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 -146:sc= -0.719 USER MOD Set 1.2: A 813 CYS SG : rot 180:sc= -0.773 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.13! C(o=-3.6!,f=-6.2!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.0281 X(o=-0.028,f=-0.35) 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=-0.00788 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.148 -3.636 -4.477 1.00 0.00 N ATOM 136 CA TYR A 808 -2.146 -2.492 -3.574 1.00 0.00 C ATOM 137 C TYR A 808 -3.507 -1.803 -3.564 1.00 0.00 C ATOM 138 O TYR A 808 -4.012 -1.387 -4.606 1.00 0.00 O ATOM 139 CB TYR A 808 -1.061 -1.495 -3.983 1.00 0.00 C ATOM 140 CG TYR A 808 0.290 -2.132 -4.217 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.149 -2.394 -3.156 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.709 -2.472 -5.497 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.385 -2.976 -3.364 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.942 -3.055 -5.714 1.00 0.00 C ATOM 145 CZ TYR A 808 2.776 -3.305 -4.645 1.00 0.00 C ATOM 146 OH TYR A 808 4.006 -3.885 -4.858 1.00 0.00 O ATOM 0 HA TYR A 808 -1.936 -2.856 -2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.374 -0.983 -4.893 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.966 -0.736 -3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.845 -2.138 -2.152 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.059 -2.277 -6.337 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.041 -3.172 -2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.251 -3.314 -6.716 1.00 0.00 H new ATOM 0 HH TYR A 808 4.126 -4.055 -5.816 1.00 0.00 H new ATOM 156 N GLU A 809 -4.095 -1.685 -2.377 1.00 0.00 N ATOM 157 CA GLU A 809 -5.398 -1.047 -2.230 1.00 0.00 C ATOM 158 C GLU A 809 -5.385 -0.041 -1.084 1.00 0.00 C ATOM 159 O GLU A 809 -5.249 -0.413 0.082 1.00 0.00 O ATOM 160 CB GLU A 809 -6.481 -2.100 -1.987 1.00 0.00 C ATOM 161 CG GLU A 809 -7.863 -1.670 -2.452 1.00 0.00 C ATOM 162 CD GLU A 809 -8.962 -2.573 -1.929 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.692 -3.773 -1.712 1.00 0.00 O ATOM 164 OE2 GLU A 809 -10.093 -2.080 -1.735 1.00 0.00 O ATOM 0 H GLU A 809 -3.690 -2.023 -1.504 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.620 -0.515 -3.155 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.204 -3.020 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.520 -2.330 -0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.051 -0.648 -2.124 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.890 -1.665 -3.542 1.00 0.00 H new ATOM 171 N CYS A 810 -5.525 1.236 -1.423 1.00 0.00 N ATOM 172 CA CYS A 810 -5.528 2.298 -0.424 1.00 0.00 C ATOM 173 C CYS A 810 -6.333 1.886 0.805 1.00 0.00 C ATOM 174 O CYS A 810 -7.207 1.024 0.727 1.00 0.00 O ATOM 175 CB CYS A 810 -6.107 3.584 -1.018 1.00 0.00 C ATOM 176 SG CYS A 810 -5.987 5.031 0.082 1.00 0.00 S ATOM 0 H CYS A 810 -5.638 1.561 -2.383 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.497 2.478 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.589 3.806 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.155 3.417 -1.268 1.00 0.00 H new ATOM 0 HG CYS A 810 -7.023 5.796 -0.093 1.00 0.00 H new ATOM 181 N ASN A 811 -6.031 2.509 1.939 1.00 0.00 N ATOM 182 CA ASN A 811 -6.726 2.206 3.186 1.00 0.00 C ATOM 183 C ASN A 811 -7.689 3.330 3.558 1.00 0.00 C ATOM 184 O ASN A 811 -8.749 3.086 4.132 1.00 0.00 O ATOM 185 CB ASN A 811 -5.717 1.989 4.316 1.00 0.00 C ATOM 186 CG ASN A 811 -6.341 2.159 5.688 1.00 0.00 C ATOM 187 OD1 ASN A 811 -6.398 3.266 6.223 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.813 1.059 6.264 1.00 0.00 N ATOM 0 H ASN A 811 -5.310 3.226 2.021 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.301 1.292 3.040 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.293 0.988 4.234 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -4.893 2.694 4.204 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.244 1.111 7.187 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.744 0.162 5.783 1.00 0.00 H new ATOM 195 N GLU A 812 -7.311 4.560 3.225 1.00 0.00 N ATOM 196 CA GLU A 812 -8.142 5.721 3.525 1.00 0.00 C ATOM 197 C GLU A 812 -9.507 5.600 2.854 1.00 0.00 C ATOM 198 O GLU A 812 -10.544 5.738 3.503 1.00 0.00 O ATOM 199 CB GLU A 812 -7.447 7.005 3.066 1.00 0.00 C ATOM 200 CG GLU A 812 -6.546 7.621 4.123 1.00 0.00 C ATOM 201 CD GLU A 812 -7.323 8.383 5.179 1.00 