USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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 180:sc= 0.287 USER MOD Set 1.2: A 772 CYS SG : rot 26:sc= 0.313 USER MOD Set 2.1: A 760 CYS SG : rot 110:sc= 0.564 USER MOD Set 2.2: A 763 CYS SG : rot -62:sc= 1.1 USER MOD Set 2.3: A 776 HIS : no HD1:sc= 1.06 K(o=3,f=-3.1!) USER MOD Set 2.4: A 780 HIS : no HD1:sc= 0.274 K(o=3,f=-1.9!) 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 765 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 768 THR OG1 : rot 180:sc= 0 USER MOD Single : A 769 GLN : amide:sc= -0.0386 X(o=-0.039,f=-0.18) USER MOD Single : A 771 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.784 7.085 -2.733 1.00 0.00 N ATOM 118 CA TYR A 758 11.707 5.661 -2.434 1.00 0.00 C ATOM 119 C TYR A 758 10.278 5.148 -2.582 1.00 0.00 C ATOM 120 O TYR A 758 9.316 5.897 -2.408 1.00 0.00 O ATOM 121 CB TYR A 758 12.214 5.388 -1.016 1.00 0.00 C ATOM 122 CG TYR A 758 13.720 5.431 -0.892 1.00 0.00 C ATOM 123 CD1 TYR A 758 14.378 6.617 -0.590 1.00 0.00 C ATOM 124 CD2 TYR A 758 14.485 4.287 -1.079 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.754 6.662 -0.477 1.00 0.00 C ATOM 126 CE2 TYR A 758 15.862 4.322 -0.966 1.00 0.00 C ATOM 127 CZ TYR A 758 16.491 5.512 -0.665 1.00 0.00 C ATOM 128 OH TYR A 758 17.862 5.551 -0.553 1.00 0.00 O ATOM 0 HA TYR A 758 12.339 5.132 -3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 758 11.781 6.122 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.859 4.409 -0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.804 7.519 -0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 758 13.995 3.354 -1.317 1.00 0.00 H new ATOM 0 HE1 TYR A 758 16.250 7.593 -0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 758 16.442 3.423 -1.113 1.00 0.00 H new ATOM 0 HH TYR A 758 18.229 4.657 -0.714 1.00 0.00 H new ATOM 138 N VAL A 759 10.147 3.865 -2.905 1.00 0.00 N ATOM 139 CA VAL A 759 8.836 3.250 -3.076 1.00 0.00 C ATOM 140 C VAL A 759 8.820 1.828 -2.527 1.00 0.00 C ATOM 141 O VAL A 759 9.645 0.996 -2.906 1.00 0.00 O ATOM 142 CB VAL A 759 8.419 3.221 -4.558 1.00 0.00 C ATOM 143 CG1 VAL A 759 6.998 2.697 -4.703 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.550 4.606 -5.176 1.00 0.00 C ATOM 0 H VAL A 759 10.933 3.232 -3.053 1.00 0.00 H new ATOM 0 HA VAL A 759 8.125 3.860 -2.518 1.00 0.00 H new ATOM 0 HB VAL A 759 9.087 2.545 -5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 759 6.721 2.684 -5.757 1.00 0.00 H new ATOM 0 HG12 VAL A 759 6.940 1.686 -4.300 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.314 3.345 -4.156 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.251 4.567 -6.224 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.907 5.305 -4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.586 4.939 -5.106 1.00 0.00 H new ATOM 154 N CYS A 760 7.876 1.555 -1.633 1.00 0.00 N ATOM 155 CA CYS A 760 7.752 0.233 -1.031 1.00 0.00 C ATOM 156 C CYS A 760 7.376 -0.809 -2.080 1.00 0.00 C ATOM 157 O CYS A 760 6.231 -0.871 -2.524 1.00 0.00 O ATOM 158 CB CYS A 760 6.703 0.254 0.083 1.00 0.00 C ATOM 159 SG CYS A 760 6.857 -1.114 1.276 1.00 0.00 