USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 -151:sc= -1.2 USER MOD Set 1.2: A 813 CYS SG : rot 180:sc= 0.27 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -1.84 K(o=-2.8,f=-4!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.85 K(o=-0.85,f=-7.2!) USER MOD Single : A 815 LYS NZ :NH3+ 139:sc= -0.306 (180deg=-1.47!) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.060 -3.614 -4.488 1.00 0.00 N ATOM 136 CA TYR A 808 -2.065 -2.460 -3.597 1.00 0.00 C ATOM 137 C TYR A 808 -3.441 -1.801 -3.566 1.00 0.00 C ATOM 138 O TYR A 808 -4.012 -1.484 -4.609 1.00 0.00 O ATOM 139 CB TYR A 808 -1.010 -1.443 -4.038 1.00 0.00 C ATOM 140 CG TYR A 808 0.365 -2.042 -4.227 1.00 0.00 C ATOM 141 CD1 TYR A 808 0.743 -2.593 -5.445 1.00 0.00 C ATOM 142 CD2 TYR A 808 1.288 -2.054 -3.188 1.00 0.00 C ATOM 143 CE1 TYR A 808 1.999 -3.141 -5.622 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.546 -2.599 -3.356 1.00 0.00 C ATOM 145 CZ TYR A 808 2.896 -3.142 -4.575 1.00 0.00 C ATOM 146 OH TYR A 808 4.149 -3.686 -4.748 1.00 0.00 O ATOM 0 HA TYR A 808 -1.826 -2.809 -2.592 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.329 -0.983 -4.974 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.952 -0.647 -3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.043 -2.593 -6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 808 1.017 -1.630 -2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 808 2.277 -3.566 -6.575 1.00 0.00 H new ATOM 0 HE2 TYR A 808 3.251 -2.600 -2.538 1.00 0.00 H new ATOM 0 HH TYR A 808 4.658 -3.606 -3.915 1.00 0.00 H new ATOM 156 N GLU A 809 -3.966 -1.598 -2.362 1.00 0.00 N ATOM 157 CA GLU A 809 -5.275 -0.978 -2.195 1.00 0.00 C ATOM 158 C GLU A 809 -5.250 0.050 -1.067 1.00 0.00 C ATOM 159 O GLU A 809 -5.061 -0.296 0.099 1.00 0.00 O ATOM 160 CB GLU A 809 -6.336 -2.042 -1.906 1.00 0.00 C ATOM 161 CG GLU A 809 -7.729 -1.657 -2.376 1.00 0.00 C ATOM 162 CD GLU A 809 -8.787 -2.652 -1.942 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.621 -3.856 -2.225 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.781 -2.225 -1.318 1.00 0.00 O ATOM 0 H GLU A 809 -3.505 -1.854 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.527 -0.467 -3.124 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.044 -2.975 -2.389 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.364 -2.233 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.981 -0.671 -1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.733 -1.579 -3.463 1.00 0.00 H new ATOM 171 N CYS A 810 -5.442 1.316 -1.424 1.00 0.00 N ATOM 172 CA CYS A 810 -5.441 2.395 -0.444 1.00 0.00 C ATOM 173 C CYS A 810 -6.198 1.987 0.816 1.00 0.00 C ATOM 174 O CYS A 810 -7.085 1.136 0.771 1.00 0.00 O ATOM 175 CB CYS A 810 -6.067 3.656 -1.043 1.00 0.00 C ATOM 176 SG CYS A 810 -5.675 5.185 -0.134 1.00 0.00 S ATOM 0 H CYS A 810 -5.600 1.619 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.406 2.605 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.729 3.762 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.149 3.532 -1.074 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.647 6.036 -0.278 1.00 0.00 H new ATOM 181 N ASN A 811 -5.840 2.601 1.939 1.00 0.00 N ATOM 182 CA ASN A 811 -6.485 2.301 3.213 1.00 0.00 C ATOM 183 C ASN A 811 -7.504 3.378 3.573 1.00 0.00 C ATOM 184 O ASN A 811 -8.534 3.092 4.182 1.00 0.00 O ATOM 185 CB ASN A 811 -5.439 2.182 4.323 1.00 0.00 C ATOM 186 CG ASN A 811 -4.495 3.369 4.358 1.00 0.00 C ATOM 187 OD1 ASN A 811 -3.981 3.798 3.325 1.00 0.00 O ATOM 188 ND2 ASN A 811 -4.263 3.905 5.551 1.00 0.00 N ATOM 0 H ASN A 811 -5.107 3.309 1.993 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.007 1.350 3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.943 2.094 5.285 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -4.863 1.268 4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -3.637 4.705 5.637 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -4.711 3.516 6.381 1.00 0.00 H new ATOM 195 N GLU A 812 -7.208 4.616 3.191 1.00 0.00 N ATOM 196 CA GLU A 812 -8.099 5.736 3.474 1.00 0.00 C ATOM 197 C GLU A 812 -9.441 5.554 2.771 1.00 0.00 C ATOM 198 O GLU A 812 -10.485 5.453 3.417 1.00 0.00 O ATOM 199 CB GLU A 812 -7.455 7.052 3.036 1.00 0.00 C ATOM 200 CG GLU A 812 -6.601 7.701 4.112 1.00 0.00 C ATOM 201 CD GLU A 812 -5.613 6.733 4.734 1.00 0.00 C ATOM 202 OE1 GLU A 812 -4.823 6.126 3.982 1.00 