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 -25:sc= 0.193 USER MOD Single : A 16 THR OG1 : rot 79:sc= 0.241 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0138 F(o=-1.2,f=-0.014) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.184 K(o=-0.18,f=-2.7!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -74:sc= 1.17 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.628 5.721 4.935 1.00 25.00 N ATOM 99 CA THR A 7 11.708 5.829 5.902 1.00 25.00 C ATOM 100 C THR A 7 11.634 7.184 6.576 1.00 25.00 C ATOM 101 O THR A 7 11.306 8.192 5.951 1.00 25.00 O ATOM 102 CB THR A 7 13.087 5.675 5.240 1.00 25.00 C ATOM 103 OG1 THR A 7 13.171 6.529 4.095 1.00 25.00 O ATOM 104 CG2 THR A 7 13.303 4.260 4.785 1.00 25.00 C ATOM 0 HA THR A 7 11.591 5.025 6.629 1.00 25.00 H new ATOM 0 HB THR A 7 13.846 5.943 5.975 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.271 6.699 3.747 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.285 4.173 4.319 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.248 3.590 5.643 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.534 3.989 4.062 1.00 25.00 H new ATOM 112 N LEU A 8 11.933 7.193 7.866 1.00 25.00 N ATOM 113 CA LEU A 8 11.921 8.413 8.665 1.00 25.00 C ATOM 114 C LEU A 8 13.129 8.484 9.537 1.00 25.00 C ATOM 115 O LEU A 8 13.537 7.506 10.155 1.00 25.00 O ATOM 116 CB LEU A 8 10.735 8.458 9.601 1.00 25.00 C ATOM 117 CG LEU A 8 9.358 8.481 8.982 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.321 8.364 10.026 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.126 9.765 8.174 1.00 25.00 C ATOM 0 H LEU A 8 12.191 6.357 8.390 1.00 25.00 H new ATOM 0 HA LEU A 8 11.885 9.237 7.953 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.793 7.591 10.259 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.836 9.343 10.229 1.00 25.00 H new ATOM 0 HG LEU A 8 9.291 7.630 8.304 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.335 8.382 9.563 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.451 7.426 10.565 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.410 9.198 10.722 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.125 9.748 7.743 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.224 10.630 8.830 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.864 9.830 7.375 1.00 25.00 H new ATOM 131 N CYS A 9 13.653 9.682 9.638 1.00 25.00 N ATOM 132 CA CYS A 9 14.856 9.922 10.421 1.00 25.00 C ATOM 133 C CYS A 9 14.753 11.217 11.218 1.00 25.00 C ATOM 134 O CYS A 9 14.114 12.182 10.789 1.00 25.00 O ATOM 135 CB CYS A 9 16.060 9.989 9.480 1.00 25.00 C ATOM 136 SG CYS A 9 16.394 8.435 8.577 1.00 25.00 S ATOM 0 H CYS A 9 13.268 10.513 9.188 1.00 25.00 H new ATOM 0 HA CYS A 9 14.976 9.103 11.130 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.898 10.788 8.757 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.944 10.257 10.058 1.00 25.00 H new ATOM 141 N GLY A 10 15.403 11.246 12.372 1.00 25.00 N ATOM 142 CA GLY A 10 15.420 12.449 13.190 1.00 25.00 C ATOM 143 C GLY A 10 14.033 12.909 13.597 1.00 25.00 C ATOM 144 O GLY A 10 13.198 12.117 14.028 1.00 25.00 O ATOM 0 H GLY A 10 15.921 10.458 12.760 1.00 25.00 H new ATOM 0 HA2 GLY A 10 16.013 12.264 14.086 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.915 13.249 12.640 1.00 25.00 H new ATOM 148 N GLY A 11 13.785 14.202 13.437 1.00 25.00 N ATOM 149 CA GLY A 11 12.502 14.781 13.803 1.00 25.00 C ATOM 150 C GLY A 11 11.338 14.311 12.951 1.00 25.00 C ATOM 151 O GLY A 11 10.206 14.382 13.384 1.00 25.00 O ATOM 0 H GLY A 11 14.456 14.869 13.056 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.293 14.542 14.846 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.573 15.866 13.733 1.00 25.00 H new ATOM 155 N GLU A 12 11.605 13.797 11.757 1.00 25.00 N ATOM 156 CA GLU A 12 10.532 13.307 10.882 1.00 25.00 C ATOM 157 C GLU A 12 9.873 12.098 11.538 1.00 25.00 C ATOM 158 O GLU A 12 8.666 11.889 11.455 1.00 25.00 O ATOM 159 CB GLU A 12 11.104 12.881 9.526 1.00 25.00 C ATOM 160 CG GLU A 12 11.819 13.986 8.763 1.00 25.00 C ATOM 161 CD GLU A 12 12.720 13.443 7.689 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.364 12.671 6.858 1.00 25.00 O ATOM 163 OE2 GLU A 12 13.946 13.858 7.789 1.00 25.00 O ATOM 0 H GLU A 12 12.544 13.706 11.369 1.00 25.00 H new ATOM 0 HA GLU A 12 9.805 14.105 10.730 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.800 12.057 9.683 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.292 12.498 8.908 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.081 14.651 8.314 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.406 14.585 9.459 1.00 25.00 H new ATOM 170 N LEU A 13 10.696 11.307 12.211 1.00 25.00 N ATOM 171 CA LEU A 13 10.215 10.115 12.884 1.00 25.00 C ATOM 172 C LEU A 13 9.411 10.515 14.112 1.00 25.00 C ATOM 173 O LEU A 13 8.364 9.951 14.387 1.00 25.00 O ATOM 174 CB LEU A 13 11.407 9.227 13.256 1.00 25.00 C ATOM 175 CG LEU A 13 11.113 7.823 13.804 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.004 7.091 13.047 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.407 7.022 13.738 1.00 25.00 C ATOM 0 H LEU A 13 11.698 11.471 12.304 1.00 25.00 H new ATOM 0 HA LEU A 13 9.560 9.546 12.224 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.031 9.116 12.369 