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= 0.528 USER MOD Set 1.2: A 763 CYS SG : rot -63:sc= 1.11 USER MOD Set 1.3: A 776 HIS : no HD1:sc= 0.486 K(o=1.7,f=-4.4!) USER MOD Set 1.4: A 780 HIS : no HE2:sc= -0.377 K(o=1.7,f=-1.3) USER MOD Single : A 758 TYR OH : rot 180:sc= 0 USER MOD Single : A 761 GLN : amide:sc= -1.2 K(o=-1.2,f=-3.5!) USER MOD Single : A 765 LYS NZ :NH3+ -154:sc= -0.106 (180deg=-0.58) 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) USER MOD Single : A 770 SER OG : rot 180:sc= 0 USER MOD Single : A 771 SER OG : rot 59:sc= 0.156 USER MOD Single : A 772 CYS SG : rot -26:sc= 0.0228 USER MOD Single : A 774 SER OG : rot 180:sc= -0.0156 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 758 12.279 6.771 -3.007 1.00 0.00 N ATOM 118 CA TYR A 758 11.981 5.617 -2.168 1.00 0.00 C ATOM 119 C TYR A 758 10.577 5.089 -2.446 1.00 0.00 C ATOM 120 O TYR A 758 9.605 5.846 -2.449 1.00 0.00 O ATOM 121 CB TYR A 758 12.115 5.986 -0.690 1.00 0.00 C ATOM 122 CG TYR A 758 13.381 6.747 -0.368 1.00 0.00 C ATOM 123 CD1 TYR A 758 14.626 6.139 -0.474 1.00 0.00 C ATOM 124 CD2 TYR A 758 13.333 8.073 0.043 1.00 0.00 C ATOM 125 CE1 TYR A 758 15.786 6.829 -0.181 1.00 0.00 C ATOM 126 CE2 TYR A 758 14.488 8.772 0.337 1.00 0.00 C ATOM 127 CZ TYR A 758 15.712 8.146 0.224 1.00 0.00 C ATOM 128 OH TYR A 758 16.864 8.838 0.517 1.00 0.00 O ATOM 0 HA TYR A 758 12.699 4.832 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 758 11.255 6.587 -0.395 1.00 0.00 H new ATOM 0 HB3 TYR A 758 12.087 5.075 -0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 758 14.688 5.108 -0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 758 12.376 8.566 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 758 16.745 6.341 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 758 14.433 9.803 0.654 1.00 0.00 H new ATOM 0 HH TYR A 758 16.637 9.753 0.785 1.00 0.00 H new ATOM 138 N VAL A 759 10.478 3.784 -2.680 1.00 0.00 N ATOM 139 CA VAL A 759 9.193 3.153 -2.958 1.00 0.00 C ATOM 140 C VAL A 759 9.128 1.753 -2.358 1.00 0.00 C ATOM 141 O VAL A 759 10.097 0.996 -2.414 1.00 0.00 O ATOM 142 CB VAL A 759 8.928 3.063 -4.472 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.520 2.552 -4.739 1.00 0.00 C ATOM 144 CG2 VAL A 759 9.146 4.417 -5.132 1.00 0.00 C ATOM 0 H VAL A 759 11.272 3.144 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 759 8.427 3.778 -2.499 1.00 0.00 H new ATOM 0 HB VAL A 759 9.634 2.354 -4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.351 2.495 -5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.403 1.561 -4.301 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.795 3.233 -4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 759 8.954 4.335 -6.202 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.465 5.148 -4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 759 10.175 4.739 -4.971 1.00 0.00 H new ATOM 154 N CYS A 760 7.978 1.414 -1.784 1.00 0.00 N ATOM 155 CA CYS A 760 7.784 0.104 -1.173 1.00 0.00 C ATOM 156 C CYS A 760 7.368 -0.927 -2.218 1.00 0.00 C ATOM 157 O CYS A 760 6.246 -0.894 -2.723 1.00 0.00 O ATOM 158 CB CYS A 760 6.728 