USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 -134:sc= 0.953 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0519 K(o=-2.9,f=-5.8) USER MOD Set 1.3: A 54 CYS SG : rot 160:sc= 0.478! USER MOD Set 1.4: A 57 CYS SG : rot -56:sc= -4.25! USER MOD Set 2.1: A 17 CYS SG : rot -155:sc= -2.97! USER MOD Set 2.2: A 20 CYS SG : rot -38:sc= -4.63! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.468 K(o=-8.5,f=-14) USER MOD Set 2.4: A 43 CYS SG : rot 129:sc= -0.443 USER MOD Set 3.1: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.696 K(o=-0.7,f=-3.6!) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 50 THR OG1 : rot -80:sc= 0.584 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.995 -7.817 3.757 1.00 0.71 N ATOM 186 CA GLU A 14 -0.790 -7.915 2.957 1.00 0.63 C ATOM 187 C GLU A 14 -1.007 -8.845 1.753 1.00 1.10 C ATOM 188 O GLU A 14 -0.760 -10.045 1.822 1.00 1.60 O ATOM 189 CB GLU A 14 0.405 -8.362 3.814 1.00 1.46 C ATOM 190 CG GLU A 14 0.156 -9.576 4.723 1.00 2.77 C ATOM 191 CD GLU A 14 1.481 -10.249 5.094 1.00 3.66 C ATOM 192 OE1 GLU A 14 2.445 -9.497 5.371 1.00 4.39 O ATOM 193 OE2 GLU A 14 1.526 -11.499 5.077 1.00 4.29 O ATOM 0 HA GLU A 14 -0.557 -6.924 2.567 1.00 0.63 H new ATOM 0 HB2 GLU A 14 1.238 -8.593 3.150 1.00 1.46 H new ATOM 0 HB3 GLU A 14 0.716 -7.523 4.436 1.00 1.46 H new ATOM 0 HG2 GLU A 14 -0.364 -9.260 5.627 1.00 2.77 H new ATOM 0 HG3 GLU A 14 -0.492 -10.291 4.216 1.00 2.77 H new ATOM 200 N GLU A 15 -1.469 -8.309 0.625 1.00 1.35 N ATOM 201 CA GLU A 15 -1.808 -9.106 -0.532 1.00 1.87 C ATOM 202 C GLU A 15 -1.542 -8.335 -1.826 1.00 2.00 C ATOM 203 O GLU A 15 -0.774 -7.373 -1.854 1.00 3.04 O ATOM 204 CB GLU A 15 -3.255 -9.622 -0.402 1.00 2.19 C ATOM 205 CG GLU A 15 -4.325 -8.519 -0.473 1.00 2.53 C ATOM 206 CD GLU A 15 -5.616 -9.055 -1.093 1.00 2.94 C ATOM 207 OE1 GLU A 15 -6.437 -9.611 -0.333 1.00 2.74 O ATOM 208 OE2 GLU A 15 -5.751 -8.928 -2.332 1.00 4.26 O ATOM 0 H GLU A 15 -1.616 -7.308 0.496 1.00 1.35 H new ATOM 0 HA GLU A 15 -1.163 -9.983 -0.579 1.00 1.87 H new ATOM 0 HB2 GLU A 15 -3.443 -10.347 -1.194 1.00 2.19 H new ATOM 0 HB3 GLU A 15 -3.357 -10.151 0.545 1.00 2.19 H new ATOM 0 HG2 GLU A 15 -4.528 -8.138 0.528 1.00 2.53 H new ATOM 0 HG3 GLU A 15 -3.953 -7.682 -1.064 1.00 2.53 H new ATOM 215 N LYS A 16 -2.171 -8.797 -2.906 1.00 1.39 N ATOM 216 CA LYS A 16 -2.248 -8.159 -4.207 1.00 1.20 C ATOM 217 C LYS A 16 -2.437 -6.646 -4.036 1.00 0.88 C ATOM 218 O LYS A 16 -3.309 -6.192 -3.299 1.00 1.00 O ATOM 219 CB LYS A 16 -3.397 -8.860 -4.961 1.00 1.36 C ATOM 220 CG LYS A 16 -3.913 -8.137 -6.207 1.00 2.36 C ATOM 221 CD LYS A 16 -5.167 -7.317 -5.897 1.00 3.10 C ATOM 222 CE LYS A 16 -5.524 -6.457 -7.109 1.00 4.88 C ATOM 223 NZ LYS A 16 -6.574 -5.475 -6.774 1.00 5.79 N ATOM 0 H LYS A 16 -2.671 -9.686 -2.887 1.00 1.39 H new ATOM 0 HA LYS A 16 -1.333 -8.262 -4.790 1.00 1.20 H new ATOM 0 HB2 LYS A 16 -3.061 -9.855 -5.254 1.00 1.36 H new ATOM 0 HB3 LYS A 16 -4.230 -8.995 -4.271 1.00 1.36 H new ATOM 0 HG2 LYS A 16 -3.135 -7.481 -6.597 1.00 2.36 H new ATOM 0 HG3 LYS A 16 -4.136 -8.866 -6.986 1.00 2.36 H new ATOM 0 HD2 LYS A 16 -5.997 -7.980 -5.651 1.00 3.10 H new ATOM 0 HD3 LYS A 16 -4.995 -6.684 -5.026 1.00 3.10 H new ATOM 0 HE2 LYS A 16 -4.635 -5.936 -7.464 1.00 4.88 H new ATOM 0 HE3 LYS A 16 -5.866 -7.095 -7.924 1.00 4.88 H new ATOM 0 HZ1 LYS A 16 -6.797 -4.905 -7.615 1.00 5.79 H new ATOM 0 HZ2 LYS A 16 -7.429 -5.975 -6.458 1.00 5.79 H new ATOM 0 HZ3 LYS A 16 -6.237 -4.852 -6.013 1.00 5.79 H new ATOM 237 N CYS A 17 -1.599 -5.857 -4.712 1.00 0.67 N ATOM 238 CA CYS A 17 -1.633 -4.419 -4.636 1.00 0.44 C ATOM 239 C CYS A 17 -2.964 -3.931 -5.212 1.00 0.46 C ATOM 240 O CYS A 17 -3.622 -4.575 -6.029 1.00 0.60 O ATOM 241 CB CYS A 17 -0.416 -3.859 -5.388 1.00 0.40 C ATOM 242 SG CYS A 17 -0.210 -2.052 -5.341 1.00 0.48 S ATOM 0 H CYS A 17 -0.873 -6.217 -5.332 1.00 0.67 H new ATOM 0 HA CYS A 17 -1.572 -4.066 -3.606 1.00 0.44 H new ATOM 0 HB2 CYS A 17 0.483 -4.318 -4.976 1.00 0.40 H new ATOM 0 HB3 CYS A 17 -0.484 -4.170 -6.431 1.00 0.40 H new ATOM 0 HG CYS A 17 0.473 -1.666 -6.378 1.00 0.48 H new ATOM 247 N THR A 18 -3.381 -2.758 -4.764 1.00 0.45 N ATOM 248 CA THR A 18 -4.691 -2.237 -5.091 1.00 0.51 C ATOM 249 C THR A 18 -4.575 -0.826 -5.644 1.00 0.42 C ATOM 250 O THR A 18 -5.394 -0.427 -6.463 1.00 0.54 O ATOM 251 CB THR A 18 -5.626 -2.447 -3.897 1.00 0.84 C ATOM 252 OG1 THR A 18 -6.805 -3.094 -4.335 1.00 1.91 O ATOM 253 CG2 THR A 18 -5.947 -1.149 -3.168 1.00 1.04 C ATOM 0 H THR A 18 -2.823 -2.147 -4.168 1.00 0.45 H new ATOM 0 HA THR A 18 -5.162 -2.785 -5.907 1.00 0.51 H new ATOM 0 HB THR A 18 -5.112 -3.078 -3.172 1.00 0.84 H new ATOM 0 HG1 THR A 18 -7.405 -3.232 -3.573 1.00 1.91 H new ATOM 0 HG21 THR A 18 -6.613 -1.357 -2.331 1.00 1.04 H new ATOM 0 HG22 THR A 18 -5.025 -0.703 -2.796 1.00 1.04 H new ATOM 0 HG23 THR A 18 -6.433 -0.456 -3.855 1.00 1.04 H new ATOM 261 N ILE A 19 -3.512 -0.095 -5.301 1.00 0.36 N ATOM 262 CA ILE A 19 -3.236 1.184 -5.910 1.00 0.55 C ATOM 263 C ILE A 19 -2.896 0.977 -7.379 1.00 0.62 C ATOM 264 O ILE A 19 -3.365 