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.001 9.759 13.999 1.00 25.00 H new ATOM 0 HG LEU A 13 10.752 7.926 14.827 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.851 6.106 13.489 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.080 7.665 13.111 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.290 6.979 12.001 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.232 6.017 14.121 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.746 6.962 12.704 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.170 7.513 14.342 1.00 25.00 H new ATOM 189 N VAL A 14 9.890 11.533 14.815 1.00 25.00 N ATOM 190 CA VAL A 14 9.200 12.059 15.995 1.00 25.00 C ATOM 191 C VAL A 14 7.834 12.594 15.611 1.00 25.00 C ATOM 192 O VAL A 14 6.856 12.322 16.288 1.00 25.00 O ATOM 193 CB VAL A 14 10.029 13.198 16.658 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.223 13.938 17.741 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.304 12.615 17.263 1.00 25.00 C ATOM 0 H VAL A 14 10.759 12.017 14.590 1.00 25.00 H new ATOM 0 HA VAL A 14 9.084 11.242 16.708 1.00 25.00 H new ATOM 0 HB VAL A 14 10.282 13.924 15.885 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.838 14.725 18.178 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.333 14.380 17.294 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.927 13.234 18.519 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.884 13.413 17.727 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.042 11.871 18.016 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.897 12.144 16.479 1.00 25.00 H new ATOM 205 N ASP A 15 7.766 13.334 14.518 1.00 25.00 N ATOM 206 CA ASP A 15 6.510 13.935 14.077 1.00 25.00 C ATOM 207 C ASP A 15 5.464 12.859 13.806 1.00 25.00 C ATOM 208 O ASP A 15 4.330 12.932 14.270 1.00 25.00 O ATOM 209 CB ASP A 15 6.754 14.765 12.817 1.00 25.00 C ATOM 210 CG ASP A 15 5.617 15.715 12.525 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.345 15.964 11.334 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.045 16.269 13.488 1.00 25.00 O ATOM 0 H ASP A 15 8.564 13.536 13.916 1.00 25.00 H new ATOM 0 HA ASP A 15 6.133 14.583 14.868 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.678 15.332 12.932 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.894 14.097 11.967 1.00 25.00 H new ATOM 217 N THR A 16 5.876 11.804 13.123 1.00 25.00 N ATOM 218 CA THR A 16 4.968 10.695 12.841 1.00 25.00 C ATOM 219 C THR A 16 4.573 9.944 14.120 1.00 25.00 C ATOM 220 O THR A 16 3.424 9.550 14.284 1.00 25.00 O ATOM 221 CB THR A 16 5.610 9.732 11.844 1.00 25.00 C ATOM 222 OG1 THR A 16 6.012 10.468 10.684 1.00 25.00 O ATOM 223 CG2 THR A 16 4.643 8.659 11.405 1.00 25.00 C ATOM 0 H THR A 16 6.821 11.688 12.756 1.00 25.00 H new ATOM 0 HA THR A 16 4.059 11.113 12.408 1.00 25.00 H new ATOM 0 HB THR A 16 6.461 9.259 12.333 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.849 10.942 10.871 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.135 7.993 10.696 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.316 8.087 12.273 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.779 9.121 10.928 1.00 25.00 H new ATOM 231 N LEU A 17 5.507 9.776 15.045 1.00 25.00 N ATOM 232 CA LEU A 17 5.204 9.127 16.325 1.00 25.00 C ATOM 233 C LEU A 17 4.191 9.947 17.122 1.00 25.00 C ATOM 234 O LEU A 17 3.293 9.390 17.747 1.00 25.00 O ATOM 235 CB LEU A 17 6.484 8.924 17.136 1.00 25.00 C ATOM 236 CG LEU A 17 7.297 7.695 16.702 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.763 7.887 16.991 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.799 6.425 17.401 1.00 25.00 C ATOM 0 H LEU A 17 6.476 10.076 14.940 1.00 25.00 H new ATOM 0 HA LEU A 17 4.765 8.151 16.118 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.108 9.813 17.044 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.225 8.824 18.190 1.00 25.00 H new ATOM 0 HG LEU A 17 7.159 7.581 15.627 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.315 7.002 16.674 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.130 8.758 16.448 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.906 8.040 18.061 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.394 5.572 17.073 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.896 6.542 18.480 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.753 6.256 17.147 1.00 25.00 H new ATOM 250 N GLN A 18 4.296 11.266 17.050 1.00 25.00 N ATOM 251 CA GLN A 18 3.323 12.142 17.697 1.00 25.00 C ATOM 252 C GLN A 18 1.960 11.970 17.032 1.00 25.00 C ATOM 253 O GLN A 18 0.948 11.964 17.706 1.00 25.00 O ATOM 254 CB GLN A 18 3.763 13.608 17.603 1.00 25.00 C ATOM 255 CG GLN A 18 4.981 13.935 18.474 1.00 25.00 C ATOM 256 CD GLN A 18 5.531 15.338 18.265 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.396 15.870 17.078 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 6.109 15.917 19.175 1.00 25.00 N flip ATOM 0 H GLN A 18 5.041 11.754 16.553 1.00 25.00 H new ATOM 0 HA GLN A 18 3.256 11.869 18.750 1.00 25.00 H new ATOM 0 HB2 GLN A 18 3.994 13.844 16.564 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.932 14.249 17.898 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.708 13.815 19.522 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.769 13.212 18.265 1.00 