USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 310 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 37 ASN : amide:sc= -0.235 K(o=-0.24,f=-2!) USER MOD Set 1.2: A 38 GLN : amide:sc= 0 K(o=-0.24,f=0.56) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.51 K(o=-1.6,f=0.22) USER MOD Set 2.2: A 25 GLN : amide:sc= -0.13 K(o=-1.6,f=-0.24) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -1.59 USER MOD Single : A 15 MET CE :methyl 138:sc= -0.0943 (180deg=-0.628) USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= -0.0945 (180deg=-0.46) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -3.38! USER MOD Single : A 43 TYR OH : rot -120:sc= -3.59! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.930 6.855 -11.943 1.00 0.00 N ATOM 64 CA ALA A 5 -2.395 5.652 -11.270 1.00 0.00 C ATOM 65 C ALA A 5 -2.564 5.853 -9.774 1.00 0.00 C ATOM 66 O ALA A 5 -1.741 6.444 -9.105 1.00 0.00 O ATOM 67 CB ALA A 5 -0.917 5.457 -11.613 1.00 0.00 C ATOM 0 HA ALA A 5 -2.931 4.763 -11.602 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.541 4.567 -11.109 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.806 5.337 -12.691 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.349 6.327 -11.284 1.00 0.00 H new ATOM 73 N CYS A 6 -3.652 5.380 -9.263 1.00 0.00 N ATOM 74 CA CYS A 6 -3.948 5.542 -7.820 1.00 0.00 C ATOM 75 C CYS A 6 -4.486 4.220 -7.278 1.00 0.00 C ATOM 76 O CYS A 6 -3.770 3.464 -6.656 1.00 0.00 O ATOM 77 CB CYS A 6 -5.010 6.626 -7.667 1.00 0.00 C ATOM 78 SG CYS A 6 -4.227 8.255 -7.733 1.00 0.00 S ATOM 0 H CYS A 6 -4.365 4.878 -9.792 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.049 5.822 -7.271 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.753 6.536 -8.459 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.537 6.502 -6.721 1.00 0.00 H new ATOM 83 N GLY A 7 -5.727 3.910 -7.537 1.00 0.00 N ATOM 84 CA GLY A 7 -6.267 2.615 -7.055 1.00 0.00 C ATOM 85 C GLY A 7 -5.463 1.524 -7.737 1.00 0.00 C ATOM 86 O GLY A 7 -5.183 0.484 -7.176 1.00 0.00 O ATOM 0 H GLY A 7 -6.382 4.494 -8.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.180 2.539 -5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.326 2.524 -7.297 1.00 0.00 H new ATOM 90 N ARG A 8 -5.063 1.784 -8.950 1.00 0.00 N ATOM 91 CA ARG A 8 -4.248 0.802 -9.696 1.00 0.00 C ATOM 92 C ARG A 8 -2.884 0.695 -9.014 1.00 0.00 C ATOM 93 O ARG A 8 -2.380 -0.381 -8.763 1.00 0.00 O ATOM 94 CB ARG A 8 -4.085 1.285 -11.142 1.00 0.00 C ATOM 95 CG ARG A 8 -2.870 0.615 -11.784 1.00 0.00 C ATOM 96 CD ARG A 8 -2.991 -0.902 -11.660 1.00 0.00 C ATOM 97 NE ARG A 8 -4.379 -1.323 -12.002 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.656 -1.746 -13.205 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.934 -2.689 -13.747 1.00 0.00 N ATOM 100 NH2 ARG A 8 -5.653 -1.225 -13.866 1.00 0.00 N ATOM 0 H ARG A 8 -5.271 2.645 -9.456 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.729 -0.176 -9.704 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.983 1.053 -11.715 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.965 2.368 -11.161 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.799 0.899 -12.834 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.956 0.957 -11.299 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.278 -1.389 -12.325 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.745 -1.215 -10.645 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.113 -1.280 -11.295 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.154 -3.095 -13.230 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.150 -3.020 -14.687 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.216 -0.487 -13.442 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.870 -1.555 -14.806 1.00 0.00 H new ATOM 114 N LYS A 9 -2.292 1.813 -8.702 1.00 0.00 N ATOM 115 CA LYS A 9 -0.968 1.802 -8.025 1.00 0.00 C ATOM 116 C LYS A 9 -1.035 0.905 -6.789 1.00 0.00 C ATOM 117 O LYS A 9 -0.092 0.211 -6.462 1.00 0.00 O ATOM 118 CB LYS A 9 -0.626 3.226 -7.595 1.00 0.00 C ATOM 119 CG LYS A 9 0.661 3.682 -8.284 1.00 0.00 C ATOM 120 CD LYS A 9 1.869 3.126 -7.528 1.00 0.00 C ATOM 121 CE LYS A 9 2.338 4.151 -6.493 1.00 0.00 C ATOM 122 NZ LYS A 9 3.571 3.651 -5.823 1.00 0.00 N ATOM 0 H LYS A 9 -2.672 2.741 -8.889 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.206 1.423 -8.706 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.444 3.899 -7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.505 3.269 -6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.675 3.336 -9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.705 4.771 -8.311 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.604 2.191 -7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.676 2.902 -8.225 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.536 5.108 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.555 4.323 -5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.890 