S ATOM 0 H CYS A 760 7.185 2.232 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 760 8.718 -0.038 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.777 1.200 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.711 0.220 -0.367 1.00 0.00 H new ATOM 0 HG CYS A 760 7.266 -0.649 2.419 1.00 0.00 H new ATOM 164 N GLN A 761 8.350 -1.626 -2.470 1.00 0.00 N ATOM 165 CA GLN A 761 8.121 -2.665 -3.466 1.00 0.00 C ATOM 166 C GLN A 761 7.522 -3.912 -2.825 1.00 0.00 C ATOM 167 O GLN A 761 6.827 -4.686 -3.482 1.00 0.00 O ATOM 168 CB GLN A 761 9.431 -3.019 -4.174 1.00 0.00 C ATOM 169 CG GLN A 761 9.250 -3.969 -5.347 1.00 0.00 C ATOM 170 CD GLN A 761 10.537 -4.199 -6.115 1.00 0.00 C ATOM 171 OE1 GLN A 761 11.260 -5.163 -5.863 1.00 0.00 O ATOM 172 NE2 GLN A 761 10.830 -3.311 -7.058 1.00 0.00 N ATOM 0 H GLN A 761 9.304 -1.588 -2.111 1.00 0.00 H new ATOM 0 HA GLN A 761 7.412 -2.281 -4.199 1.00 0.00 H new ATOM 0 HB2 GLN A 761 9.902 -2.102 -4.529 1.00 0.00 H new ATOM 0 HB3 GLN A 761 10.114 -3.470 -3.454 1.00 0.00 H new ATOM 0 HG2 GLN A 761 8.874 -4.924 -4.981 1.00 0.00 H new ATOM 0 HG3 GLN A 761 8.495 -3.567 -6.023 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.202 -2.527 -7.233 1.00 0.00 H new ATOM 0 HE22 GLN A 761 11.683 -3.413 -7.607 1.00 0.00 H new ATOM 181 N GLU A 762 7.797 -4.100 -1.538 1.00 0.00 N ATOM 182 CA GLU A 762 7.285 -5.254 -0.809 1.00 0.00 C ATOM 183 C GLU A 762 5.774 -5.379 -0.978 1.00 0.00 C ATOM 184 O GLU A 762 5.279 -6.357 -1.538 1.00 0.00 O ATOM 185 CB GLU A 762 7.636 -5.144 0.677 1.00 0.00 C ATOM 186 CG GLU A 762 7.258 -6.374 1.484 1.00 0.00 C ATOM 187 CD GLU A 762 8.234 -7.519 1.294 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.363 -7.265 0.823 1.00 0.00 O ATOM 189 OE2 GLU A 762 7.869 -8.669 1.616 1.00 0.00 O ATOM 0 H GLU A 762 8.371 -3.468 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 762 7.754 -6.148 -1.221 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.707 -4.970 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 762 7.131 -4.274 1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.214 -6.111 2.541 1.00 0.00 H new ATOM 0 HG3 GLU A 762 6.259 -6.701 1.195 1.00 0.00 H new ATOM 196 N CYS A 763 5.046 -4.380 -0.490 1.00 0.00 N ATOM 197 CA CYS A 763 3.591 -4.376 -0.585 1.00 0.00 C ATOM 198 C CYS A 763 3.128 -3.582 -1.803 1.00 0.00 C ATOM 199 O CYS A 763 2.052 -3.829 -2.346 1.00 0.00 O ATOM 200 CB CYS A 763 2.977 -3.786 0.686 1.00 0.00 C ATOM 201 SG CYS A 763 3.311 -2.010 0.918 1.00 0.00 S ATOM 0 H CYS A 763 5.440 -3.562 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 763 3.256 -5.407 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.898 -3.942 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.359 -4.332 1.549 1.00 0.00 H new ATOM 0 HG CYS A 763 4.592 -1.821 1.033 1.00 0.00 H new ATOM 206 N GLY A 764 3.949 -2.626 -2.226 1.00 0.00 N ATOM 207 CA GLY A 764 3.606 -1.810 -3.376 1.00 0.00 C ATOM 208 C GLY A 764 2.940 -0.506 -2.984 1.00 0.00 C ATOM 209 O GLY A 764 1.764 -0.288 -3.279 1.00 0.00 O ATOM 0 H GLY A 764 4.845 -2.402 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.509 -1.596 -3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 764 2.940 -2.372 -4.031 1.00 0.00 H new ATOM 213 N LYS A 765 3.691 0.363 -2.317 1.00 0.00 N ATOM 214 CA LYS A 765 3.167 1.653 -1.883 1.00 0.00 C ATOM 215 C LYS A 765 4.255 2.721 -1.915 1.00 0.00 C ATOM 216 O LYS A 765 5.315 2.559 -1.311 1.00 0.00 O ATOM 217 CB LYS A 765 2.588 1.542 -0.471 1.00 0.00 C ATOM 218 CG LYS A 765 1.601 2.645 -0.130 1.00 0.00 C ATOM 219 CD LYS A 765 0.884 2.367 1.181 1.00 0.00 C ATOM 220 CE LYS A 765 -0.348 1.501 0.969 1.00 0.00 C ATOM 221 NZ LYS A 765 -1.556 2.318 0.668 1.00 0.00 N ATOM 0 H LYS A 765 4.665 0.198 -2.065 1.00 0.00 H new ATOM 0 HA LYS A 765 2.375 1.946 -2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.092 0.577 -0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 765 3.405 1.561 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 765 2.127 3.597 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 765 0.870 2.741 -0.932 1.00 0.00 H new ATOM 0 HD2 LYS A 765 1.565 1.870 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.592 3.309 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -0.166 0.806 0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.528 0.902 1.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.374 1.691 0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -1.745 2.964 1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -1.394 2.871 -0.198 1.00 0.00 H new ATOM 235 N ALA A 766 3.985 3.813 -2.622 1.00 0.00 N ATOM 236 CA ALA A 766 4.940 4.910 -2.730 1.00 0.00 C ATOM 237 C ALA A 766 4.532 6.082 -1.844 1.00 0.00 C ATOM 238 O ALA A 766 3.362 6.227 -1.489 1.00 0.00 O ATOM 239 CB ALA A 766 5.067 5.359 -4.178 1.00 0.00 C ATOM 0 H ALA A 766 3.113 3.962 -3.129 1.00 0.00 H new ATOM 0 HA ALA A 766 5.910 4.550 -2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.783 6.178 -4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.413 4.525 -4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 766 4.096 5.696 -4.541 1.00 0.00 H new ATOM 245 N PHE A 767 5.504 6.915 -1.489 1.00 0.00 N ATOM 246 CA PHE A 767 5.246 8.074 -0.642 1.00 0.00 C ATOM 247 C PHE A 767 6.113 9.258 -1.062 1.00 0.00 C ATOM 248 O PHE A 767 7.314 9.112 -1.295 1.00 0.00 O ATOM 249 CB PHE A 767 5.510 7.730 0.825 1.00 0.00 C ATOM 250 CG PHE A 767 4.795 6.493 1.288 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.435 6.520 1.553 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.483 5.302 1.460 1.00 0.00 C ATOM 253 CE1 PHE A 767 2.774 5.384 1.979 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.827 4.162 1.885 1.00 0.00 C ATOM 255 CZ PHE A 767 3.471 4.203 2.146 1.00 0.00 C ATOM 0 H PHE A 767 6.478 6.809 -1.774 1.00 0.00 H new ATOM 0 HA PHE A 767 4.199 8.352 -0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.582 7.597 0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.205 8.571 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.885 7.441 1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.544 5.264 1.260 1.00 0.00 H new ATOM 0 HE1 PHE A 767 1.714 5.419 2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.374 3.240 2.013 1.00 0.00 H new ATOM 0 HZ PHE A 767 2.957 3.314 2.480 