USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=-0.12,f=-0.12) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= -0.122 USER MOD Single : A 5 THR OG1 : rot -97:sc= 1.23 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.221 F(o=-3!,f=-0.22) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 143:sc= 1.07 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.439) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 115:sc= 0.28 USER MOD Single : A 46 ASN : amide:sc= -0.912 K(o=-0.91,f=-7.8!) USER MOD Single : A 47 TYR OH : rot 159:sc= 0.811 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.435 0.960 -1.515 1.00 0.00 N ATOM 65 CA THR A 5 8.494 -0.115 -1.769 1.00 0.00 C ATOM 66 C THR A 5 8.989 -1.089 -2.825 1.00 0.00 C ATOM 67 O THR A 5 9.981 -0.847 -3.516 1.00 0.00 O ATOM 68 CB THR A 5 7.172 0.483 -2.239 1.00 0.00 C ATOM 69 OG1 THR A 5 7.400 1.513 -3.188 1.00 0.00 O ATOM 70 CG2 THR A 5 6.340 1.063 -1.127 1.00 0.00 C ATOM 0 HA THR A 5 8.373 -0.668 -0.838 1.00 0.00 H new ATOM 0 HB THR A 5 6.622 -0.350 -2.677 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.386 2.383 -2.737 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.416 1.469 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.103 0.282 -0.404 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.897 1.858 -0.632 1.00 0.00 H new ATOM 78 N VAL A 6 8.240 -2.168 -2.964 1.00 0.00 N ATOM 79 CA VAL A 6 8.499 -3.192 -3.957 1.00 0.00 C ATOM 80 C VAL A 6 7.297 -3.224 -4.871 1.00 0.00 C ATOM 81 O VAL A 6 6.459 -2.329 -4.794 1.00 0.00 O ATOM 82 CB VAL A 6 8.676 -4.601 -3.329 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.895 -5.304 -3.900 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.744 -4.541 -1.807 1.00 0.00 C ATOM 0 H VAL A 6 7.424 -2.359 -2.382 1.00 0.00 H new ATOM 0 HA VAL A 6 9.426 -2.953 -4.479 1.00 0.00 H new ATOM 0 HB VAL A 6 7.793 -5.184 -3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.995 -6.288 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.779 -5.415 -4.978 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.787 -4.714 -3.690 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.868 -5.548 -1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.590 -3.924 -1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.822 -4.108 -1.418 1.00 0.00 H new ATOM 94 N GLY A 7 7.205 -4.258 -5.690 1.00 0.00 N ATOM 95 CA GLY A 7 6.067 -4.424 -6.590 1.00 0.00 C ATOM 96 C GLY A 7 5.560 -3.117 -7.159 1.00 0.00 C ATOM 97 O GLY A 7 6.326 -2.362 -7.766 1.00 0.00 O ATOM 0 H GLY A 7 7.904 -4.998 -5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.354 -5.083 -7.410 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.257 -4.917 -6.053 1.00 0.00 H new ATOM 101 N GLY A 8 4.276 -2.853 -6.894 1.00 0.00 N ATOM 102 CA GLY A 8 3.606 -1.622 -7.299 1.00 0.00 C ATOM 103 C GLY A 8 4.118 -0.979 -8.571 1.00 0.00 C ATOM 104 O GLY A 8 4.344 -1.646 -9.583 1.00 0.00 O ATOM 0 H GLY A 8 3.670 -3.498 -6.387 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.544 -1.833 -7.423 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.695 -0.899 -6.488 1.00 0.00 H new ATOM 108 N ASN A 9 4.289 0.334 -8.501 1.00 0.00 N ATOM 109 CA ASN A 9 4.776 1.124 -9.626 1.00 0.00 C ATOM 110 C ASN A 9 5.292 2.477 -9.143 1.00 0.00 C ATOM 111 O ASN A 9 5.157 3.490 -9.829 1.00 0.00 O ATOM 112 CB ASN A 9 3.693 1.301 -10.712 1.00 0.00 C ATOM 113 CG ASN A 9 2.368 1.874 -10.230 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.289 2.224 -8.967 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.417 1.992 -11.002 1.00 0.00 N flip ATOM 0 H ASN A 9 4.094 0.882 -7.663 1.00 0.00 H new ATOM 0 HA ASN A 9 5.603 0.579 -10.082 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.088 1.952 -11.492 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.503 0.331 -11.173 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.514 1.710 -11.977 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.532 2.372 -10.667 1.00 0.00 H new ATOM 147 N ALA A 13 9.207 5.203 -3.864 1.00 0.00 N ATOM 148 CA ALA A 13 8.282 5.937 -3.011 1.00 0.00 C ATOM 149 C ALA A 13 7.845 5.079 -1.834 1.00 0.00 C ATOM 150 O ALA A 13 7.758 3.857 -1.952 1.00 0.00 O ATOM 151 CB ALA A 13 7.071 6.400 -3.811 1.00 0.00 C ATOM 0 HA ALA A 13 8.797 6.816 -2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.391 6.946 -3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.398 7.052 -4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.557 5.534 -4.227 1.00 0.00 H new ATOM 157 N PRO A 14 7.584 5.700 -0.675 1.00 0.00 N ATOM 158 CA PRO A 14 7.163 4.989 0.528 1.00 0.00 C ATOM 159 C PRO A 14 5.655 4.781 0.582 1.00 0.00 C ATOM 160 O PRO A 14 4.914 5.349 -0.221 1.00 0.00 O ATOM 161 CB PRO A 14 7.597 5.939 1.642 1.00 0.00 C ATOM 162 CG PRO A 14 7.474 7.303 1.047 1.00 0.00 C ATOM 163 CD PRO A 14 7.687 7.152 -0.441 1.00 0.00 C ATOM 0 HA PRO A 14 7.592 3.989 0.589 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.963 5.833 2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.620 5.736 1.959 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.492 7.728 1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.213 7.980 1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.936 7.701 -1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.661 7.536 -0.745 1.00 0.00 H new ATOM 171 N CYS A 15 5.200 4.002 1.547 1.00 0.00 N ATOM 172 CA CYS A 15 3.774 3.772 1.711 1.00 0.00 C ATOM 173 C CYS A 15 3.224 4.737 2.752 1.00 0.00 C ATOM 174 O CYS A 15 3.575 4.648 3.927 1.00 0.00 O ATOM 175 CB CYS A 15 3.482 2.334 2.137 1.00 0.00 C ATOM 176 SG CYS A 15 3.769 1.112 0.822 1.00 0.00 S ATOM 0 H CYS A 15 5.791 3.521 2.225 1.00 0.00 H new ATOM 0 HA CYS A 15 3.289 3.941 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.106 2.085 2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.445 2.265 2.466 1.00 0.00 H new ATOM 181 N VAL A 16 2.390 5.673 2.318 1.00 0.00 N ATOM 182 CA VAL A 16 1.822 6.667 3.223 1.00 0.00 C ATOM 183 C VAL A 16 0.747 6.057 4.124 1.00 0.00 C ATOM 184 O VAL A 16 -0.304 5.625 3.650 1.00 0.00 O ATOM 185 CB VAL A 16 1.215 7.852 2.438 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.698 8.932 3.385 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.240 8.429 1.471 1.00 0.00 C ATOM 0 H VAL A 16 2.091 5.766 1.347 1.00 0.00 H new ATOM 0 HA VAL A 16 2.639 7.029 3.847 1.00 0.00 H new ATOM 0 HB VAL A 16 0.367 7.479 1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.277 9.753 2.805 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.073 8.511 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.520 9.304 3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.797 9.263 0.926 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.108 8.780 2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.549 7.658 0.766 1.00 0.00 H new ATOM 197 N PHE A 17 1.006 6.034 5.424 1.00 0.00 N ATOM 198 CA PHE A 17 0.058 5.498 6.376 1.00 0.00 C ATOM 199 C PHE A 17 -0.480 6.599 7.270 1.00 0.00 C ATOM 200 O PHE A 17 0.256 7.495 7.682 1.00 0.00 O ATOM 201 CB PHE A 17 0.709 4.425 7.232 1.00 0.00 C ATOM 202 CG PHE A 17 1.009 3.158 6.493 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.002 2.395 5.934 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.310 2.730 6.369 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.294 1.226 5.257 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.617 1.567 5.697 1.00 0.00 C ATOM 207 CZ PHE A 17 1.609 0.804 5.139 1.00 0.00 C ATOM 0 H PHE A 17 1.870 6.383 5.839 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.767 5.057 5.816 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.636 4.819 7.649 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.053 4.197 8.072 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.029 2.715 6.027 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.105 3.316 6.806 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.501 0.641 4.819 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.646 1.252 5.606 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.843 -0.112 4.616 1.00 0.00 H new ATOM 217 N PRO A 18 -1.775 6.535 7.586 1.00 0.00 N ATOM 218 CA PRO A 18 -2.645 5.479 7.095 1.00 0.00 C ATOM 219 C PRO A 18 -3.216 5.812 5.719 1.00 0.00 C ATOM 220 O PRO A 18 -3.601 6.955 5.466 1.00 0.00 O ATOM 221 CB PRO A 18 -3.764 5.423 8.140 1.00 0.00 C ATOM 222 CG PRO A 18 -3.656 6.678 8.964 1.00 0.00 C ATOM 223 CD PRO A 18 -2.501 7.488 8.433 1.00 0.00 C ATOM 0 HA PRO A 18 -2.118 4.533 6.972 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.740 5.360 7.658 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.662 4.538 8.769 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.581 7.252 8.907 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.498 6.432 10.014 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.845 8.351 7.863 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.873 7.868 9.239 1.00 0.00 H new ATOM 231 N PHE A 19 -3.296 4.825 4.833 1.00 0.00 N ATOM 232 CA PHE A 19 -3.858 5.076 3.514 1.00 0.00 C ATOM 233 C PHE A 19 -5.260 4.510 3.456 1.00 0.00 C ATOM 234 O PHE A 19 -5.788 4.046 4.464 1.00 0.00 O ATOM 235 CB PHE A 19 -2.987 4.518 2.369 1.00 0.00 C ATOM 236 CG PHE A 19 -2.927 3.016 2.245 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.036 2.271 3.000 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.740 2.357 1.335 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.960 0.897 2.848 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.671 0.987 1.185 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.780 0.255 1.939 1.00 0.00 C ATOM 0 H PHE A 19 -2.987 3.867 4.999 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.886 6.155 3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.358 4.924 1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.971 4.891 2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.395 2.767 3.714 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.437 2.924 0.735 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.260 0.326 3.440 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.316 0.488 0.476 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.722 -0.817 1.820 1.00 0.00 H new ATOM 251 N THR A 20 -5.869 4.552 2.289 1.00 0.00 N ATOM 252 CA THR A 20 -7.214 4.042 2.128 1.00 0.00 C ATOM 253 C THR A 20 -7.361 3.360 0.777 1.00 0.00 C ATOM 254 O THR A 20 -7.185 3.985 -0.268 1.00 0.00 O ATOM 255 CB THR A 20 -8.235 5.183 2.273 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.140 