USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 15 CYS SG : rot 110:sc= -1.26! USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.46 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.38! K(o=-18!,f=-20) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.77 K(o=-18,f=-19!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.66! C(o=-18!,f=-19!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0717 (180deg=-0.441) USER MOD Single : A 16 GLN : amide:sc= 0.422 X(o=0.42,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.72! C(o=-3.7!,f=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.24) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.676 -10.607 -4.078 1.00 0.00 N ATOM 125 CA PRO A 12 -9.471 -10.202 -2.915 1.00 0.00 C ATOM 126 C PRO A 12 -9.219 -8.752 -2.517 1.00 0.00 C ATOM 127 O PRO A 12 -10.149 -8.023 -2.169 1.00 0.00 O ATOM 128 CB PRO A 12 -8.993 -11.150 -1.812 1.00 0.00 C ATOM 129 CG PRO A 12 -7.614 -11.540 -2.219 1.00 0.00 C ATOM 130 CD PRO A 12 -7.619 -11.568 -3.723 1.00 0.00 C ATOM 0 HA PRO A 12 -10.541 -10.260 -3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.994 -10.658 -0.839 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.643 -12.021 -1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.880 -10.827 -1.844 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.348 -12.515 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.653 -11.273 -4.134 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.837 -12.565 -4.106 1.00 0.00 H new ATOM 138 N TYR A 13 -7.958 -8.339 -2.571 1.00 0.00 N ATOM 139 CA TYR A 13 -7.584 -6.975 -2.214 1.00 0.00 C ATOM 140 C TYR A 13 -7.529 -6.084 -3.451 1.00 0.00 C ATOM 141 O TYR A 13 -6.970 -6.464 -4.480 1.00 0.00 O ATOM 142 CB TYR A 13 -6.230 -6.965 -1.503 1.00 0.00 C ATOM 143 CG TYR A 13 -5.966 -8.209 -0.685 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.004 -8.883 -0.054 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.678 -8.711 -0.544 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.767 -10.019 0.695 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.432 -9.847 0.202 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.479 -10.498 0.820 1.00 0.00 C ATOM 149 OH TYR A 13 -5.239 -11.630 1.564 1.00 0.00 O ATOM 0 H TYR A 13 -7.177 -8.929 -2.859 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.344 -6.581 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.440 -6.854 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.178 -6.093 -0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.014 -8.512 -0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.855 -8.204 -1.026 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.586 -10.530 1.180 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.425 -10.224 0.301 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.280 -11.834 1.550 1.00 0.00 H new ATOM 159 N LYS A 14 -8.112 -4.895 -3.342 1.00 0.00 N ATOM 160 CA LYS A 14 -8.128 -3.946 -4.449 1.00 0.00 C ATOM 161 C LYS A 14 -8.150 -2.511 -3.935 1.00 0.00 C ATOM 162 O LYS A 14 -9.002 -2.143 -3.125 1.00 0.00 O ATOM 163 CB LYS A 14 -9.344 -4.197 -5.344 1.00 0.00 C ATOM 164 CG LYS A 14 -9.530 -3.147 -6.425 1.00 0.00 C ATOM 165 CD LYS A 14 -10.991 -3.003 -6.818 1.00 0.00 C ATOM 166 CE LYS A 14 -11.139 -2.562 -8.266 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.672 -3.610 -9.215 1.00 0.00 N ATOM 0 H LYS A 14 -8.580 -4.565 -2.498 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.218 -4.090 -5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.244 -5.176 -5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.240 -4.231 -4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.151 -2.188 -6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.942 -3.418 -7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.503 -3.954 -6.672 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.475 -2.277 -6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.184 -2.327 -8.469 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.570 -1.647 -8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.137 -3.477 -10.