USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 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 21 SER OG : rot 180:sc= -0.0462 USER MOD Set 1.2: A 24 HIS : no HD1:sc= 0 X(o=-0.046,f=-0.046) USER MOD Set 2.1: A 12 CYS SG : rot 50:sc= -0.781 USER MOD Set 2.2: A 15 CYS SG : rot -37:sc= -1.82 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -4.2! C(o=-11!,f=-13!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -4.55 K(o=-11,f=-13!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -115:sc= -0.599 USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0356) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.779 -2.467 1.491 1.00 0.00 N ATOM 124 CA ALA A 11 4.568 -2.387 0.684 1.00 0.00 C ATOM 125 C ALA A 11 3.347 -2.831 1.482 1.00 0.00 C ATOM 126 O ALA A 11 3.431 -3.737 2.312 1.00 0.00 O ATOM 127 CB ALA A 11 4.715 -3.231 -0.574 1.00 0.00 C ATOM 0 HA ALA A 11 4.422 -1.346 0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.803 -3.162 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.558 -2.866 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.889 -4.271 -0.296 1.00 0.00 H new ATOM 133 N CYS A 12 2.212 -2.189 1.225 1.00 0.00 N ATOM 134 CA CYS A 12 0.973 -2.516 1.920 1.00 0.00 C ATOM 135 C CYS A 12 0.736 -4.024 1.927 1.00 0.00 C ATOM 136 O CYS A 12 0.791 -4.676 0.884 1.00 0.00 O ATOM 137 CB CYS A 12 -0.210 -1.806 1.259 1.00 0.00 C ATOM 138 SG CYS A 12 -1.835 -2.299 1.917 1.00 0.00 S ATOM 0 H CYS A 12 2.125 -1.439 0.540 1.00 0.00 H new ATOM 0 HA CYS A 12 1.063 -2.174 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.090 -0.730 1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.188 -2.006 0.188 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.817 -2.230 3.215 1.00 0.00 H new ATOM 143 N ASP A 13 0.472 -4.570 3.109 1.00 0.00 N ATOM 144 CA ASP A 13 0.225 -6.000 3.253 1.00 0.00 C ATOM 145 C ASP A 13 -1.178 -6.359 2.775 1.00 0.00 C ATOM 146 O ASP A 13 -1.367 -7.337 2.051 1.00 0.00 O ATOM 147 CB ASP A 13 0.406 -6.426 4.710 1.00 0.00 C ATOM 148 CG ASP A 13 0.666 -7.913 4.850 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.633 -8.408 4.235 1.00 0.00 O ATOM 150 OD2 ASP A 13 -0.099 -8.582 5.576 1.00 0.00 O ATOM 0 H ASP A 13 0.424 -4.044 3.981 1.00 0.00 H new ATOM 0 HA ASP A 13 0.947 -6.533 2.635 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.237 -5.872 5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.487 -6.161 5.277 1.00 0.00 H new ATOM 155 N TYR A 14 -2.159 -5.564 3.185 1.00 0.00 N ATOM 156 CA TYR A 14 -3.546 -5.800 2.802 1.00 0.00 C ATOM 157 C TYR A 14 -3.654 -6.112 1.313 1.00 0.00 C ATOM 158 O TYR A 14 -4.133 -7.177 0.923 1.00 0.00 O ATOM 159 CB TYR A 14 -4.406 -4.582 3.143 1.00 0.00 C ATOM 160 CG TYR A 14 -4.864 -4.548 4.584 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.915 -5.345 5.018 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.245 -3.718 5.510 1.00 0.00 C ATOM 163 CE1 TYR A 14 -6.337 -5.317 6.333 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.659 -3.684 6.828 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.706 -4.485 7.234 1.00 0.00 C ATOM 166 OH TYR A 14 -6.123 -4.454 8.545 1.00 0.00 O ATOM 0 H TYR A 14 -2.020 -4.750 3.783 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.910 -6.661 3.363 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.839 -3.676 2.929 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.280 -4.572 2.492 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.411 -5.998 4.315 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.426 -3.088 5.194 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.156 -5.943 6.654 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.166 -3.034 7.536 