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 90:sc= 1.2 USER MOD Single : A 20 SER OG : rot -20:sc= 0.812 USER MOD Single : A 24 THR OG1 : rot 76:sc=0.000361 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.087 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.897 22.965 6.366 1.00 0.00 N ATOM 94 CA LEU A 7 -0.662 22.636 4.964 1.00 0.00 C ATOM 95 C LEU A 7 0.313 21.468 4.848 1.00 0.00 C ATOM 96 O LEU A 7 0.119 20.563 4.036 1.00 0.00 O ATOM 97 CB LEU A 7 -0.095 23.851 4.228 1.00 0.00 C ATOM 98 CG LEU A 7 -0.179 23.619 2.720 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.322 24.454 2.139 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.139 24.038 2.066 1.00 0.00 C ATOM 0 HA LEU A 7 -1.612 22.351 4.512 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.653 24.747 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.941 24.018 4.524 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.363 22.563 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.383 24.289 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.262 24.158 2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.137 25.510 2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.080 23.873 0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.322 25.095 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.955 23.446 2.480 1.00 0.00 H new ATOM 112 N ILE A 8 1.355 21.490 5.673 1.00 0.00 N ATOM 113 CA ILE A 8 2.346 20.421 5.661 1.00 0.00 C ATOM 114 C ILE A 8 1.724 19.105 6.117 1.00 0.00 C ATOM 115 O ILE A 8 1.901 18.069 5.475 1.00 0.00 O ATOM 116 CB ILE A 8 3.519 20.781 6.576 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.383 21.849 5.900 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.364 19.535 6.850 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.192 22.600 6.958 1.00 0.00 C ATOM 0 H ILE A 8 1.534 22.229 6.352 1.00 0.00 H new ATOM 0 HA ILE A 8 2.708 20.302 4.640 1.00 0.00 H new ATOM 0 HB ILE A 8 3.135 21.167 7.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.054 21.385 5.177 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.752 22.546 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.198 19.797 7.502 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.748 18.777 7.335 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.749 19.142 5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.806 23.360 6.475 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.513 23.078 7.664 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.834 21.899 7.490 1.00 0.00 H new ATOM 131 N THR A 9 0.999 19.154 7.230 1.00 0.00 N ATOM 132 CA THR A 9 0.354 17.961 7.762 1.00 0.00 C ATOM 133 C THR A 9 -0.576 17.349 6.719 1.00 0.00 C ATOM 134 O THR A 9 -0.601 16.133 6.530 1.00 0.00 O ATOM 135 CB THR A 9 -0.445 18.315 9.017 1.00 0.00 C ATOM 136 OG1 THR A 9 0.444 18.748 10.037 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.217 17.086 9.498 1.00 0.00 C ATOM 0 H THR A 9 0.845 20.001 7.777 1.00 0.00 H new ATOM 0 HA THR A 9 1.125 17.234 8.017 1.00 0.00 H new ATOM 0 HB THR A 9 -1.149 19.114 8.785 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.067 18.977 10.841 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.786 17.341 10.392 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.900 16.756 8.715 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.516 16.284 9.730 1.00 0.00 H new ATOM 145 N LEU A 10 -1.343 18.200 6.047 1.00 0.00 N ATOM 146 CA LEU A 10 -2.273 17.729 5.030 1.00 0.00 C ATOM 147 C LEU A 10 -1.526 17.087 3.868 1.00 0.00 C ATOM 148 O LEU A 10 -1.948 16.055 3.343 1.00 0.00 O ATOM 149 CB LEU A 10 -3.118 18.900 4.513 1.00 0.00 C ATOM 150 CG LEU A 10 -4.543 18.793 5.063 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.223 17.546 4.492 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.491 18.694 6.591 1.00 0.00 C ATOM 0 H LEU A 10 -1.339 19.210 6.187 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.923 16.980 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.671 19.846 4.818 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.137 18.893 3.423 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.111 19.677 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.237 17.472 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.259 