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 74:sc= 0.0864 USER MOD Single : A 20 SER OG : rot 97:sc= 1.08 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.561 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 82:sc= 0.0694 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.959 22.888 6.621 1.00 0.00 N ATOM 94 CA LEU A 7 -0.485 22.714 5.252 1.00 0.00 C ATOM 95 C LEU A 7 0.536 21.584 5.179 1.00 0.00 C ATOM 96 O LEU A 7 0.504 20.764 4.260 1.00 0.00 O ATOM 97 CB LEU A 7 0.150 24.012 4.751 1.00 0.00 C ATOM 98 CG LEU A 7 -0.583 24.487 3.495 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.024 24.853 3.852 1.00 0.00 C ATOM 100 CD2 LEU A 7 0.129 25.717 2.926 1.00 0.00 C ATOM 0 HA LEU A 7 -1.337 22.460 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.099 24.777 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.205 23.852 4.530 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.585 23.690 2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.546 25.191 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.531 23.978 4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.023 25.651 4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.392 26.057 2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.130 26.514 3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.157 25.457 2.671 1.00 0.00 H new ATOM 112 N ILE A 8 1.440 21.546 6.151 1.00 0.00 N ATOM 113 CA ILE A 8 2.464 20.508 6.189 1.00 0.00 C ATOM 114 C ILE A 8 1.829 19.137 6.403 1.00 0.00 C ATOM 115 O ILE A 8 2.286 18.137 5.850 1.00 0.00 O ATOM 116 CB ILE A 8 3.457 20.793 7.318 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.338 21.982 6.931 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.335 19.562 7.550 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.822 22.695 8.195 1.00 0.00 C ATOM 0 H ILE A 8 1.485 22.217 6.918 1.00 0.00 H new ATOM 0 HA ILE A 8 2.990 20.509 5.234 1.00 0.00 H new ATOM 0 HB ILE A 8 2.911 21.026 8.232 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.191 21.640 6.345 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.777 22.674 6.303 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.042 19.766 8.354 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.708 18.714 7.825 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.882 19.328 6.637 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.450 23.542 7.917 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.963 23.051 8.764 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.399 22.001 8.806 1.00 0.00 H new ATOM 131 N THR A 9 0.773 19.098 7.209 1.00 0.00 N ATOM 132 CA THR A 9 0.085 17.845 7.490 1.00 0.00 C ATOM 133 C THR A 9 -0.606 17.319 6.237 1.00 0.00 C ATOM 134 O THR A 9 -0.564 16.122 5.948 1.00 0.00 O ATOM 135 CB THR A 9 -0.951 18.055 8.597 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.306 18.562 9.756 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.625 16.722 8.928 1.00 0.00 C ATOM 0 H THR A 9 0.378 19.914 7.676 1.00 0.00 H new ATOM 0 HA THR A 9 0.823 17.113 7.817 1.00 0.00 H new ATOM 0 HB THR A 9 -1.705 18.766 8.259 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.968 18.699 10.465 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.362 16.873 9.716 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.120 16.334 8.038 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.874 16.008 9.266 1.00 0.00 H new ATOM 145 N LEU A 10 -1.240 18.220 5.494 1.00 0.00 N ATOM 146 CA LEU A 10 -1.938 17.836 4.273 1.00 0.00 C ATOM 147 C LEU A 10 -0.970 17.198 3.282 1.00 0.00 C ATOM 148 O LEU A 10 -1.287 16.190 2.651 1.00 0.00 O ATOM 149 CB LEU A 10 -2.589 19.064 3.635 1.00 0.00 C ATOM 150 CG LEU A 10 -4.105 18.868 3.580 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.769 20.150 3.072 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.435 17.714 2.630 1.00 0.00 C ATOM 0 H LEU A 10 -1.285 19.215 5.714 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.709 17.110 4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.348 19.957 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.195 19.217 2.630 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.477 18.637 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.849 20.009 