USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 12 CYS SG : rot -158:sc= 1.89 USER MOD Set 1.2: A 15 CYS SG : rot -110:sc= 1.27 USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.134 K(o=3.7,f=-2.5) USER MOD Set 1.4: A 33 HIS : no HE2:sc= 0.38 K(o=3.7,f=-2.2) 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 180:sc= 0.306 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HE2:sc= 0.781 K(o=0.78,f=-6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.704 5.895 2.320 1.00 0.00 N ATOM 126 CA ALA A 11 3.434 4.622 2.389 1.00 0.00 C ATOM 127 C ALA A 11 2.780 3.573 3.315 1.00 0.00 C ATOM 128 O ALA A 11 1.980 3.911 4.195 1.00 0.00 O ATOM 129 CB ALA A 11 4.875 4.923 2.824 1.00 0.00 C ATOM 0 HA ALA A 11 3.412 4.168 1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.439 3.992 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.344 5.586 2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.867 5.405 3.802 1.00 0.00 H new ATOM 135 N CYS A 12 3.153 2.300 3.141 1.00 0.00 N ATOM 136 CA CYS A 12 2.768 1.210 4.038 1.00 0.00 C ATOM 137 C CYS A 12 3.262 1.444 5.483 1.00 0.00 C ATOM 138 O CYS A 12 4.359 1.956 5.724 1.00 0.00 O ATOM 139 CB CYS A 12 3.250 -0.110 3.433 1.00 0.00 C ATOM 140 SG CYS A 12 2.685 -1.517 4.442 1.00 0.00 S ATOM 0 H CYS A 12 3.738 1.996 2.363 1.00 0.00 H new ATOM 0 HA CYS A 12 1.682 1.169 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.873 -0.210 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.338 -0.113 3.371 1.00 0.00 H new ATOM 0 HG CYS A 12 3.445 -2.547 4.214 1.00 0.00 H new ATOM 145 N ASP A 13 2.426 1.061 6.452 1.00 0.00 N ATOM 146 CA ASP A 13 2.717 1.126 7.891 1.00 0.00 C ATOM 147 C ASP A 13 3.398 -0.156 8.421 1.00 0.00 C ATOM 148 O ASP A 13 3.898 -0.177 9.548 1.00 0.00 O ATOM 149 CB ASP A 13 1.407 1.426 8.636 1.00 0.00 C ATOM 150 CG ASP A 13 1.634 1.788 10.116 1.00 0.00 C ATOM 151 OD1 ASP A 13 2.329 2.795 10.394 1.00 0.00 O ATOM 152 OD2 ASP A 13 1.075 1.102 11.007 1.00 0.00 O ATOM 0 H ASP A 13 1.499 0.685 6.253 1.00 0.00 H new ATOM 0 HA ASP A 13 3.436 1.926 8.069 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.892 2.249 8.140 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.752 0.557 8.575 1.00 0.00 H new ATOM 157 N TYR A 14 3.434 -1.220 7.609 1.00 0.00 N ATOM 158 CA TYR A 14 3.872 -2.568 8.002 1.00 0.00 C ATOM 159 C TYR A 14 5.135 -3.050 7.258 1.00 0.00 C ATOM 160 O TYR A 14 5.836 -3.931 7.762 1.00 0.00 O ATOM 161 CB TYR A 14 2.712 -3.550 7.780 1.00 0.00 C ATOM 162 CG TYR A 14 1.390 -3.155 8.417 1.00 0.00 C ATOM 163 CD1 TYR A 14 1.157 -3.419 9.781 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.394 -2.525 7.642 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.068 -3.053 10.372 1.00 0.00 C ATOM 166 CE2 TYR A 14 -0.831 -2.159 8.230 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.066 -2.421 9.597 1.00 0.00 C ATOM 168 OH TYR A 14 -2.257 -2.064 10.158 1.00 0.00 O ATOM 0 H TYR A 14 3.151 -1.166 6.631 1.00 0.00 H new ATOM 0 HA TYR A 14 4.148 -2.526 9.056 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.558 -3.667 6.707 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.005 -4.525 8.168 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.919 -3.903 10.374 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.572 -2.323 6.596 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.244 -3.256 11.418 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.592 -1.677 7.635 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.824 -1.640 9.480 1.00 0.00 H new ATOM 178 N CYS A 15 5.435 -2.482 6.081 1.00 0.00 N ATOM 179 CA CYS A 15 6.632 -2.762 5.277 1.00 0.00 C ATOM 180 C CYS A 15 7.117 -1.517 4.493 1.00 0.00 C ATOM 181 O CYS A 15 6.497 -0.452 