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 75:sc= 0.0787 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.0291 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 78:sc= 0.692 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.717 22.981 6.315 1.00 0.00 N ATOM 94 CA LEU A 7 -0.420 22.587 4.942 1.00 0.00 C ATOM 95 C LEU A 7 0.537 21.400 4.921 1.00 0.00 C ATOM 96 O LEU A 7 0.361 20.463 4.142 1.00 0.00 O ATOM 97 CB LEU A 7 0.203 23.761 4.184 1.00 0.00 C ATOM 98 CG LEU A 7 -0.896 24.741 3.770 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.356 26.172 3.835 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.342 24.432 2.340 1.00 0.00 C ATOM 0 HA LEU A 7 -1.352 22.297 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.937 24.265 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.733 23.399 3.303 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.745 24.641 4.447 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.139 26.870 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.036 26.394 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.493 26.272 3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.125 25.130 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.493 24.532 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.726 23.413 2.291 1.00 0.00 H new ATOM 112 N ILE A 8 1.550 21.447 5.781 1.00 0.00 N ATOM 113 CA ILE A 8 2.530 20.370 5.848 1.00 0.00 C ATOM 114 C ILE A 8 1.840 19.028 6.064 1.00 0.00 C ATOM 115 O ILE A 8 2.071 18.073 5.321 1.00 0.00 O ATOM 116 CB ILE A 8 3.513 20.631 6.992 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.468 21.759 6.596 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.316 19.359 7.276 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.660 21.174 5.834 1.00 0.00 C ATOM 0 H ILE A 8 1.713 22.212 6.435 1.00 0.00 H new ATOM 0 HA ILE A 8 3.071 20.337 4.903 1.00 0.00 H new ATOM 0 HB ILE A 8 2.961 20.919 7.887 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.948 22.489 5.975 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.814 22.286 7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.016 19.545 8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.636 18.555 7.558 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.868 19.070 6.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.341 21.977 5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.184 20.461 6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.305 20.667 4.937 1.00 0.00 H new ATOM 131 N THR A 9 0.991 18.962 7.085 1.00 0.00 N ATOM 132 CA THR A 9 0.275 17.730 7.393 1.00 0.00 C ATOM 133 C THR A 9 -0.675 17.366 6.257 1.00 0.00 C ATOM 134 O THR A 9 -0.786 16.200 5.876 1.00 0.00 O ATOM 135 CB THR A 9 -0.517 17.896 8.691 1.00 0.00 C ATOM 136 OG1 THR A 9 0.379 18.167 9.760 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.293 16.610 8.985 1.00 0.00 C ATOM 0 H THR A 9 0.783 19.742 7.709 1.00 0.00 H new ATOM 0 HA THR A 9 1.004 16.928 7.514 1.00 0.00 H new ATOM 0 HB THR A 9 -1.218 18.724 8.586 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.128 18.275 10.592 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.857 16.729 9.910 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.981 16.404 8.165 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.595 15.780 9.090 1.00 0.00 H new ATOM 145 N LEU A 10 -1.360 18.370 5.720 1.00 0.00 N ATOM 146 CA LEU A 10 -2.296 18.144 4.624 1.00 0.00 C ATOM 147 C LEU A 10 -1.608 17.416 3.474 1.00 0.00 C ATOM 148 O LEU A 10 -2.152 16.463 2.917 1.00 0.00 O ATOM 149 CB LEU A 10 -2.850 19.482 4.127 1.00 0.00 C ATOM 150 CG LEU A 10 -4.315 19.307 3.720 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.858 20.633 3.185 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.417 18.238 2.630 1.00 0.00 C ATOM 0 H LEU A 10 -1.286 19.341 6.023 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.115 17.526 4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.766 20.236 4.910 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.265 19.837 3.278 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.899 18.999 4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.901 20.508 2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.785 