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 72:sc= 0.168 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0675 USER MOD Single : A 24 THR OG1 : rot 75:sc= 0.524 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.00274 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.168 22.985 6.607 1.00 0.00 N ATOM 94 CA LEU A 7 -0.878 22.751 5.198 1.00 0.00 C ATOM 95 C LEU A 7 0.081 21.576 5.037 1.00 0.00 C ATOM 96 O LEU A 7 -0.138 20.690 4.210 1.00 0.00 O ATOM 97 CB LEU A 7 -0.257 24.006 4.577 1.00 0.00 C ATOM 98 CG LEU A 7 0.001 23.767 3.088 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.563 24.936 2.279 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.509 23.659 2.844 1.00 0.00 C ATOM 0 HA LEU A 7 -1.812 22.517 4.688 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.924 24.858 4.709 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.677 24.251 5.084 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.486 22.842 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.379 24.766 1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.636 25.015 2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.076 25.861 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.695 23.489 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.995 24.584 3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.912 22.827 3.421 1.00 0.00 H new ATOM 112 N ILE A 8 1.146 21.575 5.831 1.00 0.00 N ATOM 113 CA ILE A 8 2.132 20.502 5.768 1.00 0.00 C ATOM 114 C ILE A 8 1.483 19.163 6.098 1.00 0.00 C ATOM 115 O ILE A 8 1.788 18.145 5.477 1.00 0.00 O ATOM 116 CB ILE A 8 3.270 20.779 6.751 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.059 22.004 6.285 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.201 19.566 6.810 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.961 22.493 7.421 1.00 0.00 C ATOM 0 H ILE A 8 1.348 22.299 6.521 1.00 0.00 H new ATOM 0 HA ILE A 8 2.533 20.459 4.755 1.00 0.00 H new ATOM 0 HB ILE A 8 2.856 20.968 7.742 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.661 21.752 5.412 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.375 22.797 5.983 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.012 19.764 7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.640 18.692 7.142 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.615 19.377 5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.523 23.366 7.089 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.349 22.762 8.282 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.654 21.700 7.702 1.00 0.00 H new ATOM 131 N THR A 9 0.589 19.172 7.081 1.00 0.00 N ATOM 132 CA THR A 9 -0.097 17.950 7.488 1.00 0.00 C ATOM 133 C THR A 9 -0.834 17.331 6.304 1.00 0.00 C ATOM 134 O THR A 9 -0.688 16.143 6.020 1.00 0.00 O ATOM 135 CB THR A 9 -1.097 18.259 8.605 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.417 18.870 9.693 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.760 16.965 9.079 1.00 0.00 C ATOM 0 H THR A 9 0.324 20.004 7.607 1.00 0.00 H new ATOM 0 HA THR A 9 0.648 17.242 7.851 1.00 0.00 H new ATOM 0 HB THR A 9 -1.862 18.936 8.226 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.057 19.070 10.408 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.471 17.190 9.874 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.284 16.498 8.245 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.998 16.283 9.456 1.00 0.00 H new ATOM 145 N LEU A 10 -1.627 18.144 5.615 1.00 0.00 N ATOM 146 CA LEU A 10 -2.382 17.661 4.465 1.00 0.00 C ATOM 147 C LEU A 10 -1.447 17.042 3.433 1.00 0.00 C ATOM 148 O LEU A 10 -1.749 15.999 2.855 1.00 0.00 O ATOM 149 CB LEU A 10 -3.157 18.815 3.826 1.00 0.00 C ATOM 150 CG LEU A 10 -4.661 18.571 3.972 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.028 18.483 5.456 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.428 19.727 3.328 1.00 0.00 C ATOM 0 H LEU A 10 -1.763 19.132 5.830 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.082 16.899 4.808 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.884 19.757 4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.894 18.903 2.772 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.924 17.636 3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.099 