4.347 -5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.367 2.748 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.318 3.508 -6.532 1.00 0.00 H new ATOM 136 N LEU A 10 -2.142 0.916 -6.098 1.00 0.00 N ATOM 137 CA LEU A 10 -2.270 0.071 -4.887 1.00 0.00 C ATOM 138 C LEU A 10 -2.295 -1.398 -5.297 1.00 0.00 C ATOM 139 O LEU A 10 -1.553 -2.211 -4.783 1.00 0.00 O ATOM 140 CB LEU A 10 -3.575 0.423 -4.172 1.00 0.00 C ATOM 141 CG LEU A 10 -3.377 1.658 -3.286 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.120 1.494 -2.429 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.233 2.898 -4.170 1.00 0.00 C ATOM 0 H LEU A 10 -2.963 1.477 -6.324 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.425 0.246 -4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.359 0.614 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.904 -0.420 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.241 1.770 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.988 2.377 -1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.224 0.613 -1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.251 1.375 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.092 3.778 -3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.371 2.779 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.133 3.022 -4.772 1.00 0.00 H new ATOM 155 N ILE A 11 -3.137 -1.744 -6.227 1.00 0.00 N ATOM 156 CA ILE A 11 -3.202 -3.155 -6.673 1.00 0.00 C ATOM 157 C ILE A 11 -1.990 -3.453 -7.550 1.00 0.00 C ATOM 158 O ILE A 11 -1.656 -4.592 -7.795 1.00 0.00 O ATOM 159 CB ILE A 11 -4.476 -3.366 -7.485 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.428 -4.735 -8.157 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.573 -2.281 -8.556 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.118 -5.809 -7.112 1.00 0.00 C ATOM 0 H ILE A 11 -3.782 -1.108 -6.696 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.205 -3.819 -5.808 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.343 -3.313 -6.827 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.382 -4.948 -8.640 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.667 -4.742 -8.937 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.482 -2.426 -9.140 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.601 -1.301 -8.080 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.706 -2.340 -9.214 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.084 -6.786 -7.594 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.154 -5.599 -6.649 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.895 -5.808 -6.348 1.00 0.00 H new ATOM 174 N SER A 12 -1.330 -2.433 -8.029 1.00 0.00 N ATOM 175 CA SER A 12 -0.142 -2.660 -8.897 1.00 0.00 C ATOM 176 C SER A 12 1.045 -3.119 -8.046 1.00 0.00 C ATOM 177 O SER A 12 1.523 -4.229 -8.176 1.00 0.00 O ATOM 178 CB SER A 12 0.220 -1.357 -9.613 1.00 0.00 C ATOM 179 OG SER A 12 -0.379 -1.347 -10.901 1.00 0.00 O ATOM 0 H SER A 12 -1.563 -1.455 -7.856 1.00 0.00 H new ATOM 0 HA SER A 12 -0.376 -3.431 -9.631 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.125 -0.502 -9.032 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.303 -1.266 -9.702 1.00 0.00 H new ATOM 0 HG SER A 12 -0.150 -0.513 -11.362 1.00 0.00 H new ATOM 185 N LEU A 13 1.529 -2.278 -7.179 1.00 0.00 N ATOM 186 CA LEU A 13 2.683 -2.674 -6.337 1.00 0.00 C ATOM 187 C LEU A 13 2.336 -3.936 -5.548 1.00 0.00 C ATOM 188 O LEU A 13 3.181 -4.776 -5.304 1.00 0.00 O ATOM 189 CB LEU A 13 3.044 -1.513 -5.398 1.00 0.00 C ATOM 190 CG LEU A 13 2.289 -1.625 -4.069 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.859 -0.616 -3.071 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.807 -1.328 -4.300 1.00 0.00 C ATOM 0 H LEU A 13 1.175 -1.335 -7.019 1.00 0.00 H new ATOM 0 HA LEU A 13 3.547 -2.895 -6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.118 -1.512 -5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.803 -0.564 -5.878 1.00 0.00 H new ATOM 0 HG LEU A 13 2.402 -2.633 -3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.322 -0.696 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.916 -0.825 -2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.746 0.393 -3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.269 -1.407 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.696 -0.319 -4.698 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.399 -2.046 -5.012 1.00 0.00 H new ATOM 204 N VAL A 14 1.105 -4.086 -5.142 1.00 0.00 N ATOM 205 CA VAL A 14 0.757 -5.307 -4.372 1.00 0.00 C ATOM 206 C VAL A 14 0.623 -6.493 -5.313 1.00 0.00 C ATOM 207 O VAL A 14 0.912 -7.609 -4.944 1.00 0.00 O ATOM 208 CB VAL A 14 -0.531 -5.128 -3.581 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.387 -3.949 -2.633 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.702 -4.894 -4.518 1.00 0.00 C ATOM 0 H VAL A 14 0.342 -3.430 -5.307 1.00 0.00 H new