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= 0.163 USER MOD Set 1.2: A 763 CYS SG : rot -53:sc= 0.327 USER MOD Set 1.3: A 776 HIS : no HD1:sc= -0.206 K(o=-0.074,f=-3.3) USER MOD Set 1.4: A 780 HIS : no HD1:sc= -0.359 K(o=-0.074,f=-1) 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 X(o=0,f=0) USER MOD Single : A 770 SER OG : rot 180:sc= 0 USER MOD Single : A 771 SER OG : rot -57:sc= 0.0159 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 11.470 6.929 -1.822 1.00 0.00 N ATOM 118 CA TYR A 758 10.802 6.041 -0.878 1.00 0.00 C ATOM 119 C TYR A 758 9.618 5.338 -1.535 1.00 0.00 C ATOM 120 O TYR A 758 8.488 5.823 -1.487 1.00 0.00 O ATOM 121 CB TYR A 758 10.328 6.827 0.345 1.00 0.00 C ATOM 122 CG TYR A 758 11.410 7.672 0.979 1.00 0.00 C ATOM 123 CD1 TYR A 758 12.603 7.103 1.404 1.00 0.00 C ATOM 124 CD2 TYR A 758 11.238 9.040 1.154 1.00 0.00 C ATOM 125 CE1 TYR A 758 13.595 7.870 1.985 1.00 0.00 C ATOM 126 CE2 TYR A 758 12.224 9.816 1.732 1.00 0.00 C ATOM 127 CZ TYR A 758 13.400 9.226 2.146 1.00 0.00 C ATOM 128 OH TYR A 758 14.385 9.995 2.723 1.00 0.00 O ATOM 0 HA TYR A 758 11.519 5.284 -0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 758 9.499 7.472 0.053 1.00 0.00 H new ATOM 0 HB3 TYR A 758 9.942 6.129 1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 758 12.759 6.042 1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 758 10.317 9.504 0.833 1.00 0.00 H new ATOM 0 HE1 TYR A 758 14.517 7.411 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 758 12.075 10.878 1.859 1.00 0.00 H new ATOM 0 HH TYR A 758 14.090 10.929 2.762 1.00 0.00 H new ATOM 138 N VAL A 759 9.887 4.190 -2.149 1.00 0.00 N ATOM 139 CA VAL A 759 8.845 3.417 -2.815 1.00 0.00 C ATOM 140 C VAL A 759 8.920 1.945 -2.426 1.00 0.00 C ATOM 141 O VAL A 759 9.821 1.223 -2.856 1.00 0.00 O ATOM 142 CB VAL A 759 8.949 3.539 -4.347 1.00 0.00 C ATOM 143 CG1 VAL A 759 7.798 2.806 -5.020 1.00 0.00 C ATOM 144 CG2 VAL A 759 8.977 5.001 -4.764 1.00 0.00 C ATOM 0 H VAL A 759 10.817 3.775 -2.199 1.00 0.00 H new ATOM 0 HA VAL A 759 7.889 3.827 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 759 9.882 3.075 -4.669 1.00 0.00 H new ATOM 0 HG11 VAL A 759 7.888 2.903 -6.102 1.00 0.00 H new ATOM 0 HG12 VAL A 759 7.829 1.751 -4.746 1.00 0.00 H new ATOM 0 HG13 VAL A 759 6.852 3.238 -4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 759 9.051 5.068 -5.849 1.00 0.00 H new ATOM 0 HG22 VAL A 759 8.062 5.492 -4.431 1.00 0.00 H new ATOM 0 HG23 VAL A 759 9.838 5.492 -4.311 1.00 0.00 H new ATOM 154 N CYS A 760 7.968 1.504 -1.611 1.00 0.00 N ATOM 155 CA CYS A 760 7.924 0.118 -1.164 1.00 0.00 C ATOM 156 C CYS