USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 330 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 Single : A 7 THR OG1 : rot -25:sc= 0.252 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.483 USER MOD Single : A 18 GLN : amide:sc= -0.391 K(o=-0.39,f=-3.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.381 K(o=-0.38,f=-2.6!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -64:sc= 1.26 USER MOD Single : A 61 TYR OH : rot 180:sc= 0.0139 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.697 5.811 5.111 1.00 25.00 N ATOM 99 CA THR A 7 11.861 5.938 5.976 1.00 25.00 C ATOM 100 C THR A 7 11.818 7.285 6.669 1.00 25.00 C ATOM 101 O THR A 7 11.468 8.301 6.070 1.00 25.00 O ATOM 102 CB THR A 7 13.185 5.826 5.200 1.00 25.00 C ATOM 103 OG1 THR A 7 13.110 6.602 3.999 1.00 25.00 O ATOM 104 CG2 THR A 7 13.473 4.388 4.818 1.00 25.00 C ATOM 0 HA THR A 7 11.825 5.120 6.696 1.00 25.00 H new ATOM 0 HB THR A 7 13.982 6.194 5.846 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.173 6.692 3.726 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.414 4.338 4.271 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.545 3.779 5.719 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.667 4.010 4.189 1.00 25.00 H new ATOM 112 N LEU A 8 12.150 7.276 7.948 1.00 25.00 N ATOM 113 CA LEU A 8 12.097 8.462 8.789 1.00 25.00 C ATOM 114 C LEU A 8 13.296 8.523 9.680 1.00 25.00 C ATOM 115 O LEU A 8 13.805 7.508 10.125 1.00 25.00 O ATOM 116 CB LEU A 8 10.906 8.399 9.717 1.00 25.00 C ATOM 117 CG LEU A 8 9.527 8.379 9.101 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.456 8.169 10.100 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.263 9.679 8.331 1.00 25.00 C ATOM 0 H LEU A 8 12.467 6.439 8.437 1.00 25.00 H new ATOM 0 HA LEU A 8 12.044 9.323 8.122 1.00 25.00 H new ATOM 0 HB2 LEU A 8 11.010 7.506 10.333 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.960 9.257 10.388 1.00 25.00 H new ATOM 0 HG LEU A 8 9.507 7.531 8.416 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.488 8.164 9.600 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.610 7.214 10.603 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.481 8.974 10.834 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.265 9.647 7.894 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.333 10.526 9.013 1.00 25.00 H new ATOM 0 HD23 LEU A 8 10.003 9.789 7.538 1.00 25.00 H new ATOM 131 N CYS A 9 13.679 9.731 10.027 1.00 25.00 N ATOM 132 CA CYS A 9 14.788 9.930 10.947 1.00 25.00 C ATOM 133 C CYS A 9 14.669 11.297 11.598 1.00 25.00 C ATOM 134 O CYS A 9 14.003 12.188 11.063 1.00 25.00 O ATOM 135 CB CYS A 9 16.115 9.812 10.192 1.00 25.00 C ATOM 136 SG CYS A 9 17.398 8.895 11.112 1.00 25.00 S ATOM 0 H CYS A 9 13.244 10.590 9.691 1.00 25.00 H new ATOM 0 HA CYS A 9 14.759 9.165 11.723 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.938 9.315 9.238 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.486 10.812 9.967 1.00 25.00 H new ATOM 141 N GLY A 10 15.300 11.465 12.752 1.00 25.00 N ATOM 142 CA GLY A 10 15.270 12.745 13.439 1.00 25.00 C ATOM 143 C GLY A 10 13.860 13.209 13.752 1.00 25.00 C ATOM 144 O GLY A 10 12.998 12.421 14.146 1.00 25.00 O ATOM 0 H GLY A 10 15.834 10.737 13.227 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.837 12.668 14.367 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.767 13.495 12.823 1.00 25.00 H new ATOM 148 N GLY A 11 13.616 14.494 13.535 1.00 25.00 N ATOM 149 CA GLY A 11 12.307 15.073 13.798 1.00 25.00 C ATOM 150 C GLY A 11 11.189 14.526 12.928 1.00 25.00 C ATOM 151 O GLY A 11 10.041 14.556 13.333 1.00 25.00 O ATOM 0 H GLY A 11 14.307 15.154 13.178 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.052 14.903 14.844 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.366 16.152 13.656 1.00 25.00 H new ATOM 155 N GLU A 12 11.504 13.991 11.756 1.00 25.00 N ATOM 156 CA GLU A 12 10.461 13.430 10.891 1.00 25.00 C ATOM 157 C GLU A 12 9.871 12.182 11.536 1.00 25.00 C ATOM 158 O GLU A 12 8.673 11.914 11.434 1.00 25.00 O ATOM 159 CB GLU A 12 11.027 13.070 9.510 1.00 25.00 C ATOM 160 CG GLU A 12 11.494 14.268 8.682 1.00 25.00 C ATOM 161 CD GLU A 12 10.347 15.066 8.124 1.00 25.00 C ATOM 162 OE1 GLU A 12 9.567 15.676 8.794 1.00 25.00 O ATOM 163 OE2 GLU A 12 10.284 15.043 6.842 1.00 25.00 O ATOM 0 H GLU A 12 12.451 13.931 11.383 1.00 25.00 H new ATOM 0 HA GLU A 12 9.684 14.183 10.763 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.866 12.387 9.642 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.264 12.532 8.948 1.00 25.00 H new ATOM 0 HG2 GLU A 12 12.114 14.915 9.303 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.121 13.917 7.862 1.00 25.00 H new ATOM 170 N LEU A 13 10.716 11.430 12.227 1.00 25.00 N ATOM 171 CA LEU A 13 10.262 10.223 12.901 1.00 25.00 C ATOM 172 C LEU A 13 9.417 10.620 14.102 1.00 25.00 C ATOM 173 O LEU A 13 8.356 10.057 14.336 1.00 25.00 O ATOM 174 CB LEU A 13 11.466 9.364 13.314 1.00 25.00 C ATOM 175 CG LEU A 13 11.189 7.955 13.870 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.093 7.191 13.109 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.496 7.165 13.830 1.00 25.00 C ATOM 0 H LEU A 13 11.710 11.632 12.335 1.00 25.00 H new