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 760 CYS SG : rot 100:sc= 0.759 USER MOD Set 1.2: A 763 CYS SG : rot -56:sc= 1.13 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.867 K(o=2.9,f=-3.2!) USER MOD Set 1.4: A 780 HIS : no HD1:sc= 0.134 K(o=2.9,f=-0.16) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.284 K(o=-0.28,f=-1) 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= -0.574 K(o=-0.57,f=-3.2!) USER MOD Single : A 770 SER OG : rot 56:sc= 1.21 USER MOD Single : A 771 SER OG : rot 180:sc= 0 USER MOD Single : A 772 CYS SG : rot 180:sc= 0 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.784 7.020 -1.766 1.00 0.00 N ATOM 118 CA TYR A 758 11.257 6.065 -0.799 1.00 0.00 C ATOM 119 C TYR A 758 10.013 5.368 -1.344 1.00 0.00 C ATOM 120 O TYR A 758 8.945 5.972 -1.450 1.00 0.00 O ATOM 121 CB TYR A 758 10.924 6.770 0.517 1.00 0.00 C ATOM 122 CG TYR A 758 12.138 7.322 1.232 1.00 0.00 C ATOM 123 CD1 TYR A 758 12.600 8.605 0.966 1.00 0.00 C ATOM 124 CD2 TYR A 758 12.822 6.560 2.171 1.00 0.00 C ATOM 125 CE1 TYR A 758 13.708 9.113 1.616 1.00 0.00 C ATOM 126 CE2 TYR A 758 13.930 7.061 2.826 1.00 0.00 C ATOM 127 CZ TYR A 758 14.369 8.337 2.545 1.00 0.00 C ATOM 128 OH TYR A 758 15.474 8.839 3.195 1.00 0.00 O ATOM 0 HA TYR A 758 12.023 5.312 -0.616 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.229 7.585 0.317 1.00 0.00 H new ATOM 0 HB3 TYR A 758 10.412 6.069 1.176 1.00 0.00 H new ATOM 0 HD1 TYR A 758 12.084 9.215 0.239 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.482 5.559 2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 758 14.055 10.112 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.450 6.456 3.554 1.00 0.00 H new ATOM 0 HH TYR A 758 15.821 8.166 3.817 1.00 0.00 H new ATOM 138 N VAL A 759 10.160 4.093 -1.687 1.00 0.00 N ATOM 139 CA VAL A 759 9.050 3.311 -2.220 1.00 0.00 C ATOM 140 C VAL A 759 9.035 1.906 -1.630 1.00 0.00 C ATOM 141 O VAL A 759 10.079 1.268 -1.489 1.00 0.00 O ATOM 142 CB VAL A 759 9.119 3.212 -3.755 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.935 2.424 -4.293 1.00 0.00 C ATOM 144 CG2 VAL A 759 9.174 4.599 -4.377 1.00 0.00 C ATOM 0 H VAL A 759 11.037 3.579 -1.606 1.00 0.00 H new ATOM 0 HA VAL A 759 8.133 3.829 -1.939 1.00 0.00 H new ATOM 0 HB VAL A 759 10.032 2.681 -4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 759 8.001 2.365 -5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.946 1.418 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 759 7.008 2.924 -4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 759 9.222 4.509 -5.462 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.281 5.158 -4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 759 10.058 5.125 -4.017 1.00 0.00 H new ATOM 154 N CYS A 760 7.844 1.426 -1.288 1.00 0.00 N ATOM 155 CA CYS A 760 7.691 0.095 -0.713 1.00 0.00 C ATOM 156 C CYS A 760 7.374 -0.931 -1.796 1.00 0.00 C ATOM 157 O CYS A 760 6.243 -1.012 -2.276 1.00 0.00 O ATOM 158 CB CYS A 760 6.584 0.097 0.343 1.00 0.00 C ATOM 159 SG CYS A 760 6.444 -1.462 1.276 1.00 0.00 S ATOM 0 H CYS A 760 6.970 1.940 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 760 8.634 -0.181 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.766 0.912 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.631 0.303 -0.145 1.00 0.00 H new ATOM 0 HG CYS A 760 7.032 -1.333 2.428 1.00 0.00 H new ATOM 164 N GLN A 761 8.379 -1.713 -2.176 1.00 0.00 N ATOM 165 CA GLN A 761 8.207 -2.734 -3.202 1.00 0.00 C ATOM 166 C GLN A 761 7.430 -3.929 -2.658 1.00 0.00 C ATOM 167 O GLN A 761 6.784 -4.656 -3.411 1.00 0.00 O ATOM 168 CB GLN A 761 9.568 -3.193 -3.728 1.00 0.00 C ATOM 169 CG GLN A 761 