USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 26 SER OG : rot 180:sc= -0.129 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.54 X(o=-1.7,f=-1.7) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -2.04! USER MOD Set 2.2: A 18 CYS SG : rot -57:sc= -1.69 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.77! K(o=-12!,f=-14) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -0.795 X(o=-12,f=-12) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.35! C(o=-12!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.261 X(o=0.26,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 30 GLN : amide:sc= -1.67 K(o=-1.7,f=-0.42) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.522 -10.405 -3.800 1.00 0.00 N ATOM 125 CA PRO A 12 -9.377 -10.086 -2.653 1.00 0.00 C ATOM 126 C PRO A 12 -9.157 -8.666 -2.143 1.00 0.00 C ATOM 127 O PRO A 12 -10.077 -8.032 -1.626 1.00 0.00 O ATOM 128 CB PRO A 12 -8.946 -11.106 -1.595 1.00 0.00 C ATOM 129 CG PRO A 12 -7.546 -11.461 -1.959 1.00 0.00 C ATOM 130 CD PRO A 12 -7.475 -11.384 -3.459 1.00 0.00 C ATOM 0 HA PRO A 12 -10.436 -10.136 -2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.999 -10.682 -0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.592 -11.984 -1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.837 -10.773 -1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.293 -12.461 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.492 -11.056 -3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.665 -12.353 -3.921 1.00 0.00 H new ATOM 138 N TYR A 13 -7.934 -8.171 -2.294 1.00 0.00 N ATOM 139 CA TYR A 13 -7.593 -6.825 -1.847 1.00 0.00 C ATOM 140 C TYR A 13 -7.415 -5.885 -3.036 1.00 0.00 C ATOM 141 O TYR A 13 -6.473 -6.023 -3.816 1.00 0.00 O ATOM 142 CB TYR A 13 -6.315 -6.852 -1.008 1.00 0.00 C ATOM 143 CG TYR A 13 -6.131 -8.133 -0.225 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.190 -8.702 0.472 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.899 -8.774 -0.184 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.026 -9.871 1.189 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.726 -9.944 0.529 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.793 -10.489 1.214 1.00 0.00 C ATOM 149 OH TYR A 13 -5.626 -11.654 1.926 1.00 0.00 O ATOM 0 H TYR A 13 -7.162 -8.681 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.414 -6.454 -1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.456 -6.711 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.328 -6.011 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.157 -8.222 0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.062 -8.350 -0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.859 -10.299 1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.762 -10.430 0.550 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.699 -11.960 1.840 1.00 0.00 H new ATOM 159 N LYS A 14 -8.328 -4.928 -3.166 1.00 0.00 N ATOM 160 CA LYS A 14 -8.273 -3.962 -4.257 1.00 0.00 C ATOM 161 C LYS A 14 -8.235 -2.535 -3.719 1.00 0.00 C ATOM 162 O LYS A 14 -8.979 -2.187 -2.802 1.00 0.00 O ATOM 163 CB LYS A 14 -9.479 -4.138 -5.182 1.00 0.00 C ATOM 164 CG LYS A 14 -9.614 -3.038 -6.222 1.00 0.00 C ATOM 165 CD LYS A 14 -11.068 -2.797 -6.592 1.00 0.00 C ATOM 166 CE LYS A 14 -11.189 -1.998 -7.881 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.584 -1.996 -8.403 1.00 0.00 N ATOM 0 H LYS A 14 -9.115 -4.801 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.359 -4.142 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.399 -5.099 -5.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.387 -4.170 -4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.178 -2.116 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.050 -3.309 -7.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.579 -3.753 -6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.567 -2.263 -5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.866 -0.972 -7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.520 -2.418 -8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.625 -1.441 -9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.884 -2.973 -8.