ATOM 0 HA LEU A 13 9.651 9.622 12.228 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.116 9.259 12.445 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.028 9.916 14.067 1.00 25.00 H new ATOM 0 HG LEU A 13 10.817 8.069 14.888 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.955 6.208 13.559 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.158 7.748 13.161 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.388 7.074 12.066 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.326 6.161 14.219 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.851 7.100 12.801 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.245 7.669 14.441 1.00 25.00 H new ATOM 189 N VAL A 14 9.868 11.641 14.818 1.00 25.00 N ATOM 190 CA VAL A 14 9.135 12.171 15.972 1.00 25.00 C ATOM 191 C VAL A 14 7.756 12.668 15.556 1.00 25.00 C ATOM 192 O VAL A 14 6.774 12.327 16.187 1.00 25.00 O ATOM 193 CB VAL A 14 9.939 13.327 16.646 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.089 14.093 17.685 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.207 12.753 17.300 1.00 25.00 C ATOM 0 H VAL A 14 10.744 12.125 14.622 1.00 25.00 H new ATOM 0 HA VAL A 14 9.009 11.363 16.692 1.00 25.00 H new ATOM 0 HB VAL A 14 10.218 14.044 15.874 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.687 14.888 18.129 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.217 14.526 17.194 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.762 13.406 18.465 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.770 13.559 17.771 1.00 25.00 H new ATOM 0 HG22 VAL A 14 10.926 12.017 18.054 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.825 12.276 16.539 1.00 25.00 H new ATOM 205 N ASP A 15 7.682 13.415 14.464 1.00 25.00 N ATOM 206 CA ASP A 15 6.405 13.939 13.966 1.00 25.00 C ATOM 207 C ASP A 15 5.414 12.809 13.695 1.00 25.00 C ATOM 208 O ASP A 15 4.250 12.878 14.061 1.00 25.00 O ATOM 209 CB ASP A 15 6.647 14.728 12.674 1.00 25.00 C ATOM 210 CG ASP A 15 5.416 15.438 12.189 1.00 25.00 C ATOM 211 OD1 ASP A 15 4.537 15.807 12.903 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.408 15.630 10.906 1.00 25.00 O ATOM 0 H ASP A 15 8.491 13.676 13.900 1.00 25.00 H new ATOM 0 HA ASP A 15 5.980 14.591 14.729 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.440 15.457 12.842 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.998 14.048 11.898 1.00 25.00 H new ATOM 217 N THR A 16 5.891 11.740 13.082 1.00 25.00 N ATOM 218 CA THR A 16 5.024 10.605 12.780 1.00 25.00 C ATOM 219 C THR A 16 4.594 9.869 14.053 1.00 25.00 C ATOM 220 O THR A 16 3.445 9.461 14.189 1.00 25.00 O ATOM 221 CB THR A 16 5.733 9.642 11.836 1.00 25.00 C ATOM 222 OG1 THR A 16 6.204 10.374 10.699 1.00 25.00 O ATOM 223 CG2 THR A 16 4.800 8.563 11.351 1.00 25.00 C ATOM 0 H THR A 16 6.861 11.630 12.785 1.00 25.00 H new ATOM 0 HA THR A 16 4.126 10.991 12.298 1.00 25.00 H new ATOM 0 HB THR A 16 6.557 9.176 12.377 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.009 10.877 10.944 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.337 7.893 10.680 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.423 7.998 12.203 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.964 9.017 10.819 1.00 25.00 H new ATOM 231 N LEU A 17 5.500 9.732 15.008 1.00 25.00 N ATOM 232 CA LEU A 17 5.164 9.104 16.287 1.00 25.00 C ATOM 233 C LEU A 17 4.141 9.948 17.056 1.00 25.00 C ATOM 234 O LEU A 17 3.220 9.408 17.660 1.00 25.00 O ATOM 235 CB LEU A 17 6.429 8.892 17.118 1.00 25.00 C ATOM 236 CG LEU A 17 7.286 7.703 16.650 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.749 7.941 16.915 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.848 6.410 17.344 1.00 25.00 C ATOM 0 H LEU A 17 6.468 10.043 14.928 1.00 25.00 H new ATOM 0 HA LEU A 17 4.713 8.132 16.088 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.032 9.799 17.083 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.147 8.737 18.159 1.00 25.00 H new ATOM 0 HG LEU A 17 7.138 7.603 15.575 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.325 7.082 16.572 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.075 8.833 16.380 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.907 8.081 17.984 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.468 5.583 16.998 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.960 6.520 18.423 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.804 6.205 17.106 1.00 25.00 H new ATOM 250 N GLN A 18 4.261 11.266 16.969 1.00 25.00 N ATOM 251 CA GLN A 18 3.299 12.179 17.590 1.00 25.00 C ATOM 252 C GLN A 18 1.934 12.084 16.911 1.00 25.00 C ATOM 253 O GLN A 18 0.922 12.403 17.510 1.00 25.00 O ATOM 254 CB GLN A 18 3.796 13.627 17.501 1.00 25.00 C ATOM 255 CG GLN A 18 4.971 13.919 18.411 1.00 25.00 C ATOM 256 CD GLN A 18 5.608 15.260 18.135 1.00 25.00 C ATOM 257 OE1 GLN A 18 6.069 15.529 17.039 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.681 16.087 19.137 1.00 25.00 N ATOM 0 H GLN A 18 5.019 11.733 16.472 1.00 25.00 H new ATOM 0 HA GLN A 18 3.200 11.887 18.636 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.082 13.842 16.471 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.976 14.300 17.752 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.638 