USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 770 SER OG : rot 134:sc= 0.00574 USER MOD Set 1.2: A 772 CYS SG : rot 180:sc= 0.00518 USER MOD Set 2.1: A 760 CYS SG : rot 120:sc= 0.659 USER MOD Set 2.2: A 763 CYS SG : rot -62:sc= 1.42 USER MOD Set 2.3: A 765 LYS NZ :NH3+ -166:sc= 0 (180deg=0) USER MOD Set 2.4: A 776 HIS : no HD1:sc= 1.17 K(o=3.4,f=-5.7!) USER MOD Set 2.5: A 780 HIS : no HD1:sc= 0.124 K(o=3.4,f=-1!) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 768 THR OG1 : rot 180:sc= 0 USER MOD Single : A 769 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.27) USER MOD Single : A 771 SER OG : rot 180:sc= 0 USER MOD Single : A 774 SER OG : rot 86:sc= 0.0142 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 12.370 6.490 -2.550 1.00 0.00 N ATOM 118 CA TYR A 758 11.883 5.699 -1.426 1.00 0.00 C ATOM 119 C TYR A 758 10.489 5.148 -1.712 1.00 0.00 C ATOM 120 O TYR A 758 9.482 5.768 -1.372 1.00 0.00 O ATOM 121 CB TYR A 758 11.857 6.545 -0.152 1.00 0.00 C ATOM 122 CG TYR A 758 13.116 7.354 0.063 1.00 0.00 C ATOM 123 CD1 TYR A 758 14.370 6.766 -0.049 1.00 0.00 C ATOM 124 CD2 TYR A 758 13.052 8.705 0.379 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.524 7.501 0.147 1.00 0.00 C ATOM 126 CE2 TYR A 758 14.200 9.448 0.575 1.00 0.00 C ATOM 127 CZ TYR A 758 15.433 8.842 0.459 1.00 0.00 C ATOM 128 OH TYR A 758 16.579 9.578 0.655 1.00 0.00 O ATOM 0 HA TYR A 758 12.564 4.860 -1.283 1.00 0.00 H new ATOM 0 HB2 TYR A 758 11.003 7.221 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.705 5.890 0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 758 14.444 5.717 -0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.088 9.183 0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 758 16.491 7.029 0.057 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.132 10.498 0.818 1.00 0.00 H new ATOM 0 HH TYR A 758 16.340 10.505 0.866 1.00 0.00 H new ATOM 138 N VAL A 759 10.440 3.977 -2.339 1.00 0.00 N ATOM 139 CA VAL A 759 9.172 3.339 -2.671 1.00 0.00 C ATOM 140 C VAL A 759 9.133 1.900 -2.170 1.00 0.00 C ATOM 141 O VAL A 759 10.061 1.124 -2.403 1.00 0.00 O ATOM 142 CB VAL A 759 8.918 3.349 -4.190 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.556 2.751 -4.508 1.00 0.00 C ATOM 144 CG2 VAL A 759 9.030 4.764 -4.738 1.00 0.00 C ATOM 0 H VAL A 759 11.265 3.451 -2.627 1.00 0.00 H new ATOM 0 HA VAL A 759 8.390 3.915 -2.176 1.00 0.00 H new ATOM 0 HB VAL A 759 9.678 2.735 -4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.394 2.767 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.518 1.722 -4.150 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.778 3.335 -4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.848 4.753 -5.813 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.293 5.402 -4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 759 10.030 5.151 -4.543 1.00 0.00 H new ATOM 154 N CYS A 760 8.053 1.548 -1.481 1.00 0.00 N ATOM 155 CA CYS A 760 7.891 0.201 -0.946 1.00 0.00 C ATOM 156 C CYS A 760 7.512 -0.781 -2.051 1.00 0.00 C ATOM 157 O CYS A 760 6.426 -0.696 -2.624 1.00 0.00 O ATOM 158 CB CYS A 760 6.824 0.190 0.150 1.00 0.00 