21.395 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.275 20.941 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.460 18.113 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.833 18.546 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.030 17.293 3.010 1.00 0.00 H new ATOM 164 N THR A 11 -0.411 17.874 3.123 1.00 0.00 N ATOM 165 CA THR A 11 0.343 17.257 2.038 1.00 0.00 C ATOM 166 C THR A 11 0.707 15.818 2.390 1.00 0.00 C ATOM 167 O THR A 11 0.532 14.907 1.580 1.00 0.00 O ATOM 168 CB THR A 11 1.619 18.057 1.767 1.00 0.00 C ATOM 169 OG1 THR A 11 1.273 19.353 1.301 1.00 0.00 O ATOM 170 CG2 THR A 11 2.459 17.340 0.709 1.00 0.00 C ATOM 0 H THR A 11 0.055 18.664 3.570 1.00 0.00 H new ATOM 0 HA THR A 11 -0.280 17.254 1.143 1.00 0.00 H new ATOM 0 HB THR A 11 2.196 18.143 2.688 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.947 19.894 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.367 17.911 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.725 16.346 1.068 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.885 17.252 -0.213 1.00 0.00 H new ATOM 178 N VAL A 12 1.215 15.620 3.603 1.00 0.00 N ATOM 179 CA VAL A 12 1.604 14.288 4.049 1.00 0.00 C ATOM 180 C VAL A 12 0.397 13.355 4.065 1.00 0.00 C ATOM 181 O VAL A 12 0.538 12.141 3.916 1.00 0.00 O ATOM 182 CB VAL A 12 2.212 14.365 5.451 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.606 12.962 5.914 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.454 15.258 5.420 1.00 0.00 C ATOM 0 H VAL A 12 1.366 16.359 4.289 1.00 0.00 H new ATOM 0 HA VAL A 12 2.344 13.893 3.353 1.00 0.00 H new ATOM 0 HB VAL A 12 1.480 14.784 6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.039 13.017 6.913 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.722 12.325 5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.338 12.543 5.223 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.887 15.313 6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.186 14.839 4.729 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.175 16.259 5.090 1.00 0.00 H new ATOM 194 N GLY A 13 -0.787 13.932 4.249 1.00 0.00 N ATOM 195 CA GLY A 13 -2.010 13.138 4.288 1.00 0.00 C ATOM 196 C GLY A 13 -2.380 12.636 2.898 1.00 0.00 C ATOM 197 O GLY A 13 -2.666 11.453 2.711 1.00 0.00 O ATOM 0 H GLY A 13 -0.925 14.935 4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.876 12.291 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.825 13.739 4.690 1.00 0.00 H new ATOM 201 N PHE A 14 -2.372 13.540 1.925 1.00 0.00 N ATOM 202 CA PHE A 14 -2.703 13.176 0.552 1.00 0.00 C ATOM 203 C PHE A 14 -1.574 12.363 -0.074 1.00 0.00 C ATOM 204 O PHE A 14 -1.815 11.486 -0.902 1.00 0.00 O ATOM 205 CB PHE A 14 -2.949 14.437 -0.280 1.00 0.00 C ATOM 206 CG PHE A 14 -3.282 14.047 -1.698 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.491 13.400 -1.981 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.385 14.333 -2.734 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.803 13.038 -3.296 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.695 13.972 -4.050 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.905 13.324 -4.331 1.00 0.00 C ATOM 0 H PHE A 14 -2.141 14.524 2.060 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.608 12.569 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.766 15.016 0.151 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.064 15.074 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.184 13.180 -1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.453 14.833 -2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.736 12.538 -3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.002 14.193 -4.848 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.145 13.045 -5.346 1.00 0.00 H new ATOM 221 N GLY A 15 -0.343 12.661 0.329 1.00 0.00 N ATOM 222 CA GLY A 15 0.815 11.949 -0.198 1.00 0.00 C ATOM 223 C GLY A 15 0.881 10.531 0.357 1.00 0.00 C ATOM 224 O GLY A 15 1.280 9.598 -0.341 1.00 0.00 O ATOM 0 H GLY A 15 -0.123 13.385 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.762 11.916 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.727 12.488 0.060 1.00 0.00 H new ATOM 228 N ILE A 16 0.485 10.374 1.616 1.00 0.00 N ATOM 229 CA ILE A 16 0.490 9.060 