13.887 19.448 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.719 13.135 18.293 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.284 15.829 20.041 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.135 16.993 19.019 1.00 25.00 H new ATOM 267 N PHE A 19 1.898 11.631 15.669 1.00 25.00 N ATOM 268 CA PHE A 19 0.629 11.429 14.979 1.00 25.00 C ATOM 269 C PHE A 19 -0.045 10.126 15.419 1.00 25.00 C ATOM 270 O PHE A 19 -1.195 10.135 15.841 1.00 25.00 O ATOM 271 CB PHE A 19 0.835 11.427 13.461 1.00 25.00 C ATOM 272 CG PHE A 19 -0.439 11.237 12.684 1.00 25.00 C ATOM 273 CD1 PHE A 19 -1.318 12.316 12.480 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.774 9.973 12.162 1.00 25.00 C ATOM 275 CE1 PHE A 19 -2.526 12.139 11.758 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.978 9.782 11.440 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.856 10.868 11.238 1.00 25.00 C ATOM 0 H PHE A 19 2.724 11.397 15.119 1.00 25.00 H new ATOM 0 HA PHE A 19 -0.027 12.258 15.247 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.296 12.369 13.163 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.534 10.633 13.198 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -1.071 13.289 12.877 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.105 9.139 12.314 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -3.193 12.975 11.606 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.223 8.807 11.045 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.775 10.728 10.689 1.00 25.00 H new ATOM 287 N VAL A 20 0.657 9.001 15.310 1.00 25.00 N ATOM 288 CA VAL A 20 0.037 7.692 15.585 1.00 25.00 C ATOM 289 C VAL A 20 -0.292 7.480 17.073 1.00 25.00 C ATOM 290 O VAL A 20 -1.216 6.746 17.408 1.00 25.00 O ATOM 291 CB VAL A 20 0.915 6.505 15.081 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.315 6.712 13.624 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.136 6.330 15.923 1.00 25.00 C ATOM 0 H VAL A 20 1.639 8.960 15.038 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.900 7.705 15.028 1.00 25.00 H new ATOM 0 HB VAL A 20 0.314 5.599 15.161 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.927 5.873 13.292 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.419 6.775 13.006 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.885 7.636 13.531 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.724 5.494 15.543 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.735 7.240 15.889 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.842 6.128 16.953 1.00 25.00 H new ATOM 303 N CYS A 21 0.477 8.110 17.956 1.00 25.00 N ATOM 304 CA CYS A 21 0.288 7.955 19.408 1.00 25.00 C ATOM 305 C CYS A 21 -0.381 9.174 20.023 1.00 25.00 C ATOM 306 O CYS A 21 -0.708 9.196 21.216 1.00 25.00 O ATOM 307 CB CYS A 21 1.645 7.786 20.101 1.00 25.00 C ATOM 308 SG CYS A 21 2.647 6.407 19.471 1.00 25.00 S ATOM 0 H CYS A 21 1.240 8.735 17.698 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.343 7.078 19.551 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.212 8.710 19.991 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.478 7.639 21.168 1.00 25.00 H new ATOM 313 N GLY A 22 -0.491 10.228 19.236 1.00 25.00 N ATOM 314 CA GLY A 22 -0.898 11.505 19.774 1.00 25.00 C ATOM 315 C GLY A 22 0.288 12.114 20.507 1.00 25.00 C ATOM 316 O GLY A 22 1.359 11.515 20.624 1.00 25.00 O ATOM 0 H GLY A 22 -0.306 10.223 18.233 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.230 12.166 18.973 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.741 11.380 20.454 1.00 25.00 H new ATOM 320 N ASP A 23 0.077 13.290 21.070 1.00 25.00 N ATOM 321 CA ASP A 23 1.106 13.996 21.848 1.00 25.00 C ATOM 322 C ASP A 23 1.386 13.318 23.203 1.00 25.00 C ATOM 323 O ASP A 23 2.054 13.861 24.068 1.00 25.00 O ATOM 324 CB ASP A 23 0.691 15.449 22.062 1.00 25.00 C ATOM 325 CG ASP A 23 1.854 16.326 22.493 1.00 25.00 C ATOM 326 OD1 ASP A 23 2.963 16.186 21.924 1.00 25.00 O ATOM 327 OD2 ASP A 23 1.651 17.148 23.412 1.00 25.00 O ATOM 0 H ASP A 23 -0.809 13.791 21.007 1.00 25.00 H new ATOM 0 HA ASP A 23 2.031 13.959 21.273 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.266 15.842 21.139 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -0.093 15.493 22.818 1.00 25.00 H new ATOM 332 N ARG A 24 0.742 12.185 23.444 1.00 25.00 N ATOM 333 CA ARG A 24 0.819 11.500 24.741 1.00 25.00 C ATOM 334 C ARG A 24 2.160 10.826 24.970 1.00 25.00 C ATOM 335 O ARG A 24 2.468 10.402 26.081 1.00 25.00 O ATOM 336 CB ARG A 24 -0.314 10.478 24.843 1.00 25.00 C ATOM 337 CG ARG A 24 -1.713 11.051 24.548 1.00 25.00 C ATOM 338 CD ARG A 24 -2.163 12.164 25.536 1.00 25.00 C ATOM 339 NE ARG A 24 -1.488 13.454 25.279 1.00 25.00 N ATOM 340 CZ ARG A 24 -1.695 14.589 25.934 1.00 25.00 C ATOM 341 NH1 ARG A 24 -2.583 14.689 26.894 1.00 25.00 N ATOM 342 NH2 ARG A 24 -0.990 15.641 25.619 1.00 25.00 N ATOM 0 H ARG A 24 0.154 11.712 22.757 1.00 25.00 H new ATOM 0 HA ARG A 24 0.714 12.256 25.520 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.115 9.662 24.149 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.313 10.051 25.846 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -1.723 11.453 23.535 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.440 