USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 95:sc= 0.563 USER MOD Set 1.2: A 18 CYS SG : rot -102:sc= -0.49 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.51 K(o=-0.41,f=-4.5) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.802 K(o=-0.41,f=-5.2!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.216 K(o=-0.41,f=-4.2) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.0111 USER MOD Single : A 14 LYS NZ :NH3+ -125:sc= 0.135 (180deg=0) USER MOD Single : A 16 SER OG : rot -57:sc= 0.278 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.999 K(o=-1,f=-0.21) USER MOD Single : A 33 GLN : amide:sc= -0.145 K(o=-0.15,f=-1.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -4.213 15.262 -2.688 1.00 0.00 N ATOM 125 CA PRO A 12 -3.740 14.917 -4.032 1.00 0.00 C ATOM 126 C PRO A 12 -3.353 13.447 -4.150 1.00 0.00 C ATOM 127 O PRO A 12 -3.610 12.807 -5.170 1.00 0.00 O ATOM 128 CB PRO A 12 -2.512 15.810 -4.217 1.00 0.00 C ATOM 129 CG PRO A 12 -2.032 16.086 -2.834 1.00 0.00 C ATOM 130 CD PRO A 12 -3.261 16.127 -1.969 1.00 0.00 C ATOM 0 HA PRO A 12 -4.511 15.069 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.745 15.311 -4.810 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.768 16.732 -4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.344 15.310 -2.498 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.492 17.032 -2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.058 15.754 -0.965 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.643 17.142 -1.861 1.00 0.00 H new ATOM 138 N TYR A 13 -2.733 12.917 -3.101 1.00 0.00 N ATOM 139 CA TYR A 13 -2.308 11.522 -3.089 1.00 0.00 C ATOM 140 C TYR A 13 -3.419 10.619 -2.562 1.00 0.00 C ATOM 141 O TYR A 13 -3.996 10.876 -1.506 1.00 0.00 O ATOM 142 CB TYR A 13 -1.052 11.358 -2.231 1.00 0.00 C ATOM 143 CG TYR A 13 0.081 12.275 -2.634 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.206 13.542 -2.080 1.00 0.00 C ATOM 145 CD2 TYR A 13 1.027 11.873 -3.569 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.239 14.384 -2.446 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.064 12.706 -3.940 1.00 0.00 C ATOM 148 CZ TYR A 13 2.166 13.961 -3.376 1.00 0.00 C ATOM 149 OH TYR A 13 3.197 14.795 -3.742 1.00 0.00 O ATOM 0 H TYR A 13 -2.514 13.432 -2.248 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.081 11.228 -4.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.307 11.547 -1.188 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.712 10.324 -2.294 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.517 13.875 -1.350 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.950 10.892 -4.013 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.320 15.367 -2.007 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.791 12.377 -4.668 1.00 0.00 H new ATOM 0 HH TYR A 13 3.426 15.381 -2.991 1.00 0.00 H new ATOM 159 N LYS A 14 -3.712 9.558 -3.307 1.00 0.00 N ATOM 160 CA LYS A 14 -4.752 8.613 -2.917 1.00 0.00 C ATOM 161 C LYS A 14 -4.327 7.181 -3.221 1.00 0.00 C ATOM 162 O LYS A 14 -4.252 6.777 -4.382 1.00 0.00 O ATOM 163 CB LYS A 14 -6.060 8.934 -3.644 1.00 0.00 C ATOM 164 CG LYS A 14 -7.138 7.882 -3.449 1.00 0.00 C ATOM 165 CD LYS A 14 -7.976 8.164 -2.214 1.00 0.00 C ATOM 166 CE LYS A 14 -8.507 6.880 -1.595 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.723 7.124 -0.770 1.00 0.00 N ATOM 0 H LYS A 14 -3.244 9.331 -4.184 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.909 8.706 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.435 9.895 -3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.857 9.041 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.782 7.853 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.676 6.899 -3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.375 8.701 -1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.810 8.813 -2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.741 6.166 -2.384 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.732 6.428 -0.