5.793 3.550 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.669 4.742 2.088 1.00 0.00 C ATOM 0 H THR A 20 -5.454 4.934 1.439 1.00 0.00 H new ATOM 0 HA THR A 20 -7.407 3.305 2.908 1.00 0.00 H new ATOM 0 HB THR A 20 -7.982 5.885 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.798 6.516 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.331 5.600 2.204 1.00 0.00 H new ATOM 0 HG22 THR A 20 -9.794 4.320 1.091 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.917 3.988 2.835 1.00 0.00 H new ATOM 265 N PHE A 21 -7.696 2.083 0.815 1.00 0.00 N ATOM 266 CA PHE A 21 -7.897 1.300 -0.391 1.00 0.00 C ATOM 267 C PHE A 21 -9.331 0.863 -0.452 1.00 0.00 C ATOM 268 O PHE A 21 -9.845 0.329 0.528 1.00 0.00 O ATOM 269 CB PHE A 21 -7.041 0.034 -0.397 1.00 0.00 C ATOM 270 CG PHE A 21 -7.068 -0.738 -1.693 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.431 -0.260 -2.822 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.698 -1.971 -1.765 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.416 -0.995 -3.991 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.696 -2.702 -2.936 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.046 -2.219 -4.049 1.00 0.00 C ATOM 0 H PHE A 21 -7.836 1.561 1.680 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.620 1.926 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.010 0.308 -0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.378 -0.620 0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.939 0.701 -2.790 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.197 -2.365 -0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.909 -0.609 -4.863 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.205 -3.654 -2.979 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.030 -2.796 -4.962 1.00 0.00 H new ATOM 285 N LEU A 22 -9.918 1.000 -1.622 1.00 0.00 N ATOM 286 CA LEU A 22 -11.246 0.557 -1.910 1.00 0.00 C ATOM 287 C LEU A 22 -12.212 0.685 -0.735 1.00 0.00 C ATOM 288 O LEU A 22 -12.992 -0.221 -0.432 1.00 0.00 O ATOM 289 CB LEU A 22 -11.076 -0.851 -2.401 1.00 0.00 C ATOM 290 CG LEU A 22 -10.643 -0.953 -3.855 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.777 -0.575 -4.725 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.485 -0.047 -4.187 1.00 0.00 C ATOM 0 H LEU A 22 -9.459 1.440 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.722 1.190 -2.659 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.338 -1.355 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.018 -1.385 -2.275 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.327 -1.983 -4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.474 -0.646 -5.770 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.615 -1.248 -4.544 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.080 0.448 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.221 -0.164 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.767 0.989 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.628 -0.310 -3.567 1.00 0.00 H new ATOM 304 N GLY A 23 -12.169 1.855 -0.119 1.00 0.00 N ATOM 305 CA GLY A 23 -13.061 2.166 0.990 1.00 0.00 C ATOM 306 C GLY A 23 -12.545 1.843 2.394 1.00 0.00 C ATOM 307 O GLY A 23 -13.205 2.198 3.369 1.00 0.00 O ATOM 0 H GLY A 23 -11.526 2.607 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.297 3.229 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.996 1.626 0.838 1.00 0.00 H new ATOM 311 N ASN A 24 -11.409 1.168 2.536 1.00 0.00 N ATOM 312 CA ASN A 24 -10.909 0.833 3.866 1.00 0.00 C ATOM 313 C ASN A 24 -9.624 1.574 4.189 1.00 0.00 C ATOM 314 O ASN A 24 -8.782 1.758 3.320 1.00 0.00 O ATOM 315 CB ASN A 24 -10.643 -0.665 3.951 1.00 0.00 C ATOM 316 CG ASN A 24 -11.853 -1.486 3.579 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.849 -1.508 4.300 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.773 -2.171 2.449 1.00 0.00 N ATOM 0 H ASN A 24 -10.826 0.847 1.763 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.670 1.131 4.587 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.815 -0.922 3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.332 -0.919 4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.558 -2.747 2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.926 -2.123 1.882 1.00 0.00 H new ATOM 325 N LYS A 25 -9.460 1.984 5.440 1.00 0.00 N ATOM 326 CA LYS A 25 -8.271 2.665 5.865 1.00 0.00 C ATOM 327 C LYS A 25 -7.219 1.638 6.275 1.00 0.00 C ATOM 328 O LYS A 25 -7.512 0.721 7.045 1.00 0.00 O ATOM 329 CB LYS A 25 -8.626 3.554 7.035 1.00 0.00 C ATOM 330 CG LYS A 25 -9.688 4.583 6.701 1.00 0.00 C ATOM 331 CD LYS A 25 -10.020 5.434 7.907 1.00 0.00 C ATOM 332 CE LYS A 25 -8.860 6.346 8.276 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.117 7.114 9.521 1.00 0.00 N ATOM 0 H LYS A 25 -10.152 1.849 6.177 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.865 3.272 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.976 2.935 7.861 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.728 4.067 7.379 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.339 5.219 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.588 4.080 6.348 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.905 6.035 7.698 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.263 4.791 8.753 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.957 5.748 8.401 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.672 7.040 7.