C ATOM 159 SG CYS A 760 6.891 -1.270 1.238 1.00 0.00 S ATOM 0 H CYS A 760 7.276 2.177 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 760 8.844 -0.111 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.933 1.088 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.840 0.238 -0.316 1.00 0.00 H new ATOM 0 HG CYS A 760 7.093 -0.888 2.464 1.00 0.00 H new ATOM 164 N GLN A 761 8.414 -1.712 -2.343 1.00 0.00 N ATOM 165 CA GLN A 761 8.174 -2.709 -3.379 1.00 0.00 C ATOM 166 C GLN A 761 7.484 -3.940 -2.801 1.00 0.00 C ATOM 167 O GLN A 761 6.777 -4.656 -3.509 1.00 0.00 O ATOM 168 CB GLN A 761 9.492 -3.114 -4.042 1.00 0.00 C ATOM 169 CG GLN A 761 10.224 -1.955 -4.699 1.00 0.00 C ATOM 170 CD GLN A 761 11.271 -2.414 -5.694 1.00 0.00 C ATOM 171 OE1 GLN A 761 12.429 -2.635 -5.337 1.00 0.00 O ATOM 172 NE2 GLN A 761 10.870 -2.561 -6.951 1.00 0.00 N ATOM 0 H GLN A 761 9.317 -1.797 -1.877 1.00 0.00 H new ATOM 0 HA GLN A 761 7.519 -2.266 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.142 -3.566 -3.293 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.292 -3.879 -4.793 1.00 0.00 H new ATOM 0 HG2 GLN A 761 9.502 -1.315 -5.207 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.701 -1.349 -3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 761 9.901 -2.367 -7.203 1.00 0.00 H new ATOM 0 HE22 GLN A 761 11.531 -2.868 -7.665 1.00 0.00 H new ATOM 181 N GLU A 762 7.693 -4.178 -1.510 1.00 0.00 N ATOM 182 CA GLU A 762 7.091 -5.323 -0.837 1.00 0.00 C ATOM 183 C GLU A 762 5.584 -5.360 -1.070 1.00 0.00 C ATOM 184 O GLU A 762 5.028 -6.389 -1.457 1.00 0.00 O ATOM 185 CB GLU A 762 7.385 -5.274 0.663 1.00 0.00 C ATOM 186 CG GLU A 762 8.772 -5.775 1.029 1.00 0.00 C ATOM 187 CD GLU A 762 9.028 -7.189 0.543 1.00 0.00 C ATOM 188 OE1 GLU A 762 8.045 -7.928 0.326 1.00 0.00 O ATOM 189 OE2 GLU A 762 10.210 -7.557 0.381 1.00 0.00 O ATOM 0 H GLU A 762 8.274 -3.593 -0.909 1.00 0.00 H new ATOM 0 HA GLU A 762 7.529 -6.229 -1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 762 7.275 -4.248 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.641 -5.872 1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 762 9.520 -5.107 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 762 8.893 -5.739 2.112 1.00 0.00 H new ATOM 196 N CYS A 763 4.926 -4.230 -0.832 1.00 0.00 N ATOM 197 CA CYS A 763 3.483 -4.131 -1.014 1.00 0.00 C ATOM 198 C CYS A 763 3.147 -3.298 -2.247 1.00 0.00 C ATOM 199 O CYS A 763 2.096 -3.476 -2.862 1.00 0.00 O ATOM 200 CB CYS A 763 2.833 -3.513 0.225 1.00 0.00 C ATOM 201 SG CYS A 763 3.361 -1.803 0.568 1.00 0.00 S ATOM 0 H CYS A 763 5.370 -3.369 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 763 3.090 -5.137 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.750 -3.529 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.064 -4.134 1.091 1.00 0.00 H new ATOM 0 HG CYS A 763 4.638 -1.783 0.808 1.00 0.00 H new ATOM 206 N GLY A 764 4.047 -2.387 -2.604 1.00 0.00 N ATOM 207 CA GLY A 764 3.828 -1.540 -3.762 1.00 0.00 C ATOM 208 C GLY A 764 3.300 -0.170 -3.386 1.00 0.00 C ATOM 209 O GLY A 764 2.594 0.468 -4.168 1.00 0.00 O ATOM 0 H GLY A 764 4.925 -2.220 