USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 145:sc= 0.674 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0892 K(o=-9.9,f=-14) USER MOD Set 1.3: A 54 CYS SG : rot 179:sc= -2.93! USER MOD Set 1.4: A 57 CYS SG : rot -23:sc= -7.53! USER MOD Set 2.1: A 17 CYS SG : rot -165:sc= -5.62! USER MOD Set 2.2: A 20 CYS SG : rot -30:sc= -9.22! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.315 K(o=-15,f=-18) USER MOD Set 2.4: A 43 CYS SG : rot 127:sc= -0.647 USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0614) USER MOD Single : A 18 THR OG1 : rot -81:sc= 1.82 USER MOD Single : A 22 SER OG : rot -72:sc= 0.746 USER MOD Single : A 36 MET CE :methyl 179:sc= 0 (180deg=-0.00257) USER MOD Single : A 41 GLN : amide:sc= -0.0237 X(o=-0.024,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 116:sc= 0.15 USER MOD Single : A 51 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.67) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 143:sc= 0.655 (180deg=-0.421!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.540 -7.984 4.123 1.00 0.49 N ATOM 186 CA GLU A 14 -1.242 -7.912 2.708 1.00 0.62 C ATOM 187 C GLU A 14 -2.361 -8.668 1.998 1.00 1.00 C ATOM 188 O GLU A 14 -2.527 -9.862 2.232 1.00 1.49 O ATOM 189 CB GLU A 14 0.130 -8.567 2.461 1.00 1.01 C ATOM 190 CG GLU A 14 0.615 -8.496 1.007 1.00 2.39 C ATOM 191 CD GLU A 14 0.021 -9.565 0.087 1.00 3.50 C ATOM 192 OE1 GLU A 14 0.431 -10.737 0.215 1.00 3.72 O ATOM 193 OE2 GLU A 14 -0.783 -9.176 -0.788 1.00 5.04 O ATOM 0 HA GLU A 14 -1.191 -6.888 2.337 1.00 0.62 H new ATOM 0 HB2 GLU A 14 0.869 -8.086 3.101 1.00 1.01 H new ATOM 0 HB3 GLU A 14 0.079 -9.613 2.763 1.00 1.01 H new ATOM 0 HG2 GLU A 14 0.373 -7.513 0.604 1.00 2.39 H new ATOM 0 HG3 GLU A 14 1.701 -8.587 0.995 1.00 2.39 H new ATOM 200 N GLU A 15 -3.152 -8.000 1.157 1.00 1.08 N ATOM 201 CA GLU A 15 -4.101 -8.704 0.318 1.00 1.38 C ATOM 202 C GLU A 15 -4.214 -8.016 -1.044 1.00 1.48 C ATOM 203 O GLU A 15 -5.186 -7.316 -1.318 1.00 2.71 O ATOM 204 CB GLU A 15 -5.452 -8.862 1.039 1.00 1.69 C ATOM 205 CG GLU A 15 -6.224 -10.041 0.433 1.00 1.96 C ATOM 206 CD GLU A 15 -7.686 -10.063 0.885 1.00 2.58 C ATOM 207 OE1 GLU A 15 -7.918 -10.277 2.095 1.00 3.44 O ATOM 208 OE2 GLU A 15 -8.559 -9.873 0.007 1.00 3.26 O ATOM 0 H GLU A 15 -3.150 -6.986 1.045 1.00 1.08 H new ATOM 0 HA GLU A 15 -3.741 -9.715 0.127 1.00 1.38 H new ATOM 0 HB2 GLU A 15 -5.290 -9.029 2.104 1.00 1.69 H new ATOM 0 HB3 GLU A 15 -6.035 -7.946 0.945 1.00 1.69 H new ATOM 0 HG2 GLU A 15 -6.182 -9.981 -0.655 1.00 1.96 H new ATOM 0 HG3 GLU A 15 -5.742 -10.976 0.720 1.00 1.96 H new ATOM 215 N LYS A 16 -3.220 -8.262 -1.905 1.00 0.83 N ATOM 216 CA LYS A 16 -3.058 -7.754 -3.266 1.00 0.70 C ATOM 217 C LYS A 16 -2.869 -6.232 -3.295 1.00 0.60 C ATOM 218 O LYS A 16 -3.243 -5.520 -2.364 1.00 0.92 O ATOM 219 CB LYS A 16 -4.143 -8.370 -4.164 1.00 0.75 C ATOM 220 CG LYS A 16 -5.001 -7.415 -4.983 1.00 1.87 C ATOM 221 CD LYS A 16 -5.974 -6.625 -4.101 1.00 2.99 C ATOM 222 CE LYS A 16 -7.067 -5.958 -4.932 1.00 4.36 C ATOM 223 NZ LYS A 16 -8.076 -6.945 -5.369 1.00 4.62 N ATOM 0 H LYS A 16 -2.446 -8.872 -1.643 1.00 0.83 H new ATOM 0 HA LYS A 16 -2.119 -8.084 -3.710 1.00 0.70 H new ATOM 0 HB2 LYS A 16 -3.657 -9.061 -4.853 1.00 0.75 H new ATOM 0 HB3 LYS A 16 -4.806 -8.962 -3.533 1.00 0.75 H new ATOM 0 HG2 LYS A 16 -4.357 -6.722 -5.525 1.00 1.87 H new ATOM 0 HG3 LYS A 16 -5.562 -7.979 -5.728 1.00 1.87 H new ATOM 0 HD2 LYS A 16 -6.428 -7.293 -3.370 1.00 2.99 H new ATOM 0 HD3 LYS A 16 -5.426 -5.866 -3.542 1.00 2.99 H new ATOM 0 HE2 LYS A 16 -7.549 -5.176 -4.345 1.00 4.36 H new ATOM 0 HE3 LYS A 16 -6.623 -5.476 -5.803 1.00 4.36 H new ATOM 0 HZ1 LYS A 16 -8.890 -6.449 -5.783 1.00 4.62 H new ATOM 0 HZ2 LYS A 16 -7.657 -7.578 -6.080 1.00 4.62 H new ATOM 0 HZ3 LYS A 16 -8.391 -7.505 -4.551 1.00 4.62 H new ATOM 237 N CYS A 17 -2.236 -5.697 -4.344 1.00 0.40 N ATOM 238 CA CYS A 17 -2.063 -4.274 -4.464 1.00 0.33 C ATOM 239 C CYS A 17 -3.374 -3.669 -4.968 1.00 0.39 C ATOM 240 O CYS A 17 -4.136 -4.280 -5.716 1.00 0.64 O ATOM 241 CB CYS A 17 -0.899 -3.959 -5.408 1.00 0.36 C ATOM 242 SG CYS A 17 -0.203 -2.285 -5.160 1.00 0.32 S ATOM 0 H CYS A 17 -1.841 -6.239 -5.112 1.00 0.40 H new ATOM 0 HA CYS A 17 -1.819 -3.838 -3.495 1.00 0.33 H new ATOM 0 HB2 CYS A 17 -0.111 -4.698 -5.262 1.00 0.36 H new ATOM 0 HB3 CYS A 17 -1.240 -4.055 -6.439 1.00 0.36 H new ATOM 0 HG CYS A 17 0.550 -1.974 -6.173 1.00 0.32 H new ATOM 247 N THR A 18 -3.629 -2.431 -4.578 1.00 0.32 N ATOM 248 CA THR A 18 -4.790 -1.685 -5.019 1.00 0.38 C ATOM 249 C THR A 18 -4.355 -0.468 -5.810 1.00 0.34 C ATOM 250 O THR A 18 -5.035 -0.059 -6.745 1.00 0.41 O ATOM 251 CB THR A 18 -5.617 -1.269 -3.811 1.00 0.68 C ATOM 252 OG1 THR A 18 -4.785 -0.612 -2.885 1.00 2.82 O ATOM 253 CG2 THR A 18 -6.268 -2.473 -3.129 1.00 1.84 C ATOM 0 H THR A 18 -3.027 -1.912 -3.939 1.00 0.32 H new ATOM 0 HA THR A 18 -5.401 -2.315 -5.665 1.00 0.38 H new ATOM 0 HB THR A 18 -6.409 -0.605 -4.158 1.00 0.68 H new ATOM 0 HG1 THR A 18 -4.292 -1.276 -2.359 1.00 2.82 H new ATOM 0 HG21 THR A 18 -6.850 -2.135 -2.271 1.00 1.84 H new ATOM 0 HG22 THR A 18 -6.925 -2.980 -3.836 1.00 1.84 H new ATOM 0 HG23 THR A 18 -5.494 -3.163 -2.793 1.00 1.84 H new ATOM 261 N ILE A 19 -3.207 0.106 -5.462 1.00 0.30 N ATOM 262 CA ILE A 19 -2.714 1.306 -6.091 1.00 0.32 C ATOM 263 C ILE A 19 -2.323 0.999 -7.522 1.00 0.38 C ATOM 264 O ILE A 19 -2.585 1.795 -8.419 1.00 0.46 O ATOM 265 CB ILE A 19 -1.552 1.848 -5.250 1.00 0.31 C ATOM 266 CG1 ILE A 19 -2.101 2.406 -3.926 1.00 0.31 C ATOM 267 CG2 ILE A 19 -0.784 2.945 -5.987 1.00 0.38 C ATOM 268 CD1 ILE A 19 -1.883 1.468 -2.742 1.00 0.33 C ATOM 0 H ILE A 19 -2.596 -0.258 -4.731 1.00 0.30 H new ATOM 0 HA ILE A 19 -3.480 2.080 -6.137 1.00 0.32 H new ATOM 0 HB ILE A 19 -0.861 1.027 -5.058 1.00 0.31 H new ATOM 0 HG12 ILE A 19 -1.623 3.363 -3.716 1.00 0.31 H new ATOM 0 HG13 ILE A 19 -3.168 2.600 -4.036 1.00 0.31 H new ATOM 0 HG21 ILE A 19 0.031 3.303 -5.359 1.00 0.38 H new ATOM 0 HG22 ILE A 19 -0.377 2.544 -6.915 1.00 0.38 H new ATOM 0 HG23 ILE A 19 -1.458 3.771 -6.214 1.00 0.38 H new ATOM 0 HD11 ILE A 19 -2.293 1.921 -1.839 1.00 0.33 H new ATOM 0 HD12 ILE A 19 -2.385 0.519 -2.932 1.00 0.33 H new ATOM 0 HD13 ILE A 19 -0.815 1.293 -2.608 1.00 0.33 H new ATOM 280 N CYS A 20 -1.730 -0.174 -7.738 1.00 0.38 N ATOM 281 CA CYS A 20 -1.430 -0.629 -9.080 1.00 0.44 C ATOM 282 C CYS A 20 -2.516 -1.582 -9.587 1.00 0.32 C ATOM 283 O CYS A 20 -2.296 -2.290 -10.567 1.00 0.38 O ATOM 284 CB CYS A 20 -0.041 -1.275 -9.096 1.00 0.71 C ATOM 285 SG CYS A 20 0.244 -2.358 -7.673 1.00 1.43 S ATOM 0 H CYS A 20 -1.451 -0.819 -6.999 1.00 0.38 H new ATOM 0 HA CYS A 20 -1.419 0.222 -9.762 1.00 0.44 H new ATOM 0 HB2 CYS A 20 0.077 -1.850 -10.014 1.00 0.71 H new ATOM 0 HB3 CYS A 20 0.718 -0.493 -9.110 1.00 0.71 H new ATOM 0 HG CYS A 20 -0.438 -1.925 -6.655 1.00 1.43 H new ATOM 290 N LEU A 21 -3.688 -1.586 -8.940 1.00 0.30 N ATOM 291 CA LEU A 21 -4.863 -2.374 -9.321 1.00 0.35 C ATOM 292 C LEU A 21 -4.533 -3.798 -9.794 1.00 0.42 C ATOM 293 O LEU A 21 -5.156 -4.324 -10.714 1.00 0.69 O ATOM 294 CB LEU A 21 -5.714 -1.573 -10.304 1.00 0.42 C ATOM 295 CG LEU A 21 -6.738 -0.701 -9.562 1.00 0.51 C ATOM 296 CD1 LEU A 21 -6.476 0.788 -9.772 1.00 0.73 C ATOM 297 CD2 LEU A 21 -8.140 -1.078 -10.036 1.00 0.83 C ATOM 0 H LEU A 21 -3.848 -1.020 -8.107 1.00 0.30 H new ATOM 0 HA LEU A 21 -5.458 -2.550 -8.425 1.00 0.35 H new ATOM 0 HB2 LEU A 21 -5.071 -0.942 -10.918 1.00 0.42 H new ATOM 0 HB3 LEU A 21 -6.232 -2.253 -10.980 1.00 0.42 H new ATOM 0 HG LEU A 21 -6.646 -0.886 -8.492 1.00 0.51 H new ATOM 0 HD11 LEU A 21 -7.223 1.369 -9.230 1.00 0.73 H new ATOM 0 HD12 LEU A 21 -5.482 1.038 -9.401 1.00 0.73 H new ATOM 0 HD13 LEU A 21 -6.536 1.022 -10.835 1.00 0.73 H new ATOM 0 HD21 LEU A 21 -8.877 -0.466 -9.516 1.00 0.83 H new ATOM 0 HD22 LEU A 21 -8.219 -0.908 -11.110 1.00 0.83 H new ATOM 0 HD23 LEU A 21 -8.326 -2.130 -9.821 1.00 0.83 H new ATOM 309 N SER A 22 -3.592 -4.469 -9.129 1.00 0.37 N ATOM 310 CA SER A 22 -3.275 -5.849 -9.474 1.00 0.39 C ATOM 311 C SER A 22 -2.671 -6.604 -8.289 1.00 0.41 C ATOM 312 O SER A 22 -2.403 -6.035 -7.236 1.00 0.51 O ATOM 313 CB SER A 22 -2.356 -5.865 -10.702 1.00 0.50 C ATOM 314 OG SER A 22 -1.257 -5.001 -10.526 1.00 2.38 O ATOM 0 H SER A 22 -3.045 -4.083 -8.360 1.00 0.37 H new ATOM 0 HA SER A 22 -4.197 -6.375 -9.724 1.00 0.39 H new ATOM 0 HB2 SER A 22 -2.000 -6.880 -10.880 1.00 0.50 H new ATOM 0 HB3 SER A 22 -2.920 -5.566 -11.586 1.00 0.50 H new ATOM 0 HG SER A 22 -1.560 -4.071 -10.583 1.00 2.38 H new ATOM 320 N ILE A 23 -2.487 -7.915 -8.438 1.00 0.47 N ATOM 321 CA ILE A 23 -1.808 -8.731 -7.453 1.00 0.50 C ATOM 322 C ILE A 23 -0.365 -8.254 -7.302 1.00 0.49 C ATOM 323 O ILE A 23 0.235 -7.766 -8.257 1.00 0.54 O ATOM 324 CB ILE A 23 -1.887 -10.207 -7.860 1.00 0.56 C ATOM 325 CG1 ILE A 23 -1.676 -10.402 -9.367 1.00 0.63 C ATOM 326 CG2 ILE A 23 -3.188 -10.826 -7.327 1.00 0.70 C ATOM 327 CD1 ILE A 23 -2.966 -10.628 -10.150 1.00 2.49 C ATOM 0 H ILE A 23 -2.810 -8.437 -9.253 1.00 0.47 H new ATOM 0 HA ILE A 23 -2.294 -8.631 -6.483 1.00 0.50 H new ATOM 0 HB ILE A 23 -1.063 -10.749 -7.397 1.00 0.56 H new ATOM 0 HG12 ILE A 23 -1.168 -9.525 -9.769 1.00 0.63 H new ATOM 0 HG13 ILE A 23 -1.014 -11.254 -9.524 1.00 0.63 H new ATOM 0 HG21 ILE A 23 -3.238 -11.875 -7.619 1.00 0.70 H new ATOM 0 HG22 ILE A 23 -3.208 -10.751 -6.240 1.00 0.70 H new ATOM 0 HG23 ILE A 23 -4.042 -10.292 -7.743 1.00 0.70 H new ATOM 0 HD11 ILE A 23 -2.732 -10.757 -11.207 1.00 2.49 H new ATOM 0 HD12 ILE A 23 -3.466 -11.522 -9.777 1.00 2.49 H new ATOM 0 HD13 ILE A 23 -3.622 -9.767 -10.026 1.00 2.49 H new ATOM 339 N LEU A 24 0.187 -8.390 -6.095 1.00 0.49 N ATOM 340 CA LEU A 24 1.591 -8.141 -5.863 1.00 0.51 C ATOM 341 C LEU A 24 2.454 -9.145 -6.623 1.00 0.64 C ATOM 342 O LEU A 24 1.973 -10.155 -7.133 1.00 0.72 O ATOM 343 CB LEU A 24 1.873 -8.213 -4.357 1.00 0.54 C ATOM 344 CG LEU A 24 1.619 -6.887 -3.636 1.00 0.38 C ATOM 345 CD1 LEU A 24 1.845 -7.067 -2.137 1.00 0.45 C ATOM 346 CD2 LEU A 24 2.536 -5.763 -4.122 1.00 0.51 C ATOM 0 H LEU A 24 -0.331 -8.674 -5.263 1.00 0.49 H new ATOM 0 HA LEU A 24 1.844 -7.146 -6.230 1.00 0.51 H new ATOM 0 HB2 LEU A 24 1.248 -8.987 -3.913 1.00 0.54 H new ATOM 0 HB3 LEU A 24 2.910 -8.512 -4.201 1.00 0.54 H new ATOM 0 HG LEU A 24 0.589 -6.606 -3.854 1.00 0.38 H new ATOM 0 HD11 LEU A 24 1.664 -6.122 -1.626 1.00 0.45 H new ATOM 0 HD12 LEU A 24 1.160 -7.824 -1.754 1.00 0.45 H new ATOM 0 HD13 LEU A 24 2.873 -7.384 -1.959 1.00 0.45 H new ATOM 0 HD21 LEU A 24 2.310 -4.847 -3.575 1.00 0.51 H new ATOM 0 HD22 LEU A 24 3.576 -6.042 -3.950 1.00 0.51 H new ATOM 0 HD23 LEU A 24 2.376 -5.598 -5.188 1.00 0.51 H new ATOM 410 N ASP A 29 11.516 -4.677 -2.989 1.00 0.42 N ATOM 411 CA ASP A 29 11.118 -4.672 -1.591 1.00 0.36 C ATOM 412 C ASP A 29 9.711 -4.074 -1.507 1.00 0.35 C ATOM 413 O ASP A 29 9.277 -3.308 -2.373 1.00 0.52 O ATOM 414 CB ASP A 29 12.159 -3.888 -0.771 1.00 0.57 C ATOM 415 CG ASP A 29 12.102 -4.139 0.738 1.00 1.27 C ATOM 416 OD1 ASP A 29 11.037 -4.538 1.250 1.00 2.40 O ATOM 417 OD2 ASP A 29 13.117 -3.900 1.431 1.00 2.18 O ATOM 0 HA ASP A 29 11.083 -5.677 -1.171 1.00 0.36 H new ATOM 0 HB2 ASP A 29 13.155 -4.146 -1.131 1.00 0.57 H new ATOM 0 HB3 ASP A 29 12.019 -2.823 -0.954 1.00 0.57 H new ATOM 422 N VAL A 30 8.958 -4.438 -0.477 1.00 0.40 N ATOM 423 CA VAL A 30 7.616 -3.983 -0.254 1.00 0.37 C ATOM 424 C VAL A 30 7.502 -3.360 1.110 1.00 0.49 C ATOM 425 O VAL A 30 8.374 -3.507 1.962 1.00 0.75 O ATOM 426 CB VAL A 30 6.643 -5.131 -0.429 1.00 0.36 C ATOM 427 CG1 VAL A 30 6.687 -5.556 -1.881 1.00 0.49 C ATOM 428 CG2 VAL A 30 6.951 -6.298 0.493 1.00 0.42 C ATOM 0 H VAL A 30 9.288 -5.080 0.243 1.00 0.40 H new ATOM 0 HA VAL A 30 7.364 -3.219 -0.990 1.00 0.37 H new ATOM 0 HB VAL A 30 5.641 -4.797 -0.158 1.00 0.36 H new ATOM 0 HG11 VAL A 30 5.995 -6.383 -2.039 1.00 0.49 H new ATOM 0 HG12 VAL A 30 6.400 -4.717 -2.515 1.00 0.49 H new ATOM 0 HG13 VAL A 30 7.698 -5.874 -2.136 1.00 0.49 H new ATOM 0 HG21 VAL A 30 6.225 -7.094 0.328 1.00 0.42 H new ATOM 0 HG22 VAL A 30 7.953 -6.672 0.284 1.00 0.42 H new ATOM 0 HG23 VAL A 30 6.896 -5.967 1.530 1.00 0.42 H new ATOM 438 N ARG A 31 6.427 -2.608 1.302 1.00 0.36 N ATOM 439 CA ARG A 31 6.350 -1.737 2.455 1.00 0.37 C ATOM 440 C ARG A 31 4.907 -1.460 2.807 1.00 0.35 C ATOM 441 O ARG A 31 4.049 -1.339 1.938 1.00 0.37 O ATOM 442 CB ARG A 31 7.151 -0.451 2.195 1.00 0.39 C ATOM 443 CG ARG A 31 8.138 -0.107 3.319 1.00 0.57 C ATOM 444 CD ARG A 31 9.214 -1.198 3.337 1.00 1.46 C ATOM 445 NE ARG A 31 10.382 -0.899 4.162 1.00 1.95 N ATOM 446 CZ ARG A 31 11.467 -1.686 4.129 1.00 2.78 C ATOM 447 NH1 ARG A 31 11.492 -2.771 3.356 1.00 3.45 N ATOM 448 NH2 ARG A 31 12.523 -1.393 4.888 1.00 3.23 N ATOM 0 H ARG A 31 5.614 -2.586 0.686 1.00 0.36 H new ATOM 0 HA ARG A 31 6.798 -2.229 3.318 1.00 0.37 H new ATOM 0 HB2 ARG A 31 7.700 -0.557 1.260 1.00 0.39 H new ATOM 0 HB3 ARG A 31 6.457 0.380 2.064 1.00 0.39 H new ATOM 0 HG2 ARG A 31 8.587 0.872 3.149 1.00 0.57 H new ATOM 0 HG3 ARG A 31 7.624 -0.059 4.279 1.00 0.57 H new ATOM 0 HD2 ARG A 31 8.764 -2.125 3.693 1.00 1.46 H new ATOM 0 HD3 ARG A 31 9.546 -1.377 2.314 1.00 1.46 H new ATOM 0 HE ARG A 31 10.372 -0.081 4.771 1.00 1.95 H new ATOM 0 HH11 ARG A 31 10.682 -3.008 2.784 1.00 3.45 H new ATOM 0 HH12 ARG A 31 12.321 -3.364 3.337 1.00 3.45 H new ATOM 0 HH21 ARG A 31 12.505 -0.571 5.492 1.00 3.23 H new ATOM 0 HH22 ARG A 31 13.349 -1.990 4.864 1.00 3.23 H new ATOM 462 N ARG A 32 4.633 -1.374 4.103 1.00 0.42 N ATOM 463 CA ARG A 32 3.288 -1.277 4.601 1.00 0.42 C ATOM 464 C ARG A 32 3.082 0.091 5.195 1.00 0.41 C ATOM 465 O ARG A 32 4.018 0.672 5.741 1.00 0.55 O ATOM 466 CB ARG A 32 3.029 -2.433 5.571 1.00 0.63 C ATOM 467 CG ARG A 32 3.867 -2.439 6.850 1.00 0.68 C ATOM 468 CD ARG A 32 3.763 -3.837 7.471 1.00 1.32 C ATOM 469 NE ARG A 32 4.337 -3.877 8.818 1.00 1.76 N ATOM 470 CZ ARG A 32 5.628 -3.894 9.155 1.00 1.88 C ATOM 471 NH1 ARG A 32 6.572 -3.902 8.212 1.00 2.78 N ATOM 472 NH2 ARG A 32 5.964 -3.896 10.443 1.00 2.36 N ATOM 0 H ARG A 32 5.347 -1.370 4.831 1.00 0.42 H new ATOM 0 HA ARG A 32 2.552 -1.378 3.804 1.00 0.42 H new ATOM 0 HB2 ARG A 32 1.976 -2.416 5.851 1.00 0.63 H new ATOM 0 HB3 ARG A 32 3.203 -3.370 5.042 1.00 0.63 H new ATOM 0 HG2 ARG A 32 4.906 -2.196 6.627 1.00 0.68 H new ATOM 0 HG3 ARG A 32 3.505 -1.683 7.547 1.00 0.68 H new ATOM 0 HD2 ARG A 32 2.717 -4.140 7.512 1.00 1.32 H new ATOM 0 HD3 ARG A 32 4.278 -4.557 6.835 1.00 1.32 H new ATOM 0 HE ARG A 32 3.671 -3.894 9.590 1.00 1.76 H new ATOM 0 HH11 ARG A 32 6.309 -3.895 7.227 1.00 2.78 H new ATOM 0 HH12 ARG A 32 7.557 -3.915 8.477 1.00 2.78 H new ATOM 0 HH21 ARG A 32 5.238 -3.885 11.159 1.00 2.36 H new ATOM 0 HH22 ARG A 32 6.947 -3.909 10.714 1.00 2.36 H new ATOM 486 N LEU A 33 1.874 0.627 5.035 1.00 0.37 N ATOM 487 CA LEU A 33 1.608 1.929 5.615 1.00 0.38 C ATOM 488 C LEU A 33 1.609 1.732 7.128 1.00 0.41 C ATOM 489 O LEU A 33 1.151 0.686 7.590 1.00 0.49 O ATOM 490 CB LEU A 33 0.275 2.552 5.169 1.00 0.46 C ATOM 491 CG LEU A 33 -0.125 2.316 3.717 1.00 0.43 C ATOM 492 CD1 LEU A 33 -0.909 1.010 3.551 1.00 0.82 C ATOM 493 CD2 LEU A 33 -0.973 3.481 3.211 1.00 0.98 C ATOM 0 H LEU A 33 1.098 0.198 4.531 1.00 0.37 H new ATOM 0 HA LEU A 33 2.374 2.627 5.277 1.00 0.38 H new ATOM 0 HB2 LEU A 33 -0.516 2.163 5.810 1.00 0.46 H new ATOM 0 HB3 LEU A 33 0.325 3.627 5.340 1.00 0.46 H