0.00 O ATOM 203 OE2 GLU A 812 -5.630 6.584 5.974 1.00 0.00 O ATOM 0 H GLU A 812 -6.359 4.869 2.685 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.273 5.766 4.550 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.838 6.869 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.239 7.748 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -6.058 8.542 3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -7.248 8.104 4.891 1.00 0.00 H new ATOM 210 N CYS A 813 -9.406 5.514 1.443 1.00 0.00 N ATOM 211 CA CYS A 813 -10.618 5.346 0.651 1.00 0.00 C ATOM 212 C CYS A 813 -10.802 3.888 0.241 1.00 0.00 C ATOM 213 O CYS A 813 -11.882 3.320 0.397 1.00 0.00 O ATOM 214 CB CYS A 813 -10.565 6.234 -0.594 1.00 0.00 C ATOM 215 SG CYS A 813 -9.087 5.979 -1.628 1.00 0.00 S ATOM 0 H CYS A 813 -8.551 5.596 0.893 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.468 5.642 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.454 6.049 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.602 7.278 -0.284 1.00 0.00 H new ATOM 0 HG CYS A 813 -9.134 6.773 -2.656 1.00 0.00 H new ATOM 220 N GLY A 814 -9.738 3.288 -0.285 1.00 0.00 N ATOM 221 CA GLY A 814 -9.803 1.901 -0.709 1.00 0.00 C ATOM 222 C GLY A 814 -9.476 1.729 -2.179 1.00 0.00 C ATOM 223 O GLY A 814 -9.738 0.676 -2.762 1.00 0.00 O ATOM 0 H GLY A 814 -8.833 3.737 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.108 1.309 -0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.802 1.511 -0.514 1.00 0.00 H new ATOM 227 N LYS A 815 -8.904 2.765 -2.781 1.00 0.00 N ATOM 228 CA LYS A 815 -8.541 2.725 -4.193 1.00 0.00 C ATOM 229 C LYS A 815 -7.650 1.524 -4.492 1.00 0.00 C ATOM 230 O LYS A 815 -7.265 0.784 -3.587 1.00 0.00 O ATOM 231 CB LYS A 815 -7.824 4.017 -4.593 1.00 0.00 C ATOM 232 CG LYS A 815 -8.768 5.170 -4.888 1.00 0.00 C ATOM 233 CD LYS A 815 -9.153 5.213 -6.357 1.00 0.00 C ATOM 234 CE LYS A 815 -10.408 4.396 -6.628 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.525 4.779 -5.722 1.00 0.00 N ATOM 0 H LYS A 815 -8.681 3.644 -2.313 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.457 2.629 -4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.146 4.310 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.212 3.825 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.666 5.071 -4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.294 6.111 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.318 6.247 -6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -8.331 4.830 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.716 4.537 -7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.186 3.336 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.415 4.804 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.604 4.082 -4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.338 5.719 -5.318 1.00 0.00 H new ATOM 249 N ALA A 816 -7.326 1.336 -5.767 1.00 0.00 N ATOM 250 CA ALA A 816 -6.478 0.226 -6.184 1.00 0.00 C ATOM 251 C ALA A 816 -5.441 0.681 -7.206 1.00 0.00 C ATOM 252 O ALA A 816 -5.732 1.502 -8.077 1.00 0.00 O ATOM 253 CB ALA A 816 -7.326 -0.901 -6.756 1.00 0.00 C ATOM 0 H ALA A 816 -7.638 1.938 -6.529 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.948 -0.143 -5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.679 -1.723 -7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.024 -1.253 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.883 -0.535 -7.619 1.00 0.00 H new ATOM 259 N PHE A 817 -4.231 0.144 -7.093 1.00 0.00 N ATOM 260 CA PHE A 817 -3.150 0.497 -8.007 1.00 0.00 C ATOM 261 C PHE A 817 -2.248 -0.705 -8.271 1.00 0.00 C ATOM 262 O PHE A 817 -1.955 -1.486 -7.365 1.00 0.00 O ATOM 263 CB PHE A 817 -2.326 1.651 -7.434 1.00 0.00 C ATOM 264 CG PHE A 817 -3.163 2.751 -6.845 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.705 2.624 -5.577 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.407 3.912 -7.561 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.476 3.634 -5.032 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.176 4.926 -7.021 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.712 4.786 -5.756 1.00 0.00 C ATOM 0 H PHE A 817 -3.974 -0.537 -6.378 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.594 0.811 -8.952 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.657 1.263 -6.666 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.698 2.066 -8.223 