18.309 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.482 17.660 5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.764 19.417 5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.499 19.555 3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.161 20.661 3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.171 19.790 2.271 1.00 0.00 H new ATOM 164 N THR A 11 -0.310 17.690 3.209 1.00 0.00 N ATOM 165 CA THR A 11 0.660 17.191 2.245 1.00 0.00 C ATOM 166 C THR A 11 1.116 15.785 2.623 1.00 0.00 C ATOM 167 O THR A 11 1.162 14.890 1.782 1.00 0.00 O ATOM 168 CB THR A 11 1.873 18.125 2.192 1.00 0.00 C ATOM 169 OG1 THR A 11 1.450 19.423 1.798 1.00 0.00 O ATOM 170 CG2 THR A 11 2.891 17.590 1.183 1.00 0.00 C ATOM 0 H THR A 11 -0.039 18.555 3.678 1.00 0.00 H new ATOM 0 HA THR A 11 0.185 17.156 1.265 1.00 0.00 H new ATOM 0 HB THR A 11 2.336 18.175 3.177 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.951 19.841 2.531 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.753 18.256 1.147 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.215 16.594 1.486 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.432 17.538 0.196 1.00 0.00 H new ATOM 178 N VAL A 12 1.457 15.598 3.893 1.00 0.00 N ATOM 179 CA VAL A 12 1.917 14.299 4.368 1.00 0.00 C ATOM 180 C VAL A 12 0.791 13.268 4.310 1.00 0.00 C ATOM 181 O VAL A 12 1.033 12.076 4.141 1.00 0.00 O ATOM 182 CB VAL A 12 2.418 14.421 5.808 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.084 13.111 6.233 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.431 15.566 5.903 1.00 0.00 C ATOM 0 H VAL A 12 1.424 16.325 4.608 1.00 0.00 H new ATOM 0 HA VAL A 12 2.729 13.967 3.721 1.00 0.00 H new ATOM 0 HB VAL A 12 1.575 14.628 6.467 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.440 13.200 7.259 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.361 12.298 6.169 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.926 12.900 5.574 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.787 15.652 6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.274 15.362 5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.954 16.500 5.605 1.00 0.00 H new ATOM 194 N GLY A 13 -0.439 13.743 4.454 1.00 0.00 N ATOM 195 CA GLY A 13 -1.603 12.866 4.428 1.00 0.00 C ATOM 196 C GLY A 13 -1.884 12.371 3.016 1.00 0.00 C ATOM 197 O GLY A 13 -2.137 11.186 2.795 1.00 0.00 O ATOM 0 H GLY A 13 -0.657 14.730 4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.436 12.015 5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.473 13.400 4.810 1.00 0.00 H new ATOM 201 N PHE A 14 -1.831 13.289 2.066 1.00 0.00 N ATOM 202 CA PHE A 14 -2.075 12.953 0.672 1.00 0.00 C ATOM 203 C PHE A 14 -0.898 12.175 0.114 1.00 0.00 C ATOM 204 O PHE A 14 -1.060 11.316 -0.751 1.00 0.00 O ATOM 205 CB PHE A 14 -2.292 14.226 -0.153 1.00 0.00 C ATOM 206 CG PHE A 14 -2.331 13.873 -1.621 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.529 13.455 -2.213 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.163 13.960 -2.388 1.00 0.00 C ATOM 209 CE1 PHE A 14 -3.560 13.126 -3.574 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.194 13.630 -3.748 1.00 0.00 C ATOM 211 CZ PHE A 14 -2.392 13.214 -4.341 1.00 0.00 C ATOM 0 H PHE A 14 -1.621 14.273 2.234 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.973 12.338 0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.224 14.708 0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.490 14.938 0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.429 13.386 -1.620 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.239 14.281 -1.931 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.484 12.805 -4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.293 13.696 -4.340 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.415 12.961 -5.391 1.00 0.00 H new ATOM 221 N GLY A 15 0.289 12.483 0.620 1.00 0.00 N ATOM 222 CA GLY A 15 1.490 11.803 0.162 1.00 0.00 C ATOM 223 C GLY A 15 1.500 10.356 0.628 1.00 0.00 C ATOM 224 O GLY A 15 1.950 9.460 -0.089 1.00 0.00 O ATOM 0 H GLY A 15 0.444 13.190 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.542 11.840 -0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.373 12.318 0.541 1.00 0.00 H new ATOM 228 N ILE A 16 1.002 