0.185 -0.070 1.00 0.00 C ATOM 159 SG CYS A 760 6.795 -1.189 1.125 1.00 0.00 S ATOM 0 H CYS A 760 7.166 2.029 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 760 8.732 -0.211 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 760 6.850 1.126 0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.739 0.206 -0.529 1.00 0.00 H new ATOM 0 HG CYS A 760 7.413 -0.799 2.200 1.00 0.00 H new ATOM 164 N GLN A 761 8.279 -1.841 -2.535 1.00 0.00 N ATOM 165 CA GLN A 761 8.006 -2.882 -3.520 1.00 0.00 C ATOM 166 C GLN A 761 7.344 -4.090 -2.865 1.00 0.00 C ATOM 167 O GLN A 761 6.622 -4.843 -3.519 1.00 0.00 O ATOM 168 CB GLN A 761 9.300 -3.308 -4.214 1.00 0.00 C ATOM 169 CG GLN A 761 9.094 -4.360 -5.293 1.00 0.00 C ATOM 170 CD GLN A 761 9.144 -5.773 -4.747 1.00 0.00 C ATOM 171 OE1 GLN A 761 9.584 -6.001 -3.620 1.00 0.00 O ATOM 172 NE2 GLN A 761 8.692 -6.733 -5.546 1.00 0.00 N ATOM 0 H GLN A 761 9.212 -1.882 -2.125 1.00 0.00 H new ATOM 0 HA GLN A 761 7.321 -2.474 -4.263 1.00 0.00 H new ATOM 0 HB2 GLN A 761 9.770 -2.431 -4.659 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.992 -3.696 -3.467 1.00 0.00 H new ATOM 0 HG2 GLN A 761 8.131 -4.195 -5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 761 9.860 -4.243 -6.060 1.00 0.00 H new ATOM 0 HE21 GLN A 761 8.336 -6.500 -6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 761 8.701 -7.704 -5.233 1.00 0.00 H new ATOM 181 N GLU A 762 7.594 -4.268 -1.572 1.00 0.00 N ATOM 182 CA GLU A 762 7.023 -5.385 -0.831 1.00 0.00 C ATOM 183 C GLU A 762 5.510 -5.448 -1.021 1.00 0.00 C ATOM 184 O GLU A 762 4.952 -6.509 -1.306 1.00 0.00 O ATOM 185 CB GLU A 762 7.355 -5.262 0.658 1.00 0.00 C ATOM 186 CG GLU A 762 7.365 -6.593 1.392 1.00 0.00 C ATOM 187 CD GLU A 762 5.996 -7.243 1.438 1.00 0.00 C ATOM 188 OE1 GLU A 762 5.064 -6.624 1.993 1.00 0.00 O ATOM 189 OE2 GLU A 762 5.856 -8.371 0.920 1.00 0.00 O ATOM 0 H GLU A 762 8.188 -3.653 -1.016 1.00 0.00 H new ATOM 0 HA GLU A 762 7.460 -6.305 -1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 762 8.331 -4.790 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.628 -4.602 1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 762 8.068 -7.268 0.903 1.00 0.00 H new ATOM 0 HG3 GLU A 762 7.725 -6.440 2.409 1.00 0.00 H new ATOM 196 N CYS A 763 4.852 -4.305 -0.863 1.00 0.00 N ATOM 197 CA CYS A 763 3.404 -4.228 -1.016 1.00 0.00 C ATOM 198 C CYS A 763 3.031 -3.421 -2.256 1.00 0.00 C ATOM 199 O CYS A 763 1.984 -3.643 -2.863 1.00 0.00 O ATOM 200 CB CYS A 763 2.771 -3.597 0.226 1.00 0.00 C ATOM 201 SG CYS A 763 3.234 -1.856 0.493 1.00 0.00 S ATOM 0 H CYS A 763 5.299 -3.418 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 763 3.022 -5.242 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.686 -3.665 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.060 -4.177 1.102 1.00 0.00 H new ATOM 0 HG CYS A 763 4.514 -1.775 0.704 1.00 0.00 H new ATOM 206 N GLY A 764 3.896 -2.482 -2.627 1.00 0.00 N ATOM 207 CA GLY A 764 3.640 -1.656 -3.793 1.00 0.00 C ATOM 208 C GLY A 764 3.039 -0.312 -3.431 1.00 0.00 C ATOM 209 O GLY A 764 1.991 0.069 -3.952 1.00 0.00 O ATOM 0 H GLY A 764 4.769 -2.278 -2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.572 -1.499 -4.335 1.00 0.00 H new ATOM 0 HA3 GLY A 764 2.964 -2.183 -4.467 1.00 0.00 H new ATOM 213 N LYS A 765 3.703 0.408 -2.533 1.00 0.00 N ATOM 214 CA LYS A 765 3.229 1.717 -2.100 1.00 0.00 C ATOM 215 C LYS A 765 4.384 2.709 -2.003 1.00 0.00 C ATOM 216 O LYS A 765 5.430 2.404 -1.431 1.00 0.00 O ATOM 217 CB LYS A 765 2.524 1.605 -0.747 1.00 0.00 C ATOM 218 CG LYS A 765 1.443 2.651 -0.535 1.00 0.00 C ATOM 219 CD LYS A 765 0.066 2.107 -0.879 1.00 0.00 C ATOM 220 CE LYS A 765 -0.303 2.398 -2.326 1.00 0.00 C ATOM 221 NZ LYS A 765 -0.432 3.860 -2.582 1.00 0.00 N ATOM 0 H LYS A 765 4.571 0.107 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 765 2.520 2.083 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.080 0.613 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 765 3.265 1.694 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 765 1.455 2.983 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.655 3.525 -1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.045 1.031 -0.706 1.00 0.00 H new ATOM 0 HD3 LYS A 765 -0.677 2.550 -0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 765 0.457 1.979 -2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 765 -1.243 1.903 -2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 -1.079 4.017 -3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -0.810 4.329 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 0.502 4.256 -2.810 1.00 0.00 H new ATOM 235 N ALA A 766 4.185 3.898 -2.564 1.00 0.00 N ATOM 236 CA ALA A 766 5.209 4.936 -2.536 1.00 0.00 C ATOM 237 C ALA A 766 4.684 6.207 -1.878 1.00 0.00 C ATOM 238 O ALA A 766 3.514 6.560 -2.030 1.00 0.00 O ATOM 239 CB ALA A 766 5.697 5.232 -3.947 1.00 0.00 C ATOM 0 H ALA A 766 3.325 4.166 -3.043 1.00 0.00 H new ATOM 0 HA ALA A 766 6.047 4.571 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 766 6.461 6.009 -3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 766 6.119 4.327 -4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 766 4.861 5.573 -4.557 1.00 0.00 H new ATOM 245 N PHE A 767 5.556 6.891 -1.145 1.00 0.00 N ATOM 246 CA PHE A 767 5.180 8.123 -0.461 1.00 0.00 C ATOM 247 C PHE A 767 6.028 9.295 -0.946 1.00 0.00 C ATOM 248 O PHE A 767 7.248 9.184 -1.071 1.00 0.00 O ATOM 249 CB PHE A 767 5.335 7.959 1.053 1.00 0.00 C ATOM 250 CG PHE A 767 4.609 6.765 1.603 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.242 6.810 1.825 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.294 5.597 1.900 1.00 0.00 C ATOM 253 CE1 PHE A 767 2.571 5.712 2.331 1.00 0.00 C ATOM 254 CE2 PHE A 767 4.628 4.497 2.406 1.00 0.00 C ATOM 255 CZ PHE A 767 3.266 4.555 2.623 1.00 0.00 C ATOM 0 H PHE A 767 6.528 6.613 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 767 4.136 8.333 -0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.394 7.873 1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 767 4.967 8.858 1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.694 7.713 1.600 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.360 5.546 1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 767 