3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.534 20.973 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.397 20.382 2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.515 17.573 2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.062 17.946 1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.963 16.800 2.990 1.00 0.00 H new ATOM 164 N THR A 11 0.210 17.793 3.149 1.00 0.00 N ATOM 165 CA THR A 11 1.219 17.272 2.232 1.00 0.00 C ATOM 166 C THR A 11 1.585 15.837 2.599 1.00 0.00 C ATOM 167 O THR A 11 1.596 14.952 1.744 1.00 0.00 O ATOM 168 CB THR A 11 2.472 18.149 2.281 1.00 0.00 C ATOM 169 OG1 THR A 11 2.150 19.457 1.831 1.00 0.00 O ATOM 170 CG2 THR A 11 3.553 17.549 1.382 1.00 0.00 C ATOM 0 H THR A 11 0.491 18.630 3.660 1.00 0.00 H new ATOM 0 HA THR A 11 0.807 17.284 1.223 1.00 0.00 H new ATOM 0 HB THR A 11 2.842 18.198 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.640 19.925 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.445 18.175 1.418 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.800 16.546 1.729 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.187 17.498 0.357 1.00 0.00 H new ATOM 178 N VAL A 12 1.884 15.616 3.874 1.00 0.00 N ATOM 179 CA VAL A 12 2.255 14.284 4.341 1.00 0.00 C ATOM 180 C VAL A 12 1.084 13.320 4.194 1.00 0.00 C ATOM 181 O VAL A 12 1.275 12.131 3.942 1.00 0.00 O ATOM 182 CB VAL A 12 2.687 14.347 5.808 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.837 12.928 6.357 1.00 0.00 C ATOM 184 CG2 VAL A 12 4.028 15.078 5.913 1.00 0.00 C ATOM 0 H VAL A 12 1.877 16.335 4.598 1.00 0.00 H new ATOM 0 HA VAL A 12 3.085 13.924 3.733 1.00 0.00 H new ATOM 0 HB VAL A 12 1.934 14.882 6.386 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.145 12.973 7.402 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.883 12.406 6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.590 12.392 5.780 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.337 15.124 6.957 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.781 14.542 5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.923 16.090 5.521 1.00 0.00 H new ATOM 194 N GLY A 13 -0.129 13.841 4.354 1.00 0.00 N ATOM 195 CA GLY A 13 -1.325 13.013 4.242 1.00 0.00 C ATOM 196 C GLY A 13 -1.569 12.603 2.794 1.00 0.00 C ATOM 197 O GLY A 13 -1.864 11.441 2.510 1.00 0.00 O ATOM 0 H GLY A 13 -0.309 14.824 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.216 12.124 4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.188 13.561 4.619 1.00 0.00 H new ATOM 201 N PHE A 14 -1.446 13.561 1.883 1.00 0.00 N ATOM 202 CA PHE A 14 -1.646 13.285 0.466 1.00 0.00 C ATOM 203 C PHE A 14 -0.513 12.422 -0.078 1.00 0.00 C ATOM 204 O PHE A 14 -0.715 11.613 -0.984 1.00 0.00 O ATOM 205 CB PHE A 14 -1.712 14.598 -0.318 1.00 0.00 C ATOM 206 CG PHE A 14 -1.922 14.300 -1.783 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.220 14.179 -2.294 1.00 0.00 C ATOM 208 CD2 PHE A 14 -0.820 14.143 -2.631 1.00 0.00 C ATOM 209 CE1 PHE A 14 -3.417 13.904 -3.652 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.014 13.866 -3.989 1.00 0.00 C ATOM 211 CZ PHE A 14 -2.313 13.747 -4.501 1.00 0.00 C ATOM 0 H PHE A 14 -1.210 14.530 2.098 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.586 12.745 0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.526 15.218 0.058 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.790 15.163 -0.179 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.071 14.298 -1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.181 14.236 -2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.419 13.813 -4.045 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.163 13.744 -4.642 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.463 13.534 -5.549 1.00 0.00 H new ATOM 221 N GLY A 15 0.680 12.599 0.479 1.00 0.00 N ATOM 222 CA GLY A 15 1.837 11.826 0.046 1.00 0.00 C ATOM 223 C GLY A 15 1.713 10.370 0.478 1.00 0.00 C ATOM 224 O GLY A 15 2.111 9.460 -0.250 1.00 0.00 O ATOM 0 H GLY A 15 0.870 13.267 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.930 11.881 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.745 12.258 0.466 1.00 0.00 H new ATOM 228 N ILE A 16 1.157 10.155 1.665 1.00 0.00 N ATOM 229 CA ILE A 16 0.979 8.802 2.182 1.00 0.00 C ATOM 230 C