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 760 CYS SG : rot 100:sc= 0.588 USER MOD Set 1.2: A 763 CYS SG : rot -59:sc= 1.23 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.675 K(o=2.3,f=-4.5!) USER MOD Set 1.4: A 780 HIS : no HD1:sc= -0.203 K(o=2.3,f=-1.6!) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -0.0544 X(o=-0.054,f=-0.054) USER MOD Single : A 765 LYS NZ :NH3+ 163:sc= -0.0288 (180deg=-0.269) USER MOD Single : A 768 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 769 GLN : amide:sc= -0.133 K(o=-0.13,f=-2.3!) USER MOD Single : A 770 SER OG : rot 82:sc= 1.44 USER MOD Single : A 771 SER OG : rot 180:sc= 0 USER MOD Single : A 772 CYS SG : rot 121:sc= 1.12 USER MOD Single : A 774 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 11.170 7.359 -3.218 1.00 0.00 N ATOM 118 CA TYR A 758 11.183 6.110 -2.467 1.00 0.00 C ATOM 119 C TYR A 758 9.832 5.407 -2.553 1.00 0.00 C ATOM 120 O TYR A 758 8.809 5.950 -2.136 1.00 0.00 O ATOM 121 CB TYR A 758 11.540 6.374 -1.003 1.00 0.00 C ATOM 122 CG TYR A 758 12.928 6.944 -0.812 1.00 0.00 C ATOM 123 CD1 TYR A 758 13.154 8.313 -0.885 1.00 0.00 C ATOM 124 CD2 TYR A 758 14.013 6.113 -0.559 1.00 0.00 C ATOM 125 CE1 TYR A 758 14.420 8.838 -0.712 1.00 0.00 C ATOM 126 CE2 TYR A 758 15.282 6.630 -0.383 1.00 0.00 C ATOM 127 CZ TYR A 758 15.481 7.992 -0.461 1.00 0.00 C ATOM 128 OH TYR A 758 16.744 8.510 -0.287 1.00 0.00 O ATOM 0 HA TYR A 758 11.939 5.460 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 758 10.811 7.064 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 758 11.459 5.442 -0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 758 12.326 8.978 -1.080 1.00 0.00 H new ATOM 0 HD2 TYR A 758 13.862 5.045 -0.499 1.00 0.00 H new ATOM 0 HE1 TYR A 758 14.579 9.905 -0.773 1.00 0.00 H new ATOM 0 HE2 TYR A 758 16.114 5.970 -0.185 1.00 0.00 H new ATOM 0 HH TYR A 758 17.376 7.781 -0.118 1.00 0.00 H new ATOM 138 N VAL A 759 9.836 4.194 -3.097 1.00 0.00 N ATOM 139 CA VAL A 759 8.612 3.415 -3.237 1.00 0.00 C ATOM 140 C VAL A 759 8.743 2.059 -2.553 1.00 0.00 C ATOM 141 O VAL A 759 9.688 1.312 -2.806 1.00 0.00 O ATOM 142 CB VAL A 759 8.252 3.197 -4.719 1.00 0.00 C ATOM 143 CG1 VAL A 759 6.891 2.529 -4.845 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.279 4.518 -5.473 1.00 0.00 C ATOM 0 H VAL A 759 10.674 3.730 -3.448 1.00 0.00 H new ATOM 0 HA VAL A 759 7.817 3.986 -2.758 1.00 0.00 H new ATOM 0 HB VAL A 759 8.997 2.536 -5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 759 6.653 2.383 -5.899 1.00 0.00 H new ATOM 0 HG12 VAL A 759 6.912 1.563 -4.340 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.131 3.162 -4.386 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.022 4.346 -6.518 1.00 0.00 H new ATOM 0 HG22 VAL A 759 7.557 5.204 -5.031 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.277 4.952 -5.411 1.00 0.00 H new ATOM 154 N CYS A 760 7.787 1.746 -1.685 1.00 0.00 N ATOM 155 CA CYS A 760 7.793 0.480 -0.962 1.00 0.00 C ATOM 156 C CYS A 760 7.490 -0.684 -1.902 1.00 0.00 C ATOM 157 O CYS A 760 6.404 -0.764 -2.476 1.00 0.00 O ATOM 158 CB CYS