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 1:sc= -0.528 USER MOD Set 1.2: A 813 CYS SG : rot -40:sc= -1.09 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.34 K(o=-4,f=-6.2!) 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+ 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 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.999 -3.659 -4.508 1.00 0.00 N ATOM 136 CA TYR A 808 -2.096 -2.558 -3.557 1.00 0.00 C ATOM 137 C TYR A 808 -3.488 -1.934 -3.588 1.00 0.00 C ATOM 138 O TYR A 808 -4.122 -1.858 -4.640 1.00 0.00 O ATOM 139 CB TYR A 808 -1.041 -1.495 -3.866 1.00 0.00 C ATOM 140 CG TYR A 808 0.338 -2.064 -4.114 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.200 -2.330 -3.058 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.778 -2.334 -5.404 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.461 -2.850 -3.279 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.037 -2.855 -5.634 1.00 0.00 C ATOM 145 CZ TYR A 808 2.875 -3.111 -4.569 1.00 0.00 C ATOM 146 OH TYR A 808 4.130 -3.628 -4.794 1.00 0.00 O ATOM 0 HA TYR A 808 -1.918 -2.957 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.354 -0.929 -4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.991 -0.793 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.879 -2.127 -2.047 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.125 -2.133 -6.241 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.119 -3.051 -2.446 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.363 -3.061 -6.643 1.00 0.00 H new ATOM 0 HH TYR A 808 4.264 -3.754 -5.757 1.00 0.00 H new ATOM 156 N GLU A 809 -3.955 -1.488 -2.426 1.00 0.00 N ATOM 157 CA GLU A 809 -5.271 -0.870 -2.319 1.00 0.00 C ATOM 158 C GLU A 809 -5.304 0.149 -1.183 1.00 0.00 C ATOM 159 O GLU A 809 -5.200 -0.210 -0.010 1.00 0.00 O ATOM 160 CB GLU A 809 -6.344 -1.937 -2.093 1.00 0.00 C ATOM 161 CG GLU A 809 -7.704 -1.564 -2.658 1.00 0.00 C ATOM 162 CD GLU A 809 -8.708 -2.696 -2.557 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.280 -3.868 -2.524 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.922 -2.408 -2.512 1.00 0.00 O ATOM 0 H GLU A 809 -3.442 -1.543 -1.546 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.477 -0.351 -3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.016 -2.872 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.443 -2.120 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.088 -0.694 -2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.592 -1.275 -3.703 1.00 0.00 H new ATOM 171 N CYS A 810 -5.448 1.420 -1.541 1.00 0.00 N ATOM 172 CA CYS A 810 -5.494 2.492 -0.553 1.00 0.00 C ATOM 173 C CYS A 810 -6.294 2.067 0.675 1.00 0.00 C ATOM 174 O CYS A 810 -7.175 1.213 0.589 1.00 0.00 O ATOM 175 CB CYS A 810 -6.109 3.752 -1.166 1.00 0.00 C ATOM 176 SG CYS A 810 -5.852 5.261 -0.177 1.00 0.00 S ATOM 0 H CYS A 810 -5.535 1.733 -2.508 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.472 2.709 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.685 3.904 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.180 3.594 -1.297 1.00 0.00 H new ATOM 0 HG CYS A 810 -5.158 4.972 0.883 1.00 0.00 H new ATOM 181 N ASN A 811 -5.979 2.670 1.817 1.00 0.00 N ATOM 182 CA ASN A 811 -6.668 2.354 3.063 1.00 0.00 C ATOM 183 C ASN A 811 -7.658 3.455 3.431 1.00 0.00 C ATOM 184 O ASN A 811 -8.725 3.184 3.981 1.00 0.00 O ATOM 185 CB ASN A 811 -5.657 2.162 4.195 1.00 0.00 C ATOM 186 CG ASN A 811 -6.161 1.215 5.266 1.00 0.00 C ATOM 187 OD1 ASN A 811 -6.192 0.000 5.072 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.560 1.769 6.405 1.00 0.00 N ATOM 0 H ASN A 811 -5.252 3.380 1.905 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.221 1.426 2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.724 1.777 3.784 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.432 3.129 4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -6.910 1.182 7.163 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.517 2.781 6.522 1.00 0.00 H new ATOM 195 N GLU A 812 -7.295 4.696 3.124 1.00 0.00 N ATOM 196 CA GLU A 812 -8.151 5.838 3.424 1.00 0.00 C ATOM 197 C GLU A 812 -9.492 5.716 2.705 1.00 0.00 C ATOM 198 O GLU A 812 -10.552 5.821 3.321 1.00 0.00 O ATOM 199 CB GLU A 812 -7.460 7.142 3.020 1.00 0.00 C ATOM 200 CG GLU A 812 -6.541 7.701 4.093 1.00 0.00 C ATOM 201 CD GLU A 812 -7.257 8.641 5.043 1.00 0.00 C ATOM 202 OE1 GLU A 812 -8.268 