ATOM 0 HA VAL A 14 1.562 -5.491 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.720 -6.036 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.310 -3.822 -2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.438 -4.134 -1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.185 -3.044 -3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.615 -4.768 -3.935 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.522 -3.996 -5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.812 -5.750 -5.184 1.00 0.00 H new ATOM 220 N MET A 15 0.211 -6.289 -6.532 1.00 0.00 N ATOM 221 CA MET A 15 0.109 -7.449 -7.437 1.00 0.00 C ATOM 222 C MET A 15 1.434 -8.202 -7.385 1.00 0.00 C ATOM 223 O MET A 15 1.504 -9.387 -7.644 1.00 0.00 O ATOM 224 CB MET A 15 -0.190 -6.979 -8.859 1.00 0.00 C ATOM 225 CG MET A 15 1.064 -6.371 -9.479 1.00 0.00 C ATOM 226 SD MET A 15 1.689 -7.467 -10.776 1.00 0.00 S ATOM 227 CE MET A 15 0.341 -7.211 -11.955 1.00 0.00 C ATOM 0 H MET A 15 -0.053 -5.387 -6.928 1.00 0.00 H new ATOM 0 HA MET A 15 -0.703 -8.106 -7.127 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.535 -7.818 -9.464 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.994 -6.243 -8.847 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.837 -5.390 -9.896 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.826 -6.224 -8.714 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.751 -7.113 -12.960 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.338 -8.063 -11.921 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.203 -6.303 -11.695 1.00 0.00 H new ATOM 237 N ALA A 16 2.483 -7.517 -7.023 1.00 0.00 N ATOM 238 CA ALA A 16 3.808 -8.182 -6.915 1.00 0.00 C ATOM 239 C ALA A 16 4.017 -8.636 -5.465 1.00 0.00 C ATOM 240 O ALA A 16 4.797 -9.525 -5.190 1.00 0.00 O ATOM 241 CB ALA A 16 4.907 -7.191 -7.306 1.00 0.00 C ATOM 0 H ALA A 16 2.478 -6.522 -6.797 1.00 0.00 H new ATOM 0 HA ALA A 16 3.848 -9.044 -7.581 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.880 -7.677 -7.227 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.749 -6.859 -8.332 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.876 -6.331 -6.637 1.00 0.00 H new ATOM 247 N VAL A 17 3.330 -8.019 -4.534 1.00 0.00 N ATOM 248 CA VAL A 17 3.494 -8.403 -3.104 1.00 0.00 C ATOM 249 C VAL A 17 2.375 -9.367 -2.680 1.00 0.00 C ATOM 250 O VAL A 17 2.594 -10.288 -1.918 1.00 0.00 O ATOM 251 CB VAL A 17 3.473 -7.135 -2.232 1.00 0.00 C ATOM 252 CG1 VAL A 17 4.056 -5.959 -3.020 1.00 0.00 C ATOM 253 CG2 VAL A 17 2.039 -6.794 -1.806 1.00 0.00 C ATOM 0 H VAL A 17 2.664 -7.266 -4.706 1.00 0.00 H new ATOM 0 HA VAL A 17 4.449 -8.912 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 17 4.072 -7.320 -1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.040 -5.062 -2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.084 -6.185 -3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.460 -5.791 -3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.046 -5.895 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.427 -6.622 -2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.623 -7.623 -1.233 1.00 0.00 H new ATOM 263 N CYS A 18 1.181 -9.162 -3.166 1.00 0.00 N ATOM 264 CA CYS A 18 0.053 -10.062 -2.793 1.00 0.00 C ATOM 265 C CYS A 18 -0.146 -11.110 -3.889 1.00 0.00 C ATOM 266 O CYS A 18 -0.562 -12.222 -3.632 1.00 0.00 O ATOM 267 CB CYS A 18 -1.234 -9.242 -2.644 1.00 0.00 C ATOM 268 SG CYS A 18 -0.983 -7.920 -1.434 1.00 0.00 S ATOM 0 H CYS A 18 0.938 -8.407 -3.808 1.00 0.00 H new ATOM 0 HA CYS A 18 0.284 -10.554 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.519 -8.817 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.053 -9.888 -2.326 1.00 0.00 H new ATOM 273 N GLY A 19 0.140 -10.761 -5.114 1.00 0.00 N ATOM 274 CA GLY A 19 -0.041 -11.736 -6.226 1.00 0.00 C ATOM 275 C GLY A 19 -1.536 -11.958 -6.459 1.00 0.00 C ATOM 276 O GLY A 19 -1.959 -13.013 -6.888 1.00 0.00 O ATOM 0 H GLY A 19 0.491 -9.844 -5.392 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.430 -11.361 -7.135 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.446 -12.680 -5.981 1.00 0.00 H new ATOM 280 N ASP A 20 -2.340 -10.969 -6.174 1.00 0.00 N ATOM 281 CA ASP A 20 -3.808 -11.118 -6.371 1.00 0.00 C ATOM 282 C ASP A 20 -4.319 -12.280 -5.520 1.00 0.00 C ATOM 283 O ASP A 20 -4.891 -13.228 -6.021 1.00 0.00 O ATOM 284 CB ASP A 20 -4.103 -11.397 -7.847 1.00 0.00 C ATOM 285 CG ASP A 20 -5.544 -10.998 -8.163 1.00 0.00 C ATOM 286 OD1 ASP A 20 -6.417 -11.838 -8.017 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.753 -9.858 -8.545 1.00 0.00 O ATOM 0 H ASP A 20 -2.041 -10.063 -5.813 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.309 -10.198 -6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.413 -10.838 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.951 -12.454 -8.066 1.00 0.00 H new ATOM 292 N LEU A 21 -4.114 -12.214 -4.236 1.00 0.00 N ATOM 