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.764 -1.428 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.122 -2.026 -4.436 1.00 0.00 H new ATOM 213 N LYS A 765 3.642 0.286 -2.186 1.00 0.00 N ATOM 214 CA LYS A 765 3.199 1.589 -1.707 1.00 0.00 C ATOM 215 C LYS A 765 4.224 2.669 -2.039 1.00 0.00 C ATOM 216 O LYS A 765 5.421 2.492 -1.812 1.00 0.00 O ATOM 217 CB LYS A 765 2.959 1.546 -0.196 1.00 0.00 C ATOM 218 CG LYS A 765 2.556 2.886 0.395 1.00 0.00 C ATOM 219 CD LYS A 765 2.316 2.786 1.892 1.00 0.00 C ATOM 220 CE LYS A 765 1.084 1.950 2.204 1.00 0.00 C ATOM 221 NZ LYS A 765 0.586 2.192 3.586 1.00 0.00 N ATOM 0 H LYS A 765 4.226 -0.229 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 765 2.264 1.834 -2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.180 0.815 0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 765 3.867 1.199 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 765 3.337 3.621 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.651 3.244 -0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 765 3.189 2.344 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 765 2.194 3.785 2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 765 0.296 2.183 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 765 1.322 0.893 2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -0.094 1.449 3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 1.386 2.177 4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 0.118 3.120 3.629 1.00 0.00 H new ATOM 235 N ALA A 766 3.747 3.787 -2.575 1.00 0.00 N ATOM 236 CA ALA A 766 4.623 4.896 -2.934 1.00 0.00 C ATOM 237 C ALA A 766 4.184 6.186 -2.250 1.00 0.00 C ATOM 238 O ALA A 766 2.993 6.410 -2.031 1.00 0.00 O ATOM 239 CB ALA A 766 4.648 5.080 -4.444 1.00 0.00 C ATOM 0 H ALA A 766 2.759 3.949 -2.770 1.00 0.00 H new ATOM 0 HA ALA A 766 5.630 4.658 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.306 5.911 -4.698 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.016 4.169 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.640 5.292 -4.801 1.00 0.00 H new ATOM 245 N PHE A 767 5.152 7.031 -1.913 1.00 0.00 N ATOM 246 CA PHE A 767 4.866 8.298 -1.251 1.00 0.00 C ATOM 247 C PHE A 767 5.309 9.475 -2.115 1.00 0.00 C ATOM 248 O PHE A 767 5.870 9.292 -3.195 1.00 0.00 O ATOM 249 CB PHE A 767 5.565 8.357 0.109 1.00 0.00 C ATOM 250 CG PHE A 767 5.290 7.163 0.977 1.00 0.00 C ATOM 251 CD1 PHE A 767 4.074 7.026 1.625 1.00 0.00 C ATOM 252 CD2 PHE A 767 6.249 6.176 1.144 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.817 5.928 2.424 1.00 0.00 C ATOM 254 CE2 PHE A 767 5.998 5.076 1.942 1.00 0.00 C ATOM 255 CZ PHE A 767 4.782 4.952 2.583 1.00 0.00 C ATOM 0 H PHE A 767 6.142 6.861 -2.088 1.00 0.00 H new ATOM 0 HA PHE A 767 3.789 8.366 -1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.640 8.442 -0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.247 9.258 0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 767 3.317 7.787 1.505 1.00 0.00 H new ATOM 0 HD2 PHE A 767 7.202 6.268 0.645 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.864 5.833 2.923 1.00 0.00 H new ATOM 0 HE2 PHE A 767 6.753 