A 48 -1.008 6.189 5.425 1.00 0.69 N ATOM 732 CA LEU A 48 -1.631 7.145 4.517 1.00 0.72 C ATOM 733 C LEU A 48 -2.858 7.738 5.216 1.00 0.83 C ATOM 734 O LEU A 48 -3.950 7.768 4.658 1.00 1.50 O ATOM 735 CB LEU A 48 -2.015 6.490 3.174 1.00 0.70 C ATOM 736 CG LEU A 48 -0.875 5.917 2.310 1.00 0.68 C ATOM 737 CD1 LEU A 48 0.079 7.016 1.836 1.00 0.82 C ATOM 738 CD2 LEU A 48 -0.053 4.819 2.990 1.00 0.75 C ATOM 0 H LEU A 48 -1.394 5.247 5.366 1.00 0.69 H new ATOM 0 HA LEU A 48 -0.920 7.936 4.279 1.00 0.72 H new ATOM 0 HB2 LEU A 48 -2.717 5.683 3.382 1.00 0.70 H new ATOM 0 HB3 LEU A 48 -2.548 7.231 2.579 1.00 0.70 H new ATOM 0 HG LEU A 48 -1.388 5.463 1.462 1.00 0.68 H new ATOM 0 HD11 LEU A 48 0.870 6.575 1.230 1.00 0.82 H new ATOM 0 HD12 LEU A 48 -0.472 7.744 1.240 1.00 0.82 H new ATOM 0 HD13 LEU A 48 0.519 7.513 2.700 1.00 0.82 H new ATOM 0 HD21 LEU A 48 0.726 4.474 2.310 1.00 0.75 H new ATOM 0 HD22 LEU A 48 0.405 5.216 3.896 1.00 0.75 H new ATOM 0 HD23 LEU A 48 -0.704 3.984 3.249 1.00 0.75 H new ATOM 750 N ILE A 49 -2.670 8.213 6.450 1.00 1.12 N ATOM 751 CA ILE A 49 -3.691 8.938 7.196 1.00 1.16 C ATOM 752 C ILE A 49 -3.312 10.411 7.137 1.00 1.15 C ATOM 753 O ILE A 49 -4.012 11.218 6.537 1.00 1.48 O ATOM 754 CB ILE A 49 -3.804 8.388 8.632 1.00 1.38 C ATOM 755 CG1 ILE A 49 -4.415 6.975 8.640 1.00 1.25 C ATOM 756 CG2 ILE A 49 -4.611 9.316 9.553 1.00 2.50 C ATOM 757 CD1 ILE A 49 -5.886 6.905 8.210 1.00 2.78 C ATOM 0 H ILE A 49 -1.794 8.102 6.961 1.00 1.12 H new ATOM 0 HA ILE A 49 -4.684 8.809 6.765 1.00 1.16 H new ATOM 0 HB ILE A 49 -2.788 8.337 9.023 1.00 1.38 H new ATOM 0 HG12 ILE A 49 -3.828 6.337 7.979 1.00 1.25 H new ATOM 0 HG13 ILE A 49 -4.325 6.562 9.645 1.00 1.25 H new ATOM 0 HG21 ILE A 49 -4.661 8.883 10.552 1.00 2.50 H new ATOM 0 HG22 ILE A 49 -4.125 10.291 9.603 1.00 2.50 H new ATOM 0 HG23 ILE A 49 -5.620 9.433 9.158 1.00 2.50 H new ATOM 0 HD11 ILE A 49 -6.227 5.870 8.248 1.00 2.78 H new ATOM 0 HD12 ILE A 49 -6.491 7.511 8.884 1.00 2.78 H new ATOM 0 HD13 ILE A 49 -5.986 7.283 7.193 1.00 2.78 H new ATOM 769 N THR A 50 -2.157 10.772 7.698 1.00 1.98 N ATOM 770 CA THR A 50 -1.674 12.147 7.653 1.00 2.31 C ATOM 771 C THR A 50 -1.050 12.495 6.291 1.00 2.08 C ATOM 772 O THR A 50 -0.377 13.519 6.177 1.00 2.66 O ATOM 773 CB THR A 50 -0.703 