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.574 -3.817 9.048 1.00 0.00 H new ATOM 176 N CYS A 15 -3.205 -5.176 0.485 1.00 0.00 N ATOM 177 CA CYS A 15 -3.249 -5.348 -0.962 1.00 0.00 C ATOM 178 C CYS A 15 -1.843 -5.331 -1.556 1.00 0.00 C ATOM 179 O CYS A 15 -0.859 -5.141 -0.842 1.00 0.00 O ATOM 180 CB CYS A 15 -4.098 -4.248 -1.602 1.00 0.00 C ATOM 181 SG CYS A 15 -3.330 -2.597 -1.562 1.00 0.00 S ATOM 0 H CYS A 15 -2.806 -4.289 0.792 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.702 -6.317 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.301 -4.517 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.059 -4.202 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.679 -2.448 -0.447 1.00 0.00 H new ATOM 186 N SER A 16 -1.758 -5.530 -2.867 1.00 0.00 N ATOM 187 CA SER A 16 -0.474 -5.541 -3.557 1.00 0.00 C ATOM 188 C SER A 16 -0.049 -4.126 -3.937 1.00 0.00 C ATOM 189 O SER A 16 0.437 -3.887 -5.043 1.00 0.00 O ATOM 190 CB SER A 16 -0.551 -6.416 -4.809 1.00 0.00 C ATOM 191 OG SER A 16 -1.600 -5.994 -5.663 1.00 0.00 O ATOM 0 H SER A 16 -2.564 -5.686 -3.473 1.00 0.00 H new ATOM 0 HA SER A 16 0.271 -5.956 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.397 -6.374 -5.345 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.708 -7.455 -4.521 1.00 0.00 H new ATOM 0 HG SER A 16 -1.627 -6.568 -6.457 1.00 0.00 H new ATOM 197 N PHE A 17 -0.237 -3.190 -3.013 1.00 0.00 N ATOM 198 CA PHE A 17 0.124 -1.797 -3.250 1.00 0.00 C ATOM 199 C PHE A 17 1.515 -1.495 -2.701 1.00 0.00 C ATOM 200 O PHE A 17 1.932 -2.059 -1.688 1.00 0.00 O ATOM 201 CB PHE A 17 -0.904 -0.864 -2.607 1.00 0.00 C ATOM 202 CG PHE A 17 -0.572 0.592 -2.764 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.403 1.183 -1.977 1.00 0.00 C ATOM 204 CD2 PHE A 17 -1.237 1.371 -3.698 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.710 2.523 -2.119 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.933 2.711 -3.845 1.00 0.00 C ATOM 207 CZ PHE A 17 0.041 3.288 -3.053 1.00 0.00 C ATOM 0 H PHE A 17 -0.638 -3.371 -2.093 1.00 0.00 H new ATOM 0 HA PHE A 17 0.133 -1.629 -4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.882 -1.055 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.982 -1.098 -1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.929 0.590 -1.244 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.001 0.926 -4.318 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.473 2.971 -1.500 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.456 3.307 -4.578 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.278 4.336 -3.165 1.00 0.00 H new ATOM 217 N THR A 18 2.231 -0.601 -3.376 1.00 0.00 N ATOM 218 CA THR A 18 3.575 -0.225 -2.958 1.00 0.00 C ATOM 219 C THR A 18 3.700 1.286 -2.802 1.00 0.00 C ATOM 220 O THR A 18 3.031 2.049 -3.500 1.00 0.00 O ATOM 221 CB THR A 18 4.634 -0.714 -3.964 1.00 0.00 C ATOM 222 OG1 THR A 18 4.393 -0.134 -5.251 1.00 0.00 O ATOM 223 CG2 THR A 18 4.615 -2.231 -4.075 1.00 0.00 C ATOM 0 H THR A 18 1.902 -0.124 -4.215 1.00 0.00 H new ATOM 0 HA THR A 18 3.751 -0.703 -1.994 1.00 0.00 H new ATOM 0 HB THR A 18 5.615 -0.404 -3.604 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.072 -0.449 -5.884 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.371 -2.553 -4.791 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.828 -2.670 -3.100 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.632 -2.559 -4.413 1.00 0.00 H new ATOM 231 N CYS A 19 4.560 1.712 -1.883 1.00 0.00 N ATOM 232 CA CYS A 19 4.771 3.134 -1.635 1.00 0.00 C ATOM 233 C CYS A 19 6.259 3.449 -1.511 1.00 0.00 C ATOM 234 O CYS A 19 7.068 2.567 -1.220 1.00 0.00 O ATOM 235 CB CYS A 19 4.039 3.566 -0.365 1.00 0.00 C ATOM 236 SG CYS A 19 