USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 810 CYS SG : rot -144:sc= -0.911 USER MOD Set 1.2: A 813 CYS SG : rot 180:sc= -1.23 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.8! K(o=-4.9!,f=-7.4) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= -0.0597 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.025 -3.504 -4.376 1.00 0.00 N ATOM 136 CA TYR A 808 -2.103 -2.414 -3.412 1.00 0.00 C ATOM 137 C TYR A 808 -3.473 -1.743 -3.458 1.00 0.00 C ATOM 138 O TYR A 808 -3.966 -1.388 -4.529 1.00 0.00 O ATOM 139 CB TYR A 808 -1.008 -1.382 -3.686 1.00 0.00 C ATOM 140 CG TYR A 808 0.364 -1.989 -3.868 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.180 -2.251 -2.774 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.846 -2.301 -5.134 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.435 -2.805 -2.936 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.099 -2.857 -5.304 1.00 0.00 C ATOM 145 CZ TYR A 808 2.890 -3.107 -4.203 1.00 0.00 C ATOM 146 OH TYR A 808 4.139 -3.660 -4.369 1.00 0.00 O ATOM 0 HA TYR A 808 -1.956 -2.833 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.268 -0.818 -4.582 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.975 -0.672 -2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.827 -2.018 -1.780 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.230 -2.105 -5.999 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.057 -3.001 -2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.457 -3.095 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 808 4.305 -3.812 -5.323 1.00 0.00 H new ATOM 156 N GLU A 809 -4.081 -1.572 -2.289 1.00 0.00 N ATOM 157 CA GLU A 809 -5.394 -0.944 -2.196 1.00 0.00 C ATOM 158 C GLU A 809 -5.456 0.014 -1.009 1.00 0.00 C ATOM 159 O GLU A 809 -5.472 -0.411 0.146 1.00 0.00 O ATOM 160 CB GLU A 809 -6.485 -2.008 -2.063 1.00 0.00 C ATOM 161 CG GLU A 809 -7.818 -1.591 -2.661 1.00 0.00 C ATOM 162 CD GLU A 809 -8.895 -2.642 -2.475 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.760 -3.472 -1.552 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.872 -2.635 -3.253 1.00 0.00 O ATOM 0 H GLU A 809 -3.686 -1.859 -1.393 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.561 -0.375 -3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.149 -2.924 -2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.627 -2.241 -1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.143 -0.658 -2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.689 -1.393 -3.725 1.00 0.00 H new ATOM 171 N CYS A 810 -5.489 1.310 -1.304 1.00 0.00 N ATOM 172 CA CYS A 810 -5.548 2.329 -0.263 1.00 0.00 C ATOM 173 C CYS A 810 -6.462 1.891 0.877 1.00 0.00 C ATOM 174 O CYS A 810 -7.400 1.121 0.673 1.00 0.00 O ATOM 175 CB CYS A 810 -6.041 3.655 -0.847 1.00 0.00 C ATOM 176 SG CYS A 810 -5.780 5.090 0.244 1.00 0.00 S ATOM 0 H CYS A 810 -5.476 1.679 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.542 2.466 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.532 3.834 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.105 3.569 -1.069 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.773 5.919 0.115 1.00 0.00 H new ATOM 181 N ASN A 811 -6.181 2.387 2.077 1.00 0.00 N ATOM 182 CA ASN A 811 -6.978 2.047 3.251 1.00 0.00 C ATOM 183 C ASN A 811 -7.969 3.160 3.577 1.00 0.00 C ATOM 184 O ASN A 811 -9.064 2.903 4.075 1.00 0.00 O ATOM 185 CB ASN A 811 -6.068 1.790 4.454 1.00 0.00 C ATOM 186 CG ASN A 811 -4.806 1.040 4.074 1.00 0.00 C ATOM 187 OD1 ASN A 811 -4.762 -0.189 4.126 1.00 0.00 O ATOM 188 ND2 ASN A 811 -3.771 1.779 3.691 1.00 0.00 N ATOM 0 H ASN A 811 -5.408 3.026 2.263 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.539 1.140 3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.798 2.742 4.912 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -6.615 1.219 5.204 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -2.895 1.330 3.425 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -3.853 2.795 3.663 1.00 0.00 H new ATOM 195 N GLU A 812 -7.576 4.398 3.291 1.00 0.00 N ATOM 196 CA GLU A 812 -8.430 5.550 3.555 1.00 0.00 C ATOM 197 C GLU A 812 -9.723 5.464 2.749 1.00 0.00 C ATOM 198 O GLU A 812 -10.818 5.445 3.312 1.00 0.00 O ATOM 199 CB GLU A 812 -7.692 6.847 3.218 1.00 0.00 C ATOM 200 CG GLU A 812 -8.158 8.042 4.033 1.00 0.00 C ATOM 201 CD GLU A 812 -7.792 7.926 5.500 1.00 0.00 C ATOM 202 OE1 GLU A 812 -6.671 