17.617 3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.657 16.660 4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.504 18.618 6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.922 17.810 6.879 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.010 19.584 6.997 1.00 0.00 H new ATOM 164 N THR A 11 -0.420 17.702 3.472 1.00 0.00 N ATOM 165 CA THR A 11 0.378 17.177 2.372 1.00 0.00 C ATOM 166 C THR A 11 0.871 15.770 2.693 1.00 0.00 C ATOM 167 O THR A 11 0.782 14.869 1.863 1.00 0.00 O ATOM 168 CB THR A 11 1.578 18.093 2.115 1.00 0.00 C ATOM 169 OG1 THR A 11 1.117 19.408 1.840 1.00 0.00 O ATOM 170 CG2 THR A 11 2.379 17.571 0.920 1.00 0.00 C ATOM 0 H THR A 11 -0.057 18.558 3.892 1.00 0.00 H new ATOM 0 HA THR A 11 -0.247 17.137 1.480 1.00 0.00 H new ATOM 0 HB THR A 11 2.218 18.108 2.997 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.042 19.910 2.678 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.232 18.225 0.740 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.734 16.562 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.743 17.553 0.035 1.00 0.00 H new ATOM 178 N VAL A 12 1.400 15.594 3.898 1.00 0.00 N ATOM 179 CA VAL A 12 1.916 14.294 4.309 1.00 0.00 C ATOM 180 C VAL A 12 0.806 13.247 4.311 1.00 0.00 C ATOM 181 O VAL A 12 1.037 12.083 4.007 1.00 0.00 O ATOM 182 CB VAL A 12 2.526 14.393 5.709 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.004 13.012 6.160 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.716 15.356 5.680 1.00 0.00 C ATOM 0 H VAL A 12 1.483 16.328 4.602 1.00 0.00 H new ATOM 0 HA VAL A 12 2.683 13.990 3.597 1.00 0.00 H new ATOM 0 HB VAL A 12 1.773 14.762 6.405 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.438 13.085 7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.159 12.324 6.181 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.756 12.642 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.151 15.427 6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.467 14.986 4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.379 16.342 5.360 1.00 0.00 H new ATOM 194 N GLY A 13 -0.401 13.674 4.648 1.00 0.00 N ATOM 195 CA GLY A 13 -1.543 12.765 4.689 1.00 0.00 C ATOM 196 C GLY A 13 -1.920 12.301 3.289 1.00 0.00 C ATOM 197 O GLY A 13 -2.174 11.120 3.062 1.00 0.00 O ATOM 0 H GLY A 13 -0.618 14.639 4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.303 11.902 5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.394 13.265 5.152 1.00 0.00 H new ATOM 201 N PHE A 14 -1.936 13.236 2.349 1.00 0.00 N ATOM 202 CA PHE A 14 -2.267 12.918 0.967 1.00 0.00 C ATOM 203 C PHE A 14 -1.134 12.128 0.324 1.00 0.00 C ATOM 204 O PHE A 14 -1.365 11.287 -0.546 1.00 0.00 O ATOM 205 CB PHE A 14 -2.516 14.203 0.173 1.00 0.00 C ATOM 206 CG PHE A 14 -2.899 13.850 -1.247 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.228 13.533 -1.555 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.926 13.841 -2.251 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.583 13.208 -2.869 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.281 13.516 -3.567 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.609 13.198 -3.875 1.00 0.00 C ATOM 0 H PHE A 14 -1.724 14.219 2.518 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.174 12.313 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.310 14.785 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.621 14.825 0.176 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.979 13.539 -0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.901 14.084 -2.012 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.608 12.965 -3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.530 13.511 -4.343 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.882 12.945 -4.889 1.00 0.00 H new ATOM 221 N GLY A 15 0.091 12.403 0.765 1.00 0.00 N ATOM 222 CA GLY A 15 1.258 11.705 0.226 1.00 0.00 C ATOM 223 C GLY A 15 1.299 10.265 0.722 1.00 0.00 C ATOM 224 O GLY A 15 1.667 9.352 -0.019 1.00 0.00 O ATOM 0 H GLY A 15 0.302 13.095 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.226 11.719 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.169 12.224 0.525 1.00 0.00 H new ATOM 228 N ILE A 16 0.908 10.067 1.978 1.00 0.00 N ATOM 229 CA ILE A 16 