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 90:sc= 0.594 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.138 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.68 X(o=-0.55,f=-0.24) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0993 K(o=-0.55,f=-1.8!) USER MOD Set 1.5: A 34 SER OG : rot -79:sc= 1.22 USER MOD Set 1.6: A 35 HIS : no HE2:sc= -0.649 K(o=-0.55,f=-1.8!) 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 SER OG : rot -55:sc= 0.505 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.732 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 :FLIP no HE2:sc= -0.123 F(o=-0.85,f=-0.12) USER MOD Single : A 33 GLN : amide:sc= -3.11 K(o=-3.1,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -4.036 15.436 -2.648 1.00 0.00 N ATOM 125 CA PRO A 12 -3.357 15.254 -3.934 1.00 0.00 C ATOM 126 C PRO A 12 -2.791 13.848 -4.096 1.00 0.00 C ATOM 127 O PRO A 12 -2.566 13.384 -5.214 1.00 0.00 O ATOM 128 CB PRO A 12 -2.225 16.284 -3.887 1.00 0.00 C ATOM 129 CG PRO A 12 -1.964 16.493 -2.435 1.00 0.00 C ATOM 130 CD PRO A 12 -3.292 16.334 -1.748 1.00 0.00 C ATOM 0 HA PRO A 12 -4.037 15.386 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.336 15.919 -4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.516 17.214 -4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.242 15.768 -2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.546 17.483 -2.252 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.181 15.904 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.799 17.291 -1.626 1.00 0.00 H new ATOM 138 N TYR A 13 -2.563 13.174 -2.974 1.00 0.00 N ATOM 139 CA TYR A 13 -2.021 11.820 -2.993 1.00 0.00 C ATOM 140 C TYR A 13 -3.012 10.828 -2.393 1.00 0.00 C ATOM 141 O TYR A 13 -3.773 11.163 -1.485 1.00 0.00 O ATOM 142 CB TYR A 13 -0.700 11.767 -2.223 1.00 0.00 C ATOM 143 CG TYR A 13 0.257 12.880 -2.584 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.832 12.946 -3.847 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.587 13.866 -1.662 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.707 13.961 -4.182 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.460 14.885 -1.988 1.00 0.00 C ATOM 148 CZ TYR A 13 2.018 14.929 -3.249 1.00 0.00 C ATOM 149 OH TYR A 13 2.889 15.942 -3.577 1.00 0.00 O ATOM 0 H TYR A 13 -2.745 13.543 -2.041 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.841 11.542 -4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.910 11.812 -1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.217 10.808 -2.412 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.591 12.190 -4.580 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.153 13.835 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.145 13.997 -5.168 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.705 15.644 -1.259 1.00 0.00 H new ATOM 0 HH TYR A 13 2.999 16.540 -2.809 1.00 0.00 H new ATOM 159 N LYS A 14 -2.998 9.603 -2.908 1.00 0.00 N ATOM 160 CA LYS A 14 -3.893 8.559 -2.424 1.00 0.00 C ATOM 161 C LYS A 14 -3.446 7.187 -2.917 1.00 0.00 C ATOM 162 O LYS A 14 -3.116 7.015 -4.091 1.00 0.00 O ATOM 163 CB LYS A 14 -5.327 8.835 -2.883 1.00 0.00 C ATOM 164 CG LYS A 14 -6.340 7.837 -2.347 1.00 0.00 C ATOM 165 CD LYS A 14 -7.535 7.702 -3.276 1.00 0.00 C ATOM 166 CE LYS A 14 -8.615 8.720 -2.946 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.787 8.601 -3.857 1.00 0.00 N ATOM 0 H LYS A 14 -2.376 9.309 -3.661 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.859 8.563 -1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.614 9.838 -2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.359 8.823 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.863 6.865 -2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.679 8.155 -1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.211 7.835 -4.308 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.946 6.696 -3.198 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.941 8.582 -1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.200 9.725 -3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.501 9.312 -3.