1.730 -8.226 1.00 0.83 O ATOM 265 CB ILE A 19 -2.104 1.863 -5.127 1.00 0.57 C ATOM 266 CG1 ILE A 19 -2.595 2.329 -3.745 1.00 0.53 C ATOM 267 CG2 ILE A 19 -1.539 3.072 -5.866 1.00 0.77 C ATOM 268 CD1 ILE A 19 -2.353 1.306 -2.642 1.00 0.45 C ATOM 0 H ILE A 19 -2.830 -0.380 -4.598 1.00 0.36 H new ATOM 0 HA ILE A 19 -4.106 1.839 -5.873 1.00 0.55 H new ATOM 0 HB ILE A 19 -1.318 1.116 -5.016 1.00 0.57 H new ATOM 0 HG12 ILE A 19 -2.092 3.260 -3.484 1.00 0.53 H new ATOM 0 HG13 ILE A 19 -3.661 2.547 -3.801 1.00 0.53 H new ATOM 0 HG21 ILE A 19 -0.741 3.520 -5.274 1.00 0.77 H new ATOM 0 HG22 ILE A 19 -1.142 2.756 -6.831 1.00 0.77 H new ATOM 0 HG23 ILE A 19 -2.330 3.805 -6.022 1.00 0.77 H new ATOM 0 HD11 ILE A 19 -2.723 1.698 -1.695 1.00 0.45 H new ATOM 0 HD12 ILE A 19 -2.878 0.381 -2.882 1.00 0.45 H new ATOM 0 HD13 ILE A 19 -1.285 1.106 -2.560 1.00 0.45 H new ATOM 280 N CYS A 20 -2.116 -0.063 -7.691 1.00 0.54 N ATOM 281 CA CYS A 20 -1.844 -0.401 -9.082 1.00 0.70 C ATOM 282 C CYS A 20 -2.792 -1.502 -9.567 1.00 0.36 C ATOM 283 O CYS A 20 -2.527 -2.164 -10.568 1.00 0.37 O ATOM 284 CB CYS A 20 -0.383 -0.828 -9.222 1.00 1.07 C ATOM 285 SG CYS A 20 0.024 -2.157 -8.063 1.00 1.40 S ATOM 0 H CYS A 20 -1.670 -0.674 -7.007 1.00 0.54 H new ATOM 0 HA CYS A 20 -2.016 0.475 -9.707 1.00 0.70 H new ATOM 0 HB2 CYS A 20 -0.195 -1.162 -10.243 1.00 1.07 H new ATOM 0 HB3 CYS A 20 0.268 0.028 -9.041 1.00 1.07 H new ATOM 0 HG CYS A 20 -0.582 -1.947 -6.932 1.00 1.40 H new ATOM 290 N LEU A 21 -3.902 -1.687 -8.851 1.00 0.33 N ATOM 291 CA LEU A 21 -4.970 -2.638 -9.126 1.00 0.47 C ATOM 292 C LEU A 21 -4.538 -4.048 -9.554 1.00 0.53 C ATOM 293 O LEU A 21 -5.307 -4.768 -10.187 1.00 0.96 O ATOM 294 CB LEU A 21 -5.983 -2.004 -10.079 1.00 0.64 C ATOM 295 CG LEU A 21 -7.309 -1.695 -9.368 1.00 1.25 C ATOM 296 CD1 LEU A 21 -7.435 -0.193 -9.137 1.00 1.63 C ATOM 297 CD2 LEU A 21 -8.479 -2.207 -10.199 1.00 1.70 C ATOM 0 H LEU A 21 -4.087 -1.139 -8.011 1.00 0.33 H new ATOM 0 HA LEU A 21 -5.444 -2.839 -8.165 1.00 0.47 H new ATOM 0 HB2 LEU A 21 -5.568 -1.085 -10.493 1.00 0.64 H new ATOM 0 HB3 LEU A 21 -6.166 -2.677 -10.917 1.00 0.64 H new ATOM 0 HG LEU A 21 -7.323 -2.200 -8.402 1.00 1.25 H new ATOM 0 HD11 LEU A 21 -8.377 0.020 -8.632 1.00 1.63 H new ATOM 0 HD12 LEU A 21 -6.606 0.151 -8.518 1.00 1.63 H new ATOM 0 HD13 LEU A 21 -7.411 0.326 -10.095 1.00 1.63 H new ATOM 0 HD21 LEU A 21 -9.415 -1.983 -9.687 1.00 1.70 H new ATOM 0 HD22 LEU A 21 -8.474 -1.720 -11.174 1.00 1.70 H new ATOM 0 HD23 LEU A 21 -8.387 -3.285 -10.332 1.00 1.70 H new ATOM 309 N SER A 22 -3.354 -4.497 -9.152 1.00 0.51 N ATOM 310 CA SER A 22 -2.757 -5.713 -9.690 1.00 0.69 C ATOM 311 C SER A 22 -1.868 -6.387 -8.652 1.00 0.83 C ATOM 312 O SER A 22 -1.632 -5.842 -7.580 1.00 0.62 O ATOM 313 CB SER A 22 -1.952 -5.378 -10.947 1.00 0.74 C ATOM 314 OG SER A 22 -1.769 -6.556 -11.707 1.00 1.50 O ATOM 0 H SER A 22 -2.783 -4.030 -8.447 1.00 0.51 H new ATOM 0 HA SER A 22 -3.554 -6.409 -9.950 1.00 0.69 H new ATOM 0 HB2 SER A 22 -2.474 -4.626 -11.539 1.00 0.74 H new ATOM 0 HB3 SER A 22 -0.986 -4.954 -10.673 1.00 0.74 H new ATOM 0 HG SER A 22 -1.255 -6.347 -12.515 1.00 1.50 H new ATOM 320 N ILE A 23 -1.393 -7.599 -8.935 1.00 1.20 N ATOM 321 CA ILE A 23 -0.561 -8.340 -8.010 1.00 1.30 C ATOM 322 C ILE A 23 0.752 -7.601 -7.774 1.00 1.23 C ATOM 323 O ILE A 23 1.215 -6.827 -8.611 1.00 1.22 O ATOM 324 CB ILE A 23 -0.348 -9.765 -8.526 1.00 1.62 C ATOM 325 CG1 ILE A 23 -0.086 -9.786 -10.038 1.00 1.70 C ATOM 326 CG2 ILE A 23 -1.518 -10.647 -8.067 1.00 1.76 C ATOM 327 CD1 ILE A 23 -1.288 -10.224 -10.868 1.00 2.07 C ATOM 0 H ILE A 23 -1.578 -8.087 -9.811 1.00 1.20 H new ATOM 0 HA ILE A 23 -1.061 -8.417 -7.045 1.00 1.30 H new ATOM 0 HB ILE A 23 0.558 -10.190 -8.093 1.00 1.62 H new ATOM 0 HG12 ILE A 23 0.220 -8.790 -10.358 1.00 1.70 H new ATOM 0 HG13 ILE A 23 0.748 -10.457 -10.243 1.00 1.70 H new ATOM 0 HG21 ILE A 23 -1.372 -11.664 -8.432 1.00 1.76 H new ATOM 0 HG22 ILE A 23 -1.562 -10.655 -6.978 1.00 1.76 H new ATOM 0 HG23 ILE A 23 -2.451 -10.249 -8.465 1.00 1.76 H new ATOM 0 HD11 ILE A 23 -1.024 -10.213 -11.925 1.00 2.07 H new ATOM 0 HD12 ILE A 23 -1.582 -11.233 -10.578 1.00 2.07 H new ATOM 0 HD13 ILE A 23 -2.119 -9.540 -10.695 1.00 2.07 H new ATOM 339 N LEU A 24 1.341 -7.828 -6.601 1.00 1.24 N ATOM 340 CA LEU A 24 2.647 -7.305 -6.288 1.00 1.26 C ATOM 341 C LEU A 24 3.713 -7.939 -7.169 1.00 1.67 C ATOM 342 O LEU A 24 3.519 -9.011 -7.739 1.00 1.89 O ATOM 343 CB LEU A 24 2.949 -7.577 -4.810 1.00 1.20 C ATOM 344 CG LEU A 24 2.297 -6.544 -3.895 1.00 0.77 C ATOM 345 CD1 LEU A 24 2.472 -6.915 -2.423 1.00 0.69 C ATOM 346 CD2 LEU A 24 2.877 -5.148 -4.096 1.00 0.81 C ATOM 0 H LEU A 24 0.920 -8.378 -5.852 1.00 1.24 H new ATOM 0 HA LEU A 24 2.656 -6.231 -6.476 1.00 1.26 H new ATOM 0 HB2 LEU A 24 2.594 -8.573 -4.544 1.00 1.20 H new ATOM 0 HB3 LEU A 24 4.028 -7.571 -4.653 1.00 1.20 H new ATOM 0 HG LEU A 24 1.240 -6.539 -4.161 1.00 0.77 H new ATOM 0 HD11 LEU A 24 1.996 -6.159 -1.798 1.00 0.69 H new ATOM 0 HD12 LEU A 24 2.010 -7.884 -2.235 1.00 0.69 H new ATOM 0 HD13 LEU A 24 