USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 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 110:sc= 0.941 USER MOD Set 1.2: A 813 CYS SG : rot -38:sc= -0.0527 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.03! C(o=-1.1!,f=-4.8!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 815 LYS NZ :NH3+ 139:sc= 0.777 (180deg=-2!) USER MOD Single : A 820 LYS NZ :NH3+ 155:sc= -0.109 (180deg=-0.5) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.098 -3.667 -4.421 1.00 0.00 N ATOM 136 CA TYR A 808 -2.120 -2.496 -3.553 1.00 0.00 C ATOM 137 C TYR A 808 -3.480 -1.806 -3.603 1.00 0.00 C ATOM 138 O TYR A 808 -4.016 -1.547 -4.679 1.00 0.00 O ATOM 139 CB TYR A 808 -1.021 -1.513 -3.959 1.00 0.00 C ATOM 140 CG TYR A 808 0.313 -2.172 -4.227 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.169 -2.500 -3.184 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.717 -2.466 -5.524 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.390 -3.102 -3.424 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.934 -3.069 -5.773 1.00 0.00 C ATOM 145 CZ TYR A 808 2.767 -3.385 -4.720 1.00 0.00 C ATOM 146 OH TYR A 808 3.982 -3.984 -4.964 1.00 0.00 O ATOM 0 HA TYR A 808 -1.940 -2.830 -2.531 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.338 -0.976 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.898 -0.772 -3.169 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.876 -2.281 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.068 -2.219 -6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.045 -3.349 -2.601 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.232 -3.292 -6.787 1.00 0.00 H new ATOM 0 HH TYR A 808 4.094 -4.115 -5.929 1.00 0.00 H new ATOM 156 N GLU A 809 -4.030 -1.512 -2.429 1.00 0.00 N ATOM 157 CA GLU A 809 -5.328 -0.852 -2.338 1.00 0.00 C ATOM 158 C GLU A 809 -5.365 0.114 -1.158 1.00 0.00 C ATOM 159 O GLU A 809 -5.293 -0.299 0.000 1.00 0.00 O ATOM 160 CB GLU A 809 -6.444 -1.890 -2.198 1.00 0.00 C ATOM 161 CG GLU A 809 -7.772 -1.437 -2.781 1.00 0.00 C ATOM 162 CD GLU A 809 -8.870 -2.467 -2.597 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.807 -3.231 -1.611 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.792 -2.508 -3.438 1.00 0.00 O ATOM 0 H GLU A 809 -3.598 -1.720 -1.529 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.484 -0.284 -3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.136 -2.812 -2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.581 -2.124 -1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.073 -0.502 -2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.647 -1.230 -3.844 1.00 0.00 H new ATOM 171 N CYS A 810 -5.478 1.403 -1.460 1.00 0.00 N ATOM 172 CA CYS A 810 -5.525 2.430 -0.426 1.00 0.00 C ATOM 173 C CYS A 810 -6.348 1.961 0.770 1.00 0.00 C ATOM 174 O CYS A 810 -7.256 1.143 0.629 1.00 0.00 O ATOM 175 CB CYS A 810 -6.115 3.724 -0.990 1.00 0.00 C ATOM 176 SG CYS A 810 -6.060 5.132 0.166 1.00 0.00 S ATOM 0 H CYS A 810 -5.539 1.761 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.505 2.619 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.575 3.992 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.151 3.544 -1.277 1.00 0.00 H new ATOM 0 HG CYS A 810 -5.192 6.004 -0.254 1.00 0.00 H new ATOM 181 N ASN A 811 -6.023 2.486 1.947 1.00 0.00 N ATOM 182 CA ASN A 811 -6.731 2.121 3.168 1.00 0.00 C ATOM 183 C ASN A 811 -7.694 3.227 3.590 1.00 0.00 C ATOM 184 O ASN A 811 -8.677 2.975 4.285 1.00 0.00 O ATOM 185 CB ASN A 811 -5.736 1.838 4.295 1.00 0.00 C ATOM 186 CG ASN A 811 -5.297 0.387 4.328 1.00 0.00 C ATOM 187 OD1 ASN A 811 -5.652 -0.360 5.240 1.00 0.00 O ATOM 188 ND2 ASN A 811 -4.519 -0.018 3.331 1.00 0.00 N ATOM 0 H ASN A 811 -5.274 3.165 2.081 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.308 1.218 2.967 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.861 2.477 4.172 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -6.190 2.099 5.251 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -4.191 -0.983 3.300 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -4.250 0.636 2.596 1.00 0.00 H new ATOM 195 N GLU A 812 -7.401 4.452 3.164 1.00 0.00 N ATOM 196 CA GLU A 812 -8.241 5.597 3.499 1.00 0.00 C ATOM 197 C GLU A 812 -9.566 5.539 2.744 1.00 0.00 C ATOM 198 O GLU A 812 -10.639 5.594 3.345 1.00 0.00 O ATOM 199 CB GLU A 812 -7.513 6.903 3.174 1.00 0.00 C ATOM 200 CG GLU A 812 -8.078 8.111 3.902 1.00 0.00 C ATOM 201 CD