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.481 8.758 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.199 7.650 -3.770 1.00 0.00 H new ATOM 181 N CYS A 15 -3.437 6.212 -2.013 1.00 0.00 N ATOM 182 CA CYS A 15 -3.031 4.855 -2.356 1.00 0.00 C ATOM 183 C CYS A 15 -4.036 4.209 -3.306 1.00 0.00 C ATOM 184 O CYS A 15 -5.245 4.260 -3.075 1.00 0.00 O ATOM 185 CB CYS A 15 -2.892 4.007 -1.090 1.00 0.00 C ATOM 186 SG CYS A 15 -2.669 2.227 -1.408 1.00 0.00 S ATOM 0 H CYS A 15 -3.707 6.337 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.065 4.908 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.042 4.371 -0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.780 4.147 -0.473 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.401 1.961 -1.518 1.00 0.00 H new ATOM 191 N SER A 16 -3.528 3.604 -4.374 1.00 0.00 N ATOM 192 CA SER A 16 -4.381 2.951 -5.361 1.00 0.00 C ATOM 193 C SER A 16 -4.519 1.462 -5.060 1.00 0.00 C ATOM 194 O SER A 16 -4.564 0.635 -5.971 1.00 0.00 O ATOM 195 CB SER A 16 -3.812 3.148 -6.767 1.00 0.00 C ATOM 196 OG SER A 16 -4.721 2.691 -7.754 1.00 0.00 O ATOM 0 H SER A 16 -2.530 3.552 -4.579 1.00 0.00 H new ATOM 0 HA SER A 16 -5.370 3.407 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.594 4.203 -6.930 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.869 2.610 -6.860 1.00 0.00 H new ATOM 0 HG SER A 16 -4.953 1.756 -7.577 1.00 0.00 H new ATOM 202 N ASP A 17 -4.586 1.128 -3.776 1.00 0.00 N ATOM 203 CA ASP A 17 -4.720 -0.261 -3.353 1.00 0.00 C ATOM 204 C ASP A 17 -5.908 -0.430 -2.411 1.00 0.00 C ATOM 205 O ASP A 17 -6.731 -1.328 -2.587 1.00 0.00 O ATOM 206 CB ASP A 17 -3.438 -0.733 -2.666 1.00 0.00 C ATOM 207 CG ASP A 17 -3.305 -2.243 -2.663 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.008 -2.900 -1.866 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.499 -2.770 -3.458 1.00 0.00 O ATOM 0 H ASP A 17 -4.550 1.800 -3.010 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.893 -0.870 -4.240 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.577 -0.296 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.424 -0.368 -1.639 1.00 0.00 H new ATOM 214 N CYS A 18 -5.990 0.439 -1.409 1.00 0.00 N ATOM 215 CA CYS A 18 -7.076 0.386 -0.437 1.00 0.00 C ATOM 216 C CYS A 18 -7.966 1.622 -0.548 1.00 0.00 C ATOM 217 O CYS A 18 -9.190 1.516 -0.590 1.00 0.00 O ATOM 218 CB CYS A 18 -6.514 0.274 0.981 1.00 0.00 C ATOM 219 SG CYS A 18 -5.274 1.544 1.392 1.00 0.00 S ATOM 0 H CYS A 18 -5.317 1.189 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.680 -0.496 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.337 0.341 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.064 -0.711 1.105 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.431 1.661 0.409 1.00 0.00 H new ATOM 224 N GLY A 19 -7.339 2.793 -0.595 1.00 0.00 N ATOM 225 CA GLY A 19 -8.088 4.032 -0.700 1.00 0.00 C ATOM 226 C GLY A 19 -7.788 4.989 0.436 1.00 0.00 C ATOM 227 O GLY A 19 -8.700 5.486 1.097 1.00 0.00 O ATOM 0 H GLY A 19 -6.326 2.906 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.854 4.515 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.155 3.808 -0.710 1.00 0.00 H new ATOM 231 N LYS A 20 -6.505 5.249 0.666 1.00 0.00 N ATOM 232 CA LYS A 20 -6.086 6.153 1.730 1.00 0.00 C ATOM 233 C LYS A 20 -5.405 7.391 1.156 1.00 0.00 C ATOM 234 O LYS A 20 -4.388 7.289 0.470 1.00 0.00 O ATOM 235 CB LYS A 20 -5.136 5.435 2.692 1.00 0.00 C ATOM 236 CG LYS A 20 -5.847 4.720 3.828 1.00 0.00 C ATOM 237 CD LYS A 20 -4.993 3.602 4.404 1.00 0.00 C ATOM 238 CE LYS A 20 -5.851 2.500 5.007 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.039 1.538 5.802 1.00 0.00 N ATOM 0 H LYS A 20 -5.737 4.846 0.