A 760 6.770 0.511 0.174 1.00 0.00 C ATOM 159 SG CYS A 760 6.861 -0.920 1.298 1.00 0.00 S ATOM 0 H CYS A 760 6.997 2.353 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 760 8.788 0.336 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.914 1.423 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.769 0.560 -0.254 1.00 0.00 H new ATOM 0 HG CYS A 760 7.512 -0.587 2.373 1.00 0.00 H new ATOM 164 N GLN A 761 8.457 -1.583 -2.053 1.00 0.00 N ATOM 165 CA GLN A 761 8.293 -2.742 -2.923 1.00 0.00 C ATOM 166 C GLN A 761 7.659 -3.905 -2.167 1.00 0.00 C ATOM 167 O GLN A 761 7.016 -4.768 -2.764 1.00 0.00 O ATOM 168 CB GLN A 761 9.645 -3.169 -3.499 1.00 0.00 C ATOM 169 CG GLN A 761 9.556 -4.356 -4.444 1.00 0.00 C ATOM 170 CD GLN A 761 8.740 -4.054 -5.685 1.00 0.00 C ATOM 171 OE1 GLN A 761 9.127 -3.225 -6.509 1.00 0.00 O ATOM 172 NE2 GLN A 761 7.604 -4.727 -5.826 1.00 0.00 N ATOM 0 H GLN A 761 9.362 -1.531 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 761 7.630 -2.460 -3.741 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.087 -2.326 -4.029 1.00 0.00 H new ATOM 0 HB3 GLN A 761 10.318 -3.418 -2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 761 10.561 -4.657 -4.739 1.00 0.00 H new ATOM 0 HG3 GLN A 761 9.112 -5.201 -3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 761 7.322 -5.405 -5.118 1.00 0.00 H new ATOM 0 HE22 GLN A 761 7.014 -4.566 -6.642 1.00 0.00 H new ATOM 181 N GLU A 762 7.845 -3.921 -0.851 1.00 0.00 N ATOM 182 CA GLU A 762 7.291 -4.979 -0.015 1.00 0.00 C ATOM 183 C GLU A 762 5.797 -5.151 -0.273 1.00 0.00 C ATOM 184 O GLU A 762 5.309 -6.269 -0.439 1.00 0.00 O ATOM 185 CB GLU A 762 7.532 -4.670 1.464 1.00 0.00 C ATOM 186 CG GLU A 762 7.653 -5.910 2.334 1.00 0.00 C ATOM 187 CD GLU A 762 8.825 -6.787 1.939 1.00 0.00 C ATOM 188 OE1 GLU A 762 9.688 -6.313 1.171 1.00 0.00 O ATOM 189 OE2 GLU A 762 8.879 -7.948 2.396 1.00 0.00 O ATOM 0 H GLU A 762 8.375 -3.214 -0.341 1.00 0.00 H new ATOM 0 HA GLU A 762 7.796 -5.911 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.443 -4.080 1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.713 -4.054 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 762 7.764 -5.609 3.376 1.00 0.00 H new ATOM 0 HG3 GLU A 762 6.732 -6.489 2.266 1.00 0.00 H new ATOM 196 N CYS A 763 5.076 -4.036 -0.304 1.00 0.00 N ATOM 197 CA CYS A 763 3.638 -4.061 -0.541 1.00 0.00 C ATOM 198 C CYS A 763 3.295 -3.407 -1.876 1.00 0.00 C ATOM 199 O CYS A 763 2.308 -3.763 -2.519 1.00 0.00 O ATOM 200 CB CYS A 763 2.901 -3.346 0.594 1.00 0.00 C ATOM 201 SG CYS A 763 3.293 -1.573 0.734 1.00 0.00 S ATOM 0 H CYS A 763 5.464 -3.103 -0.168 1.00 0.00 H new ATOM 0 HA CYS A 763 3.318 -5.103 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.827 -3.459 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.144 -3.836 1.537 1.00 0.00 H new ATOM 0 HG CYS A 763 4.569 -1.425 0.933 1.00 0.00 H new ATOM 206 N GLY A 764 4.117 -2.446 -2.287 1.00 0.00 N ATOM 207 CA GLY A 764 3.885 -1.758 -3.544 1.00 0.00 C ATOM 208 C GLY A 764 3.077 -0.487 -3.367 1.00 0.00 C ATOM 209 O GLY A 764 1.951 -0.385 -3.854 1.00 0.00 O