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.219 -1.572 -7.696 1.00 0.00 H new ATOM 181 N CYS A 15 -7.365 -1.713 -4.296 1.00 0.00 N ATOM 182 CA CYS A 15 -7.231 -0.324 -3.876 1.00 0.00 C ATOM 183 C CYS A 15 -8.559 0.415 -4.007 1.00 0.00 C ATOM 184 O CYS A 15 -9.538 -0.133 -4.515 1.00 0.00 O ATOM 185 CB CYS A 15 -6.158 0.381 -4.709 1.00 0.00 C ATOM 186 SG CYS A 15 -5.283 1.710 -3.822 1.00 0.00 S ATOM 0 H CYS A 15 -6.742 -1.985 -5.056 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.933 -0.315 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.430 -0.358 -5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.623 0.799 -5.602 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.014 1.434 -3.770 1.00 0.00 H new ATOM 191 N GLN A 16 -8.585 1.661 -3.545 1.00 0.00 N ATOM 192 CA GLN A 16 -9.794 2.475 -3.611 1.00 0.00 C ATOM 193 C GLN A 16 -9.517 3.807 -4.300 1.00 0.00 C ATOM 194 O GLN A 16 -10.424 4.438 -4.841 1.00 0.00 O ATOM 195 CB GLN A 16 -10.346 2.719 -2.205 1.00 0.00 C ATOM 196 CG GLN A 16 -10.371 1.472 -1.336 1.00 0.00 C ATOM 197 CD GLN A 16 -11.671 0.701 -1.459 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.646 0.991 -0.765 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.692 -0.287 -2.345 1.00 0.00 N ATOM 0 H GLN A 16 -7.784 2.129 -3.121 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.536 1.932 -4.196 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.742 3.482 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.358 3.116 -2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.540 0.823 -1.614 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.219 1.756 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.861 -0.493 -2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.539 -0.840 -2.472 1.00 0.00 H new ATOM 208 N VAL A 17 -8.257 4.229 -4.275 1.00 0.00 N ATOM 209 CA VAL A 17 -7.860 5.487 -4.898 1.00 0.00 C ATOM 210 C VAL A 17 -7.637 5.312 -6.396 1.00 0.00 C ATOM 211 O VAL A 17 -8.013 6.170 -7.195 1.00 0.00 O ATOM 212 CB VAL A 17 -6.574 6.047 -4.261 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.870 6.635 -2.889 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.510 4.964 -4.167 1.00 0.00 C ATOM 0 H VAL A 17 -7.494 3.719 -3.830 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.675 6.192 -4.735 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.192 6.845 -4.898 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.950 7.026 -2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.596 7.442 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.277 5.859 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.609 5.378 -3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.880 4.143 -3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.278 4.594 -5.166 1.00 0.00 H new ATOM 224 N CYS A 18 -7.024 4.194 -6.770 1.00 0.00 N ATOM 225 CA CYS A 18 -6.750 3.904 -8.173 1.00 0.00 C ATOM 226 C CYS A 18 -7.553 2.696 -8.645 1.00 0.00 C ATOM 227 O CYS A 18 -7.897 2.587 -9.821 1.00 0.00 O ATOM 228 CB CYS A 18 -5.256 3.651 -8.381 1.00 0.00 C ATOM 229 SG CYS A 18 -4.651 2.109 -7.623 1.00 0.00 S ATOM 0 H CYS A 18 -6.707 3.474 -6.121 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.050 4.770 -8.763 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.048 3.623 -9.