USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 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 Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 78:sc= 0.321 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 80:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.591 23.163 6.508 1.00 0.00 N ATOM 94 CA LEU A 7 -0.415 22.951 5.075 1.00 0.00 C ATOM 95 C LEU A 7 0.475 21.740 4.818 1.00 0.00 C ATOM 96 O LEU A 7 0.190 20.924 3.941 1.00 0.00 O ATOM 97 CB LEU A 7 0.214 24.192 4.438 1.00 0.00 C ATOM 98 CG LEU A 7 -0.653 24.663 3.267 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.055 25.935 2.660 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.703 23.566 2.199 1.00 0.00 C ATOM 0 HA LEU A 7 -1.394 22.770 4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.306 24.987 5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.221 23.964 4.089 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.661 24.873 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.675 26.267 1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.017 26.717 3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.953 25.728 2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.320 23.899 1.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.306 23.357 1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.131 22.660 2.628 1.00 0.00 H new ATOM 112 N ILE A 8 1.552 21.630 5.589 1.00 0.00 N ATOM 113 CA ILE A 8 2.478 20.514 5.435 1.00 0.00 C ATOM 114 C ILE A 8 1.803 19.201 5.819 1.00 0.00 C ATOM 115 O ILE A 8 2.008 18.174 5.172 1.00 0.00 O ATOM 116 CB ILE A 8 3.711 20.733 6.314 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.529 21.903 5.761 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.569 19.467 6.313 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.459 22.436 6.852 1.00 0.00 C ATOM 0 H ILE A 8 1.804 22.294 6.321 1.00 0.00 H new ATOM 0 HA ILE A 8 2.783 20.461 4.390 1.00 0.00 H new ATOM 0 HB ILE A 8 3.396 20.958 7.333 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.111 21.578 4.899 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.864 22.695 5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.448 19.622 6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.987 18.633 6.705 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.885 19.242 5.294 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.042 23.269 6.459 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.866 22.777 7.701 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.133 21.643 7.175 1.00 0.00 H new ATOM 131 N THR A 9 0.997 19.242 6.874 1.00 0.00 N ATOM 132 CA THR A 9 0.296 18.049 7.334 1.00 0.00 C ATOM 133 C THR A 9 -0.661 17.544 6.259 1.00 0.00 C ATOM 134 O THR A 9 -0.677 16.357 5.936 1.00 0.00 O ATOM 135 CB THR A 9 -0.488 18.364 8.611 1.00 0.00 C ATOM 136 OG1 THR A 9 0.420 18.708 9.649 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.301 17.137 9.028 1.00 0.00 C ATOM 0 H THR A 9 0.814 20.082 7.423 1.00 0.00 H new ATOM 0 HA THR A 9 1.033 17.274 7.542 1.00 0.00 H new ATOM 0 HB THR A 9 -1.164 19.199 8.427 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.080 18.912 10.467 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.859 17.362 9.937 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.997 16.873 8.231 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.628 16.300 9.213 1.00 0.00 H new ATOM 145 N LEU A 10 -1.457 18.452 5.707 1.00 0.00 N ATOM 146 CA LEU A 10 -2.412 18.086 4.669 1.00 0.00 C ATOM 147 C LEU A 10 -1.703 17.383 3.514 1.00 0.00 C ATOM 148 O LEU A 10 -2.171 16.356 3.020 1.00 0.00 O ATOM 149 CB LEU A 10 -3.120 19.337 4.147 1.00 0.00 C ATOM 150 CG LEU A 10 -4.286 18.928 3.242 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.608 19.179 3.965 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.245 19.752 1.953 1.00 0.00 C ATOM 0 H LEU A 10 -1.460 19.440 5.959 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.146 17.405 5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.487 19.935 4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.418 19.960 3.593 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.201 17.869 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.437 18.887 3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.638 