new ATOM 0 HG LEU A 33 0.792 2.242 3.133 1.00 0.43 H new ATOM 0 HD11 LEU A 33 -1.176 0.877 2.503 1.00 0.82 H new ATOM 0 HD12 LEU A 33 -0.293 0.172 3.878 1.00 0.82 H new ATOM 0 HD13 LEU A 33 -1.816 1.051 4.154 1.00 0.82 H new ATOM 0 HD21 LEU A 33 -1.254 3.303 2.173 1.00 0.98 H new ATOM 0 HD22 LEU A 33 -1.873 3.568 3.820 1.00 0.98 H new ATOM 0 HD23 LEU A 33 -0.399 4.405 3.278 1.00 0.98 H new ATOM 505 N PRO A 34 2.008 2.739 7.917 1.00 0.46 N ATOM 506 CA PRO A 34 1.967 2.653 9.370 1.00 0.58 C ATOM 507 C PRO A 34 0.551 2.440 9.940 1.00 0.57 C ATOM 508 O PRO A 34 0.411 2.252 11.142 1.00 0.73 O ATOM 509 CB PRO A 34 2.655 3.922 9.890 1.00 0.70 C ATOM 510 CG PRO A 34 2.727 4.875 8.695 1.00 0.61 C ATOM 511 CD PRO A 34 2.615 3.976 7.464 1.00 0.51 C ATOM 0 HA PRO A 34 2.493 1.763 9.714 1.00 0.58 H new ATOM 0 HB2 PRO A 34 2.090 4.365 10.710 1.00 0.70 H new ATOM 0 HB3 PRO A 34 3.651 3.698 10.273 1.00 0.70 H new ATOM 0 HG2 PRO A 34 1.919 5.606 8.724 1.00 0.61 H new ATOM 0 HG3 PRO A 34 3.663 5.434 8.692 1.00 0.61 H new ATOM 0 HD2 PRO A 34 2.007 4.448 6.692 1.00 0.51 H new ATOM 0 HD3 PRO A 34 3.596 3.790 7.027 1.00 0.51 H new ATOM 519 N CYS A 35 -0.481 2.419 9.085 1.00 0.50 N ATOM 520 CA CYS A 35 -1.811 1.906 9.374 1.00 0.57 C ATOM 521 C CYS A 35 -1.722 0.477 9.927 1.00 0.63 C ATOM 522 O CYS A 35 -2.136 0.238 11.056 1.00 0.91 O ATOM 523 CB CYS A 35 -2.616 1.935 8.066 1.00 0.66 C ATOM 524 SG CYS A 35 -4.212 1.082 8.228 1.00 1.23 S ATOM 0 H CYS A 35 -0.399 2.777 8.133 1.00 0.50 H new ATOM 0 HA CYS A 35 -2.302 2.519 10.130 1.00 0.57 H new ATOM 0 HB2 CYS A 35 -2.787 2.970 7.769 1.00 0.66 H new ATOM 0 HB3 CYS A 35 -2.034 1.467 7.272 1.00 0.66 H new ATOM 0 HG CYS A 35 -5.104 1.689 7.503 1.00 1.23 H new ATOM 529 N MET A 36 -1.269 -0.473 9.094 1.00 0.51 N ATOM 530 CA MET A 36 -1.389 -1.920 9.250 1.00 0.56 C ATOM 531 C MET A 36 -1.329 -2.591 7.873 1.00 0.53 C ATOM 532 O MET A 36 -0.609 -3.566 7.692 1.00 0.69 O ATOM 533 CB MET A 36 -2.686 -2.336 9.970 1.00 0.62 C ATOM 534 CG MET A 36 -2.441 -2.695 11.441 1.00 1.60 C ATOM 535 SD MET A 36 -3.938 -2.833 12.461 1.00 2.58 S ATOM 536 CE MET A 36 -4.804 -4.189 11.631 1.00 3.48 C ATOM 0 H MET A 36 -0.776 -0.227 8.236 1.00 0.51 H new ATOM 0 HA MET A 36 -0.556 -2.247 9.872 1.00 0.56 H new ATOM 0 HB2 MET A 36 -3.409 -1.523 9.912 1.00 0.62 H new ATOM 0 HB3 MET A 36 -3.126 -3.191 9.457 1.00 0.62 H new ATOM 0 HG2 MET A 36 -1.903 -3.642 11.483 1.00 1.60 H new ATOM 0 HG3 MET A 36 -1.790 -1.939 11.880 1.00 1.60 H new ATOM 0 HE1 MET A 36 -5.736 -4.401 12.156 1.00 3.48 H new ATOM 0 HE2 MET A 36 -5.024 -3.905 10.602 1.00 3.48 H new ATOM 0 HE3 MET A 36 -4.175 -5.079 11.635 1.00 3.48 H new ATOM 546 N HIS A 37 -2.132 -2.112 6.914 1.00 0.42 N ATOM 547 CA HIS A 37 -2.217 -2.728 5.590 1.00 0.38 C ATOM 548 C HIS A 37 -0.889 -2.573 4.837 1.00 0.31 C ATOM 549 O HIS A 37 -0.190 -1.575 5.025 1.00 0.37 O ATOM 550 CB HIS A 37 -3.356 -2.088 4.781 1.00 0.42 C ATOM 551 CG HIS A 37 -4.733 -2.225 5.407 1.00 0.54 C ATOM 552 ND1 HIS A 37 -5.504 -1.262 6.084 1.00 0.51 N ATOM 553 CD2 HIS A 37 -5.442 -3.388 5.370 1.00 0.75 C ATOM 554 CE1 HIS A 37 -6.621 -1.893 6.472 1.00 0.65 C ATOM 555 NE2 HIS A 37 -6.614 -3.172 6.059 1.00 0.79 N ATOM 0 H HIS A 37 -2.733 -1.297 7.034 1.00 0.42 H new ATOM 0 HA HIS A 37 -2.423 -3.791 5.717 1.00 0.38 H new ATOM 0 HB2 HIS A 37 -3.137 -1.029 4.646 1.00 0.42 H new ATOM 0 HB3 HIS A 37 -3.376 -2.538 3.789 1.00 0.42 H new ATOM 0 HD2 HIS A 37 -5.141 -4.307 4.890 1.00 0.75 H new ATOM 0 HE1 HIS A 37 -7.418 -1.436 7.039 1.00 0.65 H new ATOM 0 HE2 HIS A 37 -7.347 -3.861 6.226 1.00 0.79 H new ATOM 563 N LEU A 38 -0.565 -3.522 3.950 1.00 0.26 N ATOM 564 CA LEU A 38 0.701 -3.545 3.202 1.00 0.27 C ATOM 565 C LEU A 38 0.512 -3.321 1.706 1.00 0.26 C ATOM 566 O LEU A 38 -0.532 -3.668 1.161 1.00 0.28 O ATOM 567 CB LEU A 38 1.460 -4.850 3.479 1.00 0.30 C ATOM 568 CG LEU A 38 2.816 -4.995 2.764 1.00 0.36 C ATOM 569 CD1 LEU A 38 3.806 -5.843 3.562 1.00 0.81 C ATOM 570 CD2 LEU A 38 2.704 -5.671 1.393 1.00 0.80 C ATOM 0 H LEU A 38 -1.180 -4.305 3.728 1.00 0.26 H new ATOM 0 HA LEU A 38 1.299 -2.706 3.558 1.00 0.27 H new ATOM 0 HB2 LEU A 38 1.625 -4.932 4.553 1.00 0.30 H new ATOM 0 HB3 LEU A 38 0.825 -5.687 3.189 1.00 0.30 H new ATOM 0 HG LEU A 38 3.165 -3.968 2.659 1.00 0.36 H new ATOM 0 HD11 LEU A 38 4.746 -5.915 3.016 1.00 0.81 H new ATOM 0 HD12 LEU A 38 3.984 -5.378 4.532 1.00 0.81 H new ATOM 0 HD13 LEU A 38 3.394 -6.841 3.709 1.00 0.81 H new ATOM 0 HD21 LEU A 38 3.693 -5.743 0.941 1.00 0.80 H new ATOM 0 HD22 LEU A 38 2.286 -6.671 1.513 1.00 0.80 H new ATOM 0 HD23 LEU A 38 2.053 -5.081 0.748 1.00 0.80 H new ATOM 582 N PHE A 39 1.547 -2.783 1.044 1.00 0.25 N ATOM 583 CA PHE A 39 1.590 -2.588 -0.407 1.00 0.23 C ATOM 584 C PHE A 39 3.003 -2.756 -0.967 1.00 0.22 C ATOM 585 O PHE A 39 3.926 -3.105 -0.239 1.00 0.26 O ATOM 586 CB PHE A 39 1.035 -1.196 -0.740 1.00 0.25 C ATOM 587 CG PHE A 39 -0.466 -1.190 -0.653 1.00 0.25 C ATOM 588 CD1 PHE A 39 -1.186 -2.034 -1.511 1.00 2.04 C ATOM 589 CD2 PHE A 39 -1.129 -0.457 0.341 1.00 2.05 C ATOM 590 CE1 PHE A 39 -2.574 -2.152 -1.377 1.00 2.02 C ATOM 591 CE2 PHE A 39 -2.522 -0.570 0.473 1.00 2.08 C ATOM 592 CZ PHE A 39 -3.243 -1.394 -0.410 1.00 0.27 C ATOM 0 H PHE A 39 2.394 -2.466 1.515 1.00 0.25 H new ATOM 0 HA PHE A 39 0.974 -3.355 -0.878 1.00 0.23 H new ATOM 0 HB2 PHE A 39 1.448 -0.460 -0.050 1.00 0.25 H new ATOM 0 HB3 PHE A 39 1.348 -0.904 -1.743 1.00 0.25 H new ATOM 0 HD1 PHE A 39 -0.669 -2.594 -2.276 1.00 2.04 H new ATOM 0 HD2 PHE A 39 -0.571 0.191 1.001 1.00 2.05 H new ATOM 0 HE1 PHE A 39 -3.126 -2.825 -2.017 1.00 2.02 H new ATOM 0 HE2 PHE A 39 -3.038 -0.026 1.250 1.00 2.08 H new ATOM 0 HZ PHE A 39 -4.320 -1.442 -0.341 1.00 0.27 H new ATOM 602 N HIS A 40 3.202 -2.508 -2.268 1.00 0.22 N ATOM 603 CA HIS A 40 4.558 -2.334 -2.772 1.00 0.25 C ATOM 604 C HIS A 40 5.178 -1.133 -2.074 1.00 0.24 C ATOM 605 O HIS A 40 4.492 -0.157 -1.786 1.00 0.21 O ATOM 606 CB HIS A 40 4.613 -2.023 -4.270 1.00 0.37 C ATOM 607 CG HIS A 40 4.315 -3.107 -5.260 1.00 0.32 C ATOM 608 ND1 HIS A 40 3.232 -3.090 -6.148 1.00 0.34 N ATOM 609 CD2 HIS A 40 5.247 -4.013 -5.686 1.00 0.42 C ATOM 610 CE1 HIS A 40 3.533 -3.995 -7.090 1.00 0.47 C ATOM 611 NE2 HIS A 40 4.722 -4.566 -6.833 1.00 0.52 N ATOM 0 H HIS A 40 2.463 -2.426 -2.967 1.00 0.22 H new ATOM 0 HA HIS A 40 5.081 -3.272 -2.585 1.00 0.25 H new ATOM 0 HB2 HIS A 40 3.916 -1.207 -4.460 1.00 0.37 H new ATOM 0 HB3 HIS A 40 5.612 -1.646 -4.489 1.00 0.37 H new ATOM 0 HD2 HIS A 40 6.194 -4.245 -5.221 1.00 0.42 H new ATOM 0 HE1 HIS A 40 2.907 -4.232 -7.938 1.00 0.47 H new ATOM 0 HE2 HIS A 40 5.164 -5.292 -7.397 1.00 0.52 H new ATOM 619 N GLN A 41 6.497 -1.146 -1.920 1.00 0.29 N ATOM 620 CA GLN A 41 7.247 -0.024 -1.392 1.00 0.31 C ATOM 621 C GLN A 41 7.083 1.176 -2.301 1.00 0.31 C ATOM 622 O GLN A 41 6.605 2.226 -1.886 1.00 0.32 O ATOM 623 CB GLN A 41 8.715 -0.457 -1.272 1.00 0.37 C ATOM 624 CG GLN A 41 9.671 0.621 -0.758 1.00 0.50 C ATOM 625 CD GLN A 41 11.065 0.018 -0.619 1.00 1.63 C ATOM 626 OE1 GLN A 41 11.534 -0.208 0.493 1.00 3.22 O ATOM 627 NE2 GLN A 41 11.703 -0.289 -1.741 1.00 1.92 N ATOM 0 H GLN A 41 7.078 -1.948 -2.163 1.00 0.29 H new ATOM 0 HA GLN A 41 6.880 0.269 -0.408 1.00 0.31 H new ATOM 0 HB2 GLN A 41 8.770 -1.317 -0.605 1.00 0.37 H new ATOM 0 HB3 GLN A 41 9.060 -0.790 -2.251 1.00 0.37 H new ATOM 0 HG2 GLN A 41 9.692 1.466 -1.447 1.00 0.50 H new ATOM 0 HG3 GLN A 41 9.327 1.002 0.204 1.00 0.50 H new ATOM 0 HE21 GLN A 41 11.275 -0.083 -2.644 1.00 1.92 H new ATOM 0 HE22 GLN A 41 12.621 -0.731 -1.701 1.00 1.92 H new ATOM 636 N VAL A 42 7.438 0.999 -3.567 1.00 0.33 N ATOM 637 CA VAL A 42 7.363 2.091 -4.529 1.00 0.35 C ATOM 638 C VAL A 42 5.935 2.616 -4.664 1.00 0.33 C ATOM 639 O VAL A 42 5.722 3.777 -5.010 1.00 0.37 O ATOM 640 CB VAL A 42 7.979 1.636 -5.862 1.00 0.41 C ATOM 641 CG1 VAL A 42 6.964 1.214 -6.931 1.00 0.46 C ATOM 642 CG2 VAL A 42 8.899 2.726 -6.417 1.00 0.52 C ATOM 0 H VAL A 42 7.778 0.117 -3.950 1.00 0.33 H new ATOM 0 HA VAL A 42 7.947 2.939 -4.172 1.00 0.35 H new ATOM 0 HB VAL A 42 8.546 0.736 -5.625 1.00 0.41 H new ATOM 0 HG11 VAL A 42 7.492 0.910 -7.835 1.00 0.46 H new ATOM 0 HG12 VAL A 42 6.370 0.379 -6.559 1.00 0.46 H new ATOM 0 HG13 VAL A 42 6.307 2.053 -7.160 1.00 0.46 H new ATOM 0 HG21 VAL A 42 9.330 2.393 -7.361 1.00 0.52 H new ATOM 0 HG22 VAL A 42 8.325 3.638 -6.582 1.00 0.52 H new ATOM 0 HG23 VAL A 42 9.699 2.925 -5.704 1.00 0.52 H new ATOM 652 N CYS A 43 4.946 1.766 -4.376 1.00 0.28 N ATOM 653 CA CYS A 43 3.567 2.220 -4.446 1.00 0.27 C ATOM 654 C CYS A 43 3.240 3.058 -3.223 1.00 0.26 C ATOM 655 O CYS A 43 2.517 4.035 -3.348 1.00 0.28 O ATOM 656 CB CYS A 43 2.603 1.049 -4.416 1.00 0.25 C ATOM 657 SG CYS A 43 2.491 0.272 -6.063 1.00 0.26 S ATOM 0 H CYS A 43 5.073 0.792 -4.101 1.00 0.28 H new ATOM 0 HA CYS A 43 3.463 2.785 -5.373 1.00 0.27 H new ATOM 0 HB2 CYS A 43 2.936 0.315 -3.683 1.00 0.25 H new ATOM 0 HB3 CYS A 43 1.617 1.390 -4.100 1.00 0.25 H new ATOM 0 HG CYS A 43 2.710 -1.005 -5.956 1.00 0.26 H new ATOM 662 N VAL A 44 3.690 2.660 -2.029 1.00 0.25 N ATOM 663 CA VAL A 44 3.347 3.363 -0.808 1.00 0.25 C ATOM 664 C VAL A 44 3.784 4.819 -0.929 1.00 0.28 C ATOM 665 O VAL A 44 3.148 5.706 -0.368 1.00 0.27 O ATOM 666 CB VAL A 44 3.973 2.622 0.389 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.244 3.265 0.944 1.00 0.33 C ATOM 668 CG2 VAL A 44 2.938 2.480 1.501 1.00 0.28 C ATOM 0 H VAL A 44 4.295 1.850 -1.891 1.00 0.25 H new ATOM 0 HA VAL A 44 2.270 3.376 -0.641 1.00 0.25 H new ATOM 0 HB VAL A 44 4.278 1.647 0.009 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.613 2.676 1.783 1.00 0.33 H new ATOM 0 HG12 VAL A 44 6.004 3.301 0.164 1.00 0.33 H new ATOM 0 HG13 VAL A 44 5.022 4.277 1.282 1.00 0.33 H new ATOM 0 HG21 VAL A 44 3.382 1.956 2.347 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.608 3.469 1.820 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.083 1.914 1.132 1.00 0.28 H new ATOM 678 N ASP A 45 4.858 5.038 -1.688 1.00 0.32 N ATOM 679 CA ASP A 45 5.399 6.360 -1.974 1.00 0.35 C ATOM 680 C ASP A 45 4.443 7.148 -2.863 1.00 0.36 C ATOM 681 O ASP A 45 3.799 8.085 -2.399 1.00 0.36 O ATOM 682 CB ASP A 45 6.776 6.246 -2.640 1.00 0.40 C ATOM 683 CG ASP A 45 7.213 7.608 -3.177 1.00 0.52 C ATOM 684 OD1 