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.523 1.725 -5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.992 4.026 -8.552 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.893 3.522 -4.042 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.357 5.827 -7.588 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.315 5.576 -5.334 1.00 0.00 H new ATOM 279 N ILE A 818 -1.812 -0.847 -9.518 1.00 0.00 N ATOM 280 CA ILE A 818 -0.943 -1.952 -9.902 1.00 0.00 C ATOM 281 C ILE A 818 0.476 -1.742 -9.384 1.00 0.00 C ATOM 282 O ILE A 818 1.225 -2.699 -9.191 1.00 0.00 O ATOM 283 CB ILE A 818 -0.898 -2.128 -11.432 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.446 -0.829 -12.103 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.260 -2.555 -11.956 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.150 -1.035 -13.478 1.00 0.00 C ATOM 0 H ILE A 818 -2.046 -0.210 -10.280 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.362 -2.853 -9.453 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.177 -2.909 -11.672 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.299 -0.155 -12.183 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.290 -0.338 -11.467 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.212 -2.675 -13.038 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.546 -3.502 -11.498 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.000 -1.794 -11.708 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.448 -0.072 -13.893 1.00 0.00 H new ATOM 0 HD12 ILE A 818 1.023 -1.684 -13.403 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.591 -1.498 -14.130 1.00 0.00 H new ATOM 298 N TRP A 819 0.837 -0.484 -9.159 1.00 0.00 N ATOM 299 CA TRP A 819 2.166 -0.148 -8.660 1.00 0.00 C ATOM 300 C TRP A 819 2.088 0.444 -7.257 1.00 0.00 C ATOM 301 O TRP A 819 1.129 1.137 -6.917 1.00 0.00 O ATOM 302 CB TRP A 819 2.853 0.839 -9.606 1.00 0.00 C ATOM 303 CG TRP A 819 3.528 0.176 -10.768 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.111 -0.945 -11.428 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.739 0.592 -11.407 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.990 -1.251 -12.438 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.998 -0.322 -12.447 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.630 1.650 -11.204 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.109 -0.210 -13.278 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.733 1.759 -12.029 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.965 0.834 -13.056 1.00 0.00 C ATOM 0 H TRP A 819 0.229 0.320 -9.314 1.00 0.00 H new ATOM 0 HA TRP A 819 2.752 -1.066 -8.614 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.114 1.547 -9.980 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.591 1.414 -9.046 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.221 -1.508 -11.190 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.906 -2.041 -13.078 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.459 2.369 -10.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.289 -0.922 -14.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.429 2.571 -11.880 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.836 0.947 -13.684 1.00 0.00 H new ATOM 322 N LYS A 820 3.102 0.166 -6.445 1.00 0.00 N ATOM 323 CA LYS A 820 3.149 0.671 -5.079 1.00 0.00 C ATOM 324 C LYS A 820 3.251 2.193 -5.065 1.00 0.00 C ATOM 325 O LYS A 820 2.395 2.877 -4.504 1.00 0.00 O ATOM 326 CB LYS A 820 4.337 0.063 -4.329 1.00 0.00 C ATOM 327 CG LYS A 820 4.575 0.682 -2.962 1.00 0.00 C ATOM 328 CD LYS A 820 3.415 0.413 -2.018 1.00 0.00 C ATOM 329 CE LYS A 820 3.860 0.451 -0.564 1.00 0.00 C ATOM 330 NZ LYS A 820 2.805 -0.064 0.352 1.00 0.00 N ATOM 0 H LYS A 820 3.903 -0.407 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 820 2.225 0.381 -4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.171 -1.008 -4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.236 0.181 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.494 0.280 -2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.717 1.757 -3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.633 1.155 -2.180 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.981 -0.562 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.766 -0.144 -0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 820 4.113 1.475 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.147 -0.022 1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 1.949 0.519 0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.582 -1.049 0.105 1.00 0.00 H new ATOM 344 N SER A 821 4.303 2.717 -5.687 1.00 0.00 N ATOM 345 CA SER A 821 4.518 4.158 -5.744 1.00 0.00 C ATOM 346 C SER A 821 3.206 4.893 -6.001 1.00 0.00 C ATOM 347 O SER A 821 2.870 5.852 -5.305 1.00 0.00 O ATOM 348 CB SER A 821 5.531 4.501 -6.838 1.00 0.00 C ATOM 349 OG SER A 821 6.733 3.771 -6.666 1.00 0.00 O ATOM 0 H SER A 821 5.019 2.165 -6.158 1.00 0.00 H new ATOM 0 HA SER A 821 4.912 4.480 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.104 4.279 -7.816 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.745 5.570 -6.818 1.00 0.00 H new ATOM 0 HG SER A 821 7.363 4.006 -7.378 1.00 0.00 H new ATOM 355 N LEU A 822 2.467 4.437 -7.007 1.00 0.00 N ATOM 356 CA LEU A 822 1.191 5.050 -7.358 1.00 0.00 C ATOM 357 C LEU A 822 0.303 5.202 -6.128 1.00 0.00 C ATOM 358 O LEU A 822 -0.367 6.221 -5.954 1.00 0.00 O ATOM 359 CB LEU A 822 0.474 4.211 -8.418 1.00 0.00 C ATOM 360 CG LEU A 822 1.215 4.027 -9.743 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.422 3.127 -10.677 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.481 5.376 -10.396 1.00 0.00 C ATOM 0 H LEU A 822 2.730 3.645 -7.594 1.00 0.00 H new ATOM 0 HA LEU A 822 1.392 6.042 -7.763 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.273 3.226 -7.998 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.491 4.672 -8.626 1.00 0.00 H new ATOM 0 HG LEU A 822 2.173 3.549 -9.539 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.965 3.007 -11.615 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.283 2.151 -10.211 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.551 3.576 -10.876 1.00 0.00 H new ATOM 0 HD21 LEU A 822 2.009 5.227 -11.338 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.534 5.881 -10.587 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.091 5.988 -9.731 1.00 0.00 H new ATOM 374 N LEU A 823 0.303 4.184 -5.274 1.00 0.00 N ATOM 375 CA LEU A 823 -0.500 4.205 -4.057 1.00 0.00 C ATOM 376 C LEU A 823 0.014 5.260 -3.083 1.00 0.00 C ATOM 377 O LEU A 823 -0.767 5.904 -2.382 1.00 0.00 O ATOM 378 CB LEU A 823 -0.487 2.829 -3.390 1.00 0.00 C ATOM 379 CG LEU A 823 -0.976 2.780 -1.942 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.488 2.938 -1.884 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.548 1.480 -1.278 1.00 0.00 C ATOM 0 H LEU A 823 0.851 3.333 -5.402 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.524 4.459 -4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.103 2.154 -3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.531 2.442 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.523 3.609 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.818 2.901 -0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.771 3.896 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.960 2.131 -2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.905 1.463 -0.248 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.972 0.636 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.540 1.408 -1.286 1.00 0.00 H new ATOM 393 N ILE A 824 1.330 5.433 -3.047 1.00 0.00 N ATOM 394 CA ILE A 824 1.948 6.413 -2.162 1.00 0.00 C ATOM 395 C ILE A 824 1.518 7.830 -2.525 1.00 0.00 C ATOM 396 O ILE A 824 0.875 8.518 -1.733 1.00 0.00 O ATOM 397 CB ILE A 824 3.485 6.325 -2.210 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.953 4.940 -1.761 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.104 7.408 -1.339 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.367 4.612 -2.188 1.00 0.00 C ATOM 0 H ILE A 824 1.990 4.907 -3.620 1.00 0.00 H new ATOM 0 HA ILE A 824 1.611 6.182 -1.151 1.00 0.00 H new ATOM 0 HB ILE A 824 3.812 6.482 -3.238 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.886 4.877 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.276 4.188 -2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.191 7.333 -1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.793 8.388 -1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.773 7.280 -0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.632 3.615 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.435 4.642 -3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.055 5.342 -1.761 1.00 0.00 H new ATOM 412 N VAL A 825 1.878 8.260 -3.731 1.00 