ATOM 0 H GLY A 764 4.939 -2.132 -1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.843 -1.515 -4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.362 -2.425 -4.229 1.00 0.00 H new ATOM 213 N LYS A 765 3.652 0.485 -2.668 1.00 0.00 N ATOM 214 CA LYS A 765 2.979 1.756 -2.428 1.00 0.00 C ATOM 215 C LYS A 765 3.977 2.910 -2.434 1.00 0.00 C ATOM 216 O LYS A 765 4.909 2.941 -1.631 1.00 0.00 O ATOM 217 CB LYS A 765 2.236 1.718 -1.091 1.00 0.00 C ATOM 218 CG LYS A 765 1.032 2.642 -1.038 1.00 0.00 C ATOM 219 CD LYS A 765 1.449 4.094 -0.870 1.00 0.00 C ATOM 220 CE LYS A 765 0.256 4.985 -0.562 1.00 0.00 C ATOM 221 NZ LYS A 765 -0.313 4.703 0.785 1.00 0.00 N ATOM 0 H LYS A 765 4.583 0.417 -2.257 1.00 0.00 H new ATOM 0 HA LYS A 765 2.261 1.916 -3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 765 1.909 0.697 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 765 2.927 1.989 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 765 0.449 2.534 -1.952 1.00 0.00 H new ATOM 0 HG3 LYS A 765 0.385 2.350 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 765 2.180 4.173 -0.066 1.00 0.00 H new ATOM 0 HD3 LYS A 765 1.938 4.441 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 765 0.560 6.030 -0.616 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -0.513 4.837 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -0.919 5.496 1.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -0.878 3.831 0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 0.460 4.586 1.471 1.00 0.00 H new ATOM 235 N ALA A 766 3.775 3.857 -3.344 1.00 0.00 N ATOM 236 CA ALA A 766 4.655 5.014 -3.451 1.00 0.00 C ATOM 237 C ALA A 766 4.285 6.082 -2.427 1.00 0.00 C ATOM 238 O ALA A 766 3.110 6.397 -2.240 1.00 0.00 O ATOM 239 CB ALA A 766 4.601 5.590 -4.858 1.00 0.00 C ATOM 0 H ALA A 766 3.009 3.846 -4.018 1.00 0.00 H new ATOM 0 HA ALA A 766 5.673 4.685 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 766 5.263 6.453 -4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 766 4.921 4.833 -5.574 1.00 0.00 H new ATOM 0 HB3 ALA A 766 3.580 5.897 -5.086 1.00 0.00 H new ATOM 245 N PHE A 767 5.296 6.635 -1.764 1.00 0.00 N ATOM 246 CA PHE A 767 5.077 7.666 -0.757 1.00 0.00 C ATOM 247 C PHE A 767 5.637 9.008 -1.222 1.00 0.00 C ATOM 248 O PHE A 767 6.145 9.129 -2.337 1.00 0.00 O ATOM 249 CB PHE A 767 5.726 7.261 0.568 1.00 0.00 C ATOM 250 CG PHE A 767 4.966 6.198 1.307 1.00 0.00 C ATOM 251 CD1 PHE A 767 5.139 4.859 0.994 1.00 0.00 C ATOM 252 CD2 PHE A 767 4.080 6.536 2.317 1.00 0.00 C ATOM 253 CE1 PHE A 767 4.440 3.879 1.672 1.00 0.00 C ATOM 254 CE2 PHE A 767 3.378 5.560 2.999 1.00 0.00 C ATOM 255 CZ PHE A 767 3.560 4.229 2.677 1.00 0.00 C ATOM 0 H PHE A 767 6.275 6.386 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 767 4.002 7.772 -0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.738 6.905 0.374 1.00 0.00 H new ATOM 0 HB3 PHE A 767 5.815 8.142 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 767 5.828 4.578 0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 767 3.936 7.575 2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 767 