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.641 -3.536 -9.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.911 -4.550 -8.839 1.00 0.00 H new ATOM 181 N CYS A 15 -7.209 -1.702 -4.411 1.00 0.00 N ATOM 182 CA CYS A 15 -7.120 -0.306 -4.000 1.00 0.00 C ATOM 183 C CYS A 15 -8.444 0.414 -4.233 1.00 0.00 C ATOM 184 O CYS A 15 -9.347 -0.118 -4.878 1.00 0.00 O ATOM 185 CB CYS A 15 -6.000 0.402 -4.766 1.00 0.00 C ATOM 186 SG CYS A 15 -5.146 1.694 -3.808 1.00 0.00 S ATOM 0 H CYS A 15 -6.497 -1.990 -5.082 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.895 -0.280 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.269 -0.340 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.418 0.850 -5.668 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.940 1.299 -3.525 1.00 0.00 H new ATOM 191 N GLN A 16 -8.552 1.628 -3.702 1.00 0.00 N ATOM 192 CA GLN A 16 -9.766 2.422 -3.852 1.00 0.00 C ATOM 193 C GLN A 16 -9.476 3.730 -4.579 1.00 0.00 C ATOM 194 O GLN A 16 -10.314 4.237 -5.325 1.00 0.00 O ATOM 195 CB GLN A 16 -10.383 2.712 -2.482 1.00 0.00 C ATOM 196 CG GLN A 16 -10.544 1.475 -1.613 1.00 0.00 C ATOM 197 CD GLN A 16 -11.739 0.633 -2.011 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.887 1.017 -1.785 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.476 -0.524 -2.609 1.00 0.00 N ATOM 0 H GLN A 16 -7.814 2.083 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.474 1.847 -4.448 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.759 3.436 -1.958 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.359 3.176 -2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.640 0.870 -1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.649 1.779 -0.571 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.509 -0.803 -2.777 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.241 -1.133 -2.900 1.00 0.00 H new ATOM 208 N VAL A 17 -8.283 4.273 -4.357 1.00 0.00 N ATOM 209 CA VAL A 17 -7.881 5.522 -4.991 1.00 0.00 C ATOM 210 C VAL A 17 -7.662 5.333 -6.488 1.00 0.00 C ATOM 211 O VAL A 17 -8.070 6.167 -7.297 1.00 0.00 O ATOM 212 CB VAL A 17 -6.592 6.082 -4.362 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.840 6.506 -2.922 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.472 5.055 -4.438 1.00 0.00 C ATOM 0 H VAL A 17 -7.578 3.867 -3.742 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.692 6.232 -4.832 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.286 6.962 -4.927 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.918 6.899 -2.494 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.609 7.278 -2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.171 5.645 -2.341 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.569 5.468 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.767 4.155 -3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.277 4.806 -5.481 1.00 0.00 H new ATOM 224 N CYS A 18 -7.015 4.230 -6.851 1.00 0.00 N ATOM 225 CA CYS A 18 -6.741 3.929 -8.251 1.00 0.00 C ATOM 226 C CYS A 18 -7.521 2.699 -8.705 1.00 0.00 C ATOM 227 O CYS A 18 -7.904 2.589 -9.869 1.00 0.00 O ATOM 228 CB CYS A 18 -5.243 3.704 -8.461 1.00 0.00 C ATOM 229 SG CYS A 18 -4.575 2.261 -7.571 1.00 0.00 S ATOM 0 H CYS A 18 -6.671 3.530 -6.194 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.061 4.781 -8.850 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.051 3.581 -9.527 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.704 4.596 -8.141 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.919 2.326 -6.319 1.00 0.00 H new ATOM 234 N GLY A 19 -7.753 1.775 -7.777 1.00 0.00 N ATOM 235 CA GLY A 19 -8.485 0.565 -8.102 1.00 0.00 C ATOM 236 C GLY A 19 -7.569 -0.602 -8.411 1.00 0.00 C ATOM 237 O GLY A 19 -7.972 -1.559 -9.072 1.00 0.00 O ATOM 0 H GLY A 19 -7.447 1.843 -6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.134 0.302 -7.267 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.130 0.754 -8.960 1.00 0.00 H new ATOM 241 N LYS A 20 -6.332 -0.523 -7.934 1.00 0.00 N ATOM 242 CA LYS A 20 -5.354 -1.580 -8.164 1.00 0.00 C ATOM 243 C LYS A 20 -5.791 -2.880 -7.495 1.00 0.00 C ATOM 244 O LYS A 20 -6.842 -2.937 -6.856 1.00 0.00 O ATOM 245 CB LYS A 20 -3.982 -1.158 -7.634 1.00 0.00 C ATOM 246 CG LYS A 20 -3.124 -0.446 -8.665 1.00 0.00 C ATOM 247 CD LYS A 20 -2.359 -1.433 -9.531 1.00 0.00 C ATOM 248 CE LYS A 20 -1.034 -0.852 -9.999 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.626 -1.398 -11.324 1.00 0.00 N ATOM 0 H LYS A 20 -5.982 0.263 -7.385 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.285 -1.750 -9.