USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 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 -35:sc= 0.156 USER MOD Single : A 16 THR OG1 : rot 72:sc= 0.287 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.154 K(o=-0.15,f=-3.4!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.00768 USER MOD Single : A 60 THR OG1 : rot -73:sc= 1.27 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 9.967 6.235 5.588 1.00 25.00 N ATOM 99 CA THR A 7 11.193 6.298 6.351 1.00 25.00 C ATOM 100 C THR A 7 11.396 7.674 6.869 1.00 25.00 C ATOM 101 O THR A 7 11.120 8.676 6.202 1.00 25.00 O ATOM 102 CB THR A 7 12.429 5.931 5.496 1.00 25.00 C ATOM 103 OG1 THR A 7 12.423 6.695 4.287 1.00 25.00 O ATOM 104 CG2 THR A 7 12.418 4.493 5.122 1.00 25.00 C ATOM 0 HA THR A 7 11.096 5.579 7.165 1.00 25.00 H new ATOM 0 HB THR A 7 13.316 6.146 6.092 1.00 25.00 H new ATOM 0 HG1 THR A 7 11.499 6.827 3.988 1.00 25.00 H new ATOM 0 HG21 THR A 7 13.299 4.266 4.522 1.00 25.00 H new ATOM 0 HG22 THR A 7 12.427 3.882 6.025 1.00 25.00 H new ATOM 0 HG23 THR A 7 11.520 4.274 4.545 1.00 25.00 H new ATOM 112 N LEU A 8 11.847 7.695 8.106 1.00 25.00 N ATOM 113 CA LEU A 8 12.041 8.905 8.845 1.00 25.00 C ATOM 114 C LEU A 8 13.298 8.827 9.627 1.00 25.00 C ATOM 115 O LEU A 8 13.680 7.779 10.136 1.00 25.00 O ATOM 116 CB LEU A 8 10.973 9.072 9.886 1.00 25.00 C ATOM 117 CG LEU A 8 9.520 9.314 9.556 1.00 25.00 C ATOM 118 CD1 LEU A 8 9.317 10.287 8.430 1.00 25.00 C ATOM 119 CD2 LEU A 8 8.795 8.070 9.367 1.00 25.00 C ATOM 0 H LEU A 8 12.090 6.852 8.627 1.00 25.00 H new ATOM 0 HA LEU A 8 12.040 9.717 8.118 1.00 25.00 H new ATOM 0 HB2 LEU A 8 11.002 8.174 10.503 1.00 25.00 H new ATOM 0 HB3 LEU A 8 11.287 9.903 10.518 1.00 25.00 H new ATOM 0 HG LEU A 8 9.087 9.801 10.429 1.00 25.00 H new ATOM 0 HD11 LEU A 8 8.250 10.414 8.246 1.00 25.00 H new ATOM 0 HD12 LEU A 8 9.756 11.248 8.696 1.00 25.00 H new ATOM 0 HD13 LEU A 8 9.797 9.906 7.529 1.00 25.00 H new ATOM 0 HD21 LEU A 8 7.753 8.288 9.131 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.243 7.509 8.547 1.00 25.00 H new ATOM 0 HD23 LEU A 8 8.844 7.478 10.281 1.00 25.00 H new ATOM 131 N CYS A 9 13.861 9.987 9.838 1.00 25.00 N ATOM 132 CA CYS A 9 15.064 10.122 10.637 1.00 25.00 C ATOM 133 C CYS A 9 14.982 11.381 11.492 1.00 25.00 C ATOM 134 O CYS A 9 14.318 12.349 11.135 1.00 25.00 O ATOM 135 CB CYS A 9 16.278 10.185 9.709 1.00 25.00 C ATOM 136 SG CYS A 9 16.584 8.643 8.770 1.00 25.00 S ATOM 0 H CYS A 9 13.505 10.867 9.465 1.00 25.00 H new ATOM 0 HA CYS A 9 15.163 9.262 11.300 1.00 25.00 H new ATOM 0 HB2 CYS A 9 16.141 11.005 9.004 1.00 25.00 H new ATOM 0 HB3 CYS A 9 17.163 10.418 10.301 1.00 25.00 H new ATOM 141 N GLY A 10 15.665 11.371 12.628 1.00 25.00 N ATOM 142 CA GLY A 10 15.691 12.544 13.485 1.00 25.00 C ATOM 143 C GLY A 10 14.312 13.009 13.920 1.00 25.00 C ATOM 144 O GLY A 10 13.504 12.231 14.425 1.00 25.00 O ATOM 0 H GLY A 10 16.201 10.575 12.973 1.00 25.00 H new ATOM 0 HA2 GLY A 10 16.287 12.324 14.370 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.190 13.357 12.959 1.00 25.00 H new ATOM 148 N GLY A 11 14.047 14.292 13.711 1.00 25.00 N ATOM 149 CA GLY A 11 12.776 14.880 14.101 1.00 25.00 C ATOM 150 C GLY A 11 11.597 14.459 13.244 1.00 25.00 C ATOM 151 O GLY A 11 10.467 14.553 13.687 1.00 25.00 O ATOM 0 H GLY A 11 14.697 14.945 13.273 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.569 14.612 15.137 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.866 15.966 14.064 1.00 25.00 H new ATOM 155 N GLU A 12 11.840 13.964 12.038 1.00 25.00 N ATOM 156 CA GLU A 12 10.740 13.530 11.169 1.00 25.00 C ATOM 157 C GLU A 12 10.057 12.323 11.806 1.00 25.00 C ATOM 158 O GLU A 12 8.847 12.139 11.728 1.00 25.00 O ATOM 159 CB GLU A 12 11.267 13.107 9.800 1.00 25.00 C ATOM 160 CG GLU A 12 12.133 14.112 9.067 1.00 25.00 C ATOM 161 CD GLU A 12 12.717 13.500 7.799 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.460 14.023 6.686 1.00 25.00 O ATOM 163 OE2 GLU A 12 13.408 12.462 7.912 1.00 25.00 O ATOM 0 H GLU A 12 12.772 13.852 11.638 1.00 25.00 H new ATOM 0 HA GLU A 12 10.044 14.360 11.048 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.841 12.189 9.925 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.414 12.866 9.166 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.541 14.991 8.813 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.939 14.448 9.719 1.00 25.00 H new ATOM 170 N LEU A 13 10.868 11.497 12.447 1.00 25.00 N ATOM 171 CA LEU A 13 10.381 10.292 13.102 1.00 25.00 C ATOM 172 C LEU A 13 9.536 10.655 14.305 1.00 25.00 C ATOM 173 O LEU A 13 8.508 10.044 14.556 1.00 25.00 O ATOM 174 CB LEU A 13 11.574 9.421 13.507 1.00 25.00 C ATOM 175 CG LEU A 13 11.293 8.013 14.058 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.273 7.236 13.242 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.611 7.254 14.068 1.00 25.00 C ATOM 0 H LEU A 13 11.875 11.640 12.528 1.00 25.00 H new ATOM 0 HA LEU A 13 9.753 9.727 12.413 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.219 9.314 12.635 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.143 9.966 14.260 1.00 25.00 H new ATOM 0 HG LEU A 13 10.868 8.119 15.056 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.124 