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 10:sc= -0.43 USER MOD Set 1.2: A 813 CYS SG : rot -39:sc= -1.28 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -1.22 K(o=-2.9,f=-6) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.293 X(o=-0.29,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= -0.165 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.905 -3.637 -4.385 1.00 0.00 N ATOM 136 CA TYR A 808 -1.974 -2.493 -3.484 1.00 0.00 C ATOM 137 C TYR A 808 -3.343 -1.824 -3.559 1.00 0.00 C ATOM 138 O TYR A 808 -3.855 -1.552 -4.644 1.00 0.00 O ATOM 139 CB TYR A 808 -0.880 -1.480 -3.826 1.00 0.00 C ATOM 140 CG TYR A 808 0.480 -2.107 -4.036 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.345 -2.312 -2.968 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.901 -2.492 -5.303 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.588 -2.883 -3.156 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.142 -3.065 -5.500 1.00 0.00 C ATOM 145 CZ TYR A 808 2.982 -3.258 -4.423 1.00 0.00 C ATOM 146 OH TYR A 808 4.220 -3.828 -4.615 1.00 0.00 O ATOM 0 HA TYR A 808 -1.820 -2.854 -2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.165 -0.940 -4.729 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.812 -0.746 -3.023 1.00 0.00 H new ATOM 0 HD1 TYR A 808 1.040 -2.020 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.246 -2.340 -6.148 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.248 -3.035 -2.315 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.453 -3.360 -6.491 1.00 0.00 H new ATOM 0 HH TYR A 808 4.341 -4.035 -5.565 1.00 0.00 H new ATOM 156 N GLU A 809 -3.930 -1.560 -2.395 1.00 0.00 N ATOM 157 CA GLU A 809 -5.240 -0.923 -2.328 1.00 0.00 C ATOM 158 C GLU A 809 -5.319 0.035 -1.142 1.00 0.00 C ATOM 159 O GLU A 809 -5.339 -0.390 0.013 1.00 0.00 O ATOM 160 CB GLU A 809 -6.341 -1.979 -2.218 1.00 0.00 C ATOM 161 CG GLU A 809 -7.664 -1.545 -2.825 1.00 0.00 C ATOM 162 CD GLU A 809 -8.715 -2.637 -2.777 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.688 -3.443 -1.823 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.563 -2.687 -3.692 1.00 0.00 O ATOM 0 H GLU A 809 -3.519 -1.777 -1.487 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.385 -0.352 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.007 -2.892 -2.711 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.496 -2.222 -1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.033 -0.668 -2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.503 -1.246 -3.861 1.00 0.00 H new ATOM 171 N CYS A 810 -5.363 1.330 -1.438 1.00 0.00 N ATOM 172 CA CYS A 810 -5.438 2.349 -0.398 1.00 0.00 C ATOM 173 C CYS A 810 -6.306 1.878 0.765 1.00 0.00 C ATOM 174 O CYS A 810 -7.218 1.072 0.585 1.00 0.00 O ATOM 175 CB CYS A 810 -5.999 3.652 -0.972 1.00 0.00 C ATOM 176 SG CYS A 810 -5.744 5.106 0.096 1.00 0.00 S ATOM 0 H CYS A 810 -5.348 1.698 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.429 2.527 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.534 3.840 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.067 3.528 -1.150 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.939 4.795 1.068 1.00 0.00 H new ATOM 181 N ASN A 811 -6.015 2.386 1.958 1.00 0.00 N ATOM 182 CA ASN A 811 -6.768 2.017 3.151 1.00 0.00 C ATOM 183 C ASN A 811 -7.772 3.105 3.519 1.00 0.00 C ATOM 184 O ASN A 811 -8.838 2.821 4.063 1.00 0.00 O ATOM 185 CB ASN A 811 -5.817 1.767 4.323 1.00 0.00 C ATOM 186 CG ASN A 811 -6.464 0.957 5.430 1.00 0.00 C ATOM 187 OD1 ASN A 811 -6.199 -0.236 5.578 1.00 0.00 O ATOM 188 ND2 ASN A 811 -7.319 1.604 6.213 1.00 0.00 N ATOM 0 H ASN A 811 -5.263 3.055 2.124 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.316 1.100 2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.931 1.243 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.481 2.723 4.725 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.786 1.112 6.974 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -7.508 2.593 6.053 1.00 0.00 H new ATOM 195 N GLU A 812 -7.422 4.352 3.217 1.00 0.00 N ATOM 196 CA GLU A 812 -8.293 5.482 3.517 1.00 0.00 C ATOM 197 C GLU A 812 -9.596 5.390 2.728 1.00 0.00 C ATOM 198 O GLU A 812 -10.683 5.349 3.306 1.00 0.00 O ATOM 199 CB GLU A 812 -7.583 6.800 3.197 1.00 0.00 C ATOM 200 CG GLU A 812 -8.131 7.989 3.969 1.00 0.00 C ATOM 201 CD GLU A 812 -9.644 8.073 3.915 1.00 0.00 C ATOM 202 OE1 GLU A 812 -10.209 