3.534 -6.967 -2.185 1.00 0.69 H new ATOM 0 HD21 LEU A 24 2.382 -4.448 -3.423 1.00 0.81 H new ATOM 0 HD22 LEU A 24 3.945 -5.164 -3.881 1.00 0.81 H new ATOM 0 HD23 LEU A 24 2.719 -4.833 -5.128 1.00 0.81 H new ATOM 410 N ASP A 29 11.287 -5.374 -3.008 1.00 0.72 N ATOM 411 CA ASP A 29 11.462 -4.531 -1.830 1.00 0.47 C ATOM 412 C ASP A 29 10.177 -3.727 -1.625 1.00 0.60 C ATOM 413 O ASP A 29 10.151 -2.505 -1.734 1.00 1.24 O ATOM 414 CB ASP A 29 12.693 -3.612 -1.986 1.00 1.20 C ATOM 415 CG ASP A 29 14.002 -4.247 -1.508 1.00 2.37 C ATOM 416 OD1 ASP A 29 13.979 -5.437 -1.122 1.00 2.90 O ATOM 417 OD2 ASP A 29 15.010 -3.506 -1.479 1.00 3.66 O ATOM 0 HA ASP A 29 11.647 -5.148 -0.951 1.00 0.47 H new ATOM 0 HB2 ASP A 29 12.797 -3.334 -3.035 1.00 1.20 H new ATOM 0 HB3 ASP A 29 12.521 -2.692 -1.428 1.00 1.20 H new ATOM 422 N VAL A 30 9.083 -4.427 -1.340 1.00 0.76 N ATOM 423 CA VAL A 30 7.783 -3.855 -1.013 1.00 0.71 C ATOM 424 C VAL A 30 7.765 -3.331 0.415 1.00 0.61 C ATOM 425 O VAL A 30 8.705 -3.535 1.182 1.00 0.72 O ATOM 426 CB VAL A 30 6.695 -4.913 -1.201 1.00 0.92 C ATOM 427 CG1 VAL A 30 6.612 -5.223 -2.679 1.00 1.11 C ATOM 428 CG2 VAL A 30 6.897 -6.171 -0.363 1.00 1.04 C ATOM 0 H VAL A 30 9.079 -5.447 -1.330 1.00 0.76 H new ATOM 0 HA VAL A 30 7.592 -3.017 -1.683 1.00 0.71 H new ATOM 0 HB VAL A 30 5.751 -4.509 -0.836 1.00 0.92 H new ATOM 0 HG11 VAL A 30 5.843 -5.977 -2.850 1.00 1.11 H new ATOM 0 HG12 VAL A 30 6.359 -4.316 -3.227 1.00 1.11 H new ATOM 0 HG13 VAL A 30 7.574 -5.601 -3.026 1.00 1.11 H new ATOM 0 HG21 VAL A 30 6.083 -6.870 -0.554 1.00 1.04 H new ATOM 0 HG22 VAL A 30 7.846 -6.637 -0.629 1.00 1.04 H new ATOM 0 HG23 VAL A 30 6.907 -5.906 0.694 1.00 1.04 H new ATOM 438 N ARG A 31 6.689 -2.633 0.792 1.00 0.54 N ATOM 439 CA ARG A 31 6.700 -1.936 2.066 1.00 0.57 C ATOM 440 C ARG A 31 5.288 -1.684 2.573 1.00 0.51 C ATOM 441 O ARG A 31 4.367 -1.438 1.802 1.00 0.48 O ATOM 442 CB ARG A 31 7.546 -0.670 1.915 1.00 0.68 C ATOM 443 CG ARG A 31 7.559 0.263 3.129 1.00 0.71 C ATOM 444 CD ARG A 31 6.418 1.269 2.996 1.00 3.44 C ATOM 445 NE ARG A 31 6.434 2.261 4.078 1.00 4.55 N ATOM 446 CZ ARG A 31 7.005 3.471 4.061 1.00 5.85 C ATOM 447 NH1 ARG A 31 7.681 3.887 2.989 1.00 6.61 N ATOM 448 NH2 ARG A 31 6.899 4.266 5.126 1.00 6.79 N ATOM 0 H ARG A 31 5.830 -2.541 0.249 1.00 0.54 H new ATOM 0 HA ARG A 31 7.160 -2.553 2.838 1.00 0.57 H new ATOM 0 HB2 ARG A 31 8.572 -0.964 1.694 1.00 0.68 H new ATOM 0 HB3 ARG A 31 7.182 -0.111 1.053 1.00 0.68 H new ATOM 0 HG2 ARG A 31 7.448 -0.313 4.048 1.00 0.71 H new ATOM 0 HG3 ARG A 31 8.514 0.784 3.193 1.00 0.71 H new ATOM 0 HD2 ARG A 31 6.493 1.778 2.035 1.00 3.44 H new ATOM 0 HD3 ARG A 31 5.465 0.740 3.002 1.00 3.44 H new ATOM 0 HE ARG A 31 5.956 1.998 4.940 1.00 4.55 H new ATOM 0 HH11 ARG A 31 7.766 3.281 2.173 1.00 6.61 H new ATOM 0 HH12 ARG A 31 8.113 4.811 2.985 1.00 6.61 H new ATOM 0 HH21 ARG A 31 6.385 3.951 5.948 1.00 6.79 H new ATOM 0 HH22 ARG A 31 7.332 5.189 5.118 1.00 6.79 H new ATOM 462 N ARG A 32 5.115 -1.705 3.895 1.00 0.56 N ATOM 463 CA ARG A 32 3.824 -1.515 4.527 1.00 0.56 C ATOM 464 C ARG A 32 3.692 -0.097 5.048 1.00 0.56 C ATOM 465 O ARG A 32 4.689 0.502 5.456 1.00 0.64 O ATOM 466 CB ARG A 32 3.593 -2.567 5.627 1.00 0.71 C ATOM 467 CG ARG A 32 4.795 -2.800 6.554 1.00 1.27 C ATOM 468 CD ARG A 32 5.703 -3.926 6.026 1.00 2.25 C ATOM 469 NE ARG A 32 7.039 -3.888 6.641 1.00 3.10 N ATOM 470 CZ ARG A 32 8.099 -4.597 6.224 1.00 4.36 C ATOM 471 NH1 ARG A 32 7.982 -5.445 5.200 1.00 5.22 N ATOM 472 NH2 ARG A 32 9.278 -4.452 6.829 1.00 5.13 N ATOM 0 H ARG A 32 5.877 -1.856 4.556 1.00 0.56 H new ATOM 0 HA ARG A 32 3.042 -1.660 3.782 1.00 0.56 H new ATOM 0 HB2 ARG A 32 2.740 -2.260 6.231 1.00 0.71 H new ATOM 0 HB3 ARG A 32 3.326 -3.513 5.156 1.00 0.71 H new ATOM 0 HG2 ARG A 32 5.371 -1.879 6.644 1.00 1.27 H new ATOM 0 HG3 ARG A 32 4.442 -3.054 7.553 1.00 1.27 H new ATOM 0 HD2 ARG A 32 5.238 -4.891 6.227 1.00 2.25 H new ATOM 0 HD3 ARG A 32 5.799 -3.838 4.944 1.00 2.25 H new ATOM 0 HE ARG A 32 7.169 -3.276 7.446 1.00 3.10 H new ATOM 0 HH11 ARG A 32 7.083 -5.557 4.730 1.00 5.22 H new ATOM 0 HH12 ARG A 32 8.791 -5.981 4.887 1.00 5.22 H new ATOM 0 HH21 ARG A 32 9.374 -3.802 7.609 1.00 5.13 H new ATOM 0 HH22 ARG A 32 10.084 -4.991 6.512 1.00 5.13 H new ATOM 486 N LEU A 33 2.480 0.464 5.002 1.00 0.54 N ATOM 487 CA LEU A 33 2.284 1.798 5.559 1.00 0.62 C ATOM 488 C LEU A 33 2.429 1.674 7.077 1.00 0.75 C ATOM 489 O LEU A 33 2.137 0.609 7.618 1.00 0.86 O ATOM 490 CB LEU A 33 0.919 2.419 5.208 1.00 0.65 C ATOM 491 CG LEU A 33 0.417 2.196 3.785 1.00 0.61 C ATOM 492 CD1 LEU A 33 -0.505 0.980 3.695 1.00 0.93 C ATOM 493 CD2 LEU A 33 -0.330 3.429 3.274 1.00 0.95 C ATOM 0 H LEU A 33 1.649 0.031 4.599 1.00 0.54 H new ATOM 0 HA LEU A 33 3.027 2.468 5.126 1.00 0.62 H new ATOM 0 HB2 LEU A 33 0.175 2.021 5.899 1.00 0.65 H new ATOM 0 HB3 LEU A 33 0.977 3.493 5.385 1.00 0.65 H new ATOM 0 HG LEU A 33 1.294 2.016 3.164 1.00 0.61 H new ATOM 0 HD11 LEU A 33 -0.842 0.854 2.666 1.00 0.93 H new ATOM 0 HD12 LEU A 33 0.037 0.089 4.011 1.00 0.93 H new ATOM 0 HD13 