1.505 5.759 2.498 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.173 3.592 2.632 1.00 0.00 H new ATOM 0 HZ PHE A 767 2.745 3.697 3.021 1.00 0.00 H new ATOM 265 N THR A 768 5.373 10.419 -1.218 1.00 0.00 N ATOM 266 CA THR A 768 6.064 11.612 -1.691 1.00 0.00 C ATOM 267 C THR A 768 5.945 12.752 -0.686 1.00 0.00 C ATOM 268 O THR A 768 6.790 13.646 -0.646 1.00 0.00 O ATOM 269 CB THR A 768 5.511 12.080 -3.050 1.00 0.00 C ATOM 270 OG1 THR A 768 4.084 11.965 -3.064 1.00 0.00 O ATOM 271 CG2 THR A 768 6.102 11.260 -4.187 1.00 0.00 C ATOM 0 H THR A 768 4.364 10.528 -1.119 1.00 0.00 H new ATOM 0 HA THR A 768 7.114 11.343 -1.808 1.00 0.00 H new ATOM 0 HB THR A 768 5.793 13.123 -3.192 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.740 12.266 -3.931 1.00 0.00 H new ATOM 0 HG21 THR A 768 5.696 11.609 -5.137 1.00 0.00 H new ATOM 0 HG22 THR A 768 7.186 11.373 -4.192 1.00 0.00 H new ATOM 0 HG23 THR A 768 5.848 10.209 -4.048 1.00 0.00 H new ATOM 279 N GLN A 769 4.891 12.713 0.123 1.00 0.00 N ATOM 280 CA GLN A 769 4.662 13.744 1.128 1.00 0.00 C ATOM 281 C GLN A 769 5.722 13.683 2.222 1.00 0.00 C ATOM 282 O GLN A 769 6.447 14.650 2.453 1.00 0.00 O ATOM 283 CB GLN A 769 3.269 13.589 1.740 1.00 0.00 C ATOM 284 CG GLN A 769 2.692 14.888 2.279 1.00 0.00 C ATOM 285 CD GLN A 769 1.192 14.820 2.485 1.00 0.00 C ATOM 286 OE1 GLN A 769 0.420 14.842 1.526 1.00 0.00 O ATOM 287 NE2 GLN A 769 0.770 14.735 3.742 1.00 0.00 N ATOM 0 H GLN A 769 4.183 11.979 0.102 1.00 0.00 H new ATOM 0 HA GLN A 769 4.729 14.715 0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 769 2.593 13.186 0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 769 3.316 12.859 2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 769 3.174 15.130 3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 769 2.923 15.698 1.588 1.00 0.00 H new ATOM 0 HE21 GLN A 769 1.445 14.720 4.507 1.00 0.00 H new ATOM 0 HE22 GLN A 769 -0.229 14.685 3.942 1.00 0.00 H new ATOM 296 N SER A 770 5.805 12.539 2.894 1.00 0.00 N ATOM 297 CA SER A 770 6.774 12.352 3.968 1.00 0.00 C ATOM 298 C SER A 770 7.443 10.985 3.865 1.00 0.00 C ATOM 299 O SER A 770 7.072 10.162 3.028 1.00 0.00 O ATOM 300 CB SER A 770 6.092 12.497 5.330 1.00 0.00 C ATOM 301 OG SER A 770 6.998 12.983 6.305 1.00 0.00 O ATOM 0 H SER A 770 5.213 11.728 2.714 1.00 0.00 H new ATOM 0 HA SER A 770 7.541 13.121 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 770 5.245 13.177 5.245 1.00 0.00 H new ATOM 0 HB3 SER A 770 5.696 11.532 5.646 1.00 0.00 H new ATOM 0 HG SER A 770 6.537 13.068 7.166 1.00 0.00 H new ATOM 307 N SER A 771 8.431 10.751 4.722 1.00 0.00 N ATOM 308 CA SER A 771 9.156 9.485 4.726 1.00 0.00 C ATOM 309 C SER A 771 8.408 8.433 5.539 1.00 0.00 C ATOM 310 O SER A 771 8.888 7.981 6.579 1.00 0.00 O ATOM 311 CB SER A 771 10.563 9.680 5.293 1.00 0.00 C ATOM 312 OG SER A 771 10.518 10.314 6.560 1.00 0.00 O ATOM 0 H SER A 771 8.748 11.421 5.423 1.00 0.00 H new ATOM 0 HA SER A 771 9.233 9.136 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 771 11.059 8.714 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 771 11.157 10.280 4.603 1.00 0.00 H new ATOM 