A 760 7.561 -0.815 -2.316 1.00 0.00 C ATOM 157 O CYS A 760 6.524 -0.648 -2.958 1.00 0.00 O ATOM 158 CB CYS A 760 6.913 -0.042 -0.026 1.00 0.00 C ATOM 159 SG CYS A 760 7.102 -1.584 0.925 1.00 0.00 S ATOM 0 H CYS A 760 7.215 2.088 -1.246 1.00 0.00 H new ATOM 0 HA CYS A 760 8.916 -0.151 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 760 7.009 0.805 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 760 5.906 -0.005 -0.441 1.00 0.00 H new ATOM 0 HG CYS A 760 7.745 -1.338 2.028 1.00 0.00 H new ATOM 164 N GLN A 761 8.421 -1.795 -2.571 1.00 0.00 N ATOM 165 CA GLN A 761 8.191 -2.753 -3.646 1.00 0.00 C ATOM 166 C GLN A 761 7.531 -4.020 -3.113 1.00 0.00 C ATOM 167 O GLN A 761 6.834 -4.723 -3.845 1.00 0.00 O ATOM 168 CB GLN A 761 9.510 -3.103 -4.337 1.00 0.00 C ATOM 169 CG GLN A 761 10.284 -1.887 -4.820 1.00 0.00 C ATOM 170 CD GLN A 761 11.482 -2.259 -5.672 1.00 0.00 C ATOM 171 OE1 GLN A 761 12.440 -2.862 -5.187 1.00 0.00 O ATOM 172 NE2 GLN A 761 11.435 -1.900 -6.950 1.00 0.00 N ATOM 0 H GLN A 761 9.283 -1.947 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 761 7.520 -2.293 -4.371 1.00 0.00 H new ATOM 0 HB2 GLN A 761 10.134 -3.670 -3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 761 9.304 -3.754 -5.187 1.00 0.00 H new ATOM 0 HG2 GLN A 761 9.619 -1.243 -5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 761 10.620 -1.309 -3.959 1.00 0.00 H new ATOM 0 HE21 GLN A 761 10.621 -1.401 -7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 761 12.213 -2.123 -7.571 1.00 0.00 H new ATOM 181 N GLU A 762 7.756 -4.307 -1.834 1.00 0.00 N ATOM 182 CA GLU A 762 7.184 -5.491 -1.205 1.00 0.00 C ATOM 183 C GLU A 762 5.676 -5.554 -1.434 1.00 0.00 C ATOM 184 O GLU A 762 5.133 -6.604 -1.778 1.00 0.00 O ATOM 185 CB GLU A 762 7.483 -5.493 0.296 1.00 0.00 C ATOM 186 CG GLU A 762 8.815 -6.133 0.650 1.00 0.00 C ATOM 187 CD GLU A 762 8.796 -7.641 0.499 1.00 0.00 C ATOM 188 OE1 GLU A 762 7.726 -8.190 0.163 1.00 0.00 O ATOM 189 OE2 GLU A 762 9.851 -8.273 0.718 1.00 0.00 O ATOM 0 H GLU A 762 8.330 -3.736 -1.214 1.00 0.00 H new ATOM 0 HA GLU A 762 7.641 -6.370 -1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 762 7.474 -4.466 0.661 1.00 0.00 H new ATOM 0 HB3 GLU A 762 6.685 -6.023 0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 762 9.595 -5.718 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 762 9.075 -5.878 1.677 1.00 0.00 H new ATOM 196 N CYS A 763 5.007 -4.423 -1.241 1.00 0.00 N ATOM 197 CA CYS A 763 3.562 -4.348 -1.425 1.00 0.00 C ATOM 198 C CYS A 763 3.207 -3.385 -2.554 1.00 0.00 C ATOM 199 O CYS A 763 2.211 -3.570 -3.252 1.00 0.00 O ATOM 200 CB CYS A 763 2.884 -3.902 -0.128 1.00 0.00 C ATOM 201 SG CYS A 763 3.430 -2.272 0.474 1.00 0.00 S ATOM 0 H CYS A 763 5.442 -3.545 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 763 3.203 -5.342 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 763 1.806 -3.877 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 763 3.077 -4.646 0.645 1.00 0.00 H new ATOM 0 HG CYS A 763 4.727 -2.252 0.557 1.00 0.00 H new ATOM 206 N GLY A 764 4.031 -2.355 -2.728 1.00 0.00 N ATOM 207 CA GLY A 764 3.788 -1.379 -3.773 1.00 0.00 C ATOM 208 C GLY A 764 3.234 -0.075 -3.232 1.00 0.00 C ATOM 209 O GLY A 764 2.499 0.630 -3.922 1.00 0.00 O ATOM 0 H GLY A 764 4.862 -2.180 -2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 764 4.719 -1.182 -4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 764 3.088 -1.794 -4.498 1.00 0.00 H new ATOM 213 N LYS A 765 3.586 0.245 -1.991 1.00 0.00 N ATOM 214 CA LYS A 765 3.120 1.472 -1.356 1.00 0.00 C ATOM 215 C LYS A 765 4.220 2.528 -1.340 1.00 0.00 C ATOM 216 O LYS A 765 5.127 2.481 -0.510 1.00 0.00 O ATOM 217 CB LYS A 765 2.653 1.185 0.073 1.00 0.00 C ATOM 218 CG LYS A 765 1.813 2.298 0.674 1.00 0.00 C ATOM 219 CD LYS A 765 0.812 1.760 1.682 1.00 0.00 C ATOM 220 CE LYS A 765 1.481 1.422 3.006 1.00 0.00 C ATOM 221 NZ LYS A 765 0.544 0.741 3.943 1.00 0.00 N ATOM 0 H LYS A 765 4.193 -0.329 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 765 2.281 1.856 -1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 765 2.074 0.261 0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 765 3.525 1.018 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 765 2.464 3.025 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 765 1.284 2.825 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 765 0.028 2.499 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 765 0.331 0.869 1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 765 2.343 0.780 2.824 1.00 0.00 H new ATOM 0 HE3 LYS A 765 1.856 2.336 3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 765 1.037 0.527 4.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 765 -0.266 1.363 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 765 0.206 -0.144 3.514 1.00 0.00 H new ATOM 235 N ALA A 766 4.131 3.481 -2.263 1.00 0.00 N ATOM 236 CA ALA A 766 5.117 4.551 -2.352 1.00 0.00 C ATOM 237 C ALA A 766 4.587 5.840 -1.732 1.00 0.00 C ATOM 238 O ALA A 766 3.425 5.916 -1.333 1.00 0.00 O ATOM 239 CB ALA A 766 5.512 4.785 -3.803 1.00 0.00 C ATOM 0 H ALA A 766 3.387 3.534 -2.959 1.00 0.00 H new ATOM 0 HA ALA A 766 6.000 4.245 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 766 6.249 5.587 -3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 766 5.940 3.871 -4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 766 4.630 5.065 -4.380 1.00 0.00 H new ATOM 245 N PHE A 767 5.445 6.851 -1.655 1.00 0.00 N ATOM 246 CA PHE A 767 5.063 8.136 -1.082 1.00 0.00 C ATOM 247 C PHE A 767 5.796 9.281 -1.776 1.00 0.00 C ATOM 248 O PHE A 767 6.584 9.061 -2.697 1.00 0.00 O ATOM 249 CB PHE A 767 5.364 8.159 0.419 1.00 0.00 C ATOM 250 CG PHE A 767 4.854 6.951 1.151 1.00 0.00 C ATOM 251 CD1 PHE A 767 3.529 6.875 1.549 1.00 0.00 C ATOM 252 CD2 PHE A 767 5.699 5.893 1.441 1.00 0.00 C ATOM 253 CE1 PHE A 767 3.056 5.765 2.223 1.00 0.00 C ATOM 254 CE2 PHE A 767 5.232 4.780 2.114 1.00 0.00 C ATOM 255 CZ PHE A 767 3.909 4.716 2.507 1.00 0.00 C ATOM 0 H PHE A 767 6.410 6.805 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 767 3.992 8.269 -1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 767 6.442 8.234 0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 767 4.921 9.053 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 767 2.858 7.693 1.330 1.00 0.00 H new ATOM 0 HD2 PHE A 767 6.735 5.938 1.138 1.00 0.00 H new ATOM 0 HE1 PHE A 767 2.021 5.718 2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 767 5.901 3.961 2.333 1.00 0.00 H new ATOM 0 HZ PHE A 767 3.543 3.848 3.035 1.00 0.00 H new ATOM 265 N THR A 768 5.529 10.504 -1.329 1.00 0.00 N ATOM 266 CA THR A 768 6.160 11.683 -1.907 1.00 0.00 C ATOM 267 C THR A 768 6.925 12.471 -0.851 1.00 0.00 C ATOM 268 O THR A 768 8.156 12.497 -0.854 1.00 0.00 O ATOM 269 CB THR A 768 5.121 12.609 -2.569 1.00 0.00 C ATOM 270 OG1 THR A 768 4.344 11.872 -3.520 1.00 0.00 O ATOM 271 CG2 THR A 768 5.802 13.779 -3.261 1.00 0.00 C ATOM 0 H THR A 768 4.880 10.703 -0.568 1.00 0.00 H new ATOM 0 HA THR A 768 6.856 11.328 -2.667 1.00 0.00 H new ATOM 0 HB THR A 768 4.466 13.000 -1.790 1.00 0.00 H new ATOM 0 HG1 THR A 768 3.685 12.467 -3.935 1.00 0.00 H new ATOM 0 HG21 THR A 768 5.048 14.418 -3.721 1.00 0.00 H new ATOM 0 HG22 THR A 768 6.369 14.355 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 768 6.478 13.404 -4.030 1.00 0.00 H new ATOM 279 N GLN A 769 6.190 13.112 0.052 1.00 0.00 N ATOM 280 CA GLN A 769 6.801 13.901 1.115 1.00 0.00 C ATOM 281 C GLN A 769 6.216 13.530 2.473 1.00 0.00 C ATOM 282 O GLN A 769 5.830 14.401 3.253 1.00 0.00 O ATOM 283 CB GLN A 769 6.601 15.394 0.850 1.00 0.00 C ATOM 284 CG GLN A 769 7.429 15.923 -0.310 1.00 0.00 C ATOM 285 CD GLN A 769 8.793 16.421 0.126 1.00 0.00 C ATOM 286 OE1 GLN A 769 8.922 17.521 0.665 1.00 0.00 O ATOM 287 NE2 GLN A 769 9.820 15.613 -0.105 1.00 0.00 N ATOM 0 H GLN A 769 5.170 13.100 0.069 1.00 0.00 H new ATOM 0 