1.00 0.00 H new ATOM 265 N THR A 768 5.496 10.432 -1.157 1.00 0.00 N ATOM 266 CA THR A 768 6.208 11.640 -1.550 1.00 0.00 C ATOM 267 C THR A 768 6.178 12.683 -0.438 1.00 0.00 C ATOM 268 O THR A 768 7.100 13.486 -0.304 1.00 0.00 O ATOM 269 CB THR A 768 5.610 12.254 -2.830 1.00 0.00 C ATOM 270 OG1 THR A 768 4.223 12.548 -2.630 1.00 0.00 O ATOM 271 CG2 THR A 768 5.768 11.307 -4.010 1.00 0.00 C ATOM 0 H THR A 768 4.504 10.571 -0.967 1.00 0.00 H new ATOM 0 HA THR A 768 7.240 11.349 -1.744 1.00 0.00 H new ATOM 0 HB THR A 768 6.149 13.176 -3.050 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.850 12.940 -3.447 1.00 0.00 H new ATOM 0 HG21 THR A 768 5.338 11.762 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 768 6.827 11.108 -4.178 1.00 0.00 H new ATOM 0 HG23 THR A 768 5.253 10.371 -3.797 1.00 0.00 H new ATOM 279 N GLN A 769 5.113 12.662 0.357 1.00 0.00 N ATOM 280 CA GLN A 769 4.964 13.607 1.458 1.00 0.00 C ATOM 281 C GLN A 769 6.202 13.605 2.348 1.00 0.00 C ATOM 282 O GLN A 769 6.969 14.568 2.363 1.00 0.00 O ATOM 283 CB GLN A 769 3.725 13.265 2.287 1.00 0.00 C ATOM 284 CG GLN A 769 3.422 14.281 3.376 1.00 0.00 C ATOM 285 CD GLN A 769 2.968 15.615 2.819 1.00 0.00 C ATOM 286 OE1 GLN A 769 2.076 15.676 1.972 1.00 0.00 O ATOM 287 NE2 GLN A 769 3.579 16.694 3.293 1.00 0.00 N ATOM 0 H GLN A 769 4.341 12.002 0.260 1.00 0.00 H new ATOM 0 HA GLN A 769 4.845 14.604 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 769 2.864 13.189 1.623 1.00 0.00 H new ATOM 0 HB3 GLN A 769 3.863 12.285 2.744 1.00 0.00 H new ATOM 0 HG2 GLN A 769 2.648 13.884 4.033 1.00 0.00 H new ATOM 0 HG3 GLN A 769 4.313 14.431 3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 769 4.313 16.598 3.995 1.00 0.00 H new ATOM 0 HE22 GLN A 769 3.314 17.620 2.956 1.00 0.00 H new ATOM 296 N SER A 770 6.391 12.518 3.088 1.00 0.00 N ATOM 297 CA SER A 770 7.535 12.393 3.985 1.00 0.00 C ATOM 298 C SER A 770 8.125 10.988 3.919 1.00 0.00 C ATOM 299 O SER A 770 7.676 10.150 3.137 1.00 0.00 O ATOM 300 CB SER A 770 7.121 12.719 5.421 1.00 0.00 C ATOM 301 OG SER A 770 6.589 11.577 6.070 1.00 0.00 O ATOM 0 H SER A 770 5.767 11.711 3.085 1.00 0.00 H new ATOM 0 HA SER A 770 8.297 13.103 3.665 1.00 0.00 H new ATOM 0 HB2 SER A 770 7.983 13.088 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 770 6.379 13.517 5.417 1.00 0.00 H new ATOM 0 HG SER A 770 6.333 11.811 6.987 1.00 0.00 H new ATOM 307 N SER A 771 9.135 10.738 4.747 1.00 0.00 N ATOM 308 CA SER A 771 9.791 9.436 4.781 1.00 0.00 C ATOM 309 C SER A 771 8.968 8.435 5.586 1.00 0.00 C ATOM 310 O SER A 771 9.389 7.984 6.652 1.00 0.00 O ATOM 311 CB SER A 771 11.192 9.563 5.382 1.00 0.00 C ATOM 312 OG SER A 771 11.194 10.450 6.488 1.00 0.00 O ATOM 0 H SER A 771 9.516 11.420 5.403 1.00 0.00 H new ATOM 0 HA SER A 771 9.875 9.071 3.757 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.546 8.582 5.698 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.886 9.923 4.622 1.00 0.00 H new ATOM 0 HG SER A 771 12.100 10.513 6.855 1.00 0.00 H new ATOM 318 N CYS A 772 7.794 8.092 5.069 1.00 0.00 N ATOM 319 CA CYS A 772 6.911 7.144 5.739 1.00 0.00 C ATOM 320 C CYS A 