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.975 6.469 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.544 4.711 2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.439 6.161 3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.090 5.435 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.790 4.310 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.361 3.185 3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.329 4.007 5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.616 2.943 5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.369 1.966 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.660 0.803 6.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.325 1.096 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.564 2.042 6.578 1.00 0.00 H new ATOM 253 N ALA A 21 -5.971 8.558 1.442 1.00 0.00 N ATOM 254 CA ALA A 21 -5.417 9.816 0.957 1.00 0.00 C ATOM 255 C ALA A 21 -4.374 10.365 1.924 1.00 0.00 C ATOM 256 O ALA A 21 -4.579 10.367 3.138 1.00 0.00 O ATOM 257 CB ALA A 21 -6.527 10.834 0.740 1.00 0.00 C ATOM 0 H ALA A 21 -6.814 8.659 2.008 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.925 9.624 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.098 11.768 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.234 10.450 0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.045 11.014 1.682 1.00 0.00 H new ATOM 263 N PHE A 22 -3.255 10.830 1.379 1.00 0.00 N ATOM 264 CA PHE A 22 -2.179 11.381 2.194 1.00 0.00 C ATOM 265 C PHE A 22 -1.900 12.833 1.818 1.00 0.00 C ATOM 266 O PHE A 22 -2.285 13.294 0.742 1.00 0.00 O ATOM 267 CB PHE A 22 -0.907 10.547 2.030 1.00 0.00 C ATOM 268 CG PHE A 22 -1.135 9.070 2.182 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.471 8.291 1.087 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.014 8.461 3.421 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.681 6.932 1.223 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.223 7.102 3.564 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.558 6.337 2.464 1.00 0.00 C ATOM 0 H PHE A 22 -3.070 10.836 0.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.495 11.348 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.479 10.741 1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.172 10.871 2.767 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.570 8.751 0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.753 9.055 4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.941 6.336 0.361 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.124 6.639 4.535 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.724 5.275 2.574 1.00 0.00 H new ATOM 283 N THR A 23 -1.227 13.552 2.712 1.00 0.00 N ATOM 284 CA THR A 23 -0.897 14.952 2.476 1.00 0.00 C ATOM 285 C THR A 23 0.475 15.092 1.828 1.00 0.00 C ATOM 286 O THR A 23 0.657 15.878 0.899 1.00 0.00 O ATOM 287 CB THR A 23 -0.920 15.763 3.785 1.00 0.00 C ATOM 288 OG1 THR A 23 0.146 15.340 4.642 1.00 0.00 O ATOM 289 CG2 THR A 23 -2.251 15.594 4.503 1.00 0.00 C ATOM 0 H THR A 23 -0.900 13.187 3.607 1.00 0.00 H new ATOM 0 HA THR A 23 -1.656 15.346 1.800 1.00 0.00 H new ATOM 0 HB THR A 23 -0.790 16.816 3.536 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.126 15.862 5.471 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.244 16.176 5.425 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.058 15.943 3.