12.372 8.825 1.00 2.80 C ATOM 774 OG1 THR A 50 -0.385 13.740 8.966 1.00 3.81 O ATOM 775 CG2 THR A 50 0.596 11.568 8.697 1.00 4.02 C ATOM 0 H THR A 50 -1.539 10.127 8.190 1.00 1.98 H new ATOM 0 HA THR A 50 -2.517 12.829 7.764 1.00 2.31 H new ATOM 0 HB THR A 50 -1.228 12.017 9.712 1.00 2.80 H new ATOM 0 HG1 THR A 50 -0.286 14.146 8.080 1.00 3.81 H new ATOM 0 HG21 THR A 50 1.236 11.772 9.555 1.00 4.02 H new ATOM 0 HG22 THR A 50 0.363 10.504 8.663 1.00 4.02 H new ATOM 0 HG23 THR A 50 1.113 11.856 7.782 1.00 4.02 H new ATOM 783 N ASN A 51 -1.229 11.669 5.256 1.00 1.44 N ATOM 784 CA ASN A 51 -0.711 11.934 3.923 1.00 1.21 C ATOM 785 C ASN A 51 -1.591 11.205 2.915 1.00 1.08 C ATOM 786 O ASN A 51 -2.099 10.132 3.231 1.00 1.46 O ATOM 787 CB ASN A 51 0.728 11.425 3.802 1.00 1.30 C ATOM 788 CG ASN A 51 1.232 11.686 2.391 1.00 1.27 C ATOM 789 OD1 ASN A 51 1.064 12.786 1.881 1.00 1.43 O ATOM 790 ND2 ASN A 51 1.771 10.683 1.711 1.00 2.24 N ATOM 0 H ASN A 51 -1.743 10.791 5.327 1.00 1.44 H new ATOM 0 HA ASN A 51 -0.718 13.007 3.733 1.00 1.21 H new ATOM 0 HB2 ASN A 51 1.367 11.928 4.528 1.00 1.30 H new ATOM 0 HB3 ASN A 51 0.770 10.359 4.025 1.00 1.30 H new ATOM 0 HD21 ASN A 51 2.056 10.819 0.741 1.00 2.24 H new ATOM 0 HD22 ASN A 51 1.901 9.775 2.158 1.00 2.24 H new ATOM 797 N LYS A 52 -1.744 11.744 1.703 1.00 0.79 N ATOM 798 CA LYS A 52 -2.622 11.166 0.697 1.00 0.77 C ATOM 799 C LYS A 52 -2.060 11.420 -0.694 1.00 0.63 C ATOM 800 O LYS A 52 -2.764 11.898 -1.575 1.00 0.88 O ATOM 801 CB LYS A 52 -4.044 11.730 0.853 1.00 1.05 C ATOM 802 CG LYS A 52 -4.130 13.268 0.808 1.00 1.98 C ATOM 803 CD LYS A 52 -5.153 13.723 -0.237 1.00 2.75 C ATOM 804 CE LYS A 52 -5.495 15.207 -0.074 1.00 4.06 C ATOM 805 NZ LYS A 52 -5.201 15.974 -1.301 1.00 5.66 N ATOM 0 H LYS A 52 -1.263 12.590 1.398 1.00 0.79 H new ATOM 0 HA LYS A 52 -2.678 10.087 0.838 1.00 0.77 H new ATOM 0 HB2 LYS A 52 -4.672 11.320 0.062 1.00 1.05 H new ATOM 0 HB3 LYS A 52 -4.457 11.383 1.800 1.00 1.05 H new ATOM 0 HG2 LYS A 52 -4.411 13.650 1.789 1.00 1.98 H new ATOM 0 HG3 LYS A 52 -3.151 13.685 0.572 1.00 1.98 H new ATOM 0 HD2 LYS A 52 -4.757 13.547 -1.237 1.00 2.75 H new ATOM 0 HD3 LYS A 52 -6.060 13.126 -0.144 1.00 2.75 H new ATOM 0 HE2 LYS A 52 -6.551 15.312 0.176 1.00 4.06 H new ATOM 0 HE3 LYS A 