USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 -120:sc= -1.33 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0552 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.61 K(o=-10,f=-12) USER MOD Set 1.4: A 32 GLN : amide:sc=-0.00133 X(o=-10,f=-10) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.06! C(o=-10!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -54:sc= 0.984 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= -0.0534 (180deg=-0.397) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.281 -1.224 0.230 1.00 0.00 N ATOM 141 CA TYR A 13 -6.068 -0.505 -0.138 1.00 0.00 C ATOM 142 C TYR A 13 -4.827 -1.339 0.165 1.00 0.00 C ATOM 143 O TYR A 13 -4.780 -2.063 1.160 1.00 0.00 O ATOM 144 CB TYR A 13 -5.994 0.829 0.608 1.00 0.00 C ATOM 145 CG TYR A 13 -7.280 1.621 0.560 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.526 2.522 -0.469 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.250 1.470 1.544 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.700 3.250 -0.517 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.427 2.192 1.503 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.647 3.080 0.471 1.00 0.00 C ATOM 151 OH TYR A 13 -10.818 3.802 0.428 1.00 0.00 O ATOM 0 HA TYR A 13 -6.102 -0.313 -1.210 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.732 0.640 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.191 1.430 0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.787 2.656 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.081 0.776 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.875 3.947 -1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.171 2.062 2.275 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.378 3.564 1.197 1.00 0.00 H new ATOM 161 N ILE A 14 -3.824 -1.232 -0.700 1.00 0.00 N ATOM 162 CA ILE A 14 -2.582 -1.974 -0.525 1.00 0.00 C ATOM 163 C ILE A 14 -1.399 -1.213 -1.114 1.00 0.00 C ATOM 164 O ILE A 14 -1.326 -0.997 -2.324 1.00 0.00 O ATOM 165 CB ILE A 14 -2.661 -3.365 -1.181 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.700 -4.232 -0.467 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.297 -4.039 -1.160 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.113 -4.013 -0.963 1.00 0.00 C ATOM 0 H ILE A 14 -3.847 -0.638 -1.529 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.435 -2.095 0.548 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.969 -3.243 -2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.437 -5.282 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.662 -4.024 0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.369 -5.021 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.581 -3.428 -1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.963 -4.151 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.796 -4.660 -0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.396 -2.972 -0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.166 -4.249 -2.026 1.00 0.00 H new ATOM 180 N CYS A 15 -0.473 -0.810 -0.251 1.00 0.00 N ATOM 181 CA CYS A 15 0.708 -0.074 -0.684 1.00 0.00 C ATOM 182 C CYS A 15 1.423 -0.809 -1.814 1.00 0.00 C ATOM 183 O CYS A 15 2.000 -1.877 -1.608 1.00 0.00 O ATOM 184 CB CYS A 15 1.666 0.132 0.491 1.00 0.00 C ATOM 185 SG CYS A 15 2.939 1.402 0.200 1.00 0.00 S ATOM 0 H CYS A 15 -0.518 -0.981 0.754 1.00 0.00 H new ATOM 0 HA CYS A 15 0.383 0.898 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.088 0.408 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.157 -0.815 0.715 1.00 0.00 H new ATOM 0 HG CYS A 15 4.119 0.864 0.294 1.00 0.00 H new ATOM 190 N THR A 16 1.381 -0.230 -3.010 1.00 0.00 N ATOM 191 CA THR A 16 2.023 -0.829 -4.173 1.00 0.00 C ATOM 192 C THR A 16 3.492 -0.430 -4.256 1.00 0.00 C ATOM 193 O THR A 16 4.032 -0.235 -5.345 1.00 0.00 O ATOM 194 CB THR A 16 1.317 -0.418 -5.478 1.00 0.00 C ATOM 195 OG1 THR A 16 1.917 -1.088 -6.592 1.00 0.00 O ATOM 196 CG2 THR A 16 1.393 1.087 -5.684 1.00 0.00 C ATOM 0 H THR A 16 0.908 0.654 -3.198 1.00 0.00 H new ATOM 0 HA THR A 16 1.949 -1.910 -4.053 1.00 0.00 H new ATOM 0 HB THR A 16 0.268 -0.706 -5.404 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.882 -0.919 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.887 1.353 -6.612 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.909 1.593 -4.849 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.437 1.394 -5.739 1.00 0.00 H new ATOM 204 N VAL A 17 4.135 -0.313 -3.099 1.00 0.00 N ATOM 205 CA VAL A 17 5.543 0.061 -3.041 1.00 0.00 C ATOM 206 C VAL A 17 6.347 -0.951 -2.232 1.00 0.00 C ATOM 207 O VAL A 17 7.424 -1.380 -2.648 1.00 0.00 O ATOM 208 CB VAL A 17 5.728 1.460 -2.423 