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.406 14.541 4.740 1.00 0.00 H new ATOM 297 N ARG A 24 1.440 14.323 2.325 1.00 0.00 N ATOM 298 CA ARG A 24 2.797 14.363 1.794 1.00 0.00 C ATOM 299 C ARG A 24 3.111 13.092 1.009 1.00 0.00 C ATOM 300 O ARG A 24 2.499 12.046 1.229 1.00 0.00 O ATOM 301 CB ARG A 24 3.807 14.535 2.931 1.00 0.00 C ATOM 302 CG ARG A 24 3.438 15.637 3.911 1.00 0.00 C ATOM 303 CD ARG A 24 4.301 15.582 5.161 1.00 0.00 C ATOM 304 NE ARG A 24 4.302 16.852 5.882 1.00 0.00 N ATOM 305 CZ ARG A 24 4.686 16.978 7.148 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.099 15.918 7.828 1.00 0.00 N ATOM 307 NH2 ARG A 24 4.658 18.168 7.735 1.00 0.00 N ATOM 0 H ARG A 24 1.307 13.666 3.094 1.00 0.00 H new ATOM 0 HA ARG A 24 2.871 15.215 1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.896 13.593 3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.787 14.752 2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.555 16.608 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.388 15.543 4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.937 14.792 5.818 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.323 15.321 4.885 1.00 0.00 H new ATOM 0 HE ARG A 24 3.991 17.688 5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.123 15.002 7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.393 16.018 8.800 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.342 18.986 7.214 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.953 18.264 8.707 1.00 0.00 H new ATOM 321 N LYS A 25 4.068 13.191 0.093 1.00 0.00 N ATOM 322 CA LYS A 25 4.465 12.051 -0.725 1.00 0.00 C ATOM 323 C LYS A 25 4.906 10.881 0.149 1.00 0.00 C ATOM 324 O LYS A 25 4.394 9.769 0.019 1.00 0.00 O ATOM 325 CB LYS A 25 5.597 12.448 -1.675 1.00 0.00 C ATOM 326 CG LYS A 25 5.158 13.383 -2.788 1.00 0.00 C ATOM 327 CD LYS A 25 4.592 12.615 -3.970 1.00 0.00 C ATOM 328 CE LYS A 25 5.694 12.130 -4.900 1.00 0.00 C ATOM 329 NZ LYS A 25 5.144 11.472 -6.117 1.00 0.00 N ATOM 0 H LYS A 25 4.583 14.049 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 25 3.601 11.738 -1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.390 12.927 -1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.023 11.547 -2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.406 14.074 -2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.006 13.984 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.017 11.762 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.902 13.253 -4.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.318 12.974 -5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.336 11.429 -4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.927 11.156 -6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.569 10.651 -5.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.552 12.148 -6.640 1.00 0.00 H new ATOM 343 N SER A 26 5.858 11.140 1.040 1.00 0.00 N ATOM 344 CA SER A 26 6.370 10.108 1.934 1.00 0.00 C ATOM 345 C SER A 26 5.227 9.310 2.553 1.00 0.00 C ATOM 346 O SER A 26 5.226 8.080 2.525 1.00 0.00 O ATOM 347 CB SER A 26 7.224 10.737 3.036 1.00 0.00 C ATOM 348 OG SER A 26 8.560 10.925 2.602 1.00 0.00 O ATOM 0 H SER A 26 6.290 12.056 1.162 1.00 0.00 H new ATOM 0 HA SER A 26 6.989 9.428 1.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.796 11.695 3.330 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.212 10.098 3.919 1.00 0.00 H new ATOM 0 HG SER A 26 9.085 11.330 3.324 1.00 0.00 H new ATOM 354 N GLY A 27 4.252 10.021 3.113 1.00 0.00 N ATOM 355 CA GLY A 27 3.116 9.364 3.732 1.00 0.00 C ATOM 356 C GLY A 27 2.628 8.174 2.931 1.00 0.00 C ATOM 357 O GLY A 27 2.394 7.098 3.483 1.00 0.00 O ATOM 0 H GLY A 27 4.229 11.040 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.392 9.035 4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.303 10.081 3.844 1.00 0.00 H new ATOM 361 N LEU A 28 2.471 8.365 1.625 1.00 0.00 N ATOM 362 CA LEU A 28 2.005 7.299 0.746 1.00 0.00 C ATOM 363 C LEU A 28 3.115 6.287 0.481 1.00 0.00 C ATOM 364 O LEU A 28 2.894 5.077 0.542 1.00 0.00 O ATOM 365 CB LEU A 28 1.505 7.883 -0.577 1.00 0.00 C ATOM 366 CG LEU A 28 1.358 6.895 -1.734 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.369 