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= 0.666 USER MOD Set 1.2: A 763 CYS SG : rot -61:sc= 1.2 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.648 K(o=2.6,f=-3.1!) USER MOD Set 1.4: A 780 HIS : no HD1:sc= 0.0396 K(o=2.6,f=-0.42) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.4) 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= -0.0399 K(o=-0.04,f=-1.4!) USER MOD Single : A 770 SER OG : rot 180:sc= 0.0172 USER MOD Single : A 771 SER OG : rot 180:sc= 0.00479 USER MOD Single : A 772 CYS SG : rot 180:sc= 0 USER MOD Single : A 774 SER OG : rot 180:sc=-0.00401 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 12.241 6.730 -2.388 1.00 0.00 N ATOM 118 CA TYR A 758 11.629 5.950 -1.318 1.00 0.00 C ATOM 119 C TYR A 758 10.324 5.314 -1.785 1.00 0.00 C ATOM 120 O TYR A 758 9.275 5.960 -1.800 1.00 0.00 O ATOM 121 CB TYR A 758 11.371 6.835 -0.097 1.00 0.00 C ATOM 122 CG TYR A 758 12.544 7.713 0.273 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.762 7.159 0.646 1.00 0.00 C ATOM 124 CD2 TYR A 758 12.434 9.098 0.250 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.836 7.958 0.986 1.00 0.00 C ATOM 126 CE2 TYR A 758 13.504 9.905 0.588 1.00 0.00 C ATOM 127 CZ TYR A 758 14.702 9.330 0.955 1.00 0.00 C ATOM 128 OH TYR A 758 15.771 10.130 1.292 1.00 0.00 O ATOM 0 HA TYR A 758 12.321 5.154 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.504 7.465 -0.293 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.119 6.202 0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 758 13.871 6.085 0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 758 11.497 9.551 -0.037 1.00 0.00 H new ATOM 0 HE1 TYR A 758 15.776 7.511 1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 758 13.402 10.980 0.565 1.00 0.00 H new ATOM 0 HH TYR A 758 15.511 11.072 1.217 1.00 0.00 H new ATOM 138 N VAL A 759 10.395 4.043 -2.167 1.00 0.00 N ATOM 139 CA VAL A 759 9.220 3.317 -2.634 1.00 0.00 C ATOM 140 C VAL A 759 9.164 1.917 -2.033 1.00 0.00 C ATOM 141 O VAL A 759 10.139 1.167 -2.087 1.00 0.00 O ATOM 142 CB VAL A 759 9.202 3.206 -4.170 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.959 2.464 -4.637 1.00 0.00 C ATOM 144 CG2 VAL A 759 9.280 4.586 -4.805 1.00 0.00 C ATOM 0 H VAL A 759 11.255 3.494 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 759 8.348 3.884 -2.308 1.00 0.00 H new ATOM 0 HB VAL A 759 10.076 2.636 -4.486 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.963 2.395 -5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.952 1.461 -4.210 1.00 0.00 H new ATOM 0 HG13 VAL A 759 7.069 3.003 -4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 759 9.266 4.488 -5.891 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.427 5.183 -4.483 1.00 0.00 H new ATOM 0 HG23 VAL A 759 10.203 5.077 -4.497 1.00 0.00 H new ATOM 154 N CYS A 760 8.016 1.571 -1.459 1.00 0.00 N ATOM 155 CA CYS A 760 7.831 0.261 -0.847 1.00 0.00 C ATOM 156 C CYS A 760 7.488 -0.788 -1.901 1.00 0.00 C ATOM 157 O CYS A 760 6.386 -0.794 -2.448 1.00 0.00 O ATOM 158 CB CYS A 760 6.726 0.320 0.209 1.00 0.00 C ATOM 159 SG CYS A 760 6.691 -1.116 1.330 1.00 0.00 S ATOM 0 H CYS A 760 