10.128 1.837 1.00 0.00 N ATOM 229 CA ILE A 16 0.968 8.779 2.382 1.00 0.00 C ATOM 230 C ILE A 16 -0.081 7.942 1.676 1.00 0.00 C ATOM 231 O ILE A 16 0.097 6.741 1.467 1.00 0.00 O ATOM 232 CB ILE A 16 0.663 8.831 3.882 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.877 9.387 4.629 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.331 7.427 4.393 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.853 8.255 4.946 1.00 0.00 C ATOM 0 H ILE A 16 0.622 10.849 2.450 1.00 0.00 H new ATOM 0 HA ILE A 16 1.944 8.319 2.225 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.195 9.481 4.056 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.371 10.147 4.024 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.557 9.873 5.551 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.115 7.470 5.461 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.540 7.043 3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.181 6.767 4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.716 8.657 5.478 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.357 7.511 5.569 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.184 7.789 4.018 1.00 0.00 H new ATOM 247 N LEU A 17 -1.173 8.588 1.310 1.00 0.00 N ATOM 248 CA LEU A 17 -2.261 7.904 0.621 1.00 0.00 C ATOM 249 C LEU A 17 -1.796 7.392 -0.738 1.00 0.00 C ATOM 250 O LEU A 17 -2.138 6.280 -1.139 1.00 0.00 O ATOM 251 CB LEU A 17 -3.450 8.851 0.429 1.00 0.00 C ATOM 252 CG LEU A 17 -4.503 8.589 1.513 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.419 9.808 1.648 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.342 7.368 1.122 1.00 0.00 C ATOM 0 H LEU A 17 -1.333 9.582 1.476 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.571 7.058 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.114 9.887 0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.887 8.705 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.003 8.404 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.166 9.618 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.826 10.680 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.918 9.995 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.091 7.180 1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.839 7.557 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.694 6.497 1.026 1.00 0.00 H new ATOM 266 N ILE A 18 -1.020 8.207 -1.440 1.00 0.00 N ATOM 267 CA ILE A 18 -0.519 7.817 -2.753 1.00 0.00 C ATOM 268 C ILE A 18 0.462 6.660 -2.626 1.00 0.00 C ATOM 269 O ILE A 18 0.464 5.742 -3.446 1.00 0.00 O ATOM 270 CB ILE A 18 0.171 9.009 -3.424 1.00 0.00 C ATOM 271 CG1 ILE A 18 -0.859 10.111 -3.706 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.826 8.558 -4.732 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.540 9.877 -5.059 1.00 0.00 C ATOM 0 H ILE A 18 -0.726 9.132 -1.128 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.362 7.497 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 18 0.940 9.402 -2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.608 10.128 -2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.369 11.084 -3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.316 9.409 -5.206 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.565 7.785 -4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.064 8.158 -5.402 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.267 10.668 -5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.790 9.883 -5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.048 8.913 -5.049 1.00 0.00 H new ATOM 285 N PHE A 19 1.291 6.705 -1.591 1.00 0.00 N ATOM 286 CA PHE A 19 2.268 5.648 -1.372 1.00 0.00 C ATOM 287 C PHE A 19 1.563 4.316 -1.139 1.00 0.00 C ATOM 288 O PHE A 19 1.930 3.294 -1.722 1.00 0.00 O ATOM 289 CB PHE A 19 3.145 5.987 -0.168 1.00 0.00 C ATOM 290 CG PHE A 19 3.714 4.718 0.418 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.749 4.045 -0.242 1.00 0.00 C ATOM 292 CD2 PHE A 19 3.208 4.215 1.622 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.278 2.868 0.302 1.00 0.00 C ATOM 294 CE2 PHE A 19 3.737 3.039 2.167 1.00 0.00 C ATOM 295 CZ PHE A 19 4.771 2.365 1.506 1.00 0.00 C ATOM 0 H PHE A 19 1.307 7.453 -0.898 1.00 0.00 H new ATOM 0 HA PHE A 19 2.896 5.564 -2.259 