2.250 1.00 0.00 C ATOM 230 C ILE A 16 -0.605 8.178 1.661 1.00 0.00 C ATOM 231 O ILE A 16 -0.412 6.977 1.471 1.00 0.00 O ATOM 232 CB ILE A 16 0.274 9.207 3.757 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.557 9.735 4.405 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.077 7.846 4.359 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.479 8.561 4.741 1.00 0.00 C ATOM 0 H ILE A 16 0.159 11.134 2.214 1.00 0.00 H new ATOM 0 HA ILE A 16 1.457 8.592 2.066 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.542 9.906 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.061 10.425 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.317 10.293 5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.231 7.952 5.433 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.989 7.468 3.897 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.739 7.146 4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.393 8.936 5.202 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.973 7.888 5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.729 8.022 3.827 1.00 0.00 H new ATOM 247 N LEU A 17 -1.755 8.779 1.376 1.00 0.00 N ATOM 248 CA LEU A 17 -2.872 8.039 0.801 1.00 0.00 C ATOM 249 C LEU A 17 -2.478 7.434 -0.543 1.00 0.00 C ATOM 250 O LEU A 17 -2.712 6.252 -0.796 1.00 0.00 O ATOM 251 CB LEU A 17 -4.073 8.967 0.613 1.00 0.00 C ATOM 252 CG LEU A 17 -5.352 8.236 1.020 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.535 9.203 0.960 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.599 7.071 0.058 1.00 0.00 C ATOM 0 H LEU A 17 -1.938 9.770 1.533 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.140 7.234 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.948 9.867 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.140 9.287 -0.427 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.245 7.856 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.447 8.681 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.360 10.035 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.643 9.584 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.511 6.548 0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.706 7.454 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.757 6.381 0.099 1.00 0.00 H new ATOM 266 N ILE A 18 -1.879 8.253 -1.402 1.00 0.00 N ATOM 267 CA ILE A 18 -1.449 7.786 -2.715 1.00 0.00 C ATOM 268 C ILE A 18 -0.442 6.651 -2.575 1.00 0.00 C ATOM 269 O ILE A 18 -0.501 5.661 -3.306 1.00 0.00 O ATOM 270 CB ILE A 18 -0.817 8.938 -3.498 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.898 9.959 -3.861 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.180 8.397 -4.778 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.237 11.248 -4.354 1.00 0.00 C ATOM 0 H ILE A 18 -1.682 9.236 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.322 7.418 -3.253 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.053 9.417 -2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.551 9.554 -4.634 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.523 10.167 -2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.270 9.218 -5.336 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.589 7.668 -4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.944 7.918 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.006 11.976 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.602 11.655 -3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.631 11.033 -5.234 1.00 0.00 H new ATOM 285 N PHE A 19 0.482 6.798 -1.631 1.00 0.00 N ATOM 286 CA PHE A 19 1.499 5.778 -1.405 1.00 0.00 C ATOM 287 C PHE A 19 0.854 4.460 -0.991 1.00 0.00 C ATOM 288 O PHE A 19 1.197 3.399 -1.513 1.00 0.00 O ATOM 289 CB PHE A 19 2.468 6.239 -0.315 1.00 0.00 C ATOM 290 CG PHE A 19 2.876 5.056 0.530 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.744 4.089 0.009 1.00 0.00 C ATOM 292 CD2 PHE A 19 2.385 4.925 1.835 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.122 2.992 0.793 1.00 0.00 C ATOM 294 CE2 PHE A 19 2.763 3.827 2.618 1.00 0.00 C ATOM 295 CZ PHE A 19 3.631 2.862 2.097 1.00 0.00 C ATOM 0 H PHE A 19 0.548 7.608 -1.014 1.00 0.00 H new ATOM 0 HA PHE A 19 2.046 5.625 -2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.348 