4.314 2.064 1.00 0.00 H new ATOM 0 HZ PHE A 767 4.585 4.093 3.208 1.00 0.00 H new ATOM 265 N THR A 768 5.052 10.687 -1.631 1.00 0.00 N ATOM 266 CA THR A 768 5.421 11.894 -2.358 1.00 0.00 C ATOM 267 C THR A 768 6.478 12.690 -1.600 1.00 0.00 C ATOM 268 O THR A 768 7.622 12.796 -2.041 1.00 0.00 O ATOM 269 CB THR A 768 4.198 12.796 -2.609 1.00 0.00 C ATOM 270 OG1 THR A 768 3.097 12.009 -3.077 1.00 0.00 O ATOM 271 CG2 THR A 768 4.523 13.878 -3.627 1.00 0.00 C ATOM 0 H THR A 768 4.589 10.858 -0.738 1.00 0.00 H new ATOM 0 HA THR A 768 5.829 11.573 -3.317 1.00 0.00 H new ATOM 0 HB THR A 768 3.928 13.275 -1.668 1.00 0.00 H new ATOM 0 HG1 THR A 768 2.323 12.589 -3.233 1.00 0.00 H new ATOM 0 HG21 THR A 768 3.644 14.502 -3.788 1.00 0.00 H new ATOM 0 HG22 THR A 768 5.342 14.493 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 768 4.816 13.415 -4.569 1.00 0.00 H new ATOM 279 N GLN A 769 6.087 13.248 -0.459 1.00 0.00 N ATOM 280 CA GLN A 769 7.002 14.034 0.360 1.00 0.00 C ATOM 281 C GLN A 769 6.931 13.605 1.821 1.00 0.00 C ATOM 282 O GLN A 769 6.342 14.296 2.653 1.00 0.00 O ATOM 283 CB GLN A 769 6.677 15.524 0.236 1.00 0.00 C ATOM 284 CG GLN A 769 7.850 16.432 0.568 1.00 0.00 C ATOM 285 CD GLN A 769 7.954 16.733 2.050 1.00 0.00 C ATOM 286 OE1 GLN A 769 8.731 16.106 2.771 1.00 0.00 O ATOM 287 NE2 GLN A 769 7.169 17.698 2.515 1.00 0.00 N ATOM 0 H GLN A 769 5.143 13.170 -0.081 1.00 0.00 H new ATOM 0 HA GLN A 769 8.015 13.859 -0.001 1.00 0.00 H new ATOM 0 HB2 GLN A 769 6.344 15.731 -0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 769 5.845 15.762 0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 769 8.774 15.963 0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 769 7.748 17.367 0.018 1.00 0.00 H new ATOM 0 HE21 GLN A 769 6.540 18.193 1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 769 7.196 17.945 3.504 1.00 0.00 H new ATOM 296 N SER A 770 7.534 12.461 2.127 1.00 0.00 N ATOM 297 CA SER A 770 7.535 11.937 3.488 1.00 0.00 C ATOM 298 C SER A 770 8.430 10.707 3.596 1.00 0.00 C ATOM 299 O SER A 770 8.828 10.125 2.587 1.00 0.00 O ATOM 300 CB SER A 770 6.111 11.586 3.923 1.00 0.00 C ATOM 301 OG SER A 770 5.762 10.274 3.516 1.00 0.00 O ATOM 0 H SER A 770 8.028 11.879 1.451 1.00 0.00 H new ATOM 0 HA SER A 770 7.929 12.710 4.148 1.00 0.00 H new ATOM 0 HB2 SER A 770 6.028 11.668 5.007 1.00 0.00 H new ATOM 0 HB3 SER A 770 5.410 12.302 3.494 1.00 0.00 H new ATOM 0 HG SER A 770 5.338 9.802 4.263 1.00 0.00 H new ATOM 307 N SER A 771 8.743 10.317 4.827 1.00 0.00 N ATOM 308 CA SER A 771 9.595 9.158 5.069 1.00 0.00 C ATOM 309 C SER A 771 8.811 8.041 5.752 1.00 0.00 C ATOM 310 O SER A 771 9.367 7.263 6.528 1.00 0.00 O ATOM 311 CB SER A 771 10.797 9.552 5.929 1.00 0.00 C ATOM 312 OG SER A 771 10.383 10.201 7.118 1.00 0.00 O ATOM 0 H SER A 771 8.420 10.786 5.673 1.00 0.00 H new ATOM 0 HA SER A 771 9.951 8.793 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.376 8.663 6.179 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.454 10.211 5.361 1.00 0.00 H new ATOM 0 HG SER A 771 11.170 10.441 7.651 1.00 0.00 H new ATOM 318 N CYS A 772 7.518 7.969 5.457 1.00 0.00 N ATOM 319 