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= 0.668 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.105 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.516 22.950 6.537 1.00 0.00 N ATOM 94 CA LEU A 7 -0.191 22.605 5.159 1.00 0.00 C ATOM 95 C LEU A 7 0.704 21.373 5.112 1.00 0.00 C ATOM 96 O LEU A 7 0.483 20.462 4.314 1.00 0.00 O ATOM 97 CB LEU A 7 0.519 23.778 4.480 1.00 0.00 C ATOM 98 CG LEU A 7 -0.416 24.421 3.453 1.00 0.00 C ATOM 99 CD1 LEU A 7 0.177 25.752 2.986 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.575 23.487 2.250 1.00 0.00 C ATOM 0 HA LEU A 7 -1.119 22.387 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.819 24.515 5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.429 23.431 3.991 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.390 24.595 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.489 26.210 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.291 26.419 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.151 25.576 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.241 23.945 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.399 23.312 1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.997 22.538 2.580 1.00 0.00 H new ATOM 112 N ILE A 8 1.717 21.352 5.973 1.00 0.00 N ATOM 113 CA ILE A 8 2.642 20.226 6.020 1.00 0.00 C ATOM 114 C ILE A 8 1.891 18.921 6.268 1.00 0.00 C ATOM 115 O ILE A 8 2.079 17.942 5.545 1.00 0.00 O ATOM 116 CB ILE A 8 3.672 20.440 7.129 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.652 21.536 6.706 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.438 19.139 7.376 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.447 22.009 7.925 1.00 0.00 C ATOM 0 H ILE A 8 1.917 22.095 6.642 1.00 0.00 H new ATOM 0 HA ILE A 8 3.151 20.162 5.058 1.00 0.00 H new ATOM 0 HB ILE A 8 3.163 20.739 8.045 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.330 21.157 5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.110 22.373 6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.172 19.293 8.167 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.740 18.357 7.676 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.948 18.838 6.461 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.145 22.790 7.623 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.762 22.405 8.675 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.001 21.170 8.346 1.00 0.00 H new ATOM 131 N THR A 9 1.044 18.913 7.292 1.00 0.00 N ATOM 132 CA THR A 9 0.274 17.721 7.621 1.00 0.00 C ATOM 133 C THR A 9 -0.600 17.307 6.442 1.00 0.00 C ATOM 134 O THR A 9 -0.667 16.130 6.090 1.00 0.00 O ATOM 135 CB THR A 9 -0.608 17.993 8.844 1.00 0.00 C ATOM 136 OG1 THR A 9 0.212 18.370 9.942 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.394 16.731 9.201 1.00 0.00 C ATOM 0 H THR A 9 0.875 19.712 7.903 1.00 0.00 H new ATOM 0 HA THR A 9 0.968 16.911 7.846 1.00 0.00 H new ATOM 0 HB THR A 9 -1.306 18.799 8.617 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.350 18.546 10.725 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.021 16.927 10.071 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.023 16.443 8.358 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.700 15.922 9.428 1.00 0.00 H new ATOM 145 N LEU A 10 -1.264 18.283 5.836 1.00 0.00 N ATOM 146 CA LEU A 10 -2.133 18.008 4.698 1.00 0.00 C ATOM 147 C LEU A 10 -1.345 17.360 3.566 1.00 0.00 C ATOM 148 O LEU A 10 -1.791 16.381 2.968 1.00 0.00 O ATOM 149 CB LEU A 10 -2.771 19.311 4.205 1.00 0.00 C ATOM 150 CG LEU A 10 -4.222 19.398 4.692 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.072 18.327 3.998 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.267 19.182 6.209 1.00 0.00 C ATOM 0 H LEU A 10 -1.219 19.264 6.110 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.915 17.319 5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.203 20.166 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.741 19.352 3.116 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.621 20.383 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.102 18.395 4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.045 18.484 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.674 