6.253 13.688 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.327 7.777 13.232 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.636 7.120 12.221 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.448 6.248 14.454 1.00 25.00 H new ATOM 0 HD22 LEU A 13 13.004 7.194 13.053 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.326 7.776 14.704 1.00 25.00 H new ATOM 189 N VAL A 14 9.953 11.692 15.013 1.00 25.00 N ATOM 190 CA VAL A 14 9.198 12.204 16.154 1.00 25.00 C ATOM 191 C VAL A 14 7.854 12.705 15.655 1.00 25.00 C ATOM 192 O VAL A 14 6.830 12.433 16.261 1.00 25.00 O ATOM 193 CB VAL A 14 9.980 13.360 16.847 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.137 14.076 17.913 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.256 12.801 17.474 1.00 25.00 C ATOM 0 H VAL A 14 10.815 12.201 14.819 1.00 25.00 H new ATOM 0 HA VAL A 14 9.051 11.410 16.886 1.00 25.00 H new ATOM 0 HB VAL A 14 10.228 14.100 16.086 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.725 14.873 18.367 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.248 14.501 17.448 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.839 13.362 18.681 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.806 13.607 17.960 1.00 25.00 H new ATOM 0 HG22 VAL A 14 10.996 12.042 18.212 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.877 12.354 16.698 1.00 25.00 H new ATOM 205 N ASP A 15 7.861 13.405 14.533 1.00 25.00 N ATOM 206 CA ASP A 15 6.632 13.939 13.957 1.00 25.00 C ATOM 207 C ASP A 15 5.665 12.810 13.595 1.00 25.00 C ATOM 208 O ASP A 15 4.498 12.848 13.965 1.00 25.00 O ATOM 209 CB ASP A 15 6.963 14.785 12.726 1.00 25.00 C ATOM 210 CG ASP A 15 5.825 15.702 12.329 1.00 25.00 C ATOM 211 OD1 ASP A 15 4.819 15.217 11.781 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.954 16.924 12.557 1.00 25.00 O ATOM 0 H ASP A 15 8.704 13.619 14.000 1.00 25.00 H new ATOM 0 HA ASP A 15 6.142 14.571 14.698 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.853 15.382 12.928 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.203 14.127 11.891 1.00 25.00 H new ATOM 217 N THR A 16 6.165 11.761 12.956 1.00 25.00 N ATOM 218 CA THR A 16 5.315 10.630 12.588 1.00 25.00 C ATOM 219 C THR A 16 4.794 9.899 13.825 1.00 25.00 C ATOM 220 O THR A 16 3.634 9.512 13.895 1.00 25.00 O ATOM 221 CB THR A 16 6.092 9.660 11.696 1.00 25.00 C ATOM 222 OG1 THR A 16 6.613 10.385 10.580 1.00 25.00 O ATOM 223 CG2 THR A 16 5.202 8.560 11.167 1.00 25.00 C ATOM 0 H THR A 16 7.143 11.667 12.683 1.00 25.00 H new ATOM 0 HA THR A 16 4.457 11.018 12.040 1.00 25.00 H new ATOM 0 HB THR A 16 6.887 9.211 12.291 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.348 10.961 10.878 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.787 7.890 10.537 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.782 7.999 12.002 1.00 25.00 H new ATOM 0 HG23 THR A 16 4.394 8.996 10.580 1.00 25.00 H new ATOM 231 N LEU A 17 5.636 9.748 14.832 1.00 25.00 N ATOM 232 CA LEU A 17 5.205 9.134 16.093 1.00 25.00 C ATOM 233 C LEU A 17 4.110 9.964 16.781 1.00 25.00 C ATOM 234 O LEU A 17 3.151 9.407 17.322 1.00 25.00 O ATOM 235 CB LEU A 17 6.409 8.923 17.007 1.00 25.00 C ATOM 236 CG LEU A 17 7.208 7.656 16.655 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.663 7.795 17.033 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.619 6.422 17.354 1.00 25.00 C ATOM 0 H LEU A 17 6.614 10.036 14.811 1.00 25.00 H new ATOM 0 HA LEU A 17 4.766 8.161 15.871 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.065 9.791 16.942 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.068 8.857 18.040 1.00 25.00 H new ATOM 0 HG LEU A 17 7.138 7.527 15.575 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.196 6.881 16.770 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.099 8.637 16.496 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.745 7.967 18.106 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.202 5.540 17.088 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.650 6.566 18.434 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.586 6.283 17.037 1.00 25.00 H new ATOM 250 N GLN A 18 4.205 11.283 16.698 1.00 25.00 N ATOM 251 CA GLN A 18 3.150 12.159 17.215 1.00 25.00 C ATOM 252 C GLN A 18 1.893 12.062 16.346 1.00 25.00 C ATOM 253 O GLN A 18 0.789 12.204 16.840 1.00 25.00 O ATOM 254 CB GLN A 18 3.622 13.617 17.251 1.00 25.00 C ATOM 255 CG GLN A 18 4.694 13.892 18.308 1.00 25.00 C ATOM 256 CD GLN A 18 5.198 15.324 18.296 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.307 15.907 17.130 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 5.512 15.882 19.335 1.00 25.00 N flip ATOM 0 H GLN A 18 4.996 11.774 16.281 1.00 25.00 H new ATOM 0 HA GLN A 18 2.916 11.831 18.228 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.014 13.887 16.270 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.764 14.262 17.440 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.288 13.666 19.294 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.535 13.217 18.147 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.413 15.395 20.226 1.00 25.00 H new ATOM 0 HE22 GLN A 18 5.874 16.835 19.313 1.00 25.00 H new ATOM 267 