3.687 5.338 -0.282 1.00 0.00 S ATOM 0 H CYS A 19 5.122 1.094 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 19 4.370 3.689 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.100 3.016 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.639 3.285 0.501 1.00 0.00 H new ATOM 0 HG CYS A 19 4.355 5.868 0.699 1.00 0.00 H new ATOM 242 N LEU A 20 6.612 4.709 -1.736 1.00 0.00 N ATOM 243 CA LEU A 20 8.003 5.141 -1.650 1.00 0.00 C ATOM 244 C LEU A 20 8.305 5.738 -0.280 1.00 0.00 C ATOM 245 O LEU A 20 9.430 5.652 0.212 1.00 0.00 O ATOM 246 CB LEU A 20 8.308 6.165 -2.744 1.00 0.00 C ATOM 247 CG LEU A 20 7.725 7.563 -2.536 1.00 0.00 C ATOM 248 CD1 LEU A 20 8.570 8.607 -3.250 1.00 0.00 C ATOM 249 CD2 LEU A 20 6.284 7.618 -3.022 1.00 0.00 C ATOM 0 H LEU A 20 5.955 5.450 -1.979 1.00 0.00 H new ATOM 0 HA LEU A 20 8.638 4.267 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.390 6.255 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.937 5.776 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 20 7.737 7.784 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.139 9.595 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.585 8.586 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.592 8.389 -4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.885 8.620 -2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.249 7.375 -4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.684 6.898 -2.465 1.00 0.00 H new ATOM 261 N SER A 21 7.292 6.342 0.333 1.00 0.00 N ATOM 262 CA SER A 21 7.449 6.956 1.646 1.00 0.00 C ATOM 263 C SER A 21 6.650 6.195 2.700 1.00 0.00 C ATOM 264 O SER A 21 5.655 5.540 2.389 1.00 0.00 O ATOM 265 CB SER A 21 7.000 8.418 1.607 1.00 0.00 C ATOM 266 OG SER A 21 6.807 8.927 2.915 1.00 0.00 O ATOM 0 H SER A 21 6.353 6.419 -0.059 1.00 0.00 H new ATOM 0 HA SER A 21 8.505 6.915 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.747 9.017 1.087 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.073 8.502 1.040 1.00 0.00 H new ATOM 0 HG SER A 21 6.522 9.863 2.863 1.00 0.00 H new ATOM 272 N LYS A 22 7.093 6.287 3.950 1.00 0.00 N ATOM 273 CA LYS A 22 6.420 5.609 5.052 1.00 0.00 C ATOM 274 C LYS A 22 5.065 6.249 5.338 1.00 0.00 C ATOM 275 O LYS A 22 4.024 5.610 5.197 1.00 0.00 O ATOM 276 CB LYS A 22 7.291 5.650 6.310 1.00 0.00 C ATOM 277 CG LYS A 22 6.926 4.592 7.336 1.00 0.00 C ATOM 278 CD LYS A 22 5.631 4.934 8.054 1.00 0.00 C ATOM 279 CE LYS A 22 5.586 4.320 9.445 1.00 0.00 C ATOM 280 NZ LYS A 22 6.454 5.056 10.405 1.00 0.00 N ATOM 0 H LYS A 22 7.915 6.825 4.225 1.00 0.00 H new ATOM 0 HA LYS A 22 6.258 4.571 4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.335 5.522 6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.205 6.635 6.769 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.825 3.625 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.732 4.496 8.064 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.531 6.017 8.130 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.784 4.575 7.469 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.559 4.322 9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.904 3.279 9.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.245 4.741 11.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.453 4.865 10.