9.246 4.628 1.00 0.00 O ATOM 203 OE2 GLU A 812 -6.807 8.773 6.200 1.00 0.00 O ATOM 0 H GLU A 812 -6.415 4.936 2.668 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.334 5.850 4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.882 6.971 2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.219 7.886 2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -6.108 6.877 4.661 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -5.715 8.230 3.619 1.00 0.00 H new ATOM 210 N CYS A 813 -9.436 5.494 1.396 1.00 0.00 N ATOM 211 CA CYS A 813 -10.644 5.359 0.590 1.00 0.00 C ATOM 212 C CYS A 813 -10.861 3.906 0.176 1.00 0.00 C ATOM 213 O CYS A 813 -11.951 3.360 0.338 1.00 0.00 O ATOM 214 CB CYS A 813 -10.556 6.247 -0.652 1.00 0.00 C ATOM 215 SG CYS A 813 -9.028 6.024 -1.619 1.00 0.00 S ATOM 0 H CYS A 813 -8.567 5.404 0.870 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.493 5.677 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.413 6.042 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.630 7.290 -0.346 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.019 5.884 -0.811 1.00 0.00 H new ATOM 220 N GLY A 814 -9.814 3.286 -0.360 1.00 0.00 N ATOM 221 CA GLY A 814 -9.911 1.903 -0.789 1.00 0.00 C ATOM 222 C GLY A 814 -9.570 1.726 -2.256 1.00 0.00 C ATOM 223 O GLY A 814 -9.804 0.664 -2.832 1.00 0.00 O ATOM 0 H GLY A 814 -8.901 3.717 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.240 1.291 -0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.923 1.540 -0.608 1.00 0.00 H new ATOM 227 N LYS A 815 -9.016 2.770 -2.863 1.00 0.00 N ATOM 228 CA LYS A 815 -8.642 2.727 -4.272 1.00 0.00 C ATOM 229 C LYS A 815 -7.712 1.550 -4.552 1.00 0.00 C ATOM 230 O LYS A 815 -7.255 0.875 -3.630 1.00 0.00 O ATOM 231 CB LYS A 815 -7.962 4.036 -4.681 1.00 0.00 C ATOM 232 CG LYS A 815 -8.896 5.234 -4.674 1.00 0.00 C ATOM 233 CD LYS A 815 -9.532 5.453 -6.036 1.00 0.00 C ATOM 234 CE LYS A 815 -10.889 4.773 -6.134 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.995 5.681 -5.721 1.00 0.00 N ATOM 0 H LYS A 815 -8.816 3.657 -2.401 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.551 2.598 -4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.130 4.230 -4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.540 3.920 -5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.676 5.084 -3.927 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.342 6.126 -4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.646 6.522 -6.218 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -8.873 5.066 -6.813 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -11.055 4.440 -7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.896 3.883 -5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.903 5.181 -5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.850 5.979 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -12.005 6.519 -6.337 1.00 0.00 H new ATOM 249 N ALA A 816 -7.436 1.311 -5.830 1.00 0.00 N ATOM 250 CA ALA A 816 -6.559 0.219 -6.230 1.00 0.00 C ATOM 251 C ALA A 816 -5.534 0.686 -7.258 1.00 0.00 C ATOM 252 O ALA A 816 -5.875 1.373 -8.221 1.00 0.00 O ATOM 253 CB ALA A 816 -7.376 -0.938 -6.785 1.00 0.00 C ATOM 0 H ALA A 816 -7.808 1.859 -6.606 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.019 -0.122 -5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.708 -1.747 -7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.065 -1.297 -6.020 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.942 -0.600 -7.653 1.00 0.00 H new ATOM 259 N PHE A 817 -4.277 0.310 -7.047 1.00 0.00 N ATOM 260 CA PHE A 817 -3.202 0.693 -7.955 1.00 0.00 C ATOM 261 C PHE A 817 -2.307 -0.502 -8.272 1.00 0.00 C ATOM 262 O PHE A 817 -1.888 -1.232 -7.373 1.00 0.00 O ATOM 263 CB PHE A 817 -2.368 1.822 -7.345 1.00 0.00 C ATOM 264 CG PHE A 817 -3.196 2.945 -6.788 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.733 2.861 -5.514 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.438 4.083 -7.539 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.495 3.892 -4.998 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.199 5.118 -7.029 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.729 5.022 -5.757 1.00 0.00 C ATOM 0 H PHE A 817 -3.978 -0.259 -6.255 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.652 1.044 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.743 1.413 -6.551 