USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=10 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 760 CYS SG : rot 100:sc= 0.306 USER MOD Set 1.2: A 763 CYS SG : rot -54:sc= 0.396 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.34 K(o=-0.74,f=-4.2) USER MOD Set 1.4: A 780 HIS : no HE2:sc= -1.78 K(o=-0.74,f=-2.9) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.0126 K(o=-0.013,f=-1.1) USER MOD Single : A 765 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0861) USER MOD Single : A 768 THR OG1 : rot 180:sc= 0 USER MOD Single : A 769 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 770 SER OG : rot 180:sc= 0 USER MOD Single : A 771 SER OG : rot 180:sc= 0.0609 USER MOD Single : A 772 CYS SG : rot 127:sc= 0.325 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.243 6.604 -3.234 1.00 0.00 N ATOM 118 CA TYR A 758 11.372 5.508 -2.282 1.00 0.00 C ATOM 119 C TYR A 758 10.096 4.673 -2.236 1.00 0.00 C ATOM 120 O TYR A 758 9.629 4.289 -1.163 1.00 0.00 O ATOM 121 CB TYR A 758 11.689 6.051 -0.887 1.00 0.00 C ATOM 122 CG TYR A 758 13.107 6.557 -0.743 1.00 0.00 C ATOM 123 CD1 TYR A 758 14.138 5.700 -0.379 1.00 0.00 C ATOM 124 CD2 TYR A 758 13.415 7.893 -0.972 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.434 6.159 -0.245 1.00 0.00 C ATOM 126 CE2 TYR A 758 14.709 8.360 -0.842 1.00 0.00 C ATOM 127 CZ TYR A 758 15.715 7.489 -0.478 1.00 0.00 C ATOM 128 OH TYR A 758 17.005 7.949 -0.347 1.00 0.00 O ATOM 0 HA TYR A 758 12.191 4.869 -2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.998 6.861 -0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.516 5.265 -0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.923 4.657 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.630 8.578 -1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 758 16.223 5.480 0.041 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.932 9.401 -1.024 1.00 0.00 H new ATOM 0 HH TYR A 758 17.032 8.908 -0.547 1.00 0.00 H new ATOM 138 N VAL A 759 9.537 4.394 -3.409 1.00 0.00 N ATOM 139 CA VAL A 759 8.316 3.603 -3.505 1.00 0.00 C ATOM 140 C VAL A 759 8.522 2.203 -2.939 1.00 0.00 C ATOM 141 O VAL A 759 9.265 1.397 -3.500 1.00 0.00 O ATOM 142 CB VAL A 759 7.834 3.489 -4.964 1.00 0.00 C ATOM 143 CG1 VAL A 759 6.510 2.744 -5.032 1.00 0.00 C ATOM 144 CG2 VAL A 759 7.713 4.868 -5.594 1.00 0.00 C ATOM 0 H VAL A 759 9.910 4.704 -4.306 1.00 0.00 H new ATOM 0 HA VAL A 759 7.557 4.121 -2.919 1.00 0.00 H new ATOM 0 HB VAL A 759 8.572 2.920 -5.529 1.00 0.00 H new ATOM 0 HG11 VAL A 759 6.185 2.673 -6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 759 6.635 1.742 -4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 759 5.760 3.282 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 759 7.371 4.769 -6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 759 6.996 5.464 -5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 759 8.685 5.361 -5.580 1.00 0.00 H new ATOM 154 N CYS A 760 7.860 1.919 -1.822 1.00 0.00 N ATOM 155 CA CYS A 760 7.970 0.616 -1.177 1.00 0.00 C ATOM 156 C CYS A 760 7.694 -0.508 -2.172 1.00 0.00 C ATOM 157 O CYS A 760 6.799 -0.401 -3.010 1.00 0.00 O ATOM 158 CB CYS