293 CA LEU A 21 -4.581 -13.311 -3.349 1.00 0.00 C ATOM 294 C LEU A 21 -5.272 -12.718 -2.120 1.00 0.00 C ATOM 295 O LEU A 21 -6.331 -13.158 -1.719 1.00 0.00 O ATOM 296 CB LEU A 21 -3.378 -14.142 -2.905 1.00 0.00 C ATOM 297 CG LEU A 21 -3.834 -15.569 -2.612 1.00 0.00 C ATOM 298 CD1 LEU A 21 -5.052 -15.533 -1.687 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.210 -16.257 -3.924 1.00 0.00 C ATOM 0 H LEU A 21 -3.641 -11.445 -3.762 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.286 -13.943 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.615 -14.144 -3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.925 -13.702 -2.016 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.028 -16.120 -2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.379 -16.551 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.785 -15.037 -0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.860 -14.985 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.536 -17.277 -3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.019 -15.707 -4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.343 -16.279 -4.585 1.00 0.00 H new ATOM 311 N CYS A 22 -4.681 -11.722 -1.516 1.00 0.00 N ATOM 312 CA CYS A 22 -5.308 -11.107 -0.313 1.00 0.00 C ATOM 313 C CYS A 22 -6.679 -10.538 -0.683 1.00 0.00 C ATOM 314 O CYS A 22 -7.703 -11.070 -0.300 1.00 0.00 O ATOM 315 CB CYS A 22 -4.409 -9.989 0.220 1.00 0.00 C ATOM 316 SG CYS A 22 -3.686 -10.504 1.800 1.00 0.00 S ATOM 0 H CYS A 22 -3.794 -11.309 -1.803 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.432 -11.866 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.620 -9.767 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.987 -9.074 0.352 1.00 0.00 H new ATOM 321 N ASN A 23 -6.714 -9.464 -1.423 1.00 0.00 N ATOM 322 CA ASN A 23 -8.026 -8.873 -1.809 1.00 0.00 C ATOM 323 C ASN A 23 -7.819 -7.449 -2.335 1.00 0.00 C ATOM 324 O ASN A 23 -7.790 -6.507 -1.569 1.00 0.00 O ATOM 325 CB ASN A 23 -8.940 -8.832 -0.583 1.00 0.00 C ATOM 326 CG ASN A 23 -10.154 -9.731 -0.819 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.010 -10.897 -1.127 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.354 -9.235 -0.685 1.00 0.00 N ATOM 0 H ASN A 23 -5.893 -8.972 -1.776 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.481 -9.482 -2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.395 -9.164 0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.264 -7.809 -0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.171 -9.827 -0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.475 -8.256 -0.426 1.00 0.00 H new ATOM 335 N PRO A 24 -7.691 -7.336 -3.632 1.00 0.00 N ATOM 336 CA PRO A 24 -7.493 -6.038 -4.299 1.00 0.00 C ATOM 337 C PRO A 24 -8.825 -5.291 -4.408 1.00 0.00 C ATOM 338 O PRO A 24 -9.249 -4.907 -5.478 1.00 0.00 O ATOM 339 CB PRO A 24 -6.968 -6.422 -5.683 1.00 0.00 C ATOM 340 CG PRO A 24 -7.422 -7.880 -5.935 1.00 0.00 C ATOM 341 CD PRO A 24 -7.727 -8.491 -4.553 1.00 0.00 C ATOM 0 HA PRO A 24 -6.814 -5.376 -3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.365 -5.754 -6.448 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.882 -6.341 -5.722 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.305 -7.906 -6.574 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.643 -8.446 -6.445 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.701 -8.981 -4.540 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.988 -9.243 -4.278 1.00 0.00 H new ATOM 349 N GLN A 25 -9.488 -5.090 -3.303 1.00 0.00 N ATOM 350 CA GLN A 25 -10.790 -4.376 -3.330 1.00 0.00 C ATOM 351 C GLN A 25 -10.585 -2.948 -3.839 1.00 0.00 C ATOM 352 O GLN A 25 -9.477 -2.451 -3.897 1.00 0.00 O ATOM 353 CB GLN A 25 -11.370 -4.337 -1.917 1.00 0.00 C ATOM 354 CG GLN A 25 -11.050 -5.645 -1.189 1.00 0.00 C ATOM 355 CD GLN A 25 -12.208 -6.010 -0.258 1.00 0.00 C ATOM 356 OE1 GLN A 25 -12.948 -6.937 -0.524 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.398 -5.316 0.830 1.00 0.00 N ATOM 0 H GLN A 25 -9.180 -5.392 -2.379 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.478 -4.897 -3.995 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.955 -3.493 -1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.449 -4.189 -1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.885 -6.444 -1.912 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.129 -5.538 -0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.777 -4.538 1.054 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.167 -5.551 1.457 1.00 0.00 H new ATOM 366 N GLU A 26 -11.646 -2.285 -4.209 1.00 0.00 N ATOM 367 CA GLU A 26 -11.517 -0.890 -4.716 1.00 0.00 C ATOM 368 C GLU A 26 -12.481 0.020 -3.950 1.00 0.00 C ATOM 369 O GLU A 26 -13.461 0.494 -4.489 1.00 0.00 O ATOM 370 CB GLU A 26 -11.863 -0.858 -6.206 1.00 0.00 C ATOM 371 CG GLU A 26 -13.231 -1.508 -6.424 1.00 0.00 C ATOM 372 CD GLU A 26 -13.807 -1.045 -7.765 1.00 