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.298 7.720 9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.963 7.706 9.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.270 6.454 10.310 1.00 0.00 H new ATOM 347 N TYR A 26 -6.010 1.765 5.748 1.00 0.00 N ATOM 348 CA TYR A 26 -4.955 0.824 6.052 1.00 0.00 C ATOM 349 C TYR A 26 -3.807 1.505 6.770 1.00 0.00 C ATOM 350 O TYR A 26 -3.163 2.408 6.237 1.00 0.00 O ATOM 351 CB TYR A 26 -4.466 0.178 4.770 1.00 0.00 C ATOM 352 CG TYR A 26 -5.547 -0.566 4.038 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.338 0.076 3.106 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.792 -1.903 4.291 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.336 -0.592 2.446 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.793 -2.580 3.627 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.565 -1.920 2.705 1.00 0.00 C ATOM 358 OH TYR A 26 -8.567 -2.587 2.039 1.00 0.00 O ATOM 0 H TYR A 26 -5.740 2.512 5.108 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.354 0.056 6.715 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.055 0.947 4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.653 -0.510 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.167 1.121 2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.190 -2.425 5.020 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.944 -0.072 1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.969 -3.626 3.832 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.595 -3.520 2.339 1.00 0.00 H new ATOM 368 N GLU A 27 -3.569 1.050 7.979 1.00 0.00 N ATOM 369 CA GLU A 27 -2.512 1.571 8.824 1.00 0.00 C ATOM 370 C GLU A 27 -1.260 0.728 8.662 1.00 0.00 C ATOM 371 O GLU A 27 -0.157 1.133 9.032 1.00 0.00 O ATOM 372 CB GLU A 27 -2.983 1.528 10.266 1.00 0.00 C ATOM 373 CG GLU A 27 -4.386 2.080 10.471 1.00 0.00 C ATOM 374 CD GLU A 27 -4.939 1.761 11.837 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.045 0.564 12.169 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.269 2.708 12.577 1.00 0.00 O ATOM 0 H GLU A 27 -4.108 0.299 8.411 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.279 2.597 8.540 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.954 0.497 10.617 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.286 2.095 10.883 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.371 3.161 10.332 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.049 1.670 9.709 1.00 0.00 H new ATOM 383 N SER A 28 -1.455 -0.449 8.104 1.00 0.00 N ATOM 384 CA SER A 28 -0.389 -1.383 7.859 1.00 0.00 C ATOM 385 C SER A 28 -0.487 -1.858 6.424 1.00 0.00 C ATOM 386 O SER A 28 -1.373 -1.417 5.686 1.00 0.00 O ATOM 387 CB SER A 28 -0.520 -2.563 8.816 1.00 0.00 C ATOM 388 OG SER A 28 -1.855 -3.050 8.853 1.00 0.00 O ATOM 0 H SER A 28 -2.372 -0.783 7.806 1.00 0.00 H new ATOM 0 HA SER A 28 0.578 -0.908 8.021 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.153 -3.362 8.506 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.213 -2.259 9.817 1.00 0.00 H new ATOM 0 HG SER A 28 -1.910 -3.807 9.473 1.00 0.00 H new ATOM 394 N CYS A 29 0.385 -2.766 6.020 1.00 0.00 N ATOM 395 CA CYS A 29 0.320 -3.284 4.674 1.00 0.00 C ATOM 396 C CYS A 29 -0.954 -4.090 4.516 1.00 0.00 C ATOM 397 O CYS A 29 -1.578 -4.496 5.496 1.00 0.00 O ATOM 398 CB CYS A 29 1.531 -4.147 4.345 1.00 0.00 C ATOM 399 SG CYS A 29 3.125 -3.277 4.495 1.00 0.00 S ATOM 0 H CYS A 29 1.133 -3.151 6.597 1.00 0.00 H new ATOM 0 HA CYS A 29 0.320 -2.444 3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.538 -5.013 5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.429 -4.525 3.328 1.00 0.00 H new ATOM 404 N THR A 30 -1.333 -4.308 3.286 1.00 0.00 N ATOM 405 CA THR A 30 -2.538 -5.048 2.980 1.00 0.00 C ATOM 406 C THR A 30 -2.290 -5.991 1.823 1.00 0.00 C ATOM 407 O THR A 30 -1.297 -5.873 1.111 1.00 0.00 O ATOM 408 CB THR A 30 -3.671 -4.082 2.600 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.880 -4.786 2.399 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.378 -3.301 1.333 1.00 0.00 C ATOM 0 H THR A 30 -0.821 -3.981 2.467 1.00 0.00 H new ATOM 0 HA THR A 30 -2.824 -5.619 3.864 1.00 0.00 H new ATOM 0 HB THR A 30 -3.757 -3.384 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.630 -4.249 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.213 -2.635 1.114 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.471 -2.712 1.470 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.239 -3.993 0.503 1.00 0.00 H new ATOM 418 N SER A 31 -3.221 -6.885 1.615 1.00 0.00 N ATOM 419 CA SER A 31 -3.158 -7.812 0.515 1.00 0.00 C ATOM 420 C SER A 31 -4.408 -7.604 -0.334 1.00 0.00 C ATOM 421 O SER A 31 -4.817 -8.463 -1.113 1.00 0.00 O ATOM 422 CB SER A 31 -3.035 -9.239 1.045 1.00 0.00 C ATOM 423 OG SER A 31 -3.971 -9.480 2.087 1.00 0.00 O ATOM 0 H SER A 31 -4.046 -6.991 2.205 1.00 0.00 H new ATOM 0 HA SER A 31 -2.280 -7.639 -0.107 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.200 -9.947 0.233 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.023 -9.407 1.414 1.00 0.00 H new ATOM 0 HG SER A 31 -3.873 -10.401 2.408 1.00 0.00 H new ATOM 429 N ALA A 32 -4.996 -6.416 -0.146 1.00 0.00 N ATOM 430 CA ALA A 32 -6.204 -5.989 -0.842 1.00 0.00 C ATOM 431 C ALA A 32 -6.000 -5.939 -2.345 1.00 0.00 C ATOM 432 O ALA A 32 -4.996 -5.429 -2.826 1.00 0.00 O ATOM 433 CB ALA A 32 -6.632 -4.614 -0.331 1.00 0.00 C ATOM 0 H ALA A 32 -4.636 -5.718 0.505 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.985 -6.721 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.535 -4.297 -0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.832 -4.669 0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.835 -3.893 -0.515 1.00 0.00 H new ATOM 439 N GLY A 33 -6.957 -6.475 -3.086 1.00 0.00 N ATOM 440 CA GLY A 33 -6.853 -6.481 -4.532 1.00 0.00 C ATOM 441 C GLY A 33 -5.874 -7.526 -5.030 1.00 0.00 C ATOM 442 O GLY A 33 -5.733 -7.735 -6.238 1.00 0.00 O ATOM 0 H GLY A 33 -7.803 -6.906 -2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.835 -6.670 -4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.537 -5.496 -4.876 1.00 0.00 H new ATOM 446 N ARG A 34 -5.185 -8.181 -4.100 1.00 0.00 N ATOM 447 CA ARG A 34 -4.214 -9.195 -4.455 1.00 0.00 C ATOM 448 C ARG A 34 -4.696 -10.584 -4.060 1.00 0.00 C ATOM 449 O ARG A 34 -5.203 -11.337 -4.894 1.00 0.00 O ATOM 450 CB ARG A 34 -2.864 -8.907 -3.786 1.00 0.00 C ATOM 451 CG ARG A 34 -2.240 -7.577 -4.179 1.00 0.00 C ATOM 452 CD ARG A 34 -0.721 -7.674 -4.198 1.00 0.00 C ATOM 453 NE ARG A 34 -0.260 -8.765 -5.047 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.273 -8.737 -6.374 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.696 -7.653 -7.010 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.138 -9.798 -7.057 1.00 0.00 N ATOM 0 H ARG A 34 -5.285 -8.023 -3.097 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.091 -9.167 -5.538 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.997 -8.927 -2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.169 -9.709 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.602 -7.278 -5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.550 -6.803 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.301 -6.733 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.353 -7.823 -3.183 1.00 0.00 H new ATOM 0 HE ARG A 34 0.096 -9.605 -4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.011 -6.841 -6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.706 -7.631 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.462 -10.629 -6.562 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.130 -9.782 -8.077 1.00 0.00 H new ATOM 500 N LYS A 38 1.781 -11.858 -2.191 1.00 0.00 N ATOM 501 CA LYS A 38 2.494 -10.645 -1.860 1.00 0.00 C ATOM 502 C LYS A 38 1.579 -9.575 -1.281 1.00 0.00 C ATOM 503 O LYS A 38 0.560 -9.235 -1.880 1.00 0.00 O ATOM 504 CB LYS A 38 3.120 -10.076 -3.124 1.00 0.00 C ATOM 505 CG LYS A 38 4.076 -11.013 -3.854 1.00 0.00 C ATOM 506 CD LYS A 38 3.390 -12.170 -4.567 1.00 0.00 C ATOM 507 CE LYS A 38 4.314 -12.786 -5.607 1.00 0.00 C ATOM 508 NZ LYS A 38 5.707 -12.901 -5.102 1.00 0.00 N ATOM 0 HA LYS A 38 3.244 -10.906 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.322 -9.792 -3.809 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.658 -9.164 -2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.645 -10.437 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.792 -11.415 -3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.096 -12.928 -3.841 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.477 -11.817 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.944 -13.773 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.303 -12.177 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.228 -13.594 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.177 -11.975 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.692 -13.214 -4.110 1.00 0.00 H new ATOM 522 N MET A 39 1.976 -8.994 -0.158 1.00 0.00 N ATOM 523 CA MET A 39 1.215 -7.915 0.431 1.00 0.00 C ATOM 524 C MET A 39 1.824 -6.597 -0.033 1.00 0.00 C ATOM 525 O MET A 39 3.000 -6.549 -0.393 1.00 0.00 O ATOM 526 CB MET A 39 1.196 -7.988 1.963 1.00 0.00 C ATOM 527 CG MET A 39 0.457 -9.191 2.545 1.00 0.00 C ATOM 528 SD MET A 39 1.365 -10.740 2.392 1.00 0.00 S ATOM 529 CE MET A 39 0.198 -11.883 3.132 1.00 0.00 C ATOM 0 H MET A 39 2.817 -9.254 0.357 1.00 0.00 H new ATOM 0 HA MET A 39 0.178 -7.995 0.105 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.225 -8.004 2.323 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.737 -7.078 2.349 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.249 -9.004 3.599 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.505 -9.293 2.044 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.614 -12.890 3.114 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.005 -11.589 4.164 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.735 -11.865 2.569 1.00 0.00 H new ATOM 539 N TRP A 40 1.031 -5.542 -0.054 1.00 0.00 N ATOM 540 CA TRP A 40 1.499 -4.238 -0.511 1.00 0.00 C ATOM 541 C TRP A 40 0.942 -3.111 0.368 1.00 0.00 C ATOM 542 O TRP A 40 0.445 -3.349 1.464 1.00 0.00 O ATOM 543 CB TRP A 40 1.045 -4.014 -1.962 1.00 0.00 C ATOM 544 CG TRP A 40 -0.446 -4.043 -2.099 