7.200 2.180 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 760 8.767 -0.024 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.852 1.227 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.762 0.399 -0.293 1.00 0.00 H new ATOM 0 HG CYS A 760 7.268 -0.805 2.452 1.00 0.00 H new ATOM 164 N GLN A 761 8.440 -1.673 -2.179 1.00 0.00 N ATOM 165 CA GLN A 761 8.238 -2.726 -3.167 1.00 0.00 C ATOM 166 C GLN A 761 7.487 -3.906 -2.559 1.00 0.00 C ATOM 167 O GLN A 761 6.807 -4.650 -3.264 1.00 0.00 O ATOM 168 CB GLN A 761 9.583 -3.195 -3.726 1.00 0.00 C ATOM 169 CG GLN A 761 10.482 -3.842 -2.685 1.00 0.00 C ATOM 170 CD GLN A 761 10.205 -5.323 -2.514 1.00 0.00 C ATOM 171 OE1 GLN A 761 10.123 -6.068 -3.492 1.00 0.00 O ATOM 172 NE2 GLN A 761 10.058 -5.759 -1.268 1.00 0.00 N ATOM 0 H GLN A 761 9.358 -1.682 -1.734 1.00 0.00 H new ATOM 0 HA GLN A 761 7.638 -2.317 -3.980 1.00 0.00 H new ATOM 0 HB2 GLN A 761 9.404 -3.907 -4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 761 10.103 -2.342 -4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 761 11.524 -3.702 -2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.345 -3.338 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.134 -5.107 -0.487 1.00 0.00 H new ATOM 0 HE22 GLN A 761 9.869 -6.746 -1.092 1.00 0.00 H new ATOM 181 N GLU A 762 7.617 -4.071 -1.246 1.00 0.00 N ATOM 182 CA GLU A 762 6.951 -5.163 -0.545 1.00 0.00 C ATOM 183 C GLU A 762 5.459 -5.184 -0.863 1.00 0.00 C ATOM 184 O GLU A 762 4.931 -6.185 -1.348 1.00 0.00 O ATOM 185 CB GLU A 762 7.160 -5.030 0.965 1.00 0.00 C ATOM 186 CG GLU A 762 7.165 -6.361 1.698 1.00 0.00 C ATOM 187 CD GLU A 762 8.542 -6.995 1.747 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.541 -6.248 1.705 1.00 0.00 O ATOM 189 OE2 GLU A 762 8.619 -8.239 1.828 1.00 0.00 O ATOM 0 H GLU A 762 8.176 -3.464 -0.647 1.00 0.00 H new ATOM 0 HA GLU A 762 7.390 -6.101 -0.885 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.106 -4.520 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.372 -4.400 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 762 6.801 -6.213 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 762 6.472 -7.044 1.207 1.00 0.00 H new ATOM 196 N CYS A 763 4.785 -4.073 -0.587 1.00 0.00 N ATOM 197 CA CYS A 763 3.354 -3.962 -0.843 1.00 0.00 C ATOM 198 C CYS A 763 3.090 -3.190 -2.132 1.00 0.00 C ATOM 199 O CYS A 763 2.077 -3.400 -2.797 1.00 0.00 O ATOM 200 CB CYS A 763 2.657 -3.272 0.331 1.00 0.00 C ATOM 201 SG CYS A 763 3.179 -1.546 0.595 1.00 0.00 S ATOM 0 H CYS A 763 5.207 -3.236 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 763 2.951 -4.969 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.580 -3.293 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 763 2.850 -3.842 1.240 1.00 0.00 H new ATOM 0 HG CYS A 763 4.453 -1.512 0.852 1.00 0.00 H new ATOM 206 N GLY A 764 4.009 -2.294 -2.478 1.00 0.00 N ATOM 207 CA GLY A 764 3.858 -1.503 -3.685 1.00 0.00 C ATOM 208 C GLY A 764 3.117 -0.204 -3.438 1.00 0.00 C ATOM 209 O GLY A 764 2.117 0.084 -4.096 1.00 0.00 O ATOM 0 H GLY A 764 4.856 -2.102 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.843 -1.283 -4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.322 -2.087 -4.434 1.00 0.00 H new ATOM 213 N LYS A 765 3.607 0.583 -2.487 1.00 0.00 N ATOM 214 CA LYS A 765 2.986 1.859 -2.153 1.00 0.00 C ATOM 215 C LYS A 765 3.978 3.007 -2.316 1.00 0.00 C ATOM 216 O LYS A 765 4.893 3.167 -1.509 1.00 0.00 O ATOM 217 CB LYS A 765 2.454 1.831 -0.718 1.00 0.00 C ATOM 218 CG LYS A 765 1.042 1.284 -0.604 1.00 0.00 C ATOM 219 CD LYS A 765 0.003 2.361 -0.868 1.00 0.00 C ATOM 220 CE LYS A 765 -1.403 1.867 -0.559 1.00 0.00 C ATOM 221 NZ LYS A 765 -1.770 2.095 0.866 1.00 0.00 N ATOM 0 H LYS A 765 4.434 0.359 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 765 2.155 2.020 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 765 3.120 1.225 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.477 2.842 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.909 0.467 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 765 0.891 0.868 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.224 3.238 -0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.059 2.674 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 765 -2.118 2.378 -1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -1.472 0.803 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -2.734 1.745 1.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -1.104 1.587 1.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 -1.729 3.113 1.077 1.00 0.00 H new ATOM 235 N ALA A 766 3.788 3.802 -3.363 1.00 0.00 N ATOM 236 CA ALA A 766 4.664 4.936 -3.629 1.00 0.00 C ATOM 237 C ALA A 766 4.179 6.187 -2.904 1.00 0.00 C ATOM 238 O ALA A 766 3.092 6.694 -3.179 1.00 0.00 O ATOM 239 CB ALA A 766 4.754 5.194 -5.126 1.00 0.00 C ATOM 0 H ALA A 766 3.035 3.682 -4.041 1.00 0.00 H new ATOM 0 HA ALA A 766 5.657 4.691 -3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.412 6.044 -5.310 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.154 4.311 -5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.761 5.412 -5.518 1.00 0.00 H new ATOM 245 N PHE A 767 4.992 6.679 -1.975 1.00 0.00 N ATOM 246 CA PHE A 767 4.645 7.870 -1.208 1.00 0.00 C ATOM 247 C PHE A 767 5.208 9.125 -1.868 1.00 0.00 C ATOM 248 O PHE A 767 4.459 9.989 -2.327 1.00 0.00 O ATOM 249 CB PHE A 767 5.172 7.752 0.223 1.00 0.00 C ATOM 250 CG PHE A 767 4.617 6.575 0.972 1.00 0.00 C ATOM 251 CD1 PHE A 767 5.122 5.302 0.760 1.00 0.00 C ATOM 252 CD2 PHE A 767 3.591 6.740 1.888 1.00 0.00 C ATOM 253 CE1 PHE A 767 4.613 4.216 1.447 1.00 0.00 C ATOM 254 CE2 PHE A 767 3.079 5.658 2.579 1.00 0.00 C ATOM 255 CZ PHE A 767 3.590 4.394 2.357 1.00 0.00 C ATOM 0 H PHE A 767 5.896 6.271 -1.735 1.00 0.00 H new ATOM 0 HA PHE A 767 3.558 7.951 -1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.259 7.675 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 767 4.930 8.665 0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 767 5.923 5.157 0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 767 3.186 7.726 2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 767 5.015 3.229 1.272 1.00 0.00 H new ATOM 0 HE2 PHE A 767 2.280 5.801 3.292 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.190 