6.698 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.996 6.999 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.122 4.189 -0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.715 5.670 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.792 2.246 0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.384 3.725 3.624 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.923 2.016 2.702 1.00 0.00 H new ATOM 305 N SER A 20 -0.083 4.534 -0.051 1.00 0.00 N ATOM 306 CA SER A 20 -0.774 3.341 0.420 1.00 0.00 C ATOM 307 C SER A 20 -1.564 2.696 -0.714 1.00 0.00 C ATOM 308 O SER A 20 -1.518 1.480 -0.903 1.00 0.00 O ATOM 309 CB SER A 20 -1.723 3.704 1.562 1.00 0.00 C ATOM 310 OG SER A 20 -1.313 3.033 2.745 1.00 0.00 O ATOM 0 H SER A 20 -0.379 5.402 0.396 1.00 0.00 H new ATOM 0 HA SER A 20 -0.029 2.631 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.721 4.782 1.723 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.744 3.422 1.305 1.00 0.00 H new ATOM 0 HG SER A 20 -1.919 3.265 3.479 1.00 0.00 H new ATOM 316 N LEU A 21 -2.287 3.517 -1.466 1.00 0.00 N ATOM 317 CA LEU A 21 -3.077 3.016 -2.586 1.00 0.00 C ATOM 318 C LEU A 21 -2.193 2.242 -3.560 1.00 0.00 C ATOM 319 O LEU A 21 -2.594 1.205 -4.087 1.00 0.00 O ATOM 320 CB LEU A 21 -3.746 4.182 -3.316 1.00 0.00 C ATOM 321 CG LEU A 21 -4.457 3.662 -4.567 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.470 2.588 -4.170 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.184 4.817 -5.258 1.00 0.00 C ATOM 0 H LEU A 21 -2.343 4.525 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.843 2.345 -2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.461 4.675 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.000 4.928 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.723 3.234 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.976 2.218 -5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.953 1.764 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.204 3.015 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.691 4.447 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.918 5.246 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.462 5.583 -5.543 1.00 0.00 H new ATOM 335 N ILE A 22 -0.990 2.755 -3.795 1.00 0.00 N ATOM 336 CA ILE A 22 -0.059 2.104 -4.709 1.00 0.00 C ATOM 337 C ILE A 22 0.335 0.727 -4.182 1.00 0.00 C ATOM 338 O ILE A 22 0.475 -0.225 -4.949 1.00 0.00 O ATOM 339 CB ILE A 22 1.194 2.965 -4.879 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.849 4.206 -5.707 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.274 2.157 -5.600 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.999 3.886 -7.194 1.00 0.00 C ATOM 0 H ILE A 22 -0.639 3.613 -3.369 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.551 1.984 -5.674 1.00 0.00 H new ATOM 0 HB ILE A 22 1.562 3.270 -3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.171 4.526 -5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.506 5.032 -5.434 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.167 2.770 -5.721 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.519 1.272 -5.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.907 1.852 -6.580 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.753 4.770 -7.783 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.027 3.587 -7.400 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.324 3.073 -7.461 1.00 0.00 H new ATOM 354 N VAL A 23 0.513 0.631 -2.868 1.00 0.00 N ATOM 355 CA VAL A 23 0.892 -0.634 -2.249 1.00 0.00 C ATOM 356 C VAL A 23 -0.249 -1.642 -2.346 1.00 0.00 C ATOM 357 O VAL A 23 -0.034 -2.806 -2.681 1.00 0.00 O ATOM 358 CB VAL A 23 1.254 -0.408 -0.781 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.546 -1.754 -0.115 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.494 0.483 -0.692 1.00 0.00 C ATOM 0 H VAL A 23 0.402 1.407 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 23 1.757 -1.032 -2.779 1.00 0.00 H new ATOM 0 HB VAL A 23 0.421 0.077 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.804 -1.594 0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.663 -2.390 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.379 -2.239 -0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.752 