25.00 H new ATOM 0 HE21 GLN A 18 6.196 15.472 20.089 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.504 16.845 19.020 1.00 25.00 H new ATOM 267 N PHE A 19 1.930 11.796 15.720 1.00 25.00 N ATOM 268 CA PHE A 19 0.660 11.614 15.015 1.00 25.00 C ATOM 269 C PHE A 19 -0.039 10.279 15.320 1.00 25.00 C ATOM 270 O PHE A 19 -1.230 10.263 15.617 1.00 25.00 O ATOM 271 CB PHE A 19 0.874 11.738 13.506 1.00 25.00 C ATOM 272 CG PHE A 19 -0.400 11.640 12.712 1.00 25.00 C ATOM 273 CD1 PHE A 19 -1.271 12.741 12.621 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.749 10.438 12.064 1.00 25.00 C ATOM 275 CE1 PHE A 19 -2.484 12.649 11.889 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.956 10.332 11.331 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.825 11.439 11.247 1.00 25.00 C ATOM 0 H PHE A 19 2.757 11.776 15.123 1.00 25.00 H new ATOM 0 HA PHE A 19 0.002 12.403 15.380 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.354 12.693 13.292 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.559 10.956 13.178 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -1.014 13.667 13.114 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.087 9.587 12.127 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -3.143 13.502 11.824 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.210 9.406 10.838 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.749 11.361 10.693 1.00 25.00 H new ATOM 287 N VAL A 20 0.673 9.158 15.233 1.00 25.00 N ATOM 288 CA VAL A 20 0.021 7.848 15.418 1.00 25.00 C ATOM 289 C VAL A 20 -0.386 7.615 16.882 1.00 25.00 C ATOM 290 O VAL A 20 -1.311 6.850 17.166 1.00 25.00 O ATOM 291 CB VAL A 20 0.903 6.653 14.943 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.347 6.849 13.497 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.103 6.461 15.828 1.00 25.00 C ATOM 0 H VAL A 20 1.674 9.120 15.041 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.870 7.884 14.791 1.00 25.00 H new ATOM 0 HB VAL A 20 0.290 5.754 15.007 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.961 6.003 13.187 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.470 6.916 12.853 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.928 7.768 13.416 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.692 5.619 15.464 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.713 7.364 15.814 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.775 6.260 16.848 1.00 25.00 H new ATOM 303 N CYS A 21 0.323 8.248 17.811 1.00 25.00 N ATOM 304 CA CYS A 21 0.063 8.047 19.241 1.00 25.00 C ATOM 305 C CYS A 21 -0.743 9.171 19.885 1.00 25.00 C ATOM 306 O CYS A 21 -1.448 8.944 20.857 1.00 25.00 O ATOM 307 CB CYS A 21 1.379 7.919 20.015 1.00 25.00 C ATOM 308 SG CYS A 21 2.495 6.605 19.421 1.00 25.00 S ATOM 0 H CYS A 21 1.079 8.902 17.606 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.526 7.131 19.296 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.906 8.872 19.967 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.150 7.734 21.064 1.00 25.00 H new ATOM 313 N GLY A 22 -0.596 10.389 19.408 1.00 25.00 N ATOM 314 CA GLY A 22 -1.203 11.518 20.085 1.00 25.00 C ATOM 315 C GLY A 22 -0.428 11.825 21.357 1.00 25.00 C ATOM 316 O GLY A 22 0.659 11.286 21.597 1.00 25.00 O ATOM 0 H GLY A 22 -0.069 10.622 18.566 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.207 12.389 19.430 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.243 11.295 20.325 1.00 25.00 H new ATOM 320 N ASP A 23 -0.995 12.686 22.186 1.00 25.00 N ATOM 321 CA ASP A 23 -0.341 13.176 23.404 1.00 25.00 C ATOM 322 C ASP A 23 -0.080 12.135 24.500 1.00 25.00 C ATOM 323 O ASP A 23 0.468 12.462 25.547 1.00 25.00 O ATOM 324 CB ASP A 23 -1.202 14.287 24.006 1.00 25.00 C ATOM 325 CG ASP A 23 -1.573 15.342 22.990 1.00 25.00 C ATOM 326 OD1 ASP A 23 -0.854 16.348 22.868 1.00 25.00 O ATOM 327 OD2 ASP A 23 -2.579 15.126 22.272 1.00 25.00 O ATOM 0 H ASP A 23 -1.928 13.071 22.038 1.00 25.00 H new ATOM 0 HA ASP A 23 0.643 13.512 23.078 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -2.111 13.853 24.424 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -0.664 14.754 24.831 1.00 25.00 H new ATOM 332 N ARG A 24 -0.447 10.876 24.277 1.00 25.00 N ATOM 333 CA ARG A 24 -0.212 9.836 25.285 1.00 25.00 C ATOM 334 C ARG A 24 1.262 9.422 25.309 1.00 25.00 C ATOM 335 O ARG A 24 1.695 8.690 26.196 1.00 25.00 O ATOM 336 CB ARG A 24 -1.120 8.632 25.041 1.00 25.00 C ATOM 337 CG ARG A 24 -0.704 7.759 23.869 1.00 25.00 C ATOM 338 CD ARG A 24 -1.794 6.762 23.512 1.00 25.00 C ATOM 339 NE ARG A 24 -2.953 7.396 22.859 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.441 7.063 21.667 1.00 25.00 C ATOM 341 NH1 ARG A 24 -2.945 6.082 20.949 1.00 25.00 N ATOM 342 NH2 ARG A 24 -4.445 7.738 21.179 1.00 25.00 N ATOM 0 H ARG A 24 -0.901 10.551 23.424 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.457 10.248 26.264 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -1.143 8.021 25.943 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -2.136 8.987 24.871 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -0.484 8.386 23.005 1.00 25.00 H new ATOM 0 HG3 ARG A 24 0.213 7.225 24.117 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -1.381 6.000 22.851 