A 760 6.996 0.521 -0.001 1.00 0.00 C ATOM 159 SG CYS A 760 7.195 -0.981 1.010 1.00 0.00 S ATOM 0 H CYS A 760 7.241 2.574 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 760 8.989 0.507 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 760 7.127 1.395 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.976 0.556 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 760 7.878 -0.697 2.079 1.00 0.00 H new ATOM 164 N GLN A 761 8.468 -1.584 -2.071 1.00 0.00 N ATOM 165 CA GLN A 761 8.306 -2.727 -2.962 1.00 0.00 C ATOM 166 C GLN A 761 7.633 -3.889 -2.240 1.00 0.00 C ATOM 167 O GLN A 761 6.980 -4.725 -2.865 1.00 0.00 O ATOM 168 CB GLN A 761 9.664 -3.169 -3.510 1.00 0.00 C ATOM 169 CG GLN A 761 10.072 -2.446 -4.783 1.00 0.00 C ATOM 170 CD GLN A 761 9.344 -2.965 -6.007 1.00 0.00 C ATOM 171 OE1 GLN A 761 8.459 -3.816 -5.904 1.00 0.00 O ATOM 172 NE2 GLN A 761 9.713 -2.455 -7.177 1.00 0.00 N ATOM 0 H GLN A 761 9.213 -1.688 -1.382 1.00 0.00 H new ATOM 0 HA GLN A 761 7.669 -2.422 -3.792 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.425 -3.003 -2.748 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.636 -4.241 -3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 761 9.873 -1.380 -4.671 1.00 0.00 H new ATOM 0 HG3 GLN A 761 11.146 -2.556 -4.930 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.451 -1.752 -7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 761 9.258 -2.767 -8.035 1.00 0.00 H new ATOM 181 N GLU A 762 7.796 -3.935 -0.922 1.00 0.00 N ATOM 182 CA GLU A 762 7.204 -4.996 -0.116 1.00 0.00 C ATOM 183 C GLU A 762 5.707 -5.114 -0.386 1.00 0.00 C ATOM 184 O GLU A 762 5.159 -6.216 -0.441 1.00 0.00 O ATOM 185 CB GLU A 762 7.445 -4.732 1.372 1.00 0.00 C ATOM 186 CG GLU A 762 7.541 -5.997 2.207 1.00 0.00 C ATOM 187 CD GLU A 762 8.943 -6.575 2.233 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.805 -6.008 2.937 1.00 0.00 O ATOM 189 OE2 GLU A 762 9.179 -7.592 1.549 1.00 0.00 O ATOM 0 H GLU A 762 8.333 -3.250 -0.390 1.00 0.00 H new ATOM 0 HA GLU A 762 7.681 -5.936 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.366 -4.161 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.636 -4.112 1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.223 -5.780 3.227 1.00 0.00 H new ATOM 0 HG3 GLU A 762 6.852 -6.743 1.810 1.00 0.00 H new ATOM 196 N CYS A 763 5.050 -3.971 -0.555 1.00 0.00 N ATOM 197 CA CYS A 763 3.617 -3.944 -0.819 1.00 0.00 C ATOM 198 C CYS A 763 3.327 -3.329 -2.186 1.00 0.00 C ATOM 199 O CYS A 763 2.347 -3.681 -2.841 1.00 0.00 O ATOM 200 CB CYS A 763 2.891 -3.155 0.272 1.00 0.00 C ATOM 201 SG CYS A 763 3.475 -1.440 0.462 1.00 0.00 S ATOM 0 H CYS A 763 5.488 -3.051 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 763 3.253 -4.971 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.825 -3.142 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.010 -3.676 1.222 1.00 0.00 H new ATOM 0 HG CYS A 763 4.762 -1.437 0.643 1.00 0.00 H new ATOM 206 N GLY A 764 4.187 -2.408 -2.608 1.00 0.00 N ATOM 207 CA GLY A 764 4.007 -1.759 -3.894 1.00 0.00 C ATOM 208 C GLY A 764 3.182 -0.491 -3.792 1.00 0.00 C ATOM 209 O GLY A 764 2.262 -0.275 -4.581 1.00 0.00 O