0.896 8.726 2.559 1.00 0.00 C ATOM 230 C ILE A 16 -0.185 7.875 1.903 1.00 0.00 C ATOM 231 O ILE A 16 -0.006 6.674 1.697 1.00 0.00 O ATOM 232 CB ILE A 16 0.645 8.811 4.063 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.887 9.382 4.753 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.355 7.414 4.614 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.492 9.949 6.118 1.00 0.00 C ATOM 0 H ILE A 16 0.599 10.808 2.607 1.00 0.00 H new ATOM 0 HA ILE A 16 1.866 8.261 2.383 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.210 9.460 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.640 8.603 4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.332 10.163 4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.176 7.476 5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.527 7.005 4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.209 6.764 4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.374 10.356 6.612 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.754 10.740 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.066 9.156 6.732 1.00 0.00 H new ATOM 247 N LEU A 17 -1.304 8.508 1.571 1.00 0.00 N ATOM 248 CA LEU A 17 -2.404 7.798 0.928 1.00 0.00 C ATOM 249 C LEU A 17 -1.990 7.304 -0.452 1.00 0.00 C ATOM 250 O LEU A 17 -2.234 6.149 -0.805 1.00 0.00 O ATOM 251 CB LEU A 17 -3.620 8.723 0.799 1.00 0.00 C ATOM 252 CG LEU A 17 -4.722 8.272 1.761 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.207 6.874 1.369 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.165 8.239 3.189 1.00 0.00 C ATOM 0 H LEU A 17 -1.473 9.501 1.734 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.665 6.938 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.331 9.751 1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.991 8.709 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.558 8.970 1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.991 6.555 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.601 6.897 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.374 6.173 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.947 7.918 3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.330 7.540 3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.822 9.235 3.469 1.00 0.00 H new ATOM 266 N ILE A 18 -1.354 8.176 -1.220 1.00 0.00 N ATOM 267 CA ILE A 18 -0.899 7.810 -2.553 1.00 0.00 C ATOM 268 C ILE A 18 0.110 6.671 -2.482 1.00 0.00 C ATOM 269 O ILE A 18 0.088 5.761 -3.309 1.00 0.00 O ATOM 270 CB ILE A 18 -0.258 9.019 -3.239 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.346 10.028 -3.623 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.489 8.563 -4.495 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.908 9.686 -5.009 1.00 0.00 C ATOM 0 H ILE A 18 -1.142 9.135 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.762 7.480 -3.131 1.00 0.00 H new ATOM 0 HB ILE A 18 0.446 9.491 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.146 10.013 -2.883 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.934 11.037 -3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.944 9.426 -4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.266 7.851 -4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.211 8.087 -5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.681 10.407 -5.276 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.106 9.724 -5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.337 8.684 -4.991 1.00 0.00 H new ATOM 285 N PHE A 19 0.992 6.730 -1.492 1.00 0.00 N ATOM 286 CA PHE A 19 2.008 5.698 -1.326 1.00 0.00 C ATOM 287 C PHE A 19 1.358 4.341 -1.067 1.00 0.00 C ATOM 288 O PHE A 19 1.727 3.335 -1.678 1.00 0.00 O ATOM 289 CB PHE A 19 2.927 6.056 -0.158 1.00 0.00 C ATOM 290 CG PHE A 19 3.967 4.973 0.016 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.689 3.859 0.815 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.207 5.084 -0.625 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.652 2.855 0.977 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.170 4.081 -0.463 1.00 0.00 C ATOM 295 CZ PHE A 19 5.892 2.966 0.337 1.00 0.00 C ATOM 0 H PHE A 19 1.025 7.475 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 19 2.592 5.638 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.412 