4.531 1.00 0.00 O ATOM 182 CB CYS A 15 6.372 -3.998 4.389 1.00 0.00 C ATOM 183 SG CYS A 15 5.195 -3.684 3.051 1.00 0.00 S ATOM 0 H CYS A 15 4.826 -1.788 5.647 1.00 0.00 H new ATOM 0 HA CYS A 15 7.464 -3.002 5.939 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.316 -4.334 3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.996 -4.811 5.011 1.00 0.00 H new ATOM 0 HG CYS A 15 4.087 -4.320 3.290 1.00 0.00 H new ATOM 188 N SER A 16 8.251 -1.631 3.794 1.00 0.00 N ATOM 189 CA SER A 16 8.938 -0.521 3.101 1.00 0.00 C ATOM 190 C SER A 16 8.362 -0.196 1.706 1.00 0.00 C ATOM 191 O SER A 16 9.106 0.111 0.769 1.00 0.00 O ATOM 192 CB SER A 16 10.451 -0.789 3.042 1.00 0.00 C ATOM 193 OG SER A 16 10.973 -1.043 4.342 1.00 0.00 O ATOM 0 H SER A 16 8.736 -2.522 3.688 1.00 0.00 H new ATOM 0 HA SER A 16 8.755 0.375 3.694 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.648 -1.643 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.960 0.069 2.603 1.00 0.00 H new ATOM 0 HG SER A 16 11.936 -1.212 4.280 1.00 0.00 H new ATOM 199 N PHE A 17 7.040 -0.301 1.539 1.00 0.00 N ATOM 200 CA PHE A 17 6.343 -0.242 0.244 1.00 0.00 C ATOM 201 C PHE A 17 5.642 1.099 -0.048 1.00 0.00 C ATOM 202 O PHE A 17 5.004 1.700 0.825 1.00 0.00 O ATOM 203 CB PHE A 17 5.359 -1.414 0.165 1.00 0.00 C ATOM 204 CG PHE A 17 4.493 -1.431 -1.082 1.00 0.00 C ATOM 205 CD1 PHE A 17 5.036 -1.806 -2.326 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.138 -1.060 -0.997 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.223 -1.818 -3.474 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.322 -1.102 -2.138 1.00 0.00 C ATOM 209 CZ PHE A 17 2.862 -1.476 -3.379 1.00 0.00 C ATOM 0 H PHE A 17 6.403 -0.434 2.324 1.00 0.00 H new ATOM 0 HA PHE A 17 7.102 -0.321 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.921 -2.347 0.214 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.711 -1.386 1.041 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.077 -2.084 -2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.725 -0.742 -0.051 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.645 -2.090 -4.430 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.276 -0.846 -2.061 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.234 -1.501 -4.258 1.00 0.00 H new ATOM 219 N THR A 18 5.711 1.513 -1.317 1.00 0.00 N ATOM 220 CA THR A 18 4.979 2.631 -1.942 1.00 0.00 C ATOM 221 C THR A 18 4.623 2.304 -3.400 1.00 0.00 C ATOM 222 O THR A 18 5.329 1.544 -4.071 1.00 0.00 O ATOM 223 CB THR A 18 5.794 3.941 -1.946 1.00 0.00 C ATOM 224 OG1 THR A 18 7.104 3.738 -2.441 1.00 0.00 O ATOM 225 CG2 THR A 18 5.918 4.580 -0.566 1.00 0.00 C ATOM 0 H THR A 18 6.322 1.045 -1.986 1.00 0.00 H new ATOM 0 HA THR A 18 4.079 2.769 -1.342 1.00 0.00 H new ATOM 0 HB THR A 18 5.234 4.612 -2.598 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.593 4.588 -2.432 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.503 5.497 -0.641 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.925 4.813 -0.182 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.415 3.887 0.113 1.00 0.00 H new ATOM 233 N CYS A 19 3.551 2.913 -3.916 1.00 0.00 N ATOM 234 CA CYS A 19 3.172 2.905 -5.334 1.00 0.00 C ATOM 235 C CYS A 19 2.646 4.294 -5.770 1.00 0.00 C ATOM 236 O CYS A 19 2.589 5.228 -4.962 1.00 0.00 O ATOM 237 CB CYS A 19 2.166 1.767 -5.566 1.00 0.00 C ATOM 238 SG CYS A 19 2.160 1.258 -7.310 1.00 0.00 S ATOM 0 H CYS A 19 2.900 3.444 -3.338 1.00 0.00 H new ATOM 0 HA CYS A 19 4.041 2.714 -5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.421 0.916 -4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.168 2.093 -5.274 1.00 0.00 H new ATOM 0 HG CYS A 19 1.304 0.294 -7.478 1.00 0.00 H new ATOM 244 N LEU A 20 