ATOM 0 H GLY A 764 5.005 -2.099 -2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.983 -1.521 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.521 -2.451 -4.582 1.00 0.00 H new ATOM 213 N LYS A 765 3.510 0.350 -2.818 1.00 0.00 N ATOM 214 CA LYS A 765 2.794 1.604 -2.614 1.00 0.00 C ATOM 215 C LYS A 765 3.747 2.792 -2.681 1.00 0.00 C ATOM 216 O LYS A 765 4.822 2.772 -2.082 1.00 0.00 O ATOM 217 CB LYS A 765 2.073 1.590 -1.264 1.00 0.00 C ATOM 218 CG LYS A 765 0.714 0.912 -1.307 1.00 0.00 C ATOM 219 CD LYS A 765 -0.341 1.817 -1.921 1.00 0.00 C ATOM 220 CE LYS A 765 -1.650 1.075 -2.143 1.00 0.00 C ATOM 221 NZ LYS A 765 -1.549 0.095 -3.260 1.00 0.00 N ATOM 0 H LYS A 765 4.268 0.186 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 765 2.058 1.706 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.700 1.082 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 765 1.947 2.616 -0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.784 -0.010 -1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 765 0.413 0.634 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 765 -0.513 2.673 -1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.022 2.209 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -1.932 0.555 -1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -2.442 1.792 -2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.500 -0.240 -3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -1.111 0.553 -4.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -0.965 -0.712 -2.962 1.00 0.00 H new ATOM 235 N ALA A 766 3.345 3.827 -3.411 1.00 0.00 N ATOM 236 CA ALA A 766 4.163 5.026 -3.553 1.00 0.00 C ATOM 237 C ALA A 766 4.128 5.867 -2.281 1.00 0.00 C ATOM 238 O ALA A 766 3.351 5.595 -1.366 1.00 0.00 O ATOM 239 CB ALA A 766 3.693 5.848 -4.744 1.00 0.00 C ATOM 0 H ALA A 766 2.458 3.860 -3.913 1.00 0.00 H new ATOM 0 HA ALA A 766 5.194 4.715 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 766 4.313 6.740 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 766 3.775 5.252 -5.653 1.00 0.00 H new ATOM 0 HB3 ALA A 766 2.654 6.142 -4.596 1.00 0.00 H new ATOM 245 N PHE A 767 4.976 6.889 -2.230 1.00 0.00 N ATOM 246 CA PHE A 767 5.044 7.769 -1.069 1.00 0.00 C ATOM 247 C PHE A 767 5.577 9.144 -1.460 1.00 0.00 C ATOM 248 O PHE A 767 6.088 9.335 -2.564 1.00 0.00 O ATOM 249 CB PHE A 767 5.933 7.153 0.013 1.00 0.00 C ATOM 250 CG PHE A 767 5.247 6.088 0.818 1.00 0.00 C ATOM 251 CD1 PHE A 767 4.359 6.426 1.827 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.490 4.747 0.568 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.726 5.448 2.570 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.860 3.764 1.307 1.00 0.00 C ATOM 255 CZ PHE A 767 3.977 4.115 2.310 1.00 0.00 C ATOM 0 H PHE A 767 5.626 7.128 -2.979 1.00 0.00 H new ATOM 0 HA PHE A 767 4.035 7.889 -0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.820 6.728 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 767 6.274 7.941 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 767 4.159 7.467 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.180 4.467 -0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 