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.272 6.077 10.326 1.00 0.00 H new ATOM 294 N GLY A 23 5.087 7.516 5.740 1.00 0.00 N ATOM 295 CA GLY A 23 3.854 8.221 6.038 1.00 0.00 C ATOM 296 C GLY A 23 2.821 8.072 4.939 1.00 0.00 C ATOM 297 O GLY A 23 1.654 7.784 5.209 1.00 0.00 O ATOM 0 H GLY A 23 5.936 8.067 5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.441 7.845 6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.071 9.279 6.188 1.00 0.00 H new ATOM 301 N HIS A 24 3.248 8.269 3.696 1.00 0.00 N ATOM 302 CA HIS A 24 2.350 8.155 2.552 1.00 0.00 C ATOM 303 C HIS A 24 1.605 6.824 2.577 1.00 0.00 C ATOM 304 O HIS A 24 0.390 6.777 2.380 1.00 0.00 O ATOM 305 CB HIS A 24 3.134 8.290 1.246 1.00 0.00 C ATOM 306 CG HIS A 24 3.308 9.708 0.796 1.00 0.00 C ATOM 307 ND1 HIS A 24 4.038 10.638 1.506 1.00 0.00 N ATOM 308 CD2 HIS A 24 2.843 10.352 -0.299 1.00 0.00 C ATOM 309 CE1 HIS A 24 4.013 11.794 0.867 1.00 0.00 C ATOM 310 NE2 HIS A 24 3.295 11.648 -0.232 1.00 0.00 N ATOM 0 H HIS A 24 4.210 8.508 3.455 1.00 0.00 H new ATOM 0 HA HIS A 24 1.619 8.961 2.613 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.116 7.834 1.373 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.621 7.730 0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.231 9.927 -1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.497 12.704 1.189 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.107 12.378 -0.919 1.00 0.00 H new ATOM 318 N LEU A 25 2.340 5.744 2.818 1.00 0.00 N ATOM 319 CA LEU A 25 1.749 4.411 2.868 1.00 0.00 C ATOM 320 C LEU A 25 0.522 4.393 3.773 1.00 0.00 C ATOM 321 O LEU A 25 -0.593 4.130 3.320 1.00 0.00 O ATOM 322 CB LEU A 25 2.778 3.394 3.365 1.00 0.00 C ATOM 323 CG LEU A 25 2.257 1.978 3.611 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.713 1.378 2.324 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.356 1.098 4.188 1.00 0.00 C ATOM 0 H LEU A 25 3.347 5.765 2.982 1.00 0.00 H new ATOM 0 HA LEU A 25 1.437 4.141 1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.587 3.340 2.637 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.209 3.768 4.294 1.00 0.00 H new ATOM 0 HG LEU A 25 1.444 2.032 4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.347 0.370 2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.896 1.995 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.506 1.338 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.967 0.094 4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.190 1.051 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.699 1.518 5.134 1.00 0.00 H new ATOM 337 N LYS A 26 0.733 4.677 5.053 1.00 0.00 N ATOM 338 CA LYS A 26 -0.356 4.698 6.023 1.00 0.00 C ATOM 339 C LYS A 26 -1.612 5.317 5.417 1.00 0.00 C ATOM 340 O LYS A 26 -2.700 4.746 5.501 1.00 0.00 O ATOM 341 CB LYS A 26 0.059 5.479 7.271 1.00 0.00 C ATOM 342 CG LYS A 26 1.203 4.837 8.037 1.00 0.00 C ATOM 343 CD LYS A 26 0.696 3.835 9.061 1.00 0.00 C ATOM 344 CE LYS A 26 0.072 4.531 10.261 1.00 0.00 C ATOM 345 NZ LYS A 26 1.093 4.903 11.279 1.00 0.00 N ATOM 0 H LYS A 26 1.649 4.896 5.444 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.578 3.669 6.304 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.350 6.488 6.978 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.802 5.575 7.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.874 4.337 7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.784 5.610 8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.040 3.179 8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.520 3.204 9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.453 5.427 9.929 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.671 3.876 10.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.628 5.375 12.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.577 4.046 11.