2.299 4.461 -7.052 1.00 0.00 N ATOM 245 CA LEU A 20 1.975 5.766 -7.654 1.00 0.00 C ATOM 246 C LEU A 20 0.521 6.244 -7.464 1.00 0.00 C ATOM 247 O LEU A 20 0.267 7.448 -7.524 1.00 0.00 O ATOM 248 CB LEU A 20 2.416 5.788 -9.134 1.00 0.00 C ATOM 249 CG LEU A 20 1.473 5.139 -10.171 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.035 5.371 -11.576 1.00 0.00 C ATOM 251 CD2 LEU A 20 1.307 3.629 -9.986 1.00 0.00 C ATOM 0 H LEU A 20 2.234 3.685 -7.711 1.00 0.00 H new ATOM 0 HA LEU A 20 2.549 6.504 -7.094 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.569 6.828 -9.423 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.384 5.292 -9.203 1.00 0.00 H new ATOM 0 HG LEU A 20 0.498 5.605 -10.030 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.373 4.915 -12.312 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.107 6.442 -11.767 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.025 4.922 -11.651 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.632 3.241 -10.749 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.278 3.142 -10.079 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.893 3.427 -8.998 1.00 0.00 H new ATOM 263 N SER A 21 -0.430 5.330 -7.245 1.00 0.00 N ATOM 264 CA SER A 21 -1.875 5.626 -7.238 1.00 0.00 C ATOM 265 C SER A 21 -2.394 6.055 -5.859 1.00 0.00 C ATOM 266 O SER A 21 -1.908 5.585 -4.831 1.00 0.00 O ATOM 267 CB SER A 21 -2.671 4.417 -7.749 1.00 0.00 C ATOM 268 OG SER A 21 -2.239 4.057 -9.053 1.00 0.00 O ATOM 0 H SER A 21 -0.219 4.348 -7.065 1.00 0.00 H new ATOM 0 HA SER A 21 -2.022 6.473 -7.908 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.541 3.574 -7.070 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.735 4.653 -7.763 1.00 0.00 H new ATOM 0 HG SER A 21 -2.753 3.284 -9.366 1.00 0.00 H new ATOM 274 N LYS A 22 -3.435 6.898 -5.812 1.00 0.00 N ATOM 275 CA LYS A 22 -4.021 7.417 -4.554 1.00 0.00 C ATOM 276 C LYS A 22 -4.607 6.321 -3.651 1.00 0.00 C ATOM 277 O LYS A 22 -4.508 6.409 -2.426 1.00 0.00 O ATOM 278 CB LYS A 22 -5.090 8.477 -4.878 1.00 0.00 C ATOM 279 CG LYS A 22 -4.493 9.731 -5.538 1.00 0.00 C ATOM 280 CD LYS A 22 -5.582 10.773 -5.827 1.00 0.00 C ATOM 281 CE LYS A 22 -4.954 12.023 -6.451 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.984 13.034 -6.801 1.00 0.00 N ATOM 0 H LYS A 22 -3.903 7.246 -6.649 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.205 7.867 -3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.839 8.043 -5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.604 8.763 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.735 10.164 -4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.994 9.455 -6.467 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.328 10.354 -6.502 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.099 11.037 -4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.238 12.458 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.398 11.744 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.524 13.867 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.653 12.626 -7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.497 13.318 -5.942 1.00 0.00 H new ATOM 296 N GLY A 23 -5.187 5.277 -4.252 1.00 0.00 N ATOM 297 CA GLY A 23 -5.827 4.146 -3.564 1.00 0.00 C ATOM 298 C GLY A 23 -4.916 2.952 -3.241 1.00 0.00 C ATOM 299 O GLY A 23 -5.386 1.992 -2.626 1.00 0.00 O ATOM 0 H GLY A 23 -5.226 5.191 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.259 4.511 -2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.653 3.791 -4.181 1.00 0.00 H new ATOM 303 N HIS A 24 -3.638 2.968 -3.650 1.00 0.00 N ATOM 304 CA HIS A 24 -2.764 1.783 -3.595 1.00 0.00 C ATOM 305 C HIS A 24 -2.602 1.194 -2.183 1.00 0.00 C ATOM 