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.572 6.753 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.910 8.146 -0.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.538 6.644 -1.202 1.00 0.00 H new ATOM 181 N CYS A 15 -4.050 6.415 -2.171 1.00 0.00 N ATOM 182 CA CYS A 15 -3.633 5.026 -2.325 1.00 0.00 C ATOM 183 C CYS A 15 -4.655 4.239 -3.141 1.00 0.00 C ATOM 184 O CYS A 15 -5.858 4.316 -2.889 1.00 0.00 O ATOM 185 CB CYS A 15 -3.446 4.373 -0.954 1.00 0.00 C ATOM 186 SG CYS A 15 -3.172 2.573 -1.020 1.00 0.00 S ATOM 0 H CYS A 15 -4.107 6.733 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.682 5.015 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.598 4.841 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.327 4.574 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.896 2.327 -1.002 1.00 0.00 H new ATOM 191 N SER A 16 -4.167 3.483 -4.119 1.00 0.00 N ATOM 192 CA SER A 16 -5.037 2.684 -4.974 1.00 0.00 C ATOM 193 C SER A 16 -5.004 1.215 -4.562 1.00 0.00 C ATOM 194 O SER A 16 -4.909 0.324 -5.406 1.00 0.00 O ATOM 195 CB SER A 16 -4.617 2.824 -6.438 1.00 0.00 C ATOM 196 OG SER A 16 -5.583 2.252 -7.303 1.00 0.00 O ATOM 0 H SER A 16 -3.174 3.407 -4.339 1.00 0.00 H new ATOM 0 HA SER A 16 -6.056 3.053 -4.859 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.484 3.878 -6.682 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.654 2.338 -6.591 1.00 0.00 H new ATOM 0 HG SER A 16 -5.722 1.312 -7.062 1.00 0.00 H new ATOM 202 N ASP A 17 -5.084 0.971 -3.259 1.00 0.00 N ATOM 203 CA ASP A 17 -5.064 -0.389 -2.733 1.00 0.00 C ATOM 204 C ASP A 17 -6.159 -0.584 -1.689 1.00 0.00 C ATOM 205 O ASP A 17 -6.902 -1.566 -1.729 1.00 0.00 O ATOM 206 CB ASP A 17 -3.698 -0.702 -2.122 1.00 0.00 C ATOM 207 CG ASP A 17 -2.564 -0.514 -3.110 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.735 -0.891 -4.288 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.506 0.012 -2.705 1.00 0.00 O ATOM 0 H ASP A 17 -5.163 1.697 -2.547 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.249 -1.075 -3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.534 -0.058 -1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.693 -1.730 -1.759 1.00 0.00 H new ATOM 214 N CYS A 18 -6.254 0.357 -0.756 1.00 0.00 N ATOM 215 CA CYS A 18 -7.257 0.289 0.300 1.00 0.00 C ATOM 216 C CYS A 18 -8.170 1.510 0.263 1.00 0.00 C ATOM 217 O CYS A 18 -9.393 1.386 0.302 1.00 0.00 O ATOM 218 CB CYS A 18 -6.580 0.186 1.669 1.00 0.00 C ATOM 219 SG CYS A 18 -5.413 1.538 2.025 1.00 0.00 S ATOM 0 H CYS A 18 -5.648 1.176 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.864 -0.601 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.348 0.171 2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.048 -0.764 1.729 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.195 1.118 1.849 1.00 0.00 H new ATOM 224 N GLY A 19 -7.566 2.692 0.186 1.00 0.00 N ATOM 225 CA GLY A 19 -8.339 3.920 0.143 1.00 0.00 C ATOM 226 C GLY A 19 -7.841 4.953 1.135 1.00 0.00 C ATOM 227 O GLY A 19 -8.634 5.607 1.812 1.00 0.00 O ATOM 0 H GLY A 19 -6.555 2.821 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.297 4.337 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.385 3.695 0.352 1.00 0.00 H new ATOM 231 N LYS A 20 -6.524 5.099 1.223 1.00 0.00 N ATOM 232 CA LYS A 20 -5.920 6.059 2.140 1.00 0.00 C ATOM 233 C LYS A 20 -5.202 7.165 1.373 1.00 0.00 C ATOM 234 O LYS A 20 -4.334 6.896 0.543 1.00 0.00 O ATOM 235 CB LYS A 20 -4.937 5.353 3.076 1.00 0.00 C ATOM 236 CG LYS A 20 -5.581 4.822 4.345 1.00 0.00 C ATOM 237 CD LYS A 20 -4.730 3.743 4.993 1.00 0.00 C ATOM 238 CE LYS A 20 -5.031 3.613 6.479 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.724 2.248 6.989 1.00 0.00 N ATOM 0 H LYS A 20 -5.854 4.565 0.670 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.717 6.509 2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.470 4.526 2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.142 6.048 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.730 5.641 5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.567 4.419 4.