ASP A 45 7.446 8.498 -2.333 1.00 1.71 O ATOM 685 OD2 ASP A 45 7.246 7.747 -4.421 1.00 1.55 O ATOM 0 H ASP A 45 5.384 4.284 -2.129 1.00 0.32 H new ATOM 0 HA ASP A 45 5.515 6.894 -1.031 1.00 0.35 H new ATOM 0 HB2 ASP A 45 7.507 5.878 -1.920 1.00 0.40 H new ATOM 0 HB3 ASP A 45 6.737 5.521 -3.453 1.00 0.40 H new ATOM 690 N GLN A 46 4.324 6.784 -4.142 1.00 0.39 N ATOM 691 CA GLN A 46 3.537 7.593 -5.067 1.00 0.45 C ATOM 692 C GLN A 46 2.076 7.693 -4.618 1.00 0.39 C ATOM 693 O GLN A 46 1.390 8.668 -4.915 1.00 0.46 O ATOM 694 CB GLN A 46 3.666 7.060 -6.498 1.00 0.55 C ATOM 695 CG GLN A 46 5.138 7.070 -6.932 1.00 1.37 C ATOM 696 CD GLN A 46 5.279 7.105 -8.450 1.00 1.68 C ATOM 697 OE1 GLN A 46 4.696 6.298 -9.164 1.00 1.57 O ATOM 698 NE2 GLN A 46 6.046 8.052 -8.975 1.00 2.96 N ATOM 0 H GLN A 46 4.753 5.954 -4.551 1.00 0.39 H new ATOM 0 HA GLN A 46 3.937 8.607 -5.059 1.00 0.45 H new ATOM 0 HB2 GLN A 46 3.269 6.047 -6.554 1.00 0.55 H new ATOM 0 HB3 GLN A 46 3.074 7.673 -7.178 1.00 0.55 H new ATOM 0 HG2 GLN A 46 5.639 7.937 -6.500 1.00 1.37 H new ATOM 0 HG3 GLN A 46 5.639 6.185 -6.540 1.00 1.37 H new ATOM 0 HE21 GLN A 46 6.525 8.716 -8.367 1.00 2.96 H new ATOM 0 HE22 GLN A 46 6.157 8.116 -9.987 1.00 2.96 H new ATOM 707 N TRP A 47 1.604 6.705 -3.862 1.00 0.30 N ATOM 708 CA TRP A 47 0.312 6.751 -3.217 1.00 0.27 C ATOM 709 C TRP A 47 0.256 7.858 -2.178 1.00 0.30 C ATOM 710 O TRP A 47 -0.629 8.698 -2.230 1.00 0.35 O ATOM 711 CB TRP A 47 0.012 5.407 -2.568 1.00 0.25 C ATOM 712 CG TRP A 47 -1.377 5.313 -2.045 1.00 0.25 C ATOM 713 CD1 TRP A 47 -1.737 5.060 -0.769 1.00 0.27 C ATOM 714 CD2 TRP A 47 -2.612 5.519 -2.787 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.113 5.057 -0.684 1.00 0.29 N ATOM 716 CE2 TRP A 47 -3.697 5.282 -1.905 1.00 0.29 C ATOM 717 CE3 TRP A 47 -2.930 5.867 -4.117 1.00 0.31 C ATOM 718 CZ2 TRP A 47 -5.028 5.343 -2.319 1.00 0.32 C ATOM 719 CZ3 TRP A 47 -4.267 5.997 -4.531 1.00 0.37 C ATOM 720 CH2 TRP A 47 -5.321 5.708 -3.645 1.00 0.37 C ATOM 0 H TRP A 47 2.120 5.844 -3.683 1.00 0.30 H new ATOM 0 HA TRP A 47 -0.442 6.963 -3.975 1.00 0.27 H new ATOM 0 HB2 TRP A 47 0.175 4.613 -3.297 1.00 0.25 H new ATOM 0 HB3 TRP A 47 0.714 5.239 -1.751 1.00 0.25 H new ATOM 0 HD1 TRP A 47 -1.057 4.888 0.052 1.00 0.27 H new ATOM 0 HE1 TRP A 47 -3.633 4.906 0.180 1.00 0.29 H new ATOM 0 HE3 TRP A 47 -2.134 6.036 -4.827 1.00 0.31 H new ATOM 0 HZ2 TRP A 47 -5.825 5.112 -1.628 1.00 0.32 H new ATOM 0 HZ3 TRP A 47 -4.487 6.321 -5.537 1.00 0.37 H new ATOM 0 HH2 TRP A 47 -6.346 5.766 -3.980 1.00 0.37 H new ATOM 731 N LEU A 48 1.195 7.879 -1.237 1.00 0.29 N ATOM 732 CA LEU A 48 1.331 8.962 -0.285 1.00 0.31 C ATOM 733 C LEU A 48 1.362 10.328 -0.976 1.00 0.35 C ATOM 734 O LEU A 48 0.849 11.296 -0.420 1.00 0.42 O ATOM 735 CB LEU A 48 2.578 8.716 0.576 1.00 0.29 C ATOM 736 CG LEU A 48 2.268 7.997 1.899 1.00 0.36 C ATOM 737 CD1 LEU A 48 3.580 7.789 2.655 1.00 0.35 C ATOM 738 CD2 LEU A 48 1.319 8.798 2.800 1.00 0.54 C ATOM 0 H LEU A 48 1.885 7.137 -1.118 1.00 0.29 H new ATOM 0 HA LEU A 48 0.456 8.981 0.364 1.00 0.31 H new ATOM 0 HB2 LEU A 48 3.294 8.123 0.007 1.00 0.29 H new ATOM 0 HB3 LEU A 48 3.056 9.671 0.792 1.00 0.29 H new ATOM 0 HG LEU A 48 1.780 7.054 1.654 1.00 0.36 H new ATOM 0 HD11 LEU A 48 3.380 7.280 3.598 1.00 0.35 H new ATOM 0 HD12 LEU A 48 4.256 7.183 2.051 1.00 0.35 H new ATOM 0 HD13 LEU A 48 4.041 8.756 2.856 1.00 0.35 H new ATOM 0 HD21 LEU A 48 1.135 8.243 3.720 1.00 0.54 H new ATOM 0 HD22 LEU A 48 1.772 9.760 3.041 1.00 0.54 H new ATOM 0 HD23 LEU A 48 0.375 8.961 2.280 1.00 0.54 H new ATOM 750 N ILE A 49 1.942 10.441 -2.172 1.00 0.35 N ATOM 751 CA ILE A 49 1.883 11.675 -2.932 1.00 0.39 C ATOM 752 C ILE A 49 0.442 12.003 -3.348 1.00 0.39 C ATOM 753 O ILE A 49 0.053 13.168 -3.280 1.00 0.53 O ATOM 754 CB ILE A 49 2.851 11.589 -4.118 1.00 0.48 C ATOM 755 CG1 ILE A 49 4.288 11.307 -3.665 1.00 0.62 C ATOM 756 CG2 ILE A 49 2.774 12.840 -4.996 1.00 0.54 C ATOM 757 CD1 ILE A 49 4.886 12.441 -2.848 1.00 0.78 C ATOM 0 H ILE A 49 2.457 9.688 -2.629 1.00 0.35 H new ATOM 0 HA ILE A 49 2.203 12.508 -2.306 1.00 0.39 H new ATOM 0 HB ILE A 49 2.537 10.741 -4.727 1.00 0.48 H new ATOM 0 HG12 ILE A 49 4.304 10.392 -3.073 1.00 0.62 H new ATOM 0 HG13 ILE A 49 4.911 11.130 -4.541 1.00 0.62 H new ATOM 0 HG21 ILE A 49 3.473 12.745 -5.827 1.00 0.54 H new ATOM 0 HG22 ILE A 49 1.762 12.950 -5.384 1.00 0.54 H new ATOM 0 HG23 ILE A 49 3.032 13.717 -4.403 1.00 0.54 H new ATOM 0 HD11 ILE A 49 5.904 12.182 -2.557 1.00 0.78 H new ATOM 0 HD12 ILE A 49 4.900 13.352 -3.446 1.00 0.78 H new ATOM 0 HD13 ILE A 49 4.283 12.603 -1.954 1.00 0.78 H new ATOM 769 N THR A 50 -0.354 11.030 -3.806 1.00 0.41 N ATOM 770 CA THR A 50 -1.728 11.298 -4.212 1.00 0.51 C ATOM 771 C THR A 50 -2.654 11.275 -2.993 1.00 0.40 C ATOM 772 O THR A 50 -3.115 12.312 -2.516 1.00 0.48 O ATOM 773 CB THR A 50 -2.169 10.295 -5.293 1.00 0.67 C ATOM 774 OG1 THR A 50 -1.972 8.958 -4.883 1.00 1.85 O ATOM 775 CG2 THR A 50 -1.376 10.500 -6.585 1.00 1.78 C ATOM 0 H THR A 50 -0.067 10.056 -3.903 1.00 0.41 H new ATOM 0 HA THR A 50 -1.788 12.295 -4.649 1.00 0.51 H new ATOM 0 HB THR A 50 -3.231 