10.283 -2.144 -4.563 1.00 0.00 C ATOM 170 CD GLN A 761 9.430 -1.624 -5.704 1.00 0.00 C ATOM 171 OE1 GLN A 761 8.727 -0.623 -5.562 1.00 0.00 O ATOM 172 NE2 GLN A 761 9.487 -2.304 -6.843 1.00 0.00 N ATOM 0 H GLN A 761 9.321 -1.659 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 761 7.637 -2.296 -4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.201 -3.467 -2.884 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.432 -4.092 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.573 -1.311 -3.922 1.00 0.00 H new ATOM 0 HG3 GLN A 761 11.201 -2.570 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.084 -3.128 -6.916 1.00 0.00 H new ATOM 0 HE22 GLN A 761 8.934 -2.002 -7.645 1.00 0.00 H new ATOM 181 N GLU A 762 7.498 -4.124 -1.344 1.00 0.00 N ATOM 182 CA GLU A 762 6.802 -5.231 -0.700 1.00 0.00 C ATOM 183 C GLU A 762 5.328 -5.250 -1.095 1.00 0.00 C ATOM 184 O GLU A 762 4.867 -6.170 -1.773 1.00 0.00 O ATOM 185 CB GLU A 762 6.932 -5.129 0.821 1.00 0.00 C ATOM 186 CG GLU A 762 6.750 -6.456 1.538 1.00 0.00 C ATOM 187 CD GLU A 762 7.729 -7.513 1.066 1.00 0.00 C ATOM 188 OE1 GLU A 762 8.901 -7.472 1.497 1.00 0.00 O ATOM 189 OE2 GLU A 762 7.324 -8.382 0.266 1.00 0.00 O ATOM 0 H GLU A 762 8.028 -3.530 -0.706 1.00 0.00 H new ATOM 0 HA GLU A 762 7.263 -6.160 -1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 762 7.914 -4.725 1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.193 -4.420 1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 762 6.873 -6.305 2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 762 5.732 -6.813 1.381 1.00 0.00 H new ATOM 196 N CYS A 763 4.593 -4.230 -0.667 1.00 0.00 N ATOM 197 CA CYS A 763 3.172 -4.128 -0.974 1.00 0.00 C ATOM 198 C CYS A 763 2.945 -3.289 -2.228 1.00 0.00 C ATOM 199 O CYS A 763 1.981 -3.501 -2.963 1.00 0.00 O ATOM 200 CB CYS A 763 2.416 -3.515 0.207 1.00 0.00 C ATOM 201 SG CYS A 763 2.923 -1.812 0.610 1.00 0.00 S ATOM 0 H CYS A 763 4.959 -3.461 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 763 2.793 -5.133 -1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.349 -3.522 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 763 2.563 -4.144 1.085 1.00 0.00 H new ATOM 0 HG CYS A 763 4.203 -1.782 0.835 1.00 0.00 H new ATOM 206 N GLY A 764 3.840 -2.335 -2.466 1.00 0.00 N ATOM 207 CA GLY A 764 3.720 -1.479 -3.631 1.00 0.00 C ATOM 208 C GLY A 764 3.193 -0.100 -3.286 1.00 0.00 C ATOM 209 O GLY A 764 2.431 0.492 -4.050 1.00 0.00 O ATOM 0 H GLY A 764 4.646 -2.140 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.695 -1.383 -4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.054 -1.948 -4.356 1.00 0.00 H new ATOM 213 N LYS A 765 3.598 0.414 -2.129 1.00 0.00 N ATOM 214 CA LYS A 765 3.163 1.732 -1.682 1.00 0.00 C ATOM 215 C LYS A 765 4.291 2.750 -1.812 1.00 0.00 C ATOM 216 O LYS A 765 5.294 2.673 -1.103 1.00 0.00 O ATOM 217 CB LYS A 765 2.683 1.668 -0.230 1.00 0.00 C ATOM 218 CG LYS A 765 1.225 1.267 -0.089 1.00 0.00 C ATOM 219 CD LYS A 765 0.721 1.487 1.328 1.00 0.00 C ATOM 220 CE LYS A 765 0.213 2.907 1.524 1.00 0.00 C ATOM 221 NZ LYS A 765 -0.837 2.980 2.578 1.00 0.00 N ATOM 0 H LYS A 765 4.227 -0.063 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 765 2.336 2.049 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.301 0.957 0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.830 2.642 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.618 1.845 -0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.107 0.218 -0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 765 -0.080 0.780 1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 765 1.524 1.286 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 765 1.045 3.556 1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.190 3.282 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -1.157 3.964 2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -1.643 2.380 2.