CA CYS A 772 6.656 6.948 6.043 1.00 0.00 C ATOM 320 C CYS A 772 7.199 5.551 5.760 1.00 0.00 C ATOM 321 O CYS A 772 6.948 4.611 6.516 1.00 0.00 O ATOM 322 CB CYS A 772 5.234 7.076 5.496 1.00 0.00 C ATOM 323 SG CYS A 772 4.236 8.336 6.324 1.00 0.00 S ATOM 0 H CYS A 772 7.043 8.605 4.816 1.00 0.00 H new ATOM 0 HA CYS A 772 6.637 7.099 7.122 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.285 7.309 4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.733 6.112 5.588 1.00 0.00 H new ATOM 0 HG CYS A 772 3.051 8.371 5.790 1.00 0.00 H new ATOM 329 N LEU A 773 7.942 5.421 4.667 1.00 0.00 N ATOM 330 CA LEU A 773 8.519 4.137 4.283 1.00 0.00 C ATOM 331 C LEU A 773 9.315 3.531 5.434 1.00 0.00 C ATOM 332 O LEU A 773 9.351 2.313 5.603 1.00 0.00 O ATOM 333 CB LEU A 773 9.421 4.307 3.058 1.00 0.00 C ATOM 334 CG LEU A 773 10.183 3.061 2.608 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.248 2.087 1.907 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.339 3.443 1.695 1.00 0.00 C ATOM 0 H LEU A 773 8.159 6.188 4.031 1.00 0.00 H new ATOM 0 HA LEU A 773 7.702 3.459 4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.808 4.654 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.145 5.094 3.271 1.00 0.00 H new ATOM 0 HG LEU A 773 10.591 2.570 3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.808 1.206 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.454 1.788 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.810 2.568 1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.870 2.543 1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.953 3.958 0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.023 4.102 2.230 1.00 0.00 H new ATOM 348 N SER A 774 9.950 4.391 6.224 1.00 0.00 N ATOM 349 CA SER A 774 10.747 3.940 7.359 1.00 0.00 C ATOM 350 C SER A 774 9.928 3.033 8.272 1.00 0.00 C ATOM 351 O SER A 774 10.130 1.818 8.301 1.00 0.00 O ATOM 352 CB SER A 774 11.270 5.141 8.151 1.00 0.00 C ATOM 353 OG SER A 774 12.121 5.946 7.354 1.00 0.00 O ATOM 0 H SER A 774 9.928 5.403 6.099 1.00 0.00 H new ATOM 0 HA SER A 774 11.593 3.371 6.974 1.00 0.00 H new ATOM 0 HB2 SER A 774 10.431 5.737 8.510 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.812 4.793 9.030 1.00 0.00 H new ATOM 0 HG SER A 774 11.582 6.583 6.840 1.00 0.00 H new ATOM 359 N ILE A 775 9.003 3.631 9.015 1.00 0.00 N ATOM 360 CA ILE A 775 8.152 2.877 9.928 1.00 0.00 C ATOM 361 C ILE A 775 7.284 1.878 9.171 1.00 0.00 C ATOM 362 O ILE A 775 6.958 0.808 9.686 1.00 0.00 O ATOM 363 CB ILE A 775 7.244 3.810 10.750 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.087 4.825 11.525 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.375 3.000 11.700 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.283 5.984 12.074 1.00 0.00 C ATOM 0 H ILE A 775 8.824 4.635 9.003 1.00 0.00 H new ATOM 0 HA ILE A 775 8.814 2.338 10.606 1.00 0.00 H new ATOM 0 HB ILE A 775 6.592 4.354 10.066 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.586 4.316 12.350 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.868 5.212 10.870 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.739 3.673 12.274 