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.206 1.795 -2.294 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.005 2.509 -3.254 1.00 0.00 C ATOM 0 H VAL A 17 3.703 -0.472 -2.189 1.00 0.00 H new ATOM 0 HA VAL A 17 5.909 0.075 -4.067 1.00 0.00 H new ATOM 0 HB VAL A 17 5.292 1.458 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.317 2.787 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.691 1.059 -1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.670 1.780 -3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.146 3.491 -2.803 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.409 2.513 -4.266 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.941 2.275 -3.289 1.00 0.00 H new ATOM 220 N CYS A 18 5.818 -1.328 -1.073 1.00 0.00 N ATOM 221 CA CYS A 18 6.485 -2.289 -0.204 1.00 0.00 C ATOM 222 C CYS A 18 5.682 -3.583 -0.105 1.00 0.00 C ATOM 223 O CYS A 18 6.246 -4.676 -0.080 1.00 0.00 O ATOM 224 CB CYS A 18 6.686 -1.694 1.191 1.00 0.00 C ATOM 225 SG CYS A 18 5.136 -1.256 2.043 1.00 0.00 S ATOM 0 H CYS A 18 4.928 -0.982 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 18 7.458 -2.518 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.235 -2.409 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.307 -0.802 1.108 1.00 0.00 H new ATOM 0 HG CYS A 18 5.409 -0.763 3.214 1.00 0.00 H new ATOM 230 N GLY A 19 4.360 -3.450 -0.051 1.00 0.00 N ATOM 231 CA GLY A 19 3.500 -4.615 0.044 1.00 0.00 C ATOM 232 C GLY A 19 2.679 -4.628 1.318 1.00 0.00 C ATOM 233 O GLY A 19 2.446 -5.685 1.905 1.00 0.00 O ATOM 0 H GLY A 19 3.869 -2.556 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.831 -4.640 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.110 -5.517 -0.001 1.00 0.00 H new ATOM 237 N LYS A 20 2.240 -3.451 1.749 1.00 0.00 N ATOM 238 CA LYS A 20 1.441 -3.329 2.962 1.00 0.00 C ATOM 239 C LYS A 20 -0.030 -3.105 2.625 1.00 0.00 C ATOM 240 O LYS A 20 -0.359 -2.576 1.564 1.00 0.00 O ATOM 241 CB LYS A 20 1.958 -2.176 3.825 1.00 0.00 C ATOM 242 CG LYS A 20 1.371 -2.153 5.226 1.00 0.00 C ATOM 243 CD LYS A 20 2.278 -1.419 6.199 1.00 0.00 C ATOM 244 CE LYS A 20 1.570 -1.135 7.515 1.00 0.00 C ATOM 245 NZ LYS A 20 1.272 -2.385 8.266 1.00 0.00 N ATOM 0 H LYS A 20 2.424 -2.567 1.275 1.00 0.00 H new ATOM 0 HA LYS A 20 1.530 -4.261 3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.043 -2.245 3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.731 -1.232 3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.394 -1.671 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.215 -3.174 5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.171 -2.015 6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.609 -0.481 5.753 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.192 -0.483 8.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.641 -0.599 7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.790 -2.148 9.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.658 -2.997 7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.160 -2.884 8.475 1.00 0.00 H new ATOM 259 N ALA A 21 -0.910 -3.511 3.535 1.00 0.00 N ATOM 260 CA ALA A 21 -2.344 -3.351 3.334 1.00 0.00 C ATOM 261 C ALA A 21 -2.935 -2.377 4.348 1.00 0.00 C ATOM 262 O ALA A 21 -2.556 -2.378 5.520 1.00 0.00 O ATOM 263 CB ALA A 21 -3.043 -4.699 3.426 1.00 0.00 C ATOM 0 H ALA A 21 -0.654 -3.953 4.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.503 -2.939 2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.114 -4.565 3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.649 -5.366 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.868 -5.133 4.410 1.00 0.00 H new ATOM 269 N PHE A 22 -3.865 -1.545 3.890 1.00 0.00 N ATOM 270 CA PHE A 22 -4.506 -0.563 4.757 1.00 0.00 C ATOM 271 C PHE A 22 -6.014 -0.537 4.525 1.00 0.00 C ATOM 272 O PHE A 22 -6.481 -0.613 3.388 1.00 0.00 O ATOM 273 CB PHE A 22 -3.917 0.827 4.513 1.00 0.00 C ATOM 274 CG PHE A 22 -2.476 0.948 4.920 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.462 0.638 4.028 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.136 1.371 6.195 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.136 0.747 4.401 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.811 1.482 6.573 1.00 0.00 C ATOM 279 CZ PHE A 22 0.190 1.171 5.675 1.00 0.00 C ATOM 0 H PHE A 22 -4.191 -1.531 2.924 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.319 -0.851 5.791 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.009 1.071 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.504 1.563 5.062 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.711 0.308 3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.915 1.617 6.901 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.645 0.501 3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.559 1.812 7.