10.239 24.576 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.242 12.300 25.459 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -1.954 11.845 26.557 1.00 25.00 H new ATOM 0 HE ARG A 24 -0.798 13.473 24.528 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -3.141 13.878 27.159 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -2.715 15.578 27.376 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -0.291 15.584 24.878 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -1.138 16.521 26.114 1.00 25.00 H new ATOM 356 N GLY A 25 2.977 10.794 23.935 1.00 25.00 N ATOM 357 CA GLY A 25 4.324 10.281 24.063 1.00 25.00 C ATOM 358 C GLY A 25 4.488 8.892 23.499 1.00 25.00 C ATOM 359 O GLY A 25 3.533 8.142 23.289 1.00 25.00 O ATOM 0 H GLY A 25 2.731 11.117 22.999 1.00 25.00 H new ATOM 0 HA2 GLY A 25 5.013 10.956 23.555 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.604 10.274 25.116 1.00 25.00 H new ATOM 363 N PHE A 26 5.736 8.560 23.235 1.00 25.00 N ATOM 364 CA PHE A 26 6.098 7.316 22.589 1.00 25.00 C ATOM 365 C PHE A 26 7.474 6.943 23.089 1.00 25.00 C ATOM 366 O PHE A 26 8.177 7.761 23.685 1.00 25.00 O ATOM 367 CB PHE A 26 6.124 7.528 21.079 1.00 25.00 C ATOM 368 CG PHE A 26 6.806 8.800 20.683 1.00 25.00 C ATOM 369 CD1 PHE A 26 6.055 9.982 20.522 1.00 25.00 C ATOM 370 CD2 PHE A 26 8.199 8.844 20.498 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.686 11.191 20.201 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.839 10.059 20.166 1.00 25.00 C ATOM 373 CZ PHE A 26 8.077 11.233 20.025 1.00 25.00 C ATOM 0 H PHE A 26 6.534 9.152 23.465 1.00 25.00 H new ATOM 0 HA PHE A 26 5.384 6.524 22.813 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.632 6.687 20.607 1.00 25.00 H new ATOM 0 HB3 PHE A 26 5.102 7.536 20.700 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.983 9.955 20.647 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.784 7.943 20.610 1.00 25.00 H new ATOM 0 HE1 PHE A 26 6.101 12.092 20.089 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.909 10.086 20.021 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.563 12.166 19.781 1.00 25.00 H new ATOM 383 N TYR A 27 7.857 5.711 22.843 1.00 25.00 N ATOM 384 CA TYR A 27 9.164 5.215 23.205 1.00 25.00 C ATOM 385 C TYR A 27 9.990 5.245 21.926 1.00 25.00 C ATOM 386 O TYR A 27 9.506 4.873 20.875 1.00 25.00 O ATOM 387 CB TYR A 27 9.061 3.760 23.669 1.00 25.00 C ATOM 388 CG TYR A 27 8.349 3.478 24.999 1.00 25.00 C ATOM 389 CD1 TYR A 27 7.691 4.485 25.761 1.00 25.00 C ATOM 390 CD2 TYR A 27 8.338 2.162 25.506 1.00 25.00 C ATOM 391 CE1 TYR A 27 7.086 4.164 27.012 1.00 25.00 C ATOM 392 CE2 TYR A 27 7.728 1.850 26.743 1.00 25.00 C ATOM 393 CZ TYR A 27 7.116 2.856 27.488 1.00 25.00 C ATOM 394 OH TYR A 27 6.528 2.564 28.691 1.00 25.00 O ATOM 0 H TYR A 27 7.265 5.020 22.382 1.00 25.00 H new ATOM 0 HA TYR A 27 9.601 5.812 24.005 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.549 3.196 22.890 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.072 3.359 23.740 1.00 25.00 H new ATOM 0 HD1 TYR A 27 7.650 5.498 25.389 1.00 25.00 H new ATOM 0 HD2 TYR A 27 8.807 1.374 24.936 1.00 25.00 H new ATOM 0 HE1 TYR A 27 6.604 4.937 27.591 1.00 25.00 H new ATOM 0 HE2 TYR A 27 7.736 0.834 27.110 1.00 25.00 H new ATOM 0 HH TYR A 27 6.633 1.609 28.883 1.00 25.00 H new ATOM 404 N PHE A 28 11.257 5.612 22.010 1.00 25.00 N ATOM 405 CA PHE A 28 12.128 5.538 20.831 1.00 25.00 C ATOM 406 C PHE A 28 12.916 4.251 20.881 1.00 25.00 C ATOM 407 O PHE A 28 13.462 3.782 19.890 1.00 25.00 O ATOM 408 CB PHE A 28 13.121 6.700 20.809 1.00 25.00 C ATOM 409 CG PHE A 28 13.078 7.500 19.536 1.00 25.00 C ATOM 410 CD1 PHE A 28 14.136 7.431 18.609 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.969 8.314 19.246 1.00 25.00 C ATOM 412 CE1 PHE A 28 14.093 8.180 17.404 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.915 9.065 18.044 1.00 25.00 C ATOM 414 CZ PHE A 28 12.981 9.001 17.127 1.00 25.00 C ATOM 0 H PHE A 28 11.706 5.958 22.858 1.00 25.00 H new ATOM 0 HA PHE A 28 11.502 5.583 19.940 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.915 7.360 21.651 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.129 6.309 20.950 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.989 6.802 18.817 1.00 25.00 H new ATOM 0 HD2 PHE A 28 11.149 8.368 19.947 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.911 8.121 16.701 1.00 25.00 H new ATOM 0 HE2 PHE A 28 11.057 9.685 17.832 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.947 9.578 16.215 1.00 25.00 H new ATOM 424 N ASN A 29 13.078 3.772 22.099 1.00 25.00 N ATOM 425 CA ASN A 29 14.083 2.775 22.422 1.00 25.00 C ATOM 426 C ASN A 29 13.643 1.895 23.547 1.00 25.00 C ATOM 427 O ASN A 29 14.454 1.273 24.211 1.00 25.00 O ATOM 428 CB ASN A 29 15.367 3.505 22.823 1.00 25.00 C ATOM 429 CG ASN A 29 15.160 4.458 24.006 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.267 5.301 24.005 1.00 25.00 O ATOM 431 ND2 ASN A 29 15.964 4.323 25.006 1.00 25.00 N ATOM 0 H ASN A 29 12.514 4.064 22.897 1.00 25.00 H new ATOM 0 HA ASN A 29 14.246 2.142 21.550 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.131 2.772 23.081 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.742 4.069 