0.00 C ATOM 373 OE1 GLU A 26 -13.248 -0.129 -8.342 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.798 -1.617 -8.188 1.00 0.00 O ATOM 0 H GLU A 26 -12.598 -2.650 -4.182 1.00 0.00 H new ATOM 0 HA GLU A 26 -10.494 -0.542 -4.571 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -11.875 0.171 -6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.101 -1.387 -6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.136 -2.594 -6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -13.907 -1.238 -5.613 1.00 0.00 H new ATOM 381 N GLY A 27 -12.212 0.265 -2.696 1.00 0.00 N ATOM 382 CA GLY A 27 -13.117 1.143 -1.899 1.00 0.00 C ATOM 383 C GLY A 27 -12.701 2.605 -2.075 1.00 0.00 C ATOM 384 O GLY A 27 -13.117 3.471 -1.331 1.00 0.00 O ATOM 0 H GLY A 27 -11.407 -0.104 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.149 1.007 -2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.073 0.866 -0.846 1.00 0.00 H new ATOM 388 N LYS A 28 -11.883 2.885 -3.053 1.00 0.00 N ATOM 389 CA LYS A 28 -11.438 4.291 -3.279 1.00 0.00 C ATOM 390 C LYS A 28 -11.112 4.946 -1.937 1.00 0.00 C ATOM 391 O LYS A 28 -11.572 6.030 -1.636 1.00 0.00 O ATOM 392 CB LYS A 28 -12.551 5.076 -3.975 1.00 0.00 C ATOM 393 CG LYS A 28 -11.956 5.881 -5.132 1.00 0.00 C ATOM 394 CD LYS A 28 -10.776 6.710 -4.623 1.00 0.00 C ATOM 395 CE LYS A 28 -10.645 7.983 -5.462 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.763 8.910 -5.132 1.00 0.00 N ATOM 0 H LYS A 28 -11.503 2.200 -3.706 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.548 4.292 -3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.315 4.393 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.039 5.744 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.627 5.209 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.715 6.535 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.924 6.967 -3.574 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.857 6.127 -4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.688 8.465 -5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.664 7.736 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.471 9.889 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.593 8.674 -5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.007 8.816 -4.125 1.00 0.00 H new ATOM 410 N ASP A 29 -10.318 4.299 -1.131 1.00 0.00 N ATOM 411 CA ASP A 29 -9.958 4.883 0.190 1.00 0.00 C ATOM 412 C ASP A 29 -8.449 4.754 0.404 1.00 0.00 C ATOM 413 O ASP A 29 -7.716 5.719 0.315 1.00 0.00 O ATOM 414 CB ASP A 29 -10.696 4.131 1.298 1.00 0.00 C ATOM 415 CG ASP A 29 -12.013 4.843 1.610 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.963 5.902 2.215 1.00 0.00 O ATOM 417 OD2 ASP A 29 -13.050 4.319 1.239 1.00 0.00 O ATOM 0 H ASP A 29 -9.902 3.389 -1.331 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.243 5.935 0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.890 3.104 0.988 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.076 4.082 2.193 1.00 0.00 H new ATOM 422 N ILE A 30 -7.975 3.569 0.673 1.00 0.00 N ATOM 423 CA ILE A 30 -6.520 3.381 0.880 1.00 0.00 C ATOM 424 C ILE A 30 -5.772 3.960 -0.315 1.00 0.00 C ATOM 425 O ILE A 30 -4.729 4.569 -0.181 1.00 0.00 O ATOM 426 CB ILE A 30 -6.223 1.887 0.999 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.121 1.104 0.038 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.488 1.423 2.433 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.255 0.231 -0.871 1.00 0.00 C ATOM 0 H ILE A 30 -8.538 2.723 0.758 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.200 3.888 1.790 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.178 1.708 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.819 0.483 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.718 1.792 -0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.276 0.357 2.516 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.845 1.975 3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.532 1.606 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.894 -0.327 -1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.575 0.863 -1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.678 -0.466 -0.264 1.00 0.00 H new ATOM 441 N ALA A 31 -6.308 3.776 -1.482 1.00 0.00 N ATOM 442 CA ALA A 31 -5.648 4.309 -2.706 1.00 0.00 C ATOM 443 C ALA A 31 -5.802 5.829 -2.758 1.00 0.00 C ATOM 444 O ALA A 31 -5.303 6.481 -3.652 1.00 0.00 O ATOM 445 CB ALA A 31 -6.299 3.693 -3.943 1.00 0.00 C ATOM 0 H ALA A 31 -7.182 3.276 -1.646 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.588 4.054 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.817 4.082 -4.840 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.187 2.609 -3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.359 3.947 -3.961 1.00 0.00 H new ATOM 451 N THR A 32 -6.489 6.400 -1.808 1.00 0.00 N ATOM 452 CA THR A 32 -6.667 7.877 -1.814 1.00 0.00 C ATOM 453 C