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.788 5.549 10.853 1.00 0.00 H new ATOM 359 N VAL A 27 -1.454 6.487 4.807 1.00 0.00 N ATOM 360 CA VAL A 27 -2.575 7.182 4.185 1.00 0.00 C ATOM 361 C VAL A 27 -3.365 6.248 3.276 1.00 0.00 C ATOM 362 O VAL A 27 -4.589 6.152 3.379 1.00 0.00 O ATOM 363 CB VAL A 27 -2.097 8.395 3.365 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.280 9.105 2.724 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.302 9.351 4.242 1.00 0.00 C ATOM 0 H VAL A 27 -0.561 6.974 4.730 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.220 7.529 4.992 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.443 8.039 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.923 9.959 2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.804 8.415 2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.962 9.450 3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.972 10.202 3.646 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.931 9.702 5.060 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.433 8.834 4.649 1.00 0.00 H new ATOM 375 N HIS A 28 -2.658 5.559 2.386 1.00 0.00 N ATOM 376 CA HIS A 28 -3.294 4.630 1.459 1.00 0.00 C ATOM 377 C HIS A 28 -4.203 3.656 2.203 1.00 0.00 C ATOM 378 O HIS A 28 -5.182 3.157 1.646 1.00 0.00 O ATOM 379 CB HIS A 28 -2.235 3.857 0.672 1.00 0.00 C ATOM 380 CG HIS A 28 -2.702 2.515 0.197 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.482 2.344 -0.927 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.493 1.276 0.700 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.734 1.058 -1.094 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.145 0.388 -0.120 1.00 0.00 N ATOM 0 H HIS A 28 -1.645 5.626 2.287 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.903 5.209 0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.928 4.451 -0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.353 3.725 1.299 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.920 1.031 1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.322 0.628 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.170 -0.624 0.003 1.00 0.00 H new ATOM 392 N ILE A 29 -3.873 3.390 3.462 1.00 0.00 N ATOM 393 CA ILE A 29 -4.660 2.477 4.281 1.00 0.00 C ATOM 394 C ILE A 29 -5.890 3.173 4.854 1.00 0.00 C ATOM 395 O ILE A 29 -6.979 2.602 4.888 1.00 0.00 O ATOM 396 CB ILE A 29 -3.826 1.898 5.439 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.462 1.426 4.928 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.571 0.753 6.108 1.00 0.00 C ATOM 399 CD1 ILE A 29 -2.551 0.302 3.921 1.00 0.00 C ATOM 0 H ILE A 29 -3.066 3.794 3.937 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.977 1.663 3.629 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.665 2.682 6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.941 2.269 4.474 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.859 1.098 5.775 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.968 0.355 6.924 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.520 1.117 6.502 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.759 -0.034 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.548 0.019 3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.043 -0.557 4.377 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.126 0.633 3.056 1.00 0.00 H new ATOM 411 N GLU A 30 -5.707 4.412 5.301 1.00 0.00 N ATOM 412 CA GLU A 30 -6.803 5.186 5.872 1.00 0.00 C ATOM 413 C GLU A 30 -7.827 5.550 4.801 1.00 0.00 C ATOM 414 O GLU A 30 -8.921 6.024 5.109 1.00 0.00 O ATOM 415 CB GLU A 30 -6.267 6.458 6.534 1.00 0.00 C ATOM 416 CG GLU A 30 -5.895 6.273 7.996 1.00 0.00 C ATOM 417 CD GLU A 30 -7.073 5.839 8.847 1.00 0.00 C ATOM 418 OE1 GLU A 30 -7.857 6.717 9.264 1.00 0.00 O ATOM 419 OE2 GLU A 30 -7.211 4.623 9.095 1.00 0.00 O ATOM 0 H GLU A 30 -4.812 4.900 5.279 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.294 4.571 6.626 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.390 6.801 