4.582 2.839 1.416 1.00 0.00 H new ATOM 0 HE2 PHE A 767 2.688 5.838 3.782 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.015 3.464 3.210 1.00 0.00 H new ATOM 265 N THR A 768 5.539 10.014 -0.358 1.00 0.00 N ATOM 266 CA THR A 768 6.033 11.347 -0.679 1.00 0.00 C ATOM 267 C THR A 768 7.329 11.647 0.066 1.00 0.00 C ATOM 268 O THR A 768 8.349 11.958 -0.548 1.00 0.00 O ATOM 269 CB THR A 768 4.993 12.430 -0.334 1.00 0.00 C ATOM 270 OG1 THR A 768 4.217 12.021 0.798 1.00 0.00 O ATOM 271 CG2 THR A 768 4.074 12.693 -1.517 1.00 0.00 C ATOM 0 H THR A 768 5.122 9.931 0.569 1.00 0.00 H new ATOM 0 HA THR A 768 6.222 11.364 -1.752 1.00 0.00 H new ATOM 0 HB THR A 768 5.525 13.351 -0.095 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.559 12.715 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 768 3.348 13.461 -1.250 1.00 0.00 H new ATOM 0 HG22 THR A 768 4.665 13.032 -2.368 1.00 0.00 H new ATOM 0 HG23 THR A 768 3.550 11.775 -1.782 1.00 0.00 H new ATOM 279 N GLN A 769 7.280 11.552 1.390 1.00 0.00 N ATOM 280 CA GLN A 769 8.451 11.814 2.218 1.00 0.00 C ATOM 281 C GLN A 769 9.447 10.662 2.132 1.00 0.00 C ATOM 282 O GLN A 769 9.178 9.641 1.499 1.00 0.00 O ATOM 283 CB GLN A 769 8.034 12.035 3.673 1.00 0.00 C ATOM 284 CG GLN A 769 6.935 13.072 3.841 1.00 0.00 C ATOM 285 CD GLN A 769 6.994 13.773 5.184 1.00 0.00 C ATOM 286 OE1 GLN A 769 7.988 13.678 5.904 1.00 0.00 O ATOM 287 NE2 GLN A 769 5.925 14.482 5.529 1.00 0.00 N ATOM 0 H GLN A 769 6.442 11.296 1.913 1.00 0.00 H new ATOM 0 HA GLN A 769 8.934 12.717 1.845 1.00 0.00 H new ATOM 0 HB2 GLN A 769 7.695 11.088 4.093 1.00 0.00 H new ATOM 0 HB3 GLN A 769 8.906 12.345 4.249 1.00 0.00 H new ATOM 0 HG2 GLN A 769 7.015 13.813 3.045 1.00 0.00 H new ATOM 0 HG3 GLN A 769 5.964 12.588 3.730 1.00 0.00 H new ATOM 0 HE21 GLN A 769 5.123 14.533 4.901 1.00 0.00 H new ATOM 0 HE22 GLN A 769 5.906 14.975 6.422 1.00 0.00 H new ATOM 296 N SER A 770 10.600 10.834 2.771 1.00 0.00 N ATOM 297 CA SER A 770 11.639 9.811 2.763 1.00 0.00 C ATOM 298 C SER A 770 11.872 9.262 4.167 1.00 0.00 C ATOM 299 O SER A 770 12.961 8.785 4.486 1.00 0.00 O ATOM 300 CB SER A 770 12.943 10.382 2.203 1.00 0.00 C ATOM 301 OG SER A 770 13.944 9.383 2.122 1.00 0.00 O ATOM 0 H SER A 770 10.838 11.672 3.301 1.00 0.00 H new ATOM 0 HA SER A 770 11.305 8.994 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 770 12.764 10.803 1.214 1.00 0.00 H new ATOM 0 HB3 SER A 770 13.289 11.197 2.838 1.00 0.00 H new ATOM 0 HG SER A 770 13.818 8.859 1.303 1.00 0.00 H new ATOM 307 N SER A 771 10.840 9.333 5.002 1.00 0.00 N ATOM 308 CA SER A 771 10.932 8.848 6.374 1.00 0.00 C ATOM 309 C SER A 771 9.770 7.914 6.699 1.00 0.00 C ATOM 310 O SER A 771 9.948 6.892 7.363 1.00 0.00 O ATOM 311 CB SER A 771 10.946 10.023 7.354 1.00 0.00 C ATOM 312 OG SER A 771 10.055 11.043 6.939 1.00 0.00 O ATOM 0 H SER A 771 9.931 9.722 4.752 1.00 0.00 H new ATOM 0 HA SER A 771 11.863 8.290 6.474 1.00 0.00 H new ATOM 0 HB2 SER A 771 10.667 9.675 8.348 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.956 10.426 7.429 1.00 0.00 H new ATOM 0 HG SER A 771 10.081 11.782 