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.226 1.259 5.968 1.00 0.00 H new ATOM 289 N THR A 23 -6.772 -0.428 5.612 1.00 0.00 N ATOM 290 CA THR A 23 -8.227 -0.393 5.529 1.00 0.00 C ATOM 291 C THR A 23 -8.712 0.921 4.926 1.00 0.00 C ATOM 292 O THR A 23 -9.605 0.934 4.079 1.00 0.00 O ATOM 293 CB THR A 23 -8.874 -0.578 6.915 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.300 -0.610 6.789 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.467 0.545 7.856 1.00 0.00 C ATOM 0 H THR A 23 -6.402 -0.362 6.560 1.00 0.00 H new ATOM 0 HA THR A 23 -8.526 -1.219 4.883 1.00 0.00 H new ATOM 0 HB THR A 23 -8.526 -1.523 7.332 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.704 -0.729 7.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.936 0.393 8.828 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.383 0.547 7.972 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.790 1.501 7.443 1.00 0.00 H new ATOM 303 N ASP A 24 -8.118 2.024 5.367 1.00 0.00 N ATOM 304 CA ASP A 24 -8.488 3.343 4.869 1.00 0.00 C ATOM 305 C ASP A 24 -7.456 3.856 3.870 1.00 0.00 C ATOM 306 O ASP A 24 -6.300 3.433 3.884 1.00 0.00 O ATOM 307 CB ASP A 24 -8.626 4.329 6.030 1.00 0.00 C ATOM 308 CG ASP A 24 -9.447 5.549 5.659 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.327 5.428 4.781 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.210 6.624 6.248 1.00 0.00 O ATOM 0 H ASP A 24 -7.378 2.031 6.069 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.448 3.256 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.091 3.825 6.877 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.635 4.646 6.353 1.00 0.00 H new ATOM 315 N ARG A 25 -7.881 4.770 3.004 1.00 0.00 N ATOM 316 CA ARG A 25 -6.995 5.340 1.997 1.00 0.00 C ATOM 317 C ARG A 25 -5.985 6.289 2.635 1.00 0.00 C ATOM 318 O ARG A 25 -4.795 6.247 2.322 1.00 0.00 O ATOM 319 CB ARG A 25 -7.806 6.081 0.933 1.00 0.00 C ATOM 320 CG ARG A 25 -6.959 6.646 -0.196 1.00 0.00 C ATOM 321 CD ARG A 25 -7.720 7.695 -0.992 1.00 0.00 C ATOM 322 NE ARG A 25 -6.928 8.220 -2.102 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.459 8.768 -3.189 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.776 8.863 -3.311 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.673 9.223 -4.156 1.00 0.00 N ATOM 0 H ARG A 25 -8.834 5.132 2.980 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.451 4.522 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.547 5.400 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.353 6.895 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.051 7.087 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.649 5.838 -0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.641 7.259 -1.378 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.007 8.514 -0.332 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.912 8.162 -2.039 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.383 8.515 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.182 9.284 -4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.660 9.152 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.082 9.644 -4.990 1.00 0.00 H new ATOM 339 N SER A 26 -6.468 7.144 3.530 1.00 0.00 N ATOM 340 CA SER A 26 -5.609 8.107 4.209 1.00 0.00 C ATOM 341 C SER A 26 -4.435 7.405 4.886 1.00 0.00 C ATOM 342 O SER A 26 -3.294 7.857 4.800 1.00 0.00 O ATOM 343 CB SER A 26 -6.411 8.897 5.245 1.00 0.00 C ATOM 344 OG SER A 26 -7.564 9.478 4.661 1.00 0.00 O ATOM 0 H SER A 26 -7.450 7.190 3.802 1.00 0.00 H new ATOM 0 HA SER A 26 -5.216 8.796 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.706 8.238 6.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.785 9.678 5.676 1.00 0.00 H new ATOM 0 HG SER A 26 -8.061 9.976 5.343 1.00 0.00 H new ATOM 350 N ASN A 27 -4.726 6.296 5.559 1.00 0.00 N ATOM 351 CA ASN A 27 -3.695 5.531 6.252 1.00 0.00 C ATOM 352 C ASN A 27 -2.655 5.005 5.268 1.00 0.00 C ATOM 353 O ASN A 27 -1.499 4.782 5.630 1.00 0.00 O ATOM 354 CB ASN A 27 -4.325 4.365 7.017 1.00 0.00 C ATOM 355 CG ASN A 27 -5.010 4.814 8.293 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.192 6.010 8.526 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.393 3.855 9.128 1.00 0.00 N ATOM 0 H ASN A 27 -5.666 5.907 5.639 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.197 6.195 6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.050 3.863 6.376 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.554 3.634 7.260 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.858 4.096 10.003 