21.969 1.00 25.00 H new ATOM 0 HD21 ASN A 29 15.867 4.925 25.823 1.00 25.00 H new ATOM 0 HD22 ASN A 29 16.697 3.614 24.979 1.00 25.00 H new ATOM 438 N ARG A 30 12.335 1.848 23.738 1.00 25.00 N ATOM 439 CA ARG A 30 11.719 0.985 24.743 1.00 25.00 C ATOM 440 C ARG A 30 12.376 1.076 26.115 1.00 25.00 C ATOM 441 O ARG A 30 12.819 0.073 26.668 1.00 25.00 O ATOM 442 CB ARG A 30 11.770 -0.441 24.231 1.00 25.00 C ATOM 443 CG ARG A 30 11.417 -0.504 22.782 1.00 25.00 C ATOM 444 CD ARG A 30 10.915 -1.877 22.380 1.00 25.00 C ATOM 445 NE ARG A 30 11.967 -2.905 22.489 1.00 25.00 N ATOM 446 CZ ARG A 30 12.827 -3.235 21.530 1.00 25.00 C ATOM 447 NH1 ARG A 30 12.820 -2.670 20.346 1.00 25.00 N ATOM 448 NH2 ARG A 30 13.713 -4.162 21.767 1.00 25.00 N ATOM 0 H ARG A 30 11.668 2.404 23.204 1.00 25.00 H new ATOM 0 HA ARG A 30 10.692 1.321 24.888 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.769 -0.850 24.383 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.081 -1.061 24.804 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.652 0.241 22.562 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.292 -0.248 22.184 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.071 -2.154 23.012 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.547 -1.842 21.355 1.00 25.00 H new ATOM 0 HE ARG A 30 12.041 -3.405 23.375 1.00 25.00 H new ATOM 0 HH11 ARG A 30 12.135 -1.945 20.131 1.00 25.00 H new ATOM 0 HH12 ARG A 30 13.499 -2.955 19.641 1.00 25.00 H new ATOM 0 HH21 ARG A 30 13.739 -4.622 22.677 1.00 25.00 H new ATOM 0 HH22 ARG A 30 14.380 -4.427 21.042 1.00 25.00 H new ATOM 462 N PRO A 31 12.505 2.300 26.649 1.00 25.00 N ATOM 463 CA PRO A 31 13.345 2.361 27.842 1.00 25.00 C ATOM 464 C PRO A 31 12.684 1.826 29.099 1.00 25.00 C ATOM 465 O PRO A 31 13.338 1.255 29.969 1.00 25.00 O ATOM 466 CB PRO A 31 13.611 3.856 27.986 1.00 25.00 C ATOM 467 CG PRO A 31 12.419 4.526 27.374 1.00 25.00 C ATOM 468 CD PRO A 31 12.051 3.636 26.217 1.00 25.00 C ATOM 0 HA PRO A 31 14.233 1.739 27.730 1.00 25.00 H new ATOM 0 HB2 PRO A 31 13.727 4.137 29.033 1.00 25.00 H new ATOM 0 HB3 PRO A 31 14.530 4.144 27.476 1.00 25.00 H new ATOM 0 HG2 PRO A 31 11.600 4.611 28.088 1.00 25.00 H new ATOM 0 HG3 PRO A 31 12.657 5.536 27.040 1.00 25.00 H new ATOM 0 HD2 PRO A 31 10.978 3.652 26.024 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.545 3.949 25.297 1.00 25.00 H new ATOM 662 N GLY A 43 15.857 1.214 19.029 1.00 25.00 N ATOM 663 CA GLY A 43 14.449 0.901 18.833 1.00 25.00 C ATOM 664 C GLY A 43 13.898 1.321 17.480 1.00 25.00 C ATOM 665 O GLY A 43 14.344 0.833 16.447 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.307 -0.173 18.952 1.00 25.00 H new ATOM 0 HA3 GLY A 43 13.868 1.388 19.616 1.00 25.00 H new ATOM 669 N ILE A 44 12.922 2.222 17.488 1.00 25.00 N ATOM 670 CA ILE A 44 12.209 2.639 16.273 1.00 25.00 C ATOM 671 C ILE A 44 13.142 3.236 15.218 1.00 25.00 C ATOM 672 O ILE A 44 12.942 3.045 14.032 1.00 25.00 O ATOM 673 CB ILE A 44 11.066 3.657 16.633 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.168 3.945 15.420 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.640 4.994 17.141 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.178 2.856 15.082 1.00 25.00 C ATOM 0 H ILE A 44 12.598 2.688 18.335 1.00 25.00 H new ATOM 0 HA ILE A 44 11.770 1.741 15.837 1.00 25.00 H new ATOM 0 HB ILE A 44 10.476 3.190 17.422 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.619 4.868 15.605 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.803 4.120 14.551 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.822 5.674 17.380 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.238 4.817 18.035 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.266 5.438 16.367 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.592 3.154 14.212 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.714 1.933 14.860 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.512 2.694 15.930 1.00 25.00 H new ATOM 688 N VAL A 45 14.196 3.909 15.645 1.00 25.00 N ATOM 689 CA VAL A 45 15.158 4.485 14.707 1.00 25.00 C ATOM 690 C VAL A 45 15.798 3.402 13.828 1.00 25.00 C ATOM 691 O VAL A 45 16.035 3.619 12.652 1.00 25.00 O ATOM 692 CB VAL A 45 16.223 5.343 15.458 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.909 4.537 16.568 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.251 5.923 14.482 1.00 25.00 C ATOM 0 H VAL A 45 14.411 4.072 16.628 1.00 25.00 H new ATOM 0 HA VAL A 45 14.620 5.155 14.036 1.00 25.00 H new ATOM 0 HB VAL A 45 15.702 6.176 15.930 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.645 5.164 17.071 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.163 4.203 17.289 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.407 3.670 16.134 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.981 6.516 15.033 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.760 5.110 13.964 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.744 6.556 13.753 1.00 25.00 H new ATOM 704 N GLU A 46 16.007 2.209 14.354 1.00 25.00 N ATOM 705 CA GLU A 46 16.598 1.144 13.548 1.00 25.00 C ATOM 706 C GLU A 46 15.566 0.534 12.616 1.00 25.00 C ATOM 707 O GLU A 46 15.906 -0.038 11.593 1.00 25.00 O ATOM 708 CB GLU A 46 17.201 0.075 14.442 