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.697 2.219 -8.106 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.554 1.979 -4.917 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.027 4.163 -8.535 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.907 3.814 -4.003 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.379 6.001 -7.624 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.325 5.829 -5.357 1.00 0.00 H new ATOM 279 N ILE A 818 -2.018 -0.693 -9.554 1.00 0.00 N ATOM 280 CA ILE A 818 -1.173 -1.798 -9.990 1.00 0.00 C ATOM 281 C ILE A 818 0.261 -1.618 -9.502 1.00 0.00 C ATOM 282 O ILE A 818 1.000 -2.590 -9.345 1.00 0.00 O ATOM 283 CB ILE A 818 -1.168 -1.933 -11.524 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.742 -0.614 -12.172 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.542 -2.355 -12.023 1.00 0.00 C ATOM 286 CD1 ILE A 818 -0.153 -0.783 -13.555 1.00 0.00 C ATOM 0 H ILE A 818 -2.356 -0.097 -10.309 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.592 -2.706 -9.556 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.449 -2.703 -11.804 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.606 0.048 -12.232 1.00 0.00 H new ATOM 0 HG13 ILE A 818 -0.009 -0.124 -11.531 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.522 -2.446 -13.109 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.810 -3.316 -11.583 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.280 -1.606 -11.735 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.126 0.192 -13.953 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.731 -1.419 -13.499 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.891 -1.245 -14.211 1.00 0.00 H new ATOM 298 N TRP A 819 0.646 -0.370 -9.264 1.00 0.00 N ATOM 299 CA TRP A 819 1.992 -0.063 -8.792 1.00 0.00 C ATOM 300 C TRP A 819 1.954 0.526 -7.386 1.00 0.00 C ATOM 301 O TRP A 819 1.037 1.270 -7.038 1.00 0.00 O ATOM 302 CB TRP A 819 2.680 0.912 -9.749 1.00 0.00 C ATOM 303 CG TRP A 819 3.342 0.236 -10.911 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.897 -0.870 -11.577 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.567 0.622 -11.542 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.773 -1.196 -12.585 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.805 -0.295 -12.585 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.486 1.653 -11.330 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.924 -0.210 -13.410 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.596 1.736 -12.149 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.807 0.810 -13.179 1.00 0.00 C ATOM 0 H TRP A 819 0.046 0.446 -9.390 1.00 0.00 H new ATOM 0 HA TRP A 819 2.561 -0.992 -8.761 1.00 0.00 H new ATOM 0 HB2 TRP A 819 1.944 1.623 -10.123 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.426 1.485 -9.198 1.00 0.00 H new ATOM 0 HD1 TRP A 819 1.990 -1.409 -11.346 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.671 -1.981 -13.228 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.331 2.373 -10.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.089 -0.924 -14.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.313 2.528 -11.992 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.684 0.903 -13.803 1.00 0.00 H new ATOM 322 N LYS A 820 2.957 0.190 -6.581 1.00 0.00 N ATOM 323 CA LYS A 820 3.040 0.686 -5.213 1.00 0.00 C ATOM 324 C LYS A 820 3.126 2.209 -5.191 1.00 0.00 C ATOM 325 O LYS A 820 2.263 2.881 -4.628 1.00 0.00 O ATOM 326 CB LYS A 820 4.255 0.086 -4.503 1.00 0.00 C ATOM 327 CG LYS A 820 4.516 0.684 -3.132 1.00 0.00 C ATOM 328 CD LYS A 820 3.402 0.345 -2.155 1.00 0.00 C ATOM 329 CE LYS A 820 3.497 1.182 -0.889 1.00 0.00 C ATOM 330 NZ LYS A 820 4.700 0.833 -0.083 1.00 0.00 N ATOM 0 H LYS A 820 3.724 -0.424 -6.853 1.00 0.00 H new ATOM 0 HA LYS A 820 2.134 0.383 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.110 -0.989 -4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.137 0.230 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.465 0.312 -2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.609 1.767 -3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.436 0.512 -2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.452 -0.713 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.531 2.239 -1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.601 1.033 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.729 