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.126 6.253 24.417 1.00 25.00 H new ATOM 0 HE ARG A 24 -3.419 8.151 23.362 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -2.155 5.542 21.301 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -3.350 5.860 20.040 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -4.846 8.511 21.710 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -4.829 7.493 20.266 1.00 25.00 H new ATOM 356 N GLY A 25 2.027 9.915 24.347 1.00 25.00 N ATOM 357 CA GLY A 25 3.461 9.678 24.321 1.00 25.00 C ATOM 358 C GLY A 25 3.879 8.392 23.638 1.00 25.00 C ATOM 359 O GLY A 25 3.053 7.562 23.243 1.00 25.00 O ATOM 0 H GLY A 25 1.678 10.482 23.574 1.00 25.00 H new ATOM 0 HA2 GLY A 25 3.944 10.515 23.817 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.832 9.666 25.346 1.00 25.00 H new ATOM 363 N PHE A 26 5.188 8.235 23.489 1.00 25.00 N ATOM 364 CA PHE A 26 5.773 7.087 22.803 1.00 25.00 C ATOM 365 C PHE A 26 7.201 6.833 23.284 1.00 25.00 C ATOM 366 O PHE A 26 7.830 7.688 23.910 1.00 25.00 O ATOM 367 CB PHE A 26 5.780 7.341 21.292 1.00 25.00 C ATOM 368 CG PHE A 26 6.461 8.624 20.900 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.715 9.808 20.758 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.848 8.659 20.671 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.347 11.022 20.403 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.493 9.870 20.315 1.00 25.00 C ATOM 373 CZ PHE A 26 7.740 11.050 20.182 1.00 25.00 C ATOM 0 H PHE A 26 5.876 8.901 23.841 1.00 25.00 H new ATOM 0 HA PHE A 26 5.170 6.207 23.028 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.278 6.509 20.794 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.752 7.360 20.930 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.648 9.790 20.922 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.428 7.753 20.767 1.00 25.00 H new ATOM 0 HE1 PHE A 26 5.765 11.926 20.301 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.560 9.886 20.146 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.227 11.975 19.911 1.00 25.00 H new ATOM 383 N TYR A 27 7.711 5.657 22.959 1.00 25.00 N ATOM 384 CA TYR A 27 9.083 5.269 23.251 1.00 25.00 C ATOM 385 C TYR A 27 9.896 5.480 21.975 1.00 25.00 C ATOM 386 O TYR A 27 9.341 5.462 20.890 1.00 25.00 O ATOM 387 CB TYR A 27 9.133 3.782 23.614 1.00 25.00 C ATOM 388 CG TYR A 27 8.452 3.408 24.919 1.00 25.00 C ATOM 389 CD1 TYR A 27 7.098 2.997 24.950 1.00 25.00 C ATOM 390 CD2 TYR A 27 9.170 3.429 26.135 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.491 2.594 26.171 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.555 3.037 27.354 1.00 25.00 C ATOM 393 CZ TYR A 27 7.223 2.619 27.355 1.00 25.00 C ATOM 394 OH TYR A 27 6.629 2.238 28.531 1.00 25.00 O ATOM 0 H TYR A 27 7.177 4.934 22.478 1.00 25.00 H new ATOM 0 HA TYR A 27 9.475 5.857 24.081 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.672 3.212 22.807 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.177 3.473 23.667 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.520 2.989 24.038 1.00 25.00 H new ATOM 0 HD2 TYR A 27 10.202 3.748 26.138 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.461 2.268 26.180 1.00 25.00 H new ATOM 0 HE2 TYR A 27 9.116 3.062 28.277 1.00 25.00 H new ATOM 0 HH TYR A 27 7.276 2.312 29.263 1.00 25.00 H new ATOM 404 N PHE A 28 11.218 5.588 22.079 1.00 25.00 N ATOM 405 CA PHE A 28 12.053 5.625 20.878 1.00 25.00 C ATOM 406 C PHE A 28 12.860 4.364 20.889 1.00 25.00 C ATOM 407 O PHE A 28 12.966 3.661 19.912 1.00 25.00 O ATOM 408 CB PHE A 28 13.014 6.817 20.882 1.00 25.00 C ATOM 409 CG PHE A 28 13.047 7.568 19.581 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.950 8.349 19.177 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.178 7.492 18.741 1.00 25.00 C ATOM 412 CE1 PHE A 28 11.978 9.056 17.949 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.217 8.202 17.515 1.00 25.00 C ATOM 414 CZ PHE A 28 13.115 8.982 17.120 1.00 25.00 C ATOM 0 H PHE A 28 11.727 5.650 22.961 1.00 25.00 H new ATOM 0 HA PHE A 28 11.420 5.720 19.996 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.727 7.502 21.680 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.019 6.462 21.113 1.00 25.00 H new ATOM 0 HD1 PHE A 28 11.077 8.411 19.809 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.023 6.887 19.035 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.128 9.651 17.649 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.092 8.144 16.885 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.140 9.522 16.185 1.00 25.00 H new ATOM 424 N ASN A 29 13.456 4.116 22.039 1.00 25.00 N ATOM 425 CA ASN A 29 14.392 3.023 22.224 1.00 25.00 C ATOM 426 C ASN A 29 14.104 2.288 23.507 1.00 25.00 C ATOM 427 O ASN A 29 14.979 1.675 24.097 1.00 25.00 O ATOM 428 CB ASN A 29 15.805 3.595 22.234 1.00 25.00 C ATOM 429 CG ASN A 29 15.978 4.719 23.226 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.625 5.866 22.962 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.503 4.415 24.362 1.00 25.00 N ATOM 0 H ASN A 29 13.303 4.673 22.880 1.00 25.00 H new ATOM 0 HA ASN A 29 14.291 2.308 21.408 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.512 2.799 22.468 1.00 25.00 H new ATOM 0 HB3 ASN A 29 16.052 3.957 21.236 