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.953 6.654 -0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.559 6.516 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.140 4.434 -1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.409 4.734 2.131 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.077 2.349 -0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.348 2.652 3.097 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.178 1.457 1.925 1.00 0.00 H new ATOM 305 N SER A 20 0.549 4.331 -0.283 1.00 0.00 N ATOM 306 CA SER A 20 -0.194 3.114 0.017 1.00 0.00 C ATOM 307 C SER A 20 -0.982 2.641 -1.197 1.00 0.00 C ATOM 308 O SER A 20 -0.995 1.453 -1.509 1.00 0.00 O ATOM 309 CB SER A 20 -1.145 3.356 1.187 1.00 0.00 C ATOM 310 OG SER A 20 -2.025 4.424 0.864 1.00 0.00 O ATOM 0 H SER A 20 0.225 5.163 0.211 1.00 0.00 H new ATOM 0 HA SER A 20 0.522 2.338 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.715 2.452 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.579 3.596 2.087 1.00 0.00 H new ATOM 0 HG SER A 20 -2.638 4.581 1.613 1.00 0.00 H new ATOM 316 N LEU A 21 -1.639 3.571 -1.881 1.00 0.00 N ATOM 317 CA LEU A 21 -2.418 3.230 -3.050 1.00 0.00 C ATOM 318 C LEU A 21 -1.560 2.469 -4.055 1.00 0.00 C ATOM 319 O LEU A 21 -2.008 1.498 -4.662 1.00 0.00 O ATOM 320 CB LEU A 21 -2.944 4.513 -3.688 1.00 0.00 C ATOM 321 CG LEU A 21 -3.842 4.161 -4.870 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.246 4.721 -4.639 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.255 4.758 -6.149 1.00 0.00 C ATOM 0 H LEU A 21 -1.644 4.562 -1.642 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.252 2.594 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.502 5.095 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.112 5.134 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.902 3.077 -4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.883 4.467 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.664 4.291 -3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.193 5.805 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.895 4.507 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.193 5.842 -6.049 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.258 4.351 -6.316 1.00 0.00 H new ATOM 335 N ILE A 22 -0.323 2.917 -4.223 1.00 0.00 N ATOM 336 CA ILE A 22 0.590 2.272 -5.161 1.00 0.00 C ATOM 337 C ILE A 22 0.927 0.858 -4.700 1.00 0.00 C ATOM 338 O ILE A 22 1.010 -0.065 -5.510 1.00 0.00 O ATOM 339 CB ILE A 22 1.876 3.089 -5.287 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.580 4.396 -6.026 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.914 2.286 -6.073 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.677 5.418 -5.720 1.00 0.00 C ATOM 0 H ILE A 22 0.070 3.717 -3.728 1.00 0.00 H new ATOM 0 HA ILE A 22 0.099 2.217 -6.132 1.00 0.00 H new ATOM 0 HB ILE A 22 2.263 3.312 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.527 4.215 -7.100 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.609 4.787 -5.720 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.831 2.867 -6.164 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.125 1.354 -5.549 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.526 2.064 -7.067 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.465 6.348 -6.247 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.708 5.608 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.640 5.027 -6.048 1.00 0.00 H new ATOM 354 N VAL A 23 1.118 0.698 -3.394 1.00 0.00 N ATOM 355 CA VAL A 23 1.449 -0.604 -2.833 1.00 0.00 C ATOM 356 C VAL A 23 0.252 -1.544 -2.916 1.00 0.00 C ATOM 357 O VAL A 23 0.391 -2.712 -3.277 1.00 0.00 O ATOM 358 CB VAL A 23 1.882 -0.449 -1.372 1.00 0.00 C ATOM 359 CG1 VAL A 23 2.126 -1.828 -0.762 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.175 0.368 -1.311 1.00 0.00 C ATOM 0 H VAL A 23 1.049 1.450 -2.709 1.00 0.00 H new ATOM 0 HA VAL A 23 2.269 -1.030 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 23 1.098 0.062 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.434 -1.717 0.278 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.208 -2.414 -0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.910 -2.339 -1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.486 