LEU A 33 -1.368 1.129 4.344 1.00 0.93 H new ATOM 0 HD21 LEU A 33 -0.679 3.248 2.257 1.00 0.95 H new ATOM 0 HD22 LEU A 33 -1.184 3.631 3.920 1.00 0.95 H new ATOM 0 HD23 LEU A 33 0.340 4.289 3.279 1.00 0.95 H new ATOM 505 N PRO A 34 2.813 2.743 7.791 1.00 0.81 N ATOM 506 CA PRO A 34 2.980 2.672 9.235 1.00 1.02 C ATOM 507 C PRO A 34 1.674 2.339 9.969 1.00 1.09 C ATOM 508 O PRO A 34 1.726 1.954 11.132 1.00 1.30 O ATOM 509 CB PRO A 34 3.592 4.006 9.671 1.00 1.10 C ATOM 510 CG PRO A 34 3.445 4.949 8.476 1.00 0.85 C ATOM 511 CD PRO A 34 3.112 4.065 7.273 1.00 0.71 C ATOM 0 HA PRO A 34 3.643 1.849 9.503 1.00 1.02 H new ATOM 0 HB2 PRO A 34 3.078 4.403 10.547 1.00 1.10 H new ATOM 0 HB3 PRO A 34 4.640 3.883 9.944 1.00 1.10 H new ATOM 0 HG2 PRO A 34 2.656 5.680 8.652 1.00 0.85 H new ATOM 0 HG3 PRO A 34 4.365 5.508 8.306 1.00 0.85 H new ATOM 0 HD2 PRO A 34 2.260 4.466 6.723 1.00 0.71 H new ATOM 0 HD3 PRO A 34 3.951 4.027 6.578 1.00 0.71 H new ATOM 519 N CYS A 35 0.527 2.443 9.283 1.00 1.00 N ATOM 520 CA CYS A 35 -0.759 1.918 9.718 1.00 1.09 C ATOM 521 C CYS A 35 -0.607 0.456 10.163 1.00 1.24 C ATOM 522 O CYS A 35 -0.845 0.148 11.327 1.00 1.65 O ATOM 523 CB CYS A 35 -1.741 2.039 8.544 1.00 1.07 C ATOM 524 SG CYS A 35 -3.292 1.160 8.876 1.00 1.49 S ATOM 0 H CYS A 35 0.476 2.913 8.379 1.00 1.00 H new ATOM 0 HA CYS A 35 -1.137 2.483 10.570 1.00 1.09 H new ATOM 0 HB2 CYS A 35 -1.952 3.091 8.353 1.00 1.07 H new ATOM 0 HB3 CYS A 35 -1.281 1.637 7.641 1.00 1.07 H new ATOM 0 HG CYS A 35 -3.622 0.454 7.835 1.00 1.49 H new ATOM 529 N MET A 36 -0.265 -0.432 9.218 1.00 0.99 N ATOM 530 CA MET A 36 -0.253 -1.888 9.322 1.00 1.11 C ATOM 531 C MET A 36 -0.423 -2.502 7.932 1.00 0.87 C ATOM 532 O MET A 36 0.324 -3.401 7.556 1.00 0.97 O ATOM 533 CB MET A 36 -1.349 -2.440 10.249 1.00 1.35 C ATOM 534 CG MET A 36 -0.818 -2.868 11.623 1.00 2.44 C ATOM 535 SD MET A 36 0.522 -4.092 11.588 1.00 4.92 S ATOM 536 CE MET A 36 0.861 -4.187 13.363 1.00 5.88 C ATOM 0 H MET A 36 0.032 -0.121 8.293 1.00 0.99 H new ATOM 0 HA MET A 36 0.708 -2.162 9.758 1.00 1.11 H new ATOM 0 HB2 MET A 36 -2.118 -1.680 10.384 1.00 1.35 H new ATOM 0 HB3 MET A 36 -1.826 -3.294 9.769 1.00 1.35 H new ATOM 0 HG2 MET A 36 -0.465 -1.982 12.150 1.00 2.44 H new ATOM 0 HG3 MET A 36 -1.646 -3.276 12.203 1.00 2.44 H new ATOM 0 HE1 MET A 36 1.667 -4.899 13.542 1.00 5.88 H new ATOM 0 HE2 MET A 36 1.157 -3.204 13.730 1.00 5.88 H new ATOM 0 HE3 MET A 36 -0.036 -4.515 13.888 1.00 5.88 H new ATOM 546 N HIS A 37 -1.428 -2.046 7.172 1.00 0.68 N ATOM 547 CA HIS A 37 -1.731 -2.579 5.854 1.00 0.52 C ATOM 548 C HIS A 37 -0.472 -2.516 4.968 1.00 0.43 C ATOM 549 O HIS A 37 0.342 -1.606 5.126 1.00 0.54 O ATOM 550 CB HIS A 37 -2.893 -1.765 5.261 1.00 0.67 C ATOM 551 CG HIS A 37 -4.227 -1.831 6.011 1.00 0.76 C ATOM 552 ND1 HIS A 37 -4.988 -0.824 6.657 1.00 0.73 N ATOM 553 CD2 HIS A 37 -4.946 -2.989 6.100 1.00 0.90 C ATOM 554 CE1 HIS A 37 -6.118 -1.418 7.051 1.00 0.78 C ATOM 555 NE2 HIS A 37 -6.130 -2.710 6.724 1.00 0.89 N ATOM 0 H HIS A 37 -2.052 -1.293 7.463 1.00 0.68 H new ATOM 0 HA HIS A 37 -2.032 -3.625 5.914 1.00 0.52 H new ATOM 0 HB2 HIS A 37 -2.584 -0.721 5.205 1.00 0.67 H new ATOM 0 HB3 HIS A 37 -3.060 -2.103 4.238 1.00 0.67 H new ATOM 0 HD2 HIS A 37 -4.633 -3.958 5.740 1.00 0.90 H new ATOM 0 HE1 HIS A 37 -6.921 -0.915 7.569 1.00 0.78 H new ATOM 0 HE2 HIS A 37 -6.885 -3.371 6.906 1.00 0.89 H new ATOM 563 N LEU A 38 -0.299 -3.460 4.032 1.00 0.31 N ATOM 564 CA LEU A 38 0.943 -3.573 3.249 1.00 0.29 C ATOM 565 C LEU A 38 0.711 -3.311 1.774 1.00 0.26 C ATOM 566 O LEU A 38 -0.371 -3.596 1.275 1.00 0.29 O ATOM 567 CB LEU A 38 1.609 -4.936 3.465 1.00 0.32 C ATOM 568 CG LEU A 38 2.912 -5.206 2.695 1.00 0.39 C ATOM 569 CD1 LEU A 38 3.812 -6.153 3.495 1.00 0.86 C ATOM 570 CD2 LEU A 38 2.679 -5.877 1.334 1.00 0.84 C ATOM 0 H LEU A 38 -1.004 -4.158 3.797 1.00 0.31 H new ATOM 0 HA LEU A 38 1.621 -2.801 3.611 1.00 0.29 H new ATOM 0 HB2 LEU A 38 1.815 -5.047 4.529 1.00 0.32 H new ATOM 0 HB3 LEU A 38 0.890 -5.710 3.197 1.00 0.32 H new ATOM 0 HG LEU A 38 3.370 -4.228 2.543 1.00 0.39 H new ATOM 0 HD11 LEU A 38 4.732 -6.337 2.940 1.00 0.86 H new ATOM 0 HD12 LEU A 38 4.053 -5.700 4.457 1.00 0.86 H new ATOM 0 HD13 LEU A 38 3.292 -7.097 3.659 1.00 0.86 H new ATOM 0 HD21 LEU A 38 3.637 -6.041 0.840 1.00 0.84 H new ATOM 0 HD22 LEU A 38 2.178 -6.834 1.481 1.00 0.84 H new ATOM 0 HD23 LEU A 38 2.056 -5.233 0.713 1.00 0.84 H new ATOM 582 N PHE A 39 1.737 -2.801 1.081 1.00 0.25 N ATOM 583 CA PHE A 39 1.645 -2.518 -0.348 1.00 0.24 C ATOM 584 C PHE A 39 3.000 -2.625 -1.033 1.00 0.29 C ATOM 585 O PHE A 39 3.997 -3.003 -0.430 1.00 0.37 O ATOM 586 CB PHE A 39 1.027 -1.125 -0.553 1.00 0.27 C ATOM 587 CG PHE A 39 -0.476 -1.206 -0.545 1.00 0.22 C ATOM 588 CD1 PHE A 39 -1.138 -1.932 -1.551 1.00 1.42 C ATOM 589 CD2 PHE A 39 -1.191 -0.680 0.535 1.00 1.43 C ATOM 590 CE1 PHE A 39 -2.525 -2.126 -1.469 1.00 1.47 C ATOM 591 CE2 PHE A 39 -2.576 -0.871 0.614 1.00 1.39 C ATOM 592 CZ PHE A 39 -3.247 -1.566 -0.408 1.00 0.27 C ATOM 0 H PHE A 39 2.642 -2.577 1.494 1.00 0.25 H new ATOM 