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= -0.208 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.1 X(o=-1.3,f=-1.2) USER MOD Set 2.1: A 15 CYS SG : rot 101:sc= -2.31! USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= -1.69 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.29! K(o=-18!,f=-19) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -3.64! C(o=-18!,f=-16!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -5.92! C(o=-18!,f=-18!) 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= -0.966 X(o=-0.97,f=-0.75) 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= -1.22 K(o=-1.2,f=-0.29) USER MOD Single : A 33 SER OG : rot -41:sc= 0.881 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.295 -10.519 -3.948 1.00 0.00 N ATOM 125 CA PRO A 12 -9.163 -10.264 -2.794 1.00 0.00 C ATOM 126 C PRO A 12 -8.977 -8.861 -2.228 1.00 0.00 C ATOM 127 O PRO A 12 -9.887 -8.303 -1.613 1.00 0.00 O ATOM 128 CB PRO A 12 -8.716 -11.315 -1.775 1.00 0.00 C ATOM 129 CG PRO A 12 -7.306 -11.625 -2.145 1.00 0.00 C ATOM 130 CD PRO A 12 -7.230 -11.487 -3.640 1.00 0.00 C ATOM 0 HA PRO A 12 -10.219 -10.327 -3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.783 -10.933 -0.756 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.343 -12.205 -1.823 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.614 -10.940 -1.654 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.033 -12.633 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.253 -11.125 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.397 -12.441 -4.141 1.00 0.00 H new ATOM 138 N TYR A 13 -7.794 -8.294 -2.439 1.00 0.00 N ATOM 139 CA TYR A 13 -7.489 -6.956 -1.948 1.00 0.00 C ATOM 140 C TYR A 13 -7.308 -5.979 -3.105 1.00 0.00 C ATOM 141 O TYR A 13 -6.320 -6.041 -3.838 1.00 0.00 O ATOM 142 CB TYR A 13 -6.225 -6.982 -1.086 1.00 0.00 C ATOM 143 CG TYR A 13 -6.013 -8.293 -0.362 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.079 -8.967 0.222 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.748 -8.858 -0.264 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.889 -10.164 0.885 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.549 -10.055 0.396 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.623 -10.704 0.969 1.00 0.00 C ATOM 149 OH TYR A 13 -5.430 -11.897 1.627 1.00 0.00 O ATOM 0 H TYR A 13 -7.031 -8.741 -2.947 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.329 -6.620 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.360 -6.782 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.278 -6.176 -0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.072 -8.548 0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.905 -8.353 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.728 -10.674 1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.559 -10.480 0.463 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.481 -12.139 1.594 1.00 0.00 H new ATOM 159 N LYS A 14 -8.269 -5.075 -3.264 1.00 0.00 N ATOM 160 CA LYS A 14 -8.218 -4.082 -4.330 1.00 0.00 C ATOM 161 C LYS A 14 -8.191 -2.669 -3.756 1.00 0.00 C ATOM 162 O LYS A 14 -8.911 -2.359 -2.807 1.00 0.00 O ATOM 163 CB LYS A 14 -9.421 -4.242 -5.263 1.00 0.00 C ATOM 164 CG LYS A 14 -9.572 -3.107 -6.261 1.00 0.00 C ATOM 165 CD LYS A 14 -11.015 -2.949 -6.711 1.00 0.00 C ATOM 166 CE LYS A 14 -11.100 -2.349 -8.106 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.977 -3.388 -9.166 1.00 0.00 N ATOM 0 H LYS A 14 -9.094 -5.010 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.302 -4.242 -4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.326 -5.182 -5.806 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.329 -4.311 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.226 -2.177 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.938 -3.296 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.509 -3.921 -6.701 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.550 -2.312 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.050 -1.826 -8.219 