767 3.036 5.726 3.353 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.058 2.722 1.101 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.484 3.349 2.890 1.00 0.00 H new ATOM 265 N THR A 768 5.453 10.102 -0.546 1.00 0.00 N ATOM 266 CA THR A 768 5.919 11.460 -0.794 1.00 0.00 C ATOM 267 C THR A 768 7.185 11.761 0.001 1.00 0.00 C ATOM 268 O THR A 768 7.999 12.591 -0.402 1.00 0.00 O ATOM 269 CB THR A 768 4.841 12.499 -0.433 1.00 0.00 C ATOM 270 OG1 THR A 768 5.252 13.801 -0.864 1.00 0.00 O ATOM 271 CG2 THR A 768 4.584 12.514 1.066 1.00 0.00 C ATOM 0 H THR A 768 5.033 9.962 0.373 1.00 0.00 H new ATOM 0 HA THR A 768 6.137 11.529 -1.860 1.00 0.00 H new ATOM 0 HB THR A 768 3.917 12.223 -0.941 1.00 0.00 H new ATOM 0 HG1 THR A 768 4.561 14.456 -0.632 1.00 0.00 H new ATOM 0 HG21 THR A 768 3.819 13.255 1.297 1.00 0.00 H new ATOM 0 HG22 THR A 768 4.243 11.529 1.387 1.00 0.00 H new ATOM 0 HG23 THR A 768 5.505 12.768 1.591 1.00 0.00 H new ATOM 279 N GLN A 769 7.343 11.079 1.132 1.00 0.00 N ATOM 280 CA GLN A 769 8.511 11.275 1.983 1.00 0.00 C ATOM 281 C GLN A 769 9.438 10.065 1.921 1.00 0.00 C ATOM 282 O GLN A 769 9.148 9.083 1.238 1.00 0.00 O ATOM 283 CB GLN A 769 8.078 11.527 3.428 1.00 0.00 C ATOM 284 CG GLN A 769 7.804 12.990 3.735 1.00 0.00 C ATOM 285 CD GLN A 769 7.032 13.182 5.025 1.00 0.00 C ATOM 286 OE1 GLN A 769 6.008 12.535 5.251 1.00 0.00 O ATOM 287 NE2 GLN A 769 7.519 14.073 5.880 1.00 0.00 N ATOM 0 H GLN A 769 6.678 10.388 1.479 1.00 0.00 H new ATOM 0 HA GLN A 769 9.055 12.146 1.617 1.00 0.00 H new ATOM 0 HB2 GLN A 769 7.179 10.946 3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 769 8.855 11.163 4.100 1.00 0.00 H new ATOM 0 HG2 GLN A 769 8.750 13.527 3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 769 7.243 13.431 2.911 1.00 0.00 H new ATOM 0 HE21 GLN A 769 8.370 14.586 5.652 1.00 0.00 H new ATOM 0 HE22 GLN A 769 7.042 14.244 6.765 1.00 0.00 H new ATOM 296 N SER A 770 10.554 10.144 2.638 1.00 0.00 N ATOM 297 CA SER A 770 11.526 9.057 2.661 1.00 0.00 C ATOM 298 C SER A 770 11.562 8.390 4.033 1.00 0.00 C ATOM 299 O SER A 770 11.835 7.195 4.147 1.00 0.00 O ATOM 300 CB SER A 770 12.918 9.581 2.300 1.00 0.00 C ATOM 301 OG SER A 770 12.835 10.655 1.379 1.00 0.00 O ATOM 0 H SER A 770 10.808 10.949 3.211 1.00 0.00 H new ATOM 0 HA SER A 770 11.222 8.315 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 770 13.431 9.911 3.203 1.00 0.00 H new ATOM 0 HB3 SER A 770 13.514 8.775 1.871 1.00 0.00 H new ATOM 0 HG SER A 770 13.737 10.973 1.165 1.00 0.00 H new ATOM 307 N SER A 771 11.285 9.171 5.072 1.00 0.00 N ATOM 308 CA SER A 771 11.289 8.658 6.437 1.00 0.00 C ATOM 309 C SER A 771 10.050 7.807 6.700 1.00 0.00 C ATOM 310 O SER A 771 10.087 6.868 7.497 1.00 0.00 O ATOM 311 CB SER A 771 11.350 9.813 7.438 1.00 0.00 C ATOM 312 OG SER A 771 10.677 10.956 6.940 1.00 0.00 O ATOM 0 H SER A 771 11.055 10.162 4.995 1.00 0.00 H new ATOM 0 HA SER A 771 12.172 8.032 6.562 1.00 0.00 H new ATOM 0 HB2 SER A 771 10.900 9.505 8.382 1.00 0.00 H new ATOM 0 HB3 SER A 771 12.390 10.062 7.647 1.00 0.00 H new ATOM 0 HG SER A 771 10.729 11.679 7.599 1.00 0.00 H new ATOM 318 N CYS A 772 