0 HA PHE A 39 1.002 -3.267 -0.810 1.00 0.24 H new ATOM 0 HB2 PHE A 39 1.365 -0.452 0.235 1.00 0.27 H new ATOM 0 HB3 PHE A 39 1.369 -0.705 -1.499 1.00 0.27 H new ATOM 0 HD1 PHE A 39 -0.581 -2.338 -2.383 1.00 1.42 H new ATOM 0 HD2 PHE A 39 -0.676 -0.127 1.307 1.00 1.43 H new ATOM 0 HE1 PHE A 39 -3.035 -2.707 -2.223 1.00 1.47 H new ATOM 0 HE2 PHE A 39 -3.128 -0.485 1.458 1.00 1.39 H new ATOM 0 HZ PHE A 39 -4.322 -1.668 -0.374 1.00 0.27 H new ATOM 602 N HIS A 40 3.031 -2.292 -2.323 1.00 0.38 N ATOM 603 CA HIS A 40 4.261 -2.031 -3.047 1.00 0.56 C ATOM 604 C HIS A 40 4.936 -0.838 -2.391 1.00 0.53 C ATOM 605 O HIS A 40 4.269 0.129 -2.037 1.00 0.46 O ATOM 606 CB HIS A 40 3.938 -1.627 -4.486 1.00 0.80 C ATOM 607 CG HIS A 40 4.058 -2.626 -5.585 1.00 0.72 C ATOM 608 ND1 HIS A 40 3.107 -2.693 -6.592 1.00 0.70 N ATOM 609 CD2 HIS A 40 5.146 -3.376 -5.916 1.00 0.81 C ATOM 610 CE1 HIS A 40 3.622 -3.505 -7.526 1.00 0.81 C ATOM 611 NE2 HIS A 40 4.840 -3.938 -7.136 1.00 0.88 N ATOM 0 H HIS A 40 2.192 -2.197 -2.895 1.00 0.38 H new ATOM 0 HA HIS A 40 4.890 -2.921 -3.036 1.00 0.56 H new ATOM 0 HB2 HIS A 40 2.913 -1.255 -4.496 1.00 0.80 H new ATOM 0 HB3 HIS A 40 4.584 -0.787 -4.740 1.00 0.80 H new ATOM 0 HD2 HIS A 40 6.054 -3.503 -5.345 1.00 0.81 H new ATOM 0 HE1 HIS A 40 3.135 -3.773 -8.452 1.00 0.81 H new ATOM 0 HE2 HIS A 40 5.437 -4.578 -7.660 1.00 0.88 H new ATOM 619 N GLN A 41 6.262 -0.855 -2.331 1.00 0.60 N ATOM 620 CA GLN A 41 7.016 0.288 -1.845 1.00 0.58 C ATOM 621 C GLN A 41 6.809 1.469 -2.783 1.00 0.58 C ATOM 622 O GLN A 41 6.336 2.519 -2.360 1.00 0.53 O ATOM 623 CB GLN A 41 8.480 -0.132 -1.675 1.00 0.57 C ATOM 624 CG GLN A 41 9.407 0.886 -0.996 1.00 0.49 C ATOM 625 CD GLN A 41 9.878 2.023 -1.900 1.00 1.70 C ATOM 626 OE1 GLN A 41 9.662 2.023 -3.104 1.00 2.78 O ATOM 627 NE2 GLN A 41 10.536 3.023 -1.329 1.00 2.92 N ATOM 0 H GLN A 41 6.835 -1.650 -2.614 1.00 0.60 H new ATOM 0 HA GLN A 41 6.666 0.620 -0.867 1.00 0.58 H new ATOM 0 HB2 GLN A 41 8.506 -1.056 -1.097 1.00 0.57 H new ATOM 0 HB3 GLN A 41 8.887 -0.361 -2.660 1.00 0.57 H new ATOM 0 HG2 GLN A 41 8.888 1.313 -0.138 1.00 0.49 H new ATOM 0 HG3 GLN A 41 10.281 0.361 -0.611 1.00 0.49 H new ATOM 0 HE21 GLN A 41 10.710 3.011 -0.324 1.00 2.92 H new ATOM 0 HE22 GLN A 41 10.868 3.804 -1.895 1.00 2.92 H new ATOM 636 N VAL A 42 7.077 1.270 -4.074 1.00 0.65 N ATOM 637 CA VAL A 42 6.926 2.329 -5.065 1.00 0.69 C ATOM 638 C VAL A 42 5.494 2.846 -5.110 1.00 0.63 C ATOM 639 O VAL A 42 5.241 3.982 -5.502 1.00 0.67 O ATOM 640 CB VAL A 42 7.416 1.828 -6.437 1.00 0.79 C ATOM 641 CG1 VAL A 42 6.301 1.403 -7.404 1.00 0.85 C ATOM 642 CG2 VAL A 42 8.291 2.888 -7.110 1.00 0.86 C ATOM 0 H VAL A 42 7.401 0.381 -4.456 1.00 0.65 H new ATOM 0 HA VAL A 42 7.545 3.179 -4.778 1.00 0.69 H new ATOM 0 HB VAL A 42 7.990 0.927 -6.220 1.00 0.79 H new ATOM 0 HG11 VAL A 42 6.742 1.066 -8.342 1.00 0.85 H new ATOM 0 HG12 VAL A 42 5.725 0.591 -6.961 1.00 0.85 H new ATOM 0 HG13 VAL A 42 5.643 2.251 -7.596 1.00 0.85 H new ATOM 0 HG21 VAL A 42 8.629 2.519 -8.078 1.00 0.86 H new ATOM 0 HG22 VAL A 42 7.713 3.801 -7.251 1.00 0.86 H new ATOM 0 HG23 VAL A 42 9.155 3.100 -6.480 1.00 0.86 H new ATOM 652 N CYS A 43 4.540 2.001 -4.718 1.00 0.56 N ATOM 653 CA CYS A 43 3.156 2.436 -4.757 1.00 0.55 C ATOM 654 C CYS A 43 2.833 3.250 -3.523 1.00 0.52 C ATOM 655 O CYS A 43 2.009 4.149 -3.607 1.00 0.55 O ATOM 656 CB CYS A 43 2.235 1.242 -4.719 1.00 0.53 C ATOM 657 SG CYS A 43 2.182 0.495 -6.382 1.00 0.56 S ATOM 0 H CYS A 43 4.695 1.050 -4.384 1.00 0.56 H new ATOM 0 HA CYS A 43 3.020 3.018 -5.669 1.00 0.55 H new ATOM 0 HB2 CYS A 43 2.589 0.514 -3.989 1.00 0.53 H new ATOM 0 HB3 CYS A 43 1.235 1.545 -4.408 1.00 0.53 H new ATOM 0 HG CYS A 43 2.425 -0.779 -6.293 1.00 0.56 H new ATOM 662 N VAL A 44 3.412 2.929 -2.366 1.00 0.49 N ATOM 663 CA VAL A 44 3.140 3.684 -1.163 1.00 0.48 C ATOM 664 C VAL A 44 3.506 5.142 -1.403 1.00 0.57 C ATOM 665 O VAL A 44 2.923 6.025 -0.787 1.00 0.51 O ATOM 666 CB VAL A 44 3.914 3.058 0.006 1.00 0.54 C ATOM 667 CG1 VAL A 44 5.150 3.863 0.409 1.00 0.73 C ATOM 668 CG2 VAL A 44 2.991 2.890 1.210 1.00 0.46 C ATOM 0 H VAL A 44 4.066 2.156 -2.246 1.00 0.49 H new ATOM 0 HA VAL A 44 2.082 3.652 -0.904 1.00 0.48 H new ATOM 0 HB VAL A 44 4.268 2.086 -0.337 1.00 0.54 H new ATOM 0 HG11 VAL A 44 5.652 3.367 1.240 1.00 0.73 H new ATOM 0 HG12 VAL A 44 5.832 3.931 -0.438 1.00 0.73 H new ATOM 0 HG13 VAL A 44 4.848 4.865 0.713 1.00 0.73 H new ATOM 0 HG21 VAL A 44 3.547 2.445 2.035 1.00 0.46 H new ATOM 0 HG22 VAL A 44 2.608 3.864 1.514 1.00 0.46 H new ATOM 0 HG23 VAL A 44 2.158 2.240 0.942 1.00 0.46 H new ATOM 678 N ASP A 45 4.486 5.368 -2.282 1.00 0.69 N ATOM 679 CA ASP A 45 4.940 6.698 -2.661 1.00 0.81 C ATOM 680 C ASP A 45 3.847 7.404 -3.453 1.00 0.81 C ATOM 681 O ASP A 45 3.187 8.290 -2.919 1.00 0.77 O ATOM 682 CB ASP A 45 6.243 6.608 -3.462 1.00 0.99 C ATOM 683 CG ASP A 45 6.566 7.950 -4.114 1.00 1.25 C ATOM 684 OD1 ASP A 45 6.876 8.886 -3.348 1.00 1.62 O ATOM 685 OD2 ASP A 45 6.456 8.018 -5.359 1.00 2.59 O ATOM 0 H ASP A 45 4.990 4.618 -2.754 1.00 0.69 H new