3.547 2.894 1.00 0.00 H new ATOM 265 N THR A 768 6.533 9.220 -1.912 1.00 0.00 N ATOM 266 CA THR A 768 7.197 10.369 -2.514 1.00 0.00 C ATOM 267 C THR A 768 6.768 11.668 -1.840 1.00 0.00 C ATOM 268 O THR A 768 6.656 12.706 -2.490 1.00 0.00 O ATOM 269 CB THR A 768 6.900 10.464 -4.022 1.00 0.00 C ATOM 270 OG1 THR A 768 6.853 9.153 -4.595 1.00 0.00 O ATOM 271 CG2 THR A 768 7.959 11.295 -4.731 1.00 0.00 C ATOM 0 H THR A 768 7.168 8.515 -1.538 1.00 0.00 H new ATOM 0 HA THR A 768 8.268 10.225 -2.371 1.00 0.00 H new ATOM 0 HB THR A 768 5.933 10.951 -4.150 1.00 0.00 H new ATOM 0 HG1 THR A 768 6.662 9.222 -5.554 1.00 0.00 H new ATOM 0 HG21 THR A 768 7.728 11.348 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 768 7.973 12.301 -4.312 1.00 0.00 H new ATOM 0 HG23 THR A 768 8.936 10.832 -4.595 1.00 0.00 H new ATOM 279 N GLN A 769 6.529 11.601 -0.534 1.00 0.00 N ATOM 280 CA GLN A 769 6.111 12.772 0.226 1.00 0.00 C ATOM 281 C GLN A 769 6.973 12.948 1.472 1.00 0.00 C ATOM 282 O GLN A 769 7.533 14.019 1.705 1.00 0.00 O ATOM 283 CB GLN A 769 4.639 12.651 0.623 1.00 0.00 C ATOM 284 CG GLN A 769 4.007 13.972 1.031 1.00 0.00 C ATOM 285 CD GLN A 769 3.707 14.866 -0.156 1.00 0.00 C ATOM 286 OE1 GLN A 769 3.719 14.419 -1.303 1.00 0.00 O ATOM 287 NE2 GLN A 769 3.435 16.137 0.114 1.00 0.00 N ATOM 0 H GLN A 769 6.618 10.748 0.019 1.00 0.00 H new ATOM 0 HA GLN A 769 6.237 13.649 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 769 4.079 12.233 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 769 4.551 11.946 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 769 3.084 13.776 1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 769 4.676 14.495 1.715 1.00 0.00 H new ATOM 0 HE21 GLN A 769 3.436 16.465 1.080 1.00 0.00 H new ATOM 0 HE22 GLN A 769 3.225 16.786 -0.644 1.00 0.00 H new ATOM 296 N SER A 770 7.074 11.890 2.270 1.00 0.00 N ATOM 297 CA SER A 770 7.864 11.928 3.495 1.00 0.00 C ATOM 298 C SER A 770 8.620 10.618 3.695 1.00 0.00 C ATOM 299 O SER A 770 8.574 9.726 2.848 1.00 0.00 O ATOM 300 CB SER A 770 6.962 12.199 4.700 1.00 0.00 C ATOM 301 OG SER A 770 7.682 12.832 5.744 1.00 0.00 O ATOM 0 H SER A 770 6.618 10.995 2.090 1.00 0.00 H new ATOM 0 HA SER A 770 8.590 12.736 3.405 1.00 0.00 H new ATOM 0 HB2 SER A 770 6.125 12.829 4.398 1.00 0.00 H new ATOM 0 HB3 SER A 770 6.541 11.261 5.061 1.00 0.00 H new ATOM 0 HG SER A 770 7.083 12.996 6.502 1.00 0.00 H new ATOM 307 N SER A 771 9.315 10.510 4.823 1.00 0.00 N ATOM 308 CA SER A 771 10.085 9.311 5.134 1.00 0.00 C ATOM 309 C SER A 771 9.237 8.308 5.910 1.00 0.00 C ATOM 310 O SER A 771 9.666 7.778 6.936 1.00 0.00 O ATOM 311 CB SER A 771 11.332 9.676 5.943 1.00 0.00 C ATOM 312 OG SER A 771 10.999 10.490 7.053 1.00 0.00 O ATOM 0 H SER A 771 9.361 11.238 5.536 1.00 0.00 H new ATOM 0 HA SER A 771 10.392 8.851 4.194 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.824 8.767 6.289 1.00 0.00 H new ATOM 0 HB3 SER A 771 12.043 10.200 5.304 1.00 0.00 H new ATOM 0 HG SER A 771 11.812 10.708 7.555 1.00 0.00 H new ATOM 318 N CYS A 772 8.032 8.052 5.414 1.00 0.00 N ATOM 319 CA CYS A 772 7.122 7.113 6.060 1.00 0.00 C ATOM 320 C CYS A 772 