7.464 5.797 1.00 0.00 O ATOM 203 OE2 GLU A 812 -8.628 8.298 6.350 1.00 0.00 O ATOM 0 H GLU A 812 -6.673 4.628 2.877 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.682 5.548 4.615 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.624 6.701 3.381 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.825 7.066 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.717 8.951 3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.239 8.142 3.939 1.00 0.00 H new ATOM 210 N CYS A 813 -9.588 5.412 1.428 1.00 0.00 N ATOM 211 CA CYS A 813 -10.744 5.329 0.544 1.00 0.00 C ATOM 212 C CYS A 813 -10.964 3.896 0.069 1.00 0.00 C ATOM 213 O CYS A 813 -12.068 3.361 0.165 1.00 0.00 O ATOM 214 CB CYS A 813 -10.558 6.254 -0.661 1.00 0.00 C ATOM 215 SG CYS A 813 -8.979 6.022 -1.540 1.00 0.00 S ATOM 0 H CYS A 813 -8.689 5.426 0.946 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.623 5.646 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.378 6.091 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.626 7.289 -0.325 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.915 6.847 -2.543 1.00 0.00 H new ATOM 220 N GLY A 814 -9.904 3.279 -0.444 1.00 0.00 N ATOM 221 CA GLY A 814 -10.001 1.913 -0.926 1.00 0.00 C ATOM 222 C GLY A 814 -9.622 1.786 -2.388 1.00 0.00 C ATOM 223 O GLY A 814 -9.963 0.801 -3.042 1.00 0.00 O ATOM 0 H GLY A 814 -8.980 3.701 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.352 1.273 -0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -11.020 1.553 -0.785 1.00 0.00 H new ATOM 227 N LYS A 815 -8.916 2.787 -2.904 1.00 0.00 N ATOM 228 CA LYS A 815 -8.490 2.784 -4.298 1.00 0.00 C ATOM 229 C LYS A 815 -7.654 1.547 -4.609 1.00 0.00 C ATOM 230 O LYS A 815 -7.338 0.759 -3.718 1.00 0.00 O ATOM 231 CB LYS A 815 -7.685 4.048 -4.609 1.00 0.00 C ATOM 232 CG LYS A 815 -8.542 5.293 -4.760 1.00 0.00 C ATOM 233 CD LYS A 815 -9.186 5.363 -6.134 1.00 0.00 C ATOM 234 CE LYS A 815 -10.194 6.499 -6.220 1.00 0.00 C ATOM 235 NZ LYS A 815 -9.539 7.798 -6.540 1.00 0.00 N ATOM 0 H LYS A 815 -8.627 3.611 -2.377 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.382 2.765 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.959 4.211 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.120 3.892 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.317 5.298 -3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -7.929 6.180 -4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.415 5.501 -6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.682 4.418 -6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.937 6.269 -6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.727 6.584 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -10.259 8.547 -6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -8.848 8.031 -5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -9.052 7.725 -7.456 1.00 0.00 H new ATOM 249 N ALA A 816 -7.297 1.383 -5.879 1.00 0.00 N ATOM 250 CA ALA A 816 -6.495 0.244 -6.306 1.00 0.00 C ATOM 251 C ALA A 816 -5.456 0.661 -7.341 1.00 0.00 C ATOM 252 O ALA A 816 -5.745 1.446 -8.245 1.00 0.00 O ATOM 253 CB ALA A 816 -7.390 -0.852 -6.867 1.00 0.00 C ATOM 0 H ALA A 816 -7.551 2.025 -6.630 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.967 -0.143 -5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.777 -1.697 -7.182 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.091 -1.179 -6.098 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.944 -0.467 -7.723 1.00 0.00 H new ATOM 259 N PHE A 817 -4.244 0.133 -7.203 1.00 0.00 N ATOM 260 CA PHE A 817 -3.161 0.452 -8.126 1.00 0.00 C ATOM 261 C PHE A 817 -2.211 -0.732 -8.281 1.00 0.00 C ATOM 262 O PHE A 817 -1.928 -1.444 -7.317 1.00 0.00 O ATOM 263 CB PHE A 817 -2.389 1.679 -7.634 1.00 0.00 C ATOM 264 CG PHE A 817 -3.276 2.792 -7.155 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.748 2.808 -5.853 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.637 3.823 -8.007 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.564 3.831 -5.408 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.453 4.850 -7.568 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.917 4.853 -6.268 1.00 0.00 C ATOM 0 H PHE A 817 -3.987 -0.518 -6.461 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.600 0.672 -9.099 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.725 1.380 -6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.758 