7.582 1.00 0.00 H new ATOM 318 N CYS A 772 8.582 8.272 6.226 1.00 0.00 N ATOM 319 CA CYS A 772 7.389 7.468 6.467 1.00 0.00 C ATOM 320 C CYS A 772 7.614 6.021 6.038 1.00 0.00 C ATOM 321 O CYS A 772 7.128 5.089 6.681 1.00 0.00 O ATOM 322 CB CYS A 772 6.193 8.055 5.716 1.00 0.00 C ATOM 323 SG CYS A 772 6.496 8.347 3.958 1.00 0.00 S ATOM 0 H CYS A 772 8.419 9.114 5.673 1.00 0.00 H new ATOM 0 HA CYS A 772 7.180 7.483 7.537 1.00 0.00 H new ATOM 0 HB2 CYS A 772 5.345 7.378 5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 772 5.909 8.997 6.186 1.00 0.00 H new ATOM 0 HG CYS A 772 5.649 7.659 3.252 1.00 0.00 H new ATOM 329 N LEU A 773 8.351 5.840 4.948 1.00 0.00 N ATOM 330 CA LEU A 773 8.639 4.507 4.431 1.00 0.00 C ATOM 331 C LEU A 773 9.385 3.671 5.467 1.00 0.00 C ATOM 332 O LEU A 773 9.247 2.449 5.509 1.00 0.00 O ATOM 333 CB LEU A 773 9.463 4.603 3.146 1.00 0.00 C ATOM 334 CG LEU A 773 10.150 3.315 2.691 1.00 0.00 C ATOM 335 CD1 LEU A 773 9.117 2.258 2.333 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.068 3.589 1.509 1.00 0.00 C ATOM 0 H LEU A 773 8.760 6.600 4.405 1.00 0.00 H new ATOM 0 HA LEU A 773 7.691 4.017 4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.809 4.945 2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 773 10.226 5.369 3.284 1.00 0.00 H new ATOM 0 HG LEU A 773 10.756 2.938 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.624 1.348 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.501 2.041 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.485 2.626 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.548 2.661 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.484 3.990 0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.830 4.312 1.800 1.00 0.00 H new ATOM 348 N SER A 774 10.175 4.340 6.301 1.00 0.00 N ATOM 349 CA SER A 774 10.945 3.659 7.336 1.00 0.00 C ATOM 350 C SER A 774 10.027 2.879 8.271 1.00 0.00 C ATOM 351 O SER A 774 10.020 1.648 8.268 1.00 0.00 O ATOM 352 CB SER A 774 11.769 4.670 8.136 1.00 0.00 C ATOM 353 OG SER A 774 12.587 4.017 9.091 1.00 0.00 O ATOM 0 H SER A 774 10.299 5.352 6.280 1.00 0.00 H new ATOM 0 HA SER A 774 11.620 2.955 6.849 1.00 0.00 H new ATOM 0 HB2 SER A 774 12.391 5.255 7.458 1.00 0.00 H new ATOM 0 HB3 SER A 774 11.103 5.370 8.641 1.00 0.00 H new ATOM 0 HG SER A 774 13.105 4.684 9.588 1.00 0.00 H new ATOM 359 N ILE A 775 9.253 3.605 9.071 1.00 0.00 N ATOM 360 CA ILE A 775 8.330 2.982 10.012 1.00 0.00 C ATOM 361 C ILE A 775 7.349 2.063 9.292 1.00 0.00 C ATOM 362 O ILE A 775 6.821 1.118 9.880 1.00 0.00 O ATOM 363 CB ILE A 775 7.538 4.038 10.806 1.00 0.00 C ATOM 364 CG1 ILE A 775 8.495 4.990 11.526 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.607 3.362 11.802 1.00 0.00 C ATOM 366 CD1 ILE A 775 7.811 6.202 12.117 1.00 0.00 C ATOM 0 H ILE A 775 9.247 4.625 9.086 1.00 0.00 H new ATOM 0 HA ILE A 775 8.933 2.395 10.705 1.00 0.00 H new ATOM 0 HB ILE A 775 6.934 4.619 10.109 1.00 0.00 H new ATOM 0 HG12 ILE A 775 9.005 4.447 12.322 1.00 0.00 H new ATOM 0 HG13 ILE A 775 9.261 5.321 10.825 1.00 0.00 H new ATOM 0 HG21 ILE A 775 6.054 4.121 