0.00 C ATOM 202 OE1 GLU A 812 -8.466 8.795 4.892 1.00 0.00 O ATOM 203 OE2 GLU A 812 -6.788 8.567 6.292 1.00 0.00 O ATOM 0 H GLU A 812 -6.436 4.779 2.748 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.289 5.762 4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.855 6.789 2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.204 7.734 2.776 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -5.964 6.834 4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -5.836 8.295 3.643 1.00 0.00 H new ATOM 210 N CYS A 813 -9.499 5.343 1.551 1.00 0.00 N ATOM 211 CA CYS A 813 -10.735 5.205 0.790 1.00 0.00 C ATOM 212 C CYS A 813 -10.913 3.771 0.297 1.00 0.00 C ATOM 213 O CYS A 813 -11.980 3.179 0.448 1.00 0.00 O ATOM 214 CB CYS A 813 -10.738 6.168 -0.398 1.00 0.00 C ATOM 215 SG CYS A 813 -9.278 6.022 -1.478 1.00 0.00 S ATOM 0 H CYS A 813 -8.649 5.226 0.999 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.567 5.450 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.635 5.992 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.799 7.190 -0.023 1.00 0.00 H new ATOM 0 HG CYS A 813 -9.373 6.876 -2.454 1.00 0.00 H new ATOM 220 N GLY A 814 -9.857 3.219 -0.294 1.00 0.00 N ATOM 221 CA GLY A 814 -9.917 1.861 -0.801 1.00 0.00 C ATOM 222 C GLY A 814 -9.509 1.767 -2.257 1.00 0.00 C ATOM 223 O GLY A 814 -9.662 0.720 -2.887 1.00 0.00 O ATOM 0 H GLY A 814 -8.962 3.688 -0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.266 1.224 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.931 1.478 -0.686 1.00 0.00 H new ATOM 227 N LYS A 815 -8.988 2.864 -2.797 1.00 0.00 N ATOM 228 CA LYS A 815 -8.557 2.902 -4.189 1.00 0.00 C ATOM 229 C LYS A 815 -7.649 1.719 -4.510 1.00 0.00 C ATOM 230 O LYS A 815 -7.250 0.971 -3.618 1.00 0.00 O ATOM 231 CB LYS A 815 -7.825 4.214 -4.481 1.00 0.00 C ATOM 232 CG LYS A 815 -8.753 5.407 -4.633 1.00 0.00 C ATOM 233 CD LYS A 815 -9.193 5.591 -6.076 1.00 0.00 C ATOM 234 CE LYS A 815 -9.534 7.044 -6.373 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.735 7.497 -5.619 1.00 0.00 N ATOM 0 H LYS A 815 -8.854 3.739 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.443 2.839 -4.820 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.119 4.414 -3.675 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.242 4.099 -5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.629 5.271 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.247 6.309 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.399 5.258 -6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -10.062 4.964 -6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -8.684 7.676 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -9.709 7.165 -7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -10.934 8.492 -5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.552 6.910 -5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.559 7.406 -4.598 1.00 0.00 H new ATOM 249 N ALA A 816 -7.327 1.556 -5.789 1.00 0.00 N ATOM 250 CA ALA A 816 -6.464 0.466 -6.227 1.00 0.00 C ATOM 251 C ALA A 816 -5.369 0.974 -7.159 1.00 0.00 C ATOM 252 O ALA A 816 -5.540 1.982 -7.843 1.00 0.00 O ATOM 253 CB ALA A 816 -7.285 -0.614 -6.913 1.00 0.00 C ATOM 0 H ALA A 816 -7.651 2.165 -6.540 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.985 0.038 -5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.627 -1.422 -7.235 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.026 -1.005 -6.216 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.791 -0.190 -7.781 1.00 0.00 H new ATOM 259 N PHE A 817 -4.242 0.269 -7.180 1.00 0.00 N ATOM 260 CA PHE A 817 -3.118 0.649 -8.027 1.00 0.00 C ATOM 261 C PHE A 817 -2.194 -0.540 -8.270 1.00 0.00 C ATOM 262 O PHE A 817 -1.797 -1.233 -7.333 1.00 0.00 O ATOM 263 CB PHE A 817 -2.334 1.796 -7.386 1.00 0.00 C ATOM 264 CG PHE A 817 -3.209 2.836 -6.747 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.706 2.651 -5.467 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.535 3.999 -7.426 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.511 3.607 -4.875 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.340 4.958 -6.840 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.829 4.761 -5.563 1.00 0.00 C ATOM 0 H PHE A 817 -4.083 -0.569 -6.620 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.514 0.981 -8.987 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.659 1.388 -6.634 