N PHE A 19 2.045 11.803 15.059 1.00 25.00 N ATOM 268 CA PHE A 19 0.888 11.666 14.178 1.00 25.00 C ATOM 269 C PHE A 19 0.050 10.428 14.525 1.00 25.00 C ATOM 270 O PHE A 19 -1.176 10.491 14.528 1.00 25.00 O ATOM 271 CB PHE A 19 1.347 11.592 12.717 1.00 25.00 C ATOM 272 CG PHE A 19 0.215 11.566 11.729 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.378 12.765 11.290 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.261 10.341 11.220 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.447 12.748 10.358 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.329 10.309 10.288 1.00 25.00 C ATOM 277 CZ PHE A 19 -1.923 11.515 9.859 1.00 25.00 C ATOM 0 H PHE A 19 2.948 11.683 14.600 1.00 25.00 H new ATOM 0 HA PHE A 19 0.259 12.544 14.321 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.986 12.449 12.502 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.956 10.698 12.582 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.014 13.709 11.668 1.00 25.00 H new ATOM 0 HD2 PHE A 19 0.193 9.416 11.544 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -1.896 13.674 10.031 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -1.687 9.364 9.907 1.00 25.00 H new ATOM 0 HZ PHE A 19 -2.739 11.495 9.152 1.00 25.00 H new ATOM 287 N VAL A 20 0.696 9.301 14.805 1.00 25.00 N ATOM 288 CA VAL A 20 -0.047 8.053 15.051 1.00 25.00 C ATOM 289 C VAL A 20 -0.645 7.947 16.463 1.00 25.00 C ATOM 290 O VAL A 20 -1.635 7.244 16.662 1.00 25.00 O ATOM 291 CB VAL A 20 0.820 6.783 14.751 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.434 6.880 13.370 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.917 6.592 15.773 1.00 25.00 C ATOM 0 H VAL A 20 1.711 9.217 14.868 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.882 8.093 14.352 1.00 25.00 H new ATOM 0 HB VAL A 20 0.155 5.921 14.802 1.00 25.00 H new ATOM 0 HG11 VAL A 20 2.034 5.991 13.175 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.642 6.954 12.624 1.00 25.00 H new ATOM 0 HG13 VAL A 20 2.068 7.765 13.315 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.493 5.700 15.526 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.574 7.461 15.768 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.476 6.476 16.763 1.00 25.00 H new ATOM 303 N CYS A 21 -0.029 8.609 17.440 1.00 25.00 N ATOM 304 CA CYS A 21 -0.468 8.494 18.853 1.00 25.00 C ATOM 305 C CYS A 21 -0.610 9.802 19.640 1.00 25.00 C ATOM 306 O CYS A 21 -0.902 9.778 20.839 1.00 25.00 O ATOM 307 CB CYS A 21 0.485 7.567 19.610 1.00 25.00 C ATOM 308 SG CYS A 21 0.278 5.831 19.105 1.00 25.00 S ATOM 0 H CYS A 21 0.769 9.228 17.295 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.480 8.096 18.784 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.514 7.878 19.431 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.307 7.658 20.681 1.00 25.00 H new ATOM 313 N GLY A 22 -0.433 10.933 18.983 1.00 25.00 N ATOM 314 CA GLY A 22 -0.586 12.220 19.641 1.00 25.00 C ATOM 315 C GLY A 22 0.617 12.639 20.465 1.00 25.00 C ATOM 316 O GLY A 22 1.669 12.001 20.460 1.00 25.00 O ATOM 0 H GLY A 22 -0.183 10.988 17.996 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.779 12.982 18.886 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.462 12.184 20.289 1.00 25.00 H new ATOM 320 N ASP A 23 0.432 13.706 21.227 1.00 25.00 N ATOM 321 CA ASP A 23 1.461 14.249 22.123 1.00 25.00 C ATOM 322 C ASP A 23 1.558 13.412 23.395 1.00 25.00 C ATOM 323 O ASP A 23 2.365 13.680 24.282 1.00 25.00 O ATOM 324 CB ASP A 23 1.094 15.683 22.521 1.00 25.00 C ATOM 325 CG ASP A 23 -0.122 15.737 23.447 1.00 25.00 C ATOM 326 OD1 ASP A 23 -1.150 15.086 23.128 1.00 25.00 O ATOM 327 OD2 ASP A 23 -0.052 16.414 24.490 1.00 25.00 O ATOM 0 H ASP A 23 -0.443 14.230 21.246 1.00 25.00 H new ATOM 0 HA ASP A 23 2.415 14.230 21.597 1.00 25.00 H new ATOM 0 HB2 ASP A 23 1.946 16.149 23.016 1.00 25.00 H new ATOM 0 HB3 ASP A 23 0.890 16.266 21.623 1.00 25.00 H new ATOM 332 N ARG A 24 0.724 12.383 23.464 1.00 25.00 N ATOM 333 CA ARG A 24 0.625 11.497 24.621 1.00 25.00 C ATOM 334 C ARG A 24 1.900 10.711 24.897 1.00 25.00 C ATOM 335 O ARG A 24 2.053 10.115 25.963 1.00 25.00 O ATOM 336 CB ARG A 24 -0.531 10.530 24.398 1.00 25.00 C ATOM 337 CG ARG A 24 -1.785 11.214 23.840 1.00 25.00 C ATOM 338 CD ARG A 24 -3.022 10.491 24.279 1.00 25.00 C ATOM 339 NE ARG A 24 -3.266 10.791 25.695 1.00 25.00 N ATOM 340 CZ ARG A 24 -4.051 10.096 26.508 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.699 9.027 26.112 1.00 25.00 N ATOM 342 NH2 ARG A 24 -4.179 10.483 27.747 1.00 25.00 N ATOM 0 H ARG A 24 0.087 12.135 22.707 1.00 25.00 H new ATOM 0 HA ARG A 24 0.456 12.125 25.495 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.214 9.746 23.710 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.778 10.044 25.342 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -1.823 12.249 24.180 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -1.739 11.238 22.751 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.875 10.801 23.675 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.903 9.417 24.136 1.00 25.00 H new ATOM 0 HE ARG A 24 -2.791 11.604 26.088 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.609 8.703 25.149 