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -0.445 2.647 3.482 1.00 0.00 H new ATOM 235 N ALA A 766 4.118 3.705 -2.720 1.00 0.00 N ATOM 236 CA ALA A 766 5.120 4.741 -2.939 1.00 0.00 C ATOM 237 C ALA A 766 4.618 6.099 -2.461 1.00 0.00 C ATOM 238 O ALA A 766 3.413 6.347 -2.417 1.00 0.00 O ATOM 239 CB ALA A 766 5.500 4.804 -4.411 1.00 0.00 C ATOM 0 H ALA A 766 3.294 3.783 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 766 6.006 4.485 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 766 6.249 5.582 -4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.908 3.843 -4.723 1.00 0.00 H new ATOM 0 HB3 ALA A 766 4.616 5.033 -5.006 1.00 0.00 H new ATOM 245 N PHE A 767 5.550 6.977 -2.103 1.00 0.00 N ATOM 246 CA PHE A 767 5.202 8.310 -1.627 1.00 0.00 C ATOM 247 C PHE A 767 5.908 9.383 -2.450 1.00 0.00 C ATOM 248 O PHE A 767 6.773 9.082 -3.273 1.00 0.00 O ATOM 249 CB PHE A 767 5.571 8.459 -0.149 1.00 0.00 C ATOM 250 CG PHE A 767 4.933 7.427 0.736 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.660 7.624 1.246 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.606 6.259 1.057 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.069 6.676 2.060 1.00 0.00 C ATOM 254 CE2 PHE A 767 5.021 5.308 1.870 1.00 0.00 C ATOM 255 CZ PHE A 767 3.751 5.517 2.373 1.00 0.00 C ATOM 0 H PHE A 767 6.552 6.789 -2.134 1.00 0.00 H new ATOM 0 HA PHE A 767 4.126 8.440 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.654 8.395 -0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.276 9.451 0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 767 3.123 8.529 1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.599 6.090 0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.076 6.842 2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.556 4.402 2.112 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.293 4.775 3.010 1.00 0.00 H new ATOM 265 N THR A 768 5.533 10.638 -2.222 1.00 0.00 N ATOM 266 CA THR A 768 6.128 11.757 -2.943 1.00 0.00 C ATOM 267 C THR A 768 6.866 12.692 -1.993 1.00 0.00 C ATOM 268 O THR A 768 8.049 12.974 -2.181 1.00 0.00 O ATOM 269 CB THR A 768 5.062 12.561 -3.711 1.00 0.00 C ATOM 270 OG1 THR A 768 3.914 12.770 -2.881 1.00 0.00 O ATOM 271 CG2 THR A 768 4.649 11.835 -4.983 1.00 0.00 C ATOM 0 H THR A 768 4.820 10.905 -1.544 1.00 0.00 H new ATOM 0 HA THR A 768 6.836 11.334 -3.655 1.00 0.00 H new ATOM 0 HB THR A 768 5.492 13.524 -3.985 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.242 13.283 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 768 3.896 12.422 -5.508 1.00 0.00 H new ATOM 0 HG22 THR A 768 5.519 11.703 -5.626 1.00 0.00 H new ATOM 0 HG23 THR A 768 4.236 10.859 -4.727 1.00 0.00 H new ATOM 279 N GLN A 769 6.161 13.170 -0.972 1.00 0.00 N ATOM 280 CA GLN A 769 6.752 14.074 0.007 1.00 0.00 C ATOM 281 C GLN A 769 6.549 13.549 1.425 1.00 0.00 C ATOM 282 O GLN A 769 5.877 14.179 2.241 1.00 0.00 O ATOM 283 CB GLN A 769 6.141 15.470 -0.124 1.00 0.00 C ATOM 284 CG GLN A 769 6.114 15.991 -1.551 1.00 0.00 C ATOM 285 CD GLN A 769 7.502 16.143 -2.144 1.00 0.00 C ATOM 286 OE1 GLN A 769 8.506 15.950 -1.458 1.00 0.00 O ATOM 287 NE2 GLN A 769 7.565 16.489 -3.424 1.00 0.00 N ATOM 0 H GLN A 769 5.181 12.946 -0.802 1.00 0.00 H new ATOM 0 HA GLN A 769 7.823 14.133 -0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 769 5.123 15.450 0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 769 6.707 16.165 