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.276 -5.121 -1.977 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.292 -2.918 -2.318 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.576 -4.730 -2.132 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.612 -3.386 -2.336 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.060 -1.560 -2.506 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.693 -2.544 -2.526 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.134 -0.725 -2.696 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.435 -1.218 -2.701 1.00 0.00 C ATOM 0 H TRP A 40 0.055 -5.559 0.241 1.00 0.00 H new ATOM 0 HA TRP A 40 2.587 -4.223 -0.447 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.422 -3.054 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.482 -4.782 -2.600 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.952 -6.134 -1.786 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.388 -5.346 -2.100 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.053 -1.169 -2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.704 -2.924 -2.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.966 0.332 -2.844 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.258 -0.534 -2.847 1.00 0.00 H new ATOM 563 N CYS A 41 1.013 -1.890 -0.149 1.00 0.00 N ATOM 564 CA CYS A 41 0.504 -0.702 0.530 1.00 0.00 C ATOM 565 C CYS A 41 0.508 0.475 -0.443 1.00 0.00 C ATOM 566 O CYS A 41 1.253 0.469 -1.422 1.00 0.00 O ATOM 567 CB CYS A 41 1.323 -0.374 1.786 1.00 0.00 C ATOM 568 SG CYS A 41 3.117 -0.635 1.612 1.00 0.00 S ATOM 0 H CYS A 41 1.429 -1.694 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.517 -0.899 0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.145 0.666 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.959 -0.986 2.611 1.00 0.00 H new ATOM 573 N ALA A 42 -0.335 1.471 -0.199 1.00 0.00 N ATOM 574 CA ALA A 42 -0.411 2.625 -1.090 1.00 0.00 C ATOM 575 C ALA A 42 0.713 3.601 -0.828 1.00 0.00 C ATOM 576 O ALA A 42 1.223 3.692 0.286 1.00 0.00 O ATOM 577 CB ALA A 42 -1.742 3.338 -0.947 1.00 0.00 C ATOM 0 H ALA A 42 -0.970 1.505 0.599 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.316 2.248 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.771 4.193 -1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.551 2.651 -1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.862 3.682 0.080 1.00 0.00 H new ATOM 583 N THR A 43 1.077 4.339 -1.857 1.00 0.00 N ATOM 584 CA THR A 43 2.130 5.331 -1.750 1.00 0.00 C ATOM 585 C THR A 43 1.522 6.726 -1.643 1.00 0.00 C ATOM 586 O THR A 43 2.224 7.738 -1.635 1.00 0.00 O ATOM 587 CB THR A 43 3.067 5.195 -2.944 1.00 0.00 C ATOM 588 OG1 THR A 43 2.372 5.390 -4.166 1.00 0.00 O ATOM 589 CG2 THR A 43 3.702 3.823 -2.990 1.00 0.00 C ATOM 0 H THR A 43 0.656 4.270 -2.784 1.00 0.00 H new ATOM 0 HA THR A 43 2.716 5.169 -0.845 1.00 0.00 H new ATOM 0 HB THR A 43 3.835 5.959 -2.823 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.997 5.299 -4.916 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.365 3.758 -3.853 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.276 3.657 -2.078 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.924 3.064 -3.072 1.00 0.00 H new ATOM 597 N THR A 44 0.202 6.750 -1.524 1.00 0.00 N ATOM 598 CA THR A 44 -0.554 7.978 -1.374 1.00 0.00 C ATOM 599 C THR A 44 -1.507 7.812 -0.198 1.00 0.00 C ATOM 600 O THR A 44 -1.924 6.690 0.102 1.00 0.00 O ATOM 601 CB THR A 44 -1.332 8.298 -2.658 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.174 7.213 -3.024 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.447 8.598 -3.846 1.00 0.00 C ATOM 0 H THR A 44 -0.376 5.909 -1.529 1.00 0.00 H new ATOM 0 HA THR A 44 0.126 8.809 -1.188 1.00 0.00 H new ATOM 0 HB THR A 44 -1.909 9.191 -2.419 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.112 7.491 -2.963 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.067 8.815 -4.716 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.180 9.461 -3.624 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.185 7.735 -4.056 1.00 0.00 H new ATOM 611 N ALA A 45 -1.835 8.910 0.480 1.00 0.00 N ATOM 612 CA ALA A 45 -2.735 8.849 1.631 1.00 0.00 C ATOM 613 C ALA A 45 -4.079 8.250 1.241 1.00 0.00 C ATOM 614 O ALA A 45 -4.690 7.513 2.011 1.00 0.00 O ATOM 615 CB ALA A 45 -2.925 10.225 2.251 1.00 0.00 C ATOM 0 H ALA A 45 -1.495 9.845 0.256 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.275 8.201 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.599 10.150 3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.961 10.611 2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.352 10.902 1.511 1.00 0.00 H new ATOM 621 N ASN A 46 -4.525 8.543 0.031 1.00 0.00 N ATOM 622 CA ASN A 46 -5.776 8.006 -0.469 1.00 0.00 C ATOM 623 C ASN A 46 -5.505 7.284 -1.783 1.00 0.00 C ATOM 624 O ASN A 46 -5.173 7.913 -2.789 1.00 0.00 O ATOM 625 CB ASN A 46 -6.811 9.119 -0.664 1.00 0.00 C ATOM 626 CG ASN A 46 -8.189 8.574 -0.965 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.415 7.973 -2.009 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.115 8.768 -0.038 1.00 0.00 N ATOM 0 H ASN A 46 -4.036 9.153 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.187 7.305 0.257 