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.912 2.789 4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.675 3.978 4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.447 4.348 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.082 3.840 6.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.942 2.200 8.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.299 1.549 6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.716 2.041 6.841 1.00 0.00 H new ATOM 253 N ALA A 21 -5.569 8.411 1.658 1.00 0.00 N ATOM 254 CA ALA A 21 -4.958 9.557 0.998 1.00 0.00 C ATOM 255 C ALA A 21 -3.916 10.217 1.896 1.00 0.00 C ATOM 256 O ALA A 21 -3.907 10.009 3.109 1.00 0.00 O ATOM 257 CB ALA A 21 -6.024 10.565 0.595 1.00 0.00 C ATOM 0 H ALA A 21 -6.287 8.651 2.342 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.453 9.201 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.553 11.416 0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.729 10.095 -0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.555 10.908 1.483 1.00 0.00 H new ATOM 263 N PHE A 22 -3.040 11.012 1.292 1.00 0.00 N ATOM 264 CA PHE A 22 -1.992 11.701 2.037 1.00 0.00 C ATOM 265 C PHE A 22 -1.736 13.089 1.458 1.00 0.00 C ATOM 266 O PHE A 22 -2.265 13.443 0.404 1.00 0.00 O ATOM 267 CB PHE A 22 -0.700 10.882 2.018 1.00 0.00 C ATOM 268 CG PHE A 22 -0.882 9.464 2.479 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.520 8.535 1.672 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.417 9.060 3.720 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.689 7.229 2.093 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.583 7.755 4.146 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.221 6.840 3.332 1.00 0.00 C ATOM 0 H PHE A 22 -3.034 11.196 0.289 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.328 11.813 3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.297 10.877 1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.039 11.370 2.653 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.890 8.835 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.081 9.772 4.362 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.186 6.515 1.454 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.214 7.452 5.115 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.354 5.821 3.664 1.00 0.00 H new ATOM 283 N THR A 23 -0.920 13.873 2.156 1.00 0.00 N ATOM 284 CA THR A 23 -0.594 15.223 1.713 1.00 0.00 C ATOM 285 C THR A 23 0.805 15.282 1.111 1.00 0.00 C ATOM 286 O THR A 23 1.083 16.111 0.245 1.00 0.00 O ATOM 287 CB THR A 23 -0.683 16.232 2.875 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.006 16.231 3.423 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.325 17.633 2.403 1.00 0.00 C ATOM 0 H THR A 23 -0.473 13.596 3.030 1.00 0.00 H new ATOM 0 HA THR A 23 -1.326 15.491 0.951 1.00 0.00 H new ATOM 0 HB THR A 23 0.029 15.932 3.644 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.055 16.873 4.162 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.395 18.328 3.240 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.693 17.636 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.016 17.940 1.618 1.00 0.00 H new ATOM 297 N ARG A 24 1.681 14.396 1.574 1.00 0.00 N ATOM 298 CA ARG A 24 3.052 14.348 1.080 1.00 0.00 C ATOM 299 C ARG A 24 3.352 12.996 0.440 1.00 0.00 C ATOM 300 O ARG A 24 2.575 12.050 0.569 1.00 0.00 O ATOM 301 CB ARG A 24 4.037 14.614 2.221 1.00 0.00 C ATOM 302 CG ARG A 24 3.943 16.020 2.790 1.00 