0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 769 5.531 15.310 -2.171 1.00 0.00 H new ATOM 0 HG3 GLN A 769 5.607 16.955 -1.572 1.00 0.00 H new ATOM 0 HE21 GLN A 769 6.707 16.639 -3.955 1.00 0.00 H new ATOM 0 HE22 GLN A 769 8.472 16.605 -3.877 1.00 0.00 H new ATOM 296 N SER A 770 7.136 12.390 1.711 1.00 0.00 N ATOM 297 CA SER A 770 7.016 11.778 3.029 1.00 0.00 C ATOM 298 C SER A 770 7.910 10.546 3.138 1.00 0.00 C ATOM 299 O SER A 770 8.100 9.815 2.167 1.00 0.00 O ATOM 300 CB SER A 770 5.562 11.392 3.305 1.00 0.00 C ATOM 301 OG SER A 770 4.857 12.462 3.912 1.00 0.00 O ATOM 0 H SER A 770 7.699 11.857 1.048 1.00 0.00 H new ATOM 0 HA SER A 770 7.338 12.507 3.772 1.00 0.00 H new ATOM 0 HB2 SER A 770 5.073 11.113 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 770 5.532 10.517 3.955 1.00 0.00 H new ATOM 0 HG SER A 770 4.929 13.262 3.350 1.00 0.00 H new ATOM 307 N SER A 771 8.457 10.324 4.329 1.00 0.00 N ATOM 308 CA SER A 771 9.334 9.184 4.567 1.00 0.00 C ATOM 309 C SER A 771 8.606 8.089 5.340 1.00 0.00 C ATOM 310 O SER A 771 9.201 7.395 6.165 1.00 0.00 O ATOM 311 CB SER A 771 10.581 9.624 5.336 1.00 0.00 C ATOM 312 OG SER A 771 11.150 10.789 4.762 1.00 0.00 O ATOM 0 H SER A 771 8.308 10.919 5.144 1.00 0.00 H new ATOM 0 HA SER A 771 9.635 8.782 3.600 1.00 0.00 H new ATOM 0 HB2 SER A 771 10.321 9.817 6.377 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.315 8.819 5.335 1.00 0.00 H new ATOM 0 HG SER A 771 11.944 11.051 5.273 1.00 0.00 H new ATOM 318 N CYS A 772 7.314 7.941 5.068 1.00 0.00 N ATOM 319 CA CYS A 772 6.502 6.932 5.738 1.00 0.00 C ATOM 320 C CYS A 772 7.089 5.539 5.535 1.00 0.00 C ATOM 321 O CYS A 772 6.887 4.642 6.356 1.00 0.00 O ATOM 322 CB CYS A 772 5.065 6.974 5.216 1.00 0.00 C ATOM 323 SG CYS A 772 3.979 8.092 6.133 1.00 0.00 S ATOM 0 H CYS A 772 6.807 8.507 4.388 1.00 0.00 H new ATOM 0 HA CYS A 772 6.500 7.154 6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.079 7.276 4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.647 5.968 5.252 1.00 0.00 H new ATOM 0 HG CYS A 772 2.787 8.060 5.616 1.00 0.00 H new ATOM 329 N LEU A 773 7.816 5.363 4.437 1.00 0.00 N ATOM 330 CA LEU A 773 8.431 4.078 4.124 1.00 0.00 C ATOM 331 C LEU A 773 9.248 3.564 5.305 1.00 0.00 C ATOM 332 O LEU A 773 9.383 2.356 5.501 1.00 0.00 O ATOM 333 CB LEU A 773 9.324 4.206 2.889 1.00 0.00 C ATOM 334 CG LEU A 773 10.012 2.922 2.423 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.041 2.049 1.643 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.235 3.249 1.577 1.00 0.00 C ATOM 0 H LEU A 773 7.994 6.094 3.749 1.00 0.00 H new ATOM 0 HA LEU A 773 7.635 3.362 3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.720 4.590 2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.092 4.951 3.096 1.00 0.00 H new ATOM 0 HG LEU A 773 10.340 2.369 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.548 1.140 1.320 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.196 1.786 2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.682 2.594 0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.712 2.324 1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.930 3.824 0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.940 3.834 2.168 1.00 0.00 H new ATOM 348 N SER A 774 9.790 4.489 6.091 1.00 0.00 N ATOM 349 CA SER A 774 10.595 4.130 7.252 1.00 0.00 C ATOM 350 C SER A 774 9.815 3.216 8.193 1.00 0.00 C ATOM 351 O SER A 774 10.086 2.018 8.278 1.00 0.00 O ATOM 352 CB SER A 774 11.041 5.388 8.000 1.00 0.00 C ATOM 353 OG SER A 774 11.474 5.076 9.312 1.00 0.00 O ATOM 0 H SER A 774 9.686 5.493 5.944 1.00 0.00 H new ATOM 0 HA SER A 774 11.476 3.594 6.899 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.850 