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.854 9.734 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.493 9.769 -1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.060 8.411 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.883 9.274 0.817 1.00 0.00 H new ATOM 635 N TYR A 47 -5.612 5.960 -1.756 1.00 0.00 N ATOM 636 CA TYR A 47 -5.351 5.133 -2.934 1.00 0.00 C ATOM 637 C TYR A 47 -6.496 5.213 -3.931 1.00 0.00 C ATOM 638 O TYR A 47 -6.275 5.168 -5.133 1.00 0.00 O ATOM 639 CB TYR A 47 -5.117 3.679 -2.515 1.00 0.00 C ATOM 640 CG TYR A 47 -4.638 2.773 -3.629 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.512 2.249 -4.575 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.302 2.437 -3.727 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.057 1.414 -5.579 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.845 1.608 -4.725 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.724 1.097 -5.647 1.00 0.00 C ATOM 646 OH TYR A 47 -3.269 0.266 -6.643 1.00 0.00 O ATOM 0 H TYR A 47 -5.880 5.431 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.454 5.515 -3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.384 3.660 -1.708 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.046 3.277 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.562 2.498 -4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.602 2.833 -3.006 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.748 1.013 -6.306 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.796 1.359 -4.783 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.306 0.401 -6.767 1.00 0.00 H new ATOM 656 N ASP A 48 -7.720 5.329 -3.426 1.00 0.00 N ATOM 657 CA ASP A 48 -8.905 5.419 -4.281 1.00 0.00 C ATOM 658 C ASP A 48 -8.750 6.520 -5.333 1.00 0.00 C ATOM 659 O ASP A 48 -9.268 6.410 -6.443 1.00 0.00 O ATOM 660 CB ASP A 48 -10.150 5.696 -3.434 1.00 0.00 C ATOM 661 CG ASP A 48 -10.716 4.453 -2.778 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.138 3.540 -3.514 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.759 4.397 -1.533 1.00 0.00 O ATOM 0 H ASP A 48 -7.921 5.363 -2.426 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.016 4.463 -4.794 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.902 6.425 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.917 6.147 -4.064 1.00 0.00 H new ATOM 668 N ASP A 49 -8.043 7.582 -4.964 1.00 0.00 N ATOM 669 CA ASP A 49 -7.824 8.723 -5.848 1.00 0.00 C ATOM 670 C ASP A 49 -6.664 8.530 -6.829 1.00 0.00 C ATOM 671 O ASP A 49 -6.833 8.679 -8.039 1.00 0.00 O ATOM 672 CB ASP A 49 -7.539 9.974 -5.017 1.00 0.00 C ATOM 673 CG ASP A 49 -8.779 10.569 -4.395 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.888 10.096 -4.707 1.00 0.00 O ATOM 675 OD2 ASP A 49 -8.643 11.528 -3.609 1.00 0.00 O ATOM 0 H ASP A 49 -7.606 7.677 -4.047 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.738 8.826 -6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.829 9.725 -4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.063 10.723 -5.650 1.00 0.00 H new ATOM 680 N ASP A 50 -5.466 8.292 -6.297 1.00 0.00 N ATOM 681 CA ASP A 50 -4.264 8.185 -7.134 1.00 0.00 C ATOM 682 C ASP A 50 -3.927 6.774 -7.609 1.00 0.00 C ATOM 683 O ASP A 50 -3.194 6.625 -8.586 1.00 0.00 O ATOM 684 CB ASP A 50 -3.056 8.764 -6.398 1.00 0.00 C ATOM 685 CG ASP A 50 -3.111 10.270 -6.306 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.333 10.914 -7.350 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.915 10.813 -5.202 1.00 0.00 O ATOM 0 H ASP A 50 -5.298 8.170 -5.298 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.498 8.758 -8.031 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.008 8.342 -5.394 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.142 8.466 -6.913 1.00 0.00 H new ATOM 692 N ARG A 51 -4.454 5.758 -6.941 1.00 0.00 N ATOM 693 CA ARG A 51 -4.211 4.365 -7.295 1.00 0.00 C ATOM 694 C ARG A 51 -2.744 4.041 -7.559 1.00 0.00 C ATOM 695 O ARG A 51 -2.412 3.304 -8.489 1.00 0.00 O ATOM 696 CB ARG A 51 -5.084 3.983 -8.463 1.00 0.00 C ATOM 697 CG ARG A 51 -6.536 4.216 -8.137 1.00 0.00 C ATOM 698 CD ARG A 51 -7.420 3.109 -8.654 1.00 0.00 C ATOM 699 NE ARG A 51 -7.671 3.218 -10.099 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.890 2.698 -11.057 1.00 0.00 C ATOM 701 NH1 ARG A 51 -5.873 1.909 -10.740 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.159 2.947 -12.334 1.00 0.00 N ATOM 0 H ARG A 51 -5.066 5.876 -6.133 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.477 3.762 -6.427 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.804 4.567 -9.340 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.926 2.934 -8.715 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.655 4.300 -7.057 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.856 5.165 -8.567 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.954 2.147 -8.441 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.370 3.128 -8.121 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.503 3.728 -10.395 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.680 1.694 -9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.283 1.517 -11.474 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.957 3.532 -12.582 