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.714 2.271 -8.146 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.462 1.749 -4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.156 4.158 -8.425 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.890 3.451 -3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.586 5.860 -7.380 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.459 5.508 -5.104 1.00 0.00 H new ATOM 279 N ILE A 818 -1.855 -0.770 -9.534 1.00 0.00 N ATOM 280 CA ILE A 818 -0.978 -1.875 -9.901 1.00 0.00 C ATOM 281 C ILE A 818 0.457 -1.607 -9.458 1.00 0.00 C ATOM 282 O ILE A 818 1.265 -2.529 -9.348 1.00 0.00 O ATOM 283 CB ILE A 818 -0.995 -2.128 -11.420 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.641 -0.846 -12.177 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.358 -2.646 -11.855 1.00 0.00 C ATOM 286 CD1 ILE A 818 -0.150 -1.092 -13.586 1.00 0.00 C ATOM 0 H ILE A 818 -2.174 -0.206 -10.321 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.355 -2.761 -9.390 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.247 -2.885 -11.656 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.519 -0.202 -12.214 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.127 -0.307 -11.622 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.355 -2.820 -12.931 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.574 -3.580 -11.337 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.123 -1.909 -11.609 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.082 -0.139 -14.062 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.747 -1.711 -13.556 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.925 -1.604 -14.157 1.00 0.00 H new ATOM 298 N TRP A 819 0.765 -0.341 -9.204 1.00 0.00 N ATOM 299 CA TRP A 819 2.102 0.048 -8.771 1.00 0.00 C ATOM 300 C TRP A 819 2.065 0.667 -7.378 1.00 0.00 C ATOM 301 O TRP A 819 1.226 1.522 -7.089 1.00 0.00 O ATOM 302 CB TRP A 819 2.716 1.036 -9.765 1.00 0.00 C ATOM 303 CG TRP A 819 3.344 0.371 -10.951 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.888 -0.737 -11.607 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.545 0.770 -11.622 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.733 -1.050 -12.645 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.756 -0.140 -12.676 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.460 1.809 -11.435 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.846 -0.041 -13.537 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.541 1.906 -12.291 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.726 0.986 -13.331 1.00 0.00 C ATOM 0 H TRP A 819 0.107 0.434 -9.290 1.00 0.00 H new ATOM 0 HA TRP A 819 2.719 -0.850 -8.733 1.00 0.00 H new ATOM 0 HB2 TRP A 819 1.942 1.722 -10.109 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.469 1.636 -9.253 1.00 0.00 H new ATOM 0 HD1 TRP A 819 1.995 -1.286 -11.348 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.617 -1.833 -13.288 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.325 2.523 -10.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 5.991 -0.750 -14.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.255 2.705 -12.156 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.581 1.090 -13.983 1.00 0.00 H new ATOM 322 N LYS A 820 2.978 0.232 -6.517 1.00 0.00 N ATOM 323 CA LYS A 820 3.051 0.744 -5.153 1.00 0.00 C ATOM 324 C LYS A 820 3.177 2.264 -5.149 1.00 0.00 C ATOM 325 O LYS A 820 2.365 2.962 -4.542 1.00 0.00 O ATOM 326 CB LYS A 820 4.238 0.121 -4.415 1.00 0.00 C ATOM 327 CG LYS A 820 4.430 0.659 -3.008 1.00 0.00 C ATOM 328 CD LYS A 820 3.268 0.282 -2.104 1.00 0.00 C ATOM 329 CE LYS A 820 3.643 0.404 -0.635 1.00 0.00 C ATOM 330 NZ LYS A 820 3.795 1.825 -0.217 1.00 0.00 N ATOM 0 H LYS A 820 3.679 -0.475 -6.739 1.00 0.00 H new ATOM 0 HA LYS A 820 2.129 0.472 -4.639 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.098 -0.959 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.147 0.299 -4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.358 0.268 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.528 1.744 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.415 0.926 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.956 -0.740 -2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 820 2.877 -0.074 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 820 4.576 -0.130 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.051 1.865 0.