0.00 C ATOM 303 CD ARG A 24 4.178 17.073 1.718 1.00 0.00 C ATOM 304 NE ARG A 24 4.482 18.380 2.292 1.00 0.00 N ATOM 305 CZ ARG A 24 4.589 19.492 1.573 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.417 19.454 0.259 1.00 0.00 N ATOM 307 NH2 ARG A 24 4.869 20.645 2.168 1.00 0.00 N ATOM 0 H ARG A 24 1.466 13.702 2.290 1.00 0.00 H new ATOM 0 HA ARG A 24 3.166 15.123 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.857 13.895 3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.052 14.444 1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.960 16.168 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.677 16.141 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.001 16.759 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.293 17.151 1.087 1.00 0.00 H new ATOM 0 HE ARG A 24 4.620 18.443 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.202 18.570 -0.202 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.500 20.309 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.002 20.678 3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.951 21.498 1.615 1.00 0.00 H new ATOM 321 N LYS A 25 4.483 12.913 -0.252 1.00 0.00 N ATOM 322 CA LYS A 25 4.888 11.678 -0.912 1.00 0.00 C ATOM 323 C LYS A 25 5.179 10.584 0.110 1.00 0.00 C ATOM 324 O LYS A 25 4.530 9.538 0.116 1.00 0.00 O ATOM 325 CB LYS A 25 6.124 11.921 -1.781 1.00 0.00 C ATOM 326 CG LYS A 25 5.796 12.366 -3.195 1.00 0.00 C ATOM 327 CD LYS A 25 5.410 11.189 -4.075 1.00 0.00 C ATOM 328 CE LYS A 25 5.476 11.551 -5.551 1.00 0.00 C ATOM 329 NZ LYS A 25 6.861 11.444 -6.087 1.00 0.00 N ATOM 0 H LYS A 25 5.136 13.688 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 25 4.065 11.348 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.748 12.678 -1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.713 11.005 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.978 13.086 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.657 12.876 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.076 10.350 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.401 10.862 -3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.816 10.893 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.109 12.568 -5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.864 11.699 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.486 12.091 -5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.202 10.468 -5.976 1.00 0.00 H new ATOM 343 N SER A 26 6.158 10.833 0.974 1.00 0.00 N ATOM 344 CA SER A 26 6.536 9.869 2.000 1.00 0.00 C ATOM 345 C SER A 26 5.302 9.308 2.700 1.00 0.00 C ATOM 346 O SER A 26 5.073 8.099 2.706 1.00 0.00 O ATOM 347 CB SER A 26 7.466 10.521 3.025 1.00 0.00 C ATOM 348 OG SER A 26 8.597 11.097 2.395 1.00 0.00 O ATOM 0 H SER A 26 6.704 11.695 0.984 1.00 0.00 H new ATOM 0 HA SER A 26 7.062 9.047 1.515 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.923 11.289 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.791 9.776 3.751 1.00 0.00 H new ATOM 0 HG SER A 26 9.174 11.508 3.072 1.00 0.00 H new ATOM 354 N GLY A 27 4.509 10.197 3.290 1.00 0.00 N ATOM 355 CA GLY A 27 3.307 9.773 3.985 1.00 0.00 C ATOM 356 C GLY A 27 2.646 8.580 3.325 1.00 0.00 C ATOM 357 O GLY A 27 2.176 7.665 4.004 1.00 0.00 O ATOM 0 H GLY A 27 4.677 11.203 3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.557 9.522 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.600 10.602 4.021 1.00 0.00 H new ATOM 361 N LEU A 28 2.606 8.588 1.997 1.00 0.00 N ATOM 362 CA LEU A 28 1.994 7.498 1.243 1.00 0.00 C ATOM 363 C LEU A 28 2.995 6.371 1.007 1.00 0.00 C ATOM 364 O LEU A 28 2.712 5.207 1.291 1.00 0.00 O ATOM 365 CB LEU A 28 1.464 8.013 -0.096 1.00 0.00 C ATOM 366 CG LEU A 28 1.135 6.947 -1.142 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.154 6.225 -0.782 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.031 