7.894 2.816 1.00 0.00 O ATOM 203 OE2 GLU A 812 -10.262 8.318 4.972 1.00 0.00 O ATOM 0 H GLU A 812 -6.543 4.604 2.766 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.530 5.453 4.581 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.521 6.693 3.416 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.669 7.000 2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.812 7.921 5.009 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -7.705 8.907 3.565 1.00 0.00 H new ATOM 210 N CYS A 813 -9.479 5.357 1.405 1.00 0.00 N ATOM 211 CA CYS A 813 -10.646 5.270 0.536 1.00 0.00 C ATOM 212 C CYS A 813 -10.862 3.838 0.057 1.00 0.00 C ATOM 213 O CYS A 813 -11.970 3.308 0.131 1.00 0.00 O ATOM 214 CB CYS A 813 -10.483 6.202 -0.667 1.00 0.00 C ATOM 215 SG CYS A 813 -8.944 5.941 -1.606 1.00 0.00 S ATOM 0 H CYS A 813 -8.587 5.389 0.911 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.519 5.578 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.332 6.066 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.514 7.235 -0.320 1.00 0.00 H new ATOM 0 HG CYS A 813 -7.967 5.707 -0.781 1.00 0.00 H new ATOM 220 N GLY A 814 -9.795 3.216 -0.434 1.00 0.00 N ATOM 221 CA GLY A 814 -9.888 1.850 -0.917 1.00 0.00 C ATOM 222 C GLY A 814 -9.526 1.729 -2.384 1.00 0.00 C ATOM 223 O GLY A 814 -9.810 0.713 -3.019 1.00 0.00 O ATOM 0 H GLY A 814 -8.867 3.633 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.227 1.214 -0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.903 1.482 -0.765 1.00 0.00 H new ATOM 227 N LYS A 815 -8.898 2.767 -2.925 1.00 0.00 N ATOM 228 CA LYS A 815 -8.496 2.774 -4.326 1.00 0.00 C ATOM 229 C LYS A 815 -7.587 1.589 -4.637 1.00 0.00 C ATOM 230 O LYS A 815 -7.123 0.896 -3.732 1.00 0.00 O ATOM 231 CB LYS A 815 -7.780 4.083 -4.667 1.00 0.00 C ATOM 232 CG LYS A 815 -8.710 5.280 -4.754 1.00 0.00 C ATOM 233 CD LYS A 815 -9.328 5.407 -6.136 1.00 0.00 C ATOM 234 CE LYS A 815 -10.557 6.303 -6.117 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.784 5.554 -5.730 1.00 0.00 N ATOM 0 H LYS A 815 -8.656 3.616 -2.413 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.395 2.690 -4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.019 4.279 -3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.261 3.966 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.500 5.183 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.157 6.189 -4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.591 5.813 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.603 4.419 -6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.397 7.124 -5.418 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.698 6.747 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.599 6.200 -5.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.951 4.786 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.660 5.152 -4.779 1.00 0.00 H new ATOM 249 N ALA A 816 -7.335 1.363 -5.923 1.00 0.00 N ATOM 250 CA ALA A 816 -6.479 0.265 -6.352 1.00 0.00 C ATOM 251 C ALA A 816 -5.437 0.742 -7.358 1.00 0.00 C ATOM 252 O ALA A 816 -5.733 1.551 -8.237 1.00 0.00 O ATOM 253 CB ALA A 816 -7.317 -0.856 -6.949 1.00 0.00 C ATOM 0 H ALA A 816 -7.712 1.926 -6.685 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.953 -0.116 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.664 -1.670 -7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.019 -1.224 -6.200 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.869 -0.479 -7.810 1.00 0.00 H new ATOM 259 N PHE A 817 -4.215 0.236 -7.223 1.00 0.00 N ATOM 260 CA PHE A 817 -3.128 0.612 -8.119 1.00 0.00 C ATOM 261 C PHE A 817 -2.185 -0.564 -8.353 1.00 0.00 C ATOM 262 O PHE A 817 -1.702 -1.184 -7.406 1.00 0.00 O ATOM 263 CB PHE A 817 -2.351 1.798 -7.543 1.00 0.00 C ATOM 264 CG PHE A 817 -3.232 2.907 -7.043 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.734 2.882 -5.752 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.558 3.974 -7.865 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.545 3.901 -5.289 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.368 4.996 -7.407 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.863 4.959 -6.119 1.00 0.00 C ATOM 0 H PHE A 817 -3.953 -0.436 -6.501 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.562 0.902 -9.076 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.723 1.447 -6.724 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.684 