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.753 2.313 11.127 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.010 2.433 12.380 1.00 0.00 H new ATOM 0 HD11 ILE A 775 7.945 6.664 12.611 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.805 6.517 11.252 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.519 5.607 12.755 1.00 0.00 H new ATOM 378 N HIS A 776 6.914 2.233 7.945 1.00 0.00 N ATOM 379 CA HIS A 776 6.085 1.366 7.115 1.00 0.00 C ATOM 380 C HIS A 776 6.819 0.070 6.782 1.00 0.00 C ATOM 381 O HIS A 776 6.194 -0.962 6.535 1.00 0.00 O ATOM 382 CB HIS A 776 5.687 2.086 5.827 1.00 0.00 C ATOM 383 CG HIS A 776 4.875 1.240 4.894 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.581 0.851 5.165 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.181 0.711 3.687 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.126 0.117 4.166 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.077 0.017 3.255 1.00 0.00 N ATOM 0 H HIS A 776 7.175 3.115 7.504 1.00 0.00 H new ATOM 0 HA HIS A 776 5.184 1.119 7.677 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.118 2.980 6.081 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.589 2.417 5.312 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.119 0.815 3.161 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.143 -0.326 4.104 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.004 -0.492 2.374 1.00 0.00 H new ATOM 395 N ARG A 777 8.146 0.132 6.775 1.00 0.00 N ATOM 396 CA ARG A 777 8.964 -1.036 6.469 1.00 0.00 C ATOM 397 C ARG A 777 9.175 -1.893 7.714 1.00 0.00 C ATOM 398 O ARG A 777 9.394 -3.100 7.619 1.00 0.00 O ATOM 399 CB ARG A 777 10.316 -0.603 5.900 1.00 0.00 C ATOM 400 CG ARG A 777 10.310 -0.414 4.392 1.00 0.00 C ATOM 401 CD ARG A 777 11.714 -0.192 3.852 1.00 0.00 C ATOM 402 NE ARG A 777 12.542 -1.388 3.973 1.00 0.00 N ATOM 403 CZ ARG A 777 12.404 -2.460 3.200 1.00 0.00 C ATOM 404 NH1 ARG A 777 11.475 -2.484 2.255 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.197 -3.510 3.372 1.00 0.00 N ATOM 0 H ARG A 777 8.678 0.978 6.978 1.00 0.00 H new ATOM 0 HA ARG A 777 8.438 -1.632 5.723 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.617 0.331 6.374 1.00 0.00 H new ATOM 0 HB3 ARG A 777 11.066 -1.349 6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.871 -1.291 3.916 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.681 0.438 4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.657 0.105 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.184 0.630 4.391 1.00 0.00 H new ATOM 0 HE ARG A 777 13.267 -1.402 4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 777 10.864 -1.678 2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 777 11.371 -3.308 1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 777 13.913 -3.495 4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 777 13.090 -4.332 2.778 1.00 0.00 H new ATOM 419 N ARG A 778 9.108 -1.259 8.881 1.00 0.00 N ATOM 420 CA ARG A 778 9.293 -1.962 10.144 1.00 0.00 C ATOM 421 C ARG A 778 8.061 -2.794 10.489 1.00 0.00 C ATOM 422 O ARG A 778 8.172 -3.885 11.048 1.00 0.00 O ATOM 423 CB ARG A 778 9.580 -0.967 11.269 1.00 0.00 C ATOM 