7.573 -2.526 1.00 0.00 C ATOM 0 H LEU A 28 2.990 9.336 1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 1.163 7.105 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.564 8.598 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.203 8.693 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 28 1.944 6.216 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.372 5.470 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.042 5.744 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.973 6.943 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.796 6.800 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.242 8.325 -2.527 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.980 8.042 -2.785 1.00 0.00 H new ATOM 380 N HIS A 29 4.166 6.725 0.488 1.00 0.00 N ATOM 381 CA HIS A 29 5.210 5.744 0.217 1.00 0.00 C ATOM 382 C HIS A 29 5.332 4.748 1.366 1.00 0.00 C ATOM 383 O HIS A 29 5.375 3.537 1.149 1.00 0.00 O ATOM 384 CB HIS A 29 6.550 6.443 -0.011 1.00 0.00 C ATOM 385 CG HIS A 29 6.749 6.913 -1.420 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.300 8.137 -1.734 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.468 6.314 -2.601 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.348 8.272 -3.047 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.849 7.179 -3.597 1.00 0.00 N ATOM 0 H HIS A 29 4.416 7.684 0.247 1.00 0.00 H new ATOM 0 HA HIS A 29 4.935 5.199 -0.686 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.624 7.297 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.357 5.759 0.252 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.026 5.338 -2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.730 9.130 -3.580 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.761 7.006 -4.598 1.00 0.00 H new ATOM 397 N ILE A 30 5.388 5.267 2.588 1.00 0.00 N ATOM 398 CA ILE A 30 5.504 4.423 3.771 1.00 0.00 C ATOM 399 C ILE A 30 4.290 3.512 3.918 1.00 0.00 C ATOM 400 O ILE A 30 4.426 2.311 4.154 1.00 0.00 O ATOM 401 CB ILE A 30 5.658 5.266 5.051 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.899 6.155 4.956 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.739 4.363 6.273 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.817 7.400 5.812 1.00 0.00 C ATOM 0 H ILE A 30 5.355 6.267 2.785 1.00 0.00 H new ATOM 0 HA ILE A 30 6.398 3.814 3.637 1.00 0.00 H new ATOM 0 HB ILE A 30 4.782 5.907 5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.774 5.577 5.253 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.048 6.448 3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.848 4.973 7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.829 3.768 6.347 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.599 3.700 6.179 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.731 7.983 5.695 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.962 8.000 5.501 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.699 7.116 6.858 1.00 0.00 H new ATOM 416 N HIS A 31 3.102 4.091 3.776 1.00 0.00 N ATOM 417 CA HIS A 31 1.862 3.331 3.890 1.00 0.00 C ATOM 418 C HIS A 31 1.796 2.236 2.830 1.00 0.00 C ATOM 419 O HIS A 31 1.127 1.220 3.015 1.00 0.00 O ATOM 420 CB HIS A 31 0.655 4.260 3.756 1.00 0.00 C ATOM 421 CG HIS A 31 -0.588 3.564 3.294 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.326 2.726 4.103 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.223 3.587 2.099 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.360 2.262 3.424 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.321 2.770 2.206 1.00 0.00 N ATOM 0 H HIS A 31 2.972 5.084 3.582 1.00 0.00 H new ATOM 0 HA HIS A 31 1.842 2.862 4.874 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.461 4.731 4.719 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.897 5.058 3.