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -5.293 8.519 26.767 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -3.680 11.309 28.078 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -4.779 9.960 28.385 1.00 25.00 H new ATOM 356 N GLY A 25 2.823 10.746 23.952 1.00 25.00 N ATOM 357 CA GLY A 25 4.129 10.154 24.150 1.00 25.00 C ATOM 358 C GLY A 25 4.301 8.783 23.542 1.00 25.00 C ATOM 359 O GLY A 25 3.347 8.073 23.209 1.00 25.00 O ATOM 0 H GLY A 25 2.689 11.180 23.039 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.882 10.820 23.729 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.324 10.089 25.220 1.00 25.00 H new ATOM 363 N PHE A 26 5.560 8.417 23.385 1.00 25.00 N ATOM 364 CA PHE A 26 5.945 7.159 22.778 1.00 25.00 C ATOM 365 C PHE A 26 7.349 6.842 23.247 1.00 25.00 C ATOM 366 O PHE A 26 8.042 7.693 23.807 1.00 25.00 O ATOM 367 CB PHE A 26 5.905 7.283 21.254 1.00 25.00 C ATOM 368 CG PHE A 26 6.464 8.575 20.753 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.847 8.733 20.556 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.603 9.658 20.485 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.371 9.963 20.097 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.114 10.884 20.034 1.00 25.00 C ATOM 373 CZ PHE A 26 7.498 11.036 19.833 1.00 25.00 C ATOM 0 H PHE A 26 6.350 8.991 23.679 1.00 25.00 H new ATOM 0 HA PHE A 26 5.260 6.362 23.066 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.465 6.458 20.814 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.874 7.185 20.915 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.514 7.908 20.757 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.539 9.543 20.628 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.435 10.079 19.950 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.446 11.710 19.841 1.00 25.00 H new ATOM 0 HZ PHE A 26 7.891 11.976 19.476 1.00 25.00 H new ATOM 383 N TYR A 27 7.764 5.616 23.012 1.00 25.00 N ATOM 384 CA TYR A 27 9.088 5.159 23.362 1.00 25.00 C ATOM 385 C TYR A 27 9.909 5.154 22.083 1.00 25.00 C ATOM 386 O TYR A 27 9.374 4.906 21.022 1.00 25.00 O ATOM 387 CB TYR A 27 9.000 3.735 23.893 1.00 25.00 C ATOM 388 CG TYR A 27 8.230 3.574 25.190 1.00 25.00 C ATOM 389 CD1 TYR A 27 8.875 3.754 26.432 1.00 25.00 C ATOM 390 CD2 TYR A 27 6.858 3.207 25.194 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.175 3.565 27.652 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.169 3.004 26.420 1.00 25.00 C ATOM 393 CZ TYR A 27 6.832 3.186 27.631 1.00 25.00 C ATOM 394 OH TYR A 27 6.163 2.999 28.812 1.00 25.00 O ATOM 0 H TYR A 27 7.185 4.903 22.568 1.00 25.00 H new ATOM 0 HA TYR A 27 9.536 5.801 24.120 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.533 3.109 23.132 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.011 3.356 24.041 1.00 25.00 H new ATOM 0 HD1 TYR A 27 9.916 4.040 26.455 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.334 3.081 24.258 1.00 25.00 H new ATOM 0 HE1 TYR A 27 8.681 3.714 28.595 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.130 2.708 26.413 1.00 25.00 H new ATOM 0 HH TYR A 27 5.237 2.739 28.626 1.00 25.00 H new ATOM 404 N PHE A 28 11.216 5.364 22.166 1.00 25.00 N ATOM 405 CA PHE A 28 12.044 5.290 20.964 1.00 25.00 C ATOM 406 C PHE A 28 12.738 3.948 20.950 1.00 25.00 C ATOM 407 O PHE A 28 13.178 3.471 19.922 1.00 25.00 O ATOM 408 CB PHE A 28 13.071 6.419 20.934 1.00 25.00 C ATOM 409 CG PHE A 28 12.966 7.293 19.713 1.00 25.00 C ATOM 410 CD1 PHE A 28 13.988 7.297 18.743 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.840 8.121 19.522 1.00 25.00 C ATOM 412 CE1 PHE A 28 13.895 8.129 17.597 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.740 8.955 18.380 1.00 25.00 C ATOM 414 CZ PHE A 28 12.769 8.963 17.422 1.00 25.00 C ATOM 0 H PHE A 28 11.718 5.581 23.027 1.00 25.00 H new ATOM 0 HA PHE A 28 11.415 5.399 20.081 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.948 7.036 21.824 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.072 5.990 20.979 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.851 6.661 18.873 1.00 25.00 H new ATOM 0 HD2 PHE A 28 11.046 8.120 20.254 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.684 8.124 16.860 1.00 25.00 H new ATOM 0 HE2 PHE A 28 10.873 9.585 18.246 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.699 9.604 16.556 1.00 25.00 H new ATOM 424 N ASN A 29 12.867 3.358 22.127 1.00 25.00 N ATOM 425 CA ASN A 29 13.584 2.097 22.294 1.00 25.00 C ATOM 426 C ASN A 29 13.124 1.341 23.522 1.00 25.00 C ATOM 427 O ASN A 29 13.812 0.463 24.018 1.00 25.00 O ATOM 428 CB ASN A 29 15.094 2.367 22.365 1.00 25.00 C ATOM 429 CG ASN A 29 15.428 3.729 22.923 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.922 4.140 23.959 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.282 4.438 22.238 1.00 25.00 N ATOM 0 H ASN A 29 12.481 3.735 22.993 1.00 25.00 H new ATOM 0 HA ASN A 29 13.365 1.469 21.430 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.565 1.603 22.983 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.520 2.276 21.366 1.00 25.00 H new ATOM 0 HD21 ASN A 29 16.548 5.368 22.562 1.00 25.00 H new ATOM 0 HD22 ASN A 29 16.683 4.063 21.379 1.00 25.00 H new ATOM 438 N