7.549 5.673 5.796 1.00 0.00 C ATOM 321 O CYS A 772 7.285 4.778 6.600 1.00 0.00 O ATOM 322 CB CYS A 772 5.692 7.333 5.565 1.00 0.00 C ATOM 323 SG CYS A 772 4.418 6.924 6.780 1.00 0.00 S ATOM 0 H CYS A 772 7.662 8.482 4.566 1.00 0.00 H new ATOM 0 HA CYS A 772 7.158 7.292 7.135 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.577 8.377 5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 772 5.532 6.731 4.670 1.00 0.00 H new ATOM 0 HG CYS A 772 3.244 7.145 6.268 1.00 0.00 H new ATOM 329 N LEU A 773 8.208 5.455 4.663 1.00 0.00 N ATOM 330 CA LEU A 773 8.671 4.123 4.291 1.00 0.00 C ATOM 331 C LEU A 773 9.474 3.490 5.422 1.00 0.00 C ATOM 332 O LEU A 773 9.482 2.269 5.584 1.00 0.00 O ATOM 333 CB LEU A 773 9.523 4.193 3.022 1.00 0.00 C ATOM 334 CG LEU A 773 10.156 2.879 2.566 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.128 2.007 1.861 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.345 3.148 1.655 1.00 0.00 C ATOM 0 H LEU A 773 8.434 6.184 3.986 1.00 0.00 H new ATOM 0 HA LEU A 773 7.796 3.502 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.902 4.574 2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.319 4.920 3.182 1.00 0.00 H new ATOM 0 HG LEU A 773 10.512 2.345 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.597 1.076 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.308 1.786 2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.741 2.534 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.783 2.201 1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 773 11.013 3.704 0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 773 12.091 3.732 2.194 1.00 0.00 H new ATOM 348 N SER A 774 10.147 4.328 6.204 1.00 0.00 N ATOM 349 CA SER A 774 10.955 3.850 7.320 1.00 0.00 C ATOM 350 C SER A 774 10.123 2.987 8.263 1.00 0.00 C ATOM 351 O SER A 774 10.303 1.771 8.331 1.00 0.00 O ATOM 352 CB SER A 774 11.554 5.031 8.086 1.00 0.00 C ATOM 353 OG SER A 774 11.867 4.668 9.420 1.00 0.00 O ATOM 0 H SER A 774 10.149 5.341 6.085 1.00 0.00 H new ATOM 0 HA SER A 774 11.763 3.240 6.916 1.00 0.00 H new ATOM 0 HB2 SER A 774 12.455 5.378 7.579 1.00 0.00 H new ATOM 0 HB3 SER A 774 10.849 5.862 8.088 1.00 0.00 H new ATOM 0 HG SER A 774 12.250 5.439 9.888 1.00 0.00 H new ATOM 359 N ILE A 775 9.212 3.625 8.990 1.00 0.00 N ATOM 360 CA ILE A 775 8.350 2.917 9.928 1.00 0.00 C ATOM 361 C ILE A 775 7.408 1.965 9.199 1.00 0.00 C ATOM 362 O ILE A 775 7.107 0.876 9.689 1.00 0.00 O ATOM 363 CB ILE A 775 7.518 3.895 10.777 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.436 4.849 11.543 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.619 3.131 11.738 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.710 6.027 12.155 1.00 0.00 C ATOM 0 H ILE A 775 9.052 4.631 8.947 1.00 0.00 H new ATOM 0 HA ILE A 775 9.004 2.344 10.586 1.00 0.00 H new ATOM 0 HB ILE A 775 6.887 4.484 10.111 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.944 4.295 12.333 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.207 5.219 10.867 1.00 0.00 H new ATOM 0 HG21 ILE A 775 6.037 3.837 12.331 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.944 2.489 11.172 