8.956 8.141 6.026 1.00 0.00 N ATOM 319 CA CYS A 772 7.705 7.409 6.187 1.00 0.00 C ATOM 320 C CYS A 772 7.893 5.931 5.858 1.00 0.00 C ATOM 321 O CYS A 772 7.245 5.065 6.447 1.00 0.00 O ATOM 322 CB CYS A 772 6.620 8.009 5.291 1.00 0.00 C ATOM 323 SG CYS A 772 7.084 8.127 3.548 1.00 0.00 S ATOM 0 H CYS A 772 8.910 8.914 5.362 1.00 0.00 H new ATOM 0 HA CYS A 772 7.395 7.494 7.228 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.718 7.403 5.376 1.00 0.00 H new ATOM 0 HB3 CYS A 772 6.371 9.005 5.658 1.00 0.00 H new ATOM 0 HG CYS A 772 6.179 7.546 2.818 1.00 0.00 H new ATOM 329 N LEU A 773 8.783 5.650 4.913 1.00 0.00 N ATOM 330 CA LEU A 773 9.057 4.277 4.503 1.00 0.00 C ATOM 331 C LEU A 773 9.741 3.501 5.624 1.00 0.00 C ATOM 332 O LEU A 773 9.552 2.292 5.761 1.00 0.00 O ATOM 333 CB LEU A 773 9.932 4.262 3.249 1.00 0.00 C ATOM 334 CG LEU A 773 10.573 2.920 2.893 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.504 1.880 2.596 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.513 3.076 1.707 1.00 0.00 C ATOM 0 H LEU A 773 9.328 6.355 4.416 1.00 0.00 H new ATOM 0 HA LEU A 773 8.106 3.794 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 773 9.326 4.588 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.725 4.999 3.375 1.00 0.00 H new ATOM 0 HG LEU A 773 11.155 2.578 3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.979 0.932 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.871 1.748 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.894 2.214 1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.960 2.111 1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.954 3.441 0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.299 3.788 1.957 1.00 0.00 H new ATOM 348 N SER A 774 10.535 4.204 6.425 1.00 0.00 N ATOM 349 CA SER A 774 11.249 3.580 7.533 1.00 0.00 C ATOM 350 C SER A 774 10.289 2.804 8.429 1.00 0.00 C ATOM 351 O SER A 774 10.311 1.573 8.461 1.00 0.00 O ATOM 352 CB SER A 774 11.987 4.641 8.353 1.00 0.00 C ATOM 353 OG SER A 774 12.921 5.345 7.554 1.00 0.00 O ATOM 0 H SER A 774 10.700 5.206 6.328 1.00 0.00 H new ATOM 0 HA SER A 774 11.976 2.881 7.118 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.268 5.341 8.779 1.00 0.00 H new ATOM 0 HB3 SER A 774 12.503 4.166 9.188 1.00 0.00 H new ATOM 0 HG SER A 774 13.378 6.018 8.101 1.00 0.00 H new ATOM 359 N ILE A 775 9.449 3.533 9.156 1.00 0.00 N ATOM 360 CA ILE A 775 8.480 2.913 10.052 1.00 0.00 C ATOM 361 C ILE A 775 7.523 2.007 9.285 1.00 0.00 C ATOM 362 O ILE A 775 7.028 1.014 9.821 1.00 0.00 O ATOM 363 CB ILE A 775 7.664 3.972 10.817 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.596 4.883 11.619 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.653 3.300 11.734 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.918 6.131 12.141 1.00 0.00 C ATOM 0 H ILE A 775 9.420 4.552 9.142 1.00 0.00 H new ATOM 0 HA ILE A 775 9.047 2.316 10.766 1.00 0.00 H new ATOM 0 HB ILE A 775 7.121 4.583 10.096 1.00 0.00 H new ATOM 0 HG12 ILE A 775 9.004 4.322 12.460 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.438 5.172 10.990 1.00 0.00 H new ATOM 0 HG21 ILE A 775 6.084 4.061 12.268 