0 HG SER A 771 9.984 9.772 7.178 1.00 0.00 H new ATOM 318 N CYS A 772 7.231 8.050 5.059 1.00 0.00 N ATOM 319 CA CYS A 772 6.415 7.052 5.741 1.00 0.00 C ATOM 320 C CYS A 772 6.987 5.652 5.541 1.00 0.00 C ATOM 321 O CYS A 772 6.784 4.762 6.368 1.00 0.00 O ATOM 322 CB CYS A 772 4.975 7.104 5.230 1.00 0.00 C ATOM 323 SG CYS A 772 3.833 6.026 6.127 1.00 0.00 S ATOM 0 H CYS A 772 6.820 8.415 4.200 1.00 0.00 H new ATOM 0 HA CYS A 772 6.423 7.280 6.807 1.00 0.00 H new ATOM 0 HB2 CYS A 772 4.615 8.131 5.295 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.965 6.829 4.175 1.00 0.00 H new ATOM 0 HG CYS A 772 4.492 5.036 6.652 1.00 0.00 H new ATOM 329 N LEU A 773 7.703 5.464 4.437 1.00 0.00 N ATOM 330 CA LEU A 773 8.304 4.171 4.127 1.00 0.00 C ATOM 331 C LEU A 773 9.133 3.660 5.301 1.00 0.00 C ATOM 332 O LEU A 773 9.256 2.452 5.507 1.00 0.00 O ATOM 333 CB LEU A 773 9.181 4.282 2.879 1.00 0.00 C ATOM 334 CG LEU A 773 9.900 3.002 2.448 1.00 0.00 C ATOM 335 CD1 LEU A 773 8.939 2.065 1.735 1.00 0.00 C ATOM 336 CD2 LEU A 773 11.087 3.332 1.555 1.00 0.00 C ATOM 0 H LEU A 773 7.881 6.190 3.743 1.00 0.00 H new ATOM 0 HA LEU A 773 7.500 3.460 3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.559 4.622 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 773 9.930 5.055 3.053 1.00 0.00 H new ATOM 0 HG LEU A 773 10.271 2.498 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.468 1.160 1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.122 1.802 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.537 2.560 0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.586 2.410 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.739 3.858 0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.788 3.965 2.100 1.00 0.00 H new ATOM 348 N SER A 774 9.697 4.586 6.069 1.00 0.00 N ATOM 349 CA SER A 774 10.515 4.230 7.222 1.00 0.00 C ATOM 350 C SER A 774 9.745 3.319 8.173 1.00 0.00 C ATOM 351 O SER A 774 10.029 2.125 8.273 1.00 0.00 O ATOM 352 CB SER A 774 10.971 5.490 7.960 1.00 0.00 C ATOM 353 OG SER A 774 11.298 5.200 9.308 1.00 0.00 O ATOM 0 H SER A 774 9.602 5.590 5.913 1.00 0.00 H new ATOM 0 HA SER A 774 11.392 3.692 6.862 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.838 5.917 7.456 1.00 0.00 H new ATOM 0 HB3 SER A 774 10.181 6.241 7.927 1.00 0.00 H new ATOM 0 HG SER A 774 11.588 6.021 9.758 1.00 0.00 H new ATOM 359 N ILE A 775 8.769 3.892 8.870 1.00 0.00 N ATOM 360 CA ILE A 775 7.957 3.133 9.813 1.00 0.00 C ATOM 361 C ILE A 775 7.140 2.062 9.097 1.00 0.00 C ATOM 362 O ILE A 775 6.953 0.960 9.614 1.00 0.00 O ATOM 363 CB ILE A 775 7.003 4.050 10.600 1.00 0.00 C ATOM 364 CG1 ILE A 775 7.795 5.120 11.354 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.158 3.232 11.565 1.00 0.00 C ATOM 366 CD1 ILE A 775 6.927 6.203 11.956 1.00 0.00 C ATOM 0 H ILE A 775 8.522 4.879 8.799 1.00 0.00 H new ATOM 0 HA ILE A 775 8.646 2.656 10.510 1.00 0.00 H new ATOM 0 HB ILE A 775 6.337 4.547 9.895 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.370 4.643 12.148 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.512 5.577 10.672 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.489 