424 CG ARG A 778 10.661 0.045 10.926 1.00 0.00 C ATOM 425 CD ARG A 778 11.403 0.511 12.169 1.00 0.00 C ATOM 426 NE ARG A 778 10.558 1.324 13.039 1.00 0.00 N ATOM 427 CZ ARG A 778 11.015 1.995 14.090 1.00 0.00 C ATOM 428 NH1 ARG A 778 12.304 1.952 14.399 1.00 0.00 N ATOM 429 NH2 ARG A 778 10.183 2.713 14.833 1.00 0.00 N ATOM 0 H ARG A 778 8.927 -0.260 8.977 1.00 0.00 H new ATOM 0 HA ARG A 778 10.145 -2.633 10.035 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.661 -0.435 11.515 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.879 -1.517 12.161 1.00 0.00 H new ATOM 0 HG2 ARG A 778 11.367 -0.399 10.225 1.00 0.00 H new ATOM 0 HG3 ARG A 778 10.212 0.903 10.426 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.764 -0.356 12.722 1.00 0.00 H new ATOM 0 HD3 ARG A 778 12.279 1.088 11.873 1.00 0.00 H new ATOM 0 HE ARG A 778 9.562 1.380 12.828 1.00 0.00 H new ATOM 0 HH11 ARG A 778 12.947 1.403 13.829 1.00 0.00 H new ATOM 0 HH12 ARG A 778 12.652 2.468 15.207 1.00 0.00 H new ATOM 0 HH21 ARG A 778 9.191 2.750 14.597 1.00 0.00 H new ATOM 0 HH22 ARG A 778 10.535 3.228 15.640 1.00 0.00 H new ATOM 443 N VAL A 779 6.886 -2.271 10.152 1.00 0.00 N ATOM 444 CA VAL A 779 5.634 -2.965 10.425 1.00 0.00 C ATOM 445 C VAL A 779 5.482 -4.195 9.538 1.00 0.00 C ATOM 446 O VAL A 779 4.784 -5.146 9.891 1.00 0.00 O ATOM 447 CB VAL A 779 4.421 -2.039 10.212 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.383 -0.955 11.278 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.456 -1.428 8.819 1.00 0.00 C ATOM 0 H VAL A 779 6.776 -1.369 9.689 1.00 0.00 H new ATOM 0 HA VAL A 779 5.666 -3.276 11.469 1.00 0.00 H new ATOM 0 HB VAL A 779 3.512 -2.634 10.300 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.520 -0.311 11.111 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.307 -1.416 12.263 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.295 -0.360 11.225 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.592 -0.777 8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.370 -0.847 8.699 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.431 -2.222 8.073 1.00 0.00 H new ATOM 459 N HIS A 780 6.141 -4.170 8.384 1.00 0.00 N ATOM 460 CA HIS A 780 6.081 -5.285 7.445 1.00 0.00 C ATOM 461 C HIS A 780 6.762 -6.521 8.025 1.00 0.00 C ATOM 462 O HIS A 780 7.961 -6.728 7.838 1.00 0.00 O ATOM 463 CB HIS A 780 6.739 -4.900 6.120 1.00 0.00 C ATOM 464 CG HIS A 780 5.816 -4.194 5.175 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.554 -4.658 4.869 1.00 0.00 N ATOM 466 CD2 HIS A 780 5.977 -3.051 4.469 1.00 0.00 C ATOM 467 CE1 HIS A 780 3.979 -3.831 4.014 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.821 -2.847 3.755 1.00 0.00 N ATOM 0 H HIS A 780 6.722 -3.390 8.077 1.00 0.00 H new ATOM 0 HA HIS A 780 5.032 -5.520 7.266 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.597 -4.260 6.323 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.120 -5.800 5.638 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.851 -2.417 4.467 1.00 0.00 H new ATOM 0 HE1 HIS A 780 2.989 -3.941 3.598 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.642 -2.063 3.127 1.00 0.00 H new