ARG A 30 11.922 1.680 23.965 1.00 25.00 N ATOM 439 CA ARG A 30 11.249 0.997 25.081 1.00 25.00 C ATOM 440 C ARG A 30 12.175 0.670 26.260 1.00 25.00 C ATOM 441 O ARG A 30 12.304 -0.480 26.655 1.00 25.00 O ATOM 442 CB ARG A 30 10.609 -0.269 24.524 1.00 25.00 C ATOM 443 CG ARG A 30 9.935 -0.003 23.195 1.00 25.00 C ATOM 444 CD ARG A 30 8.704 -0.873 22.914 1.00 25.00 C ATOM 445 NE ARG A 30 9.047 -2.226 22.442 1.00 25.00 N ATOM 446 CZ ARG A 30 8.350 -2.923 21.546 1.00 25.00 C ATOM 447 NH1 ARG A 30 7.264 -2.462 20.971 1.00 25.00 N ATOM 448 NH2 ARG A 30 8.760 -4.119 21.219 1.00 25.00 N ATOM 0 H ARG A 30 11.375 2.441 23.563 1.00 25.00 H new ATOM 0 HA ARG A 30 10.501 1.673 25.496 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.369 -1.040 24.401 1.00 25.00 H new ATOM 0 HB3 ARG A 30 9.878 -0.653 25.235 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.638 1.045 23.157 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.662 -0.158 22.397 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.108 -0.952 23.823 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.082 -0.381 22.166 1.00 25.00 H new ATOM 0 HE ARG A 30 9.883 -2.663 22.831 1.00 25.00 H new ATOM 0 HH11 ARG A 30 6.919 -1.531 21.205 1.00 25.00 H new ATOM 0 HH12 ARG A 30 6.765 -3.035 20.290 1.00 25.00 H new ATOM 0 HH21 ARG A 30 9.601 -4.505 21.648 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.239 -4.667 20.535 1.00 25.00 H new ATOM 462 N PRO A 31 12.902 1.683 26.769 1.00 25.00 N ATOM 463 CA PRO A 31 14.002 1.295 27.654 1.00 25.00 C ATOM 464 C PRO A 31 13.614 0.999 29.091 1.00 25.00 C ATOM 465 O PRO A 31 14.272 0.238 29.793 1.00 25.00 O ATOM 466 CB PRO A 31 14.895 2.528 27.619 1.00 25.00 C ATOM 467 CG PRO A 31 13.965 3.672 27.424 1.00 25.00 C ATOM 468 CD PRO A 31 12.908 3.134 26.490 1.00 25.00 C ATOM 0 HA PRO A 31 14.449 0.360 27.315 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.460 2.632 28.545 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.621 2.467 26.808 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.532 3.999 28.369 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.477 4.533 26.993 1.00 25.00 H new ATOM 0 HD2 PRO A 31 11.934 3.584 26.685 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.151 3.341 25.448 1.00 25.00 H new ATOM 662 N GLY A 43 15.880 0.314 18.226 1.00 25.00 N ATOM 663 CA GLY A 43 14.738 1.125 18.586 1.00 25.00 C ATOM 664 C GLY A 43 13.973 1.419 17.317 1.00 25.00 C ATOM 665 O GLY A 43 14.338 0.892 16.278 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.106 0.601 19.302 1.00 25.00 H new ATOM 0 HA3 GLY A 43 15.060 2.051 19.063 1.00 25.00 H new ATOM 669 N ILE A 44 12.967 2.277 17.385 1.00 25.00 N ATOM 670 CA ILE A 44 12.172 2.655 16.212 1.00 25.00 C ATOM 671 C ILE A 44 13.062 3.314 15.156 1.00 25.00 C ATOM 672 O ILE A 44 12.839 3.187 13.969 1.00 25.00 O ATOM 673 CB ILE A 44 11.012 3.623 16.627 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.104 3.946 15.432 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.561 4.944 17.201 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.158 2.848 15.033 1.00 25.00 C ATOM 0 H ILE A 44 12.674 2.733 18.249 1.00 25.00 H new ATOM 0 HA ILE A 44 11.735 1.753 15.785 1.00 25.00 H new ATOM 0 HB ILE A 44 10.434 3.109 17.395 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.522 4.837 15.668 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.731 4.193 14.575 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.730 5.593 17.479 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.168 4.734 18.082 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.174 5.441 16.449 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.561 3.174 14.181 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.727 1.959 14.759 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.499 2.614 15.869 1.00 25.00 H new ATOM 688 N VAL A 45 14.117 3.974 15.599 1.00 25.00 N ATOM 689 CA VAL A 45 15.065 4.586 14.679 1.00 25.00 C ATOM 690 C VAL A 45 15.715 3.529 13.777 1.00 25.00 C ATOM 691 O VAL A 45 15.976 3.789 12.617 1.00 25.00 O ATOM 692 CB VAL A 45 16.110 5.447 15.450 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.874 4.610 16.477 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.064 6.148 14.479 1.00 25.00 C ATOM 0 H VAL A 45 14.340 4.101 16.586 1.00 25.00 H new ATOM 0 HA VAL A 45 14.524 5.266 14.021 1.00 25.00 H new ATOM 0 HB VAL A 45 15.568 6.217 15.999 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.595 5.241 16.997 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.173 4.190 17.198 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.400 3.802 15.969 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.784 6.743 15.042 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.594 5.402 13.887 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.495 6.799 13.816 1.00 25.00 H new ATOM 704 N GLU A 46 15.903 2.312 14.260 1.00 25.00 N ATOM 705 CA GLU A 46 16.478 1.272 13.411 1.00 25.00 C ATOM 706 C GLU A 46 15.431 0.739 12.456 1.00 25.00 C ATOM 707 O GLU A 46 15.754 0.280 11.374 1.00 25.00 O ATOM 708 CB GLU A 46 17.050 0.127 14.234 1.00 25.00 C ATOM 709 CG GLU A 46 18.037 0.586 15.287 1.00 25.00 C ATOM 710 CD GLU A 46 19.177 -0.401 15.492 1.00 25.00 C ATOM 711 OE1 GLU A 46 20.273 0.044 15.882 1.00 25.00 O ATOM 712 OE2 GLU A 46 18.941 -1.623 15.383 1.00 25.00 O ATOM 0 H GLU A 46 15.674 2.020 15.210 1.00 25.00 H new ATOM 0 HA GLU A 46 17.294 1.723 12.846 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.233 -0.407 14.719 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.542 -0.581 13.567 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.447 1.554 14.998 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.513 0.731 16.232 1.00 25.00 H new ATOM 719 N GLU A 47 14.173 0.826 12.857 1.00 25.00 N ATOM 720 CA GLU A 47 13.076 0.316 12.042 1.00 25.00 C ATOM 721 C GLU A 47 12.737 1.279 10.905 1.00 25.00 C ATOM 722 O GLU A 47 12.346 0.853 9.836 1.00 25.00 O ATOM 723 CB GLU A 47 11.822 0.110 12.907 1.00 25.00 C ATOM 724 CG GLU A 47 12.014 -0.805 14.117 1.00 25.00 C ATOM 725 CD GLU A 47 11.934 -2.285 13.777 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.093 -2.976 14.398 1.00 25.00 O ATOM 727 OE2 GLU A 47 12.808 -2.798 13.053 1.00 25.00 O ATOM 0 H GLU A 47 13.884 1.244 13.741 1.00 25.00 H new ATOM 0 HA GLU A 47 13.397 -0.635 11.618 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.477 1.083 13.257 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.031 -0.302 12.281 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.983 -0.596 14.570 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.256 -0.570 14.864 1.00 25.00 H new ATOM 734 N CYS A 48 12.850 2.577 11.163 1.00 25.00 N ATOM 735 CA CYS A 48 12.408 3.597 10.201 1.00 25.00 C ATOM 736 C CYS A 48 13.499 4.478 9.581 1.00 25.00 C ATOM 737 O CYS A 48 13.234 5.167 8.607 1.00 25.00 O ATOM 738 CB CYS A 48 11.386 4.509 10.875 1.00 25.00 C ATOM 739 SG CYS A 48 9.928 3.628 11.521 1.00 25.00 S ATOM 0 H CYS A 48 13.242 2.954 12.026 1.00 25.00 H new ATOM 0 HA CYS A 48 11.997 3.023 9.371 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.871 5.040 11.694 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.056 5.262 10.159 1.00 25.00 H new ATOM 744 N CYS A 49 14.703 4.486 10.142 1.00 25.00 N ATOM 745 CA CYS A 49 15.807 5.291 9.578 1.00 25.00 C ATOM 746 C CYS A 49 16.870 4.376 8.967 1.00 25.00 C ATOM 747 O CYS A 49 17.397 4.651 7.896 1.00 25.00 O ATOM 748 CB CYS A 49 16.429 6.200 10.652 1.00 25.00 C ATOM 749 SG CYS A 49 17.631 7.434 10.032 1.00 25.00 S ATOM 0 H CYS A 49 14.949 3.955 10.977 1.00 25.00 H new ATOM 0 HA CYS A 49 15.400 5.928 8.793 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.626 6.727 11.168 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.926 5.573 11.392 1.00 25.00 H new ATOM 754 N PHE A 50 17.162 3.265 9.634 1.00 25.00 N ATOM 755 CA PHE A 50 18.124 2.288 9.107 1.00 25.00 C ATOM 756 C PHE A 50 17.405 1.233 8.255 1.00 25.00 C ATOM 757 O PHE A 50 18.041 0.460 7.532 1.00 25.00 O ATOM 758 CB PHE A 50 18.885 1.600 10.246 1.00 25.00 C ATOM 759 CG PHE A 50 19.791 2.528 11.026 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.162 2.611 10.716 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.289 3.311 12.081 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.021 3.465 11.459 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.131 4.155 12.830 1.00 25.00 C ATOM 764 CZ PHE A 50 21.496 4.236 12.520 1.00 25.00 C ATOM 0 H PHE A 50 16.753 3.014 10.534 1.00 25.00 H new ATOM 0 HA PHE A 50 18.839 2.825 8.484 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.166 1.150 10.930 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.483 0.788 9.832 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.564 2.020 9.906 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.237 3.264 12.321 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.071 3.524 11.214 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.726 4.740 13.643 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.144 4.885 13.090 1.00 25.00 H new ATOM 774 N ARG A 51 16.080 1.217 8.338 1.00 25.00 N ATOM 775 CA ARG A 51 15.230 0.319 7.543 1.00 25.00 C ATOM 776 C ARG A 51 13.984 1.097 7.183 1.00 25.00 C ATOM 777 O ARG A 51 13.862 2.259 7.541 1.00 25.00 O ATOM 778 CB ARG A 51 14.799 -0.923 8.340 1.00 25.00 C ATOM 779 CG ARG A 51 15.917 -1.894 8.696 1.00 25.00 C ATOM 780 CD ARG A 51 16.464 -2.583 7.457 1.00 25.00 C ATOM 781 NE ARG A 51 17.485 -3.583 7.803 1.00 25.00 N ATOM 782 CZ ARG A 51 18.135 -4.342 6.930 1.00 25.00 C ATOM 783 NH1 ARG A 51 17.910 -4.274 5.640 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.026 -5.190 7.365 1.00 25.00 N ATOM 0 H ARG A 51 15.555 1.829 8.962 1.00 25.00 H new ATOM 0 HA ARG A 51 15.789 -0.018 6.670 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.320 -0.593 9.262 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.045 -1.459 7.764 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.720 -1.358 9.201 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.543 -2.642 9.396 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.649 -3.065 6.918 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.894 -1.840 6.786 1.00 25.00 H new ATOM 0 HE ARG A 51 17.711 -3.702 8.790 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.215 -3.621 5.277 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.430 -4.874 4.999 