0.644 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.327 -0.001 -1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.288 1.442 -1.167 1.00 0.00 H new ATOM 370 N THR A 24 -1.461 -1.185 -2.050 1.00 0.00 N ATOM 371 CA THR A 24 -2.630 -2.055 -2.112 1.00 0.00 C ATOM 372 C THR A 24 -2.881 -2.514 -3.545 1.00 0.00 C ATOM 373 O THR A 24 -3.389 -3.611 -3.776 1.00 0.00 O ATOM 374 CB THR A 24 -3.861 -1.313 -1.587 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.632 -0.907 -0.246 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.078 -2.238 -1.642 1.00 0.00 C ATOM 0 H THR A 24 -1.659 -0.225 -1.767 1.00 0.00 H new ATOM 0 HA THR A 24 -2.442 -2.931 -1.491 1.00 0.00 H new ATOM 0 HB THR A 24 -4.047 -0.435 -2.205 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.004 -0.155 -0.235 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.954 -1.709 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.253 -2.548 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.895 -3.118 -1.025 1.00 0.00 H new ATOM 384 N TYR A 25 -2.523 -1.665 -4.504 1.00 0.00 N ATOM 385 CA TYR A 25 -2.716 -1.995 -5.912 1.00 0.00 C ATOM 386 C TYR A 25 -1.748 -3.092 -6.341 1.00 0.00 C ATOM 387 O TYR A 25 -2.146 -4.071 -6.974 1.00 0.00 O ATOM 388 CB TYR A 25 -2.495 -0.750 -6.773 1.00 0.00 C ATOM 389 CG TYR A 25 -2.733 -1.093 -8.225 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.038 -1.304 -8.687 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.651 -1.199 -9.106 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.260 -1.623 -10.032 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.874 -1.516 -10.451 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.177 -1.729 -10.915 1.00 0.00 C ATOM 395 OH TYR A 25 -3.396 -2.042 -12.240 1.00 0.00 O ATOM 0 H TYR A 25 -2.102 -0.752 -4.334 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.736 -2.354 -6.047 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.171 0.046 -6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.480 -0.377 -6.638 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.872 -1.221 -8.006 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.645 -1.036 -8.749 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.266 -1.787 -10.389 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.039 -1.596 -11.132 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.539 -2.075 -12.714 1.00 0.00 H new ATOM 405 N CYS A 26 -0.476 -2.923 -5.996 1.00 0.00 N ATOM 406 CA CYS A 26 0.541 -3.904 -6.354 1.00 0.00 C ATOM 407 C CYS A 26 0.218 -5.260 -5.733 1.00 0.00 C ATOM 408 O CYS A 26 0.454 -6.304 -6.341 1.00 0.00 O ATOM 409 CB CYS A 26 1.914 -3.434 -5.872 1.00 0.00 C ATOM 410 SG CYS A 26 2.379 -1.924 -6.755 1.00 0.00 S ATOM 0 H CYS A 26 -0.126 -2.121 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 26 0.554 -4.007 -7.439 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.890 -3.247 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.658 -4.212 -6.044 1.00 0.00 H new ATOM 0 HG CYS A 26 1.738 -0.912 -6.251 1.00 0.00 H new ATOM 416 N ILE A 27 -0.322 -5.236 -4.518 1.00 0.00 N ATOM 417 CA ILE A 27 -0.673 -6.469 -3.824 1.00 0.00 C ATOM 418 C ILE A 27 -1.804 -7.189 -4.551 1.00 0.00 C ATOM 419 O ILE A 27 -1.736 -8.397 -4.782 1.00 0.00 O ATOM 420 CB ILE A 27 -1.101 -6.158 -2.390 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.112 -5.686 -1.587 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.680 -7.418 -1.745 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.360 -4.938 -0.339 1.00 0.00 C ATOM 0 H ILE A 27 -0.525 -4.383 -3.997 1.00 0.00 H new ATOM 0 HA ILE A 27 0.203 -7.117 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.858 -5.374 -2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.727 -6.540 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.736 -5.035 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.985 -7.196 -0.722 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.545 -7.755 -2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.923 -8.203 -1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.505 -4.602 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.956 -4.075 -0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.966 -5.603 0.277 1.00 0.00 H new