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.231 2.519 12.400 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.424 6.660 12.682 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.225 6.604 11.368 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.958 5.666 12.856 1.00 0.00 H new ATOM 378 N HIS A 776 6.947 2.382 8.024 1.00 0.00 N ATOM 379 CA HIS A 776 6.040 1.566 7.225 1.00 0.00 C ATOM 380 C HIS A 776 6.651 0.198 6.938 1.00 0.00 C ATOM 381 O HIS A 776 5.934 -0.781 6.726 1.00 0.00 O ATOM 382 CB HIS A 776 5.705 2.274 5.912 1.00 0.00 C ATOM 383 CG HIS A 776 4.926 1.425 4.955 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.587 1.140 5.120 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.306 0.798 3.817 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.177 0.374 4.125 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.200 0.152 3.320 1.00 0.00 N ATOM 0 H HIS A 776 7.187 3.280 7.604 1.00 0.00 H new ATOM 0 HA HIS A 776 5.122 1.422 7.795 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.135 3.177 6.131 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.631 2.590 5.433 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.294 0.804 3.381 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.175 -0.006 3.992 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.173 -0.408 2.468 1.00 0.00 H new ATOM 395 N ARG A 777 7.979 0.137 6.932 1.00 0.00 N ATOM 396 CA ARG A 777 8.686 -1.110 6.668 1.00 0.00 C ATOM 397 C ARG A 777 8.889 -1.902 7.957 1.00 0.00 C ATOM 398 O ARG A 777 9.005 -3.127 7.932 1.00 0.00 O ATOM 399 CB ARG A 777 10.038 -0.826 6.013 1.00 0.00 C ATOM 400 CG ARG A 777 9.963 -0.674 4.502 1.00 0.00 C ATOM 401 CD ARG A 777 11.348 -0.619 3.878 1.00 0.00 C ATOM 402 NE ARG A 777 12.127 -1.820 4.169 1.00 0.00 N ATOM 403 CZ ARG A 777 11.988 -2.964 3.508 1.00 0.00 C ATOM 404 NH1 ARG A 777 11.104 -3.062 2.524 1.00 0.00 N ATOM 405 NH2 ARG A 777 12.733 -4.013 3.831 1.00 0.00 N ATOM 0 H ARG A 777 8.587 0.937 7.107 1.00 0.00 H new ATOM 0 HA ARG A 777 8.079 -1.706 5.987 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.455 0.085 6.441 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.726 -1.636 6.255 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.405 -1.509 4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.415 0.235 4.253 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.255 -0.500 2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 777 11.879 0.257 4.251 1.00 0.00 H new ATOM 0 HE ARG A 777 12.815 -1.778 4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 777 10.529 -2.258 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 777 10.999 -3.942 2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 777 13.413 -3.942 4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 777 12.625 -4.891 3.323 1.00 0.00 H new ATOM 419 N ARG A 778 8.933 -1.193 9.080 1.00 0.00 N ATOM 420 CA ARG A 778 9.124 -1.830 10.378 1.00 0.00 C ATOM 421 C ARG A 778 8.026 -2.855 10.648 1.00 0.00 C ATOM 422 O ARG A 778 8.265 -3.883 11.281 1.00 0.00 O ATOM 423 CB ARG A 778 9.139 -0.778 11.488 1.00 0.00 C ATOM 424 CG ARG A 778 10.282 0.217 11.369 1.00 0.00 C