0.480 -0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.957 -0.146 -1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.004 1.352 -1.747 1.00 0.00 H new ATOM 370 N THR A 24 -0.923 -1.024 -2.584 1.00 0.00 N ATOM 371 CA THR A 24 -2.140 -1.825 -2.631 1.00 0.00 C ATOM 372 C THR A 24 -2.429 -2.262 -4.061 1.00 0.00 C ATOM 373 O THR A 24 -2.983 -3.337 -4.290 1.00 0.00 O ATOM 374 CB THR A 24 -3.321 -1.014 -2.094 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.023 -0.556 -0.783 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.573 -1.892 -2.057 1.00 0.00 C ATOM 0 H THR A 24 -1.059 -0.059 -2.282 1.00 0.00 H new ATOM 0 HA THR A 24 -1.998 -2.710 -2.011 1.00 0.00 H new ATOM 0 HB THR A 24 -3.500 -0.159 -2.746 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.385 0.187 -0.833 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.413 -1.312 -1.674 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.802 -2.241 -3.064 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.397 -2.749 -1.407 1.00 0.00 H new ATOM 384 N TYR A 25 -2.052 -1.422 -5.017 1.00 0.00 N ATOM 385 CA TYR A 25 -2.281 -1.730 -6.424 1.00 0.00 C ATOM 386 C TYR A 25 -1.459 -2.943 -6.842 1.00 0.00 C ATOM 387 O TYR A 25 -1.985 -3.897 -7.416 1.00 0.00 O ATOM 388 CB TYR A 25 -1.901 -0.528 -7.295 1.00 0.00 C ATOM 389 CG TYR A 25 -2.264 -0.813 -8.734 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.607 -0.816 -9.125 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.261 -1.069 -9.676 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.950 -1.076 -10.456 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.603 -1.330 -11.009 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.947 -1.331 -11.398 1.00 0.00 C ATOM 395 OH TYR A 25 -3.285 -1.589 -12.712 1.00 0.00 O ATOM 0 H TYR A 25 -1.590 -0.529 -4.846 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.339 -1.954 -6.561 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.421 0.365 -6.948 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.833 -0.328 -7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.381 -0.617 -8.398 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.224 -1.065 -9.375 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.987 -1.080 -10.756 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.830 -1.530 -11.736 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.471 -1.744 -13.235 1.00 0.00 H new ATOM 405 N CYS A 26 -0.163 -2.902 -6.546 1.00 0.00 N ATOM 406 CA CYS A 26 0.725 -4.005 -6.891 1.00 0.00 C ATOM 407 C CYS A 26 0.282 -5.283 -6.191 1.00 0.00 C ATOM 408 O CYS A 26 0.364 -6.375 -6.756 1.00 0.00 O ATOM 409 CB CYS A 26 2.161 -3.668 -6.484 1.00 0.00 C ATOM 410 SG CYS A 26 2.792 -2.339 -7.537 1.00 0.00 S ATOM 0 H CYS A 26 0.292 -2.122 -6.071 1.00 0.00 H new ATOM 0 HA CYS A 26 0.682 -4.160 -7.969 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.191 -3.363 -5.438 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.793 -4.551 -6.577 1.00 0.00 H new ATOM 0 HG CYS A 26 2.321 -1.199 -7.126 1.00 0.00 H new ATOM 416 N ILE A 27 -0.188 -5.140 -4.956 1.00 0.00 N ATOM 417 CA ILE A 27 -0.642 -6.293 -4.185 1.00 0.00 C ATOM 418 C ILE A 27 -1.909 -6.882 -4.796 1.00 0.00 C ATOM 419 O ILE A 27 -2.021 -8.095 -4.974 1.00 0.00 O ATOM 420 CB ILE A 27 -0.914 -5.883 -2.736 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.414 -5.589 -2.034 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.633 -7.021 -2.011 1.00 0.00 C ATOM 423 CD1 ILE A 27 0.145 -4.894 -0.698 1.00 0.00 C ATOM 0 H ILE A 27 -0.264 -4.246 -4.471 1.00 0.00 H new ATOM 0 HA ILE A 27 0.143 -7.049 -4.205 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.540 -4.991 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.963 -6.516 -1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.038 -4.957 -2.665 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.827 -6.730 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.578 -7.232 -2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.008 -7.914 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.092 -4.685 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.386 -3.959 -0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.463 -5.542 -0.067 1.00 0.00 H new