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.973 2.689 11.140 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.176 2.668 12.452 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.638 6.729 12.700 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.534 6.714 11.304 1.00 0.00 H new ATOM 0 HD13 ILE A 775 7.093 5.850 12.796 1.00 0.00 H new ATOM 378 N HIS A 776 7.268 2.353 8.028 1.00 0.00 N ATOM 379 CA HIS A 776 6.372 1.569 7.185 1.00 0.00 C ATOM 380 C HIS A 776 6.911 0.156 6.986 1.00 0.00 C ATOM 381 O HIS A 776 6.149 -0.782 6.752 1.00 0.00 O ATOM 382 CB HIS A 776 6.184 2.252 5.830 1.00 0.00 C ATOM 383 CG HIS A 776 5.383 1.442 4.858 1.00 0.00 C ATOM 384 ND1 HIS A 776 4.004 1.438 4.838 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.774 0.608 3.866 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.582 0.635 3.878 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.636 0.120 3.272 1.00 0.00 N ATOM 0 H HIS A 776 7.669 3.171 7.570 1.00 0.00 H new ATOM 0 HA HIS A 776 5.407 1.503 7.687 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.692 3.213 5.982 1.00 0.00 H new ATOM 0 HB3 HIS A 776 7.163 2.459 5.398 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.791 0.371 3.593 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.550 0.434 3.631 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.609 -0.534 2.490 1.00 0.00 H new ATOM 395 N ARG A 777 8.229 0.012 7.080 1.00 0.00 N ATOM 396 CA ARG A 777 8.870 -1.286 6.908 1.00 0.00 C ATOM 397 C ARG A 777 8.854 -2.077 8.212 1.00 0.00 C ATOM 398 O ARG A 777 8.884 -3.308 8.204 1.00 0.00 O ATOM 399 CB ARG A 777 10.310 -1.107 6.425 1.00 0.00 C ATOM 400 CG ARG A 777 10.422 -0.821 4.937 1.00 0.00 C ATOM 401 CD ARG A 777 11.822 -0.358 4.562 1.00 0.00 C ATOM 402 NE ARG A 777 12.021 -0.333 3.116 1.00 0.00 N ATOM 403 CZ ARG A 777 13.202 -0.133 2.540 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.282 0.058 3.284 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.303 -0.124 1.217 1.00 0.00 N ATOM 0 H ARG A 777 8.874 0.778 7.274 1.00 0.00 H new ATOM 0 HA ARG A 777 8.309 -1.844 6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.771 -0.289 6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.877 -2.009 6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.171 -1.719 4.373 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.698 -0.056 4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.996 0.638 4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.557 -1.021 5.018 1.00 0.00 H new ATOM 0 HE ARG A 777 11.210 -0.477 2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 777 14.208 0.052 4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.187 0.211 2.839 1.00 0.00 H new ATOM 0 HH21 ARG A 777 12.474 -0.271 0.641 1.00 0.00 H new ATOM 0 HH22 ARG A 777 14.210 0.030 0.776 1.00 0.00 H new ATOM 419 N ARG A 778 8.806 -1.362 9.332 1.00 0.00 N ATOM 420 CA ARG A 778 8.788 -1.997 10.644 1.00 0.00 C ATOM 421 C ARG A 778 7.585 -2.925 10.782 1.00 0.00 C ATOM 422 O ARG A 778 7.670 -3.980 11.410 1.00 0.00 O ATOM 423 CB ARG A 778 8.759 -0.938 11.747 1.00 0.00 C ATOM 424 CG ARG A 778 9.917 0.044 11.680 1.00 0.00 C ATOM 425 CD ARG A 778 11.206 -0.579 12.195 1.00 0.00 C ATOM 426 NE ARG A 778 11.865 -1.393 11.177 1.00 0.00 N ATOM 427 CZ ARG A 778 13.027 -2.008 11.367 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.655 -1.902 12.530 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.564 -2.731 10.392 1.00 0.00 N ATOM 0 H ARG A 778 8.779 -0.343 9.356 1.00 0.00 H new ATOM 0 HA ARG A 778 9.696 -2.591 10.745 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.821 -0.386 11.684 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.771 -1.435 12.717 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.057 0.374 10.651 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.679 0.930 12.269 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.884 0.209 12.524 1.00 0.00 H new ATOM 0 HD3 ARG A 778 10.988 -1.196 13.067 1.00 0.00 H new ATOM 0 HE ARG A 778 11.408 -1.495 10.271 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.246 -1.347 13.282 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.547 -2.375 12.673 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.084 -2.815 9.496 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.456 -3.203 10.539 1.00 0.00 H new ATOM 443 N VAL A 779 6.463 -2.523 10.192 1.00 0.00 N ATOM 444 CA VAL A 779 5.242 -3.318 10.249 1.00 0.00 C ATOM 445 C VAL A 779 5.295 -4.478 9.261 1.00 0.00 C ATOM 446 O VAL A 779 4.636 -5.501 9.452 1.00 0.00 O ATOM 447 CB VAL A 779 3.999 -2.459 9.949 1.00 0.00 C ATOM 448 CG1 VAL A 779 3.774 -1.441 11.056 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.141 -1.770 8.600 1.00 0.00 C ATOM 0 H VAL A 779 6.375 -1.652 9.669 1.00 0.00 H new ATOM 0 HA VAL A 779 5.167 -3.711 11.263 1.00 0.00 H new ATOM 0 HB VAL A 779 3.128 -3.113 9.907 1.00 0.00 H new ATOM 0 HG11 VAL A 779 2.892 -0.843 10.827 1.00 0.00 H new ATOM 0 HG12 VAL A 779 3.625 -1.960 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.644 -0.789 11.133 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.254 -1.167 8.404 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.021 -1.127 8.611 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.249 -2.521 7.817 1.00 0.00 H new ATOM 459 N HIS A 780 6.084 -4.313 8.204 1.00 0.00 N ATOM 460 CA HIS A 780 6.224 -5.347 7.186 1.00 0.00 C ATOM 461 C HIS A 780 6.945 -6.569 7.748 1.00 0.00 C ATOM 462 O HIS A 780 8.169 -6.676 7.660 1.00 0.00 O ATOM 463 CB HIS A 780 6.986 -4.803 5.977 1.00 0.00 C ATOM 464 CG HIS A 780 6.100 -4.179 4.942 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.884 -4.713 4.572 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.259 -3.058 4.200 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.334 -3.949 3.645 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.148 -2.937 3.402 1.00 0.00 N ATOM 0 H HIS A 780 6.636 -3.473 8.031 1.00 0.00 H new ATOM 0 HA HIS A 780 5.225 -5.649 6.871 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.710 -4.063 6.317 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.551 -5.615 5.518 1.00 0.00 H new ATOM 0 HD1 HIS A 780 4.473 -5.565 4.954 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.103 -2.384 4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.381 -4.122 3.167 1.00 0.00 H new