17.339 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.299 19.244 6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.862 18.199 6.449 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.672 19.950 6.704 1.00 0.00 H new ATOM 164 N THR A 11 -0.171 17.908 3.280 1.00 0.00 N ATOM 165 CA THR A 11 0.668 17.371 2.220 1.00 0.00 C ATOM 166 C THR A 11 1.037 15.922 2.518 1.00 0.00 C ATOM 167 O THR A 11 0.822 15.033 1.696 1.00 0.00 O ATOM 168 CB THR A 11 1.940 18.210 2.087 1.00 0.00 C ATOM 169 OG1 THR A 11 1.589 19.551 1.776 1.00 0.00 O ATOM 170 CG2 THR A 11 2.820 17.638 0.972 1.00 0.00 C ATOM 0 H THR A 11 0.218 18.717 3.763 1.00 0.00 H new ATOM 0 HA THR A 11 0.112 17.408 1.283 1.00 0.00 H new ATOM 0 HB THR A 11 2.491 18.186 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.195 19.978 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.726 18.238 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.089 16.609 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.273 17.659 0.030 1.00 0.00 H new ATOM 178 N VAL A 12 1.592 15.691 3.702 1.00 0.00 N ATOM 179 CA VAL A 12 1.985 14.347 4.098 1.00 0.00 C ATOM 180 C VAL A 12 0.774 13.420 4.121 1.00 0.00 C ATOM 181 O VAL A 12 0.895 12.217 3.932 1.00 0.00 O ATOM 182 CB VAL A 12 2.630 14.377 5.487 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.924 12.949 5.951 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.937 15.171 5.429 1.00 0.00 C ATOM 0 H VAL A 12 1.778 16.412 4.399 1.00 0.00 H new ATOM 0 HA VAL A 12 2.705 13.972 3.371 1.00 0.00 H new ATOM 0 HB VAL A 12 1.945 14.852 6.189 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.383 12.975 6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.994 12.383 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.605 12.471 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.395 15.191 6.418 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.619 14.697 4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.729 16.191 5.104 1.00 0.00 H new ATOM 194 N GLY A 13 -0.397 13.991 4.347 1.00 0.00 N ATOM 195 CA GLY A 13 -1.621 13.204 4.396 1.00 0.00 C ATOM 196 C GLY A 13 -2.004 12.692 3.015 1.00 0.00 C ATOM 197 O GLY A 13 -2.266 11.504 2.830 1.00 0.00 O ATOM 0 H GLY A 13 -0.528 14.991 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.487 12.361 5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.431 13.812 4.799 1.00 0.00 H new ATOM 201 N PHE A 14 -2.026 13.601 2.053 1.00 0.00 N ATOM 202 CA PHE A 14 -2.374 13.248 0.684 1.00 0.00 C ATOM 203 C PHE A 14 -1.315 12.331 0.098 1.00 0.00 C ATOM 204 O PHE A 14 -1.613 11.469 -0.728 1.00 0.00 O ATOM 205 CB PHE A 14 -2.493 14.511 -0.177 1.00 0.00 C ATOM 206 CG PHE A 14 -2.778 14.119 -1.608 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.057 13.679 -1.972 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.764 14.193 -2.569 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.320 13.314 -3.298 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.027 13.830 -3.894 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.305 13.389 -4.260 1.00 0.00 C ATOM 0 H PHE A 14 -1.808 14.587 2.194 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.334 12.731 0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.291 15.149 0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.570 15.089 -0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.840 13.621 -1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.777 14.531 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.306 12.974 -3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.244 13.890 -4.635 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.507 13.107 -5.283 1.00 0.00 H new ATOM 221 N GLY A 15 -0.078 12.522 0.541 1.00 0.00 N ATOM 222 CA GLY A 15 1.026 11.705 0.052 1.00 0.00 C ATOM 223 C GLY A 15 0.973 10.308 0.655 1.00 0.00 C ATOM 224 O GLY A 15 1.253 9.320 -0.021 1.00 0.00 O ATOM 0 H GLY A 15 0.184 13.227 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.982 11.639 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.975 12.179 0.304 1.00 0.00 H new ATOM 228 N ILE A 16 0.607 10.235 1.928 1.00 0.00 N ATOM 229 CA ILE A 16 0.521 8.947 2.609 1.00 0.00 C ATOM 230 C ILE A 16 -0.567 8.085 1.988 