2.192 -8.310 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.489 2.057 -5.100 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.175 4.007 -8.874 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.929 3.870 -4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.614 5.823 -8.057 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.498 5.756 -5.761 1.00 0.00 H new ATOM 279 N ILE A 818 -1.928 -0.865 -9.622 1.00 0.00 N ATOM 280 CA ILE A 818 -1.042 -1.965 -9.981 1.00 0.00 C ATOM 281 C ILE A 818 0.348 -1.768 -9.388 1.00 0.00 C ATOM 282 O ILE A 818 1.071 -2.733 -9.141 1.00 0.00 O ATOM 283 CB ILE A 818 -0.920 -2.114 -11.509 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.461 -0.796 -12.136 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.248 -2.557 -12.106 1.00 0.00 C ATOM 286 CD1 ILE A 818 -0.043 -0.929 -13.584 1.00 0.00 C ATOM 0 H ILE A 818 -2.321 -0.362 -10.418 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.484 -2.873 -9.570 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.174 -2.878 -11.727 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.269 -0.068 -12.065 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.375 -0.401 -11.560 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.146 -2.658 -13.186 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.537 -3.517 -11.678 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.014 -1.814 -11.882 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.270 0.044 -13.963 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.786 -1.632 -13.660 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.884 -1.295 -14.173 1.00 0.00 H new ATOM 298 N TRP A 819 0.716 -0.512 -9.161 1.00 0.00 N ATOM 299 CA TRP A 819 2.020 -0.188 -8.594 1.00 0.00 C ATOM 300 C TRP A 819 1.873 0.444 -7.215 1.00 0.00 C ATOM 301 O TRP A 819 0.908 1.160 -6.948 1.00 0.00 O ATOM 302 CB TRP A 819 2.782 0.759 -9.524 1.00 0.00 C ATOM 303 CG TRP A 819 3.382 0.070 -10.712 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.908 -1.048 -11.336 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.568 0.453 -11.416 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.728 -1.383 -12.387 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.753 -0.477 -12.457 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.490 1.493 -11.270 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.823 -0.398 -13.344 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.552 1.570 -12.151 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.711 0.630 -13.178 1.00 0.00 C ATOM 0 H TRP A 819 0.130 0.298 -9.361 1.00 0.00 H new ATOM 0 HA TRP A 819 2.583 -1.115 -8.489 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.105 1.540 -9.870 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.574 1.251 -8.960 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.020 -1.589 -11.046 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.595 -2.177 -13.013 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.375 2.223 -10.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 5.948 -1.122 -14.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.272 2.368 -12.046 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.551 0.718 -13.852 1.00 0.00 H new ATOM 322 N LYS A 820 2.835 0.174 -6.339 1.00 0.00 N ATOM 323 CA LYS A 820 2.814 0.717 -4.986 1.00 0.00 C ATOM 324 C LYS A 820 3.005 2.230 -5.004 1.00 0.00 C ATOM 325 O LYS A 820 2.213 2.973 -4.425 1.00 0.00 O ATOM 326 CB LYS A 820 3.906 0.064 -4.135 1.00 0.00 C ATOM 327 CG LYS A 820 4.051 0.681 -2.755 1.00 0.00 C ATOM 328 CD LYS A 820 2.852 0.370 -1.876 1.00 0.00 C ATOM 329 CE LYS A 820 3.049 0.890 -0.460 1.00 0.00 C ATOM 330 NZ LYS A 820 3.786 -0.085 0.391 1.00 0.00 N ATOM 0 H LYS A 820 3.640 -0.418 -6.542 1.00 0.00 H new ATOM 0 HA LYS A 820 1.840 0.497 -4.548 1.00 0.00 H new ATOM 0 HB2 LYS A 820 3.685 -0.998 -4.028 1.00 0.00 H new ATOM 0 HB3 LYS A 820 4.858 0.140 -4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 820 4.958 0.305 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.164 1.761 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 820 1.957 0.818 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.689 -0.707 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.597 1.832 -0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.078 1.102 -0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.900 0.306 