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.568 2.553 -13.066 1.00 0.00 H new ATOM 716 N LYS A 52 -1.878 4.552 -6.702 1.00 0.00 N ATOM 717 CA LYS A 52 -0.458 4.284 -6.794 1.00 0.00 C ATOM 718 C LYS A 52 -0.074 3.411 -5.622 1.00 0.00 C ATOM 719 O LYS A 52 -0.392 3.720 -4.471 1.00 0.00 O ATOM 720 CB LYS A 52 0.336 5.584 -6.841 1.00 0.00 C ATOM 721 CG LYS A 52 0.235 6.266 -8.196 1.00 0.00 C ATOM 722 CD LYS A 52 -0.020 7.762 -8.081 1.00 0.00 C ATOM 723 CE LYS A 52 1.182 8.509 -7.524 1.00 0.00 C ATOM 724 NZ LYS A 52 1.015 9.984 -7.636 1.00 0.00 N ATOM 0 H LYS A 52 -2.140 5.161 -5.927 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.223 3.757 -7.719 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.029 6.260 -6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.382 5.378 -6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.158 6.100 -8.752 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.570 5.807 -8.770 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.271 8.162 -9.063 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.882 7.933 -7.437 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.326 8.238 -6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.081 8.203 -8.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.854 10.459 -7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.902 10.246 -8.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.172 10.279 -7.104 1.00 0.00 H new ATOM 738 N TRP A 53 0.513 2.275 -5.928 1.00 0.00 N ATOM 739 CA TRP A 53 0.824 1.298 -4.911 1.00 0.00 C ATOM 740 C TRP A 53 2.245 0.770 -4.978 1.00 0.00 C ATOM 741 O TRP A 53 2.993 1.039 -5.918 1.00 0.00 O ATOM 742 CB TRP A 53 -0.164 0.155 -5.073 1.00 0.00 C ATOM 743 CG TRP A 53 -0.035 -0.577 -6.367 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.246 -0.124 -7.639 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.351 -1.917 -6.478 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.007 -1.135 -8.537 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.373 -2.254 -7.839 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.683 -2.850 -5.532 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.723 -3.527 -8.273 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.031 -4.115 -5.948 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.051 -4.447 -7.314 1.00 0.00 C ATOM 0 H TRP A 53 0.784 2.006 -6.874 1.00 0.00 H new ATOM 0 HA TRP A 53 0.743 1.781 -3.937 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.027 -0.550 -4.253 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.177 0.549 -4.989 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.563 0.875 -7.899 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.066 -1.063 -9.552 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.672 -2.598 -4.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.736 -3.780 -9.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.292 -4.863 -5.215 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.330 -5.447 -7.612 1.00 0.00 H new ATOM 762 N GLY A 54 2.572 -0.006 -3.956 1.00 0.00 N ATOM 763 CA GLY A 54 3.871 -0.630 -3.828 1.00 0.00 C ATOM 764 C GLY A 54 3.806 -1.781 -2.841 1.00 0.00 C ATOM 765 O GLY A 54 3.052 -1.722 -1.878 1.00 0.00 O ATOM 0 H GLY A 54 1.935 -0.219 -3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.205 -0.993 -4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.604 0.104 -3.493 1.00 0.00 H new ATOM 769 N PHE A 55 4.575 -2.831 -3.080 1.00 0.00 N ATOM 770 CA PHE A 55 4.588 -4.000 -2.209 1.00 0.00 C ATOM 771 C PHE A 55 5.158 -3.689 -0.833 1.00 0.00 C ATOM 772 O PHE A 55 5.896 -2.722 -0.647 1.00 0.00 O ATOM 773 CB PHE A 55 5.426 -5.111 -2.834 1.00 0.00 C ATOM 774 CG PHE A 55 4.726 -5.936 -3.867 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.381 -5.768 -4.134 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.431 -6.901 -4.565 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.748 -6.549 -5.085 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.806 -7.684 -5.515 1.00 0.00 C ATOM 779 CZ PHE A 55 3.462 -7.510 -5.776 1.00 0.00 C ATOM 0 H PHE A 55 5.206 -2.899 -3.879 1.00 0.00 H new ATOM 0 HA PHE A 55 3.551 -4.315 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.311 -4.665 -3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.774 -5.772 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.818 -5.020 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.483 -7.043 -4.364 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.697 -6.408 -5.287 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.369 -8.432 -6.054 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.970 -8.122 -6.517 1.00 0.00 H new ATOM 789 N CYS A 56 4.838 -4.558 0.113 1.00 0.00 N ATOM 790 CA CYS A 56 5.328 -4.447 1.473 1.00 0.00 C ATOM 791 C CYS A 56 6.704 -5.105 1.512 1.00 0.00 C ATOM 792 O CYS A 56 6.958 -6.018 0.725 1.00 0.00 O ATOM 793 CB CYS A 56 4.350 -5.153 2.425 1.00 0.00 C ATOM 794 SG CYS A 56 4.526 -4.715 4.188 1.00 0.00 S ATOM 0 H CYS A 56 4.229 -5.361 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 56 5.406 -3.406 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.332 -4.923 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.480 -6.230 2.320 1.00 0.00 H new