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.222 2.877 8.894 1.00 0.00 H new ATOM 364 N LEU A 28 -3.072 4.809 4.022 1.00 0.00 N ATOM 365 CA LEU A 28 -2.176 4.310 2.984 1.00 0.00 C ATOM 366 C LEU A 28 -1.340 5.442 2.396 1.00 0.00 C ATOM 367 O LEU A 28 -0.176 5.249 2.045 1.00 0.00 O ATOM 368 CB LEU A 28 -2.979 3.624 1.877 1.00 0.00 C ATOM 369 CG LEU A 28 -2.176 3.134 0.672 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.216 2.028 1.084 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.108 2.650 -0.429 1.00 0.00 C ATOM 0 H LEU A 28 -4.025 4.988 3.706 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.502 3.584 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.503 2.772 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.740 4.320 1.523 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.592 3.969 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.653 1.692 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.526 2.407 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.780 1.192 1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.519 2.305 -1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.719 1.829 -0.054 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.755 3.469 -0.744 1.00 0.00 H new ATOM 383 N ILE A 29 -1.942 6.623 2.292 1.00 0.00 N ATOM 384 CA ILE A 29 -1.251 7.786 1.750 1.00 0.00 C ATOM 385 C ILE A 29 -0.219 8.322 2.736 1.00 0.00 C ATOM 386 O ILE A 29 0.834 8.823 2.340 1.00 0.00 O ATOM 387 CB ILE A 29 -2.240 8.912 1.395 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.317 8.393 0.441 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.501 10.091 0.778 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.470 9.355 0.250 1.00 0.00 C ATOM 0 H ILE A 29 -2.906 6.799 2.576 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.745 7.458 0.842 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.725 9.251 2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.863 8.186 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.703 7.447 0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.213 10.879 0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.768 10.473 1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.992 9.767 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.195 8.921 -0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.949 9.544 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.097 10.294 -0.160 1.00 0.00 H new ATOM 402 N LYS A 30 -0.527 8.213 4.024 1.00 0.00 N ATOM 403 CA LYS A 30 0.374 8.684 5.069 1.00 0.00 C ATOM 404 C LYS A 30 1.543 7.722 5.254 1.00 0.00 C ATOM 405 O LYS A 30 2.633 8.124 5.660 1.00 0.00 O ATOM 406 CB LYS A 30 -0.383 8.844 6.390 1.00 0.00 C ATOM 407 CG LYS A 30 -0.424 7.575 7.224 1.00 0.00 C ATOM 408 CD LYS A 30 -1.426 7.688 8.361 1.00 0.00 C ATOM 409 CE LYS A 30 -0.857 8.477 9.530 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.925 9.160 10.311 1.00 0.00 N ATOM 0 H LYS A 30 -1.394 7.802 4.369 1.00 0.00 H new ATOM 0 HA LYS A 30 0.769 9.653 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.084 9.637 6.973 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.404 9.163 6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.687 6.729 6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.567 7.373 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.333 8.173 8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.710 6.691 8.698 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.301 7.806 10.185 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.149 9.218 9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.496 9.687 11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.439 9.819 9.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.587 8.451 10.688 1.00 0.00 H new ATOM 424 N HIS A 31 1.309 6.448 4.952 1.00 0.00 N ATOM 425 CA HIS A 31 2.343 5.429 5.082 1.00 0.00 C ATOM 426 C HIS A 31 3.356 5.533 3.946 1.00 0.00 C ATOM 427 O HIS A 31 4.564 5.486 4.174 1.00 0.00 O ATOM 428 CB HIS A 31 1.716 4.034 5.095 1.00 0.00 C ATOM 429 CG HIS A 31 2.644 2.956 4.627 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.539 2.318 5.461 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.812 2.402 3.403 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.218 1.420 4.770 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.795 1.451 3.518 1.00 0.00 N ATOM 0 H HIS A 31 0.412 6.098 4.616 1.00 0.00 H new ATOM 0 HA HIS A 31 2.863 5.594 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.385 3.803 6.107 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.828 4.038 4.463 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.273 