2.050 -8.442 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.475 2.011 -5.177 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.277 3.825 -9.025 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.925 3.831 -4.390 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.727 5.649 -8.242 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.555 5.653 -5.924 1.00 0.00 H new ATOM 279 N ILE A 818 -1.723 -0.936 -9.499 1.00 0.00 N ATOM 280 CA ILE A 818 -0.805 -2.033 -9.781 1.00 0.00 C ATOM 281 C ILE A 818 0.583 -1.746 -9.217 1.00 0.00 C ATOM 282 O ILE A 818 1.276 -2.653 -8.757 1.00 0.00 O ATOM 283 CB ILE A 818 -0.688 -2.295 -11.294 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.262 -1.019 -12.023 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.008 -2.811 -11.845 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.232 -1.265 -13.432 1.00 0.00 C ATOM 0 H ILE A 818 -1.948 -0.356 -10.307 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.215 -2.920 -9.298 1.00 0.00 H new ATOM 0 HB ILE A 818 0.074 -3.056 -11.459 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.106 -0.331 -12.058 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.526 -0.529 -11.451 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -1.910 -2.992 -12.915 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.273 -3.741 -11.343 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -2.789 -2.070 -11.672 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.517 -0.317 -13.888 1.00 0.00 H new ATOM 0 HD12 ILE A 818 1.096 -1.928 -13.404 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.561 -1.727 -14.020 1.00 0.00 H new ATOM 298 N TRP A 819 0.980 -0.480 -9.255 1.00 0.00 N ATOM 299 CA TRP A 819 2.285 -0.073 -8.746 1.00 0.00 C ATOM 300 C TRP A 819 2.155 0.583 -7.376 1.00 0.00 C ATOM 301 O TRP A 819 1.271 1.411 -7.154 1.00 0.00 O ATOM 302 CB TRP A 819 2.960 0.890 -9.724 1.00 0.00 C ATOM 303 CG TRP A 819 3.652 0.197 -10.859 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.244 -0.941 -11.494 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.873 0.596 -11.490 1.00 0.00 C ATOM 306 NE1 TRP A 819 4.139 -1.273 -12.483 1.00 0.00 N ATOM 307 CE2 TRP A 819 5.146 -0.346 -12.501 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.761 1.658 -11.301 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.271 -0.256 -13.317 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.877 1.746 -12.111 1.00 0.00 C ATOM 311 CH2 TRP A 819 7.124 0.794 -13.110 1.00 0.00 C ATOM 0 H TRP A 819 0.418 0.283 -9.633 1.00 0.00 H new ATOM 0 HA TRP A 819 2.901 -0.966 -8.643 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.211 1.572 -10.127 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.685 1.497 -9.182 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.350 -1.498 -11.255 1.00 0.00 H new ATOM 0 HE1 TRP A 819 4.065 -2.079 -13.103 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.578 2.397 -10.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.464 -0.989 -14.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.571 2.562 -11.972 1.00 0.00 H new ATOM 0 HH2 TRP A 819 8.004 0.891 -13.728 1.00 0.00 H new ATOM 322 N LYS A 820 3.040 0.208 -6.458 1.00 0.00 N ATOM 323 CA LYS A 820 3.025 0.761 -5.109 1.00 0.00 C ATOM 324 C LYS A 820 3.131 2.282 -5.144 1.00 0.00 C ATOM 325 O LYS A 820 2.279 2.986 -4.601 1.00 0.00 O ATOM 326 CB LYS A 820 4.175 0.178 -4.284 1.00 0.00 C ATOM 327 CG LYS A 820 4.306 0.795 -2.903 1.00 0.00 C ATOM 328 CD LYS A 820 3.130 0.428 -2.013 1.00 0.00 C ATOM 329 CE LYS A 820 3.177 1.176 -0.690 1.00 0.00 C ATOM 330 NZ LYS A 820 3.956 0.434 0.339 1.00 0.00 N ATOM 0 H LYS A 820 3.777 -0.477 -6.624 1.00 0.00 H new ATOM 0 HA LYS A 820 2.078 0.491 -4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.028 -0.897 -4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.109 0.321 -4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.233 0.458 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.371 1.879 -2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.197 0.657 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.136 -0.646 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.623 2.159 -0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.162 1.339 -0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.964 0.977 1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 