1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 3.251 -0.975 0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 4.723 -0.268 -0.022 1.00 0.00 H new ATOM 344 N SER A 821 4.061 2.681 -5.674 1.00 0.00 N ATOM 345 CA SER A 821 4.358 4.106 -5.766 1.00 0.00 C ATOM 346 C SER A 821 3.082 4.913 -5.984 1.00 0.00 C ATOM 347 O SER A 821 2.826 5.893 -5.283 1.00 0.00 O ATOM 348 CB SER A 821 5.344 4.371 -6.905 1.00 0.00 C ATOM 349 OG SER A 821 4.779 4.027 -8.158 1.00 0.00 O ATOM 0 H SER A 821 4.725 2.080 -6.161 1.00 0.00 H new ATOM 0 HA SER A 821 4.810 4.420 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.628 5.423 -6.907 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.255 3.795 -6.743 1.00 0.00 H new ATOM 0 HG SER A 821 5.428 4.207 -8.870 1.00 0.00 H new ATOM 355 N LEU A 822 2.284 4.494 -6.960 1.00 0.00 N ATOM 356 CA LEU A 822 1.034 5.177 -7.273 1.00 0.00 C ATOM 357 C LEU A 822 0.196 5.381 -6.014 1.00 0.00 C ATOM 358 O LEU A 822 -0.394 6.444 -5.813 1.00 0.00 O ATOM 359 CB LEU A 822 0.237 4.378 -8.305 1.00 0.00 C ATOM 360 CG LEU A 822 0.973 4.035 -9.601 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.077 3.225 -10.525 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.452 5.302 -10.294 1.00 0.00 C ATOM 0 H LEU A 822 2.481 3.684 -7.548 1.00 0.00 H new ATOM 0 HA LEU A 822 1.277 6.155 -7.689 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.092 3.448 -7.840 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.660 4.943 -8.558 1.00 0.00 H new ATOM 0 HG LEU A 822 1.845 3.430 -9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.617 2.990 -11.442 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.215 2.300 -10.029 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.814 3.804 -10.767 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.973 5.038 -11.214 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.596 5.933 -10.530 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.131 5.843 -9.635 1.00 0.00 H new ATOM 374 N LEU A 823 0.148 4.357 -5.169 1.00 0.00 N ATOM 375 CA LEU A 823 -0.616 4.425 -3.928 1.00 0.00 C ATOM 376 C LEU A 823 -0.019 5.456 -2.976 1.00 0.00 C ATOM 377 O LEU A 823 -0.743 6.139 -2.252 1.00 0.00 O ATOM 378 CB LEU A 823 -0.652 3.052 -3.254 1.00 0.00 C ATOM 379 CG LEU A 823 -1.131 3.030 -1.802 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.611 3.368 -1.723 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.857 1.673 -1.171 1.00 0.00 C ATOM 0 H LEU A 823 0.629 3.470 -5.320 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.633 4.731 -4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.299 2.399 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.350 2.624 -3.292 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.577 3.786 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.934 3.347 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.780 4.363 -2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.182 2.637 -2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.204 1.675 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.384 0.899 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.214 1.471 -1.193 1.00 0.00 H new ATOM 393 N ILE A 824 1.306 5.565 -2.985 1.00 0.00 N ATOM 394 CA ILE A 824 1.999 6.515 -2.125 1.00 0.00 C ATOM 395 C ILE A 824 1.646 7.952 -2.496 1.00 0.00 C ATOM 396 O ILE A 824 1.159 8.718 -1.664 1.00 0.00 O ATOM 397 CB ILE A 824 3.527 6.337 -2.205 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.923 4.931 -1.750 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.228 7.391 -1.361 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.251 4.468 -2.305 1.00 0.00 C ATOM 0 H ILE A 824 1.920 5.007 -3.578 1.00 0.00 H new ATOM 0 HA ILE A 824 1.671 6.314 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 824 3.839 6.464 -3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.966 4.909 -0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.147 4.228 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.307 7.252 -1.428 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.967 8.384 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.913 7.294 -0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.467 3.464 -1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.206 4.457 -3.394 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.038 5.149 -1.981 1.00 0.00 H new ATOM 412 N VAL A 825 1.893 8.311 -3.752 