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= 0.867 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.309 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 75:sc= 0.417 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.739 23.101 6.455 1.00 0.00 N ATOM 94 CA LEU A 7 -0.398 22.810 5.069 1.00 0.00 C ATOM 95 C LEU A 7 0.428 21.534 4.977 1.00 0.00 C ATOM 96 O LEU A 7 0.123 20.642 4.187 1.00 0.00 O ATOM 97 CB LEU A 7 0.394 23.979 4.468 1.00 0.00 C ATOM 98 CG LEU A 7 -0.354 24.558 3.263 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.534 23.470 2.201 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.725 25.069 3.714 1.00 0.00 C ATOM 0 HA LEU A 7 -1.323 22.671 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.541 24.754 5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.384 23.639 4.162 1.00 0.00 H new ATOM 0 HG LEU A 7 0.219 25.383 2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.066 23.883 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.443 23.108 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.107 22.643 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.259 25.482 2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.299 24.245 4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.594 25.845 4.468 1.00 0.00 H new ATOM 112 N ILE A 8 1.476 21.455 5.788 1.00 0.00 N ATOM 113 CA ILE A 8 2.340 20.281 5.786 1.00 0.00 C ATOM 114 C ILE A 8 1.533 19.027 6.102 1.00 0.00 C ATOM 115 O ILE A 8 1.701 17.992 5.458 1.00 0.00 O ATOM 116 CB ILE A 8 3.450 20.451 6.823 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.276 21.694 6.485 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.358 19.218 6.811 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.178 22.048 7.670 1.00 0.00 C ATOM 0 H ILE A 8 1.747 22.183 6.450 1.00 0.00 H new ATOM 0 HA ILE A 8 2.782 20.176 4.795 1.00 0.00 H new ATOM 0 HB ILE A 8 3.007 20.565 7.812 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.880 21.511 5.597 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.616 22.530 6.255 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.149 19.341 7.551 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.771 18.332 7.051 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.801 19.102 5.822 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.766 22.933 7.428 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.564 22.249 8.548 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.848 21.214 7.879 1.00 0.00 H new ATOM 131 N THR A 9 0.661 19.126 7.101 1.00 0.00 N ATOM 132 CA THR A 9 -0.164 17.990 7.497 1.00 0.00 C ATOM 133 C THR A 9 -0.976 17.477 6.311 1.00 0.00 C ATOM 134 O THR A 9 -0.941 16.289 5.991 1.00 0.00 O ATOM 135 CB THR A 9 -1.114 18.403 8.624 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.361 18.930 9.707 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.908 17.183 9.098 1.00 0.00 C ATOM 0 H THR A 9 0.508 19.974 7.647 1.00 0.00 H new ATOM 0 HA THR A 9 0.493 17.193 7.846 1.00 0.00 H new ATOM 0 HB THR A 9 -1.804 19.163 8.257 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.968 19.196 10.429 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.584 17.478 9.900 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.486 16.780 8.267 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.220 16.421 9.465 1.00 0.00 H new ATOM 145 N LEU A 10 -1.705 18.379 5.663 1.00 0.00 N ATOM 146 CA LEU A 10 -2.522 18.005 4.515 1.00 0.00 C ATOM 147 C LEU A 10 -1.668 17.340 3.441 1.00 0.00 C ATOM 148 O LEU A 10 -2.061 16.327 2.861 1.00 0.00 O ATOM 149 CB LEU A 10 -3.205 19.243 3.934 1.00 0.00 C ATOM 150 CG LEU A 10 -4.400 19.625 4.808 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.574 21.145 4.804 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.667 18.967 4.254 1.00 0.00 C ATOM 0 H LEU A 10 -1.747 19.368 5.911 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.280 17.296 4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.498 20.071 3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.536 19.044 2.915 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.226 19.283 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.426 21.415 5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.673 