ATOM 425 CD ARG A 778 11.586 -0.368 11.888 1.00 0.00 C ATOM 426 NE ARG A 778 11.625 -0.409 13.348 1.00 0.00 N ATOM 427 CZ ARG A 778 12.474 -1.161 14.039 1.00 0.00 C ATOM 428 NH1 ARG A 778 13.350 -1.931 13.407 1.00 0.00 N ATOM 429 NH2 ARG A 778 12.448 -1.145 15.366 1.00 0.00 N ATOM 0 H ARG A 778 8.839 -0.178 9.118 1.00 0.00 H new ATOM 0 HA ARG A 778 10.083 -2.347 10.363 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.194 -0.236 11.476 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.205 -1.281 12.453 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.403 0.511 10.326 1.00 0.00 H new ATOM 0 HG3 ARG A 778 10.039 1.120 11.928 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.713 -1.376 11.494 1.00 0.00 H new ATOM 0 HD3 ARG A 778 12.422 0.226 11.520 1.00 0.00 H new ATOM 0 HE ARG A 778 10.964 0.171 13.865 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.373 -1.947 12.387 1.00 0.00 H new ATOM 0 HH12 ARG A 778 14.001 -2.507 13.941 1.00 0.00 H new ATOM 0 HH21 ARG A 778 11.776 -0.555 15.856 1.00 0.00 H new ATOM 0 HH22 ARG A 778 13.100 -1.723 15.896 1.00 0.00 H new ATOM 443 N VAL A 779 6.822 -2.566 10.165 1.00 0.00 N ATOM 444 CA VAL A 779 5.688 -3.462 10.354 1.00 0.00 C ATOM 445 C VAL A 779 5.708 -4.596 9.335 1.00 0.00 C ATOM 446 O VAL A 779 5.160 -5.672 9.577 1.00 0.00 O ATOM 447 CB VAL A 779 4.351 -2.707 10.238 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.302 -1.553 11.227 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.141 -2.210 8.815 1.00 0.00 C ATOM 0 H VAL A 779 6.607 -1.718 9.640 1.00 0.00 H new ATOM 0 HA VAL A 779 5.777 -3.877 11.358 1.00 0.00 H new ATOM 0 HB VAL A 779 3.542 -3.396 10.480 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.350 -1.031 11.130 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.403 -1.939 12.241 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.118 -0.861 11.019 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.191 -1.679 8.752 1.00 0.00 H new ATOM 0 HG22 VAL A 779 4.953 -1.536 8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.128 -3.059 8.131 1.00 0.00 H new ATOM 459 N HIS A 780 6.344 -4.349 8.194 1.00 0.00 N ATOM 460 CA HIS A 780 6.437 -5.350 7.138 1.00 0.00 C ATOM 461 C HIS A 780 7.320 -6.517 7.571 1.00 0.00 C ATOM 462 O HIS A 780 8.530 -6.512 7.344 1.00 0.00 O ATOM 463 CB HIS A 780 6.993 -4.723 5.859 1.00 0.00 C ATOM 464 CG HIS A 780 5.940 -4.119 4.982 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.764 -4.764 4.664 1.00 0.00 N ATOM 466 CD2 HIS A 780 5.890 -2.919 4.356 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.037 -3.989 3.879 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.697 -2.863 3.678 1.00 0.00 N ATOM 0 H HIS A 780 6.803 -3.464 7.977 1.00 0.00 H new ATOM 0 HA HIS A 780 5.434 -5.729 6.942 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.717 -3.953 6.126 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.531 -5.485 5.295 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.647 -2.149 4.385 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.068 -4.235 3.471 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.373 -2.079 3.111 1.00 0.00 H new