18.591 4.882 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.694 20.238 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.075 19.461 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.328 20.811 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.303 19.571 1.435 1.00 0.00 H new ATOM 164 N THR A 11 -0.577 17.945 3.088 1.00 0.00 N ATOM 165 CA THR A 11 0.183 17.363 1.989 1.00 0.00 C ATOM 166 C THR A 11 0.733 15.996 2.382 1.00 0.00 C ATOM 167 O THR A 11 0.632 15.035 1.622 1.00 0.00 O ATOM 168 CB THR A 11 1.340 18.289 1.606 1.00 0.00 C ATOM 169 OG1 THR A 11 0.827 19.569 1.267 1.00 0.00 O ATOM 170 CG2 THR A 11 2.094 17.705 0.408 1.00 0.00 C ATOM 0 H THR A 11 -0.174 18.795 3.483 1.00 0.00 H new ATOM 0 HA THR A 11 -0.484 17.242 1.135 1.00 0.00 H new ATOM 0 HB THR A 11 2.024 18.382 2.450 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.600 20.058 2.086 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.917 18.367 0.138 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.489 16.723 0.670 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.414 17.608 -0.438 1.00 0.00 H new ATOM 178 N VAL A 12 1.315 15.916 3.572 1.00 0.00 N ATOM 179 CA VAL A 12 1.879 14.661 4.053 1.00 0.00 C ATOM 180 C VAL A 12 0.793 13.595 4.176 1.00 0.00 C ATOM 181 O VAL A 12 1.054 12.407 4.007 1.00 0.00 O ATOM 182 CB VAL A 12 2.540 14.875 5.417 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.964 13.526 5.998 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.775 15.766 5.249 1.00 0.00 C ATOM 0 H VAL A 12 1.409 16.700 4.218 1.00 0.00 H new ATOM 0 HA VAL A 12 2.625 14.322 3.334 1.00 0.00 H new ATOM 0 HB VAL A 12 1.831 15.354 6.092 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.434 13.680 6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.087 12.889 6.116 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.673 13.046 5.323 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.247 15.920 6.219 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.482 15.284 4.573 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.475 16.729 4.835 1.00 0.00 H new ATOM 194 N GLY A 13 -0.426 14.029 4.462 1.00 0.00 N ATOM 195 CA GLY A 13 -1.549 13.110 4.603 1.00 0.00 C ATOM 196 C GLY A 13 -1.980 12.563 3.248 1.00 0.00 C ATOM 197 O GLY A 13 -2.178 11.362 3.084 1.00 0.00 O ATOM 0 H GLY A 13 -0.664 15.011 4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.269 12.286 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.387 13.623 5.075 1.00 0.00 H new ATOM 201 N PHE A 14 -2.110 13.453 2.277 1.00 0.00 N ATOM 202 CA PHE A 14 -2.513 13.061 0.933 1.00 0.00 C ATOM 203 C PHE A 14 -1.410 12.247 0.271 1.00 0.00 C ATOM 204 O PHE A 14 -1.679 11.357 -0.535 1.00 0.00 O ATOM 205 CB PHE A 14 -2.818 14.300 0.088 1.00 0.00 C ATOM 206 CG PHE A 14 -3.154 13.878 -1.324 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.294 13.102 -1.570 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.326 14.261 -2.386 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.604 12.709 -2.877 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.636 13.867 -3.694 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.776 13.092 -3.938 1.00 0.00 C ATOM 0 H PHE A 14 -1.943 14.452 2.393 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.413 12.450 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.651 14.853 0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.959 14.971 0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.934 12.807 -0.751 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.448 14.861 -2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.482 12.110 -3.067 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.996 14.161 -4.513 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.017 12.789 -4.946 1.00 0.00 H new ATOM 221 N GLY A 15 -0.166 12.557 0.624 1.00 0.00 N ATOM 222 CA GLY A 15 0.979 11.847 0.056 1.00 0.00 C ATOM 223 C GLY A 15 1.063 10.432 0.614 1.00 0.00 C ATOM 224 O GLY A 15 1.434 9.491 -0.094 1.00 0.00 O ATOM 0 H GLY A 15 0.075 13.287 1.294 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.889 11.811 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.898 12.388 0.282 1.00 0.00 H new ATOM 228 N ILE A 16 0.704 10.283 1.884 1.00 0.00 N ATOM 229 CA ILE A 16 0.739 8.970 