3.894 12.114 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.570 2.504 11.006 1.00 0.00 H new ATOM 0 HG23 ILE A 775 6.809 2.711 12.267 1.00 0.00 H new ATOM 0 HD11 ILE A 775 7.556 6.927 12.475 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.372 6.706 11.164 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.227 5.757 12.663 1.00 0.00 H new ATOM 378 N HIS A 776 6.657 2.393 7.904 1.00 0.00 N ATOM 379 CA HIS A 776 5.862 1.459 7.115 1.00 0.00 C ATOM 380 C HIS A 776 6.621 0.156 6.888 1.00 0.00 C ATOM 381 O HIS A 776 6.018 -0.899 6.689 1.00 0.00 O ATOM 382 CB HIS A 776 5.486 2.085 5.772 1.00 0.00 C ATOM 383 CG HIS A 776 4.813 1.131 4.834 1.00 0.00 C ATOM 384 ND1 HIS A 776 3.521 0.684 5.013 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.260 0.538 3.702 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.202 -0.143 4.033 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.241 -0.248 3.224 1.00 0.00 N ATOM 0 H HIS A 776 6.802 3.301 7.462 1.00 0.00 H new ATOM 0 HA HIS A 776 4.951 1.236 7.671 1.00 0.00 H new ATOM 0 HB2 HIS A 776 4.826 2.934 5.948 1.00 0.00 H new ATOM 0 HB3 HIS A 776 6.387 2.474 5.297 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.237 0.661 3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 776 2.254 -0.647 3.914 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.280 -0.820 2.381 1.00 0.00 H new ATOM 395 N ARG A 777 7.947 0.237 6.918 1.00 0.00 N ATOM 396 CA ARG A 777 8.789 -0.936 6.713 1.00 0.00 C ATOM 397 C ARG A 777 8.985 -1.700 8.019 1.00 0.00 C ATOM 398 O ARG A 777 9.199 -2.912 8.015 1.00 0.00 O ATOM 399 CB ARG A 777 10.147 -0.522 6.143 1.00 0.00 C ATOM 400 CG ARG A 777 10.165 -0.415 4.627 1.00 0.00 C ATOM 401 CD ARG A 777 11.547 -0.044 4.111 1.00 0.00 C ATOM 402 NE ARG A 777 12.567 -0.996 4.544 1.00 0.00 N ATOM 403 CZ ARG A 777 13.836 -0.939 4.158 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.240 0.020 3.335 1.00 0.00 N ATOM 405 NH2 ARG A 777 14.705 -1.841 4.595 1.00 0.00 N ATOM 0 H ARG A 777 8.462 1.102 7.082 1.00 0.00 H new ATOM 0 HA ARG A 777 8.288 -1.592 6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 777 10.433 0.439 6.570 1.00 0.00 H new ATOM 0 HB3 ARG A 777 10.899 -1.246 6.456 1.00 0.00 H new ATOM 0 HG2 ARG A 777 9.855 -1.365 4.190 1.00 0.00 H new ATOM 0 HG3 ARG A 777 9.442 0.335 4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 777 11.528 -0.003 3.022 1.00 0.00 H new ATOM 0 HD3 ARG A 777 11.810 0.954 4.463 1.00 0.00 H new ATOM 0 HE ARG A 777 12.289 -1.745 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 777 13.575 0.716 2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.216 0.061 3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 777 14.399 -2.579 5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 777 15.680 -1.796 4.298 1.00 0.00 H new ATOM 419 N ARG A 778 8.910 -0.982 9.135 1.00 0.00 N ATOM 420 CA ARG A 778 9.080 -1.591 10.449 1.00 0.00 C ATOM 421 C ARG A 778 8.014 -2.654 10.697 1.00 0.00 C ATOM 422 O ARG A 778 8.265 -3.657 11.365 1.00 0.00 O ATOM 423 CB ARG A 778 9.016 -0.523 11.542 1.00 0.00 C ATOM 424 CG ARG A 778 10.021 0.602 11.354 1.00 