5.872 7.453 1.00 0.00 H new ATOM 0 HB3 SER A 774 10.216 6.099 8.046 1.00 0.00 H new ATOM 0 HG SER A 774 11.755 5.897 9.768 1.00 0.00 H new ATOM 359 N ILE A 775 8.845 3.791 8.896 1.00 0.00 N ATOM 360 CA ILE A 775 8.025 3.029 9.829 1.00 0.00 C ATOM 361 C ILE A 775 7.189 1.983 9.099 1.00 0.00 C ATOM 362 O ILE A 775 7.001 0.869 9.589 1.00 0.00 O ATOM 363 CB ILE A 775 7.087 3.948 10.635 1.00 0.00 C ATOM 364 CG1 ILE A 775 7.898 5.003 11.391 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.244 3.129 11.600 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.061 6.153 11.906 1.00 0.00 C ATOM 0 H ILE A 775 8.608 4.781 8.837 1.00 0.00 H new ATOM 0 HA ILE A 775 8.709 2.530 10.515 1.00 0.00 H new ATOM 0 HB ILE A 775 6.418 4.458 9.942 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.404 4.527 12.231 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.673 5.395 10.732 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.587 3.792 12.162 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.644 2.412 11.040 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.897 2.595 12.290 1.00 0.00 H new ATOM 0 HD11 ILE A 775 7.701 6.862 12.431 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.576 6.654 11.068 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.302 5.773 12.590 1.00 0.00 H new ATOM 378 N HIS A 776 6.689 2.349 7.922 1.00 0.00 N ATOM 379 CA HIS A 776 5.875 1.441 7.122 1.00 0.00 C ATOM 380 C HIS A 776 6.628 0.146 6.834 1.00 0.00 C ATOM 381 O HIS A 776 6.020 -0.906 6.638 1.00 0.00 O ATOM 382 CB HIS A 776 5.468 2.111 5.809 1.00 0.00 C ATOM 383 CG HIS A 776 4.704 1.210 4.889 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.441 0.737 5.177 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.029 0.697 3.679 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.024 -0.030 4.185 1.00 0.00 C ATOM 387 NE2 HIS A 776 3.969 -0.070 3.263 1.00 0.00 N ATOM 0 H HIS A 776 6.833 3.267 7.502 1.00 0.00 H new ATOM 0 HA HIS A 776 4.978 1.199 7.692 1.00 0.00 H new ATOM 0 HB2 HIS A 776 4.861 2.989 6.031 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.364 2.464 5.298 1.00 0.00 H new ATOM 0 HD2 HIS A 776 5.951 0.861 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.072 -0.538 4.136 1.00 0.00 H new ATOM 0 HE2 HIS A 776 3.919 -0.587 2.385 1.00 0.00 H new ATOM 395 N ARG A 777 7.954 0.231 6.810 1.00 0.00 N ATOM 396 CA ARG A 777 8.790 -0.934 6.544 1.00 0.00 C ATOM 397 C ARG A 777 8.991 -1.759 7.811 1.00 0.00 C ATOM 398 O ARG A 777 9.198 -2.971 7.748 1.00 0.00 O ATOM 399 CB ARG A 777 10.146 -0.498 5.986 1.00 0.00 C ATOM 400 CG ARG A 777 10.171 -0.378 4.471 1.00 0.00 C ATOM 401 CD ARG A 777 11.577 -0.115 3.956 1.00 0.00 C ATOM 402 NE ARG A 777 12.396 -1.325 3.960 1.00 0.00 N ATOM 403 CZ ARG A 777 12.279 -2.295 3.060 1.00 0.00 C ATOM 404 NH1 ARG A 777 11.383 -2.197 2.088 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.061 -3.365 3.130 1.00 0.00 N ATOM 0 H ARG A 777 8.473 1.094 6.971 1.00 0.00 H new ATOM 0 HA ARG A 777 8.282 -1.553 5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.417 0.463 6.423 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.905 -1.215 6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.785 -1.295 4.026 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.511 0.431 4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.523 0.283 2.943 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.053 0.647 4.573 1.00 0.00 H new ATOM 0 HE ARG A 777 13.096 -1.431 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 777 10.781 -1.375 2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 777 11.295 -2.943 1.398 1.00 0.00 H new ATOM 