52 -4.927 15.622 0.759 1.00 4.06 H new ATOM 0 HZ1 LYS A 52 -4.255 16.399 -1.227 1.00 5.66 H new ATOM 0 HZ2 LYS A 52 -5.232 15.338 -2.124 1.00 5.66 H new ATOM 0 HZ3 LYS A 52 -5.910 16.726 -1.418 1.00 5.66 H new ATOM 819 N LYS A 53 -0.794 11.072 -0.916 1.00 0.49 N ATOM 820 CA LYS A 53 -0.141 11.210 -2.214 1.00 0.50 C ATOM 821 C LYS A 53 0.920 10.114 -2.311 1.00 0.48 C ATOM 822 O LYS A 53 1.537 9.786 -1.295 1.00 0.72 O ATOM 823 CB LYS A 53 0.500 12.594 -2.397 1.00 0.70 C ATOM 824 CG LYS A 53 1.312 13.032 -1.177 1.00 1.45 C ATOM 825 CD LYS A 53 2.297 14.160 -1.479 1.00 1.92 C ATOM 826 CE LYS A 53 3.487 13.622 -2.283 1.00 3.19 C ATOM 827 NZ LYS A 53 4.618 14.576 -2.279 1.00 4.11 N ATOM 0 H LYS A 53 -0.188 10.683 -0.193 1.00 0.49 H new ATOM 0 HA LYS A 53 -0.884 11.110 -3.005 1.00 0.50 H new ATOM 0 HB2 LYS A 53 1.148 12.577 -3.273 1.00 0.70 H new ATOM 0 HB3 LYS A 53 -0.281 13.329 -2.592 1.00 0.70 H new ATOM 0 HG2 LYS A 53 0.629 13.356 -0.392 1.00 1.45 H new ATOM 0 HG3 LYS A 53 1.861 12.174 -0.788 1.00 1.45 H new ATOM 0 HD2 LYS A 53 1.797 14.949 -2.040 1.00 1.92 H new ATOM 0 HD3 LYS A 53 2.649 14.605 -0.548 1.00 1.92 H new ATOM 0 HE2 LYS A 53 3.811 12.670 -1.863 1.00 3.19 H new ATOM 0 HE3 LYS A 53 3.176 13.428 -3.310 1.00 3.19 H new ATOM 0 HZ1 LYS A 53 5.406 14.182 -2.831 1.00 4.11 H new ATOM 0 HZ2 LYS A 53 4.314 15.476 -2.702 1.00 4.11 H new ATOM 0 HZ3 LYS A 53 4.929 14.741 -1.301 1.00 4.11 H new ATOM 841 N CYS A 54 1.132 9.568 -3.509 1.00 0.50 N ATOM 842 CA CYS A 54 2.275 8.709 -3.814 1.00 0.55 C ATOM 843 C CYS A 54 3.481 9.623 -4.126 1.00 0.79 C ATOM 844 O CYS A 54 3.292 10.803 -4.426 1.00 0.97 O ATOM 845 CB CYS A 54 1.947 7.887 -5.068 1.00 0.67 C ATOM 846 SG CYS A 54 1.505 6.127 -4.869 1.00 0.95 S ATOM 0 H CYS A 54 0.508 9.712 -4.303 1.00 0.50 H new ATOM 0 HA CYS A 54 2.497 8.045 -2.978 1.00 0.55 H new ATOM 0 HB2 CYS A 54 1.120 8.380 -5.580 1.00 0.67 H new ATOM 0 HB3 CYS A 54 2.810 7.938 -5.732 1.00 0.67 H new ATOM 0 HG CYS A 54 2.389 5.387 -5.469 1.00 0.95 H new ATOM 851 N PRO A 55 4.712 9.076 -4.113 1.00 1.29 N ATOM 852 CA PRO A 55 5.914 9.748 -4.587 1.00 1.81 C ATOM 853 C PRO A 55 5.947 9.797 -6.119 1.00 2.14 C ATOM 854 O PRO A 55 5.453 10.761 -6.698 1.00 3.34 O ATOM 855 CB PRO A 55 7.081 8.977 -3.961 1.00 2.41 C ATOM 856 CG PRO A 