2.521 1.00 0.00 C ATOM 230 C ILE A 16 -0.348 8.067 1.956 1.00 0.00 C ATOM 231 O ILE A 16 -0.148 6.866 1.777 1.00 0.00 O ATOM 232 CB ILE A 16 0.555 9.117 4.035 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.826 9.714 4.649 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.272 7.746 4.654 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.815 8.594 4.976 1.00 0.00 C ATOM 0 H ILE A 16 0.389 11.043 2.487 1.00 0.00 H new ATOM 0 HA ILE A 16 1.709 8.516 2.317 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.287 9.780 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.279 10.421 3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.578 10.269 5.554 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.141 7.853 5.731 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.636 7.330 4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.109 7.077 4.455 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.718 9.022 5.412 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.361 7.903 5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.072 8.058 4.063 1.00 0.00 H new ATOM 247 N LEU A 17 -1.491 8.658 1.672 1.00 0.00 N ATOM 248 CA LEU A 17 -2.614 7.905 1.115 1.00 0.00 C ATOM 249 C LEU A 17 -2.253 7.348 -0.259 1.00 0.00 C ATOM 250 O LEU A 17 -2.526 6.184 -0.557 1.00 0.00 O ATOM 251 CB LEU A 17 -3.851 8.802 0.994 1.00 0.00 C ATOM 252 CG LEU A 17 -5.021 8.171 1.752 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.244 9.087 1.657 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.355 6.811 1.136 1.00 0.00 C ATOM 0 H LEU A 17 -1.674 9.651 1.814 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.836 7.077 1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.635 9.792 1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.114 8.935 -0.055 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.746 8.038 2.798 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.078 8.638 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.008 10.056 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.519 9.220 0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.188 6.362 1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.630 6.943 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.485 6.158 1.203 1.00 0.00 H new ATOM 266 N ILE A 18 -1.632 8.181 -1.083 1.00 0.00 N ATOM 267 CA ILE A 18 -1.231 7.759 -2.420 1.00 0.00 C ATOM 268 C ILE A 18 -0.268 6.578 -2.340 1.00 0.00 C ATOM 269 O ILE A 18 -0.382 5.619 -3.102 1.00 0.00 O ATOM 270 CB ILE A 18 -0.554 8.919 -3.152 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.594 9.994 -3.471 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.068 8.412 -4.453 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.885 11.275 -3.914 1.00 0.00 C ATOM 0 H ILE A 18 -1.396 9.146 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.122 7.453 -2.968 1.00 0.00 H new ATOM 0 HB ILE A 18 0.226 9.341 -2.518 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.263 9.645 -4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.209 10.191 -2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.550 9.240 -4.973 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.809 7.645 -4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.711 7.989 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.626 12.041 -4.141 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.234 11.626 -3.113 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.289 11.072 -4.804 1.00 0.00 H new ATOM 285 N PHE A 19 0.677 6.657 -1.408 1.00 0.00 N ATOM 286 CA PHE A 19 1.655 5.585 -1.237 1.00 0.00 C ATOM 287 C PHE A 19 0.960 4.280 -0.862 1.00 0.00 C ATOM 288 O PHE A 19 1.263 3.221 -1.413 1.00 0.00 O ATOM 289 CB PHE A 19 2.659 5.963 -0.147 1.00 0.00 C ATOM 290 CG PHE A 19 4.063 5.721 -0.647 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.741 6.729 -1.343 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.686 4.490 -0.415 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.043 6.504 -1.807 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.988 4.265 -0.879 1.00 0.00 C ATOM 295 CZ PHE A 19 6.666 5.273 -1.575 1.00 0.00 C ATOM 0 H PHE A 19 0.787 7.442 -0.766 1.00 0.00 H new ATOM 0 HA PHE A 19 2.181 5.444 -2.181 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.535 7.010 0.128 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.475 5.374 0.751 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.260 7.679 -1.