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.120 -0.503 -6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.451 -2.042 -7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.756 0.180 -9.296 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.422 0.217 -8.160 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.178 -2.349 -8.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.964 -1.705 -10.396 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.116 0.233 -10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.261 -1.071 -9.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.282 -0.978 -11.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.523 -2.431 -11.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.351 -1.167 -12.033 1.00 0.00 H new ATOM 263 N ALA A 21 -4.978 -3.920 -7.646 1.00 0.00 N ATOM 264 CA ALA A 21 -5.280 -5.218 -7.054 1.00 0.00 C ATOM 265 C ALA A 21 -4.002 -5.988 -6.739 1.00 0.00 C ATOM 266 O ALA A 21 -3.051 -5.978 -7.520 1.00 0.00 O ATOM 267 CB ALA A 21 -6.171 -6.028 -7.983 1.00 0.00 C ATOM 0 H ALA A 21 -4.105 -3.889 -8.173 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.811 -5.048 -6.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.388 -6.994 -7.528 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.103 -5.490 -8.154 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.661 -6.181 -8.934 1.00 0.00 H new ATOM 273 N PHE A 22 -3.987 -6.654 -5.589 1.00 0.00 N ATOM 274 CA PHE A 22 -2.824 -7.428 -5.169 1.00 0.00 C ATOM 275 C PHE A 22 -3.247 -8.644 -4.350 1.00 0.00 C ATOM 276 O PHE A 22 -3.658 -8.516 -3.197 1.00 0.00 O ATOM 277 CB PHE A 22 -1.871 -6.554 -4.351 1.00 0.00 C ATOM 278 CG PHE A 22 -1.761 -5.146 -4.862 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.847 -4.287 -4.803 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.572 -4.682 -5.401 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.748 -2.991 -5.273 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.468 -3.386 -5.872 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.557 -2.540 -5.807 1.00 0.00 C ATOM 0 H PHE A 22 -4.767 -6.673 -4.931 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.308 -7.776 -6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.211 -6.531 -3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.881 -7.011 -4.352 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.781 -4.634 -4.385 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.283 -5.340 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.602 -2.331 -5.223 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.464 -3.036 -6.290 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.478 -1.527 -6.173 1.00 0.00 H new ATOM 293 N ARG A 23 -3.145 -9.823 -4.956 1.00 0.00 N ATOM 294 CA ARG A 23 -3.518 -11.062 -4.284 1.00 0.00 C ATOM 295 C ARG A 23 -2.907 -11.129 -2.888 1.00 0.00 C ATOM 296 O ARG A 23 -3.368 -11.884 -2.032 1.00 0.00 O ATOM 297 CB ARG A 23 -3.068 -12.269 -5.108 1.00 0.00 C ATOM 298 CG ARG A 23 -1.749 -12.055 -5.832 1.00 0.00 C ATOM 299 CD ARG A 23 -0.993 -13.362 -6.013 1.00 0.00 C ATOM 300 NE ARG A 23 -1.365 -14.042 -7.251 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.701 -15.080 -7.747 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.362 -15.556 -7.113 1.00 0.00 N ATOM 303 NH2 ARG A 23 -1.101 -15.646 -8.878 1.00 0.00 N ATOM 0 H ARG A 23 -2.807 -9.946 -5.911 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.604 -11.081 -4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.976 -13.133 -4.450 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.840 -12.507 -5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.937 -11.604 -6.807 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.134 -11.353 -5.269 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.079 -13.163 -6.016 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.193 -14.017 -5.165 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.179 -13.701 -7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.672 -15.125 -6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.870 -16.353 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.919 -15.284 -9.368 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.590 -16.443 -9.258 1.00 0.00 H new ATOM 317 N VAL A 24 -1.865 -10.334 -2.664 1.00 0.00 N ATOM 318 CA VAL A 24 -1.190 -10.302 -1.372 1.00 0.00 C ATOM 319 C VAL A 24 -1.413 -8.968 -0.668 1.00 0.00 C ATOM 320 O VAL A 24 -1.653 -7.947 -1.313 1.00 0.00 O ATOM 321 CB VAL A 24 0.324 -10.544 -1.523 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.586 -11.759 -2.399 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.005 -9.309 -2.093 1.00 0.00 C ATOM 0 H VAL A 24 -1.470 -9.703 -3.361 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.620 -11.103 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 24 0.744 -10.741 -0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.661 -11.914 -2.494 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.131 -12.640 -1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.154 -11.596 -3.386 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.074 -9.497 -2.193 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.583 -9.080 -3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.846 -8.464 -1.423 1.00 0.00 H new ATOM 333 N SER A 25 -1.332 -8.985 0.658 1.00 0.00 N ATOM 334 CA SER A 25 -1.529 -7.777 1.451 1.00 0.00 C ATOM 335 C SER A 25 -0.261 -6.928 1.470 1.00 0.00 C ATOM 336 O SER A 25 -0.320 -5.702 1.369 1.00 0.00 O ATOM 337 CB SER A 25 -1.935 -8.140 2.881 1.00 0.00 C ATOM 338 OG SER A 25 -1.955 -6.992 3.712 1.00 0.00 O ATOM 0 H SER A 25 -1.131 -9.821 1.206 1.00 0.00 H new ATOM 0 HA SER A 25 -2.328 -7.196 0.991 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.920 -8.606 2.876 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.238 -8.874 3.285 1.00 0.00 H new ATOM 0 HG SER A 25 -2.219 -7.250 4.620 1.00 0.00 H new ATOM 344 N SER A 26 0.884 -7.589 1.601 1.00 0.00 N ATOM 345 CA SER A 26 2.167 -6.896 1.637 1.00 0.00 C ATOM 346 C SER A 26 2.319 -5.969 0.434 1.00 0.00 C ATOM 347 O SER A 26 2.447 -4.754 0.585 1.00 0.00 O ATOM 348 CB SER A 26 3.316 -7.906 1.665 1.00 0.00 C ATOM 349 OG SER A 26 3.129 -8.862 2.694 1.00 0.00 O ATOM 0 H SER A 26 0.950 -8.603 1.684 1.00 0.00 H new ATOM 0 HA SER A 26 2.200 -6.293 2.544 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.383 -8.412 0.702 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.260 -7.383 1.817 1.00 0.00 H new ATOM 0 HG SER A 26 3.875 -9.497 2.690 1.00 0.00 H new ATOM 355 N HIS A 27 2.302 -6.553 -0.760 1.00 0.00 N ATOM 356 CA HIS A 27 2.437 -5.781 -1.990 1.00 0.00 C ATOM 357 C HIS A 27 1.498 -4.579 -1.983 1.00 0.00 C ATOM 358 O HIS A 27 1.937 -3.433 -2.095 1.00 0.00 O ATOM 359 CB HIS A 27 2.147 -6.662 -3.205 1.00 0.00 C ATOM 360 CG HIS A 27 3.159 -7.747 -3.413 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.186 -8.544 -4.538 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.185 -8.162 -2.634 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.184 -9.405 -4.440 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.806 -9.194 -3.294 1.00 0.00 N ATOM 0 H HIS A 27 2.196 -7.558 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 27 3.463 -5.418 -2.051 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.161 -7.113 -3.090 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.109 -6.036 -4.097 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.464 -7.757 -1.672 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.446 -10.154 -5.173 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.616 -9.713 -2.954 1.00 0.00 H new ATOM 372 N LEU A 28 0.203 -4.847 -1.851 1.00 0.00 N ATOM 373 CA LEU A 28 -0.799 -3.787 -1.830 1.00 0.00 C ATOM 374 C LEU A 28 -0.357 -2.637 -0.930 1.00 0.00 C ATOM 375 O LEU A 28 -0.549 -1.467 -1.261 1.00 0.00 O ATOM 376 CB LEU A 28 -2.143 -4.339 -1.349 1.00 0.00 C ATOM 377 CG LEU A 28 -3.193 -3.299 -0.957 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.405 -2.302 -2.086 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.505 -3.978 -0.591 1.00 0.00 C ATOM 0 H LEU A 28 -0.177 -5.789 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.911 -3.406 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.559 -4.967 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.962 -4.985 -0.490 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.831 -2.757 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.156 -1.570 -1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.466 -1.792 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.745 -2.829 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.241 -3.223 -0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.872 -4.546 -1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.344 -4.652 0.250 1.00 0.00 H new ATOM 391 N VAL A 29 0.238 -2.978 0.208 1.00 0.00 N ATOM 392 CA VAL A 29 0.711 -1.975 1.154 1.00 0.00 C ATOM 393 C VAL A 29 1.761 -1.072 0.518 1.00 0.00 C ATOM 394 O VAL A 29 1.606 0.149 0.486 1.00 0.00 O ATOM 395 CB VAL A 29 1.307 -2.629 2.415 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.769 -1.566 3.400 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.294 -3.562 3.061 1.00 0.00 C ATOM 0 H VAL A 29 0.404 -3.942 0.497 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.154 -1.376 1.439 1.00 0.00 H new ATOM 0 HB VAL A 29 2.175 -3.220 2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.187 -2.047 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.531 -0.942 2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.921 -0.946 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.732 -4.015 3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.594 -2.996 3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.017 -4.344 2.354 1.00 0.00 H new ATOM 407 N GLN A 30 2.830 -1.680 0.014 1.00 0.00 N ATOM 408 CA GLN A 30 3.906 -0.930 -0.622 1.00 0.00 C ATOM 409 C GLN A 30 3.361 -0.012 -1.711 1.00 0.00 C ATOM 410 O GLN A 30 3.951 1.026 -2.016 1.00 0.00 O ATOM 411 CB GLN A 30 4.941 -1.887 -1.216 1.00 0.00 C ATOM 412 CG GLN A 30 5.607 -2.781 -0.183 1.00 0.00 C ATOM 413 CD GLN A 30 6.034 -2.021 1.058 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.186 -1.601 1.177 1.00 0.00 O ATOM 415 NE2 GLN A 30 5.106 -1.840 1.990 1.00 0.00 N ATOM 0 H GLN A 30 2.974 -2.690 0.034 1.00 0.00 H new ATOM 0 HA GLN A 30 4.385 -0.315 0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.457 -2.512 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.707 -1.307 -1.730 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.918 -3.576 0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.479 -3.259 -0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.164 -2.205 1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.335 -1.336 2.847 1.00 0.00 H new ATOM 424 N HIS A 31 2.232 -0.400 -2.295 1.00 0.00 N ATOM 425 CA HIS A 31 1.606 0.389 -3.350 1.00 0.00 C ATOM 426 C HIS A 31 0.718 1.480 -2.760 1.00 0.00 C ATOM 427 O HIS A 31 0.449 2.493 -3.406 1.00 0.00 O ATOM 428 CB HIS A 31 0.783 -0.513 -4.270 1.00 0.00 C ATOM 429 CG HIS A 31 -0.385 0.182 -4.901 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.280 0.936 -6.051 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.687 0.232 -4.537 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.468 1.421 -6.366 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.339 1.008 -5.464 1.00 0.00 N ATOM 0 H HIS A 31 1.732 -1.256 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 31 2.396 0.864 -3.931 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.430 -0.905 -5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.421 -1.368 -3.699 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.131 -0.249 -3.678 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.689 2.049 -7.217 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.335 1.229 -5.457 1.00 0.00 H new ATOM 441 N HIS A 32 0.266 1.266 -1.528 1.00 0.00 N ATOM 442 CA HIS A 32 -0.592 2.231 -0.850 1.00 0.00 C ATOM 443 C HIS A 32 0.166 3.523 -0.560 1.00 0.00 C ATOM 444 O HIS A 32 -0.405 4.489 -0.055 1.00 0.00 O ATOM 445 CB HIS A 32 -1.132 1.640 0.452 1.00 0.00 C ATOM 446 CG HIS A 32 -2.432 0.914 0.288 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.512 1.449 -0.382 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.821 -0.311 0.709 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.510 0.584 -0.364 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.117 -0.493 0.292 1.00 0.00 N ATOM 0 H HIS A 32 0.480 0.433 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.429 2.461 -1.510 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.392 0.954 0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.263 2.442 1.178 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.536 2.369 -0.822 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.224 -1.015 1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.482 0.732 -0.810 1.00 0.00 H new ATOM 458 N SER A 33 1.456 3.531 -0.883 1.00 0.00 N ATOM 459 CA SER A 33 2.293 4.703 -0.653 1.00 0.00 C ATOM 460 C SER A 33 2.685 5.358 -1.973 1.00 0.00 C ATOM 461 O SER A 33 3.502 6.279 -2.005 1.00 0.00 O ATOM 462 CB SER A 33 3.550 4.312 0.128 1.00 0.00 C ATOM 463 OG SER A 33 3.224 3.896 1.443 1.00 0.00 O ATOM 0 H SER A 33 1.943 2.740 -1.304 1.00 0.00 H new ATOM 0 HA SER A 33 1.718 5.421 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.070 3.508 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.234 5.160 0.170 1.00 0.00 H new ATOM 0 HG SER A 33 4.043 3.650 1.921 1.00 0.00 H new ATOM 469 N VAL A 34 2.096 4.877 -3.064 1.00 0.00 N ATOM 470 CA VAL A 34 2.381 5.416 -4.388 1.00 0.00 C ATOM 471 C VAL A 34 1.557 6.669 -4.661 1.00 0.00 C ATOM 472 O VAL A 34 1.886 7.461 -5.544 1.00 0.00 O ATOM 473 CB VAL A 34 2.096 4.378 -5.490 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.626 3.010 -5.085 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.606 4.314 -5.788 1.00 0.00 C ATOM 0 H VAL A 34 1.418 4.115 -3.056 1.00 0.00 H new ATOM 0 HA VAL A 34 3.441 5.671 -4.404 1.00 0.00 H new ATOM 0 HB VAL A 34 2.613 4.687 -6.399 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.416 2.290 -5.876 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.703 3.070 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.140 2.690 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.422 3.576 -6.569 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.066 4.029 -4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.260 5.291 -6.124 1.00 0.00 H new ATOM 485 N HIS A 35 0.484 6.843 -3.895 1.00 0.00 N ATOM 486 CA HIS A 35 -0.388 8.002 -4.053 1.00 0.00 C ATOM 487 C HIS A 35 -0.050 9.080 -3.028 1.00 0.00 C ATOM 488 O HIS A 35 -0.929 9.809 -2.567 1.00 0.00 O ATOM 489 CB HIS A 35 -1.852 7.587 -3.912 1.00 0.00 C ATOM 490 CG HIS A 35 -2.162 6.261 -4.535 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.094 6.033 -5.893 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.543 5.088 -3.977 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.421 4.778 -6.144 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.697 4.182 -4.997 1.00 0.00 N ATOM 0 H HIS A 35 0.198 6.197 -3.159 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.229 8.413 -5.050 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.110 7.551 -2.854 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.483 8.350 -4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.697 4.900 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.457 4.317 -7.120 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.979 3.208 -4.887 1.00 0.00 H new