0.00 C ATOM 425 CD ARG A 778 11.421 0.172 11.763 1.00 0.00 C ATOM 426 NE ARG A 778 12.138 -0.472 10.665 1.00 0.00 N ATOM 427 CZ ARG A 778 13.407 -0.858 10.742 1.00 0.00 C ATOM 428 NH1 ARG A 778 14.095 -0.665 11.859 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.990 -1.437 9.701 1.00 0.00 N ATOM 0 H ARG A 778 8.733 0.022 9.155 1.00 0.00 H new ATOM 0 HA ARG A 778 10.059 -2.070 10.476 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.011 -0.101 11.567 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.188 -0.995 12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.026 0.916 10.310 1.00 0.00 H new ATOM 0 HG3 ARG A 778 9.717 1.466 11.945 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.983 1.042 12.102 1.00 0.00 H new ATOM 0 HD3 ARG A 778 11.357 -0.515 12.607 1.00 0.00 H new ATOM 0 HE ARG A 778 11.637 -0.634 9.791 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.650 -0.219 12.661 1.00 0.00 H new ATOM 0 HH12 ARG A 778 15.069 -0.962 11.916 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.464 -1.586 8.840 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.964 -1.733 9.761 1.00 0.00 H new ATOM 443 N VAL A 779 6.821 -2.426 10.156 1.00 0.00 N ATOM 444 CA VAL A 779 5.716 -3.363 10.318 1.00 0.00 C ATOM 445 C VAL A 779 5.834 -4.526 9.339 1.00 0.00 C ATOM 446 O VAL A 779 5.325 -5.619 9.593 1.00 0.00 O ATOM 447 CB VAL A 779 4.357 -2.669 10.113 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.103 -1.654 11.217 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.298 -2.007 8.745 1.00 0.00 C ATOM 0 H VAL A 779 6.595 -1.600 9.602 1.00 0.00 H new ATOM 0 HA VAL A 779 5.770 -3.744 11.338 1.00 0.00 H new ATOM 0 HB VAL A 779 3.573 -3.424 10.160 1.00 0.00 H new ATOM 0 HG11 VAL A 779 3.138 -1.174 11.055 1.00 0.00 H new ATOM 0 HG12 VAL A 779 4.099 -2.160 12.182 1.00 0.00 H new ATOM 0 HG13 VAL A 779 4.890 -0.900 11.206 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.331 -1.521 8.617 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.091 -1.263 8.666 1.00 0.00 H new ATOM 0 HG23 VAL A 779 4.430 -2.762 7.970 1.00 0.00 H new ATOM 459 N HIS A 780 6.508 -4.284 8.219 1.00 0.00 N ATOM 460 CA HIS A 780 6.693 -5.312 7.201 1.00 0.00 C ATOM 461 C HIS A 780 7.607 -6.423 7.711 1.00 0.00 C ATOM 462 O HIS A 780 7.230 -7.595 7.725 1.00 0.00 O ATOM 463 CB HIS A 780 7.277 -4.699 5.928 1.00 0.00 C ATOM 464 CG HIS A 780 6.236 -4.214 4.966 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.074 -4.907 4.701 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.187 -3.096 4.205 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.356 -4.238 3.817 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.009 -3.134 3.500 1.00 0.00 N ATOM 0 H HIS A 780 6.935 -3.385 7.994 1.00 0.00 H new ATOM 0 HA HIS A 780 5.718 -5.743 6.973 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.925 -3.866 6.200 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.902 -5.441 5.431 1.00 0.00 H new ATOM 0 HD1 HIS A 780 4.810 -5.798 5.122 1.00 0.00 H new ATOM 0 HD2 HIS A 780 6.935 -2.318 4.160 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.398 -4.542 3.421 1.00 0.00 H new