55 6.536 7.558 -3.786 1.00 2.31 C ATOM 857 CD PRO A 55 5.037 7.765 -3.570 1.00 1.65 C ATOM 0 HA PRO A 55 5.961 10.795 -4.289 1.00 1.81 H new ATOM 0 HB2 PRO A 55 7.960 8.990 -4.606 1.00 2.41 H new ATOM 0 HB3 PRO A 55 7.379 9.410 -3.006 1.00 2.41 H new ATOM 0 HG2 PRO A 55 6.732 6.943 -4.665 1.00 2.31 H new ATOM 0 HG3 PRO A 55 6.997 7.055 -2.936 1.00 2.31 H new ATOM 0 HD2 PRO A 55 4.463 6.986 -4.071 1.00 1.65 H new ATOM 0 HD3 PRO A 55 4.788 7.713 -2.510 1.00 1.65 H new ATOM 865 N ILE A 56 6.520 8.792 -6.795 1.00 1.87 N ATOM 866 CA ILE A 56 6.702 8.806 -8.245 1.00 2.17 C ATOM 867 C ILE A 56 5.419 8.299 -8.913 1.00 1.96 C ATOM 868 O ILE A 56 5.383 7.215 -9.490 1.00 2.85 O ATOM 869 CB ILE A 56 7.935 7.973 -8.667 1.00 2.66 C ATOM 870 CG1 ILE A 56 9.193 8.334 -7.851 1.00 2.78 C ATOM 871 CG2 ILE A 56 8.256 8.203 -10.152 1.00 4.00 C ATOM 872 CD1 ILE A 56 9.497 7.292 -6.769 1.00 2.98 C ATOM 0 H ILE A 56 6.870 7.946 -6.346 1.00 1.87 H new ATOM 0 HA ILE A 56 6.893 9.827 -8.574 1.00 2.17 H new ATOM 0 HB ILE A 56 7.678 6.930 -8.481 1.00 2.66 H new ATOM 0 HG12 ILE A 56 10.048 8.419 -8.522 1.00 2.78 H new ATOM 0 HG13 ILE A 56 9.055 9.310 -7.385 1.00 2.78 H new ATOM 0 HG21 ILE A 56 9.126 7.609 -10.432 1.00 4.00 H new ATOM 0 HG22 ILE A 56 7.402 7.904 -10.759 1.00 4.00 H new ATOM 0 HG23 ILE A 56 8.468 9.259 -10.319 1.00 4.00 H new ATOM 0 HD11 ILE A 56 10.391 7.588 -6.220 1.00 2.98 H new ATOM 0 HD12 ILE A 56 8.654 7.225 -6.081 1.00 2.98 H new ATOM 0 HD13 ILE A 56 9.662 6.321 -7.235 1.00 2.98 H new ATOM 884 N CYS A 57 4.344 9.069 -8.770 1.00 1.64 N ATOM 885 CA CYS A 57 3.004 8.709 -9.212 1.00 1.47 C ATOM 886 C CYS A 57 2.238 10.043 -9.360 1.00 1.74 C ATOM 887 O CYS A 57 1.639 10.305 -10.397 1.00 2.72 O ATOM 888 CB CYS A 57 2.443 7.835 -8.081 1.00 1.04 C ATOM 889 SG CYS A 57 1.398 6.387 -8.465 1.00 2.06 S ATOM 0 H CYS A 57 4.385 9.988 -8.330 1.00 1.64 H new ATOM 0 HA CYS A 57 2.945 8.168 -10.156 1.00 1.47 H new ATOM 0 HB2 CYS A 57 3.292 7.475 -7.500 1.00 1.04 H new ATOM 0 HB3 CYS A 57 1.863 8.487 -7.427 1.00 1.04 H new ATOM 0 HG CYS A 57 0.164 6.769 -8.608 1.00 2.06 H new ATOM 894 N ARG A 58 2.316 10.923 -8.342 1.00 1.25 N ATOM 895 CA ARG A 58 1.755 12.279 -8.333 1.00 1.36 C ATOM 896 C ARG A 58 0.254 12.250 -8.606 1.00 1.34 C ATOM 897 O ARG A 58 -0.261 