21.615 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.747 21.489 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.520 19.238 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.839 19.310 3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.546 17.884 4.257 1.00 0.00 H new ATOM 164 N THR A 11 -0.499 17.917 3.182 1.00 0.00 N ATOM 165 CA THR A 11 0.404 17.373 2.175 1.00 0.00 C ATOM 166 C THR A 11 0.843 15.964 2.557 1.00 0.00 C ATOM 167 O THR A 11 0.805 15.049 1.737 1.00 0.00 O ATOM 168 CB THR A 11 1.635 18.272 2.035 1.00 0.00 C ATOM 169 OG1 THR A 11 1.218 19.603 1.765 1.00 0.00 O ATOM 170 CG2 THR A 11 2.510 17.766 0.887 1.00 0.00 C ATOM 0 H THR A 11 -0.157 18.755 3.652 1.00 0.00 H new ATOM 0 HA THR A 11 -0.126 17.332 1.223 1.00 0.00 H new ATOM 0 HB THR A 11 2.209 18.252 2.962 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.907 20.023 2.594 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.386 18.407 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.829 16.745 1.095 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.939 17.786 -0.041 1.00 0.00 H new ATOM 178 N VAL A 12 1.261 15.797 3.805 1.00 0.00 N ATOM 179 CA VAL A 12 1.706 14.493 4.283 1.00 0.00 C ATOM 180 C VAL A 12 0.588 13.462 4.171 1.00 0.00 C ATOM 181 O VAL A 12 0.834 12.289 3.905 1.00 0.00 O ATOM 182 CB VAL A 12 2.156 14.600 5.744 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.395 13.199 6.310 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.454 15.409 5.823 1.00 0.00 C ATOM 0 H VAL A 12 1.302 16.542 4.501 1.00 0.00 H new ATOM 0 HA VAL A 12 2.542 14.170 3.663 1.00 0.00 H new ATOM 0 HB VAL A 12 1.381 15.099 6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.715 13.276 7.349 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.471 12.623 6.257 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.169 12.699 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.773 15.484 6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.229 14.911 5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.285 16.408 5.422 1.00 0.00 H new ATOM 194 N GLY A 13 -0.642 13.910 4.375 1.00 0.00 N ATOM 195 CA GLY A 13 -1.792 13.018 4.303 1.00 0.00 C ATOM 196 C GLY A 13 -2.043 12.560 2.872 1.00 0.00 C ATOM 197 O GLY A 13 -2.177 11.366 2.605 1.00 0.00 O ATOM 0 H GLY A 13 -0.870 14.881 4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.624 12.151 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.676 13.528 4.685 1.00 0.00 H new ATOM 201 N PHE A 14 -2.097 13.517 1.960 1.00 0.00 N ATOM 202 CA PHE A 14 -2.330 13.212 0.555 1.00 0.00 C ATOM 203 C PHE A 14 -1.173 12.398 -0.002 1.00 0.00 C ATOM 204 O PHE A 14 -1.358 11.557 -0.881 1.00 0.00 O ATOM 205 CB PHE A 14 -2.483 14.507 -0.250 1.00 0.00 C ATOM 206 CG PHE A 14 -2.689 14.172 -1.709 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.966 13.835 -2.176 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.604 14.196 -2.593 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.157 13.525 -3.528 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.796 13.883 -3.944 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.070 13.548 -4.411 1.00 0.00 C ATOM 0 H PHE A 14 -1.983 14.510 2.165 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.249 12.631 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.329 15.083 0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.596 15.129 -0.130 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.803 13.814 -1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.619 14.456 -2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.142 13.268 -3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.959 13.900 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.216 13.307 -5.453 1.00 0.00 H new ATOM 221 N GLY A 15 0.022 12.655 0.519 1.00 0.00 N ATOM 222 CA GLY A 15 1.209 11.938 0.062 1.00 0.00 C ATOM 223 C GLY A 15 1.195 10.504 0.565 1.00 0.00 C ATOM 224 O GLY A 15 1.607 9.583 -0.139 1.00 0.00 O ATOM 0 H GLY A 15 0.195 13.346 1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.249 11.947 -1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.106 12.445 0.418 1.00 0.00 H new ATOM 228 N ILE A 16 0.716 10.319 1.790 1.00 0.00 N ATOM 229 CA ILE A 16 