2.660 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.988 0.771 5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.143 0.863 2.760 1.00 0.00 H new ATOM 441 N GLN A 32 2.854 5.675 2.724 1.00 0.00 N ATOM 442 CA GLN A 32 3.716 5.785 1.552 1.00 0.00 C ATOM 443 C GLN A 32 4.793 6.842 1.767 1.00 0.00 C ATOM 444 O GLN A 32 5.859 6.791 1.153 1.00 0.00 O ATOM 445 CB GLN A 32 2.887 6.128 0.313 1.00 0.00 C ATOM 446 CG GLN A 32 2.194 4.925 -0.307 1.00 0.00 C ATOM 447 CD GLN A 32 1.896 5.119 -1.781 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.552 6.217 -2.217 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.028 4.050 -2.557 1.00 0.00 N ATOM 0 H GLN A 32 1.856 5.717 2.519 1.00 0.00 H new ATOM 0 HA GLN A 32 4.203 4.822 1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.136 6.871 0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.536 6.587 -0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.822 4.043 -0.180 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.263 4.732 0.226 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.316 3.159 -2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.842 4.120 -3.557 1.00 0.00 H new ATOM 458 N LYS A 33 4.508 7.802 2.641 1.00 0.00 N ATOM 459 CA LYS A 33 5.452 8.872 2.937 1.00 0.00 C ATOM 460 C LYS A 33 6.849 8.312 3.189 1.00 0.00 C ATOM 461 O LYS A 33 7.851 8.956 2.879 1.00 0.00 O ATOM 462 CB LYS A 33 4.984 9.670 4.156 1.00 0.00 C ATOM 463 CG LYS A 33 3.728 10.487 3.903 1.00 0.00 C ATOM 464 CD LYS A 33 4.029 11.732 3.086 1.00 0.00 C ATOM 465 CE LYS A 33 2.821 12.653 3.010 1.00 0.00 C ATOM 466 NZ LYS A 33 2.440 13.181 4.349 1.00 0.00 N ATOM 0 H LYS A 33 3.630 7.860 3.157 1.00 0.00 H new ATOM 0 HA LYS A 33 5.496 9.533 2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.800 8.982 4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.785 10.339 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.994 9.875 3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.282 10.774 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.868 12.267 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.332 11.444 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.040 13.485 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.978 12.112 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.846 14.027 4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.909 12.455 4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.298 13.431 4.881 1.00 0.00 H new ATOM 480 N ILE A 34 6.906 7.109 3.751 1.00 0.00 N ATOM 481 CA ILE A 34 8.179 6.463 4.042 1.00 0.00 C ATOM 482 C ILE A 34 8.959 6.184 2.762 1.00 0.00 C ATOM 483 O ILE A 34 10.189 6.249 2.744 1.00 0.00 O ATOM 484 CB ILE A 34 7.978 5.140 4.805 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.356 4.086 3.886 1.00 0.00 C ATOM 486 CG2 ILE A 34 7.105 5.363 6.031 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.016 2.793 4.594 1.00 0.00 C ATOM 0 H ILE A 34 6.086 6.563 4.014 1.00 0.00 H new ATOM 0 HA ILE A 34 8.746 7.152 4.668 1.00 0.00 H new ATOM 0 HB ILE A 34 8.951 4.777 5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.450 4.495 3.438 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.047 3.873 3.070 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.972 4.419 6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.584 6.085 6.692 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.132 5.745 5.721 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.579 2.092 3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.922 2.361 5.018 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.301 2.992 5.392 1.00 0.00 H new ATOM 499 N HIS A 35 8.236 5.876 1.690 1.00 0.00 N ATOM 500 CA HIS A 35 8.860 5.590 0.403 1.00 0.00 C ATOM 501 C HIS A 35 9.066 6.873 -0.398 1.00 0.00 C ATOM 502 O HIS A 35 9.966 6.958 -1.234 1.00 0.00 O ATOM 503 CB HIS A 35 8.004 4.608 -0.397 1.00 0.00 C ATOM 504 CG HIS A 35 7.521 3.441 0.409 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.373 2.537 1.009 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.267 3.034 0.714 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.663 1.623 1.647 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.382 1.902 1.484 1.00 0.00 N ATOM 0 H HIS A 35 7.218 5.818 1.687 1.00 0.00 H new ATOM 0 HA HIS A 35 9.834 5.140 0.592 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.144 5.138 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.583 4.240 -1.244 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.392 2.569 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.347 3.510 0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.062 0.790 2.206 1.00 0.00 H new