ATOM 0 HA ASP A 45 5.145 7.282 -1.764 1.00 0.81 H new ATOM 0 HB2 ASP A 45 7.060 6.311 -2.805 1.00 0.99 H new ATOM 0 HB3 ASP A 45 6.153 5.838 -4.228 1.00 0.99 H new ATOM 690 N GLN A 46 3.604 7.001 -4.703 1.00 0.88 N ATOM 691 CA GLN A 46 2.624 7.684 -5.548 1.00 0.96 C ATOM 692 C GLN A 46 1.239 7.722 -4.887 1.00 0.85 C ATOM 693 O GLN A 46 0.431 8.616 -5.143 1.00 0.95 O ATOM 694 CB GLN A 46 2.562 7.027 -6.932 1.00 1.07 C ATOM 695 CG GLN A 46 3.920 7.097 -7.645 1.00 1.39 C ATOM 696 CD GLN A 46 3.824 6.692 -9.114 1.00 1.60 C ATOM 697 OE1 GLN A 46 2.844 6.106 -9.558 1.00 1.99 O ATOM 698 NE2 GLN A 46 4.841 7.008 -9.904 1.00 2.48 N ATOM 0 H GLN A 46 4.069 6.211 -5.149 1.00 0.88 H new ATOM 0 HA GLN A 46 2.948 8.717 -5.673 1.00 0.96 H new ATOM 0 HB2 GLN A 46 2.256 5.986 -6.829 1.00 1.07 H new ATOM 0 HB3 GLN A 46 1.804 7.523 -7.539 1.00 1.07 H new ATOM 0 HG2 GLN A 46 4.313 8.111 -7.575 1.00 1.39 H new ATOM 0 HG3 GLN A 46 4.629 6.444 -7.136 1.00 1.39 H new ATOM 0 HE21 GLN A 46 5.651 7.496 -9.522 1.00 2.48 H new ATOM 0 HE22 GLN A 46 4.813 6.763 -10.894 1.00 2.48 H new ATOM 707 N TRP A 47 0.958 6.760 -4.012 1.00 0.68 N ATOM 708 CA TRP A 47 -0.236 6.766 -3.201 1.00 0.59 C ATOM 709 C TRP A 47 -0.223 7.926 -2.223 1.00 0.55 C ATOM 710 O TRP A 47 -1.107 8.763 -2.275 1.00 0.59 O ATOM 711 CB TRP A 47 -0.405 5.438 -2.476 1.00 0.49 C ATOM 712 CG TRP A 47 -1.739 5.309 -1.834 1.00 0.47 C ATOM 713 CD1 TRP A 47 -1.974 5.043 -0.532 1.00 0.43 C ATOM 714 CD2 TRP A 47 -3.043 5.467 -2.466 1.00 0.56 C ATOM 715 NE1 TRP A 47 -3.336 4.986 -0.326 1.00 0.49 N ATOM 716 CE2 TRP A 47 -4.036 5.193 -1.491 1.00 0.56 C ATOM 717 CE3 TRP A 47 -3.494 5.791 -3.763 1.00 0.67 C ATOM 718 CZ2 TRP A 47 -5.398 5.180 -1.799 1.00 0.66 C ATOM 719 CZ3 TRP A 47 -4.864 5.865 -4.062 1.00 0.77 C ATOM 720 CH2 TRP A 47 -5.822 5.535 -3.088 1.00 0.76 C ATOM 0 H TRP A 47 1.562 5.954 -3.852 1.00 0.68 H new ATOM 0 HA TRP A 47 -1.093 6.898 -3.862 1.00 0.59 H new ATOM 0 HB2 TRP A 47 -0.265 4.621 -3.183 1.00 0.49 H new ATOM 0 HB3 TRP A 47 0.371 5.340 -1.717 1.00 0.49 H new ATOM 0 HD1 TRP A 47 -1.218 4.898 0.226 1.00 0.43 H new ATOM 0 HE1 TRP A 47 -3.771 4.812 0.580 1.00 0.49 H new ATOM 0 HE3 TRP A 47 -2.771 5.986 -4.541 1.00 0.67 H new ATOM 0 HZ2 TRP A 47 -6.121 4.898 -1.048 1.00 0.66 H new ATOM 0 HZ3 TRP A 47 -5.183 6.177 -5.045 1.00 0.77 H new ATOM 0 HH2 TRP A 47 -6.874 5.555 -3.330 1.00 0.76 H new ATOM 731 N LEU A 48 0.778 8.017 -1.353 1.00 0.50 N ATOM 732 CA LEU A 48 0.972 9.142 -0.460 1.00 0.48 C ATOM 733 C LEU A 48 0.858 10.490 -1.180 1.00 0.61 C ATOM 734 O LEU A 48 0.314 11.437 -0.612 1.00 0.67 O ATOM 735 CB LEU A 48 2.326 8.980 0.244 1.00 0.48 C ATOM 736 CG LEU A 48 2.212 8.309 1.621 1.00 0.41 C ATOM 737 CD1 LEU A 48 3.605 8.230 2.244 1.00 0.63 C ATOM 738 CD2 LEU A 48 1.300 9.084 2.581 1.00 0.46 C ATOM 0 H LEU A 48 1.489 7.293 -1.251 1.00 0.50 H new ATOM 0 HA LEU A 48 0.174 9.145 0.283 1.00 0.48 H new ATOM 0 HB2 LEU A 48 2.989 8.389 -0.388 1.00 0.48 H new ATOM 0 HB3 LEU A 48 2.788 9.960 0.361 1.00 0.48 H new ATOM 0 HG LEU A 48 1.778 7.321 1.469 1.00 0.41 H new ATOM 0 HD11 LEU A 48 3.539 7.755 3.223 1.00 0.63 H new ATOM 0 HD12 LEU A 48 4.259 7.643 1.599 1.00 0.63 H new ATOM 0 HD13 LEU A 48 4.012 9.235 2.355 1.00 0.63 H new ATOM 0 HD21 LEU A 48 1.255 8.565 3.539 1.00 0.46 H new ATOM 0 HD22 LEU A 48 1.698 10.088 2.730 1.00 0.46 H new ATOM 0 HD23 LEU A 48 0.298 9.150 2.157 1.00 0.46 H new ATOM 750 N ILE A 49 1.360 10.598 -2.414 1.00 0.67 N ATOM 751 CA ILE A 49 1.209 11.791 -3.227 1.00 0.78 C ATOM 752 C ILE A 49 -0.272 12.074 -3.513 1.00 0.80 C ATOM 753 O ILE A 49 -0.690 13.228 -3.457 1.00 0.94 O ATOM 754 CB ILE A 49 2.040 11.636 -4.510 1.00 0.85 C ATOM 755 CG1 ILE A 49 3.526 11.393 -4.220 1.00 0.91 C ATOM 756 CG2 ILE A 49 1.855 12.830 -5.450 1.00 0.98 C ATOM 757 CD1 ILE A 49 4.205 12.568 -3.541 1.00 1.04 C ATOM 0 H ILE A 49 1.884 9.852 -2.872 1.00 0.67 H new ATOM 0 HA ILE A 49 1.585 12.659 -2.685 1.00 0.78 H new ATOM 0 HB ILE A 49 1.662 10.747 -5.015 1.00 0.85 H new ATOM 0 HG12 ILE A 49 3.626 10.510 -3.589 1.00 0.91 H new ATOM 0 HG13 ILE A 49 4.041 11.176 -5.156 1.00 0.91 H new ATOM 0 HG21 ILE A 49 2.458 12.684 -6.346 1.00 0.98 H new ATOM 0 HG22 ILE A 49 0.805 12.914 -5.729 1.00 0.98 H new ATOM 0 HG23 ILE A 49 2.170 13.743 -4.945 1.00 0.98 H new ATOM 0 HD11 ILE A 49 5.254 12.330 -3.365 1.00 1.04 H new ATOM 0 HD12 ILE A 49 4.135 13.448 -4.181 1.00 1.04 H new ATOM 0 HD13 ILE A 49 3.714 12.772 -2.589 1.00 1.04 H new ATOM 769 N THR A 50 -1.063 11.052 -3.851 1.00 0.76 N ATOM 770 CA THR A 50 -2.484 11.212 -4.125 1.00 0.87 C ATOM 771 C THR A 50 -3.288 11.181 -2.817 1.00 0.69 C ATOM 772 O THR A 50 -3.734 12.219 -2.326 1.00 0.67 O ATOM 773 CB THR A 50 -2.939 10.145 -5.137 1.00 1.09 C ATOM 774 OG1 THR A 50 -2.504 8.850 -4.776 1.00 2.03 O ATOM 775 CG2 THR A 50 -2.373 10.436 -6.529 1.00 1.55 C ATOM 0 H THR A 50 -0.731 10.092 -3.941 1.00 0.76 H new ATOM 0 HA THR A 50 -2.670 12.186 -4.578 1.00 0.87 H new ATOM 0 HB THR A 50 -4.028 10.182 -5.141 1.00 1.09 H new ATOM 0 HG1 THR A 50 -1.566 8.736 -5.036 1.00 2.03 H new ATOM 0 HG21 THR