THR A 32 -5.369 8.539 -1.347 1.00 0.00 C ATOM 454 O THR A 32 -5.105 9.689 -1.632 1.00 0.00 O ATOM 455 CB THR A 32 -7.821 8.254 -0.876 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.291 9.553 -1.208 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.342 8.240 0.577 1.00 0.00 C ATOM 0 H THR A 32 -6.933 5.910 -1.031 1.00 0.00 H new ATOM 0 HA THR A 32 -6.903 8.221 -2.821 1.00 0.00 H new ATOM 0 HB THR A 32 -8.628 7.530 -0.991 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.029 9.796 -0.611 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.168 8.509 1.235 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.984 7.243 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.532 8.959 0.700 1.00 0.00 H new ATOM 465 N GLU A 33 -4.561 7.813 -0.627 1.00 0.00 N ATOM 466 CA GLU A 33 -3.278 8.384 -0.130 1.00 0.00 C ATOM 467 C GLU A 33 -2.106 7.802 -0.926 1.00 0.00 C ATOM 468 O GLU A 33 -1.094 8.447 -1.117 1.00 0.00 O ATOM 469 CB GLU A 33 -3.110 8.037 1.350 1.00 0.00 C ATOM 470 CG GLU A 33 -3.382 6.547 1.558 1.00 0.00 C ATOM 471 CD GLU A 33 -2.829 6.112 2.917 1.00 0.00 C ATOM 472 OE1 GLU A 33 -3.411 6.491 3.920 1.00 0.00 O ATOM 473 OE2 GLU A 33 -1.834 5.408 2.931 1.00 0.00 O ATOM 0 H GLU A 33 -4.735 6.844 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.293 9.467 -0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.101 8.283 1.680 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.796 8.631 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.453 6.352 1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.916 5.967 0.761 1.00 0.00 H new ATOM 480 N CYS A 34 -2.230 6.587 -1.384 1.00 0.00 N ATOM 481 CA CYS A 34 -1.119 5.965 -2.157 1.00 0.00 C ATOM 482 C CYS A 34 -1.135 6.467 -3.603 1.00 0.00 C ATOM 483 O CYS A 34 -0.398 5.988 -4.441 1.00 0.00 O ATOM 484 CB CYS A 34 -1.276 4.445 -2.137 1.00 0.00 C ATOM 485 SG CYS A 34 -0.136 3.746 -0.921 1.00 0.00 S ATOM 0 H CYS A 34 -3.053 5.998 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.168 6.241 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.302 4.177 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.070 4.033 -3.125 1.00 0.00 H new ATOM 490 N CYS A 35 -1.952 7.440 -3.902 1.00 0.00 N ATOM 491 CA CYS A 35 -1.989 7.975 -5.292 1.00 0.00 C ATOM 492 C CYS A 35 -0.554 8.225 -5.750 1.00 0.00 C ATOM 493 O CYS A 35 -0.248 8.207 -6.925 1.00 0.00 O ATOM 494 CB CYS A 35 -2.765 9.293 -5.308 1.00 0.00 C ATOM 495 SG CYS A 35 -4.457 8.990 -5.868 1.00 0.00 S ATOM 0 H CYS A 35 -2.593 7.886 -3.246 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.478 7.263 -5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.774 9.734 -4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.275 10.008 -5.969 1.00 0.00 H new ATOM 500 N GLY A 36 0.329 8.456 -4.818 1.00 0.00 N ATOM 501 CA GLY A 36 1.752 8.709 -5.179 1.00 0.00 C ATOM 502 C GLY A 36 2.363 9.692 -4.180 1.00 0.00 C ATOM 503 O GLY A 36 3.047 10.625 -4.552 1.00 0.00 O ATOM 0 H GLY A 36 0.125 8.480 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.312 7.774 -5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.816 9.113 -6.189 1.00 0.00 H new ATOM 507 N ASN A 37 2.123 9.492 -2.912 1.00 0.00 N ATOM 508 CA ASN A 37 2.692 10.420 -1.894 1.00 0.00 C ATOM 509 C ASN A 37 2.996 9.652 -0.605 1.00 0.00 C ATOM 510 O ASN A 37 4.101 9.684 -0.101 1.00 0.00 O ATOM 511 CB ASN A 37 1.682 11.531 -1.596 1.00 0.00 C ATOM 512 CG ASN A 37 2.400 12.703 -0.924 1.00 0.00 C ATOM 513 OD1 ASN A 37 3.157 12.514 0.008 1.00 0.00 O ATOM 514 ND2 ASN A 37 2.193 13.915 -1.362 1.00 0.00 N ATOM 0 H ASN A 37 1.559 8.728 -2.538 1.00 0.00 H new ATOM 0 HA ASN A 37 3.613 10.856 -2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.206 11.862 -2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.891 11.154 -0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.667 14.704 -0.922 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.558 14.073 -2.144 1.00 0.00 H new ATOM 521 N GLN A 38 2.026 8.966 -0.063 1.00 0.00 N ATOM 522 CA GLN A 38 2.268 8.207 1.197 1.00 0.00 C ATOM 523 C GLN A 38 1.877 6.740 1.004 1.00 0.00 C ATOM 524 O GLN A 38 0.808 6.430 0.519 1.00 0.00 O ATOM 525 CB GLN A 38 1.430 8.812 2.324 1.00 0.00 C ATOM 526 CG GLN A 38 2.242 9.894 3.040 1.00 0.00 C ATOM 527 CD GLN A 38 1.399 11.164 3.173 1.00 0.00 C ATOM 528 OE1 GLN A 38 1.363 11.980 2.274 1.00 0.00 O ATOM 529 NE2 GLN A 38 0.715 11.366 4.265 1.00 0.00 N ATOM 0 H GLN A 38 1.079 8.899 -0.437 1.00 0.00 H new ATOM 0 HA GLN A 38 3.326 8.266 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.512 9.239 1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.136 8.035 3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.546 9.542 4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.154 10.107 2.482 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.745 10.681 5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.150 12.209 4.364 1.00 0.00 