12.946 -9.475 1.00 1.70 O ATOM 898 CB ARG A 58 2.552 13.203 -9.271 1.00 1.57 C ATOM 899 CG ARG A 58 2.214 14.690 -9.074 1.00 2.13 C ATOM 900 CD ARG A 58 3.284 15.552 -9.751 1.00 2.07 C ATOM 901 NE ARG A 58 2.983 16.989 -9.656 1.00 2.83 N ATOM 902 CZ ARG A 58 3.799 17.967 -10.074 1.00 3.21 C ATOM 903 NH1 ARG A 58 3.434 19.245 -9.963 1.00 4.03 N ATOM 904 NH2 ARG A 58 4.983 17.662 -10.605 1.00 3.40 N ATOM 0 H ARG A 58 2.792 10.694 -7.470 1.00 1.25 H new ATOM 0 HA ARG A 58 1.860 12.709 -7.337 1.00 1.36 H new ATOM 0 HB2 ARG A 58 3.618 13.052 -9.102 1.00 1.57 H new ATOM 0 HB3 ARG A 58 2.351 12.924 -10.305 1.00 1.57 H new ATOM 0 HG2 ARG A 58 1.234 14.910 -9.497 1.00 2.13 H new ATOM 0 HG3 ARG A 58 2.162 14.924 -8.011 1.00 2.13 H new ATOM 0 HD2 ARG A 58 4.252 15.354 -9.291 1.00 2.07 H new ATOM 0 HD3 ARG A 58 3.366 15.268 -10.800 1.00 2.07 H new ATOM 0 HE ARG A 58 2.091 17.260 -9.243 1.00 2.83 H new ATOM 0 HH11 ARG A 58 2.529 19.484 -9.558 1.00 4.03 H new ATOM 0 HH12 ARG A 58 4.060 19.984 -10.283 1.00 4.03 H new ATOM 0 HH21 ARG A 58 5.266 16.686 -10.693 1.00 3.40 H new ATOM 0 HH22 ARG A 58 5.605 18.405 -10.924 1.00 3.40 H new ATOM 918 N VAL A 59 -0.442 11.479 -7.779 1.00 1.09 N ATOM 919 CA VAL A 59 -1.884 11.355 -7.759 1.00 1.07 C ATOM 920 C VAL A 59 -2.269 11.346 -6.284 1.00 0.88 C ATOM 921 O VAL A 59 -1.520 10.818 -5.454 1.00 0.77 O ATOM 922 CB VAL A 59 -2.280 10.054 -8.480 1.00 1.11 C ATOM 923 CG1 VAL A 59 -3.762 9.705 -8.305 1.00 1.39 C ATOM 924 CG2 VAL A 59 -2.002 10.157 -9.982 1.00 1.28 C ATOM 0 H VAL A 59 0.011 10.898 -7.073 1.00 1.09 H new ATOM 0 HA VAL A 59 -2.399 12.166 -8.273 1.00 1.07 H new ATOM 0 HB VAL A 59 -1.675 9.270 -8.024 1.00 1.11 H new ATOM 0 HG11 VAL A 59 -3.983 8.778 -8.835 1.00 1.39 H new ATOM 0 HG12 VAL A 59 -3.983 9.578 -7.245 1.00 1.39 H new ATOM 0 HG13 VAL A 59 -4.376 10.510 -8.710 1.00 1.39 H new ATOM 0 HG21 VAL A 59 -2.290 9.226 -10.470 1.00 1.28 H new ATOM 0 HG22 VAL A 59 -2.579 10.981 -10.403 1.00 1.28 H new ATOM 0 HG23 VAL A 59 -0.939 10.338 -10.144 1.00 1.28 H new ATOM 934 N ASP A 60 -3.408 11.952 -5.950 1.00 0.91 N ATOM 935 CA ASP A 60 -3.947 11.880 -4.605 1.00 0.80 C ATOM 936 C ASP A 60 -4.462 10.464 -4.382 1.00 0.76 C ATOM 937 O ASP A 60 -5.224 9.929 -5.182 1.00 0.91 O ATOM 938 CB ASP A 60 -5.094 12.882 -4.424 1.00 1.02 C ATOM 939 CG ASP A 60 -4.603 14.324 -4.463 1.00 1.35 C ATOM 940 OD1 ASP A 60 -4.256 14.846 -3.378 1.00 2.42 O ATOM 941 OD2 ASP A 60 -4.596 14.901 -5.570 1.00 2.26 O ATOM 0 H ASP A 60 -3.973 12.499 -6.600 1.00 0.91 H new ATOM 0 HA ASP A 60 -3.169 12.127 -3.883 1.00 0.80 H new ATOM 0 HB2 ASP A 60 -5.835 12.730 -5.208 1.00 1.02 H new ATOM 0 HB3 ASP A 60 -5.593 12.694 -3.473 1.00 1.02 H new ATOM 946 N ILE A 61 -4.020 9.836 -3.299 1.00 0.65 N ATOM 947 CA ILE A 61 -4.339 8.459 -2.972 1.00 0.69 C ATOM 948 C ILE A 61 -5.737 8.363 -2.363 1.00 0.93 C ATOM 949 O ILE A 61 -6.361 7.305 -2.395 1.00 1.12 O ATOM 950 CB ILE A 61 -3.238 7.966 -2.023 1.00 0.64 C ATOM 951 CG1 ILE A 61 -1.851 8.108 -2.663 1.00 0.61 C ATOM 952 CG2 ILE A 61 -3.411 6.518 -1.599 1.00 0.76 C ATOM 953 CD1 ILE A 61 -1.817 7.685 -4.127 1.00 0.63 C ATOM 0 H ILE A 61 -3.416 10.284 -2.610 1.00 0.65 H new ATOM 0 HA ILE A 61 -4.364 7.826 -3.859 1.00 0.69 H new ATOM 0 HB ILE A 61 -3.323 8.597 -1.138 1.00 0.64 H new ATOM 0 HG12 ILE A 61 -1.526 9.146 -2.584 1.00 0.61 H new ATOM 0 HG13 ILE A 61 -1.136 7.507 -2.101 1.00 0.61 H new ATOM 0 HG21 ILE A 61 -2.599 6.235 -0.929 1.00 0.76 H new ATOM 0 HG22 ILE A 61 -4.364 6.401 -1.083 1.00 0.76 H new ATOM 0 HG23 ILE A 61 -3.395 5.876 -2.480 1.00 0.76 H new ATOM 0 HD11 ILE A 61 -0.807 7.810 -4.519 1.00 0.63 H new ATOM 0 HD12 ILE A 61 -2.111 6.639 -4.210 1.00 0.63 H new ATOM 0 HD13 ILE A 61 -2.508 8.303 -4.700 1.00 0.63 H new ATOM 965 N GLU A 62 -6.216 9.466 -1.790 1.00 0.96 N ATOM 966 CA GLU A 62 -7.552 9.555 -1.232 1.00 1.17 C ATOM 967 C GLU A 62 -8.583 9.322 -2.336 1.00 1.74 C ATOM 968 O GLU A 62 -8.481 9.896 -3.417 1.00 2.28 O ATOM 969 CB GLU A 62 -7.723 10.944 -0.610 1.00 1.71 C ATOM 970 CG GLU A 62 -9.085 11.127 0.068 1.00 1.98 C ATOM 971 CD GLU A 62 -9.354 12.586 0.444 1.00 3.19 C ATOM 972 OE1 GLU A 62 -8.376 13.356 0.582 1.00 4.23 O ATOM 973 OE2 GLU A 62 -10.556 12.909 0.565 1.00 3.92 O ATOM 0 H GLU A 62 -5.677 10.328 -1.702 1.00 0.96 H new ATOM 0 HA GLU A 62 -7.700 8.796 -0.464 1.00 1.17 H new ATOM 0 HB2 GLU A 62 -6.933 11.109 0.122 1.00 1.71 H new ATOM 0 HB3 GLU A 62 -7.603 11.701 -1.385 1.00 1.71 H new ATOM 0 HG2 GLU A 62 -9.871 10.775 -0.600 1.00 1.98 H new ATOM 0 HG3 GLU A 62 -9.128 10.509 0.965 1.00 1.98 H new