A 50 -2.709 9.668 -7.226 1.00 1.55 H new ATOM 0 HG22 THR A 50 -2.723 11.411 -6.867 1.00 1.55 H new ATOM 0 HG23 THR A 50 -1.284 10.436 -6.486 1.00 1.55 H new ATOM 783 N ASN A 51 -3.495 9.998 -2.243 1.00 0.65 N ATOM 784 CA ASN A 51 -4.258 9.799 -1.022 1.00 0.59 C ATOM 785 C ASN A 51 -3.333 9.679 0.188 1.00 0.55 C ATOM 786 O ASN A 51 -2.721 8.640 0.417 1.00 1.12 O ATOM 787 CB ASN A 51 -5.100 8.522 -1.152 1.00 0.91 C ATOM 788 CG ASN A 51 -6.491 8.821 -1.681 1.00 1.98 C ATOM 789 OD1 ASN A 51 -6.664 9.287 -2.798 1.00 2.99 O ATOM 790 ND2 ASN A 51 -7.521 8.587 -0.876 1.00 2.83 N ATOM 0 H ASN A 51 -3.124 9.130 -2.629 1.00 0.65 H new ATOM 0 HA ASN A 51 -4.907 10.662 -0.874 1.00 0.59 H new ATOM 0 HB2 ASN A 51 -4.599 7.822 -1.820 1.00 0.91 H new ATOM 0 HB3 ASN A 51 -5.177 8.036 -0.180 1.00 0.91 H new ATOM 0 HD21 ASN A 51 -8.469 8.796 -1.187 1.00 2.83 H new ATOM 0 HD22 ASN A 51 -7.364 8.198 0.054 1.00 2.83 H new ATOM 797 N LYS A 52 -3.345 10.681 1.070 1.00 0.42 N ATOM 798 CA LYS A 52 -2.669 10.612 2.370 1.00 0.54 C ATOM 799 C LYS A 52 -3.476 9.808 3.401 1.00 0.48 C ATOM 800 O LYS A 52 -3.377 10.052 4.600 1.00 0.49 O ATOM 801 CB LYS A 52 -2.415 12.037 2.881 1.00 0.80 C ATOM 802 CG LYS A 52 -1.449 12.779 1.951 1.00 1.71 C ATOM 803 CD LYS A 52 -1.372 14.257 2.329 1.00 2.02 C ATOM 804 CE LYS A 52 -0.606 14.991 1.226 1.00 3.16 C ATOM 805 NZ LYS A 52 -0.730 16.457 1.367 1.00 4.04 N ATOM 0 H LYS A 52 -3.825 11.566 0.904 1.00 0.42 H new ATOM 0 HA LYS A 52 -1.722 10.090 2.234 1.00 0.54 H new ATOM 0 HB2 LYS A 52 -3.358 12.580 2.943 1.00 0.80 H new ATOM 0 HB3 LYS A 52 -2.002 12.000 3.889 1.00 0.80 H new ATOM 0 HG2 LYS A 52 -0.458 12.330 2.013 1.00 1.71 H new ATOM 0 HG3 LYS A 52 -1.781 12.679 0.918 1.00 1.71 H new ATOM 0 HD2 LYS A 52 -2.373 14.674 2.439 1.00 2.02 H new ATOM 0 HD3 LYS A 52 -0.868 14.379 3.288 1.00 2.02 H new ATOM 0 HE2 LYS A 52 0.446 14.708 1.262 1.00 3.16 H new ATOM 0 HE3 LYS A 52 -0.986 14.684 0.251 1.00 3.16 H new ATOM 0 HZ1 LYS A 52 -0.200 16.925 0.605 1.00 4.04 H new ATOM 0 HZ2 LYS A 52 -1.732 16.728 1.309 1.00 4.04 H new ATOM 0 HZ3 LYS A 52 -0.345 16.751 2.287 1.00 4.04 H new ATOM 819 N LYS A 53 -4.282 8.841 2.963 1.00 0.48 N ATOM 820 CA LYS A 53 -5.095 8.008 3.827 1.00 0.49 C ATOM 821 C LYS A 53 -4.925 6.576 3.385 1.00 0.50 C ATOM 822 O LYS A 53 -4.499 6.302 2.261 1.00 0.55 O ATOM 823 CB LYS A 53 -6.570 8.402 3.736 1.00 0.56 C ATOM 824 CG LYS A 53 -6.770 9.830 4.239 1.00 0.69 C ATOM 825 CD LYS A 53 -8.245 10.104 4.527 1.00 1.54 C ATOM 826 CE LYS A 53 -8.954 10.443 3.223 1.00 1.39 C ATOM 827 NZ LYS A 53 -8.799 11.881 2.912 1.00 2.01 N ATOM 0 H LYS A 53 -4.385 8.616 1.974 1.00 0.48 H new ATOM 0 HA LYS A 53 -4.778 8.136 4.862 1.00 0.49 H new ATOM 0 HB2 LYS A 53 -6.912 8.322 2.704 1.00 0.56 H new ATOM 0 HB3 LYS A 53 -7.174 7.713 4.326 1.00 0.56 H new ATOM 0 HG2 LYS A 53 -6.183 9.987 5.144 1.00 0.69 H new ATOM 0 HG3 LYS A 53 -6.403 10.537 3.495 1.00 0.69 H new ATOM 0 HD2 LYS A 53 -8.706 9.231 4.989 1.00 1.54 H new ATOM 0 HD3 LYS A 53 -8.343 10.928 5.233 1.00 1.54 H new ATOM 0 HE2 LYS A 53 -8.543 9.842 2.411 1.00 1.39 H new ATOM 0 HE3 LYS A 53 -10.012 10.193 3.301 1.00 1.39 H new ATOM 0 HZ1 LYS A 53 -9.288 12.098 2.020 1.00 2.01 H new ATOM 0 HZ2 LYS A 53 -9.212 12.449 3.680 1.00 2.01 H new ATOM 0 HZ3 LYS A 53 -7.789 12.109 2.818 1.00 2.01 H new ATOM 841 N CYS A 54 -5.292 5.663 4.270 1.00 0.48 N ATOM 842 CA CYS A 54 -5.167 4.259 3.928 1.00 0.42 C ATOM 843 C CYS A 54 -6.169 3.968 2.810 1.00 0.41 C ATOM 844 O CYS A 54 -7.305 4.428 2.894 1.00 0.47 O ATOM 845 CB CYS A 54 -5.513 3.404 5.143 1.00 0.47 C ATOM 846 SG CYS A 54 -4.098 2.364 5.603 1.00 1.60 S ATOM 0 H CYS A 54 -5.666 5.859 5.198 1.00 0.48 H new ATOM 0 HA CYS A 54 -4.149 4.031 3.611 1.00 0.42 H new ATOM 0 HB2 CYS A 54 -5.790 4.045 5.980 1.00 0.47 H new ATOM 0 HB3 CYS A 54 -6.377 2.778 4.922 1.00 0.47 H new ATOM 0 HG CYS A 54 -4.230 1.972 6.835 1.00 1.60 H new ATOM 851 N PRO A 55 -5.816 3.167 1.801 1.00 0.42 N ATOM 852 CA PRO A 55 -6.790 2.718 0.826 1.00 0.54 C ATOM 853 C PRO A 55 -7.794 1.732 1.439 1.00 0.67 C ATOM 854 O PRO A 55 -8.873 1.559 0.881 1.00 0.79 O ATOM 855 CB PRO A 55 -5.987 2.080 -0.307 1.00 0.53 C ATOM 856 CG PRO A 55 -4.552 1.973 0.187 1.00 0.45 C ATOM 857 CD PRO A 55 -4.534 2.518 1.610 1.00 0.40 C ATOM 0 HA PRO A 55 -7.392 3.549 0.460 1.00 0.54 H new ATOM 0 HB2 PRO A 55 -6.385 1.097 -0.559 1.00 0.53 H new ATOM 0 HB3 PRO A 55 -6.042 2.687 -1.211 1.00 0.53 H new ATOM 0 HG2 PRO A 55 -4.212 0.938 0.165 1.00 0.45 H new ATOM 0 HG3 PRO A 55 -3.879 2.543 -0.454 1.00 0.45 H new ATOM 0 HD2 PRO A 55 -4.390 1.716 2.334 1.00 0.40 H new ATOM 0 HD3 PRO A 55 -3.714 3.223 1.748 1.00 0.40 H new ATOM 865 N ILE A 56 -7.456 1.071 2.557 1.00 0.72 N ATOM 866 CA ILE A 56 -8.336 0.114 3.210 1.00 0.86 C ATOM 867 C ILE A 56 -9.088 0.812 4.334 1.00 0.92 C ATOM 868 O ILE A 56 -10.255 1.151 4.167 1.00 0.99 O ATOM 869 CB ILE A 56 -7.561 -1.123 3.695 1.00 0.86 C ATOM 870 CG1 ILE A 56 -6.928 -1.854 2.505 1.00 0.87 C ATOM 871 CG2 ILE A 56 -8.518 -2.095 4.393 1.00 0.92 C ATOM 872 CD1 ILE A 56 -5.521 -1.336 2.211 1.00 