0.658 8.982 2.376 1.00 0.00 C ATOM 230 C ILE A 16 -0.389 8.132 1.675 1.00 0.00 C ATOM 231 O ILE A 16 -0.203 6.932 1.473 1.00 0.00 O ATOM 232 CB ILE A 16 0.328 9.078 3.868 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.546 9.622 4.626 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.046 7.693 4.406 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.471 8.469 5.012 1.00 0.00 C ATOM 0 H ILE A 16 0.366 11.065 2.391 1.00 0.00 H new ATOM 0 HA ILE A 16 1.632 8.510 2.250 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.516 9.753 4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.083 10.339 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.222 10.155 5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.280 7.766 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.916 7.316 3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.791 7.010 4.265 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.335 8.860 5.550 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.932 7.768 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.807 7.955 4.111 1.00 0.00 H new ATOM 247 N LEU A 17 -1.487 8.765 1.308 1.00 0.00 N ATOM 248 CA LEU A 17 -2.570 8.064 0.623 1.00 0.00 C ATOM 249 C LEU A 17 -2.105 7.561 -0.739 1.00 0.00 C ATOM 250 O LEU A 17 -2.387 6.427 -1.124 1.00 0.00 O ATOM 251 CB LEU A 17 -3.776 8.992 0.444 1.00 0.00 C ATOM 252 CG LEU A 17 -4.959 8.457 1.258 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.113 9.460 1.198 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.421 7.115 0.680 1.00 0.00 C ATOM 0 H LEU A 17 -1.658 9.758 1.469 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.863 7.210 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.523 10.001 0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.046 9.056 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.649 8.316 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.955 9.081 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.788 10.414 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.419 9.601 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.262 6.738 1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.729 7.252 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.601 6.399 0.723 1.00 0.00 H new ATOM 266 N ILE A 18 -1.391 8.413 -1.464 1.00 0.00 N ATOM 267 CA ILE A 18 -0.894 8.044 -2.783 1.00 0.00 C ATOM 268 C ILE A 18 0.073 6.871 -2.681 1.00 0.00 C ATOM 269 O ILE A 18 0.053 5.965 -3.513 1.00 0.00 O ATOM 270 CB ILE A 18 -0.184 9.237 -3.429 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.211 10.330 -3.753 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.520 8.787 -4.711 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.812 10.092 -5.144 1.00 0.00 C ATOM 0 H ILE A 18 -1.145 9.356 -1.164 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.743 7.750 -3.400 1.00 0.00 H new ATOM 0 HB ILE A 18 0.558 9.635 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.001 10.332 -3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.735 11.310 -3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.024 9.639 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.253 8.017 -4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.215 8.384 -5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.540 10.873 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.019 10.113 -5.892 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.305 9.120 -5.166 1.00 0.00 H new ATOM 285 N PHE A 19 0.917 6.893 -1.656 1.00 0.00 N ATOM 286 CA PHE A 19 1.890 5.825 -1.458 1.00 0.00 C ATOM 287 C PHE A 19 1.185 4.512 -1.135 1.00 0.00 C ATOM 288 O PHE A 19 1.522 3.464 -1.684 1.00 0.00 O ATOM 289 CB PHE A 19 2.843 6.195 -0.319 1.00 0.00 C ATOM 290 CG PHE A 19 3.420 4.935 0.281 1.00 0.00 C ATOM 291 CD1 PHE A 19 2.718 4.248 1.278 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.659 4.453 -0.160 1.00 0.00 C ATOM 293 CE1 PHE A 19 3.253 3.081 1.835 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.195 3.285 0.397 1.00 0.00 C ATOM 295 CZ PHE A 19 4.491 2.599 1.394 1.00 0.00 C ATOM 0 H PHE A 19 0.948 7.632 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 19 2.459 5.698 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.644 6.833 