5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.019 7.243 6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.102 5.530 8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.495 7.209 8.386 1.00 0.00 H new ATOM 426 N ARG A 31 -7.464 5.326 3.542 1.00 0.00 N ATOM 427 CA ARG A 31 -8.349 5.632 2.425 1.00 0.00 C ATOM 428 C ARG A 31 -8.858 4.352 1.769 1.00 0.00 C ATOM 429 O ARG A 31 -10.009 4.278 1.337 1.00 0.00 O ATOM 430 CB ARG A 31 -7.622 6.493 1.391 1.00 0.00 C ATOM 431 CG ARG A 31 -7.046 7.777 1.965 1.00 0.00 C ATOM 432 CD ARG A 31 -6.205 8.519 0.938 1.00 0.00 C ATOM 433 NE ARG A 31 -5.393 7.608 0.136 1.00 0.00 N ATOM 434 CZ ARG A 31 -5.839 6.988 -0.951 1.00 0.00 C ATOM 435 NH1 ARG A 31 -7.085 7.180 -1.363 1.00 0.00 N ATOM 436 NH2 ARG A 31 -5.039 6.175 -1.628 1.00 0.00 N ATOM 0 H ARG A 31 -6.563 4.933 3.270 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.204 6.186 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.815 5.909 0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.314 6.743 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.857 8.420 2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.435 7.545 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.858 9.095 0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.556 9.231 1.447 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.430 7.438 0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.703 7.805 -0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.425 6.703 -2.198 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.080 6.025 -1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.383 5.700 -2.462 1.00 0.00 H new ATOM 450 N VAL A 32 -7.993 3.345 1.697 1.00 0.00 N ATOM 451 CA VAL A 32 -8.354 2.068 1.094 1.00 0.00 C ATOM 452 C VAL A 32 -8.867 1.089 2.145 1.00 0.00 C ATOM 453 O VAL A 32 -10.039 0.713 2.139 1.00 0.00 O ATOM 454 CB VAL A 32 -7.157 1.435 0.360 1.00 0.00 C ATOM 455 CG1 VAL A 32 -7.506 0.035 -0.123 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.719 2.315 -0.800 1.00 0.00 C ATOM 0 H VAL A 32 -7.037 3.389 2.049 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.146 2.271 0.373 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.325 1.354 1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.648 -0.396 -0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.767 -0.590 0.731 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.353 0.087 -0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.872 1.853 -1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.545 2.429 -1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.425 3.295 -0.423 1.00 0.00 H new ATOM 466 N HIS A 33 -7.981 0.681 3.048 1.00 0.00 N ATOM 467 CA HIS A 33 -8.344 -0.254 4.107 1.00 0.00 C ATOM 468 C HIS A 33 -8.642 0.488 5.407 1.00 0.00 C ATOM 469 O HIS A 33 -7.757 0.687 6.239 1.00 0.00 O ATOM 470 CB HIS A 33 -7.220 -1.266 4.331 1.00 0.00 C ATOM 471 CG HIS A 33 -6.546 -1.701 3.066 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.187 -2.423 2.081 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.280 -1.512 2.627 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.344 -2.660 1.092 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.180 -2.117 1.398 1.00 0.00 N ATOM 0 H HIS A 33 -7.007 0.983 3.068 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.244 -0.785 3.796 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.476 -0.829 4.998 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.626 -2.142 4.837 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.494 -0.984 3.146 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.569 -3.205 0.187 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.343 -2.143 0.816 1.00 0.00 H new