1.425 0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.655 -0.169 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.557 0.999 -0.648 1.00 0.00 H new ATOM 344 N SER A 821 4.173 2.747 -5.809 1.00 0.00 N ATOM 345 CA SER A 821 4.373 4.190 -5.859 1.00 0.00 C ATOM 346 C SER A 821 3.042 4.918 -6.025 1.00 0.00 C ATOM 347 O SER A 821 2.715 5.822 -5.255 1.00 0.00 O ATOM 348 CB SER A 821 5.314 4.557 -7.008 1.00 0.00 C ATOM 349 OG SER A 821 6.568 3.910 -6.866 1.00 0.00 O ATOM 0 H SER A 821 4.896 2.205 -6.282 1.00 0.00 H new ATOM 0 HA SER A 821 4.823 4.502 -4.916 1.00 0.00 H new ATOM 0 HB2 SER A 821 4.861 4.274 -7.958 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.459 5.637 -7.033 1.00 0.00 H new ATOM 0 HG SER A 821 7.151 4.159 -7.613 1.00 0.00 H new ATOM 355 N LEU A 822 2.278 4.516 -7.035 1.00 0.00 N ATOM 356 CA LEU A 822 0.982 5.129 -7.304 1.00 0.00 C ATOM 357 C LEU A 822 0.167 5.265 -6.021 1.00 0.00 C ATOM 358 O LEU A 822 -0.487 6.284 -5.793 1.00 0.00 O ATOM 359 CB LEU A 822 0.206 4.299 -8.329 1.00 0.00 C ATOM 360 CG LEU A 822 0.898 4.077 -9.674 1.00 0.00 C ATOM 361 CD1 LEU A 822 -0.003 3.292 -10.614 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.293 5.408 -10.297 1.00 0.00 C ATOM 0 H LEU A 822 2.533 3.769 -7.681 1.00 0.00 H new ATOM 0 HA LEU A 822 1.156 6.126 -7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.011 3.325 -7.889 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.752 4.787 -8.512 1.00 0.00 H new ATOM 0 HG LEU A 822 1.804 3.496 -9.503 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.506 3.143 -11.566 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.235 2.323 -10.171 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.927 3.846 -10.779 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.784 5.230 -11.254 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.401 6.015 -10.454 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.977 5.933 -9.630 1.00 0.00 H new ATOM 374 N LEU A 823 0.212 4.233 -5.186 1.00 0.00 N ATOM 375 CA LEU A 823 -0.520 4.238 -3.924 1.00 0.00 C ATOM 376 C LEU A 823 0.080 5.247 -2.950 1.00 0.00 C ATOM 377 O LEU A 823 -0.641 5.898 -2.193 1.00 0.00 O ATOM 378 CB LEU A 823 -0.508 2.841 -3.300 1.00 0.00 C ATOM 379 CG LEU A 823 -0.988 2.750 -1.851 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.508 2.750 -1.791 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.427 1.504 -1.181 1.00 0.00 C ATOM 0 H LEU A 823 0.747 3.382 -5.360 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.550 4.529 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.131 2.187 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.509 2.451 -3.350 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.623 3.624 -1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.831 2.685 -0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.890 3.671 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.894 1.895 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.779 1.455 -0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.762 0.618 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.662 1.545 -1.191 1.00 0.00 H new ATOM 393 N ILE A 824 1.402 5.373 -2.977 1.00 0.00 N ATOM 394 CA ILE A 824 2.098 6.306 -2.099 1.00 0.00 C ATOM 395 C ILE A 824 1.712 7.748 -2.411 1.00 0.00 C ATOM 396 O ILE A 824 1.191 8.462 -1.555 1.00 0.00 O ATOM 397 CB ILE A 824 3.627 6.158 -2.218 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.064 4.767 -1.756 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.328 7.237 -1.406 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.441 4.374 -2.243 1.00 0.00 C ATOM 0 H ILE A 824 2.013 4.841 -3.597 1.00 0.00 H new ATOM 0 HA ILE A 824 1.796 6.064 -1.080 1.00 0.00 H new ATOM 0 HB ILE A 824 3.909 6.277 -3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 824 4.049 4.734 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.340 4.032 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.408 7.119 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.036 8.219 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 824 4.043 7.146 -0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.685 3.377 -1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.455 4.375 -3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.176 5.087 -1.870 1.00 0.00 H new ATOM 412 N VAL A 825 1.969 8.169 -3.645 1.00 0.00 N ATOM 