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.695 4.490 -7.969 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.910 2.121 -6.349 1.00 0.00 H new ATOM 234 N GLY A 19 -7.848 1.789 -7.719 1.00 0.00 N ATOM 235 CA GLY A 19 -8.608 0.601 -8.059 1.00 0.00 C ATOM 236 C GLY A 19 -7.718 -0.579 -8.397 1.00 0.00 C ATOM 237 O GLY A 19 -8.131 -1.493 -9.112 1.00 0.00 O ATOM 0 H GLY A 19 -7.574 1.856 -6.739 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.256 0.336 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.256 0.818 -8.908 1.00 0.00 H new ATOM 241 N LYS A 20 -6.493 -0.560 -7.885 1.00 0.00 N ATOM 242 CA LYS A 20 -5.541 -1.635 -8.136 1.00 0.00 C ATOM 243 C LYS A 20 -5.954 -2.910 -7.406 1.00 0.00 C ATOM 244 O LYS A 20 -6.949 -2.926 -6.682 1.00 0.00 O ATOM 245 CB LYS A 20 -4.137 -1.215 -7.695 1.00 0.00 C ATOM 246 CG LYS A 20 -3.338 -0.525 -8.786 1.00 0.00 C ATOM 247 CD LYS A 20 -2.699 -1.529 -9.730 1.00 0.00 C ATOM 248 CE LYS A 20 -1.514 -0.926 -10.468 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.944 0.074 -11.484 1.00 0.00 N ATOM 0 H LYS A 20 -6.135 0.189 -7.293 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.534 -1.836 -9.207 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.219 -0.546 -6.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.592 -2.097 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.991 0.141 -9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.563 0.095 -8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.371 -2.402 -9.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.440 -1.875 -10.451 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.844 -0.451 -9.752 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.948 -1.719 -10.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.107 0.462 -11.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.563 -0.385 -12.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.462 0.844 -11.015 1.00 0.00 H new ATOM 263 N ALA A 21 -5.184 -3.975 -7.601 1.00 0.00 N ATOM 264 CA ALA A 21 -5.469 -5.252 -6.959 1.00 0.00 C ATOM 265 C ALA A 21 -4.187 -6.041 -6.714 1.00 0.00 C ATOM 266 O ALA A 21 -3.224 -5.930 -7.472 1.00 0.00 O ATOM 267 CB ALA A 21 -6.437 -6.064 -7.806 1.00 0.00 C ATOM 0 H ALA A 21 -4.358 -3.979 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.931 -5.050 -5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.641 -7.015 -7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.368 -5.510 -7.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.996 -6.249 -8.786 1.00 0.00 H new ATOM 273 N PHE A 22 -4.182 -6.836 -5.649 1.00 0.00 N ATOM 274 CA PHE A 22 -3.018 -7.643 -5.303 1.00 0.00 C ATOM 275 C PHE A 22 -3.431 -8.892 -4.530 1.00 0.00 C ATOM 276 O PHE A 22 -4.093 -8.804 -3.495 1.00 0.00 O ATOM 277 CB PHE A 22 -2.029 -6.820 -4.473 1.00 0.00 C ATOM 278 CG PHE A 22 -1.889 -5.400 -4.943 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.955 -4.520 -4.858 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.690 -4.946 -5.469 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.829 -3.213 -5.291 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.558 -3.640 -5.902 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.628 -2.773 -5.812 1.00 0.00 C ATOM 0 H PHE A 22 -4.971 -6.939 -5.011 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.535 -7.954 -6.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.352 -6.820 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.052 -7.302 -4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.895 -4.859 -4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.151 -5.620 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.669 -2.537 -5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.382 -3.298 -6.310 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.526 -1.752 -6.149 1.00 0.00 H new ATOM 293 N ARG A 23 -3.037 -10.054 -5.041 1.00 0.00 N ATOM 294 CA ARG A 23 -3.368 -11.321 -4.401 1.00 0.00 C ATOM 295 C ARG A 23 -2.857 -11.354 -2.963 1.00 0.00 C ATOM 296 O ARG A 23 -3.355 -12.114 -2.133 1.00 0.00 O ATOM 297 CB ARG A 23 -2.773 -12.487 -5.191 1.00 0.00 C ATOM 298 CG ARG A 23 -1.486 -12.135 -5.920 1.00 0.00 C ATOM 299 CD ARG A 23 -0.573 -13.344 -6.054 1.00 0.00 C ATOM 300 NE ARG A 23 -0.204 -13.897 -4.753 1.00 0.00 N ATOM 301 CZ ARG A 23 0.798 -14.751 -4.576 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.527 -15.147 -5.610 1.00 0.00 N ATOM 303 NH2 ARG A 23 1.072 -15.211 -3.362 1.00 0.00 N ATOM 0 H ARG A 23 -2.488 -10.144 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.454 -11.418 -4.385 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.580 -13.315 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.508 -12.836 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.722 -11.745 -6.910 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.966 -11.343 -5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.072 -14.111 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.329 -13.059 -6.596 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.745 -13.612 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.319 -14.796 -6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.296 -15.803 -5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.513 -14.909 -2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.841 -15.867 -3.227 1.00 0.00 H new ATOM 317 N VAL A 24 -1.860 -10.523 -2.676 1.00 0.00 N ATOM 318 CA VAL A 24 -1.281 -10.457 -1.339 1.00 0.00 C ATOM 319 C VAL A 24 -1.570 -9.112 -0.682 1.00 0.00 C ATOM 320 O VAL A 24 -1.972 -8.158 -1.348 1.00 0.00 O ATOM 321 CB VAL A 24 0.242 -10.681 -1.375 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.575 -11.968 -2.116 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.941 -9.492 -2.015 1.00 0.00 C ATOM 0 H VAL A 24 -1.436 -9.886 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.744 -11.252 -0.754 1.00 0.00 H new ATOM 0 HB VAL A 24 0.602 -10.776 -0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.656 -12.110 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.106 -12.811 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.203 -11.906 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.017 -9.668 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.579 -9.363 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.730 -8.592 -1.438 1.00 0.00 H new ATOM 333 N SER A 25 -1.362 -9.043 0.629 1.00 0.00 N ATOM 334 CA SER A 25 -1.603 -7.815 1.378 1.00 0.00 C ATOM 335 C SER A 25 -0.335 -6.969 1.457 1.00 0.00 C ATOM 336 O SER A 25 -0.384 -5.745 1.335 1.00 0.00 O ATOM 337 CB SER A 25 -2.101 -8.142 2.787 1.00 0.00 C ATOM 338 OG SER A 25 -2.157 -6.976 3.591 1.00 0.00 O ATOM 0 H SER A 25 -1.027 -9.823 1.195 1.00 0.00 H new ATOM 0 HA SER A 25 -2.368 -7.243 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.090 -8.596 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.440 -8.875 3.249 1.00 0.00 H new ATOM 0 HG SER A 25 -2.480 -7.211 4.486 1.00 0.00 H new ATOM 344 N SER A 26 0.798 -7.632 1.663 1.00 0.00 N ATOM 345 CA SER A 26 2.079 -6.942 1.763 1.00 0.00 C ATOM 346 C SER A 26 2.299 -6.028 0.561 1.00 0.00 C ATOM 347 O SER A 26 2.532 -4.829 0.712 1.00 0.00 O ATOM 348 CB SER A 26 3.221 -7.955 1.864 1.00 0.00 C ATOM 349 OG SER A 26 3.211 -8.847 0.764 1.00 0.00 O ATOM 0 H SER A 26 0.855 -8.645 1.764 1.00 0.00 H new ATOM 0 HA SER A 26 2.065 -6.330 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.175 -7.429 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.131 -8.518 2.793 1.00 0.00 H new ATOM 0 HG SER A 26 3.952 -9.483 0.852 1.00 0.00 H new ATOM 355 N HIS A 27 2.225 -6.605 -0.635 1.00 0.00 N ATOM 356 CA HIS A 27 2.416 -5.844 -1.864 1.00 0.00 C ATOM 357 C HIS A 27 1.436 -4.677 -1.938 1.00 0.00 C ATOM 358 O HIS A 27 1.840 -3.519 -2.051 1.00 0.00 O ATOM 359 CB HIS A 27 2.239 -6.751 -3.083 1.00 0.00 C ATOM 360 CG HIS A 27 3.300 -7.802 -3.205 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.346 -8.705 -4.246 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.358 -8.089 -2.412 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.386 -9.504 -4.086 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.017 -9.151 -2.980 1.00 0.00 N ATOM 0 H HIS A 27 2.034 -7.597 -0.778 1.00 0.00 H new ATOM 0 HA HIS A 27 3.430 -5.445 -1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.264 -7.235 -3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.240 -6.139 -3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.633 -7.578 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.672 -10.309 -4.747 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.857 -9.595 -2.609 1.00 0.00 H new ATOM 372 N LEU A 28 0.146 -4.989 -1.874 1.00 0.00 N ATOM 373 CA LEU A 28 -0.892 -3.966 -1.935 1.00 0.00 C ATOM 374 C LEU A 28 -0.557 -2.795 -1.017 1.00 0.00 C ATOM 375 O LEU A 28 -0.844 -1.641 -1.336 1.00 0.00 O ATOM 376 CB LEU A 28 -2.246 -4.562 -1.545 1.00 0.00 C ATOM 377 CG LEU A 28 -3.337 -3.560 -1.165 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.547 -2.551 -2.284 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.637 -4.282 -0.844 1.00 0.00 C ATOM 0 H LEU A 28 -0.206 -5.942 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.945 -3.598 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.608 -5.165 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.094 -5.239 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.015 -3.022 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.327 -1.846 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.618 -2.011 -2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.847 -3.073 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.402 -3.553 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.965 -4.847 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.478 -4.964 -0.009 1.00 0.00 H new ATOM 391 N VAL A 29 0.055 -3.099 0.123 1.00 0.00 N ATOM 392 CA VAL A 29 0.433 -2.072 1.086 1.00 0.00 C ATOM 393 C VAL A 29 1.506 -1.152 0.515 1.00 0.00 C ATOM 394 O VAL A 29 1.336 0.066 0.476 1.00 0.00 O ATOM 395 CB VAL A 29 0.950 -2.694 2.397 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.492 -1.615 3.322 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.153 -3.489 3.080 1.00 0.00 C ATOM 0 H VAL A 29 0.300 -4.049 0.402 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.465 -1.491 1.298 1.00 0.00 H new ATOM 0 HB VAL A 29 1.765 -3.378 2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.853 -2.073 4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.313 -1.093 2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.699 -0.905 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.229 -3.922 4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.990 -2.829 3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.490 -4.287 2.418 1.00 0.00 H new ATOM 407 N GLN A 30 2.611 -1.744 0.073 1.00 0.00 N ATOM 408 CA GLN A 30 3.713 -0.977 -0.496 1.00 0.00 C ATOM 409 C GLN A 30 3.229 -0.100 -1.647 1.00 0.00 C ATOM 410 O GLN A 30 3.846 0.916 -1.969 1.00 0.00 O ATOM 411 CB GLN A 30 4.817 -1.916 -0.985 1.00 0.00 C ATOM 412 CG GLN A 30 5.401 -2.791 0.112 1.00 0.00 C ATOM 413 CD GLN A 30 5.894 -1.987 1.300 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.092 -1.742 1.444 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.969 -1.573 2.158 1.00 0.00 N ATOM 0 H GLN A 30 2.767 -2.752 0.098 1.00 0.00 H new ATOM 0 HA GLN A 30 4.114 -0.331 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.417 -2.554 -1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.616 -1.323 -1.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.644 -3.500 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.227 -3.374 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.987 -1.800 1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.240 -1.028 2.977 1.00 0.00 H new ATOM 424 N HIS A 31 2.121 -0.500 -2.263 1.00 0.00 N ATOM 425 CA HIS A 31 1.554 0.250 -3.378 1.00 0.00 C ATOM 426 C HIS A 31 0.663 1.382 -2.874 1.00 0.00 C ATOM 427 O HIS A 31 0.454 2.378 -3.569 1.00 0.00 O ATOM 428 CB HIS A 31 0.751 -0.679 -4.289 1.00 0.00 C ATOM 429 CG HIS A 31 -0.384 0.003 -4.989 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.232 0.695 -6.172 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.696 0.093 -4.668 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.401 1.184 -6.546 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.306 0.833 -5.651 1.00 0.00 N ATOM 0 H HIS A 31 1.598 -1.338 -2.009 1.00 0.00 H new ATOM 0 HA HIS A 31 2.376 0.684 -3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.419 -1.111 -5.034 