HA GLN A 769 7.869 13.682 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 769 5.546 15.580 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 769 6.856 15.952 1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 769 7.554 15.134 -1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 769 6.889 16.735 -0.797 1.00 0.00 H new ATOM 0 HE21 GLN A 769 9.668 14.710 -0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 769 10.762 15.895 0.167 1.00 0.00 H new ATOM 296 N SER A 770 6.152 12.232 2.750 1.00 0.00 N ATOM 297 CA SER A 770 5.610 11.745 4.014 1.00 0.00 C ATOM 298 C SER A 770 6.658 10.947 4.783 1.00 0.00 C ATOM 299 O SER A 770 6.683 10.959 6.014 1.00 0.00 O ATOM 300 CB SER A 770 4.375 10.878 3.762 1.00 0.00 C ATOM 301 OG SER A 770 3.204 11.670 3.678 1.00 0.00 O ATOM 0 H SER A 770 6.469 11.498 2.116 1.00 0.00 H new ATOM 0 HA SER A 770 5.323 12.608 4.615 1.00 0.00 H new ATOM 0 HB2 SER A 770 4.504 10.316 2.837 1.00 0.00 H new ATOM 0 HB3 SER A 770 4.268 10.150 4.566 1.00 0.00 H new ATOM 0 HG SER A 770 2.429 11.092 3.515 1.00 0.00 H new ATOM 307 N SER A 771 7.523 10.255 4.049 1.00 0.00 N ATOM 308 CA SER A 771 8.572 9.448 4.661 1.00 0.00 C ATOM 309 C SER A 771 7.972 8.352 5.538 1.00 0.00 C ATOM 310 O SER A 771 8.560 7.957 6.545 1.00 0.00 O ATOM 311 CB SER A 771 9.503 10.330 5.494 1.00 0.00 C ATOM 312 OG SER A 771 10.774 9.723 5.654 1.00 0.00 O ATOM 0 H SER A 771 7.518 10.237 3.029 1.00 0.00 H new ATOM 0 HA SER A 771 9.147 8.978 3.863 1.00 0.00 H new ATOM 0 HB2 SER A 771 9.618 11.300 5.011 1.00 0.00 H new ATOM 0 HB3 SER A 771 9.058 10.512 6.472 1.00 0.00 H new ATOM 0 HG SER A 771 10.665 8.840 6.064 1.00 0.00 H new ATOM 318 N CYS A 772 6.799 7.867 5.147 1.00 0.00 N ATOM 319 CA CYS A 772 6.118 6.817 5.896 1.00 0.00 C ATOM 320 C CYS A 772 6.794 5.467 5.679 1.00 0.00 C ATOM 321 O CYS A 772 6.721 4.580 6.530 1.00 0.00 O ATOM 322 CB CYS A 772 4.648 6.738 5.482 1.00 0.00 C ATOM 323 SG CYS A 772 3.569 5.992 6.727 1.00 0.00 S ATOM 0 H CYS A 772 6.300 8.184 4.316 1.00 0.00 H new ATOM 0 HA CYS A 772 6.177 7.065 6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 772 4.289 7.743 5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 772 4.572 6.163 4.559 1.00 0.00 H new ATOM 0 HG CYS A 772 2.346 5.972 6.286 1.00 0.00 H new ATOM 329 N LEU A 773 7.450 5.318 4.533 1.00 0.00 N ATOM 330 CA LEU A 773 8.138 4.075 4.202 1.00 0.00 C ATOM 331 C LEU A 773 9.075 3.655 5.329 1.00 0.00 C ATOM 332 O LEU A 773 9.286 2.465 5.564 1.00 0.00 O ATOM 333 CB LEU A 773 8.926 4.237 2.901 1.00 0.00 C ATOM 334 CG LEU A 773 9.825 3.063 2.511 1.00 0.00 C ATOM 335 CD1 LEU A 773 8.986 1.872 2.073 1.00 0.00 C