1.00 0.00 C ATOM 231 O ILE A 16 -0.410 6.874 1.838 1.00 0.00 O ATOM 232 CB ILE A 16 0.230 9.156 4.096 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.493 9.691 4.788 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.208 7.831 4.733 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.348 8.529 5.279 1.00 0.00 C ATOM 0 H ILE A 16 0.367 11.041 2.505 1.00 0.00 H new ATOM 0 HA ILE A 16 1.478 8.436 2.499 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.577 9.880 4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.065 10.307 4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.216 10.330 5.627 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.414 7.987 5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.109 7.470 4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.587 7.094 4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.242 8.916 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.776 7.931 5.988 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.639 7.908 4.432 1.00 0.00 H new ATOM 247 N LEU A 17 -1.663 8.722 1.628 1.00 0.00 N ATOM 248 CA LEU A 17 -2.784 8.007 1.018 1.00 0.00 C ATOM 249 C LEU A 17 -2.407 7.502 -0.369 1.00 0.00 C ATOM 250 O LEU A 17 -2.611 6.331 -0.689 1.00 0.00 O ATOM 251 CB LEU A 17 -4.004 8.926 0.911 1.00 0.00 C ATOM 252 CG LEU A 17 -5.185 8.307 1.667 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.375 9.269 1.639 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.587 6.988 0.998 1.00 0.00 C ATOM 0 H LEU A 17 -1.809 9.725 1.743 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.028 7.155 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.770 9.907 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.268 9.075 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.892 8.120 2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.213 8.827 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.094 10.209 2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.666 9.458 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.427 6.548 1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.877 7.178 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.743 6.298 1.017 1.00 0.00 H new ATOM 266 N ILE A 18 -1.861 8.389 -1.189 1.00 0.00 N ATOM 267 CA ILE A 18 -1.465 8.016 -2.541 1.00 0.00 C ATOM 268 C ILE A 18 -0.507 6.832 -2.512 1.00 0.00 C ATOM 269 O ILE A 18 -0.615 5.913 -3.322 1.00 0.00 O ATOM 270 CB ILE A 18 -0.793 9.203 -3.237 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.819 10.329 -3.433 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.236 8.761 -4.594 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.566 10.147 -4.759 1.00 0.00 C ATOM 0 H ILE A 18 -1.683 9.363 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.360 7.731 -3.094 1.00 0.00 H new ATOM 0 HB ILE A 18 0.028 9.568 -2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.529 10.331 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.315 11.295 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.241 9.609 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.497 7.968 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.049 8.391 -5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.289 10.953 -4.883 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.854 10.169 -5.584 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.087 9.190 -4.755 1.00 0.00 H new ATOM 285 N PHE A 19 0.429 6.859 -1.569 1.00 0.00 N ATOM 286 CA PHE A 19 1.400 5.781 -1.444 1.00 0.00 C ATOM 287 C PHE A 19 0.709 4.482 -1.047 1.00 0.00 C ATOM 288 O PHE A 19 0.994 3.418 -1.600 1.00 0.00 O ATOM 289 CB PHE A 19 2.450 6.147 -0.393 1.00 0.00 C ATOM 290 CG PHE A 19 3.673 6.710 -1.078 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.530 7.663 -2.094 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.948 6.279 -0.696 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.664 8.184 -2.729 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.081 6.799 -1.330 1.00 0.00 C ATOM 295 CZ PHE A 19 5.939 7.752 -2.347 1.00 0.00 C ATOM 0 H PHE A 19 0.535 7.609 -0.886 1.00 0.00 H new ATOM 0 HA PHE A 19 1.886 5.639 -2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.042 6.878 