GLU A 812 -7.731 8.118 5.378 1.00 0.00 C ATOM 202 OE1 GLU A 812 -8.407 7.405 6.149 1.00 0.00 O ATOM 203 OE2 GLU A 812 -6.785 8.836 5.763 1.00 0.00 O ATOM 0 H GLU A 812 -6.590 4.677 2.587 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.450 5.562 4.568 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.459 6.795 3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.564 7.080 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.696 9.021 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.162 8.125 3.787 1.00 0.00 H new ATOM 210 N CYS A 813 -9.482 5.427 1.422 1.00 0.00 N ATOM 211 CA CYS A 813 -10.673 5.363 0.583 1.00 0.00 C ATOM 212 C CYS A 813 -10.914 3.939 0.089 1.00 0.00 C ATOM 213 O CYS A 813 -12.022 3.415 0.190 1.00 0.00 O ATOM 214 CB CYS A 813 -10.533 6.311 -0.610 1.00 0.00 C ATOM 215 SG CYS A 813 -9.037 6.033 -1.610 1.00 0.00 S ATOM 0 H CYS A 813 -8.602 5.379 0.909 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.528 5.670 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.409 6.205 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.527 7.338 -0.245 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.041 5.738 -0.828 1.00 0.00 H new ATOM 220 N GLY A 814 -9.866 3.318 -0.445 1.00 0.00 N ATOM 221 CA GLY A 814 -9.984 1.961 -0.946 1.00 0.00 C ATOM 222 C GLY A 814 -9.597 1.847 -2.407 1.00 0.00 C ATOM 223 O GLY A 814 -9.872 0.836 -3.053 1.00 0.00 O ATOM 0 H GLY A 814 -8.938 3.731 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.350 1.302 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -11.010 1.617 -0.817 1.00 0.00 H new ATOM 227 N LYS A 815 -8.958 2.888 -2.931 1.00 0.00 N ATOM 228 CA LYS A 815 -8.532 2.902 -4.326 1.00 0.00 C ATOM 229 C LYS A 815 -7.673 1.683 -4.644 1.00 0.00 C ATOM 230 O LYS A 815 -7.243 0.962 -3.744 1.00 0.00 O ATOM 231 CB LYS A 815 -7.752 4.183 -4.629 1.00 0.00 C ATOM 232 CG LYS A 815 -8.638 5.396 -4.851 1.00 0.00 C ATOM 233 CD LYS A 815 -9.262 5.386 -6.236 1.00 0.00 C ATOM 234 CE LYS A 815 -8.284 5.879 -7.292 1.00 0.00 C ATOM 235 NZ LYS A 815 -7.467 4.768 -7.853 1.00 0.00 N ATOM 0 H LYS A 815 -8.724 3.733 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.423 2.870 -4.953 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.071 4.387 -3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.139 4.024 -5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.425 5.416 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.050 6.305 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.586 4.375 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -10.151 6.016 -6.240 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -8.834 6.367 -8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -7.625 6.629 -6.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -7.371 4.893 -8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -6.524 4.774 -7.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -7.935 3.860 -7.657 1.00 0.00 H new ATOM 249 N ALA A 816 -7.425 1.459 -5.930 1.00 0.00 N ATOM 250 CA ALA A 816 -6.614 0.329 -6.367 1.00 0.00 C ATOM 251 C ALA A 816 -5.512 0.780 -7.320 1.00 0.00 C ATOM 252 O ALA A 816 -5.728 1.644 -8.170 1.00 0.00 O ATOM 253 CB ALA A 816 -7.489 -0.725 -7.029 1.00 0.00 C ATOM 0 H ALA A 816 -7.774 2.045 -6.688 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.141 -0.108 -5.488 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.870 -1.563 -7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.235 -1.078 -6.317 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.990 -0.291 -7.895 1.00 0.00 H new ATOM 259 N PHE A 817 -4.331 0.190 -7.173 1.00 0.00 N ATOM 260 CA PHE A 817 -3.194 0.532 -8.020 1.00 0.00 C ATOM 261 C PHE A 817 -2.302 -0.684 -8.251 1.00 0.00 C ATOM 262 O PHE A 817 -1.988 -1.423 -7.318 1.00 0.00 O ATOM 263 CB PHE A 817 -2.381 1.663 -7.387 1.00 0.00 C ATOM 264 CG PHE A 817 -3.221 2.820 -6.926 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.806 2.812 -5.671 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.425 3.916 -7.750 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.579 3.875 -5.244 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.197 4.982 -7.328 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.775 4.961 -6.074 1.00 0.00 C ATOM 0 H PHE A 817 -4.136 -0.528 -6.475 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.579 0.866 -8.984 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.824 1.268 -6.538 