1.00 25.00 H new ATOM 0 HD21 ASN A 29 16.636 5.136 25.072 1.00 25.00 H new ATOM 0 HD22 ASN A 29 16.786 3.454 24.552 1.00 25.00 H new ATOM 438 N ARG A 30 12.842 2.365 23.913 1.00 25.00 N ATOM 439 CA ARG A 30 12.339 1.662 25.099 1.00 25.00 C ATOM 440 C ARG A 30 13.266 1.788 26.314 1.00 25.00 C ATOM 441 O ARG A 30 13.728 0.791 26.854 1.00 25.00 O ATOM 442 CB ARG A 30 12.148 0.198 24.723 1.00 25.00 C ATOM 443 CG ARG A 30 11.537 0.045 23.348 1.00 25.00 C ATOM 444 CD ARG A 30 10.827 -1.284 23.181 1.00 25.00 C ATOM 445 NE ARG A 30 11.745 -2.428 23.308 1.00 25.00 N ATOM 446 CZ ARG A 30 11.403 -3.703 23.165 1.00 25.00 C ATOM 447 NH1 ARG A 30 10.178 -4.071 22.875 1.00 25.00 N ATOM 448 NH2 ARG A 30 12.314 -4.627 23.315 1.00 25.00 N ATOM 0 H ARG A 30 12.133 2.917 23.431 1.00 25.00 H new ATOM 0 HA ARG A 30 11.397 2.120 25.400 1.00 25.00 H new ATOM 0 HB2 ARG A 30 13.110 -0.313 24.752 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.508 -0.286 25.461 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.831 0.857 23.174 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.318 0.135 22.593 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.039 -1.369 23.929 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.344 -1.315 22.204 1.00 25.00 H new ATOM 0 HE ARG A 30 12.721 -2.225 23.523 1.00 25.00 H new ATOM 0 HH11 ARG A 30 9.450 -3.367 22.751 1.00 25.00 H new ATOM 0 HH12 ARG A 30 9.953 -5.061 22.773 1.00 25.00 H new ATOM 0 HH21 ARG A 30 13.274 -4.365 23.539 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.065 -5.610 23.208 1.00 25.00 H new ATOM 462 N PRO A 31 13.623 3.031 26.688 1.00 25.00 N ATOM 463 CA PRO A 31 14.738 3.115 27.637 1.00 25.00 C ATOM 464 C PRO A 31 14.467 2.654 29.061 1.00 25.00 C ATOM 465 O PRO A 31 15.298 1.979 29.660 1.00 25.00 O ATOM 466 CB PRO A 31 15.083 4.607 27.627 1.00 25.00 C ATOM 467 CG PRO A 31 13.818 5.295 27.213 1.00 25.00 C ATOM 468 CD PRO A 31 13.206 4.362 26.208 1.00 25.00 C ATOM 0 HA PRO A 31 15.529 2.434 27.324 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.411 4.943 28.611 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.894 4.820 26.931 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.155 5.456 28.063 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.020 6.273 26.777 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.121 4.458 26.178 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.571 4.560 25.200 1.00 25.00 H new ATOM 662 N GLY A 43 15.939 0.730 18.692 1.00 25.00 N ATOM 663 CA GLY A 43 14.625 1.327 18.766 1.00 25.00 C ATOM 664 C GLY A 43 13.976 1.542 17.427 1.00 25.00 C ATOM 665 O GLY A 43 14.417 0.989 16.421 1.00 25.00 O ATOM 0 HA2 GLY A 43 13.981 0.690 19.372 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.701 2.285 19.280 1.00 25.00 H new ATOM 669 N ILE A 44 12.948 2.378 17.418 1.00 25.00 N ATOM 670 CA ILE A 44 12.181 2.706 16.218 1.00 25.00 C ATOM 671 C ILE A 44 13.082 3.302 15.145 1.00 25.00 C ATOM 672 O ILE A 44 12.887 3.070 13.969 1.00 25.00 O ATOM 673 CB ILE A 44 11.013 3.693 16.576 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.108 3.944 15.364 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.548 5.049 17.099 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.216 2.783 14.989 1.00 25.00 C ATOM 0 H ILE A 44 12.616 2.856 18.255 1.00 25.00 H new ATOM 0 HA ILE A 44 11.750 1.787 15.820 1.00 25.00 H new ATOM 0 HB ILE A 44 10.434 3.216 17.366 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.483 4.813 15.569 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.733 4.196 14.507 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.710 5.704 17.336 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.144 4.883 17.997 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.168 5.515 16.333 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.613 3.053 14.122 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.830 1.915 14.748 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.561 2.543 15.826 1.00 25.00 H new ATOM 688 N VAL A 45 14.119 4.009 15.558 1.00 25.00 N ATOM 689 CA VAL A 45 15.076 4.574 14.615 1.00 25.00 C ATOM 690 C VAL A 45 15.755 3.475 13.783 1.00 25.00 C ATOM 691 O VAL A 45 16.001 3.660 12.601 1.00 25.00 O ATOM 692 CB VAL A 45 16.096 5.500 15.349 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.848 4.746 16.456 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.063 6.147 14.358 1.00 25.00 C ATOM 0 H VAL A 45 14.322 4.207 16.538 1.00 25.00 H new ATOM 0 HA VAL A 45 14.536 5.202 13.906 1.00 25.00 H new ATOM 0 HB VAL A 45 15.530 6.298 15.830 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.549 5.422 16.945 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.135 4.370 17.190 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.394 3.910 16.020 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.762 6.787 14.897 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.615 5.370 13.829 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.502 6.746 13.641 1.00 25.00 H new ATOM 704 N GLU A 46 15.981 2.298 14.348 1.00 25.00 N ATOM 705 CA GLU A 46 16.571 1.214 13.565 1.00 25.00 C ATOM 706 C GLU A 46 15.550 0.614 12.620 1.00 25.00 C ATOM 707 O GLU A 46 15.905 0.024 11.614 1.00 25.00 O ATOM 708 CB GLU A 46 