1.00 0.00 N ATOM 413 CA VAL A 825 1.599 9.654 -4.235 1.00 0.00 C ATOM 414 C VAL A 825 0.103 9.944 -4.175 1.00 0.00 C ATOM 415 O VAL A 825 -0.328 11.081 -4.372 1.00 0.00 O ATOM 416 CB VAL A 825 2.091 9.851 -5.681 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.938 11.304 -6.104 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.537 9.398 -5.817 1.00 0.00 C ATOM 0 H VAL A 825 2.296 7.690 -4.453 1.00 0.00 H new ATOM 0 HA VAL A 825 2.128 10.348 -3.582 1.00 0.00 H new ATOM 0 HB VAL A 825 1.478 9.239 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.291 11.424 -7.128 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.888 11.591 -6.046 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.525 11.940 -5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.869 9.544 -6.845 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.166 9.983 -5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.613 8.342 -5.558 1.00 0.00 H new ATOM 428 N HIS A 826 -0.684 8.909 -3.902 1.00 0.00 N ATOM 429 CA HIS A 826 -2.133 9.053 -3.815 1.00 0.00 C ATOM 430 C HIS A 826 -2.570 9.296 -2.373 1.00 0.00 C ATOM 431 O HIS A 826 -3.213 10.300 -2.072 1.00 0.00 O ATOM 432 CB HIS A 826 -2.825 7.805 -4.365 1.00 0.00 C ATOM 433 CG HIS A 826 -4.201 7.591 -3.816 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.334 8.126 -4.393 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.625 6.894 -2.736 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.394 7.769 -3.690 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.991 7.020 -2.680 1.00 0.00 N ATOM 0 H HIS A 826 -0.343 7.962 -3.737 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.424 9.915 -4.415 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.884 7.881 -5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.213 6.932 -4.140 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.004 6.341 -2.046 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.416 8.043 -3.905 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.596 6.603 -1.973 1.00 0.00 H new ATOM 445 N GLU A 827 -2.215 8.370 -1.488 1.00 0.00 N ATOM 446 CA GLU A 827 -2.572 8.484 -0.079 1.00 0.00 C ATOM 447 C GLU A 827 -2.340 9.905 0.428 1.00 0.00 C ATOM 448 O GLU A 827 -3.182 10.473 1.122 1.00 0.00 O ATOM 449 CB GLU A 827 -1.761 7.493 0.758 1.00 0.00 C ATOM 450 CG GLU A 827 -2.167 6.044 0.548 1.00 0.00 C ATOM 451 CD GLU A 827 -1.902 5.182 1.767 1.00 0.00 C ATOM 452 OE1 GLU A 827 -2.358 5.557 2.868 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.241 4.133 1.621 1.00 0.00 O ATOM 0 H GLU A 827 -1.681 7.533 -1.722 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.632 8.250 0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.704 7.604 0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.873 7.744 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.227 6.000 0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.623 5.638 -0.305 1.00 0.00 H new ATOM 460 N ARG A 828 -1.190 10.471 0.075 1.00 0.00 N ATOM 461 CA ARG A 828 -0.845 11.824 0.495 1.00 0.00 C ATOM 462 C ARG A 828 -2.037 12.764 0.336 1.00 0.00 C ATOM 463 O ARG A 828 -2.256 13.652 1.160 1.00 0.00 O ATOM 464 CB ARG A 828 0.341 12.346 -0.318 1.00 0.00 C ATOM 465 CG ARG A 828 -0.040 12.843 -1.703 1.00 0.00 C ATOM 466 CD ARG A 828 1.142 13.486 -2.409 1.00 0.00 C ATOM 467 NE ARG A 828 1.232 14.918 -2.134 1.00 0.00 N ATOM 468 CZ ARG A 828 0.321 15.800 -2.531 1.00 0.00 C ATOM 469 NH1 ARG A 828 -0.742 15.400 -3.215 1.00 0.00 N ATOM 470 NH2 ARG A 828 0.472 17.087 -2.242 1.00 0.00 N ATOM 0 H ARG A 828 -0.482 10.014 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.569 11.791 1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.818 13.158 0.231 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.080 11.551 -0.417 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.412 12.010 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.853 13.565 -1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.063 12.997 -2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.052 13.328 -3.484 1.00 0.00 H new ATOM 0 HE ARG A 828 2.037 15.259 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG A 828 -0.863 14.412 -3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 828 -1.439 16.080 -3.518 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.288 17.399 -1.715 1.00 0.00 H new ATOM 0 HH22 ARG A 828 -0.228 17.764 -2.547 1.00 0.00 H new