ATOM 336 CD2 LEU A 773 10.789 3.473 1.407 1.00 0.00 C ATOM 0 H LEU A 773 7.520 6.042 3.818 1.00 0.00 H new ATOM 0 HA LEU A 773 7.387 3.296 4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 773 8.219 4.412 2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 773 9.544 5.131 2.983 1.00 0.00 H new ATOM 0 HG LEU A 773 10.408 2.770 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 773 9.642 1.046 1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 773 8.337 1.563 2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 773 8.377 2.152 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 773 11.421 2.625 1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 773 10.224 3.792 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 773 11.413 4.296 1.756 1.00 0.00 H new ATOM 348 N SER A 774 9.634 4.639 6.026 1.00 0.00 N ATOM 349 CA SER A 774 10.550 4.372 7.128 1.00 0.00 C ATOM 350 C SER A 774 9.918 3.422 8.142 1.00 0.00 C ATOM 351 O SER A 774 10.350 2.279 8.291 1.00 0.00 O ATOM 352 CB SER A 774 10.949 5.678 7.816 1.00 0.00 C ATOM 353 OG SER A 774 11.551 5.429 9.075 1.00 0.00 O ATOM 0 H SER A 774 9.468 5.629 5.847 1.00 0.00 H new ATOM 0 HA SER A 774 11.442 3.898 6.719 1.00 0.00 H new ATOM 0 HB2 SER A 774 11.642 6.230 7.181 1.00 0.00 H new ATOM 0 HB3 SER A 774 10.068 6.306 7.949 1.00 0.00 H new ATOM 0 HG SER A 774 11.798 6.280 9.493 1.00 0.00 H new ATOM 359 N ILE A 775 8.893 3.906 8.836 1.00 0.00 N ATOM 360 CA ILE A 775 8.200 3.101 9.834 1.00 0.00 C ATOM 361 C ILE A 775 7.482 1.921 9.188 1.00 0.00 C ATOM 362 O ILE A 775 7.320 0.866 9.802 1.00 0.00 O ATOM 363 CB ILE A 775 7.178 3.940 10.623 1.00 0.00 C ATOM 364 CG1 ILE A 775 7.870 5.129 11.292 1.00 0.00 C ATOM 365 CG2 ILE A 775 6.472 3.079 11.660 1.00 0.00 C ATOM 366 CD1 ILE A 775 6.909 6.191 11.781 1.00 0.00 C ATOM 0 H ILE A 775 8.525 4.851 8.725 1.00 0.00 H new ATOM 0 HA ILE A 775 8.960 2.728 10.521 1.00 0.00 H new ATOM 0 HB ILE A 775 6.431 4.322 9.928 1.00 0.00 H new ATOM 0 HG12 ILE A 775 8.460 4.769 12.135 1.00 0.00 H new ATOM 0 HG13 ILE A 775 8.567 5.579 10.584 1.00 0.00 H new ATOM 0 HG21 ILE A 775 5.753 3.687 12.209 1.00 0.00 H new ATOM 0 HG22 ILE A 775 5.950 2.262 11.161 1.00 0.00 H new ATOM 0 HG23 ILE A 775 7.206 2.670 12.354 1.00 0.00 H new ATOM 0 HD11 ILE A 775 7.469 7.003 12.244 1.00 0.00 H new ATOM 0 HD12 ILE A 775 6.336 6.579 10.939 1.00 0.00 H new ATOM 0 HD13 ILE A 775 6.228 5.756 12.513 1.00 0.00 H new ATOM 378 N HIS A 776 7.053 2.107 7.943 1.00 0.00 N ATOM 379 CA HIS A 776 6.353 1.057 7.211 1.00 0.00 C ATOM 380 C HIS A 776 7.153 -0.243 7.228 1.00 0.00 C ATOM 381 O HIS A 776 6.638 -1.295 7.606 1.00 0.00 