ILE A 16 -0.122 8.078 1.414 1.00 0.00 C ATOM 231 O ILE A 16 -0.028 6.876 1.161 1.00 0.00 O ATOM 232 CB ILE A 16 0.618 8.854 3.666 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.846 9.280 4.474 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.160 7.469 4.129 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.402 9.797 5.844 1.00 0.00 C ATOM 0 H ILE A 16 0.824 10.894 2.284 1.00 0.00 H new ATOM 0 HA ILE A 16 1.915 8.258 2.055 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.187 9.573 3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.526 8.436 4.595 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.394 10.057 3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.098 7.506 5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.714 7.163 3.553 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.965 6.750 3.976 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.277 10.100 6.419 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.739 10.652 5.713 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.873 9.007 6.377 1.00 0.00 H new ATOM 247 N LEU A 17 -1.164 8.814 1.044 1.00 0.00 N ATOM 248 CA LEU A 17 -2.277 8.230 0.306 1.00 0.00 C ATOM 249 C LEU A 17 -1.814 7.739 -1.062 1.00 0.00 C ATOM 250 O LEU A 17 -2.195 6.655 -1.504 1.00 0.00 O ATOM 251 CB LEU A 17 -3.387 9.268 0.127 1.00 0.00 C ATOM 252 CG LEU A 17 -4.707 8.699 0.650 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.808 9.752 0.512 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.085 7.460 -0.165 1.00 0.00 C ATOM 0 H LEU A 17 -1.261 9.810 1.242 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.660 7.382 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.135 10.182 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.485 9.534 -0.926 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.594 8.426 1.699 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.748 9.346 0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.540 10.636 1.090 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.921 10.025 -0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.026 7.053 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.198 7.735 -1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.301 6.708 -0.069 1.00 0.00 H new ATOM 266 N ILE A 18 -0.990 8.543 -1.727 1.00 0.00 N ATOM 267 CA ILE A 18 -0.476 8.176 -3.040 1.00 0.00 C ATOM 268 C ILE A 18 0.381 6.916 -2.948 1.00 0.00 C ATOM 269 O ILE A 18 0.282 6.023 -3.790 1.00 0.00 O ATOM 270 CB ILE A 18 0.360 9.321 -3.613 1.00 0.00 C ATOM 271 CG1 ILE A 18 -0.542 10.532 -3.867 1.00 0.00 C ATOM 272 CG2 ILE A 18 1.000 8.880 -4.930 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.144 10.434 -5.270 1.00 0.00 C ATOM 0 H ILE A 18 -0.666 9.446 -1.381 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.323 7.979 -3.698 1.00 0.00 H new ATOM 0 HB ILE A 18 1.142 9.589 -2.902 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.336 10.571 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.032 11.453 -3.770 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.595 9.697 -5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.642 8.017 -4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.219 8.611 -5.642 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.786 11.296 -5.451 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.343 10.416 -6.009 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.732 9.520 -5.350 1.00 0.00 H new ATOM 285 N PHE A 19 1.221 6.852 -1.921 1.00 0.00 N ATOM 286 CA PHE A 19 2.091 5.697 -1.730 1.00 0.00 C ATOM 287 C PHE A 19 1.268 4.449 -1.433 1.00 0.00 C ATOM 288 O PHE A 19 1.562 3.365 -1.937 1.00 0.00 O ATOM 289 CB PHE A 19 3.059 5.960 -0.573 1.00 0.00 C ATOM 290 CG PHE A 19 4.451 5.536 -0.979 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.120 6.215 -2.004 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.075 4.464 -0.327 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.410 5.822 -2.378 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.365 4.072 -0.701 1.00 0.00 C ATOM 295 CZ PHE A 19 7.032 4.752 -1.726 1.00 0.00 C ATOM 0 H PHE A 19 1.318 7.580 -1.213 1.00 0.00 H new ATOM 0 HA PHE A 19 2.656 5.535 -2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.051 7.018 