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.922 4.144 1.224 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.110 1.582 3.801 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.997 2.585 1.465 1.00 0.00 H new ATOM 433 N GLN A 32 2.495 2.451 1.720 1.00 0.00 N ATOM 434 CA GLN A 32 2.514 1.483 0.630 1.00 0.00 C ATOM 435 C GLN A 32 3.490 0.349 0.926 1.00 0.00 C ATOM 436 O GLN A 32 3.541 -0.643 0.200 1.00 0.00 O ATOM 437 CB GLN A 32 2.893 2.169 -0.684 1.00 0.00 C ATOM 438 CG GLN A 32 1.964 3.311 -1.064 1.00 0.00 C ATOM 439 CD GLN A 32 0.682 2.829 -1.714 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.341 2.662 -1.049 1.00 0.00 O ATOM 441 NE2 GLN A 32 0.731 2.602 -3.022 1.00 0.00 N ATOM 0 H GLN A 32 3.055 3.287 1.552 1.00 0.00 H new ATOM 0 HA GLN A 32 1.513 1.061 0.535 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.911 2.551 -0.605 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.892 1.429 -1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.720 3.888 -0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.482 3.984 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.600 2.754 -3.534 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.101 2.276 -3.515 1.00 0.00 H new ATOM 450 N GLN A 33 4.264 0.505 1.995 1.00 0.00 N ATOM 451 CA GLN A 33 5.240 -0.505 2.385 1.00 0.00 C ATOM 452 C GLN A 33 4.563 -1.667 3.105 1.00 0.00 C ATOM 453 O GLN A 33 5.230 -2.567 3.615 1.00 0.00 O ATOM 454 CB GLN A 33 6.313 0.112 3.285 1.00 0.00 C ATOM 455 CG GLN A 33 7.183 1.138 2.578 1.00 0.00 C ATOM 456 CD GLN A 33 8.560 1.262 3.198 1.00 0.00 C ATOM 457 OE1 GLN A 33 9.059 0.326 3.824 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.185 2.422 3.028 1.00 0.00 N ATOM 0 H GLN A 33 4.234 1.321 2.606 1.00 0.00 H new ATOM 0 HA GLN A 33 5.711 -0.887 1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.830 0.585 4.140 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.948 -0.683 3.677 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.285 0.861 1.529 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.688 2.109 2.605 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.735 3.171 2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.115 2.563 3.423 1.00 0.00 H new ATOM 467 N SER A 34 3.235 -1.640 3.142 1.00 0.00 N ATOM 468 CA SER A 34 2.467 -2.689 3.803 1.00 0.00 C ATOM 469 C SER A 34 1.365 -3.214 2.888 1.00 0.00 C ATOM 470 O SER A 34 0.341 -3.715 3.355 1.00 0.00 O ATOM 471 CB SER A 34 1.858 -2.162 5.104 1.00 0.00 C ATOM 472 OG SER A 34 1.160 -0.948 4.885 1.00 0.00 O ATOM 0 H SER A 34 2.668 -0.903 2.722 1.00 0.00 H new ATOM 0 HA SER A 34 3.145 -3.511 4.034 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.178 -2.906 5.519 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.646 -2.004 5.840 1.00 0.00 H new ATOM 0 HG SER A 34 0.779 -0.633 5.731 1.00 0.00 H new ATOM 478 N HIS A 35 1.582 -3.095 1.582 1.00 0.00 N ATOM 479 CA HIS A 35 0.608 -3.558 0.600 1.00 0.00 C ATOM 480 C HIS A 35 1.220 -4.613 -0.317 1.00 0.00 C ATOM 481 O HIS A 35 0.814 -4.760 -1.470 1.00 0.00 O ATOM 482 CB HIS A 35 0.091 -2.383 -0.230 1.00 0.00 C ATOM 483 CG HIS A 35 -1.055 -1.658 0.407 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.189 -2.295 0.862 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.236 -0.341 0.665 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.019 -1.403 1.371 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.464 -0.209 1.264 1.00 0.00 N ATOM 0 H HIS A 35 2.423 -2.682 1.179 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.226 -4.009 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.907 -1.680 -0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.220 -2.749 -1.208 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.361 -3.299 0.813 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.543 0.457 0.441 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.987 -1.614 1.801 1.00 0.00 H new