3.517 -0.494 0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 4.932 0.300 0.006 1.00 0.00 H new ATOM 344 N SER A 821 4.182 2.784 -5.785 1.00 0.00 N ATOM 345 CA SER A 821 4.400 4.222 -5.888 1.00 0.00 C ATOM 346 C SER A 821 3.080 4.958 -6.097 1.00 0.00 C ATOM 347 O SER A 821 2.749 5.886 -5.358 1.00 0.00 O ATOM 348 CB SER A 821 5.358 4.532 -7.039 1.00 0.00 C ATOM 349 OG SER A 821 4.903 3.956 -8.251 1.00 0.00 O ATOM 0 H SER A 821 4.896 2.216 -6.241 1.00 0.00 H new ATOM 0 HA SER A 821 4.843 4.566 -4.953 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.451 5.611 -7.158 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.351 4.151 -6.802 1.00 0.00 H new ATOM 0 HG SER A 821 5.532 4.170 -8.971 1.00 0.00 H new ATOM 355 N LEU A 822 2.330 4.537 -7.109 1.00 0.00 N ATOM 356 CA LEU A 822 1.045 5.155 -7.417 1.00 0.00 C ATOM 357 C LEU A 822 0.204 5.321 -6.156 1.00 0.00 C ATOM 358 O LEU A 822 -0.409 6.368 -5.938 1.00 0.00 O ATOM 359 CB LEU A 822 0.284 4.313 -8.443 1.00 0.00 C ATOM 360 CG LEU A 822 1.027 4.009 -9.745 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.237 3.024 -10.593 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.290 5.292 -10.521 1.00 0.00 C ATOM 0 H LEU A 822 2.589 3.771 -7.730 1.00 0.00 H new ATOM 0 HA LEU A 822 1.237 6.143 -7.837 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.009 3.367 -7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.644 4.828 -8.690 1.00 0.00 H new ATOM 0 HG LEU A 822 1.986 3.555 -9.496 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.781 2.820 -11.515 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.100 2.095 -10.039 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.737 3.450 -10.833 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.819 5.057 -11.444 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.342 5.774 -10.759 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.897 5.965 -9.916 1.00 0.00 H new ATOM 374 N LEU A 823 0.180 4.284 -5.326 1.00 0.00 N ATOM 375 CA LEU A 823 -0.584 4.316 -4.083 1.00 0.00 C ATOM 376 C LEU A 823 -0.020 5.360 -3.124 1.00 0.00 C ATOM 377 O LEU A 823 -0.769 6.032 -2.414 1.00 0.00 O ATOM 378 CB LEU A 823 -0.572 2.938 -3.420 1.00 0.00 C ATOM 379 CG LEU A 823 -0.992 2.897 -1.950 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.485 3.155 -1.814 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.621 1.560 -1.326 1.00 0.00 C ATOM 0 H LEU A 823 0.681 3.411 -5.491 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.612 4.588 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.232 2.280 -3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.434 2.526 -3.501 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.458 3.684 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.766 3.122 -0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.723 4.137 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.038 2.391 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.927 1.549 -0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.127 0.756 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.458 1.416 -1.390 1.00 0.00 H new ATOM 393 N ILE A 824 1.302 5.491 -3.111 1.00 0.00 N ATOM 394 CA ILE A 824 1.964 6.455 -2.241 1.00 0.00 C ATOM 395 C ILE A 824 1.586 7.884 -2.616 1.00 0.00 C ATOM 396 O ILE A 824 1.042 8.628 -1.800 1.00 0.00 O ATOM 397 CB ILE A 824 3.496 6.309 -2.302 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.914 4.906 -1.858 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.164 7.366 -1.436 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.328 4.542 -2.256 1.00 0.00 C ATOM 0 H ILE A 824 1.935 4.942 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 824 1.627 6.247 -1.225 1.00 0.00 H new ATOM 0 HB ILE A 824 3.820 6.455 -3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.820 4.834 -0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.226 4.178 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.246 7.249 -1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.888 8.358 -1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.837 7.249 -0.403 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.556 3.534 -1.909 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.422 4.582 -3.341 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.026 5.248 -1.805 1.00 0.00 H new ATOM 412 N VAL A 825 1.875 8.261 -3.858 1.00 0.00 N ATOM 413 CA