12.356 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.907 2.720 11.268 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.193 2.760 12.497 1.00 0.00 H new ATOM 0 HD11 ILE A 775 8.550 6.832 12.612 1.00 0.00 H new ATOM 0 HD12 ILE A 775 7.325 6.769 11.323 1.00 0.00 H new ATOM 0 HD13 ILE A 775 7.064 5.880 12.843 1.00 0.00 H new ATOM 378 N HIS A 776 7.110 2.344 8.015 1.00 0.00 N ATOM 379 CA HIS A 776 6.194 1.541 7.213 1.00 0.00 C ATOM 380 C HIS A 776 6.840 0.218 6.813 1.00 0.00 C ATOM 381 O HIS A 776 6.152 -0.783 6.608 1.00 0.00 O ATOM 382 CB HIS A 776 5.766 2.312 5.964 1.00 0.00 C ATOM 383 CG HIS A 776 4.968 1.491 4.998 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.591 1.416 5.033 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.360 0.709 3.966 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.172 0.621 4.064 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.226 0.179 3.402 1.00 0.00 N ATOM 0 H HIS A 776 7.538 3.122 7.513 1.00 0.00 H new ATOM 0 HA HIS A 776 5.313 1.327 7.817 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.177 3.178 6.266 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.654 2.691 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.376 0.534 3.645 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.143 0.375 3.850 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.201 -0.453 2.602 1.00 0.00 H new ATOM 395 N ARG A 777 8.164 0.221 6.703 1.00 0.00 N ATOM 396 CA ARG A 777 8.902 -0.978 6.325 1.00 0.00 C ATOM 397 C ARG A 777 9.042 -1.927 7.512 1.00 0.00 C ATOM 398 O ARG A 777 9.137 -3.143 7.340 1.00 0.00 O ATOM 399 CB ARG A 777 10.286 -0.605 5.792 1.00 0.00 C ATOM 400 CG ARG A 777 10.819 -1.573 4.748 1.00 0.00 C ATOM 401 CD ARG A 777 12.007 -0.988 4.000 1.00 0.00 C ATOM 402 NE ARG A 777 12.776 -2.016 3.305 1.00 0.00 N ATOM 403 CZ ARG A 777 12.357 -2.630 2.204 1.00 0.00 C ATOM 404 NH1 ARG A 777 11.181 -2.320 1.676 1.00 0.00 N ATOM 405 NH2 ARG A 777 13.114 -3.555 1.629 1.00 0.00 N ATOM 0 H ARG A 777 8.748 1.040 6.870 1.00 0.00 H new ATOM 0 HA ARG A 777 8.342 -1.485 5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.242 0.394 5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.987 -0.561 6.625 1.00 0.00 H new ATOM 0 HG2 ARG A 777 11.115 -2.504 5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 777 10.027 -1.819 4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.654 -0.250 3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.655 -0.463 4.702 1.00 0.00 H new ATOM 0 HE ARG A 777 13.685 -2.277 3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 777 10.596 -1.609 2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 777 10.861 -2.793 0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 777 14.019 -3.796 2.032 1.00 0.00 H new ATOM 0 HH22 ARG A 777 12.791 -4.025 0.784 1.00 0.00 H new ATOM 419 N ARG A 778 9.054 -1.364 8.715 1.00 0.00 N ATOM 420 CA ARG A 778 9.183 -2.159 9.930 1.00 0.00 C ATOM 421 C ARG A 778 7.900 -2.935 10.211 1.00 0.00 C ATOM 422 O ARG A 778 7.929 -4.000 10.828 1.00 0.00 O ATOM 423 CB ARG A 778 9.519 -1.259 11.121 1.00 0.00 C ATOM 424 CG