772 7.417 5.716 5.569 1.00 0.00 C ATOM 321 O CYS A 772 7.150 4.848 6.402 1.00 0.00 O ATOM 322 CB CYS A 772 5.489 7.264 5.188 1.00 0.00 C ATOM 323 SG CYS A 772 4.693 8.849 5.537 1.00 0.00 S ATOM 0 H CYS A 772 7.431 8.456 4.188 1.00 0.00 H new ATOM 0 HA CYS A 772 6.902 7.382 6.803 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.515 7.113 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.880 6.464 5.607 1.00 0.00 H new ATOM 0 HG CYS A 772 5.601 9.766 5.691 1.00 0.00 H new ATOM 329 N LEU A 773 8.147 5.477 4.486 1.00 0.00 N ATOM 330 CA LEU A 773 8.690 4.152 4.205 1.00 0.00 C ATOM 331 C LEU A 773 9.458 3.613 5.407 1.00 0.00 C ATOM 332 O LEU A 773 9.489 2.405 5.645 1.00 0.00 O ATOM 333 CB LEU A 773 9.606 4.204 2.981 1.00 0.00 C ATOM 334 CG LEU A 773 10.298 2.893 2.605 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.331 1.965 1.887 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.521 3.165 1.741 1.00 0.00 C ATOM 0 H LEU A 773 8.377 6.183 3.787 1.00 0.00 H new ATOM 0 HA LEU A 773 7.857 3.480 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 773 9.019 4.540 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.372 4.959 3.157 1.00 0.00 H new ATOM 0 HG LEU A 773 10.627 2.402 3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.842 1.038 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.486 1.744 2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.971 2.447 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 773 12.001 2.221 1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 773 11.215 3.678 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.223 3.791 2.291 1.00 0.00 H new ATOM 348 N SER A 774 10.075 4.515 6.163 1.00 0.00 N ATOM 349 CA SER A 774 10.844 4.130 7.340 1.00 0.00 C ATOM 350 C SER A 774 10.006 3.267 8.278 1.00 0.00 C ATOM 351 O SER A 774 10.227 2.061 8.393 1.00 0.00 O ATOM 352 CB SER A 774 11.341 5.373 8.080 1.00 0.00 C ATOM 353 OG SER A 774 12.582 5.816 7.557 1.00 0.00 O ATOM 0 H SER A 774 10.057 5.518 5.981 1.00 0.00 H new ATOM 0 HA SER A 774 11.703 3.547 7.007 1.00 0.00 H new ATOM 0 HB2 SER A 774 10.602 6.170 7.996 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.449 5.149 9.141 1.00 0.00 H new ATOM 0 HG SER A 774 12.877 6.613 8.046 1.00 0.00 H new ATOM 359 N ILE A 775 9.043 3.893 8.946 1.00 0.00 N ATOM 360 CA ILE A 775 8.171 3.184 9.873 1.00 0.00 C ATOM 361 C ILE A 775 7.272 2.197 9.136 1.00 0.00 C ATOM 362 O ILE A 775 6.969 1.117 9.644 1.00 0.00 O ATOM 363 CB ILE A 775 7.292 4.159 10.678 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.167 5.148 11.451 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.384 3.393 11.628 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.412 6.359 11.953 1.00 0.00 C ATOM 0 H ILE A 775 8.847 4.891 8.862 1.00 0.00 H new ATOM 0 HA ILE A 775 8.818 2.640 10.561 1.00 0.00 H new ATOM 0 HB ILE A 775 6.667 4.720 9.983 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.619 4.634 12.300 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.982 5.479 10.808 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.769 4.096 12.190 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.740 