VAL A 825 1.563 9.599 -4.343 1.00 0.00 C ATOM 414 C VAL A 825 0.070 9.890 -4.231 1.00 0.00 C ATOM 415 O VAL A 825 -0.364 11.032 -4.388 1.00 0.00 O ATOM 416 CB VAL A 825 2.002 9.782 -5.808 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.624 11.168 -6.310 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.498 9.545 -5.949 1.00 0.00 C ATOM 0 H VAL A 825 2.325 7.658 -4.546 1.00 0.00 H new ATOM 0 HA VAL A 825 2.115 10.299 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 825 1.481 9.046 -6.420 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.942 11.279 -7.347 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.543 11.296 -6.246 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.115 11.924 -5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.791 9.678 -6.990 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.039 10.257 -5.326 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.737 8.530 -5.632 1.00 0.00 H new ATOM 428 N HIS A 826 -0.711 8.850 -3.957 1.00 0.00 N ATOM 429 CA HIS A 826 -2.156 8.994 -3.823 1.00 0.00 C ATOM 430 C HIS A 826 -2.544 9.240 -2.368 1.00 0.00 C ATOM 431 O HIS A 826 -3.132 10.270 -2.039 1.00 0.00 O ATOM 432 CB HIS A 826 -2.865 7.745 -4.347 1.00 0.00 C ATOM 433 CG HIS A 826 -4.215 7.521 -3.737 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.381 8.004 -4.293 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.580 6.861 -2.614 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.405 7.651 -3.537 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.946 6.957 -2.512 1.00 0.00 N ATOM 0 H HIS A 826 -0.368 7.899 -3.823 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.467 9.855 -4.415 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.973 7.826 -5.429 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.239 6.874 -4.153 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -3.920 6.353 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.441 7.890 -3.725 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.514 6.557 -1.765 1.00 0.00 H new ATOM 445 N GLU A 827 -2.212 8.288 -1.502 1.00 0.00 N ATOM 446 CA GLU A 827 -2.529 8.402 -0.083 1.00 0.00 C ATOM 447 C GLU A 827 -2.282 9.822 0.417 1.00 0.00 C ATOM 448 O GLU A 827 -3.097 10.385 1.148 1.00 0.00 O ATOM 449 CB GLU A 827 -1.693 7.411 0.730 1.00 0.00 C ATOM 450 CG GLU A 827 -2.321 6.032 0.841 1.00 0.00 C ATOM 451 CD GLU A 827 -3.238 5.903 2.042 1.00 0.00 C ATOM 452 OE1 GLU A 827 -3.790 6.935 2.478 1.00 0.00 O ATOM 453 OE2 GLU A 827 -3.402 4.773 2.545 1.00 0.00 O ATOM 0 H GLU A 827 -1.724 7.430 -1.758 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.586 8.168 0.047 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.709 7.317 0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.541 7.813 1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.886 5.820 -0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.533 5.282 0.908 1.00 0.00 H new ATOM 460 N ARG A 828 -1.152 10.396 0.017 1.00 0.00 N ATOM 461 CA ARG A 828 -0.796 11.750 0.425 1.00 0.00 C ATOM 462 C ARG A 828 -1.990 12.690 0.288 1.00 0.00 C ATOM 463 O ARG A 828 -2.234 13.531 1.153 1.00 0.00 O ATOM 464 CB ARG A 828 0.373 12.268 -0.415 1.00 0.00 C ATOM 465 CG ARG A 828 -0.040 12.778 -1.785 1.00 0.00 C ATOM 466 CD ARG A 828 1.128 13.424 -2.514 1.00 0.00 C ATOM 467 NE ARG A 828 1.277 14.835 -2.166 1.00 0.00 N ATOM 468 CZ ARG A 828 0.568 15.809 -2.726 1.00 0.00 C ATOM 469 NH1 ARG A 828 -0.334 15.527 -3.655 1.00 0.00 N ATOM 470 NH2 ARG A 828 0.761 17.068 -2.356 1.00 0.00 N ATOM 0 H ARG A 828 -0.467 9.945 -0.589 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.497 11.720 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.871 13.072 0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.102 11.468 -0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.430 11.952 -2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.848 13.502 -1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.047 12.891 -2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 828 0.981 13.329 -3.590 1.00 0.00 H new ATOM 0 HE ARG A 828 1.963 15.086 -1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 828 -0.485 14.560 -3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 828 -0.877 16.277 -4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.454 17.289 -1.641 1.00 0.00 H new ATOM 0 HH22 ARG A 828 0.216 17.815 -2.786 1.00 0.00 H new