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.311 -1.608 -8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.040 -2.938 -10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.060 -3.870 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.745 -4.082 -9.063 1.00 0.00 H new ATOM 181 N CYS A 15 -7.356 -1.815 -4.339 1.00 0.00 N ATOM 182 CA CYS A 15 -7.235 -0.434 -3.887 1.00 0.00 C ATOM 183 C CYS A 15 -8.570 0.295 -4.004 1.00 0.00 C ATOM 184 O CYS A 15 -9.566 -0.281 -4.439 1.00 0.00 O ATOM 185 CB CYS A 15 -6.167 0.299 -4.701 1.00 0.00 C ATOM 186 SG CYS A 15 -5.278 1.588 -3.770 1.00 0.00 S ATOM 0 H CYS A 15 -6.753 -2.055 -5.126 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.938 -0.445 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.446 -0.429 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.638 0.754 -5.572 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.121 1.131 -3.393 1.00 0.00 H new ATOM 191 N GLN A 16 -8.580 1.565 -3.612 1.00 0.00 N ATOM 192 CA GLN A 16 -9.793 2.373 -3.672 1.00 0.00 C ATOM 193 C GLN A 16 -9.530 3.698 -4.380 1.00 0.00 C ATOM 194 O GLN A 16 -10.424 4.269 -5.004 1.00 0.00 O ATOM 195 CB GLN A 16 -10.329 2.632 -2.263 1.00 0.00 C ATOM 196 CG GLN A 16 -10.460 1.373 -1.422 1.00 0.00 C ATOM 197 CD GLN A 16 -11.370 0.339 -2.055 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.491 0.646 -2.460 1.00 0.00 O ATOM 199 NE2 GLN A 16 -10.890 -0.896 -2.145 1.00 0.00 N ATOM 0 H GLN A 16 -7.763 2.056 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.540 1.820 -4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.666 3.332 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.304 3.113 -2.337 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.472 0.938 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.846 1.637 -0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.955 -1.106 -1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.456 -1.634 -2.563 1.00 0.00 H new ATOM 208 N VAL A 17 -8.296 4.182 -4.280 1.00 0.00 N ATOM 209 CA VAL A 17 -7.914 5.439 -4.911 1.00 0.00 C ATOM 210 C VAL A 17 -7.722 5.264 -6.413 1.00 0.00 C ATOM 211 O VAL A 17 -8.155 6.100 -7.208 1.00 0.00 O ATOM 212 CB VAL A 17 -6.617 6.003 -4.301 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.832 6.381 -2.844 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.484 4.997 -4.438 1.00 0.00 C ATOM 0 H VAL A 17 -7.544 3.722 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.727 6.143 -4.731 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.341 6.905 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.905 6.777 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.613 7.139 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.133 5.498 -2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.575 5.411 -4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.749 4.077 -3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.315 4.781 -5.493 1.00 0.00 H new ATOM 224 N CYS A 18 -7.070 4.172 -6.797 1.00 0.00 N ATOM 225 CA CYS A 18 -6.819 3.885 -8.204 1.00 0.00 C ATOM 226 C CYS A 18 -7.599 2.654 -8.656 1.00 0.00 C ATOM 227 O CYS A 18 -7.973 2.536 -9.822 1.00 0.00 O ATOM 228 CB CYS A 18 -5.323 3.671 -8.444 1.00 0.00 C ATOM 229 SG CYS A 18 -4.645 2.188 -7.633 1.00 0.00 S ATOM 0 H CYS A 18 -6.705 3.470 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.155 4.741 -8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.145 3.599 -9.517 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.780 4.547 -8.089 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.988 2.184 -6.379 1.00 0.00 H new ATOM 234 N GLY A 19 -7.841 1.738 -7.723 1.00 0.00 N ATOM 235 CA GLY A 19 -8.575 0.528 -8.043 1.00 0.00 C ATOM 236 C GLY A 19 -7.660 -0.636 -8.369 1.00 0.00 C ATOM 237 O GLY A 19 -8.065 -1.585 -9.041 1.00 0.00 O ATOM 0 H GLY A 19 -7.542 1.813 -6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.213 0.260 -7.201 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.232 0.719 -8.892 1.00 0.00 H new ATOM 241 N LYS A 20 -6.422 -0.564 -7.892 1.00 0.00 N ATOM 242 CA LYS A 20 -5.446 -1.620 -8.136 1.00 0.00 C ATOM 243 C LYS A 20 -5.845 -2.906 -7.420 1.00 0.00 C ATOM 244 O LYS A 20 -6.836 -2.940 -6.691 1.00 0.00 O ATOM 245 CB LYS A 20 -4.057 -1.175 -7.671 1.00 0.00 C ATOM 246 CG LYS A 20 -3.262 -0.446 -8.741 1.00 0.00 C ATOM 247 CD LYS A 20 -2.574 -1.419 -9.684 1.00 0.00 C ATOM 248 CE LYS A 20 -1.397 -0.768 -10.394 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.842 0.153 -11.476 1.00 0.00 N ATOM 0 H LYS A 20 -6.071 0.214 -7.334 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.419 -1.815 -9.208 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.165 -0.524 -6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.495 -2.050 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.927 0.205 -9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.516 0.194 -8.269 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.227 -2.287 -9.123 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.290 -1.781 -10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.797 -0.216 -9.671 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.755 -1.541 -10.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.011 0.576 -11.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.393 -0.379 -12.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.434 0.906 -11.070 1.00 0.00 H new ATOM 263 N ALA A 21 -5.067 -3.962 -7.633 1.00 0.00 N ATOM 264 CA ALA A 21 -5.337 -5.249 -7.005 1.00 0.00 C ATOM 265 C ALA A 21 -4.045 -6.013 -6.738 1.00 0.00 C ATOM 266 O ALA A 21 -3.078 -5.900 -7.492 1.00 0.00 O ATOM 267 CB ALA A 21 -6.271 -6.076 -7.877 1.00 0.00 C ATOM 0 H ALA A 21 -4.244 -3.951 -8.236 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.822 -5.062 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.464 -7.035 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.211 -5.542 -8.012 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.807 -6.245 -8.849 1.00 0.00 H new ATOM 273 N PHE A 22 -4.034 -6.790 -5.661 1.00 0.00 N ATOM 274 CA PHE A 22 -2.858 -7.572 -5.294 1.00 0.00 C ATOM 275 C PHE A 22 -3.259 -8.830 -4.530 1.00 0.00 C ATOM 276 O PHE A 22 -3.836 -8.754 -3.445 1.00 0.00 O ATOM 277 CB PHE A 22 -1.904 -6.729 -4.446 1.00 0.00 C ATOM 278 CG PHE A 22 -1.733 -5.325 -4.952 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.779 -4.419 -4.886 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.526 -4.911 -5.492 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.625 -3.127 -5.352 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.366 -3.620 -5.959 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.417 -2.727 -5.888 1.00 0.00 C ATOM 0 H PHE A 22 -4.826 -6.896 -5.026 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.350 -7.871 -6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.275 -6.695 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.930 -7.217 -4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.725 -4.726 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.299 -5.605 -5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.449 -2.431 -5.297 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.580 -3.310 -6.379 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.294 -1.717 -6.251 1.00 0.00 H new ATOM 293 N ARG A 23 -2.948 -9.988 -5.104 1.00 0.00 N ATOM 294 CA ARG A 23 -3.277 -11.263 -4.479 1.00 0.00 C ATOM 295 C ARG A 23 -2.758 -11.316 -3.045 1.00 0.00 C ATOM 296 O ARG A 23 -3.226 -12.113 -2.233 1.00 0.00 O ATOM 297 CB ARG A 23 -2.688 -12.420 -5.289 1.00 0.00 C ATOM 298 CG ARG A 23 -1.401 -12.061 -6.015 1.00 0.00 C ATOM 299 CD ARG A 23 -0.622 -13.304 -6.415 1.00 0.00 C ATOM 300 NE ARG A 23 -0.211 -14.090 -5.255 1.00 0.00 N ATOM 301 CZ ARG A 23 0.419 -15.256 -5.343 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.710 -15.768 -6.531 1.00 0.00 N ATOM 303 NH2 ARG A 23 0.761 -15.912 -4.241 1.00 0.00 N ATOM 0 H ARG A 23 -2.469 -10.069 -6.001 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.363 -11.359 