1.14 C ATOM 0 H ILE A 56 -6.559 1.192 3.028 1.00 0.72 H new ATOM 0 HA ILE A 56 -9.066 -0.257 2.491 1.00 0.86 H new ATOM 0 HB ILE A 56 -6.785 -0.790 4.384 1.00 0.86 H new ATOM 0 HG12 ILE A 56 -6.887 -2.923 2.714 1.00 0.87 H new ATOM 0 HG13 ILE A 56 -7.555 -1.726 1.623 1.00 0.87 H new ATOM 0 HG21 ILE A 56 -7.964 -2.969 4.734 1.00 0.92 H new ATOM 0 HG22 ILE A 56 -8.979 -1.601 5.248 1.00 0.92 H new ATOM 0 HG23 ILE A 56 -9.293 -2.407 3.694 1.00 0.92 H new ATOM 0 HD11 ILE A 56 -5.104 -1.877 1.362 1.00 1.14 H new ATOM 0 HD12 ILE A 56 -5.566 -0.272 1.977 1.00 1.14 H new ATOM 0 HD13 ILE A 56 -4.887 -1.488 3.085 1.00 1.14 H new ATOM 884 N CYS A 57 -8.430 1.043 5.477 1.00 0.93 N ATOM 885 CA CYS A 57 -9.098 1.604 6.643 1.00 0.97 C ATOM 886 C CYS A 57 -9.632 3.020 6.352 1.00 0.88 C ATOM 887 O CYS A 57 -10.519 3.493 7.057 1.00 0.89 O ATOM 888 CB CYS A 57 -8.174 1.534 7.878 1.00 1.03 C ATOM 889 SG CYS A 57 -6.484 2.181 7.627 1.00 0.90 S ATOM 0 H CYS A 57 -7.438 0.848 5.613 1.00 0.93 H new ATOM 0 HA CYS A 57 -9.975 1.001 6.877 1.00 0.97 H new ATOM 0 HB2 CYS A 57 -8.640 2.089 8.692 1.00 1.03 H new ATOM 0 HB3 CYS A 57 -8.103 0.495 8.200 1.00 1.03 H new ATOM 0 HG CYS A 57 -5.921 1.553 6.638 1.00 0.90 H new ATOM 894 N ARG A 58 -9.159 3.686 5.287 1.00 0.82 N ATOM 895 CA ARG A 58 -9.730 4.936 4.789 1.00 0.80 C ATOM 896 C ARG A 58 -9.640 6.045 5.831 1.00 0.82 C ATOM 897 O ARG A 58 -10.529 6.897 5.909 1.00 1.00 O ATOM 898 CB ARG A 58 -11.155 4.677 4.256 1.00 0.76 C ATOM 899 CG ARG A 58 -11.352 5.211 2.833 1.00 0.84 C ATOM 900 CD ARG A 58 -11.143 6.726 2.689 1.00 1.51 C ATOM 901 NE ARG A 58 -12.363 7.402 2.228 1.00 2.15 N ATOM 902 CZ ARG A 58 -13.403 7.730 3.005 1.00 3.44 C ATOM 903 NH1 ARG A 58 -13.347 7.541 4.326 1.00 4.58 N ATOM 904 NH2 ARG A 58 -14.500 8.248 2.447 1.00 4.13 N ATOM 0 H ARG A 58 -8.358 3.363 4.744 1.00 0.82 H new ATOM 0 HA ARG A 58 -9.143 5.302 3.947 1.00 0.80 H new ATOM 0 HB2 ARG A 58 -11.356 3.606 4.270 1.00 0.76 H new ATOM 0 HB3 ARG A 58 -11.880 5.147 4.921 1.00 0.76 H new ATOM 0 HG2 ARG A 58 -10.661 4.696 2.166 1.00 0.84 H new ATOM 0 HG3 ARG A 58 -12.360 4.962 2.501 1.00 0.84 H new ATOM 0 HD2 ARG A 58 -10.836 7.144 3.648 1.00 1.51 H new ATOM 0 HD3 ARG A 58 -10.333 6.916 1.984 1.00 1.51 H new ATOM 0 HE ARG A 58 -12.423 7.640 1.238 1.00 2.15 H new ATOM 0 HH11 ARG A 58 -12.508 7.144 4.749 1.00 4.58 H new ATOM 0 HH12 ARG A 58 -14.143 7.793 4.911 1.00 4.58 H new ATOM 0 HH21 ARG A 58 -14.540 8.390 1.438 1.00 4.13 H new ATOM 0 HH22 ARG A 58 -15.298 8.501 3.030 1.00 4.13 H new ATOM 918 N VAL A 59 -8.511 6.088 6.544 1.00 0.71 N ATOM 919 CA VAL A 59 -8.190 7.131 7.502 1.00 0.72 C ATOM 920 C VAL A 59 -6.796 7.641 7.236 1.00 0.59 C ATOM 921 O VAL A 59 -5.955 6.919 6.714 1.00 0.49 O ATOM 922 CB VAL A 59 -8.240 6.617 8.939 1.00 0.85 C ATOM 923 CG1 VAL A 59 -9.458 5.737 9.139 1.00 0.99 C ATOM 924 CG2 VAL A 59 -6.995 5.846 9.385 1.00 0.82 C ATOM 0 H VAL A 59 -7.783 5.378 6.464 1.00 0.71 H new ATOM 0 HA VAL A 59 -8.931 7.922 7.386 1.00 0.72 H new ATOM 0 HB VAL A 59 -8.291 7.512 9.559 1.00 0.85 H new ATOM 0 HG11 VAL A 59 -9.482 5.377 10.168 1.00 0.99 H new ATOM 0 HG12 VAL A 59 -10.361 6.313 8.935 1.00 0.99 H new ATOM 0 HG13 VAL A 59 -9.409 4.887 8.458 1.00 0.99 H new ATOM 0 HG21 VAL A 59 -7.120 5.520 10.418 1.00 0.82 H new ATOM 0 HG22 VAL A 59 -6.857 4.976 8.744 1.00 0.82 H new ATOM 0 HG23 VAL A 59 -6.121 6.493 9.312 1.00 0.82 H new ATOM 934 N ASP A 60 -6.512 8.862 7.637 1.00 0.61 N ATOM 935 CA ASP A 60 -5.190 9.406 7.516 1.00 0.54 C ATOM 936 C ASP A 60 -4.333 8.703 8.546 1.00 0.59 C ATOM 937 O ASP A 60 -4.663 8.704 9.730 1.00 0.72 O ATOM 938 CB ASP A 60 -5.205 10.922 7.764 1.00 0.55 C ATOM 939 CG ASP A 60 -6.381 11.649 7.095 1.00 0.58 C ATOM 940 OD1 ASP A 60 -7.518 11.454 7.586 1.00 1.65 O ATOM 941 OD2 ASP A 60 -6.166 12.323 6.062 1.00 1.61 O ATOM 0 H ASP A 60 -7.193 9.497 8.053 1.00 0.61 H new ATOM 0 HA ASP A 60 -4.795 9.251 6.512 1.00 0.54 H new ATOM 0 HB2 ASP A 60 -5.241 11.104 8.838 1.00 0.55 H new ATOM 0 HB3 ASP A 60 -4.271 11.349 7.399 1.00 0.55 H new ATOM 946 N ILE A 61 -3.247 8.080 8.095 1.00 0.54 N ATOM 947 CA ILE A 61 -2.349 7.360 8.966 1.00 0.67 C ATOM 948 C ILE A 61 -1.879 8.256 10.115 1.00 0.81 C ATOM 949 O ILE A 61 -1.740 7.787 11.241 1.00 1.01 O ATOM 950 CB ILE A 61 -1.197 6.803 8.129 1.00 0.62 C ATOM 951 CG1 ILE A 61 -1.700 5.986 6.922 1.00 0.68 C ATOM 952 CG2 ILE A 61 -0.353 5.873 8.989 1.00 0.77 C ATOM 953 CD1 ILE A 61 -1.810 6.797 5.632 1.00 0.62 C ATOM 0 H ILE A 61 -2.973 8.066 7.113 1.00 0.54 H new ATOM 0 HA ILE A 61 -2.861 6.519 9.434 1.00 0.67 H new ATOM 0 HB ILE A 61 -0.621 7.655 7.767 1.00 0.62 H new ATOM 0 HG12 ILE A 61 -1.025 5.147 6.756 1.00 0.68 H new ATOM 0 HG13 ILE A 61 -2.677 5.566 7.161 1.00 0.68 H new ATOM 0 HG21 ILE A 61 0.469 5.474 8.395 1.00 0.77 H new ATOM 0 HG22 ILE A 61 0.048 6.427 9.838 1.00 0.77 H new ATOM 0 HG23 ILE A 61 -0.971 5.051 9.351 1.00 0.77 H new ATOM 0 HD11 ILE A 61 -2.170 6.155 4.828 1.00 0.62 H new ATOM 0 HD12 ILE A 61 -2.508 7.621 5.779 1.00 0.62 H new ATOM 0 HD13 ILE A 61 -0.830 7.195 5.368 1.00 0.62 H new