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.312 6.764 0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.762 4.619 1.618 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.201 4.982 -0.930 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.711 2.552 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.151 2.914 0.058 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.903 1.698 1.823 1.00 0.00 H new ATOM 305 N SER A 20 0.208 4.579 -0.239 1.00 0.00 N ATOM 306 CA SER A 20 -0.533 3.388 0.152 1.00 0.00 C ATOM 307 C SER A 20 -1.344 2.847 -1.021 1.00 0.00 C ATOM 308 O SER A 20 -1.463 1.634 -1.190 1.00 0.00 O ATOM 309 CB SER A 20 -1.467 3.711 1.319 1.00 0.00 C ATOM 310 OG SER A 20 -1.007 3.049 2.491 1.00 0.00 O ATOM 0 H SER A 20 -0.087 5.437 0.226 1.00 0.00 H new ATOM 0 HA SER A 20 0.183 2.626 0.462 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.500 4.788 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.483 3.394 1.084 1.00 0.00 H new ATOM 0 HG SER A 20 -1.604 3.257 3.240 1.00 0.00 H new ATOM 316 N LEU A 21 -1.901 3.751 -1.828 1.00 0.00 N ATOM 317 CA LEU A 21 -2.693 3.350 -2.972 1.00 0.00 C ATOM 318 C LEU A 21 -1.840 2.564 -3.961 1.00 0.00 C ATOM 319 O LEU A 21 -2.297 1.588 -4.550 1.00 0.00 O ATOM 320 CB LEU A 21 -3.263 4.595 -3.655 1.00 0.00 C ATOM 321 CG LEU A 21 -4.159 4.169 -4.812 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.550 4.776 -4.632 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.557 4.656 -6.130 1.00 0.00 C ATOM 0 H LEU A 21 -1.814 4.760 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.509 2.711 -2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.832 5.188 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.453 5.226 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.237 3.082 -4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.190 4.471 -5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.980 4.428 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.473 5.863 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.198 4.351 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.477 5.743 -6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.566 4.222 -6.260 1.00 0.00 H new ATOM 335 N ILE A 22 -0.596 2.998 -4.136 1.00 0.00 N ATOM 336 CA ILE A 22 0.311 2.326 -5.061 1.00 0.00 C ATOM 337 C ILE A 22 0.619 0.913 -4.577 1.00 0.00 C ATOM 338 O ILE A 22 0.687 -0.026 -5.371 1.00 0.00 O ATOM 339 CB ILE A 22 1.612 3.121 -5.191 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.336 4.431 -5.934 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.636 2.300 -5.976 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.477 5.415 -5.672 1.00 0.00 C ATOM 0 H ILE A 22 -0.195 3.803 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.174 2.266 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 22 2.004 3.339 -4.198 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.242 4.242 -7.003 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.390 4.858 -5.602 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.563 2.866 -6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.833 1.365 -5.451 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.243 2.082 -6.969 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.281 6.348 -6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.549 5.612 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.415 4.987 -6.026 1.00 0.00 H new ATOM 354 N VAL A 23 0.804 0.772 -3.271 1.00 0.00 N ATOM 355 CA VAL A 23 1.107 -0.529 -2.687 1.00 0.00 C ATOM 356 C VAL A 23 -0.096 -1.460 -2.809 1.00 0.00 C ATOM 357 O VAL A 23 0.024 -2.591 -3.283 1.00 0.00 O ATOM 358 CB VAL A 23 1.482 -0.367 -1.212 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.786 -1.739 -0.608 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.722 0.524 -1.095 1.00 0.00 C ATOM 0 H VAL A 23 0.750 1.537 -2.599 1.00 0.00 H new ATOM 0 HA VAL A 23 1.948 -0.963 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 23 0.651 0.091 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.053 -1.623 0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.905 -2.376 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.617 -2.197 -1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.989 