5.797 -1.376 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.921 7.617 -3.000 1.00 0.00 C ATOM 0 H LEU A 28 2.660 9.249 1.152 1.00 0.00 H new ATOM 0 HA LEU A 28 1.182 6.786 1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.537 8.352 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.191 8.672 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 28 2.329 6.435 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.277 5.103 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.724 5.260 -0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.604 6.239 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.822 6.898 -3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.038 8.105 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.666 8.366 -3.267 1.00 0.00 H new ATOM 380 N HIS A 29 4.310 6.791 0.190 1.00 0.00 N ATOM 381 CA HIS A 29 5.457 5.931 -0.081 1.00 0.00 C ATOM 382 C HIS A 29 5.627 4.889 1.020 1.00 0.00 C ATOM 383 O HIS A 29 5.823 3.705 0.743 1.00 0.00 O ATOM 384 CB HIS A 29 6.730 6.768 -0.208 1.00 0.00 C ATOM 385 CG HIS A 29 6.814 7.540 -1.489 1.00 0.00 C ATOM 386 ND1 HIS A 29 6.582 7.161 -2.768 1.00 0.00 N flip ATOM 387 CD2 HIS A 29 7.177 8.869 -1.544 1.00 0.00 C flip ATOM 388 CE1 HIS A 29 6.805 8.257 -3.564 1.00 0.00 C flip ATOM 389 NE2 HIS A 29 7.162 9.275 -2.801 1.00 0.00 N flip ATOM 0 H HIS A 29 4.509 7.790 0.136 1.00 0.00 H new ATOM 0 HA HIS A 29 5.277 5.413 -1.023 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.783 7.463 0.630 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.596 6.111 -0.132 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.295 6.234 -3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.433 9.482 -0.693 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.705 8.283 -4.639 1.00 0.00 H new ATOM 397 N ILE A 30 5.552 5.337 2.269 1.00 0.00 N ATOM 398 CA ILE A 30 5.697 4.443 3.411 1.00 0.00 C ATOM 399 C ILE A 30 4.519 3.479 3.507 1.00 0.00 C ATOM 400 O ILE A 30 4.687 2.264 3.394 1.00 0.00 O ATOM 401 CB ILE A 30 5.811 5.229 4.730 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.977 6.218 4.660 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.989 4.275 5.902 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.967 7.244 5.772 1.00 0.00 C ATOM 0 H ILE A 30 5.392 6.314 2.516 1.00 0.00 H new ATOM 0 HA ILE A 30 6.615 3.877 3.254 1.00 0.00 H new ATOM 0 HB ILE A 30 4.890 5.791 4.881 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.915 5.664 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.948 6.734 3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.068 4.846 6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.130 3.606 5.961 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.896 3.688 5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.821 7.911 5.659 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.045 7.824 5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.027 6.737 6.735 1.00 0.00 H new ATOM 416 N HIS A 31 3.327 4.028 3.717 1.00 0.00 N ATOM 417 CA HIS A 31 2.120 3.217 3.826 1.00 0.00 C ATOM 418 C HIS A 31 2.154 2.056 2.836 1.00 0.00 C ATOM 419 O HIS A 31 1.817 0.924 3.182 1.00 0.00 O ATOM 420 CB HIS A 31 0.879 4.075 3.581 1.00 0.00 C ATOM 421 CG HIS A 31 -0.320 3.287 3.153 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.059 2.510 4.021 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.910 3.159 1.941 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.049 1.937 3.361 1.00 0.00 C ATOM 425 NE2 HIS A 31 -1.982 2.315 2.097 1.00 0.00 N ATOM 0 H HIS A 31 3.171 5.031 3.815 1.00 0.00 H new ATOM 0 HA HIS A 31 2.076 2.809 4.836 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.638 4.620 4.494 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.107 4.818 2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.596 3.633 