306 O HIS A 24 -2.572 -0.029 -2.022 1.00 0.00 O ATOM 307 CB HIS A 24 -1.390 2.101 -4.214 1.00 0.00 C ATOM 308 CG HIS A 24 -0.409 2.803 -3.297 1.00 0.00 C ATOM 309 ND1 HIS A 24 -0.289 4.156 -3.096 1.00 0.00 N ATOM 310 CD2 HIS A 24 0.549 2.205 -2.523 1.00 0.00 C ATOM 311 CE1 HIS A 24 0.706 4.369 -2.220 1.00 0.00 C ATOM 312 NE2 HIS A 24 1.262 3.204 -1.852 1.00 0.00 N ATOM 0 H HIS A 24 -3.182 3.799 -4.027 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.261 1.011 -4.183 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.939 1.169 -4.554 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.543 2.722 -5.097 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.859 4.877 -3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.724 1.142 -2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.015 5.340 -1.862 1.00 0.00 H new ATOM 320 N LEU A 25 -2.535 2.048 -1.158 1.00 0.00 N ATOM 321 CA LEU A 25 -2.305 1.641 0.228 1.00 0.00 C ATOM 322 C LEU A 25 -3.471 0.815 0.795 1.00 0.00 C ATOM 323 O LEU A 25 -3.243 -0.180 1.485 1.00 0.00 O ATOM 324 CB LEU A 25 -2.032 2.908 1.058 1.00 0.00 C ATOM 325 CG LEU A 25 -1.778 2.638 2.554 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.594 1.698 2.775 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.497 3.953 3.276 1.00 0.00 C ATOM 0 H LEU A 25 -2.641 3.056 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.440 0.980 0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.167 3.423 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.882 3.583 0.961 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.674 2.162 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.452 1.536 3.844 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.791 0.744 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.307 2.142 2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.318 3.757 4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.617 4.426 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.355 4.617 3.170 1.00 0.00 H new ATOM 339 N LYS A 26 -4.716 1.181 0.461 1.00 0.00 N ATOM 340 CA LYS A 26 -5.919 0.451 0.891 1.00 0.00 C ATOM 341 C LYS A 26 -5.915 -0.977 0.342 1.00 0.00 C ATOM 342 O LYS A 26 -6.081 -1.925 1.106 1.00 0.00 O ATOM 343 CB LYS A 26 -7.173 1.242 0.475 1.00 0.00 C ATOM 344 CG LYS A 26 -8.462 0.616 1.029 1.00 0.00 C ATOM 345 CD LYS A 26 -9.688 1.464 0.665 1.00 0.00 C ATOM 346 CE LYS A 26 -10.960 0.821 1.231 1.00 0.00 C ATOM 347 NZ LYS A 26 -12.170 1.620 0.906 1.00 0.00 N ATOM 0 H LYS A 26 -4.919 1.996 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.926 0.361 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.088 2.269 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.230 1.285 -0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.581 -0.391 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.389 0.523 2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.573 2.473 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.768 1.555 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.069 -0.186 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.868 0.723 2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.010 1.155 1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.076 2.573 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.271 1.692 -0.127 1.00 0.00 H new ATOM 361 N VAL A 27 -5.639 -1.137 -0.957 1.00 0.00 N ATOM 362 CA VAL A 27 -5.543 -2.459 -1.602 1.00 0.00 C ATOM 363 C VAL A 27 -4.357 -3.255 -1.050 1.00 0.00 C ATOM 364 O VAL A 27 -4.509 -4.436 -0.752 1.00 0.00 O ATOM 365 CB VAL A 27 -5.459 -2.344 -3.140 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.464 -3.730 -3.804 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.648 -1.556 -3.706 1.00 0.00 C ATOM 0 H VAL A 27 -5.475 -0.357 -1.594 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.459 -3.000 -1.365 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.526 -1.825 -3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.404 -3.615 -4.886 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.608 -4.305 -3.452 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.384 -4.254 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.559 -1.493 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.577 -2.063 -3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.653 -0.551 -3.283 1.00 0.00 H new ATOM 377 N HIS A 28 -3.199 -2.623 -0.835 1.00 0.00 N ATOM 378 CA HIS A 28 -2.016 -3.279 -0.272 1.00 0.00 C ATOM 379 C HIS A 28 -2.282 -3.867 1.125 1.00 0.00 C ATOM 380 O HIS A 28 -1.987 -5.038 1.366 1.00 0.00 O ATOM 381 CB HIS A 28 -0.855 -2.277 -0.259 1.00 0.00 C ATOM 382 CG HIS A 28 0.417 -2.840 0.315 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.277 -3.713 -0.307 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.950 -2.555 1.542 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.310 -3.950 0.513 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.157 -3.273 1.677 1.00 0.00 N ATOM 0 H HIS A 28 -3.056 -1.636 -1.048 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.752 -4.129 -0.901 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.666 -1.939 -1.278 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.148 -1.400 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.521 -1.894 2.280 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.147 -4.591 0.279 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.783 -3.281 2.482 1.00 0.00 H new ATOM 394 N ILE A 29 -2.906 -3.107 2.032 1.00 0.00 N ATOM 395 CA ILE A 29 -3.276 -3.605 3.369 1.00 0.00 C ATOM 396 C ILE A 29 -4.315 -4.737 3.263 1.00 0.00 C ATOM 397 O ILE A 29 -4.170 -5.768 3.917 1.00 0.00 O ATOM 398 CB ILE A 29 -3.742 -2.430 4.265 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.548 -1.482 4.543 1.00 0.00 C ATOM 400 CG2 ILE A 29 -4.330 -2.937 5.597 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.939 -0.153 5.205 1.00 0.00 C ATOM 0 H ILE A 29 -3.169 -2.136 1.865 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.401 -4.042 3.850 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.527 -1.889 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.832 -1.997 5.183 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.040 -1.270 3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.647 -2.087 6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.188 -3.579 5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.572 -3.504 6.137 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.046 0.451 5.365 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.631 0.386 4.558 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.419 -0.351 6.163 1.00 0.00 H new ATOM 413 N GLU A 30 -5.311 -4.598 2.383 1.00 0.00 N ATOM 414 CA GLU A 30 -6.401 -5.571 2.181 1.00 0.00 C ATOM 415 C GLU A 30 -6.002 -6.830 1.371 1.00 0.00 C ATOM 416 O GLU A 30 -6.843 -7.701 1.133 1.00 0.00 O ATOM 417 CB GLU A 30 -7.605 -4.840 1.550 1.00 0.00 C ATOM 418 CG GLU A 30 -8.984 -5.410 1.919 1.00 0.00 C ATOM 419 CD GLU A 30 -9.405 -5.022 3.351 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.073 -5.763 4.306 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.084 -3.982 3.526 1.00 0.00 O ATOM 0 H GLU A 30 -5.388 -3.785 1.772 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.668 -5.966 3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.571 -3.792 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.497 -4.866 0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.728 -5.045 1.211 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.963 -6.496 1.829 1.00 0.00 H new ATOM 428 N ARG A 31 -4.747 -6.942 0.905 1.00 0.00 N ATOM 429 CA ARG A 31 -4.258 -8.075 0.085 1.00 0.00 C ATOM 430 C ARG A 31 -2.945 -8.690 0.581 1.00 0.00 C ATOM 431 O ARG A 31 -2.803 -9.911 0.547 1.00 0.00 O ATOM 432 CB ARG A 31 -4.120 -7.634 -1.387 1.00 0.00 C ATOM 433 CG ARG A 31 -5.439 -7.215 -2.065 1.00 0.00 C ATOM 434 CD ARG A 31 -6.406 -8.388 -2.252 1.00 0.00 C ATOM 435 NE ARG A 31 -7.681 -7.946 -2.849 1.00 0.00 N ATOM 436 CZ ARG A 31 -8.778 -7.579 -2.210 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.854 -7.524 -0.909 1.00 0.00 N ATOM 438 NH2 ARG A 31 -9.845 -7.252 -2.881 1.00 0.00 N ATOM 0 H ARG A 31 -4.029 -6.240 1.087 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.006 -8.863 0.178 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.421 -6.799 -1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.680 -8.452 -1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.922 -6.443 -1.465 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.219 -6.772 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.946 -9.142 -2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.598 -8.860 -1.288 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.720 -7.921 -3.868 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.044 -7.770 -0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.723 -7.235 -0.461 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.834 -7.279 -3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.691 -6.969 -2.387 1.00 0.00 H new ATOM 452 N VAL A 32 -2.005 -7.871 1.058 1.00 0.00 N ATOM 453 CA VAL A 32 -0.668 -8.306 1.514 1.00 0.00 C ATOM 454 C VAL A 32 -0.621 -8.500 3.033 1.00 0.00 C ATOM 455 O VAL A 32 -0.021 -9.466 3.509 1.00 0.00 O ATOM 456 CB VAL A 32 0.416 -7.314 1.037 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.827 -7.758 1.438 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.394 -7.173 -0.494 1.00 0.00 C ATOM 0 H VAL A 32 -2.148 -6.865 1.143 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.461 -9.278 1.065 1.00 0.00 H new ATOM 0 HB VAL A 32 0.184 -6.364 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.553 -7.028 1.080 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.891 -7.831 2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.042 -8.731 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.166 -6.469 -0.806 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.582 -8.144 -0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.582 -6.805 -0.812 1.00 0.00 H new ATOM 468 N HIS A 33 -1.288 -7.628 3.798 1.00 0.00 N ATOM 469 CA HIS A 33 -1.279 -7.645 5.272 1.00 0.00 C ATOM 470 C HIS A 33 -2.577 -8.190 5.907 1.00 0.00 C ATOM 471 O HIS A 33 -2.688 -8.254 7.134 1.00 0.00 O ATOM 472 CB HIS A 33 -0.866 -6.260 5.794 1.00 0.00 C ATOM 473 CG HIS A 33 0.507 -5.848 5.314 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.689 -6.504 5.570 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.808 -4.792 4.498 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.681 -5.870 4.928 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.199 -4.795 4.260 1.00 0.00 N ATOM 0 H HIS A 33 -1.859 -6.878 3.408 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.531 -8.370 5.594 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.598 -5.520 5.471 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.880 -6.267 6.884 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.793 -7.335 6.152 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.101 -4.077 4.103 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.717 -6.174 4.942 1.00 0.00 H new