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.719 5.266 0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.545 7.996 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.057 5.545 0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.555 8.919 -3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.065 6.466 -1.036 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.814 8.153 -2.836 1.00 0.00 H new ATOM 305 N SER A 20 -0.199 4.572 -0.083 1.00 0.00 N ATOM 306 CA SER A 20 -0.920 3.395 0.378 1.00 0.00 C ATOM 307 C SER A 20 -1.793 2.823 -0.732 1.00 0.00 C ATOM 308 O SER A 20 -1.933 1.606 -0.857 1.00 0.00 O ATOM 309 CB SER A 20 -1.790 3.752 1.584 1.00 0.00 C ATOM 310 OG SER A 20 -1.940 2.607 2.413 1.00 0.00 O ATOM 0 H SER A 20 -0.451 5.440 0.390 1.00 0.00 H new ATOM 0 HA SER A 20 -0.189 2.641 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.333 4.566 2.148 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.766 4.104 1.251 1.00 0.00 H new ATOM 0 HG SER A 20 -2.496 2.834 3.187 1.00 0.00 H new ATOM 316 N LEU A 21 -2.382 3.703 -1.538 1.00 0.00 N ATOM 317 CA LEU A 21 -3.234 3.266 -2.623 1.00 0.00 C ATOM 318 C LEU A 21 -2.432 2.474 -3.648 1.00 0.00 C ATOM 319 O LEU A 21 -2.909 1.477 -4.189 1.00 0.00 O ATOM 320 CB LEU A 21 -3.860 4.493 -3.294 1.00 0.00 C ATOM 321 CG LEU A 21 -4.777 4.048 -4.432 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.906 3.179 -3.880 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.370 5.273 -5.126 1.00 0.00 C ATOM 0 H LEU A 21 -2.282 4.715 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.016 2.621 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.426 5.070 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.078 5.147 -3.679 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.196 3.470 -5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.556 2.865 -4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.484 2.300 -3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.485 3.752 -3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.023 4.951 -5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.945 5.856 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.565 5.887 -5.530 1.00 0.00 H new ATOM 335 N ILE A 22 -1.218 2.933 -3.921 1.00 0.00 N ATOM 336 CA ILE A 22 -0.368 2.263 -4.901 1.00 0.00 C ATOM 337 C ILE A 22 0.066 0.893 -4.396 1.00 0.00 C ATOM 338 O ILE A 22 0.263 -0.034 -5.181 1.00 0.00 O ATOM 339 CB ILE A 22 0.865 3.117 -5.198 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.443 4.374 -5.964 1.00 0.00 C ATOM 341 CG2 ILE A 22 1.852 2.314 -6.048 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.604 5.371 -5.991 1.00 0.00 C ATOM 0 H ILE A 22 -0.802 3.756 -3.485 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.944 2.129 -5.816 1.00 0.00 H new ATOM 0 HB ILE A 22 1.341 3.403 -4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.151 4.112 -6.981 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.428 4.827 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.730 2.924 -6.259 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.154 1.418 -5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.376 2.027 -6.986 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.303 6.265 -6.536 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.875 5.642 -4.971 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.463 4.916 -6.485 1.00 0.00 H new ATOM 354 N VAL A 23 0.211 0.774 -3.083 1.00 0.00 N ATOM 355 CA VAL A 23 0.624 -0.488 -2.481 1.00 0.00 C ATOM 356 C VAL A 23 -0.509 -1.506 -2.537 1.00 0.00 C ATOM 357 O VAL A 23 -0.303 -2.658 -2.921 1.00 0.00 O ATOM 358 CB VAL A 23 1.035 -0.258 -1.026 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.486 -1.581 -0.407 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.190 0.745 -0.975 1.00 0.00 C ATOM 0 H VAL A 23 0.050 1.530 -2.418 1.00 0.00 H new ATOM 0 HA VAL A 23 1.473 -0.878 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 23 0.185 0.134 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.779 -1.416 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.666 -2.298 -0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.336 -1.973 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.484 