O ATOM 382 CB HIS A 776 6.099 1.494 5.768 1.00 0.00 C ATOM 383 CG HIS A 776 5.467 0.431 4.923 1.00 0.00 C ATOM 384 ND1 HIS A 776 4.304 -0.219 5.276 1.00 0.00 N ATOM 385 CD2 HIS A 776 5.843 -0.092 3.732 1.00 0.00 C ATOM 386 CE1 HIS A 776 3.992 -1.098 4.341 1.00 0.00 C ATOM 387 NE2 HIS A 776 4.909 -1.041 3.393 1.00 0.00 N ATOM 0 H HIS A 776 7.178 2.974 7.421 1.00 0.00 H new ATOM 0 HA HIS A 776 5.396 0.881 7.703 1.00 0.00 H new ATOM 0 HB2 HIS A 776 5.456 2.374 5.771 1.00 0.00 H new ATOM 0 HB3 HIS A 776 7.045 1.792 5.315 1.00 0.00 H new ATOM 0 HD2 HIS A 776 6.714 0.185 3.156 1.00 0.00 H new ATOM 0 HE1 HIS A 776 3.133 -1.752 4.350 1.00 0.00 H new ATOM 0 HE2 HIS A 776 4.922 -1.609 2.546 1.00 0.00 H new ATOM 395 N ARG A 777 8.414 -0.161 6.815 1.00 0.00 N ATOM 396 CA ARG A 777 9.284 -1.331 6.781 1.00 0.00 C ATOM 397 C ARG A 777 9.378 -1.978 8.159 1.00 0.00 C ATOM 398 O ARG A 777 9.632 -3.177 8.277 1.00 0.00 O ATOM 399 CB ARG A 777 10.680 -0.940 6.293 1.00 0.00 C ATOM 400 CG ARG A 777 10.713 -0.485 4.843 1.00 0.00 C ATOM 401 CD ARG A 777 12.117 -0.571 4.264 1.00 0.00 C ATOM 402 NE ARG A 777 13.073 0.224 5.029 1.00 0.00 N ATOM 403 CZ ARG A 777 14.390 0.136 4.876 1.00 0.00 C ATOM 404 NH1 ARG A 777 14.903 -0.708 3.992 1.00 0.00 N ATOM 405 NH2 ARG A 777 15.196 0.893 5.610 1.00 0.00 N ATOM 0 H ARG A 777 8.856 0.703 6.500 1.00 0.00 H new ATOM 0 HA ARG A 777 8.853 -2.054 6.088 1.00 0.00 H new ATOM 0 HB2 ARG A 777 11.066 -0.140 6.925 1.00 0.00 H new ATOM 0 HB3 ARG A 777 11.349 -1.792 6.413 1.00 0.00 H new ATOM 0 HG2 ARG A 777 10.036 -1.101 4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 777 10.352 0.541 4.774 1.00 0.00 H new ATOM 0 HD2 ARG A 777 12.440 -1.612 4.250 1.00 0.00 H new ATOM 0 HD3 ARG A 777 12.105 -0.227 3.230 1.00 0.00 H new ATOM 0 HE ARG A 777 12.710 0.883 5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 777 14.286 -1.292 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 777 15.914 -0.773 3.877 1.00 0.00 H new ATOM 0 HH21 ARG A 777 14.805 1.543 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 777 16.207 0.825 5.492 1.00 0.00 H new ATOM 419 N ARG A 778 9.171 -1.177 9.199 1.00 0.00 N ATOM 420 CA ARG A 778 9.235 -1.672 10.569 1.00 0.00 C ATOM 421 C ARG A 778 8.007 -2.516 10.900 1.00 0.00 C ATOM 422 O ARG A 778 8.081 -3.453 11.695 1.00 0.00 O ATOM 423 CB ARG A 778 9.344 -0.504 11.551 1.00 0.00 C ATOM 424 CG ARG A 778 10.354 0.552 11.132 1.00 0.00 C ATOM 425 CD ARG A 778 11.734 -0.050 10.921 1.00 0.00 C ATOM 426 NE ARG A 778 12.214 -0.749 12.111 1.00 0.00 N ATOM 427 CZ ARG A 778 13.390 -1.363 12.178 1.00 0.00 C ATOM 428 NH1 ARG A 778 14.202 -1.365 11.129 1.00 