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.543 2.275 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.898 2.329 -0.367 1.00 0.00 H new ATOM 344 N SER A 821 4.200 2.770 -5.831 1.00 0.00 N ATOM 345 CA SER A 821 4.433 4.208 -5.904 1.00 0.00 C ATOM 346 C SER A 821 3.118 4.964 -6.067 1.00 0.00 C ATOM 347 O SER A 821 2.861 5.945 -5.367 1.00 0.00 O ATOM 348 CB SER A 821 5.370 4.535 -7.068 1.00 0.00 C ATOM 349 OG SER A 821 4.868 4.018 -8.288 1.00 0.00 O ATOM 0 H SER A 821 4.880 2.206 -6.341 1.00 0.00 H new ATOM 0 HA SER A 821 4.900 4.524 -4.971 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.490 5.615 -7.149 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.358 4.118 -6.872 1.00 0.00 H new ATOM 0 HG SER A 821 5.484 4.242 -9.016 1.00 0.00 H new ATOM 355 N LEU A 822 2.288 4.501 -6.995 1.00 0.00 N ATOM 356 CA LEU A 822 0.998 5.133 -7.252 1.00 0.00 C ATOM 357 C LEU A 822 0.181 5.243 -5.969 1.00 0.00 C ATOM 358 O LEU A 822 -0.433 6.276 -5.698 1.00 0.00 O ATOM 359 CB LEU A 822 0.218 4.338 -8.300 1.00 0.00 C ATOM 360 CG LEU A 822 0.931 4.104 -9.633 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.105 3.192 -10.527 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.208 5.429 -10.329 1.00 0.00 C ATOM 0 H LEU A 822 2.485 3.690 -7.582 1.00 0.00 H new ATOM 0 HA LEU A 822 1.183 6.138 -7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.040 3.369 -7.874 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.719 4.858 -8.498 1.00 0.00 H new ATOM 0 HG LEU A 822 1.885 3.615 -9.433 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.628 3.037 -11.471 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.042 2.232 -10.031 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.864 3.652 -10.720 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.716 5.244 -11.276 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.266 5.945 -10.517 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.841 6.049 -9.693 1.00 0.00 H new ATOM 374 N LEU A 823 0.180 4.173 -5.181 1.00 0.00 N ATOM 375 CA LEU A 823 -0.560 4.150 -3.924 1.00 0.00 C ATOM 376 C LEU A 823 -0.034 5.211 -2.963 1.00 0.00 C ATOM 377 O LEU A 823 -0.798 5.808 -2.203 1.00 0.00 O ATOM 378 CB LEU A 823 -0.463 2.767 -3.278 1.00 0.00 C ATOM 379 CG LEU A 823 -0.834 2.690 -1.796 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.332 2.872 -1.611 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.377 1.367 -1.200 1.00 0.00 C ATOM 0 H LEU A 823 0.683 3.311 -5.390 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.605 4.370 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.109 2.084 -3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.558 2.404 -3.396 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.324 3.497 -1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.577 2.814 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.631 3.845 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.863 2.087 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.649 1.330 -0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.859 0.544 -1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.705 1.278 -1.299 1.00 0.00 H new ATOM 393 N ILE A 824 1.274 5.442 -3.002 1.00 0.00 N ATOM 394 CA ILE A 824 1.901 6.433 -2.137 1.00 0.00 C ATOM 395 C ILE A 824 1.438 7.842 -2.491 1.00 0.00 C ATOM 396 O ILE A 824 0.801 8.519 -1.684 1.00 0.00 O ATOM 397 CB ILE A 824 3.437 6.370 -2.230 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.935 4.973 -1.855 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.065 7.423 -1.329 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.235 4.594 -2.530 1.00 0.00 C ATOM 0 H ILE A 824 1.920 4.956 -3.624 1.00 0.00 H new ATOM 0 HA ILE A 824 1.598 6.199 -1.117 1.00 0.00 H new ATOM 0 HB ILE A 824 3.734 6.576 -3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 824 4.067 4.921 -0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.171 4.241 -2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.151 7.366 -1.405 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.731 8.413 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.764 7.245 -0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.528 3.592 -2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.102 4.613 -3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.012 5.304 -2.247 1.00 0.00 H new ATOM 412 N VAL A 825 1.763 8.279 -3.704 1.00 0.00 N ATOM 413 CA VAL A 825 1.379 9.607 -4.167 1.00 0.00 C ATOM 414 C VAL A 825 -0.101 9.870 -3.914 1.00 0.00 C ATOM 415 O VAL A 825 -0.542 11.020 -3.882 1.00 0.00 O ATOM 416 CB VAL A 825 1.670 9.784 -5.669 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.548 11.247 -6.068 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.051 9.243 -6.010 1.00 0.00 C ATOM 0 H VAL A 825 2.292 7.732 -4.384 1.00 0.00 H new ATOM 0 HA VAL A 825 1.975 10.324 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 825 0.932 9.216 -6.235 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.757 11.352 -7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.537 11.598 -5.860 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.262 11.841 -5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.241 9.376 -7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.805 9.783 -5.437 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.098 8.182 -5.763 1.00 0.00 H new ATOM 428 N HIS A 826 -0.865 8.797 -3.733 1.00 0.00 N ATOM 429 CA HIS A 826 -2.297 8.912 -3.481 1.00 0.00 C ATOM 430 C HIS A 826 -2.578 9.030 -1.986 1.00 0.00 C ATOM 431 O HIS A 826 -3.123 10.033 -1.525 1.00 0.00 O ATOM 432 CB HIS A 826 -3.037 7.704 -4.056 1.00 0.00 C ATOM 433 CG HIS A 826 -4.474 7.628 -3.642 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.501 8.173 -4.383 1.00 0.00 N ATOM 435 CD2 HIS A 826 -5.053 7.064 -2.556 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.650 7.950 -3.770 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.406 7.278 -2.659 1.00 0.00 N ATOM 0 H HIS A 826 -0.516 7.839 -3.756 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.655 9.816 -3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.983 7.739 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.528 6.793 -3.741 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.546 6.543 -1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.623 8.264 -4.118 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -7.108 6.968 -1.987 1.00 0.00 H new ATOM 445 N GLU A 827 -2.203 7.999 -1.235 1.00 0.00 N ATOM 446 CA GLU A 827 -2.416 7.988 0.208 1.00 0.00 C ATOM 447 C GLU A 827 -2.014 9.324 0.828 1.00 0.00 C ATOM 448 O GLU A 827 -2.462 9.673 1.920 1.00 0.00 O ATOM 449 CB GLU A 827 -1.620 6.853 0.855 1.00 0.00 C ATOM 450 CG GLU A 827 -2.211 5.476 0.605 1.00 0.00 C ATOM 451 CD GLU A 827 -1.765 4.455 1.634 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.649 3.915 1.490 1.00 0.00 O ATOM 453 OE2 GLU A 827 -2.534 4.196 2.583 1.00 0.00 O ATOM 0 H GLU A 827 -1.751 7.161 -1.601 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.478 7.827 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.598 6.875 0.476 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.565 7.026 1.930 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.299 5.544 0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.921 5.135 -0.389 1.00 0.00 H new ATOM 460 N ARG A 828 -1.167 10.066 0.122 1.00 0.00 N ATOM 461 CA ARG A 828 -0.703 11.361 0.603 1.00 0.00 C ATOM 462 C ARG A 828 -1.730 12.451 0.308 1.00 0.00 C ATOM 463 O ARG A 828 -1.916 13.376 1.098 1.00 0.00 O ATOM 464 CB ARG A 828 0.636 11.720 -0.044 1.00 0.00 C ATOM 465 CG ARG A 828 0.584 11.774 -1.562 1.00 0.00 C ATOM 466 CD ARG A 828 1.593 12.766 -2.119 1.00 0.00 C ATOM 467 NE ARG A 828 2.969 12.325 -1.906 1.00 0.00 N ATOM 468 CZ ARG A 828 4.009 12.821 -2.567 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.832 13.769 -3.476 1.00 0.00 N ATOM 470 NH2 ARG A 828 5.232 12.368 -2.317 1.00 0.00 N ATOM 0 H ARG A 828 -0.788 9.792 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.571 11.292 1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.965 12.688 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.384 10.988 0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.784 10.783 -1.969 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.419 12.055 -1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.417 12.902 -3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.446 13.737 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 828 3.141 11.597 -1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.894 14.121 -3.670 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.633 14.147 -3.981 1.00 0.00 H new ATOM 0 HH21 ARG A 828 5.373 11.639 -1.617 1.00 0.00 H new ATOM 0 HH22 ARG A 828 6.031 12.749 -2.825 1.00 0.00 H new