7.014 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.344 6.166 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.731 3.773 1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.420 5.943 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.438 1.996 1.595 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.127 4.167 -0.955 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.634 2.191 0.460 1.00 0.00 H new ATOM 305 N SER A 20 0.386 4.321 -0.161 1.00 0.00 N ATOM 306 CA SER A 20 -0.310 3.083 0.166 1.00 0.00 C ATOM 307 C SER A 20 -1.105 2.581 -1.034 1.00 0.00 C ATOM 308 O SER A 20 -1.127 1.382 -1.313 1.00 0.00 O ATOM 309 CB SER A 20 -1.248 3.308 1.352 1.00 0.00 C ATOM 310 OG SER A 20 -2.136 4.375 1.048 1.00 0.00 O ATOM 0 H SER A 20 0.065 5.140 0.355 1.00 0.00 H new ATOM 0 HA SER A 20 0.432 2.330 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.811 2.399 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.672 3.542 2.247 1.00 0.00 H new ATOM 0 HG SER A 20 -1.762 4.915 0.320 1.00 0.00 H new ATOM 316 N LEU A 21 -1.755 3.503 -1.741 1.00 0.00 N ATOM 317 CA LEU A 21 -2.539 3.141 -2.905 1.00 0.00 C ATOM 318 C LEU A 21 -1.682 2.371 -3.903 1.00 0.00 C ATOM 319 O LEU A 21 -2.128 1.385 -4.487 1.00 0.00 O ATOM 320 CB LEU A 21 -3.089 4.406 -3.570 1.00 0.00 C ATOM 321 CG LEU A 21 -3.961 4.019 -4.761 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.224 4.881 -4.776 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.181 4.241 -6.060 1.00 0.00 C ATOM 0 H LEU A 21 -1.751 4.500 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.366 2.506 -2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.672 4.983 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.268 5.043 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.239 2.969 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.845 4.602 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.783 4.724 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.946 5.932 -4.858 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.804 3.964 -6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.901 5.291 -6.141 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.281 3.625 -6.054 1.00 0.00 H new ATOM 335 N ILE A 22 -0.451 2.832 -4.097 1.00 0.00 N ATOM 336 CA ILE A 22 0.459 2.180 -5.033 1.00 0.00 C ATOM 337 C ILE A 22 0.789 0.768 -4.564 1.00 0.00 C ATOM 338 O ILE A 22 0.831 -0.169 -5.362 1.00 0.00 O ATOM 339 CB ILE A 22 1.750 2.992 -5.163 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.445 4.330 -5.839 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.762 2.214 -6.006 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.639 5.271 -5.672 1.00 0.00 C ATOM 0 H ILE A 22 -0.062 3.648 -3.623 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.032 2.123 -6.005 1.00 0.00 H new ATOM 0 HB ILE A 22 2.166 3.172 -4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.236 4.175 -6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.553 4.776 -5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.681 2.793 -6.098 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.981 1.261 -5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.347 2.033 -6.997 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.421 6.224 -6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.827 5.435 -4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.521 4.825 -6.132 1.00 0.00 H new ATOM 354 N VAL A 23 1.017 0.624 -3.263 1.00 0.00 N ATOM 355 CA VAL A 23 1.341 -0.680 -2.694 1.00 0.00 C ATOM 356 C VAL A 23 0.144 -1.621 -2.798 1.00 0.00 C ATOM 357 O VAL A 23 0.278 -2.769 -3.222 1.00 0.00 O ATOM 358 CB VAL A 23 1.745 -0.526 -1.227 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.898 -1.908 -0.591 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.078 0.224 -1.144 1.00 0.00 C ATOM 0 H VAL A 23 0.984 1.387 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 23 2.173 -1.104 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 23 0.976 0.034 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.186 -1.798 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.951 -2.443 -0.652 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.667 -2.470 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.368 