ARG A 778 10.602 -0.235 10.824 1.00 0.00 C ATOM 425 CD ARG A 778 11.494 -0.002 12.034 1.00 0.00 C ATOM 426 NE ARG A 778 11.337 1.344 12.578 1.00 0.00 N ATOM 427 CZ ARG A 778 10.346 1.699 13.387 1.00 0.00 C ATOM 428 NH1 ARG A 778 9.428 0.812 13.745 1.00 0.00 N ATOM 429 NH2 ARG A 778 10.271 2.944 13.841 1.00 0.00 N ATOM 0 H ARG A 778 8.976 -0.360 8.875 1.00 0.00 H new ATOM 0 HA ARG A 778 9.994 -2.873 9.783 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.616 -0.738 11.438 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.839 -1.881 11.957 1.00 0.00 H new ATOM 0 HG2 ARG A 778 11.207 -0.577 9.985 1.00 0.00 H new ATOM 0 HG3 ARG A 778 10.142 0.706 10.523 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.257 -0.735 12.805 1.00 0.00 H new ATOM 0 HD3 ARG A 778 12.535 -0.160 11.753 1.00 0.00 H new ATOM 0 HE ARG A 778 12.027 2.051 12.322 1.00 0.00 H new ATOM 0 HH11 ARG A 778 9.482 -0.146 13.399 1.00 0.00 H new ATOM 0 HH12 ARG A 778 8.668 1.087 14.367 1.00 0.00 H new ATOM 0 HH21 ARG A 778 10.975 3.630 13.568 1.00 0.00 H new ATOM 0 HH22 ARG A 778 9.509 3.215 14.462 1.00 0.00 H new ATOM 443 N VAL A 779 6.775 -2.394 9.754 1.00 0.00 N ATOM 444 CA VAL A 779 5.481 -3.036 9.956 1.00 0.00 C ATOM 445 C VAL A 779 5.138 -3.958 8.791 1.00 0.00 C ATOM 446 O VAL A 779 4.019 -3.938 8.278 1.00 0.00 O ATOM 447 CB VAL A 779 4.358 -1.995 10.120 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.551 -1.198 11.401 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.307 -1.072 8.912 1.00 0.00 C ATOM 0 H VAL A 779 6.733 -1.513 9.242 1.00 0.00 H new ATOM 0 HA VAL A 779 5.558 -3.624 10.871 1.00 0.00 H new ATOM 0 HB VAL A 779 3.406 -2.521 10.188 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.748 -0.468 11.500 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.534 -1.874 12.256 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.510 -0.681 11.367 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.508 -0.343 9.045 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.260 -0.552 8.811 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.117 -1.659 8.013 1.00 0.00 H new ATOM 459 N HIS A 780 6.109 -4.768 8.379 1.00 0.00 N ATOM 460 CA HIS A 780 5.909 -5.700 7.275 1.00 0.00 C ATOM 461 C HIS A 780 6.431 -7.088 7.635 1.00 0.00 C ATOM 462 O HIS A 780 7.598 -7.403 7.403 1.00 0.00 O ATOM 463 CB HIS A 780 6.610 -5.189 6.016 1.00 0.00 C ATOM 464 CG HIS A 780 5.752 -4.297 5.172 1.00 0.00 C ATOM 465 ND1 HIS A 780 4.411 -4.531 4.954 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.051 -3.165 4.493 1.00 0.00 C ATOM 467 CE1 HIS A 780 3.922 -3.581 4.176 1.00 0.00 C ATOM 468 NE2 HIS A 780 4.897 -2.740 3.883 1.00 0.00 N ATOM 0 H HIS A 780 7.041 -4.797 8.793 1.00 0.00 H new ATOM 0 HA HIS A 780 4.839 -5.773 7.082 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.509 -4.646 6.306 1.00 0.00 H new ATOM 0 HB3 HIS A 780 6.932 -6.042 5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.017 -2.685 4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 780 2.899 -3.505 3.838 1.00 0.00 H new ATOM 0 HE2 HIS A 780 4.807 -1.909 3.298 1.00 0.00 H new