0.910 0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.039 0.351 -1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.871 1.689 -1.416 1.00 0.00 H new ATOM 370 N THR A 24 -1.706 -1.073 -2.154 1.00 0.00 N ATOM 371 CA THR A 24 -2.866 -1.956 -2.163 1.00 0.00 C ATOM 372 C THR A 24 -3.207 -2.380 -3.588 1.00 0.00 C ATOM 373 O THR A 24 -3.703 -3.482 -3.818 1.00 0.00 O ATOM 374 CB THR A 24 -4.069 -1.250 -1.535 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.760 -0.900 -0.193 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.280 -2.183 -1.555 1.00 0.00 C ATOM 0 H THR A 24 -1.897 -0.123 -1.836 1.00 0.00 H new ATOM 0 HA THR A 24 -2.625 -2.845 -1.580 1.00 0.00 H new ATOM 0 HB THR A 24 -4.300 -0.349 -2.103 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.189 -0.104 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.136 -1.678 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.515 -2.452 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.053 -3.085 -0.987 1.00 0.00 H new ATOM 384 N TYR A 25 -2.938 -1.495 -4.542 1.00 0.00 N ATOM 385 CA TYR A 25 -3.221 -1.786 -5.943 1.00 0.00 C ATOM 386 C TYR A 25 -2.287 -2.870 -6.471 1.00 0.00 C ATOM 387 O TYR A 25 -2.729 -3.850 -7.068 1.00 0.00 O ATOM 388 CB TYR A 25 -3.058 -0.519 -6.782 1.00 0.00 C ATOM 389 CG TYR A 25 -3.442 -0.807 -8.214 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.783 -1.034 -8.546 1.00 0.00 C ATOM 391 CD2 TYR A 25 -2.459 -0.847 -9.210 1.00 0.00 C ATOM 392 CE1 TYR A 25 -5.141 -1.303 -9.872 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.816 -1.116 -10.536 1.00 0.00 C ATOM 394 CZ TYR A 25 -4.157 -1.344 -10.867 1.00 0.00 C ATOM 395 OH TYR A 25 -4.509 -1.609 -12.175 1.00 0.00 O ATOM 0 H TYR A 25 -2.527 -0.577 -4.373 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.248 -2.143 -6.017 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.684 0.278 -6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.027 -0.169 -6.735 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.542 -1.002 -7.778 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.425 -0.670 -8.955 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.176 -1.479 -10.127 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.057 -1.148 -11.304 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.707 -1.600 -12.738 1.00 0.00 H new ATOM 405 N CYS A 26 -0.989 -2.682 -6.252 1.00 0.00 N ATOM 406 CA CYS A 26 -0.004 -3.650 -6.716 1.00 0.00 C ATOM 407 C CYS A 26 -0.302 -5.031 -6.142 1.00 0.00 C ATOM 408 O CYS A 26 -0.067 -6.048 -6.793 1.00 0.00 O ATOM 409 CB CYS A 26 1.397 -3.207 -6.293 1.00 0.00 C ATOM 410 SG CYS A 26 1.736 -1.565 -6.973 1.00 0.00 S ATOM 0 H CYS A 26 -0.599 -1.877 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.054 -3.704 -7.803 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.471 -3.185 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.140 -3.921 -6.649 1.00 0.00 H new ATOM 0 HG CYS A 26 1.138 -0.664 -6.251 1.00 0.00 H new ATOM 416 N ILE A 27 -0.823 -5.061 -4.920 1.00 0.00 N ATOM 417 CA ILE A 27 -1.150 -6.326 -4.273 1.00 0.00 C ATOM 418 C ILE A 27 -2.348 -6.979 -4.956 1.00 0.00 C ATOM 419 O ILE A 27 -2.346 -8.179 -5.222 1.00 0.00 O ATOM 420 CB ILE A 27 -1.461 -6.092 -2.795 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.166 -5.749 -2.051 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.073 -7.356 -2.188 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.502 -5.133 -0.693 1.00 0.00 C ATOM 0 H ILE A 27 -1.026 -4.232 -4.362 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.291 -6.992 -4.358 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.168 -5.268 -2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.436 -6.647 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.430 -5.052 -2.640 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.293 -7.184 -1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.994 -7.603 -2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.368 -8.182 -2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.420 -4.890 -0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.086 -4.225 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.080 -5.845 -0.104 1.00 0.00 H new