0 HH21 ARG A 777 13.753 -3.443 3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 777 12.970 -4.109 2.438 1.00 0.00 H new ATOM 419 N ARG A 778 8.928 -1.095 8.960 1.00 0.00 N ATOM 420 CA ARG A 778 9.105 -1.766 10.242 1.00 0.00 C ATOM 421 C ARG A 778 8.124 -2.926 10.388 1.00 0.00 C ATOM 422 O ARG A 778 8.515 -4.047 10.711 1.00 0.00 O ATOM 423 CB ARG A 778 8.915 -0.775 11.392 1.00 0.00 C ATOM 424 CG ARG A 778 9.898 0.384 11.365 1.00 0.00 C ATOM 425 CD ARG A 778 11.316 -0.081 11.655 1.00 0.00 C ATOM 426 NE ARG A 778 12.160 1.007 12.143 1.00 0.00 N ATOM 427 CZ ARG A 778 13.330 0.818 12.742 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.794 -0.411 12.925 1.00 0.00 N ATOM 429 NH2 ARG A 778 14.040 1.859 13.158 1.00 0.00 N ATOM 0 H ARG A 778 8.756 -0.092 9.030 1.00 0.00 H new ATOM 0 HA ARG A 778 10.119 -2.163 10.279 1.00 0.00 H new ATOM 0 HB2 ARG A 778 7.900 -0.380 11.356 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.018 -1.306 12.339 1.00 0.00 H new ATOM 0 HG2 ARG A 778 9.865 0.868 10.389 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.601 1.131 12.101 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.291 -0.880 12.396 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.753 -0.500 10.748 1.00 0.00 H new ATOM 0 HE ARG A 778 11.833 1.965 12.017 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.252 -1.214 12.605 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.693 -0.553 13.385 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.687 2.806 13.018 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.939 1.712 13.618 1.00 0.00 H new ATOM 443 N VAL A 779 6.846 -2.646 10.149 1.00 0.00 N ATOM 444 CA VAL A 779 5.809 -3.665 10.253 1.00 0.00 C ATOM 445 C VAL A 779 5.990 -4.745 9.192 1.00 0.00 C ATOM 446 O VAL A 779 5.567 -5.887 9.374 1.00 0.00 O ATOM 447 CB VAL A 779 4.403 -3.052 10.111 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.090 -2.153 11.297 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.288 -2.282 8.804 1.00 0.00 C ATOM 0 H VAL A 779 6.505 -1.722 9.882 1.00 0.00 H new ATOM 0 HA VAL A 779 5.904 -4.113 11.242 1.00 0.00 H new ATOM 0 HB VAL A 779 3.673 -3.861 10.096 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.093 -1.729 11.179 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.130 -2.737 12.217 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.823 -1.348 11.347 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.288 -1.856 8.720 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.027 -1.481 8.787 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.466 -2.957 7.967 1.00 0.00 H new ATOM 459 N HIS A 780 6.621 -4.376 8.082 1.00 0.00 N ATOM 460 CA HIS A 780 6.860 -5.314 6.991 1.00 0.00 C ATOM 461 C HIS A 780 7.916 -6.343 7.380 1.00 0.00 C ATOM 462 O HIS A 780 9.108 -6.148 7.139 1.00 0.00 O ATOM 463 CB HIS A 780 7.301 -4.564 5.733 1.00 0.00 C ATOM 464 CG HIS A 780 6.162 -4.138 4.859 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.203 -5.012 4.393 1.00 0.00 N ATOM 466 CD2 HIS A 780 5.831 -2.921 4.367 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.332 -4.352 3.651 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.690 -3.081 3.620 1.00 0.00 N ATOM 0 H HIS A 780 6.976 -3.435 7.914 1.00 0.00 H new ATOM 0 HA HIS A 780 5.927 -5.838 6.785 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.872 -3.683 6.027 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.972 -5.201 5.157 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.365 -1.997 4.531 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.473 -4.779 3.154 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.199 -2.339 3.122 1.00 0.00 H new