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.648 2.022 -8.110 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.656 1.965 -5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.976 3.937 -8.732 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -5.029 3.856 -4.262 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.348 5.831 -7.979 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.379 5.793 -5.743 1.00 0.00 H new ATOM 279 N ILE A 818 -1.897 -0.884 -9.501 1.00 0.00 N ATOM 280 CA ILE A 818 -1.041 -2.010 -9.854 1.00 0.00 C ATOM 281 C ILE A 818 0.382 -1.798 -9.349 1.00 0.00 C ATOM 282 O ILE A 818 1.151 -2.749 -9.212 1.00 0.00 O ATOM 283 CB ILE A 818 -1.004 -2.232 -11.378 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.536 -0.961 -12.090 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.375 -2.654 -11.885 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.097 -1.223 -13.439 1.00 0.00 C ATOM 0 H ILE A 818 -2.148 -0.282 -10.285 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.467 -2.892 -9.376 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.295 -3.030 -11.596 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.387 -0.293 -12.221 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.182 -0.442 -11.455 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.333 -2.807 -12.963 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.673 -3.583 -11.398 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.103 -1.875 -11.657 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.405 -0.278 -13.886 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.968 -1.866 -13.313 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.625 -1.714 -14.091 1.00 0.00 H new ATOM 298 N TRP A 819 0.725 -0.545 -9.071 1.00 0.00 N ATOM 299 CA TRP A 819 2.056 -0.208 -8.578 1.00 0.00 C ATOM 300 C TRP A 819 1.981 0.403 -7.184 1.00 0.00 C ATOM 301 O TRP A 819 1.000 1.061 -6.835 1.00 0.00 O ATOM 302 CB TRP A 819 2.747 0.761 -9.538 1.00 0.00 C ATOM 303 CG TRP A 819 3.455 0.076 -10.668 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.046 -1.046 -11.331 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.696 0.467 -11.264 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.958 -1.375 -12.304 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.979 -0.462 -12.284 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.595 1.513 -11.038 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.123 -0.376 -13.073 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.730 1.597 -11.822 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.986 0.658 -12.830 1.00 0.00 C ATOM 0 H TRP A 819 0.100 0.254 -9.179 1.00 0.00 H new ATOM 0 HA TRP A 819 2.639 -1.127 -8.520 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.005 1.447 -9.947 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.465 1.363 -8.981 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.139 -1.594 -11.121 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.887 -2.170 -12.939 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.406 2.243 -10.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.322 -1.100 -13.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.432 2.401 -11.655 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.881 0.752 -13.427 1.00 0.00 H new ATOM 322 N LYS A 820 3.023 0.183 -6.389 1.00 0.00 N ATOM 323 CA LYS A 820 3.076 0.714 -5.032 1.00 0.00 C ATOM 324 C LYS A 820 3.203 2.234 -5.047 1.00 0.00 C ATOM 325 O LYS A 820 2.401 2.939 -4.436 1.00 0.00 O ATOM 326 CB LYS A 820 4.253 0.101 -4.269 1.00 0.00 C ATOM 327 CG LYS A 820 4.520 0.765 -2.929 1.00 0.00 C ATOM 328 CD LYS A 820 3.358 0.572 -1.970 1.00 0.00 C ATOM 329 CE LYS A 820 3.498 -0.718 -1.176 1.00 0.00 C ATOM 330 NZ LYS A 820 4.669 -0.678 -0.257 1.00 0.00 N ATOM 0 H LYS A 820 3.843 -0.360 -6.661 1.00 0.00 H new ATOM 0 HA LYS A 820 2.146 0.450 -4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.058 -0.959 -4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.150 0.170 -4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.428 0.350 -2.491 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.697 1.830 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 820 3.306 1.418 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.422 0.557 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 820 2.589 -0.890 -0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 820 3.604 -1.558 -1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.510 -1.332 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 5.526 -0.962 -0.