2.724 11.056 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.991 2.809 12.320 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.095 7.016 12.491 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.982 6.896 11.107 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.614 6.038 12.622 1.00 0.00 H new ATOM 378 N HIS A 776 6.849 2.575 7.934 1.00 0.00 N ATOM 379 CA HIS A 776 5.985 1.722 7.124 1.00 0.00 C ATOM 380 C HIS A 776 6.646 0.372 6.863 1.00 0.00 C ATOM 381 O HIS A 776 5.967 -0.643 6.707 1.00 0.00 O ATOM 382 CB HIS A 776 5.655 2.407 5.798 1.00 0.00 C ATOM 383 CG HIS A 776 4.920 1.526 4.835 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.644 1.058 5.067 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.288 1.028 3.631 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.260 0.309 4.049 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.239 0.276 3.163 1.00 0.00 N ATOM 0 H HIS A 776 7.090 3.466 7.499 1.00 0.00 H new ATOM 0 HA HIS A 776 5.061 1.553 7.676 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.054 3.295 5.997 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.581 2.746 5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.231 1.192 3.132 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.307 -0.191 3.957 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.219 -0.226 2.276 1.00 0.00 H new ATOM 395 N ARG A 777 7.974 0.368 6.815 1.00 0.00 N ATOM 396 CA ARG A 777 8.727 -0.857 6.571 1.00 0.00 C ATOM 397 C ARG A 777 8.806 -1.707 7.835 1.00 0.00 C ATOM 398 O ARG A 777 8.950 -2.928 7.766 1.00 0.00 O ATOM 399 CB ARG A 777 10.136 -0.525 6.077 1.00 0.00 C ATOM 400 CG ARG A 777 10.239 -0.408 4.565 1.00 0.00 C ATOM 401 CD ARG A 777 11.652 -0.693 4.079 1.00 0.00 C ATOM 402 NE ARG A 777 11.733 -0.728 2.621 1.00 0.00 N ATOM 403 CZ ARG A 777 12.858 -0.956 1.953 1.00 0.00 C ATOM 404 NH1 ARG A 777 13.991 -1.168 2.609 1.00 0.00 N ATOM 405 NH2 ARG A 777 12.851 -0.973 0.626 1.00 0.00 N ATOM 0 H ARG A 777 8.551 1.199 6.942 1.00 0.00 H new ATOM 0 HA ARG A 777 8.206 -1.428 5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.459 0.413 6.528 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.824 -1.297 6.421 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.544 -1.106 4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.942 0.594 4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 777 12.328 0.072 4.461 1.00 0.00 H new ATOM 0 HD3 ARG A 777 11.989 -1.647 4.484 1.00 0.00 H new ATOM 0 HE ARG A 777 10.879 -0.569 2.087 1.00 0.00 H new ATOM 0 HH11 ARG A 777 14.000 -1.156 3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 777 14.854 -1.343 2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 777 11.981 -0.811 0.118 1.00 0.00 H new ATOM 0 HH22 ARG A 777 13.715 -1.148 0.114 1.00 0.00 H new ATOM 419 N ARG A 778 8.713 -1.054 8.989 1.00 0.00 N ATOM 420 CA ARG A 778 8.777 -1.750 10.268 1.00 0.00 C ATOM 421 C ARG A 778 7.612 -2.725 10.415 1.00 0.00 C ATOM 422 O ARG A 778 7.713 -3.726 11.125 1.00 0.00 O ATOM 423 CB ARG A 778 8.762 -0.744 11.421 1.00 0.00 C ATOM 424 CG ARG A 778 9.811 0.347 11.291 1.00 0.00 C ATOM 425 CD ARG