1.023 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.788 1.272 3.783 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.622 2.027 1.357 1.00 0.00 H new ATOM 433 N GLN A 32 2.562 2.347 1.605 1.00 0.00 N ATOM 434 CA GLN A 32 2.637 1.327 0.565 1.00 0.00 C ATOM 435 C GLN A 32 3.241 0.037 1.111 1.00 0.00 C ATOM 436 O GLN A 32 2.730 -1.053 0.858 1.00 0.00 O ATOM 437 CB GLN A 32 3.468 1.833 -0.616 1.00 0.00 C ATOM 438 CG GLN A 32 2.672 2.669 -1.605 1.00 0.00 C ATOM 439 CD GLN A 32 1.338 2.043 -1.958 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.351 2.210 -1.240 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.300 1.316 -3.069 1.00 0.00 N ATOM 0 H GLN A 32 2.845 3.279 1.303 1.00 0.00 H new ATOM 0 HA GLN A 32 1.624 1.117 0.223 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.299 2.427 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.899 0.979 -1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.504 3.660 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.257 2.804 -2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.142 1.204 -3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.429 0.870 -3.357 1.00 0.00 H new ATOM 450 N GLN A 33 4.331 0.171 1.860 1.00 0.00 N ATOM 451 CA GLN A 33 5.005 -0.985 2.440 1.00 0.00 C ATOM 452 C GLN A 33 4.006 -1.908 3.129 1.00 0.00 C ATOM 453 O GLN A 33 4.131 -3.131 3.067 1.00 0.00 O ATOM 454 CB GLN A 33 6.072 -0.532 3.438 1.00 0.00 C ATOM 455 CG GLN A 33 5.500 -0.047 4.761 1.00 0.00 C ATOM 456 CD GLN A 33 5.326 -1.168 5.767 1.00 0.00 C ATOM 457 OE1 GLN A 33 4.210 -1.465 6.194 1.00 0.00 O ATOM 458 NE2 GLN A 33 6.430 -1.796 6.151 1.00 0.00 N ATOM 0 H GLN A 33 4.766 1.067 2.079 1.00 0.00 H new ATOM 0 HA GLN A 33 5.485 -1.538 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.755 -1.360 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.660 0.269 2.990 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.159 0.714 5.180 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.536 0.429 4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.334 -1.516 5.771 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.374 -2.558 6.826 1.00 0.00 H new ATOM 467 N SER A 34 3.014 -1.314 3.786 1.00 0.00 N ATOM 468 CA SER A 34 1.995 -2.084 4.490 1.00 0.00 C ATOM 469 C SER A 34 1.414 -3.169 3.589 1.00 0.00 C ATOM 470 O SER A 34 1.111 -4.273 4.044 1.00 0.00 O ATOM 471 CB SER A 34 0.879 -1.161 4.982 1.00 0.00 C ATOM 472 OG SER A 34 0.038 -0.763 3.913 1.00 0.00 O ATOM 0 H SER A 34 2.895 -0.303 3.845 1.00 0.00 H new ATOM 0 HA SER A 34 2.465 -2.564 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.289 -1.672 5.742 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.313 -0.280 5.455 1.00 0.00 H new ATOM 0 HG SER A 34 0.473 -0.047 3.404 1.00 0.00 H new ATOM 478 N HIS A 35 1.261 -2.847 2.309 1.00 0.00 N ATOM 479 CA HIS A 35 0.716 -3.794 1.342 1.00 0.00 C ATOM 480 C HIS A 35 1.761 -4.837 0.956 1.00 0.00 C ATOM 481 O HIS A 35 2.149 -4.940 -0.209 1.00 0.00 O ATOM 482 CB HIS A 35 0.227 -3.057 0.095 1.00 0.00 C ATOM 483 CG HIS A 35 -0.978 -2.202 0.338 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.212 -2.719 0.671 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.133 -0.858 0.296 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.075 -1.730 0.822 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.445 -0.590 0.600 1.00 0.00 N ATOM 0 H HIS A 35 1.506 -1.938 1.917 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.128 -4.305 1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.034 -2.432 -0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.006 -3.787 -0.680 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.425 -3.710 0.783 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.367 -0.132 0.066 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.118 -1.835 1.083 1.00 0.00 H new