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 4.790 0.288 0.110 1.00 0.00 H new ATOM 344 N SER A 821 4.215 2.732 -5.751 1.00 0.00 N ATOM 345 CA SER A 821 4.447 4.169 -5.844 1.00 0.00 C ATOM 346 C SER A 821 3.140 4.916 -6.092 1.00 0.00 C ATOM 347 O SER A 821 2.859 5.928 -5.449 1.00 0.00 O ATOM 348 CB SER A 821 5.443 4.474 -6.965 1.00 0.00 C ATOM 349 OG SER A 821 6.686 3.835 -6.731 1.00 0.00 O ATOM 0 H SER A 821 4.887 2.162 -6.265 1.00 0.00 H new ATOM 0 HA SER A 821 4.863 4.507 -4.895 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.034 4.142 -7.919 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.593 5.551 -7.040 1.00 0.00 H new ATOM 0 HG SER A 821 7.304 4.044 -7.462 1.00 0.00 H new ATOM 355 N LEU A 822 2.346 4.410 -7.028 1.00 0.00 N ATOM 356 CA LEU A 822 1.067 5.028 -7.363 1.00 0.00 C ATOM 357 C LEU A 822 0.203 5.198 -6.118 1.00 0.00 C ATOM 358 O LEU A 822 -0.504 6.196 -5.972 1.00 0.00 O ATOM 359 CB LEU A 822 0.326 4.183 -8.401 1.00 0.00 C ATOM 360 CG LEU A 822 1.082 3.902 -9.700 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.263 2.999 -10.609 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.426 5.204 -10.409 1.00 0.00 C ATOM 0 H LEU A 822 2.564 3.573 -7.569 1.00 0.00 H new ATOM 0 HA LEU A 822 1.266 6.014 -7.782 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.063 3.229 -7.943 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.609 4.686 -8.649 1.00 0.00 H new ATOM 0 HG LEU A 822 2.012 3.389 -9.453 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.817 2.810 -11.529 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.067 2.054 -10.102 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.683 3.485 -10.848 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.964 4.985 -11.331 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.509 5.744 -10.643 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.052 5.817 -9.761 1.00 0.00 H new ATOM 374 N LEU A 823 0.265 4.219 -5.222 1.00 0.00 N ATOM 375 CA LEU A 823 -0.511 4.261 -3.988 1.00 0.00 C ATOM 376 C LEU A 823 0.028 5.330 -3.042 1.00 0.00 C ATOM 377 O LEU A 823 -0.731 5.958 -2.304 1.00 0.00 O ATOM 378 CB LEU A 823 -0.485 2.895 -3.299 1.00 0.00 C ATOM 379 CG LEU A 823 -0.880 2.880 -1.822 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.357 3.206 -1.661 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.559 1.530 -1.198 1.00 0.00 C ATOM 0 H LEU A 823 0.845 3.386 -5.327 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.540 4.513 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.153 2.225 -3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.520 2.484 -3.390 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.302 3.644 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.620 3.191 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.558 4.196 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.953 2.465 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.847 1.537 -0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.110 0.748 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.511 1.336 -1.280 1.00 0.00 H new ATOM 393 N ILE A 824 1.341 5.531 -3.072 1.00 0.00 N ATOM 394 CA ILE A 824 1.980 6.527 -2.220 1.00 0.00 C ATOM 395 C ILE A 824 1.561 7.939 -2.615 1.00 0.00 C ATOM 396 O ILE A 824 0.963 8.665 -1.821 1.00 0.00 O ATOM 397 CB ILE A 824 3.515 6.421 -2.286 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.974 5.040 -1.814 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.157 7.514 -1.445 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.339 4.647 -2.334 1.00 0.00 C ATOM 0 H ILE A 824 1.983 5.018 -3.676 1.00 0.00 H new ATOM 0 HA ILE A 824 1.653 6.327 -1.200 1.00 0.00 H new ATOM 0 HB ILE A 824 3.829 6.553 -3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.991 5.024 -0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.245 4.295 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.242 7.426 -1.501 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.852 8.490 -1.822 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.838 7.410 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.600 3.657 -1.960 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.322 4.630 -3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.080 5.370 -1.994 1.00 0.00 H new ATOM 