17.123 0.099 14.441 1.00 25.00 C ATOM 709 CG GLU A 46 18.129 0.553 15.470 1.00 25.00 C ATOM 710 CD GLU A 46 19.056 -0.573 15.910 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.966 -0.287 16.702 1.00 25.00 O ATOM 712 OE2 GLU A 46 18.792 -1.759 15.580 1.00 25.00 O ATOM 0 H GLU A 46 15.773 2.069 15.320 1.00 25.00 H new ATOM 0 HA GLU A 46 17.393 1.659 13.004 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.293 -0.389 14.953 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.589 -0.651 13.802 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.723 1.369 15.059 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.603 0.948 16.339 1.00 25.00 H new ATOM 719 N GLU A 47 14.277 0.751 12.960 1.00 25.00 N ATOM 720 CA GLU A 47 13.217 0.158 12.157 1.00 25.00 C ATOM 721 C GLU A 47 12.800 1.087 11.014 1.00 25.00 C ATOM 722 O GLU A 47 12.382 0.621 9.978 1.00 25.00 O ATOM 723 CB GLU A 47 11.994 -0.181 13.028 1.00 25.00 C ATOM 724 CG GLU A 47 12.319 -0.901 14.345 1.00 25.00 C ATOM 725 CD GLU A 47 13.162 -2.135 14.152 1.00 25.00 C ATOM 726 OE1 GLU A 47 12.756 -3.153 13.678 1.00 25.00 O ATOM 727 OE2 GLU A 47 14.359 -2.016 14.636 1.00 25.00 O ATOM 0 H GLU A 47 13.954 1.264 13.780 1.00 25.00 H new ATOM 0 HA GLU A 47 13.610 -0.763 11.727 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.462 0.742 13.257 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.314 -0.805 12.448 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.841 -0.212 15.009 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.388 -1.178 14.840 1.00 25.00 H new ATOM 734 N CYS A 48 12.904 2.397 11.226 1.00 25.00 N ATOM 735 CA CYS A 48 12.440 3.379 10.236 1.00 25.00 C ATOM 736 C CYS A 48 13.521 4.226 9.553 1.00 25.00 C ATOM 737 O CYS A 48 13.250 4.827 8.534 1.00 25.00 O ATOM 738 CB CYS A 48 11.449 4.330 10.899 1.00 25.00 C ATOM 739 SG CYS A 48 9.983 3.503 11.585 1.00 25.00 S ATOM 0 H CYS A 48 13.304 2.807 12.070 1.00 25.00 H new ATOM 0 HA CYS A 48 11.998 2.773 9.445 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.957 4.870 11.698 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.127 5.072 10.168 1.00 25.00 H new ATOM 744 N CYS A 49 14.725 4.302 10.109 1.00 25.00 N ATOM 745 CA CYS A 49 15.794 5.107 9.492 1.00 25.00 C ATOM 746 C CYS A 49 16.853 4.193 8.880 1.00 25.00 C ATOM 747 O CYS A 49 17.332 4.428 7.781 1.00 25.00 O ATOM 748 CB CYS A 49 16.426 6.051 10.526 1.00 25.00 C ATOM 749 SG CYS A 49 17.547 7.317 9.830 1.00 25.00 S ATOM 0 H CYS A 49 14.991 3.828 10.972 1.00 25.00 H new ATOM 0 HA CYS A 49 15.359 5.715 8.699 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.628 6.554 11.072 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.981 5.454 11.250 1.00 25.00 H new ATOM 754 N PHE A 50 17.190 3.121 9.586 1.00 25.00 N ATOM 755 CA PHE A 50 18.153 2.139 9.076 1.00 25.00 C ATOM 756 C PHE A 50 17.432 1.037 8.290 1.00 25.00 C ATOM 757 O PHE A 50 18.065 0.213 7.625 1.00 25.00 O ATOM 758 CB PHE A 50 18.943 1.518 10.231 1.00 25.00 C ATOM 759 CG PHE A 50 19.826 2.501 10.965 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.164 2.689 10.573 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.331 3.236 12.058 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.000 3.599 11.271 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.153 4.132 12.766 1.00 25.00 C ATOM 764 CZ PHE A 50 21.489 4.320 12.373 1.00 25.00 C ATOM 0 H PHE A 50 16.816 2.905 10.510 1.00 25.00 H new ATOM 0 HA PHE A 50 18.844 2.654 8.409 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.244 1.073 10.939 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.561 0.709 9.842 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.558 2.136 9.733 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.301 3.110 12.359 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.025 3.740 10.960 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.757 4.675 13.611 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.121 5.011 12.910 1.00 25.00 H new ATOM 774 N ARG A 51 16.107 1.032 8.374 1.00 25.00 N ATOM 775 CA ARG A 51 15.248 0.086 7.652 1.00 25.00 C ATOM 776 C ARG A 51 14.005 0.874 7.286 1.00 25.00 C ATOM 777 O ARG A 51 13.897 2.026 7.662 1.00 25.00 O ATOM 778 CB ARG A 51 14.858 -1.117 8.532 1.00 25.00 C ATOM 779 CG ARG A 51 15.999 -2.058 8.875 1.00 25.00 C ATOM 780 CD ARG A 51 16.508 -2.803 7.643 1.00 25.00 C ATOM 781 NE ARG A 51 17.639 -3.684 7.973 1.00 25.00 N ATOM 782 CZ ARG A 51 18.310 -4.425 7.098 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.009 -4.446 5.822 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.307 -5.155 7.513 1.00 25.00 N ATOM 0 H ARG A 51 15.587 1.692 8.952 1.00 25.00 H new ATOM 0 HA ARG A 51 15.764 -0.320 6.782 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.424 -0.744 9.459 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.080 -1.684 8.021 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.816 -1.491 9.321 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.665 -2.777 9.623 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.699 -3.394 7.214 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.815 -2.084 6.883 1.00 25.00 H new ATOM 0 HE ARG A 51 17.931 -3.729 8.949 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.236 -3.880 5.471 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.548 -5.028 5.180 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.564 -5.153 8.500 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.830 -5.728 6.851 1.00 25.00 H new ATOM 798 N SER A 52 13.092 0.245 6.567 1.00 25.00 N ATOM 799 CA SER A 52 11.816 0.863 6.191 1.00 25.00 C ATOM 800 C SER A 52 10.746 0.377 7.163 1.00 25.00 C ATOM 801 O SER A 52 10.856 -0.743 7.679 1.00 25.00 O ATOM 802 CB SER A 52 11.446 0.453 4.764 1.00 25.00 C ATOM 803 OG SER A 52 10.187 0.971 4.395 1.00 25.00 O ATOM 0 H SER A 52 13.207 -0.709 6.224 1.00 25.00 H new ATOM 0 HA SER A 52 11.895 1.949 6.233 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.207 0.811 4.071 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.432 -0.634 4.687 1.00 25.00 H new ATOM 0 HG SER A 52 9.976 0.696 3.479 1.00 25.00 H new ATOM 809 N CYS A 53 9.722 1.185 7.412 1.00 25.00 N ATOM 810 CA CYS A 53 8.653 0.807 8.335 1.00 25.00 C ATOM 811 C CYS A 53 7.299 1.380 7.924 1.00 25.00 C ATOM 812 O CYS A 53 7.214 2.351 7.185 1.00 25.00 O ATOM 813 CB CYS A 53 8.984 1.295 9.747 1.00 25.00 C ATOM 814 SG CYS A 53 8.846 3.100 9.955 1.00 25.00 S ATOM 0 H CYS A 53 9.607 2.106 6.989 1.00 25.00 H new ATOM 0 HA CYS A 53 8.584 -0.281 8.310 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.316 0.805 10.456 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.999 0.986 9.999 1.00 25.00 H new ATOM 819 N ASP A 54 6.247 0.781 8.457 1.00 25.00 N ATOM 820 CA ASP A 54 4.880 1.255 8.242 1.00 25.00 C ATOM 821 C ASP A 54 4.474 2.109 9.430 1.00 25.00 C ATOM 822 O ASP A 54 5.019 1.942 10.521 1.00 25.00 O ATOM 823 CB ASP A 54 3.917 0.070 8.172 1.00 25.00 C ATOM 824 CG ASP A 54 4.149 -0.796 6.963 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.559 -1.961 7.145 1.00 25.00 O ATOM 826 OD2 ASP A 54 3.894 -0.328 5.837 1.00 25.00 O ATOM 0 H ASP A 54 6.311 -0.046 9.050 1.00 25.00 H new ATOM 0 HA ASP A 54 4.841 1.821 7.311 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.025 -0.534 9.073 1.00 25.00 H new ATOM 0 HB3 ASP A 54 2.892 0.440 8.157 1.00 25.00 H new ATOM 831 N LEU A 55 3.429 2.917 9.269 1.00 25.00 N ATOM 832 CA LEU A 55 2.848 3.669 10.397 1.00 25.00 C ATOM 833 C LEU A 55 2.363 2.696 11.455 1.00 25.00 C ATOM 834 O LEU A 55 2.293 3.006 12.633 1.00 25.00 O ATOM 835 CB LEU A 55 1.670 4.544 9.926 1.00 25.00 C ATOM 836 CG LEU A 55 0.211 4.041 9.972 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.730 5.240 9.884 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.097 3.076 8.814 1.00 25.00 C ATOM 0 H LEU A 55 2.963 3.073 8.375 1.00 25.00 H new ATOM 0 HA LEU A 55 3.617 4.320 10.813 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.705 5.462 10.513 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.876 4.819 8.892 1.00 25.00 H new ATOM 0 HG LEU A 55 0.068 3.502 10.908 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.763 4.895 9.916 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.545 5.910 10.724 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.554 5.773 8.949 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.133 2.745 8.882 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.059 3.587 7.864 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.565 2.212 8.875 1.00 25.00 H new ATOM 850 N ALA A 56 2.012 1.513 10.994 1.00 25.00 N ATOM 851 CA ALA A 56 1.478 0.470 11.831 1.00 25.00 C ATOM 852 C ALA A 56 2.579 -0.139 12.714 1.00 25.00 C ATOM 853 O ALA A 56 2.387 -0.342 13.907 1.00 25.00 O ATOM 854 CB ALA A 56 0.847 -0.554 10.927 1.00 25.00 C ATOM 0 H ALA A 56 2.093 1.250 10.012 1.00 25.00 H new ATOM 0 HA ALA A 56 0.727 0.866 12.514 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.430 -1.362 11.528 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.052 -0.086 10.347 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.601 -0.956 10.251 1.00 25.00 H new ATOM 860 N LEU A 57 3.754 -0.359 12.133 1.00 25.00 N ATOM 861 CA LEU A 57 4.916 -0.835 12.888 1.00 25.00 C ATOM 862 C LEU A 57 5.302 0.259 13.874 1.00 25.00 C ATOM 863 O LEU A 57 5.599 0.011 15.038 1.00 25.00 O ATOM 864 CB LEU A 57 6.079 -1.128 11.919 1.00 25.00 C ATOM 865 CG LEU A 57 7.388 -1.730 12.475 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.157 -2.372 11.318 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.299 -0.708 13.169 1.00 25.00 C ATOM 0 H LEU A 57 3.931 -0.216 11.139 1.00 25.00 H new ATOM 0 HA LEU A 57 4.684 -1.756 13.423 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.705 -1.807 11.153 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.334 -0.193 11.420 1.00 25.00 H new ATOM 0 HG LEU A 57 7.104 -2.458 13.235 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.085 -2.803 11.693 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.549 -3.157 10.868 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.385 -1.615 10.568 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.197 -1.208 13.532 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.579 0.071 12.460 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.769 -0.260 14.009 1.00 25.00 H new ATOM 879 N LEU A 58 5.278 1.482 13.386 1.00 25.00 N ATOM 880 CA LEU A 58 5.636 2.646 14.155 1.00 25.00 C ATOM 881 C LEU A 58 4.730 2.861 15.370 1.00 