0.00 N ATOM 413 CA VAL A 825 1.527 9.595 -4.201 1.00 0.00 C ATOM 414 C VAL A 825 0.032 9.853 -4.057 1.00 0.00 C ATOM 415 O VAL A 825 -0.420 10.998 -4.116 1.00 0.00 O ATOM 416 CB VAL A 825 1.932 9.795 -5.674 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.522 11.177 -6.158 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.428 9.582 -5.848 1.00 0.00 C ATOM 0 H VAL A 825 2.412 7.704 -4.399 1.00 0.00 H new ATOM 0 HA VAL A 825 2.076 10.304 -3.581 1.00 0.00 H new ATOM 0 HB VAL A 825 1.410 9.055 -6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.816 11.300 -7.200 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.441 11.287 -6.071 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.014 11.936 -5.550 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.697 9.727 -6.894 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.972 10.298 -5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.689 8.568 -5.544 1.00 0.00 H new ATOM 428 N HIS A 826 -0.733 8.783 -3.868 1.00 0.00 N ATOM 429 CA HIS A 826 -2.179 8.893 -3.714 1.00 0.00 C ATOM 430 C HIS A 826 -2.557 9.068 -2.246 1.00 0.00 C ATOM 431 O HIS A 826 -3.163 10.070 -1.868 1.00 0.00 O ATOM 432 CB HIS A 826 -2.870 7.656 -4.287 1.00 0.00 C ATOM 433 CG HIS A 826 -4.301 7.519 -3.865 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.354 8.023 -4.599 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.851 6.930 -2.778 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.489 7.751 -3.981 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.211 7.088 -2.873 1.00 0.00 N ATOM 0 H HIS A 826 -0.375 7.829 -3.818 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.512 9.773 -4.264 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.823 7.695 -5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.321 6.767 -3.976 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.319 6.429 -1.983 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.476 8.024 -4.323 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.896 6.749 -2.198 1.00 0.00 H new ATOM 445 N GLU A 827 -2.197 8.086 -1.426 1.00 0.00 N ATOM 446 CA GLU A 827 -2.501 8.132 -0.001 1.00 0.00 C ATOM 447 C GLU A 827 -2.352 9.550 0.542 1.00 0.00 C ATOM 448 O GLU A 827 -3.214 10.040 1.272 1.00 0.00 O ATOM 449 CB GLU A 827 -1.583 7.181 0.770 1.00 0.00 C ATOM 450 CG GLU A 827 -1.923 5.713 0.571 1.00 0.00 C ATOM 451 CD GLU A 827 -1.350 4.829 1.662 1.00 0.00 C ATOM 452 OE1 GLU A 827 -1.373 5.248 2.838 1.00 0.00 O ATOM 453 OE2 GLU A 827 -0.879 3.718 1.340 1.00 0.00 O ATOM 0 H GLU A 827 -1.695 7.250 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.536 7.816 0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.552 7.352 0.459 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.639 7.417 1.833 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.006 5.595 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.543 5.383 -0.396 1.00 0.00 H new ATOM 460 N ARG A 828 -1.253 10.204 0.180 1.00 0.00 N ATOM 461 CA ARG A 828 -0.990 11.565 0.631 1.00 0.00 C ATOM 462 C ARG A 828 -2.205 12.459 0.399 1.00 0.00 C ATOM 463 O ARG A 828 -2.585 13.247 1.267 1.00 0.00 O ATOM 464 CB ARG A 828 0.226 12.140 -0.097 1.00 0.00 C ATOM 465 CG ARG A 828 0.107 12.095 -1.612 1.00 0.00 C ATOM 466 CD ARG A 828 1.332 12.694 -2.285 1.00 0.00 C ATOM 467 NE ARG A 828 2.529 11.888 -2.059 1.00 0.00 N ATOM 468 CZ ARG A 828 3.655 12.037 -2.748 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.738 12.956 -3.700 1.00 0.00 N ATOM 470 NH2 ARG A 828 4.702 11.266 -2.484 1.00 0.00 N ATOM 0 H ARG A 828 -0.530 9.813 -0.424 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.783 11.533 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.371 13.174 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.115 11.587 0.206 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.020 11.063 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.784 12.640 -1.924 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.151 12.782 -3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.497 13.703 -1.906 1.00 0.00 H new ATOM 0 HE ARG A 828 2.499 11.172 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.936 13.551 -3.905 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.604 13.068 -4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 828 4.643 10.558 -1.752 1.00 0.00 H new ATOM 0 HH22 ARG A 828 5.566 11.381 -3.013 1.00 0.00 H new