1.00 25.00 C ATOM 709 CG GLU A 46 18.243 0.637 15.392 1.00 25.00 C ATOM 710 CD GLU A 46 19.245 -0.412 15.828 1.00 25.00 C ATOM 711 OE1 GLU A 46 18.846 -1.366 16.523 1.00 25.00 O ATOM 712 OE2 GLU A 46 20.452 -0.240 15.541 1.00 25.00 O ATOM 0 H GLU A 46 15.784 1.951 15.315 1.00 25.00 H new ATOM 0 HA GLU A 46 17.391 1.579 12.940 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.408 -0.403 15.018 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.656 -0.698 13.823 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.769 1.459 14.907 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.746 1.050 16.270 1.00 25.00 H new ATOM 719 N GLU A 47 14.298 0.692 12.962 1.00 25.00 N ATOM 720 CA GLU A 47 13.217 0.158 12.141 1.00 25.00 C ATOM 721 C GLU A 47 12.847 1.121 11.015 1.00 25.00 C ATOM 722 O GLU A 47 12.412 0.692 9.966 1.00 25.00 O ATOM 723 CB GLU A 47 11.978 -0.106 13.007 1.00 25.00 C ATOM 724 CG GLU A 47 12.235 -1.046 14.180 1.00 25.00 C ATOM 725 CD GLU A 47 12.725 -2.397 13.743 1.00 25.00 C ATOM 726 OE1 GLU A 47 12.069 -3.161 13.103 1.00 25.00 O ATOM 727 OE2 GLU A 47 13.925 -2.667 14.154 1.00 25.00 O ATOM 0 H GLU A 47 13.991 1.183 13.801 1.00 25.00 H new ATOM 0 HA GLU A 47 13.566 -0.775 11.700 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.605 0.844 13.390 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.192 -0.528 12.381 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.970 -0.596 14.847 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.315 -1.165 14.753 1.00 25.00 H new ATOM 734 N CYS A 48 12.993 2.418 11.262 1.00 25.00 N ATOM 735 CA CYS A 48 12.551 3.442 10.306 1.00 25.00 C ATOM 736 C CYS A 48 13.650 4.261 9.623 1.00 25.00 C ATOM 737 O CYS A 48 13.396 4.862 8.594 1.00 25.00 O ATOM 738 CB CYS A 48 11.613 4.416 11.012 1.00 25.00 C ATOM 739 SG CYS A 48 10.089 3.644 11.639 1.00 25.00 S ATOM 0 H CYS A 48 13.413 2.791 12.113 1.00 25.00 H new ATOM 0 HA CYS A 48 12.070 2.874 9.510 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.144 4.879 11.844 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.346 5.215 10.320 1.00 25.00 H new ATOM 744 N CYS A 49 14.845 4.325 10.192 1.00 25.00 N ATOM 745 CA CYS A 49 15.932 5.111 9.588 1.00 25.00 C ATOM 746 C CYS A 49 16.937 4.177 8.925 1.00 25.00 C ATOM 747 O CYS A 49 17.399 4.426 7.819 1.00 25.00 O ATOM 748 CB CYS A 49 16.620 5.981 10.650 1.00 25.00 C ATOM 749 SG CYS A 49 17.738 7.249 9.966 1.00 25.00 S ATOM 0 H CYS A 49 15.093 3.851 11.061 1.00 25.00 H new ATOM 0 HA CYS A 49 15.513 5.772 8.829 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.856 6.473 11.252 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.187 5.336 11.321 1.00 25.00 H new ATOM 754 N PHE A 50 17.251 3.082 9.603 1.00 25.00 N ATOM 755 CA PHE A 50 18.185 2.090 9.063 1.00 25.00 C ATOM 756 C PHE A 50 17.445 1.049 8.216 1.00 25.00 C ATOM 757 O PHE A 50 18.060 0.286 7.468 1.00 25.00 O ATOM 758 CB PHE A 50 18.940 1.398 10.203 1.00 25.00 C ATOM 759 CG PHE A 50 19.866 2.318 10.963 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.380 3.130 12.007 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.234 2.378 10.641 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.241 3.980 12.730 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.110 3.236 11.360 1.00 25.00 C ATOM 764 CZ PHE A 50 21.602 4.037 12.407 1.00 25.00 C ATOM 0 H PHE A 50 16.877 2.854 10.524 1.00 25.00 H new ATOM 0 HA PHE A 50 18.901 2.608 8.425 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.218 0.969 10.898 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.519 0.570 9.794 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.330 3.101 12.257 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.622 1.766 9.840 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.851 4.587 13.533 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.159 3.275 11.107 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.262 4.692 12.957 1.00 25.00 H new ATOM 774 N ARG A 51 16.123 1.035 8.333 1.00 25.00 N ATOM 775 CA ARG A 51 15.252 0.149 7.548 1.00 25.00 C ATOM 776 C ARG A 51 14.005 0.942 7.238 1.00 25.00 C ATOM 777 O ARG A 51 13.867 2.057 7.706 1.00 25.00 O ATOM 778 CB ARG A 51 14.865 -1.116 8.336 1.00 25.00 C ATOM 779 CG ARG A 51 16.001 -2.095 8.565 1.00 25.00 C ATOM 780 CD ARG A 51 16.496 -2.694 7.248 1.00 25.00 C ATOM 781 NE ARG A 51 17.573 -3.675 7.460 1.00 25.00 N ATOM 782 CZ ARG A 51 18.278 -4.255 6.495 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.069 -4.001 5.226 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.211 -5.108 6.813 1.00 25.00 N ATOM 0 H ARG A 51 15.615 1.640 8.978 1.00 25.00 H new ATOM 0 HA ARG A 51 15.771 -0.179 6.648 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.462 -0.816 9.303 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.064 -1.628 7.803 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.824 -1.588 9.068 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.667 -2.894 9.227 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.664 -3.174 6.733 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.855 -1.896 6.599 1.00 25.00 H new ATOM 0 HE ARG A 51 17.795 -3.929 8.423 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.344 -3.338 4.951 