412 N VAL A 825 1.878 8.321 -3.848 1.00 0.00 N ATOM 413 CA VAL A 825 1.532 9.646 -4.350 1.00 0.00 C ATOM 414 C VAL A 825 0.040 9.917 -4.201 1.00 0.00 C ATOM 415 O VAL A 825 -0.409 11.059 -4.315 1.00 0.00 O ATOM 416 CB VAL A 825 1.926 9.805 -5.831 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.643 11.221 -6.310 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.391 9.448 -6.033 1.00 0.00 C ATOM 0 H VAL A 825 2.374 7.732 -4.517 1.00 0.00 H new ATOM 0 HA VAL A 825 2.091 10.367 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 825 1.323 9.119 -6.425 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.928 11.314 -7.358 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.580 11.436 -6.202 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.219 11.929 -5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.653 9.566 -7.085 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.013 10.108 -5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.559 8.414 -5.731 1.00 0.00 H new ATOM 428 N HIS A 826 -0.726 8.861 -3.945 1.00 0.00 N ATOM 429 CA HIS A 826 -2.170 8.986 -3.778 1.00 0.00 C ATOM 430 C HIS A 826 -2.533 9.168 -2.308 1.00 0.00 C ATOM 431 O HIS A 826 -3.203 10.132 -1.940 1.00 0.00 O ATOM 432 CB HIS A 826 -2.878 7.754 -4.342 1.00 0.00 C ATOM 433 CG HIS A 826 -4.303 7.627 -3.900 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.361 8.158 -4.607 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.843 7.023 -2.815 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.489 7.888 -3.976 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.203 7.200 -2.886 1.00 0.00 N ATOM 0 H HIS A 826 -0.371 7.910 -3.849 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.500 9.868 -4.327 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.846 7.794 -5.431 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.331 6.861 -4.039 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.305 6.500 -2.039 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.478 8.180 -4.297 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.882 6.856 -2.207 1.00 0.00 H new ATOM 445 N GLU A 827 -2.088 8.234 -1.473 1.00 0.00 N ATOM 446 CA GLU A 827 -2.369 8.291 -0.043 1.00 0.00 C ATOM 447 C GLU A 827 -2.060 9.677 0.516 1.00 0.00 C ATOM 448 O GLU A 827 -2.592 10.071 1.554 1.00 0.00 O ATOM 449 CB GLU A 827 -1.552 7.234 0.702 1.00 0.00 C ATOM 450 CG GLU A 827 -2.087 5.822 0.536 1.00 0.00 C ATOM 451 CD GLU A 827 -1.374 4.819 1.422 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.126 4.824 1.439 1.00 0.00 O ATOM 453 OE2 GLU A 827 -2.066 4.031 2.100 1.00 0.00 O ATOM 0 H GLU A 827 -1.532 7.429 -1.762 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.430 8.088 0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.522 7.267 0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.532 7.484 1.763 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.152 5.812 0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.984 5.519 -0.506 1.00 0.00 H new ATOM 460 N ARG A 828 -1.197 10.410 -0.179 1.00 0.00 N ATOM 461 CA ARG A 828 -0.816 11.751 0.249 1.00 0.00 C ATOM 462 C ARG A 828 -2.013 12.696 0.209 1.00 0.00 C ATOM 463 O ARG A 828 -2.207 13.509 1.113 1.00 0.00 O ATOM 464 CB ARG A 828 0.306 12.293 -0.639 1.00 0.00 C ATOM 465 CG ARG A 828 -0.195 13.015 -1.880 1.00 0.00 C ATOM 466 CD ARG A 828 0.949 13.650 -2.655 1.00 0.00 C ATOM 467 NE ARG A 828 0.528 14.854 -3.364 1.00 0.00 N ATOM 468 CZ ARG A 828 -0.334 14.848 -4.375 1.00 0.00 C ATOM 469 NH1 ARG A 828 -0.862 13.707 -4.793 1.00 0.00 N ATOM 470 NH2 ARG A 828 -0.668 15.986 -4.970 1.00 0.00 N ATOM 0 H ARG A 828 -0.748 10.098 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.459 11.689 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.922 12.977 -0.055 1.00 0.00 H new ATOM 0 HB3 ARG A 828 0.948 11.467 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.725 12.312 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.911 13.784 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.758 13.898 -1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.347 12.929 -3.369 1.00 0.00 H new ATOM 0 HE ARG A 828 0.917 15.749 -3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 828 -0.607 12.830 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 828 -1.524 13.705 -5.569 1.00 0.00 H new ATOM 0 HH21 ARG A 828 -0.263 16.866 -4.651 1.00 0.00 H new ATOM 0 HH22 ARG A 828 -1.330 15.981 -5.746 1.00 0.00 H new