0.00 N ATOM 429 NH2 ARG A 778 13.756 -1.977 13.296 1.00 0.00 N ATOM 0 H ARG A 778 8.958 -0.183 9.119 1.00 0.00 H new ATOM 0 HA ARG A 778 10.122 -2.299 10.661 1.00 0.00 H new ATOM 0 HB2 ARG A 778 8.365 -0.037 11.657 1.00 0.00 H new ATOM 0 HB3 ARG A 778 9.620 -0.890 12.532 1.00 0.00 H new ATOM 0 HG2 ARG A 778 10.020 1.031 10.212 1.00 0.00 H new ATOM 0 HG3 ARG A 778 10.407 1.329 11.895 1.00 0.00 H new ATOM 0 HD2 ARG A 778 11.702 -0.744 10.081 1.00 0.00 H new ATOM 0 HD3 ARG A 778 12.437 0.739 10.656 1.00 0.00 H new ATOM 0 HE ARG A 778 11.613 -0.766 12.935 1.00 0.00 H new ATOM 0 HH11 ARG A 778 13.924 -0.894 10.268 1.00 0.00 H new ATOM 0 HH12 ARG A 778 15.104 -1.837 11.183 1.00 0.00 H new ATOM 0 HH21 ARG A 778 13.134 -1.978 14.105 1.00 0.00 H new ATOM 0 HH22 ARG A 778 14.659 -2.448 13.347 1.00 0.00 H new ATOM 443 N VAL A 779 6.879 -2.176 10.285 1.00 0.00 N ATOM 444 CA VAL A 779 5.635 -2.902 10.513 1.00 0.00 C ATOM 445 C VAL A 779 5.172 -3.611 9.246 1.00 0.00 C ATOM 446 O VAL A 779 3.974 -3.786 9.021 1.00 0.00 O ATOM 447 CB VAL A 779 4.517 -1.961 10.999 1.00 0.00 C ATOM 448 CG1 VAL A 779 4.944 -1.232 12.264 1.00 0.00 C ATOM 449 CG2 VAL A 779 4.141 -0.972 9.906 1.00 0.00 C ATOM 0 H VAL A 779 6.801 -1.402 9.625 1.00 0.00 H new ATOM 0 HA VAL A 779 5.838 -3.643 11.286 1.00 0.00 H new ATOM 0 HB VAL A 779 3.638 -2.561 11.233 1.00 0.00 H new ATOM 0 HG11 VAL A 779 4.141 -0.572 12.592 1.00 0.00 H new ATOM 0 HG12 VAL A 779 5.159 -1.959 13.047 1.00 0.00 H new ATOM 0 HG13 VAL A 779 5.838 -0.642 12.060 1.00 0.00 H new ATOM 0 HG21 VAL A 779 3.350 -0.315 10.266 1.00 0.00 H new ATOM 0 HG22 VAL A 779 5.014 -0.376 9.638 1.00 0.00 H new ATOM 0 HG23 VAL A 779 3.790 -1.515 9.029 1.00 0.00 H new ATOM 459 N HIS A 780 6.130 -4.019 8.419 1.00 0.00 N ATOM 460 CA HIS A 780 5.821 -4.711 7.173 1.00 0.00 C ATOM 461 C HIS A 780 5.928 -6.223 7.350 1.00 0.00 C ATOM 462 O HIS A 780 4.978 -6.959 7.080 1.00 0.00 O ATOM 463 CB HIS A 780 6.763 -4.249 6.060 1.00 0.00 C ATOM 464 CG HIS A 780 6.147 -4.298 4.696 1.00 0.00 C ATOM 465 ND1 HIS A 780 5.015 -5.030 4.407 1.00 0.00 N ATOM 466 CD2 HIS A 780 6.512 -3.699 3.538 1.00 0.00 C ATOM 467 CE1 HIS A 780 4.711 -4.880 3.130 1.00 0.00 C ATOM 468 NE2 HIS A 780 5.604 -4.076 2.580 1.00 0.00 N ATOM 0 H HIS A 780 7.126 -3.882 8.590 1.00 0.00 H new ATOM 0 HA HIS A 780 4.796 -4.466 6.896 1.00 0.00 H new ATOM 0 HB2 HIS A 780 7.085 -3.229 6.268 1.00 0.00 H new ATOM 0 HB3 HIS A 780 7.656 -4.873 6.069 1.00 0.00 H new ATOM 0 HD2 HIS A 780 7.360 -3.046 3.395 1.00 0.00 H new ATOM 0 HE1 HIS A 780 3.875 -5.337 2.622 1.00 0.00 H new ATOM 0 HE2 HIS A 780 5.617 -3.783 1.603 1.00 0.00 H new