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.631 -4.466 4.513 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.393 -5.323 7.793 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.759 -5.560 6.081 1.00 25.00 H new ATOM 798 N SER A 52 13.109 0.356 6.465 1.00 25.00 N ATOM 799 CA SER A 52 11.841 0.975 6.138 1.00 25.00 C ATOM 800 C SER A 52 10.773 0.536 7.135 1.00 25.00 C ATOM 801 O SER A 52 10.806 -0.599 7.613 1.00 25.00 O ATOM 802 CB SER A 52 11.422 0.530 4.745 1.00 25.00 C ATOM 803 OG SER A 52 12.402 0.887 3.782 1.00 25.00 O ATOM 0 H SER A 52 13.242 -0.565 6.046 1.00 25.00 H new ATOM 0 HA SER A 52 11.949 2.059 6.177 1.00 25.00 H new ATOM 0 HB2 SER A 52 11.272 -0.550 4.734 1.00 25.00 H new ATOM 0 HB3 SER A 52 10.467 0.987 4.485 1.00 25.00 H new ATOM 0 HG SER A 52 12.112 0.589 2.894 1.00 25.00 H new ATOM 809 N CYS A 53 9.810 1.405 7.404 1.00 25.00 N ATOM 810 CA CYS A 53 8.704 1.092 8.303 1.00 25.00 C ATOM 811 C CYS A 53 7.446 1.809 7.832 1.00 25.00 C ATOM 812 O CYS A 53 7.513 2.730 7.024 1.00 25.00 O ATOM 813 CB CYS A 53 9.038 1.535 9.729 1.00 25.00 C ATOM 814 SG CYS A 53 8.984 3.339 9.967 1.00 25.00 S ATOM 0 H CYS A 53 9.771 2.344 7.008 1.00 25.00 H new ATOM 0 HA CYS A 53 8.538 0.015 8.296 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.337 1.065 10.419 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.033 1.173 9.989 1.00 25.00 H new ATOM 819 N ASP A 54 6.310 1.399 8.370 1.00 25.00 N ATOM 820 CA ASP A 54 5.022 2.014 8.053 1.00 25.00 C ATOM 821 C ASP A 54 4.380 2.426 9.370 1.00 25.00 C ATOM 822 O ASP A 54 4.826 1.985 10.433 1.00 25.00 O ATOM 823 CB ASP A 54 4.126 1.016 7.316 1.00 25.00 C ATOM 824 CG ASP A 54 4.659 0.667 5.937 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.873 1.588 5.116 1.00 25.00 O ATOM 826 OD2 ASP A 54 4.869 -0.531 5.676 1.00 25.00 O ATOM 0 H ASP A 54 6.249 0.631 9.039 1.00 25.00 H new ATOM 0 HA ASP A 54 5.158 2.880 7.405 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.036 0.106 7.909 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.124 1.434 7.220 1.00 25.00 H new ATOM 831 N LEU A 55 3.330 3.240 9.305 1.00 25.00 N ATOM 832 CA LEU A 55 2.643 3.755 10.505 1.00 25.00 C ATOM 833 C LEU A 55 2.228 2.660 11.476 1.00 25.00 C ATOM 834 O LEU A 55 2.194 2.864 12.678 1.00 25.00 O ATOM 835 CB LEU A 55 1.408 4.583 10.084 1.00 25.00 C ATOM 836 CG LEU A 55 -0.038 4.134 10.399 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.951 5.358 10.434 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.564 3.158 9.332 1.00 25.00 C ATOM 0 H LEU A 55 2.926 3.565 8.427 1.00 25.00 H new ATOM 0 HA LEU A 55 3.359 4.384 11.033 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.531 5.572 10.524 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.468 4.706 9.003 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.033 3.629 11.365 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.971 5.045 10.656 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.607 6.047 11.206 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.927 5.857 9.465 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.583 2.861 9.581 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.557 3.646 8.357 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.074 2.275 9.300 1.00 25.00 H new ATOM 850 N ALA A 56 1.903 1.501 10.936 1.00 25.00 N ATOM 851 CA ALA A 56 1.403 0.400 11.728 1.00 25.00 C ATOM 852 C ALA A 56 2.514 -0.212 12.595 1.00 25.00 C ATOM 853 O ALA A 56 2.314 -0.492 13.771 1.00 25.00 O ATOM 854 CB ALA A 56 0.806 -0.617 10.785 1.00 25.00 C ATOM 0 H ALA A 56 1.979 1.299 9.939 1.00 25.00 H new ATOM 0 HA ALA A 56 0.637 0.753 12.419 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.420 -1.461 11.357 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.007 -0.158 10.222 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.573 -0.967 10.094 1.00 25.00 H new ATOM 860 N LEU A 57 3.699 -0.360 12.017 1.00 25.00 N ATOM 861 CA LEU A 57 4.864 -0.853 12.754 1.00 25.00 C ATOM 862 C LEU A 57 5.243 0.203 13.783 1.00 25.00 C ATOM 863 O LEU A 57 5.548 -0.088 14.934 1.00 25.00 O ATOM 864 CB LEU A 57 6.024 -1.087 11.766 1.00 25.00 C ATOM 865 CG LEU A 57 7.326 -1.732 12.285 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.094 -2.302 11.091 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.243 -0.764 13.043 1.00 25.00 C ATOM 0 H LEU A 57 3.883 -0.146 11.037 1.00 25.00 H new ATOM 0 HA LEU A 57 4.643 -1.795 13.256 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.647 -1.712 10.956 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.285 -0.123 11.330 1.00 25.00 H new ATOM 0 HG LEU A 57 7.034 -2.505 12.996 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.019 -2.763 11.439 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.482 -3.051 10.589 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.329 -1.499 10.393 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.136 -1.293 13.375 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.531 0.056 12.384 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.715 -0.365 13.909 1.00 25.00 H new ATOM 879 N LEU A 58 5.213 1.444 13.340 1.00 25.00 N ATOM 880 CA LEU A 58 5.598 2.578 14.137 1.00 25.00 C ATOM 881 C LEU A 58 4.723 