A 778 11.219 -0.219 11.384 1.00 0.00 C ATOM 426 NE ARG A 778 12.237 0.808 11.181 1.00 0.00 N ATOM 427 CZ ARG A 778 13.525 0.631 11.455 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.949 -0.528 11.941 1.00 0.00 N ATOM 429 NH2 ARG A 778 14.391 1.613 11.243 1.00 0.00 N ATOM 0 H ARG A 778 8.593 -0.044 9.064 1.00 0.00 H new ATOM 0 HA ARG A 778 9.708 -2.316 10.300 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.776 -0.283 11.477 1.00 0.00 H new ATOM 0 HB3 ARG A 778 8.919 -1.277 12.359 1.00 0.00 H new ATOM 0 HG2 ARG A 778 9.687 0.861 10.338 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.664 1.090 12.075 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.360 -0.681 12.361 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.344 -1.005 10.639 1.00 0.00 H new ATOM 0 HE ARG A 778 11.943 1.711 10.808 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.286 -1.285 12.105 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.938 -0.662 12.151 1.00 0.00 H new ATOM 0 HH21 ARG A 778 14.068 2.506 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 778 15.379 1.476 11.454 1.00 0.00 H new ATOM 443 N VAL A 779 6.508 -2.426 9.739 1.00 0.00 N ATOM 444 CA VAL A 779 5.324 -3.277 9.793 1.00 0.00 C ATOM 445 C VAL A 779 5.283 -4.237 8.610 1.00 0.00 C ATOM 446 O VAL A 779 4.215 -4.531 8.071 1.00 0.00 O ATOM 447 CB VAL A 779 4.032 -2.439 9.806 1.00 0.00 C ATOM 448 CG1 VAL A 779 3.971 -1.570 11.053 1.00 0.00 C ATOM 449 CG2 VAL A 779 3.936 -1.589 8.548 1.00 0.00 C ATOM 0 H VAL A 779 6.408 -1.601 9.147 1.00 0.00 H new ATOM 0 HA VAL A 779 5.387 -3.849 10.719 1.00 0.00 H new ATOM 0 HB VAL A 779 3.179 -3.118 9.824 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.051 -0.985 11.044 1.00 0.00 H new ATOM 0 HG12 VAL A 779 3.990 -2.204 11.940 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.828 -0.897 11.070 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.017 -1.003 8.574 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.793 -0.917 8.496 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.929 -2.236 7.671 1.00 0.00 H new ATOM 459 N HIS A 780 6.453 -4.725 8.209 1.00 0.00 N ATOM 460 CA HIS A 780 6.551 -5.654 7.090 1.00 0.00 C ATOM 461 C HIS A 780 7.446 -6.838 7.443 1.00 0.00 C ATOM 462 O HIS A 780 8.111 -7.408 6.577 1.00 0.00 O ATOM 463 CB HIS A 780 7.095 -4.940 5.852 1.00 0.00 C ATOM 464 CG HIS A 780 6.067 -4.123 5.132 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.752 -4.515 4.999 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.167 -2.927 4.505 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.087 -3.597 4.320 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.923 -2.623 4.008 1.00 0.00 N ATOM 0 H HIS A 780 7.346 -4.492 8.643 1.00 0.00 H new ATOM 0 HA HIS A 780 5.551 -6.029 6.873 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.919 -4.292 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.504 -5.681 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.059 -2.324 4.413 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.039 -3.636 4.064 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.684 -1.782 3.483 1.00 0.00 H new