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.163 3.713 0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.566 7.281 -2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.469 3.315 -0.700 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.670 5.100 -1.933 1.00 0.00 H new ATOM 305 N SER A 20 0.025 4.364 0.077 1.00 0.00 N ATOM 306 CA SER A 20 -0.708 3.184 0.515 1.00 0.00 C ATOM 307 C SER A 20 -1.548 2.618 -0.626 1.00 0.00 C ATOM 308 O SER A 20 -1.593 1.404 -0.825 1.00 0.00 O ATOM 309 CB SER A 20 -1.614 3.538 1.696 1.00 0.00 C ATOM 310 OG SER A 20 -0.846 3.543 2.894 1.00 0.00 O ATOM 0 H SER A 20 -0.241 5.230 0.546 1.00 0.00 H new ATOM 0 HA SER A 20 0.013 2.428 0.827 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.070 4.515 1.539 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.427 2.816 1.775 1.00 0.00 H new ATOM 0 HG SER A 20 -1.424 3.771 3.652 1.00 0.00 H new ATOM 316 N LEU A 21 -2.212 3.501 -1.372 1.00 0.00 N ATOM 317 CA LEU A 21 -3.038 3.078 -2.482 1.00 0.00 C ATOM 318 C LEU A 21 -2.221 2.256 -3.469 1.00 0.00 C ATOM 319 O LEU A 21 -2.692 1.249 -3.991 1.00 0.00 O ATOM 320 CB LEU A 21 -3.615 4.307 -3.190 1.00 0.00 C ATOM 321 CG LEU A 21 -4.526 3.857 -4.328 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.810 4.686 -4.318 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.807 4.048 -5.664 1.00 0.00 C ATOM 0 H LEU A 21 -2.189 4.510 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.851 2.461 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.174 4.919 -2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.808 4.928 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.775 2.804 -4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.459 4.362 -5.132 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.325 4.548 -3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.564 5.740 -4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.458 3.726 -6.477 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.556 5.101 -5.795 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.894 3.453 -5.674 1.00 0.00 H new ATOM 335 N ILE A 22 -0.993 2.696 -3.721 1.00 0.00 N ATOM 336 CA ILE A 22 -0.119 1.991 -4.655 1.00 0.00 C ATOM 337 C ILE A 22 0.209 0.596 -4.135 1.00 0.00 C ATOM 338 O ILE A 22 0.266 -0.367 -4.901 1.00 0.00 O ATOM 339 CB ILE A 22 1.177 2.778 -4.856 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.880 4.056 -5.646 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.182 1.924 -5.632 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.078 5.003 -5.559 1.00 0.00 C ATOM 0 H ILE A 22 -0.582 3.528 -3.298 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.640 1.899 -5.608 1.00 0.00 H new ATOM 0 HB ILE A 22 1.596 3.038 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.672 3.812 -6.688 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.011 4.543 -5.249 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.105 2.487 -5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.395 1.014 -5.072 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.763 1.662 -6.604 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.865 5.912 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.266 5.258 -4.516 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.958 4.515 -5.977 1.00 0.00 H new ATOM 354 N VAL A 23 0.422 0.494 -2.829 1.00 0.00 N ATOM 355 CA VAL A 23 0.745 -0.789 -2.214 1.00 0.00 C ATOM 356 C VAL A 23 -0.424 -1.759 -2.351 1.00 0.00 C ATOM 357 O VAL A 23 -0.253 -2.893 -2.799 1.00 0.00 O ATOM 358 CB VAL A 23 1.074 -0.591 -0.732 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.179 -1.953 -0.045 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.407 0.150 -0.601 1.00 0.00 C ATOM 0 H VAL A 23 0.378 1.278 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 23 1.612 -1.207 -2.726 1.00 0.00 H new ATOM 0 HB VAL A 23 0.284 -0.007 -0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.413 -1.811 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.230 -2.482 -0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.968 -2.538 -0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.642 