10.476 -5.459 1.00 0.67 H new ATOM 0 HG1 THR A 50 -2.839 8.506 -4.813 1.00 1.85 H new ATOM 0 HG21 THR A 50 -1.706 9.779 -7.333 1.00 1.78 H new ATOM 0 HG22 THR A 50 -1.542 11.511 -6.957 1.00 1.78 H new ATOM 0 HG23 THR A 50 -0.314 10.356 -6.387 1.00 1.78 H new ATOM 783 N ASN A 51 -2.958 10.083 -2.489 1.00 0.33 N ATOM 784 CA ASN A 51 -3.880 9.859 -1.401 1.00 0.33 C ATOM 785 C ASN A 51 -3.092 9.651 -0.114 1.00 0.48 C ATOM 786 O ASN A 51 -2.606 8.557 0.154 1.00 1.11 O ATOM 787 CB ASN A 51 -4.691 8.597 -1.698 1.00 0.71 C ATOM 788 CG ASN A 51 -5.804 8.831 -2.707 1.00 2.08 C ATOM 789 OD1 ASN A 51 -5.585 9.340 -3.798 1.00 3.41 O ATOM 790 ND2 ASN A 51 -7.032 8.463 -2.362 1.00 2.55 N ATOM 0 H ASN A 51 -2.549 9.220 -2.847 1.00 0.33 H new ATOM 0 HA ASN A 51 -4.545 10.716 -1.292 1.00 0.33 H new ATOM 0 HB2 ASN A 51 -4.023 7.823 -2.075 1.00 0.71 H new ATOM 0 HB3 ASN A 51 -5.122 8.222 -0.770 1.00 0.71 H new ATOM 0 HD21 ASN A 51 -7.807 8.603 -3.010 1.00 2.55 H new ATOM 0 HD22 ASN A 51 -7.200 8.040 -1.449 1.00 2.55 H new ATOM 797 N LYS A 52 -3.072 10.649 0.771 1.00 0.51 N ATOM 798 CA LYS A 52 -2.481 10.489 2.102 1.00 0.66 C ATOM 799 C LYS A 52 -3.409 9.746 3.069 1.00 0.52 C ATOM 800 O LYS A 52 -3.361 9.971 4.277 1.00 0.51 O ATOM 801 CB LYS A 52 -2.068 11.864 2.641 1.00 1.01 C ATOM 802 CG LYS A 52 -0.883 12.345 1.802 1.00 2.08 C ATOM 803 CD LYS A 52 -0.271 13.644 2.310 1.00 2.52 C ATOM 804 CE LYS A 52 -1.186 14.836 2.023 1.00 2.71 C ATOM 805 NZ LYS A 52 -0.456 16.118 2.135 1.00 3.81 N ATOM 0 H LYS A 52 -3.458 11.576 0.591 1.00 0.51 H new ATOM 0 HA LYS A 52 -1.593 9.863 2.013 1.00 0.66 H new ATOM 0 HB2 LYS A 52 -2.897 12.568 2.573 1.00 1.01 H new ATOM 0 HB3 LYS A 52 -1.792 11.797 3.693 1.00 1.01 H new ATOM 0 HG2 LYS A 52 -0.116 11.570 1.792 1.00 2.08 H new ATOM 0 HG3 LYS A 52 -1.210 12.484 0.771 1.00 2.08 H new ATOM 0 HD2 LYS A 52 -0.092 13.570 3.383 1.00 2.52 H new ATOM 0 HD3 LYS A 52 0.697 13.803 1.835 1.00 2.52 H new ATOM 0 HE2 LYS A 52 -1.606 14.741 1.022 1.00 2.71 H new ATOM 0 HE3 LYS A 52 -2.023 14.830 2.721 1.00 2.71 H new ATOM 0 HZ1 LYS A 52 -1.105 16.906 1.934 1.00 3.81 H new ATOM 0 HZ2 LYS A 52 -0.077 16.219 3.098 1.00 3.81 H new ATOM 0 HZ3 LYS A 52 0.327 16.132 1.451 1.00 3.81 H new ATOM 819 N LYS A 53 -4.238 8.833 2.562 1.00 0.48 N ATOM 820 CA LYS A 53 -5.142 8.012 3.344 1.00 0.45 C ATOM 821 C LYS A 53 -4.987 6.580 2.905 1.00 0.45 C ATOM 822 O LYS A 53 -4.494 6.284 1.813 1.00 0.54 O ATOM 823 CB LYS A 53 -6.600 8.460 3.195 1.00 0.48 C ATOM 824 CG LYS A 53 -6.800 9.867 3.775 1.00 0.53 C ATOM 825 CD LYS A 53 -7.540 10.846 2.863 1.00 1.24 C ATOM 826 CE LYS A 53 -8.928 11.107 3.452 1.00 1.48 C ATOM 827 NZ LYS A 53 -8.940 12.330 4.284 1.00 2.22 N ATOM 0 H LYS A 53 -4.295 8.644 1.561 1.00 0.48 H new ATOM 0 HA LYS A 53 -4.886 8.117 4.398 1.00 0.45 H new ATOM 0 HB2 LYS A 53 -6.882 8.452 2.142 1.00 0.48 H new ATOM 0 HB3 LYS A 53 -7.256 7.755 3.705 1.00 0.48 H new ATOM 0 HG2 LYS A 53 -7.350 9.782 4.712 1.00 0.53 H new ATOM 0 HG3 LYS A 53 -5.823 10.286 4.015 1.00 0.53 H new ATOM 0 HD2 LYS A 53 -6.983 11.779 2.779 1.00 1.24 H new ATOM 0 HD3 LYS A 53 -7.627 10.435 1.857 1.00 1.24 H new ATOM 0 HE2 LYS A 53 -9.654 11.207 2.645 1.00 1.48 H new ATOM 0 HE3 LYS A 53 -9.236 10.252 4.054 1.00 1.48 H new ATOM 0 HZ1 LYS A 53 -9.844 12.828 4.156 1.00 2.22 H new ATOM 0 HZ2 LYS A 53 -8.826 12.070 5.285 1.00 2.22 H new ATOM 0 HZ3 LYS A 53 -8.158 12.953 3.997 1.00 2.22 H new ATOM 841 N CYS A 54 -5.429 5.689 3.779 1.00 0.38 N ATOM 842 CA CYS A 54 -5.307 4.278 3.497 1.00 0.33 C ATOM 843 C CYS A 54 -6.273 3.981 2.346 1.00 0.33 C ATOM 844 O CYS A 54 -7.414 4.436 2.392 1.00 0.38 O ATOM 845 CB CYS A 54 -5.699 3.532 4.766 1.00 0.39 C ATOM 846 SG CYS A 54 -5.470 1.746 4.549 1.00 0.64 S ATOM 0 H CYS A 54 -5.867 5.917 4.672 1.00 0.38 H new ATOM 0 HA CYS A 54 -4.300 3.974 3.210 1.00 0.33 H new ATOM 0 HB2 CYS A 54 -5.095 3.883 5.603 1.00 0.39 H new ATOM 0 HB3 CYS A 54 -6.739 3.744 5.013 1.00 0.39 H new ATOM 0 HG CYS A 54 -5.782 1.131 5.651 1.00 0.64 H new ATOM 851 N PRO A 55 -5.872 3.221 1.321 1.00 0.33 N ATOM 852 CA PRO A 55 -6.753 2.889 0.219 1.00 0.38 C ATOM 853 C PRO A 55 -7.829 1.893 0.664 1.00 0.45 C ATOM 854 O PRO A 55 -8.865 1.791 0.018 1.00 0.60 O ATOM 855 CB PRO A 55 -5.825 2.276 -0.828 1.00 0.37 C ATOM 856 CG PRO A 55 -4.786 1.568 0.014 1.00 0.51 C ATOM 857 CD PRO A 55 -4.603 2.531 1.181 1.00 0.33 C ATOM 0 HA PRO A 55 -7.293 3.754 -0.165 1.00 0.38 H new ATOM 0 HB2 PRO A 55 -6.355 1.584 -1.482 1.00 0.37 H new ATOM 0 HB3 PRO A 55 -5.377 3.038 -1.466 1.00 0.37 H new ATOM 0 HG2 PRO A 55 -5.130 0.588 0.345 1.00 0.51 H new ATOM 0 HG3 PRO A 55 -3.857 1.411 -0.534 1.00 0.51 H new ATOM 0 HD2 PRO A 55 -4.345 1.995 2.095 1.00 0.33 H new ATOM 0 HD3 PRO A 55 -3.794 3.235 0.985 1.00 0.33 H new ATOM 865 N ILE A 56 -7.573 1.137 1.738 1.00 0.41 N ATOM 866 CA ILE A 56 -8.489 0.126 2.242 1.00 0.47 C ATOM 867 C ILE A 56 -9.352 0.763 3.324 1.00 0.52 C ATOM 868 O ILE A 56 -10.547 0.960 3.137 1.00 0.61 O ATOM 869 CB ILE A 56 -7.709 -1.105 2.724 1.00 0.47 C ATOM 870 CG1 ILE A 56 -7.147 -1.805 1.476 1.00 0.58 C ATOM 871 CG2 ILE A 56 -8.619 -2.082 3.485 1.00 0.48 