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.215 -5.263 8.365 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.533 -5.780 6.705 1.00 25.00 H new ATOM 798 N SER A 52 13.063 0.431 6.508 1.00 25.00 N ATOM 799 CA SER A 52 11.768 0.978 6.181 1.00 25.00 C ATOM 800 C SER A 52 10.735 0.410 7.144 1.00 25.00 C ATOM 801 O SER A 52 10.862 -0.733 7.594 1.00 25.00 O ATOM 802 CB SER A 52 11.443 0.579 4.757 1.00 25.00 C ATOM 803 OG SER A 52 11.543 -0.828 4.590 1.00 25.00 O ATOM 0 H SER A 52 13.202 -0.521 6.168 1.00 25.00 H new ATOM 0 HA SER A 52 11.764 2.065 6.268 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.435 0.909 4.504 1.00 25.00 H new ATOM 0 HB3 SER A 52 12.125 1.080 4.070 1.00 25.00 H new ATOM 0 HG SER A 52 11.327 -1.064 3.664 1.00 25.00 H new ATOM 809 N CYS A 53 9.716 1.199 7.453 1.00 25.00 N ATOM 810 CA CYS A 53 8.671 0.783 8.376 1.00 25.00 C ATOM 811 C CYS A 53 7.329 1.276 7.849 1.00 25.00 C ATOM 812 O CYS A 53 7.263 1.909 6.805 1.00 25.00 O ATOM 813 CB CYS A 53 8.948 1.359 9.768 1.00 25.00 C ATOM 814 SG CYS A 53 8.845 3.174 9.866 1.00 25.00 S ATOM 0 H CYS A 53 9.591 2.138 7.074 1.00 25.00 H new ATOM 0 HA CYS A 53 8.651 -0.304 8.455 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.238 0.928 10.474 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.943 1.046 10.086 1.00 25.00 H new ATOM 819 N ASP A 54 6.269 0.986 8.585 1.00 25.00 N ATOM 820 CA ASP A 54 4.927 1.439 8.240 1.00 25.00 C ATOM 821 C ASP A 54 4.340 2.063 9.497 1.00 25.00 C ATOM 822 O ASP A 54 4.839 1.807 10.595 1.00 25.00 O ATOM 823 CB ASP A 54 4.065 0.258 7.791 1.00 25.00 C ATOM 824 CG ASP A 54 2.623 0.655 7.572 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.378 1.630 6.837 1.00 25.00 O ATOM 826 OD2 ASP A 54 1.763 0.133 8.302 1.00 25.00 O ATOM 0 H ASP A 54 6.312 0.430 9.439 1.00 25.00 H new ATOM 0 HA ASP A 54 4.958 2.156 7.420 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.471 -0.155 6.868 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.113 -0.531 8.542 1.00 25.00 H new ATOM 831 N LEU A 55 3.272 2.837 9.351 1.00 25.00 N ATOM 832 CA LEU A 55 2.594 3.476 10.481 1.00 25.00 C ATOM 833 C LEU A 55 2.158 2.454 11.519 1.00 25.00 C ATOM 834 O LEU A 55 2.158 2.732 12.713 1.00 25.00 O ATOM 835 CB LEU A 55 1.385 4.277 9.961 1.00 25.00 C ATOM 836 CG LEU A 55 -0.065 3.940 10.373 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.914 5.211 10.325 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.678 2.897 9.424 1.00 25.00 C ATOM 0 H LEU A 55 2.848 3.042 8.446 1.00 25.00 H new ATOM 0 HA LEU A 55 3.294 4.153 10.971 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.556 5.317 10.238 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.421 4.227 8.873 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.048 3.531 11.383 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.938 4.976 10.615 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.502 5.950 11.013 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.908 5.615 9.313 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.699 2.677 9.736 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.686 3.290 8.407 1.00 25.00 H new ATOM 0 HD23 LEU A 55 -0.084 1.983 9.455 1.00 25.00 H new ATOM 850 N ALA A 56 1.802 1.264 11.066 1.00 25.00 N ATOM 851 CA ALA A 56 1.334 0.221 11.954 1.00 25.00 C ATOM 852 C ALA A 56 2.480 -0.308 12.823 1.00 25.00 C ATOM 853 O ALA A 56 2.316 -0.511 14.020 1.00 25.00 O ATOM 854 CB ALA A 56 0.726 -0.878 11.120 1.00 25.00 C ATOM 0 H ALA A 56 1.830 0.998 10.082 1.00 25.00 H new ATOM 0 HA ALA A 56 0.579 0.621 12.631 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.367 -1.674 11.773 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.108 -0.478 10.543 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.479 -1.278 10.440 1.00 25.00 H new ATOM 860 N LEU A 57 3.649 -0.488 12.220 1.00 25.00 N ATOM 861 CA LEU A 57 4.838 -0.930 12.952 1.00 25.00 C ATOM 862 C LEU A 57 5.229 0.169 13.931 1.00 25.00 C ATOM 863 O LEU A 57 5.544 -0.077 15.094 1.00 25.00 O ATOM 864 CB LEU A 57 5.982 -1.202 11.956 1.00 25.00 C ATOM 865 CG LEU A 57 7.298 -1.810 12.485 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.055 -2.423 11.308 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.207 -0.798 13.183 1.00 25.00 C ATOM 0 H LEU A 57 3.803 -0.335 11.223 1.00 25.00 H new ATOM 0 HA LEU A 57 4.634 -1.851 13.499 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.597 -1.869 11.185 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.227 -0.258 11.468 1.00 25.00 H new ATOM 0 HG LEU A 57 7.028 -2.556 13.233 1.00 25.00 H new ATOM 0 HD11 LEU A 57 8.989 -2.858 11.663 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.445 -3.200 10.848 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.272 -1.649 10.572 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.112 -1.299 13.528 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.474 -0.006 12.483 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.684 -0.367 14.036 1.00 25.00 H new ATOM 879 N LEU A 58 5.191 1.394 13.444 1.00 25.00 N ATOM 880 CA LEU A 58 5.569 2.555 14.201 1.00 25.00 C ATOM 881 C LEU A 58 4.689 2.778 15.434 1.00 25.00 C ATOM 882 O LEU A 58 5.178 3.140 16.505 