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.743 5.409 0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.641 7.042 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.560 3.940 0.465 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.925 6.345 -3.170 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.846 3.245 -0.199 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.028 4.450 -2.014 1.00 0.00 H new ATOM 305 N SER A 20 0.236 4.609 -0.611 1.00 0.00 N ATOM 306 CA SER A 20 -0.625 3.486 -0.255 1.00 0.00 C ATOM 307 C SER A 20 -1.430 3.022 -1.464 1.00 0.00 C ATOM 308 O SER A 20 -1.648 1.826 -1.656 1.00 0.00 O ATOM 309 CB SER A 20 -1.579 3.895 0.868 1.00 0.00 C ATOM 310 OG SER A 20 -0.873 4.679 1.821 1.00 0.00 O ATOM 0 H SER A 20 -0.023 5.497 -0.182 1.00 0.00 H new ATOM 0 HA SER A 20 0.005 2.664 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.416 4.463 0.461 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.997 3.009 1.346 1.00 0.00 H new ATOM 0 HG SER A 20 -1.024 5.630 1.638 1.00 0.00 H new ATOM 316 N LEU A 21 -1.868 3.976 -2.279 1.00 0.00 N ATOM 317 CA LEU A 21 -2.646 3.654 -3.470 1.00 0.00 C ATOM 318 C LEU A 21 -1.839 2.766 -4.411 1.00 0.00 C ATOM 319 O LEU A 21 -2.370 1.824 -4.999 1.00 0.00 O ATOM 320 CB LEU A 21 -3.048 4.939 -4.195 1.00 0.00 C ATOM 321 CG LEU A 21 -3.783 4.586 -5.489 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.032 5.458 -5.622 1.00 0.00 C ATOM 323 CD2 LEU A 21 -2.858 4.836 -6.683 1.00 0.00 C ATOM 0 H LEU A 21 -1.699 4.972 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.543 3.117 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.688 5.545 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.163 5.535 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.075 3.536 -5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.555 5.206 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.691 5.282 -4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.742 6.508 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.380 4.585 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.567 5.886 -6.704 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.967 4.215 -6.589 1.00 0.00 H new ATOM 335 N ILE A 22 -0.552 3.073 -4.550 1.00 0.00 N ATOM 336 CA ILE A 22 0.317 2.299 -5.428 1.00 0.00 C ATOM 337 C ILE A 22 0.566 0.911 -4.850 1.00 0.00 C ATOM 338 O ILE A 22 0.602 -0.079 -5.578 1.00 0.00 O ATOM 339 CB ILE A 22 1.651 3.024 -5.611 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.418 4.338 -6.363 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.607 2.142 -6.416 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.684 5.195 -6.300 1.00 0.00 C ATOM 0 H ILE A 22 -0.092 3.846 -4.070 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.176 2.193 -6.394 1.00 0.00 H new ATOM 0 HB ILE A 22 2.086 3.234 -4.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.156 4.133 -7.401 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.579 4.877 -5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.557 2.660 -6.546 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.774 1.206 -5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.172 1.931 -7.393 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.518 6.130 -6.835 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.926 5.411 -5.259 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.512 4.656 -6.760 1.00 0.00 H new ATOM 354 N VAL A 23 0.735 0.846 -3.532 1.00 0.00 N ATOM 355 CA VAL A 23 0.978 -0.428 -2.866 1.00 0.00 C ATOM 356 C VAL A 23 -0.265 -1.308 -2.923 1.00 0.00 C ATOM 357 O VAL A 23 -0.176 -2.508 -3.189 1.00 0.00 O ATOM 358 CB VAL A 23 1.369 -0.187 -1.406 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.569 -1.530 -0.703 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.673 0.614 -1.354 1.00 0.00 C ATOM 0 H VAL A 23 0.708 1.654 -2.910 1.00 0.00 H new ATOM 0 HA VAL A 23 1.793 -0.937 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 23 0.578 0.371 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.847 -1.358 0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.642 -2.102 -0.741 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.360 -2.088 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.953 0.787 -0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.464 0.055 -1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.532 1.571 -1.856 1.00 0.00 H new ATOM 370 N THR A 24 -1.423 -0.707 -2.671 1.00 0.00 N ATOM 371 CA THR A 24 -2.679 -1.445 -2.704 1.00 0.00 C ATOM 372 C THR A 24 -2.963 -1.961 -4.111 1.00 0.00 C ATOM 373 O THR A 24 -3.567 -3.018 -4.285 1.00 0.00 O ATOM 374 CB THR A 24 -3.828 -0.543 -2.247 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.619 -0.161 -0.895 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.152 -1.298 -2.367 1.00 0.00 C ATOM 0 H THR A 24 -1.517 0.283 -2.443 1.00 0.00 H new ATOM 0 HA THR A 24 -2.595 -2.296 -2.028 1.00 0.00 H new ATOM 0 HB THR A 24 -3.863 0.347 -2.875 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.946 0.550 -0.856 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.969 -0.654 -2.041 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.312 -1.590 -3.405 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.121 -2.189 -1.740 1.00 0.00 H new ATOM 384 N TYR A 25 -2.521 -1.206 -5.111 1.00 0.00 N ATOM 385 CA TYR A 25 -2.733 -1.596 -6.500 1.00 0.00 C ATOM 386 C TYR A 25 -1.882 -2.813 -6.851 1.00 0.00 C ATOM 387 O TYR A 25 -2.354 -3.747 -7.497 1.00 0.00 O ATOM 388 CB TYR A 25 -2.372 -0.436 -7.431 1.00 0.00 C ATOM 389 CG TYR A 25 -2.456 -0.896 -8.866 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.703 -1.188 -9.435 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.290 -1.029 -9.628 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.781 -1.615 -10.766 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.368 -1.455 -10.959 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.614 -1.748 -11.529 1.00 0.00 C ATOM 395 OH TYR A 25 -2.691 -2.168 -12.840 1.00 0.00 O ATOM 0 H TYR A 25 -2.018 -0.327 -4.988 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.785 -1.851 -6.628 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.051 0.401 -7.266 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.366 -0.079 -7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.603 -1.084 -8.847 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.330 -0.803 -9.189 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.741 -1.842 -11.205 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.468 -1.558 -11.547 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.791 -2.205 -13.225 1.00 0.00 H new ATOM 405 N CYS A 26 -0.625 -2.794 -6.417 1.00 0.00 N ATOM 406 CA CYS A 26 0.283 -3.903 -6.689 1.00 0.00 C ATOM 407 C CYS A 26 -0.215 -5.179 -6.016 1.00 0.00 C ATOM 408 O CYS A 26 0.015 -6.282 -6.512 1.00 0.00 O ATOM 409 CB CYS A 26 1.684 -3.568 -6.176 1.00 0.00 C ATOM 410 SG CYS A 26 2.450 -2.344 -7.268 1.00 0.00 S ATOM 0 H CYS A 26 -0.215 -2.030 -5.880 1.00 0.00 H new ATOM 0 HA CYS A 26 0.319 -4.063 -7.767 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.627 -3.179 -5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.295 -4.470 -6.138 1.00 0.00 H new ATOM 0 HG CYS A 26 2.033 -1.155 -6.947 1.00 0.00 H new ATOM 416 N ILE A 27 -0.898 -5.020 -4.888 1.00 0.00 N ATOM 417 CA ILE A 27 -1.424 -6.167 -4.158 1.00 0.00 C ATOM 418 C ILE A 27 -2.658 -6.728 -4.859 1.00 0.00 C ATOM 419 O ILE A 27 -2.797 -7.941 -5.017 1.00 0.00 O ATOM 420 CB ILE A 27 -1.789 -5.755 -2.731 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.509 -5.485 -1.936 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.576 -6.882 -2.059 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.849 -4.698 -0.670 1.00 0.00 C ATOM 0 H ILE A 27 -1.099 -4.115 -4.462 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.655 -6.939 -4.128 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.399 -4.852 -2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.027 -6.426 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.199 -4.924 -2.546 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.836 -6.588 -1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.487 -7.077 -2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.966 -7.785 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.063 -4.506 -0.105 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.312 -3.750 -0.944 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.541 -5.276 -0.057 1.00 0.00 H new