2.787 15.379 1.00 25.00 C ATOM 882 O LEU A 58 5.220 3.132 16.449 1.00 25.00 O ATOM 883 CB LEU A 58 5.548 3.766 13.187 1.00 25.00 C ATOM 884 CG LEU A 58 6.145 5.070 13.654 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.811 5.773 12.491 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.076 5.942 14.236 1.00 25.00 C ATOM 0 H LEU A 58 4.914 1.691 12.397 1.00 25.00 H new ATOM 0 HA LEU A 58 6.593 2.431 14.558 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.053 3.478 12.265 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.503 3.948 12.934 1.00 25.00 H new ATOM 0 HG LEU A 58 6.891 4.867 14.422 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.241 6.715 12.833 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.600 5.139 12.087 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.072 5.972 11.715 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.515 6.882 14.571 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.319 6.145 13.478 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.614 5.435 15.083 1.00 25.00 H new ATOM 898 N GLU A 59 3.435 2.518 15.246 1.00 25.00 N ATOM 899 CA GLU A 59 2.469 2.663 16.340 1.00 25.00 C ATOM 900 C GLU A 59 2.727 1.731 17.530 1.00 25.00 C ATOM 901 O GLU A 59 2.328 2.018 18.655 1.00 25.00 O ATOM 902 CB GLU A 59 1.067 2.426 15.769 1.00 25.00 C ATOM 903 CG GLU A 59 -0.062 2.640 16.759 1.00 25.00 C ATOM 904 CD GLU A 59 -1.409 2.689 16.097 1.00 25.00 C ATOM 905 OE1 GLU A 59 -2.277 1.887 16.288 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.551 3.676 15.283 1.00 25.00 O ATOM 0 H GLU A 59 3.020 2.190 14.374 1.00 25.00 H new ATOM 0 HA GLU A 59 2.572 3.671 16.741 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.918 3.091 14.919 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.011 1.406 15.389 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.052 1.836 17.495 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.106 3.571 17.301 1.00 25.00 H new ATOM 914 N THR A 60 3.439 0.642 17.308 1.00 25.00 N ATOM 915 CA THR A 60 3.742 -0.303 18.387 1.00 25.00 C ATOM 916 C THR A 60 4.590 0.332 19.492 1.00 25.00 C ATOM 917 O THR A 60 4.650 -0.168 20.611 1.00 25.00 O ATOM 918 CB THR A 60 4.447 -1.558 17.851 1.00 25.00 C ATOM 919 OG1 THR A 60 5.741 -1.213 17.345 1.00 25.00 O ATOM 920 CG2 THR A 60 3.630 -2.178 16.723 1.00 25.00 C ATOM 0 H THR A 60 3.820 0.383 16.398 1.00 25.00 H new ATOM 0 HA THR A 60 2.784 -0.591 18.819 1.00 25.00 H new ATOM 0 HB THR A 60 4.547 -2.273 18.668 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.642 -0.611 16.578 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.139 -3.067 16.351 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.644 -2.455 17.097 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.521 -1.456 15.913 1.00 25.00 H new ATOM 928 N TYR A 61 5.274 1.417 19.158 1.00 25.00 N ATOM 929 CA TYR A 61 6.155 2.104 20.095 1.00 25.00 C ATOM 930 C TYR A 61 5.468 3.166 20.981 1.00 25.00 C ATOM 931 O TYR A 61 6.156 3.890 21.691 1.00 25.00 O ATOM 932 CB TYR A 61 7.293 2.755 19.302 1.00 25.00 C ATOM 933 CG TYR A 61 8.429 1.801 18.994 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.558 1.738 19.836 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.390 0.958 17.860 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.633 0.860 19.553 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.466 0.078 17.571 1.00 25.00 C ATOM 938 CZ TYR A 61 10.571 0.033 18.425 1.00 25.00 C ATOM 939 OH TYR A 61 11.605 -0.826 18.152 1.00 25.00 O ATOM 0 H TYR A 61 5.235 1.846 18.233 1.00 25.00 H new ATOM 0 HA TYR A 61 6.517 1.345 20.789 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.896 3.150 18.367 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.682 3.602 19.867 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.604 2.369 20.711 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.531 0.984 17.206 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.495 0.829 20.203 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.431 -0.553 16.696 1.00 25.00 H new ATOM 0 HH TYR A 61 11.405 -1.329 17.335 1.00 25.00 H new ATOM 949 N CYS A 62 4.146 3.273 20.969 1.00 25.00 N ATOM 950 CA CYS A 62 3.470 4.273 21.818 1.00 25.00 C ATOM 951 C CYS A 62 3.728 4.054 23.322 1.00 25.00 C ATOM 952 O CYS A 62 3.918 2.929 23.774 1.00 25.00 O ATOM 953 CB CYS A 62 1.963 4.280 21.552 1.00 25.00 C ATOM 954 SG CYS A 62 1.522 4.759 19.848 1.00 25.00 S ATOM 0 H CYS A 62 3.524 2.700 20.399 1.00 25.00 H new ATOM 0 HA CYS A 62 3.896 5.240 21.549 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.562 3.287 21.756 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.483 4.967 22.249 1.00 25.00 H new ATOM 959 N ALA A 63 3.769 5.146 24.081 1.00 25.00 N ATOM 960 CA ALA A 63 4.101 5.088 25.510 1.00 25.00 C ATOM 961 C ALA A 63 2.876 4.867 26.381 1.00 25.00 C ATOM 962 O ALA A 63 2.852 4.019 27.268 1.00 25.00 O ATOM 963 CB ALA A 63 4.779 6.408 25.936 1.00 25.00 C ATOM 0 H ALA A 63 3.577 6.086 23.733 1.00 25.00 H new ATOM 0 HA ALA A 63 4.772 4.241 25.650 1.00 25.00 H new ATOM 0 HB1 ALA A 63 5.025 6.365 26.997 1.00 25.00 H new ATOM 0 HB2 ALA A 63 5.691 6.552 25.357 1.00 25.00 H new ATOM 0 HB3 ALA A 63 4.100 7.241 25.755 1.00 25.00 H new