H new ATOM 538 N CYS A 39 2.735 5.837 1.390 1.00 0.00 N ATOM 539 CA CYS A 39 2.421 4.388 1.240 1.00 0.00 C ATOM 540 C CYS A 39 3.241 3.586 2.254 1.00 0.00 C ATOM 541 O CYS A 39 3.908 4.143 3.105 1.00 0.00 O ATOM 542 CB CYS A 39 2.786 3.924 -0.172 1.00 0.00 C ATOM 543 SG CYS A 39 1.629 4.618 -1.367 1.00 0.00 S ATOM 0 H CYS A 39 3.644 6.041 1.805 1.00 0.00 H new ATOM 0 HA CYS A 39 1.356 4.231 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.802 4.235 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.765 2.835 -0.223 1.00 0.00 H new ATOM 548 N SER A 40 3.202 2.286 2.168 1.00 0.00 N ATOM 549 CA SER A 40 3.986 1.453 3.124 1.00 0.00 C ATOM 550 C SER A 40 3.573 -0.012 2.977 1.00 0.00 C ATOM 551 O SER A 40 2.415 -0.325 2.785 1.00 0.00 O ATOM 552 CB SER A 40 3.713 1.921 4.553 1.00 0.00 C ATOM 553 OG SER A 40 2.498 2.659 4.583 1.00 0.00 O ATOM 0 H SER A 40 2.662 1.764 1.478 1.00 0.00 H new ATOM 0 HA SER A 40 5.050 1.555 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.647 1.063 5.222 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.537 2.540 4.908 1.00 0.00 H new ATOM 0 HG SER A 40 2.320 2.959 5.499 1.00 0.00 H new ATOM 559 N ASP A 41 4.512 -0.915 3.067 1.00 0.00 N ATOM 560 CA ASP A 41 4.173 -2.352 2.935 1.00 0.00 C ATOM 561 C ASP A 41 3.096 -2.709 3.960 1.00 0.00 C ATOM 562 O ASP A 41 2.153 -3.416 3.665 1.00 0.00 O ATOM 563 CB ASP A 41 5.427 -3.185 3.186 1.00 0.00 C ATOM 564 CG ASP A 41 6.181 -3.388 1.870 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.367 -2.413 1.161 1.00 0.00 O ATOM 566 OD2 ASP A 41 6.558 -4.514 1.593 1.00 0.00 O ATOM 0 H ASP A 41 5.499 -0.714 3.227 1.00 0.00 H new ATOM 0 HA ASP A 41 3.798 -2.558 1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.069 -2.685 3.911 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.155 -4.150 3.614 1.00 0.00 H new ATOM 571 N ASP A 42 3.220 -2.212 5.162 1.00 0.00 N ATOM 572 CA ASP A 42 2.195 -2.512 6.199 1.00 0.00 C ATOM 573 C ASP A 42 0.864 -1.894 5.771 1.00 0.00 C ATOM 574 O ASP A 42 -0.182 -2.498 5.897 1.00 0.00 O ATOM 575 CB ASP A 42 2.629 -1.916 7.539 1.00 0.00 C ATOM 576 CG ASP A 42 2.900 -3.043 8.538 1.00 0.00 C ATOM 577 OD1 ASP A 42 3.893 -3.731 8.370 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.108 -3.199 9.453 1.00 0.00 O ATOM 0 H ASP A 42 3.986 -1.612 5.468 1.00 0.00 H new ATOM 0 HA ASP A 42 2.085 -3.591 6.308 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.526 -1.311 7.406 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.852 -1.255 7.923 1.00 0.00 H new ATOM 583 N TYR A 43 0.899 -0.696 5.253 1.00 0.00 N ATOM 584 CA TYR A 43 -0.361 -0.044 4.804 1.00 0.00 C ATOM 585 C TYR A 43 -1.007 -0.922 3.730 1.00 0.00 C ATOM 586 O TYR A 43 -2.207 -0.917 3.541 1.00 0.00 O ATOM 587 CB TYR A 43 -0.031 1.354 4.242 1.00 0.00 C ATOM 588 CG TYR A 43 -0.954 1.700 3.091 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.660 1.237 1.802 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.101 2.470 3.316 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.513 1.547 0.735 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.956 2.778 2.249 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.662 2.316 0.959 1.00 0.00 C ATOM 594 OH TYR A 43 -3.503 2.616 -0.091 1.00 0.00 O ATOM 0 H TYR A 43 1.746 -0.142 5.122 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.056 0.071 5.636 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.129 2.101 5.030 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.005 1.380 3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.224 0.641 1.631 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.327 2.826 4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.285 1.193 -0.260 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.842 3.372 2.421 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.559 3.589 -0.197 1.00 0.00 H new ATOM 604 N ILE A 44 -0.211 -1.674 3.030 1.00 0.00 N ATOM 605 CA ILE A 44 -0.758 -2.557 1.965 1.00 0.00 C ATOM 606 C ILE A 44 -1.697 -3.588 2.603 1.00 0.00 C ATOM 607 O ILE A 44 -2.682 -3.995 2.018 1.00 0.00 O ATOM 608 CB ILE A 44 0.418 -3.241 1.236 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.432 -2.781 -0.218 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.294 -4.772 1.273 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.075 -1.396 -0.313 1.00 0.00 C ATOM 0 H ILE A 44 0.801 -1.716 3.149 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.329 -1.981 1.237 1.00 0.00 H new ATOM 0 HB ILE A 44 1.342 -2.962 1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.986 -3.493 -0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.585 -2.748 -0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.140 -5.218 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.288 -5.112 2.309 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.634 -5.074 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.084 -1.070 