C ATOM 872 CD1 ILE A 56 -5.930 -2.647 1.827 1.00 0.92 C ATOM 0 H ILE A 56 -6.714 1.216 2.282 1.00 0.41 H new ATOM 0 HA ILE A 56 -9.152 -0.235 1.456 1.00 0.47 H new ATOM 0 HB ILE A 56 -6.916 -0.793 3.404 1.00 0.47 H new ATOM 0 HG12 ILE A 56 -7.916 -2.437 1.032 1.00 0.58 H new ATOM 0 HG13 ILE A 56 -6.875 -1.060 0.728 1.00 0.58 H new ATOM 0 HG21 ILE A 56 -8.036 -2.943 3.813 1.00 0.48 H new ATOM 0 HG22 ILE A 56 -9.045 -1.581 4.354 1.00 0.48 H new ATOM 0 HG23 ILE A 56 -9.423 -2.417 2.829 1.00 0.48 H new ATOM 0 HD11 ILE A 56 -5.551 -3.132 0.927 1.00 0.92 H new ATOM 0 HD12 ILE A 56 -5.154 -2.008 2.249 1.00 0.92 H new ATOM 0 HD13 ILE A 56 -6.211 -3.406 2.557 1.00 0.92 H new ATOM 884 N CYS A 57 -8.744 1.087 4.468 1.00 0.50 N ATOM 885 CA CYS A 57 -9.479 1.569 5.623 1.00 0.55 C ATOM 886 C CYS A 57 -9.911 3.037 5.448 1.00 0.44 C ATOM 887 O CYS A 57 -10.756 3.507 6.203 1.00 0.45 O ATOM 888 CB CYS A 57 -8.658 1.292 6.899 1.00 0.65 C ATOM 889 SG CYS A 57 -6.936 1.885 6.857 1.00 0.62 S ATOM 0 H CYS A 57 -7.736 1.021 4.612 1.00 0.50 H new ATOM 0 HA CYS A 57 -10.417 1.023 5.725 1.00 0.55 H new ATOM 0 HB2 CYS A 57 -9.165 1.756 7.746 1.00 0.65 H new ATOM 0 HB3 CYS A 57 -8.651 0.217 7.081 1.00 0.65 H new ATOM 0 HG CYS A 57 -6.546 1.997 5.622 1.00 0.62 H new ATOM 894 N ARG A 58 -9.409 3.753 4.429 1.00 0.41 N ATOM 895 CA ARG A 58 -9.951 5.040 3.981 1.00 0.42 C ATOM 896 C ARG A 58 -9.783 6.138 5.030 1.00 0.44 C ATOM 897 O ARG A 58 -10.557 7.090 5.045 1.00 0.55 O ATOM 898 CB ARG A 58 -11.421 4.832 3.549 1.00 0.47 C ATOM 899 CG ARG A 58 -11.850 5.627 2.310 1.00 0.62 C ATOM 900 CD ARG A 58 -11.768 7.145 2.504 1.00 1.59 C ATOM 901 NE ARG A 58 -12.436 7.883 1.419 1.00 2.11 N ATOM 902 CZ ARG A 58 -11.997 8.021 0.162 1.00 2.39 C ATOM 903 NH1 ARG A 58 -10.849 7.459 -0.215 1.00 3.21 N ATOM 904 NH2 ARG A 58 -12.712 8.724 -0.718 1.00 2.80 N ATOM 0 H ARG A 58 -8.602 3.446 3.886 1.00 0.41 H new ATOM 0 HA ARG A 58 -9.382 5.394 3.121 1.00 0.42 H new ATOM 0 HB2 ARG A 58 -11.580 3.771 3.355 1.00 0.47 H new ATOM 0 HB3 ARG A 58 -12.071 5.105 4.381 1.00 0.47 H new ATOM 0 HG2 ARG A 58 -11.220 5.341 1.468 1.00 0.62 H new ATOM 0 HG3 ARG A 58 -12.873 5.356 2.049 1.00 0.62 H new ATOM 0 HD2 ARG A 58 -12.224 7.413 3.457 1.00 1.59 H new ATOM 0 HD3 ARG A 58 -10.722 7.447 2.555 1.00 1.59 H new ATOM 0 HE ARG A 58 -13.322 8.334 1.648 1.00 2.11 H new ATOM 0 HH11 ARG A 58 -10.300 6.921 0.455 1.00 3.21 H new ATOM 0 HH12 ARG A 58 -10.519 7.567 -1.174 1.00 3.21 H new ATOM 0 HH21 ARG A 58 -13.591 9.155 -0.432 1.00 2.80 H new ATOM 0 HH22 ARG A 58 -12.379 8.830 -1.676 1.00 2.80 H new ATOM 918 N VAL A 59 -8.725 6.084 5.839 1.00 0.41 N ATOM 919 CA VAL A 59 -8.448 7.136 6.806 1.00 0.44 C ATOM 920 C VAL A 59 -7.034 7.629 6.648 1.00 0.43 C ATOM 921 O VAL A 59 -6.151 6.887 6.232 1.00 0.40 O ATOM 922 CB VAL A 59 -8.658 6.666 8.243 1.00 0.48 C ATOM 923 CG1 VAL A 59 -9.914 5.818 8.337 1.00 0.50 C ATOM 924 CG2 VAL A 59 -7.476 5.891 8.825 1.00 0.48 C ATOM 0 H VAL A 59 -8.048 5.321 5.841 1.00 0.41 H new ATOM 0 HA VAL A 59 -9.151 7.945 6.608 1.00 0.44 H new ATOM 0 HB VAL A 59 -8.758 7.573 8.840 1.00 0.48 H new ATOM 0 HG11 VAL A 59 -10.054 5.488 9.366 1.00 0.50 H new ATOM 0 HG12 VAL A 59 -10.776 6.408 8.025 1.00 0.50 H new ATOM 0 HG13 VAL A 59 -9.815 4.948 7.688 1.00 0.50 H new ATOM 0 HG21 VAL A 59 -7.705 5.593 9.848 1.00 0.48 H new ATOM 0 HG22 VAL A 59 -7.291 5.003 8.221 1.00 0.48 H new ATOM 0 HG23 VAL A 59 -6.589 6.524 8.821 1.00 0.48 H new ATOM 934 N ASP A 60 -6.796 8.874 7.013 1.00 0.48 N ATOM 935 CA ASP A 60 -5.477 9.426 6.962 1.00 0.47 C ATOM 936 C ASP A 60 -4.710 8.718 8.056 1.00 0.43 C ATOM 937 O ASP A 60 -5.132 8.726 9.208 1.00 0.53 O ATOM 938 CB ASP A 60 -5.479 10.945 7.178 1.00 0.61 C ATOM 939 CG ASP A 60 -6.614 11.681 6.449 1.00 0.66 C ATOM 940 OD1 ASP A 60 -7.804 11.422 6.747 1.00 1.58 O ATOM 941 OD2 ASP A 60 -6.345 12.449 5.498 1.00 1.99 O ATOM 0 H ASP A 60 -7.512 9.518 7.349 1.00 0.48 H new ATOM 0 HA ASP A 60 -5.024 9.278 5.982 1.00 0.47 H new ATOM 0 HB2 ASP A 60 -5.555 11.149 8.246 1.00 0.61 H new ATOM 0 HB3 ASP A 60 -4.524 11.350 6.843 1.00 0.61 H new ATOM 946 N ILE A 61 -3.615 8.063 7.687 1.00 0.36 N ATOM 947 CA ILE A 61 -2.838 7.250 8.592 1.00 0.41 C ATOM 948 C ILE A 61 -2.415 8.043 9.835 1.00 0.51 C ATOM 949 O ILE A 61 -2.240 7.457 10.897 1.00 0.62 O ATOM 950 CB ILE A 61 -1.663 6.639 7.830 1.00 0.48 C ATOM 951 CG1 ILE A 61 -2.173 5.912 6.571 1.00 0.57 C ATOM 952 CG2 ILE A 61 -0.955 5.644 8.736 1.00 0.62 C ATOM 953 CD1 ILE A 61 -1.845 6.707 5.310 1.00 0.63 C ATOM 0 H ILE A 61 -3.244 8.087 6.737 1.00 0.36 H new ATOM 0 HA ILE A 61 -3.448 6.431 8.972 1.00 0.41 H new ATOM 0 HB ILE A 61 -0.974 7.428 7.529 1.00 0.48 H new ATOM 0 HG12 ILE A 61 -1.720 4.922 6.509 1.00 0.57 H new ATOM 0 HG13 ILE A 61 -3.251 5.765 6.643 1.00 0.57 H new ATOM 0 HG21 ILE A 61 -0.114 5.201 8.203 1.00 0.62 H new ATOM 0 HG22 ILE A 61 -0.591 6.157 9.626 1.00 0.62 H new ATOM 0 HG23 ILE A 61 -1.652 4.859 9.030 1.00 0.62 H new ATOM 0 HD11 ILE A 61 -2.216 6.172 4.436 1.00 0.63 H new ATOM 0 HD12 ILE A 61 -2.319 7.687 5.364 1.00 0.63 H new ATOM 0 HD13 ILE A 61 -0.765 6.831 5.229 1.00 0.63 H new