25.00 C ATOM 882 O LEU A 58 5.196 3.208 16.455 1.00 25.00 O ATOM 883 CB LEU A 58 5.591 3.810 13.174 1.00 25.00 C ATOM 884 CG LEU A 58 6.152 5.140 13.612 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.735 5.849 12.409 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.081 5.980 14.229 1.00 25.00 C ATOM 0 H LEU A 58 5.004 1.694 12.427 1.00 25.00 H new ATOM 0 HA LEU A 58 6.628 2.536 14.593 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.124 3.506 12.273 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.550 3.966 12.891 1.00 25.00 H new ATOM 0 HG LEU A 58 6.931 4.975 14.357 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.143 6.812 12.717 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.529 5.240 11.977 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.954 6.007 11.666 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.502 6.936 14.540 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.289 6.152 13.501 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.670 5.465 15.097 1.00 25.00 H new ATOM 898 N GLU A 59 3.452 2.582 15.198 1.00 25.00 N ATOM 899 CA GLU A 59 2.458 2.701 16.264 1.00 25.00 C ATOM 900 C GLU A 59 2.741 1.794 17.461 1.00 25.00 C ATOM 901 O GLU A 59 2.324 2.085 18.578 1.00 25.00 O ATOM 902 CB GLU A 59 1.077 2.375 15.684 1.00 25.00 C ATOM 903 CG GLU A 59 -0.100 2.672 16.605 1.00 25.00 C ATOM 904 CD GLU A 59 -0.691 1.429 17.216 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.626 0.847 16.748 1.00 25.00 O ATOM 906 OE2 GLU A 59 -0.125 1.064 18.324 1.00 25.00 O ATOM 0 H GLU A 59 3.065 2.263 14.310 1.00 25.00 H new ATOM 0 HA GLU A 59 2.500 3.724 16.638 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.946 2.939 14.760 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.052 1.318 15.419 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.227 3.342 17.400 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -0.872 3.197 16.043 1.00 25.00 H new ATOM 914 N THR A 60 3.455 0.701 17.252 1.00 25.00 N ATOM 915 CA THR A 60 3.739 -0.234 18.345 1.00 25.00 C ATOM 916 C THR A 60 4.627 0.390 19.423 1.00 25.00 C ATOM 917 O THR A 60 4.705 -0.110 20.539 1.00 25.00 O ATOM 918 CB THR A 60 4.377 -1.531 17.830 1.00 25.00 C ATOM 919 OG1 THR A 60 5.702 -1.269 17.360 1.00 25.00 O ATOM 920 CG2 THR A 60 3.549 -2.103 16.682 1.00 25.00 C ATOM 0 H THR A 60 3.848 0.435 16.349 1.00 25.00 H new ATOM 0 HA THR A 60 2.776 -0.474 18.796 1.00 25.00 H new ATOM 0 HB THR A 60 4.412 -2.250 18.649 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.658 -0.797 16.502 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.010 -3.023 16.324 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.539 -2.316 17.033 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.505 -1.379 15.869 1.00 25.00 H new ATOM 928 N TYR A 61 5.286 1.491 19.085 1.00 25.00 N ATOM 929 CA TYR A 61 6.123 2.206 20.042 1.00 25.00 C ATOM 930 C TYR A 61 5.342 3.213 20.899 1.00 25.00 C ATOM 931 O TYR A 61 5.944 3.888 21.732 1.00 25.00 O ATOM 932 CB TYR A 61 7.259 2.919 19.308 1.00 25.00 C ATOM 933 CG TYR A 61 8.451 2.019 19.062 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.564 2.054 19.930 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.475 1.123 17.971 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.681 1.205 19.723 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.596 0.278 17.743 1.00 25.00 C ATOM 938 CZ TYR A 61 10.683 0.320 18.629 1.00 25.00 C ATOM 939 OH TYR A 61 11.756 -0.505 18.413 1.00 25.00 O ATOM 0 H TYR A 61 5.258 1.909 18.155 1.00 25.00 H new ATOM 0 HA TYR A 61 6.525 1.458 20.726 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.890 3.295 18.354 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.576 3.784 19.891 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.565 2.739 20.765 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.630 1.079 17.300 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.523 1.237 20.399 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.610 -0.390 16.895 1.00 25.00 H new ATOM 0 HH TYR A 61 11.593 -1.052 17.616 1.00 25.00 H new ATOM 949 N CYS A 62 4.027 3.310 20.736 1.00 25.00 N ATOM 950 CA CYS A 62 3.230 4.207 21.585 1.00 25.00 C ATOM 951 C CYS A 62 3.368 3.777 23.046 1.00 25.00 C ATOM 952 O CYS A 62 3.555 2.602 23.348 1.00 25.00 O ATOM 953 CB CYS A 62 1.750 4.211 21.187 1.00 25.00 C ATOM 954 SG CYS A 62 1.404 4.894 19.530 1.00 25.00 S ATOM 0 H CYS A 62 3.492 2.792 20.039 1.00 25.00 H new ATOM 0 HA CYS A 62 3.610 5.220 21.450 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.374 3.189 21.229 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.191 4.786 21.925 1.00 25.00 H new ATOM 959 N ALA A 63 3.316 4.742 23.952 1.00 25.00 N ATOM 960 CA ALA A 63 3.584 4.473 25.358 1.00 25.00 C ATOM 961 C ALA A 63 2.464 3.697 26.058 1.00 25.00 C ATOM 962 O ALA A 63 2.697 3.045 27.074 1.00 25.00 O ATOM 963 CB ALA A 63 3.867 5.783 26.082 1.00 25.00 C ATOM 0 H ALA A 63 3.092 5.714 23.741 1.00 25.00 H new ATOM 0 HA ALA A 63 4.461 3.826 25.398 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.067 5.581 27.134 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.735 6.267 25.633 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.001 6.440 25.997 1.00 25.00 H new