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.502 -0.687 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.098 -1.443 0.061 1.00 0.00 H new ATOM 623 N ARG A 45 -1.392 -4.014 3.795 1.00 0.00 N ATOM 624 CA ARG A 45 -2.254 -5.018 4.473 1.00 0.00 C ATOM 625 C ARG A 45 -3.721 -4.604 4.346 1.00 0.00 C ATOM 626 O ARG A 45 -4.551 -5.360 3.880 1.00 0.00 O ATOM 627 CB ARG A 45 -1.872 -5.097 5.953 1.00 0.00 C ATOM 628 CG ARG A 45 -0.883 -6.245 6.167 1.00 0.00 C ATOM 629 CD ARG A 45 0.391 -5.983 5.361 1.00 0.00 C ATOM 630 NE ARG A 45 1.579 -6.384 6.164 1.00 0.00 N ATOM 631 CZ ARG A 45 2.343 -7.360 5.758 1.00 0.00 C ATOM 632 NH1 ARG A 45 2.712 -7.422 4.507 1.00 0.00 N ATOM 633 NH2 ARG A 45 2.738 -8.274 6.599 1.00 0.00 N ATOM 0 H ARG A 45 -0.580 -3.709 4.331 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.113 -5.993 4.006 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.427 -4.155 6.275 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.763 -5.253 6.561 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.642 -6.338 7.226 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.333 -7.188 5.858 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.364 -6.544 4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.457 -4.927 5.098 1.00 0.00 H new ATOM 0 HE ARG A 45 1.796 -5.895 7.033 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.403 -6.707 3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.309 -8.185 4.189 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.450 -8.227 7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.335 -9.037 6.280 1.00 0.00 H new ATOM 647 N SER A 46 -4.050 -3.412 4.762 1.00 0.00 N ATOM 648 CA SER A 46 -5.465 -2.956 4.674 1.00 0.00 C ATOM 649 C SER A 46 -5.819 -2.618 3.224 1.00 0.00 C ATOM 650 O SER A 46 -6.939 -2.258 2.919 1.00 0.00 O ATOM 651 CB SER A 46 -5.658 -1.717 5.548 1.00 0.00 C ATOM 652 OG SER A 46 -6.055 -2.120 6.853 1.00 0.00 O ATOM 0 H SER A 46 -3.399 -2.734 5.159 1.00 0.00 H new ATOM 0 HA SER A 46 -6.118 -3.756 5.023 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.732 -1.145 5.598 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.413 -1.064 5.111 1.00 0.00 H new ATOM 0 HG SER A 46 -6.178 -1.328 7.417 1.00 0.00 H new ATOM 658 N ALA A 47 -4.886 -2.741 2.323 1.00 0.00 N ATOM 659 CA ALA A 47 -5.191 -2.439 0.898 1.00 0.00 C ATOM 660 C ALA A 47 -5.329 -3.760 0.145 1.00 0.00 C ATOM 661 O ALA A 47 -6.050 -3.869 -0.826 1.00 0.00 O ATOM 662 CB ALA A 47 -4.064 -1.600 0.290 1.00 0.00 C ATOM 0 H ALA A 47 -3.928 -3.037 2.511 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.119 -1.872 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.294 -1.383 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.967 -0.665 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.127 -2.154 0.347 1.00 0.00 H new ATOM 668 N CYS A 48 -4.656 -4.768 0.616 1.00 0.00 N ATOM 669 CA CYS A 48 -4.747 -6.109 -0.025 1.00 0.00 C ATOM 670 C CYS A 48 -5.761 -6.957 0.738 1.00 0.00 C ATOM 671 O CYS A 48 -6.581 -7.635 0.151 1.00 0.00 O ATOM 672 CB CYS A 48 -3.374 -6.787 0.005 1.00 0.00 C ATOM 673 SG CYS A 48 -2.614 -6.737 -1.632 1.00 0.00 S ATOM 0 H CYS A 48 -4.039 -4.721 1.427 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.067 -6.002 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.730 -6.287 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.479 -7.821 0.333 1.00 0.00 H new ATOM 678 N CYS A 49 -5.714 -6.933 2.040 1.00 0.00 N ATOM 679 CA CYS A 49 -6.681 -7.750 2.826 1.00 0.00 C ATOM 680 C CYS A 49 -6.918 -7.104 4.196 1.00 0.00 C ATOM 681 O CYS A 49 -6.410 -7.570 5.197 1.00 0.00 O ATOM 682 CB CYS A 49 -6.126 -9.168 3.012 1.00 0.00 C ATOM 683 SG CYS A 49 -4.318 -9.114 3.127 1.00 0.00 S ATOM 0 H CYS A 49 -5.053 -6.387 2.592 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.627 -7.800 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.543 -9.615 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.427 -9.798 2.175 1.00 0.00 H new ATOM 688 N PRO A 50 -7.696 -6.050 4.194 1.00 0.00 N ATOM 689 CA PRO A 50 -8.043 -5.311 5.420 1.00 0.00 C ATOM 690 C PRO A 50 -9.126 -6.058 6.205 1.00 0.00 C ATOM 691 O PRO A 50 -9.188 -5.876 7.409 1.00 0.00 O ATOM 692 CB PRO A 50 -8.573 -3.973 4.897 1.00 0.00 C ATOM 693 CG PRO A 50 -9.011 -4.215 3.435 1.00 0.00 C ATOM 694 CD PRO A 50 -8.303 -5.499 2.965 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.873 -6.799 5.588 1.00 0.00 O ATOM 0 HA PRO A 50 -7.201 -5.192 6.102 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.411 -3.625 5.501 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.802 -3.204 4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.094 -4.324 3.369 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.737 -3.369 2.804 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -9.007 -6.202 2.519 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.547 -5.283 2.210 1.00 0.00 H new