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.358 -1.505 -3.696 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.174 -0.337 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.585 1.771 -7.433 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.297 1.072 -5.684 1.00 0.00 H new ATOM 441 N HIS A 32 0.139 1.222 -1.663 1.00 0.00 N ATOM 442 CA HIS A 32 -0.729 2.231 -1.066 1.00 0.00 C ATOM 443 C HIS A 32 0.037 3.525 -0.809 1.00 0.00 C ATOM 444 O HIS A 32 -0.542 4.529 -0.395 1.00 0.00 O ATOM 445 CB HIS A 32 -1.328 1.710 0.241 1.00 0.00 C ATOM 446 CG HIS A 32 -2.620 0.976 0.057 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.645 1.444 -0.738 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.051 -0.200 0.570 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.651 0.588 -0.705 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.315 -0.419 0.082 1.00 0.00 N ATOM 0 H HIS A 32 0.300 0.404 -1.076 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.536 2.442 -1.768 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.609 1.047 0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.490 2.550 0.917 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.502 -0.846 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.588 0.693 -1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.900 -1.228 0.293 1.00 0.00 H new ATOM 458 N SER A 33 1.343 3.493 -1.057 1.00 0.00 N ATOM 459 CA SER A 33 2.189 4.661 -0.848 1.00 0.00 C ATOM 460 C SER A 33 2.682 5.221 -2.179 1.00 0.00 C ATOM 461 O SER A 33 3.565 6.078 -2.217 1.00 0.00 O ATOM 462 CB SER A 33 3.383 4.301 0.039 1.00 0.00 C ATOM 463 OG SER A 33 3.049 4.409 1.412 1.00 0.00 O ATOM 0 H SER A 33 1.837 2.671 -1.403 1.00 0.00 H new ATOM 0 HA SER A 33 1.592 5.425 -0.350 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.709 3.284 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.221 4.961 -0.188 1.00 0.00 H new ATOM 0 HG SER A 33 3.828 4.172 1.958 1.00 0.00 H new ATOM 469 N VAL A 34 2.103 4.730 -3.270 1.00 0.00 N ATOM 470 CA VAL A 34 2.481 5.180 -4.604 1.00 0.00 C ATOM 471 C VAL A 34 1.636 6.371 -5.042 1.00 0.00 C ATOM 472 O VAL A 34 1.948 7.039 -6.029 1.00 0.00 O ATOM 473 CB VAL A 34 2.333 4.051 -5.641 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.899 2.748 -5.097 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.874 3.882 -6.039 1.00 0.00 C ATOM 0 H VAL A 34 1.370 4.020 -3.256 1.00 0.00 H new ATOM 0 HA VAL A 34 3.528 5.480 -4.552 1.00 0.00 H new ATOM 0 HB VAL A 34 2.901 4.322 -6.531 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.785 1.962 -5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.956 2.879 -4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.362 2.468 -4.191 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.787 3.080 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.283 3.633 -5.158 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.505 4.812 -6.473 1.00 0.00 H new ATOM 485 N HIS A 35 0.564 6.633 -4.301 1.00 0.00 N ATOM 486 CA HIS A 35 -0.327 7.746 -4.612 1.00 0.00 C ATOM 487 C HIS A 35 -0.033 8.944 -3.714 1.00 0.00 C ATOM 488 O HIS A 35 -0.915 9.759 -3.443 1.00 0.00 O ATOM 489 CB HIS A 35 -1.786 7.319 -4.451 1.00 0.00 C ATOM 490 CG HIS A 35 -2.058 5.926 -4.930 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.061 5.576 -6.264 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.337 4.793 -4.245 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.331 4.288 -6.379 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.502 3.789 -5.168 1.00 0.00 N ATOM 0 H HIS A 35 0.291 6.090 -3.482 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.154 8.039 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.064 7.394 -3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.422 8.014 -4.999 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.415 4.696 -3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.400 3.737 -7.305 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.721 2.816 -4.953 1.00 0.00 H new