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.497 -13.260 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.426 -12.755 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.635 -11.475 -6.904 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.783 -11.434 -5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.236 -13.921 -7.071 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.260 -13.011 -6.985 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.419 -13.723 -4.326 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.450 -15.266 -7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.194 -16.664 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.540 -15.521 -3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.245 -16.807 -4.310 1.00 0.00 H new ATOM 317 N VAL A 24 -1.786 -10.461 -2.742 1.00 0.00 N ATOM 318 CA VAL A 24 -1.203 -10.410 -1.406 1.00 0.00 C ATOM 319 C VAL A 24 -1.493 -9.074 -0.731 1.00 0.00 C ATOM 320 O VAL A 24 -1.789 -8.082 -1.396 1.00 0.00 O ATOM 321 CB VAL A 24 0.321 -10.630 -1.450 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.662 -11.837 -2.310 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.024 -9.383 -1.965 1.00 0.00 C ATOM 0 H VAL A 24 -1.386 -9.795 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.662 -11.213 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 24 0.672 -10.825 -0.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.743 -11.976 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.189 -12.726 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.299 -11.675 -3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.100 -9.556 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.670 -9.155 -2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.806 -8.544 -1.305 1.00 0.00 H new ATOM 333 N SER A 25 -1.406 -9.057 0.595 1.00 0.00 N ATOM 334 CA SER A 25 -1.662 -7.843 1.362 1.00 0.00 C ATOM 335 C SER A 25 -0.424 -6.953 1.401 1.00 0.00 C ATOM 336 O SER A 25 -0.515 -5.737 1.235 1.00 0.00 O ATOM 337 CB SER A 25 -2.095 -8.196 2.786 1.00 0.00 C ATOM 338 OG SER A 25 -2.262 -7.030 3.573 1.00 0.00 O ATOM 0 H SER A 25 -1.160 -9.870 1.161 1.00 0.00 H new ATOM 0 HA SER A 25 -2.466 -7.295 0.870 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.030 -8.756 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.349 -8.845 3.246 1.00 0.00 H new ATOM 0 HG SER A 25 -2.540 -7.283 4.478 1.00 0.00 H new ATOM 344 N SER A 26 0.733 -7.569 1.622 1.00 0.00 N ATOM 345 CA SER A 26 1.990 -6.833 1.687 1.00 0.00 C ATOM 346 C SER A 26 2.148 -5.919 0.477 1.00 0.00 C ATOM 347 O SER A 26 2.236 -4.698 0.613 1.00 0.00 O ATOM 348 CB SER A 26 3.170 -7.804 1.764 1.00 0.00 C ATOM 349 OG SER A 26 3.298 -8.547 0.565 1.00 0.00 O ATOM 0 H SER A 26 0.826 -8.575 1.759 1.00 0.00 H new ATOM 0 HA SER A 26 1.975 -6.217 2.586 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.089 -7.250 1.952 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.031 -8.484 2.604 1.00 0.00 H new ATOM 0 HG SER A 26 4.060 -9.159 0.639 1.00 0.00 H new ATOM 355 N HIS A 27 2.182 -6.518 -0.709 1.00 0.00 N ATOM 356 CA HIS A 27 2.329 -5.758 -1.946 1.00 0.00 C ATOM 357 C HIS A 27 1.346 -4.591 -1.986 1.00 0.00 C ATOM 358 O HIS A 27 1.747 -3.433 -2.113 1.00 0.00 O ATOM 359 CB HIS A 27 2.109 -6.666 -3.156 1.00 0.00 C ATOM 360 CG HIS A 27 3.228 -7.634 -3.389 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.334 -8.402 -4.530 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.295 -7.956 -2.620 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.416 -9.155 -4.452 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.017 -8.903 -3.303 1.00 0.00 N ATOM 0 H HIS A 27 2.110 -7.527 -0.840 1.00 0.00 H new ATOM 0 HA HIS A 27 3.343 -5.359 -1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.181 -7.222 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.982 -6.048 -4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.534 -7.545 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.752 -9.857 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.878 -9.341 -2.976 1.00 0.00 H new ATOM 372 N LEU A 28 0.060 -4.903 -1.878 1.00 0.00 N ATOM 373 CA LEU A 28 -0.980 -3.881 -1.903 1.00 0.00 C ATOM 374 C LEU A 28 -0.632 -2.727 -0.967 1.00 0.00 C ATOM 375 O LEU A 28 -0.861 -1.562 -1.290 1.00 0.00 O ATOM 376 CB LEU A 28 -2.328 -4.486 -1.505 1.00 0.00 C ATOM 377 CG LEU A 28 -3.418 -3.492 -1.103 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.554 -2.397 -2.150 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.745 -4.208 -0.903 1.00 0.00 C ATOM 0 H LEU A 28 -0.288 -5.856 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.049 -3.493 -2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.697 -5.081 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.165 -5.171 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.131 -3.030 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.334 -1.699 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.608 -1.865 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.818 -2.842 -3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.509 -3.485 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.038 -4.698 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.640 -4.955 -0.116 1.00 0.00 H new ATOM 391 N VAL A 29 -0.076 -3.060 0.193 1.00 0.00 N ATOM 392 CA VAL A 29 0.308 -2.052 1.174 1.00 0.00 C ATOM 393 C VAL A 29 1.387 -1.129 0.620 1.00 0.00 C ATOM 394 O VAL A 29 1.224 0.091 0.602 1.00 0.00 O ATOM 395 CB VAL A 29 0.820 -2.700 2.474 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.278 -1.635 3.458 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.258 -3.579 3.091 1.00 0.00 C ATOM 0 H VAL A 29 0.119 -4.020 0.477 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.586 -1.469 1.395 1.00 0.00 H new ATOM 0 HB VAL A 29 1.677 -3.329 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.636 -2.112 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.084 -1.051 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.443 -0.977 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.121 -4.029 4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.135 -2.973 3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.533 -4.365 2.388 1.00 0.00 H new ATOM 407 N GLN A 30 2.489 -1.720 0.169 1.00 0.00 N ATOM 408 CA GLN A 30 3.596 -0.949 -0.385 1.00 0.00 C ATOM 409 C GLN A 30 3.124 -0.073 -1.541 1.00 0.00 C ATOM 410 O GLN A 30 3.750 0.937 -1.864 1.00 0.00 O ATOM 411 CB GLN A 30 4.709 -1.885 -0.860 1.00 0.00 C ATOM 412 CG GLN A 30 5.283 -2.757 0.244 1.00 0.00 C ATOM 413 CD GLN A 30 5.678 -1.960 1.472 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.845 -1.610 1.650 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.705 -1.668 2.327 1.00 0.00 N ATOM 0 H GLN A 30 2.639 -2.729 0.176 1.00 0.00 H new ATOM 0 HA GLN A 30 3.985 -0.302 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.321 -2.525 -1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.512 -1.290 -1.296 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.548 -3.511 0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.155 -3.289 -0.135 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.752 -1.978 2.140 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.911 -1.133 3.171 1.00 0.00 H new ATOM 424 N HIS A 31 2.016 -0.466 -2.162 1.00 0.00 N ATOM 425 CA HIS A 31 1.460 0.284 -3.282 1.00 0.00 C ATOM 426 C HIS A 31 0.613 1.452 -2.787 1.00 0.00 C ATOM 427 O HIS A 31 0.408 2.432 -3.505 1.00 0.00 O ATOM 428 CB HIS A 31 0.617 -0.633 -4.169 1.00 0.00 C ATOM 429 CG HIS A 31 -0.509 0.072 -4.861 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.349 0.768 -6.040 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.817 0.185 -4.533 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.510 1.280 -6.408 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.418 0.940 -5.511 1.00 0.00 N ATOM 0 H HIS A 31 1.486 -1.300 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 31 2.289 0.682 -3.868 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.262 -1.093 -4.918 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.210 -1.440 -3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.299 -0.239 -3.664 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.687 1.875 -7.292 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.405 1.196 -5.540 1.00 0.00 H new ATOM 441 N HIS A 32 0.122 1.341 -1.557 1.00 0.00 N ATOM 442 CA HIS A 32 -0.703 2.389 -0.966 1.00 0.00 C ATOM 443 C HIS A 32 0.126 3.637 -0.680 1.00 0.00 C ATOM 444 O HIS A 32 -0.396 4.645 -0.204 1.00 0.00 O ATOM 445 CB HIS A 32 -1.354 1.888 0.324 1.00 0.00 C ATOM 446 CG HIS A 32 -2.582 1.062 0.094 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.565 1.410 -0.808 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.982 -0.104 0.653 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.518 0.495 -0.792 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.188 -0.435 0.085 1.00 0.00 N ATOM 0 H HIS A 32 0.281 0.537 -0.950 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.484 2.649 -1.681 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.628 1.297 0.882 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.614 2.744 0.947 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.452 -0.669 1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.415 0.506 -1.394 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.739 -1.265 0.305 1.00 0.00 H new ATOM 458 N SER A 33 1.420 3.562 -0.972 1.00 0.00 N ATOM 459 CA SER A 33 2.323 4.684 -0.742 1.00 0.00 C ATOM 460 C SER A 33 2.826 5.257 -2.064 1.00 0.00 C ATOM 461 O SER A 33 3.703 6.120 -2.086 1.00 0.00 O ATOM 462 CB SER A 33 3.507 4.245 0.121 1.00 0.00 C ATOM 463 OG SER A 33 4.377 5.332 0.384 1.00 0.00 O ATOM 0 H SER A 33 1.867 2.736 -1.369 1.00 0.00 H new ATOM 0 HA SER A 33 1.769 5.462 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.142 3.831 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.055 3.451 -0.385 1.00 0.00 H new ATOM 0 HG SER A 33 4.477 5.874 -0.426 1.00 0.00 H new ATOM 469 N VAL A 34 2.263 4.769 -3.165 1.00 0.00 N ATOM 470 CA VAL A 34 2.653 5.232 -4.492 1.00 0.00 C ATOM 471 C VAL A 34 1.883 6.489 -4.883 1.00 0.00 C ATOM 472 O VAL A 34 2.404 7.354 -5.588 1.00 0.00 O ATOM 473 CB VAL A 34 2.416 4.145 -5.557 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.983 2.812 -5.095 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.932 4.022 -5.871 1.00 0.00 C ATOM 0 H VAL A 34 1.536 4.054 -3.164 1.00 0.00 H new ATOM 0 HA VAL A 34 3.718 5.461 -4.448 1.00 0.00 H new ATOM 0 HB VAL A 34 2.935 4.436 -6.470 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.806 2.056 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.055 2.912 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.495 2.511 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.783 3.250 -6.625 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.389 3.754 -4.965 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.560 4.974 -6.248 1.00 0.00 H new ATOM 485 N HIS A 35 0.640 6.583 -4.421 1.00 0.00 N ATOM 486 CA HIS A 35 -0.202 7.735 -4.722 1.00 0.00 C ATOM 487 C HIS A 35 0.217 8.946 -3.893 1.00 0.00 C ATOM 488 O HIS A 35 0.442 10.030 -4.430 1.00 0.00 O ATOM 489 CB HIS A 35 -1.670 7.404 -4.456 1.00 0.00 C ATOM 490 CG HIS A 35 -2.067 6.033 -4.911 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.006 5.630 -6.228 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.530 4.969 -4.214 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.417 4.378 -6.322 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.739 3.953 -5.114 1.00 0.00 N ATOM 0 H HIS A 35 0.194 5.876 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.078 7.978 -5.777 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.866 7.494 -3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.297 8.140 -4.959 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.703 4.927 -3.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.479 3.800 -7.232 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.087 3.021 -4.886 1.00 0.00 H new