1.00 25.00 O ATOM 883 CB LEU A 58 5.505 3.723 13.224 1.00 25.00 C ATOM 884 CG LEU A 58 6.070 5.032 13.716 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.920 5.689 12.645 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.937 5.932 14.107 1.00 25.00 C ATOM 0 H LEU A 58 4.890 1.606 12.493 1.00 25.00 H new ATOM 0 HA LEU A 58 6.571 2.437 14.614 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.037 3.440 12.316 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.463 3.882 12.947 1.00 25.00 H new ATOM 0 HG LEU A 58 6.708 4.847 14.580 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.317 6.631 13.023 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.745 5.028 12.379 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.310 5.880 11.762 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.334 6.882 14.465 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.297 6.108 13.242 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.355 5.461 14.899 1.00 25.00 H new ATOM 898 N GLU A 59 3.406 2.491 15.298 1.00 25.00 N ATOM 899 CA GLU A 59 2.444 2.621 16.391 1.00 25.00 C ATOM 900 C GLU A 59 2.752 1.696 17.581 1.00 25.00 C ATOM 901 O GLU A 59 2.440 2.017 18.725 1.00 25.00 O ATOM 902 CB GLU A 59 1.049 2.330 15.829 1.00 25.00 C ATOM 903 CG GLU A 59 -0.094 2.477 16.817 1.00 25.00 C ATOM 904 CD GLU A 59 -0.660 1.150 17.244 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.018 0.288 17.779 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.920 1.020 16.966 1.00 25.00 O ATOM 0 H GLU A 59 2.996 2.160 14.425 1.00 25.00 H new ATOM 0 HA GLU A 59 2.504 3.636 16.784 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.868 2.999 14.988 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.039 1.313 15.436 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.257 3.019 17.696 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -0.884 3.078 16.367 1.00 25.00 H new ATOM 914 N THR A 60 3.418 0.579 17.335 1.00 25.00 N ATOM 915 CA THR A 60 3.745 -0.371 18.409 1.00 25.00 C ATOM 916 C THR A 60 4.687 0.216 19.465 1.00 25.00 C ATOM 917 O THR A 60 4.849 -0.340 20.558 1.00 25.00 O ATOM 918 CB THR A 60 4.346 -1.676 17.861 1.00 25.00 C ATOM 919 OG1 THR A 60 5.679 -1.443 17.395 1.00 25.00 O ATOM 920 CG2 THR A 60 3.505 -2.203 16.710 1.00 25.00 C ATOM 0 H THR A 60 3.745 0.301 16.410 1.00 25.00 H new ATOM 0 HA THR A 60 2.793 -0.590 18.892 1.00 25.00 H new ATOM 0 HB THR A 60 4.360 -2.412 18.665 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.648 -0.944 16.552 1.00 25.00 H new ATOM 0 HG21 THR A 60 3.943 -3.127 16.333 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.491 -2.398 17.060 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.477 -1.462 15.911 1.00 25.00 H new ATOM 928 N TYR A 61 5.350 1.312 19.126 1.00 25.00 N ATOM 929 CA TYR A 61 6.256 1.984 20.050 1.00 25.00 C ATOM 930 C TYR A 61 5.558 3.031 20.936 1.00 25.00 C ATOM 931 O TYR A 61 6.210 3.656 21.771 1.00 25.00 O ATOM 932 CB TYR A 61 7.382 2.652 19.259 1.00 25.00 C ATOM 933 CG TYR A 61 8.555 1.732 19.006 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.635 1.688 19.911 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.604 0.911 17.860 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.743 0.832 19.686 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.722 0.061 17.616 1.00 25.00 C ATOM 938 CZ TYR A 61 10.774 0.025 18.539 1.00 25.00 C ATOM 939 OH TYR A 61 11.856 -0.799 18.346 1.00 25.00 O ATOM 0 H TYR A 61 5.277 1.758 18.212 1.00 25.00 H new ATOM 0 HA TYR A 61 6.651 1.220 20.720 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.989 3.002 18.304 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.728 3.531 19.803 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.618 2.316 20.789 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.783 0.927 17.158 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.558 0.802 20.394 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.757 -0.550 16.726 1.00 25.00 H new ATOM 0 HH TYR A 61 11.741 -1.300 17.512 1.00 25.00 H new ATOM 949 N CYS A 62 4.259 3.239 20.766 1.00 25.00 N ATOM 950 CA CYS A 62 3.541 4.255 21.546 1.00 25.00 C ATOM 951 C CYS A 62 3.496 3.968 23.051 1.00 25.00 C ATOM 952 O CYS A 62 3.651 2.833 23.494 1.00 25.00 O ATOM 953 CB CYS A 62 2.127 4.422 21.013 1.00 25.00 C ATOM 954 SG CYS A 62 2.135 5.064 19.315 1.00 25.00 S ATOM 0 H CYS A 62 3.679 2.726 20.102 1.00 25.00 H new ATOM 0 HA CYS A 62 4.106 5.179 21.426 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.610 3.463 21.039 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.570 5.101 21.659 1.00 25.00 H new ATOM 959 N ALA A 63 3.317 5.027 23.835 1.00 25.00 N ATOM 960 CA ALA A 63 3.358 4.929 25.292 1.00 25.00 C ATOM 961 C ALA A 63 2.008 4.589 25.913 1.00 25.00 C ATOM 962 O ALA A 63 1.928 4.263 27.097 1.00 25.00 O ATOM 963 CB ALA A 63 3.864 6.245 25.870 1.00 25.00 C ATOM 0 H ALA A 63 3.141 5.968 23.484 1.00 25.00 H new ATOM 0 HA ALA A 63 4.032 4.108 25.536 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.896 6.176 26.957 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.865 6.449 25.489 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.193 7.053 25.577 1.00 25.00 H new