0.335 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.845 -0.338 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.970 1.209 -1.597 1.00 0.00 H new ATOM 370 N THR A 24 -1.024 -1.126 -2.407 1.00 0.00 N ATOM 371 CA THR A 24 -2.240 -1.931 -2.460 1.00 0.00 C ATOM 372 C THR A 24 -2.553 -2.331 -3.898 1.00 0.00 C ATOM 373 O THR A 24 -3.093 -3.409 -4.149 1.00 0.00 O ATOM 374 CB THR A 24 -3.416 -1.143 -1.878 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.220 -0.968 -0.482 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.717 -1.909 -2.120 1.00 0.00 C ATOM 0 H THR A 24 -1.156 -0.179 -2.052 1.00 0.00 H new ATOM 0 HA THR A 24 -2.083 -2.833 -1.869 1.00 0.00 H new ATOM 0 HB THR A 24 -3.477 -0.169 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.545 -0.274 -0.331 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.553 -1.346 -1.705 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.866 -2.043 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.660 -2.884 -1.637 1.00 0.00 H new ATOM 384 N TYR A 25 -2.210 -1.459 -4.837 1.00 0.00 N ATOM 385 CA TYR A 25 -2.461 -1.733 -6.249 1.00 0.00 C ATOM 386 C TYR A 25 -1.627 -2.919 -6.721 1.00 0.00 C ATOM 387 O TYR A 25 -2.145 -3.839 -7.358 1.00 0.00 O ATOM 388 CB TYR A 25 -2.121 -0.500 -7.089 1.00 0.00 C ATOM 389 CG TYR A 25 -2.413 -0.784 -8.542 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.681 -0.515 -9.067 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.414 -1.319 -9.366 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.953 -0.779 -10.415 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.685 -1.582 -10.714 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.954 -1.312 -11.238 1.00 0.00 C ATOM 395 OH TYR A 25 -3.221 -1.573 -12.567 1.00 0.00 O ATOM 0 H TYR A 25 -1.761 -0.562 -4.651 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.517 -1.975 -6.371 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.705 0.356 -6.750 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.070 -0.239 -6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.451 -0.103 -8.432 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.435 -1.528 -8.961 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.933 -0.572 -10.819 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.915 -1.993 -11.349 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.420 -1.939 -12.996 1.00 0.00 H new ATOM 405 N CYS A 26 -0.335 -2.886 -6.412 1.00 0.00 N ATOM 406 CA CYS A 26 0.564 -3.962 -6.814 1.00 0.00 C ATOM 407 C CYS A 26 0.150 -5.278 -6.166 1.00 0.00 C ATOM 408 O CYS A 26 0.313 -6.350 -6.752 1.00 0.00 O ATOM 409 CB CYS A 26 2.000 -3.621 -6.413 1.00 0.00 C ATOM 410 SG CYS A 26 2.591 -2.232 -7.410 1.00 0.00 S ATOM 0 H CYS A 26 0.111 -2.132 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 26 0.507 -4.071 -7.897 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.042 -3.366 -5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.645 -4.487 -6.559 1.00 0.00 H new ATOM 0 HG CYS A 26 2.110 -1.121 -6.935 1.00 0.00 H new ATOM 416 N ILE A 27 -0.389 -5.192 -4.955 1.00 0.00 N ATOM 417 CA ILE A 27 -0.826 -6.385 -4.239 1.00 0.00 C ATOM 418 C ILE A 27 -2.076 -6.973 -4.888 1.00 0.00 C ATOM 419 O ILE A 27 -2.177 -8.186 -5.075 1.00 0.00 O ATOM 420 CB ILE A 27 -1.122 -6.038 -2.779 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.192 -5.764 -2.045 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.844 -7.210 -2.111 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.105 -5.124 -0.687 1.00 0.00 C ATOM 0 H ILE A 27 -0.533 -4.317 -4.452 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.027 -7.125 -4.282 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.755 -5.151 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.745 -6.693 -1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.822 -5.103 -2.640 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.055 -6.962 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.780 -7.406 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.212 -8.097 -2.152 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.831 -4.929 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.640 -4.186 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.718 -5.801 -0.092 1.00 0.00 H new