0.292 0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.196 -0.435 -1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.333 1.121 -1.090 1.00 0.00 H new ATOM 370 N THR A 24 -1.611 -1.304 -1.968 1.00 0.00 N ATOM 371 CA THR A 24 -2.801 -2.142 -2.054 1.00 0.00 C ATOM 372 C THR A 24 -3.113 -2.478 -3.510 1.00 0.00 C ATOM 373 O THR A 24 -3.626 -3.554 -3.812 1.00 0.00 O ATOM 374 CB THR A 24 -3.996 -1.420 -1.426 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.736 -1.191 -0.046 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.255 -2.278 -1.573 1.00 0.00 C ATOM 0 H THR A 24 -1.775 -0.368 -1.598 1.00 0.00 H new ATOM 0 HA THR A 24 -2.612 -3.068 -1.511 1.00 0.00 H new ATOM 0 HB THR A 24 -4.150 -0.467 -1.933 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.499 -0.727 0.358 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.103 -1.760 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.455 -2.453 -2.630 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.105 -3.233 -1.069 1.00 0.00 H new ATOM 384 N TYR A 25 -2.798 -1.551 -4.407 1.00 0.00 N ATOM 385 CA TYR A 25 -3.053 -1.763 -5.827 1.00 0.00 C ATOM 386 C TYR A 25 -2.152 -2.864 -6.374 1.00 0.00 C ATOM 387 O TYR A 25 -2.603 -3.741 -7.110 1.00 0.00 O ATOM 388 CB TYR A 25 -2.806 -0.464 -6.599 1.00 0.00 C ATOM 389 CG TYR A 25 -3.053 -0.699 -8.070 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.358 -0.654 -8.575 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.978 -0.961 -8.928 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.588 -0.872 -9.940 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.209 -1.177 -10.291 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.513 -1.132 -10.798 1.00 0.00 C ATOM 395 OH TYR A 25 -3.740 -1.347 -12.141 1.00 0.00 O ATOM 0 H TYR A 25 -2.370 -0.654 -4.180 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.092 -2.067 -5.951 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.465 0.322 -6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.783 -0.123 -6.441 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.187 -0.451 -7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.971 -0.996 -8.538 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.595 -0.839 -10.330 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.380 -1.379 -10.953 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.887 -1.512 -12.595 1.00 0.00 H new ATOM 405 N CYS A 26 -0.876 -2.816 -6.006 1.00 0.00 N ATOM 406 CA CYS A 26 0.079 -3.816 -6.465 1.00 0.00 C ATOM 407 C CYS A 26 -0.303 -5.198 -5.947 1.00 0.00 C ATOM 408 O CYS A 26 -0.053 -6.209 -6.606 1.00 0.00 O ATOM 409 CB CYS A 26 1.485 -3.457 -5.980 1.00 0.00 C ATOM 410 SG CYS A 26 1.971 -1.857 -6.671 1.00 0.00 S ATOM 0 H CYS A 26 -0.482 -2.100 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 26 0.065 -3.832 -7.555 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.506 -3.416 -4.891 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.194 -4.227 -6.284 1.00 0.00 H new ATOM 0 HG CYS A 26 1.419 -0.902 -5.984 1.00 0.00 H new ATOM 416 N ILE A 27 -0.914 -5.234 -4.768 1.00 0.00 N ATOM 417 CA ILE A 27 -1.331 -6.499 -4.174 1.00 0.00 C ATOM 418 C ILE A 27 -2.521 -7.080 -4.930 1.00 0.00 C ATOM 419 O ILE A 27 -2.556 -8.273 -5.230 1.00 0.00 O ATOM 420 CB ILE A 27 -1.707 -6.289 -2.705 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.436 -6.078 -1.879 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.455 -7.518 -2.185 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.810 -5.574 -0.485 1.00 0.00 C ATOM 0 H ILE A 27 -1.130 -4.409 -4.208 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.499 -7.200 -4.238 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.348 -5.412 -2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.120 -7.013 -1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.217 -5.359 -2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.722 -7.366 -1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.361 -7.668 -2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.816 -8.397 -2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.096 -5.424 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.347 -4.629 -0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.446 -6.309 0.009 1.00 0.00 H new