0.640 -0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.552 0.065 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.509 1.503 -1.525 1.00 0.00 H new ATOM 370 N THR A 24 -1.257 -0.977 -2.380 1.00 0.00 N ATOM 371 CA THR A 24 -2.474 -1.773 -2.448 1.00 0.00 C ATOM 372 C THR A 24 -2.730 -2.232 -3.879 1.00 0.00 C ATOM 373 O THR A 24 -3.280 -3.308 -4.108 1.00 0.00 O ATOM 374 CB THR A 24 -3.666 -0.951 -1.953 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.454 -0.581 -0.597 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.944 -1.782 -2.064 1.00 0.00 C ATOM 0 H THR A 24 -1.380 -0.045 -1.984 1.00 0.00 H new ATOM 0 HA THR A 24 -2.350 -2.649 -1.812 1.00 0.00 H new ATOM 0 HB THR A 24 -3.767 -0.053 -2.563 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.821 0.166 -0.557 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.792 -1.195 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.106 -2.063 -3.105 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.847 -2.681 -1.456 1.00 0.00 H new ATOM 384 N TYR A 25 -2.327 -1.407 -4.841 1.00 0.00 N ATOM 385 CA TYR A 25 -2.522 -1.740 -6.249 1.00 0.00 C ATOM 386 C TYR A 25 -1.677 -2.949 -6.637 1.00 0.00 C ATOM 387 O TYR A 25 -2.188 -3.924 -7.190 1.00 0.00 O ATOM 388 CB TYR A 25 -2.139 -0.547 -7.124 1.00 0.00 C ATOM 389 CG TYR A 25 -2.215 -0.943 -8.579 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.114 -1.548 -9.197 1.00 0.00 C ATOM 391 CD2 TYR A 25 -3.386 -0.706 -9.310 1.00 0.00 C ATOM 392 CE1 TYR A 25 -1.184 -1.916 -10.547 1.00 0.00 C ATOM 393 CE2 TYR A 25 -3.456 -1.074 -10.658 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.355 -1.679 -11.277 1.00 0.00 C ATOM 395 OH TYR A 25 -2.424 -2.041 -12.607 1.00 0.00 O ATOM 0 H TYR A 25 -1.868 -0.512 -4.674 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.574 -1.982 -6.403 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.809 0.290 -6.929 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.131 -0.212 -6.880 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.211 -1.731 -8.633 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.235 -0.239 -8.833 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.335 -2.382 -11.024 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.359 -0.891 -11.221 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.306 -1.807 -12.964 1.00 0.00 H new ATOM 405 N CYS A 26 -0.383 -2.879 -6.345 1.00 0.00 N ATOM 406 CA CYS A 26 0.523 -3.974 -6.669 1.00 0.00 C ATOM 407 C CYS A 26 0.035 -5.276 -6.045 1.00 0.00 C ATOM 408 O CYS A 26 0.245 -6.357 -6.596 1.00 0.00 O ATOM 409 CB CYS A 26 1.930 -3.656 -6.156 1.00 0.00 C ATOM 410 SG CYS A 26 2.561 -2.185 -6.999 1.00 0.00 S ATOM 0 H CYS A 26 0.059 -2.082 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 26 0.548 -4.091 -7.752 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.907 -3.489 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.593 -4.503 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 26 1.979 -1.126 -6.518 1.00 0.00 H new ATOM 416 N ILE A 27 -0.621 -5.165 -4.894 1.00 0.00 N ATOM 417 CA ILE A 27 -1.136 -6.342 -4.203 1.00 0.00 C ATOM 418 C ILE A 27 -2.351 -6.905 -4.937 1.00 0.00 C ATOM 419 O ILE A 27 -2.456 -8.114 -5.145 1.00 0.00 O ATOM 420 CB ILE A 27 -1.525 -5.978 -2.770 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.260 -5.694 -1.957 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.287 -7.143 -2.136 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.641 -5.017 -0.639 1.00 0.00 C ATOM 0 H ILE A 27 -0.807 -4.280 -4.423 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.354 -7.101 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.160 -5.092 -2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.274 -6.623 -1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.414 -5.053 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.564 -6.883 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.187 -7.347 -2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.653 -8.030 -2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.260 -4.815 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.157 -4.079 -0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.298 -5.674 -0.069 1.00 0.00 H new