413 CA VAL A 825 1.646 9.525 -4.073 1.00 0.00 C ATOM 414 C VAL A 825 0.150 9.796 -3.957 1.00 0.00 C ATOM 415 O VAL A 825 -0.298 10.934 -4.100 1.00 0.00 O ATOM 416 CB VAL A 825 2.091 9.776 -5.526 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.724 11.187 -5.961 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.585 9.535 -5.675 1.00 0.00 C ATOM 0 H VAL A 825 2.400 7.591 -4.366 1.00 0.00 H new ATOM 0 HA VAL A 825 2.187 10.203 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 825 1.567 9.074 -6.174 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.046 11.346 -6.990 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.644 11.319 -5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.218 11.908 -5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.882 9.717 -6.708 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.130 10.211 -5.016 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.816 8.504 -5.408 1.00 0.00 H new ATOM 428 N HIS A 826 -0.618 8.743 -3.695 1.00 0.00 N ATOM 429 CA HIS A 826 -2.064 8.868 -3.558 1.00 0.00 C ATOM 430 C HIS A 826 -2.459 9.031 -2.093 1.00 0.00 C ATOM 431 O HIS A 826 -2.995 10.065 -1.697 1.00 0.00 O ATOM 432 CB HIS A 826 -2.762 7.644 -4.153 1.00 0.00 C ATOM 433 CG HIS A 826 -4.213 7.548 -3.795 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.219 8.052 -4.592 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.825 7.001 -2.719 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.388 7.821 -4.020 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.176 7.183 -2.883 1.00 0.00 N ATOM 0 H HIS A 826 -0.263 7.795 -3.573 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.380 9.758 -4.103 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.665 7.673 -5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.252 6.743 -3.811 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.341 6.512 -1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.352 8.105 -4.415 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.899 6.875 -2.232 1.00 0.00 H new ATOM 445 N GLU A 827 -2.191 8.002 -1.295 1.00 0.00 N ATOM 446 CA GLU A 827 -2.521 8.032 0.125 1.00 0.00 C ATOM 447 C GLU A 827 -2.315 9.430 0.702 1.00 0.00 C ATOM 448 O GLU A 827 -3.100 9.893 1.529 1.00 0.00 O ATOM 449 CB GLU A 827 -1.665 7.021 0.891 1.00 0.00 C ATOM 450 CG GLU A 827 -2.031 5.574 0.606 1.00 0.00 C ATOM 451 CD GLU A 827 -1.209 4.593 1.419 1.00 0.00 C ATOM 452 OE1 GLU A 827 0.036 4.695 1.391 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.810 3.723 2.083 1.00 0.00 O ATOM 0 H GLU A 827 -1.747 7.138 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.572 7.764 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.617 7.179 0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.765 7.209 1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.089 5.422 0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.889 5.369 -0.455 1.00 0.00 H new ATOM 460 N ARG A 828 -1.252 10.095 0.260 1.00 0.00 N ATOM 461 CA ARG A 828 -0.941 11.438 0.733 1.00 0.00 C ATOM 462 C ARG A 828 -2.104 12.390 0.470 1.00 0.00 C ATOM 463 O ARG A 828 -2.500 13.162 1.344 1.00 0.00 O ATOM 464 CB ARG A 828 0.324 11.962 0.051 1.00 0.00 C ATOM 465 CG ARG A 828 0.236 11.980 -1.466 1.00 0.00 C ATOM 466 CD ARG A 828 1.495 12.561 -2.090 1.00 0.00 C ATOM 467 NE ARG A 828 2.666 11.726 -1.838 1.00 0.00 N ATOM 468 CZ ARG A 828 3.804 11.833 -2.515 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.923 12.734 -3.480 1.00 0.00 N ATOM 470 NH2 ARG A 828 4.826 11.037 -2.226 1.00 0.00 N ATOM 0 H ARG A 828 -0.592 9.725 -0.425 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.771 11.387 1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.526 12.972 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.170 11.344 0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.080 10.966 -1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.629 12.567 -1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.351 12.668 -3.165 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.670 13.560 -1.691 1.00 0.00 H new ATOM 0 HE ARG A 828 2.607 11.022 -1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.140 13.347 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.798 12.814 -3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 828 4.738 10.343 -1.484 1.00 0.00 H new ATOM 0 HH22 ARG A 828 5.700 11.119 -2.746 1.00 0.00 H new