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 180:sc= 0 USER MOD Single : A 20 SER OG : rot -58:sc= -0.374! USER MOD Single : A 24 THR OG1 : rot 77:sc= 0.00308 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 72:sc= 0.97 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.276 22.861 6.315 1.00 0.00 N ATOM 94 CA LEU A 7 -0.891 22.572 4.938 1.00 0.00 C ATOM 95 C LEU A 7 0.188 21.496 4.897 1.00 0.00 C ATOM 96 O LEU A 7 0.078 20.521 4.152 1.00 0.00 O ATOM 97 CB LEU A 7 -0.371 23.840 4.259 1.00 0.00 C ATOM 98 CG LEU A 7 -1.282 24.203 3.083 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.684 24.534 3.599 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.708 25.419 2.353 1.00 0.00 C ATOM 0 HA LEU A 7 -1.772 22.211 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.340 24.661 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.649 23.684 3.908 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.341 23.358 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.329 24.792 2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.094 23.668 4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.629 25.378 4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.355 25.679 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.649 26.262 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.289 25.183 1.982 1.00 0.00 H new ATOM 112 N ILE A 8 1.231 21.681 5.701 1.00 0.00 N ATOM 113 CA ILE A 8 2.327 20.719 5.748 1.00 0.00 C ATOM 114 C ILE A 8 1.803 19.324 6.069 1.00 0.00 C ATOM 115 O ILE A 8 2.185 18.344 5.428 1.00 0.00 O ATOM 116 CB ILE A 8 3.344 21.139 6.811 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.102 22.380 6.330 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.335 20.000 7.049 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.824 23.027 7.512 1.00 0.00 C ATOM 0 H ILE A 8 1.340 22.481 6.324 1.00 0.00 H new ATOM 0 HA ILE A 8 2.809 20.698 4.770 1.00 0.00 H new ATOM 0 HB ILE A 8 2.823 21.367 7.741 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.821 22.104 5.558 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.409 23.091 5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.059 20.300 7.806 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.798 19.116 7.391 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.856 19.771 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.363 23.910 7.170 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.095 23.318 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.529 22.315 7.942 1.00 0.00 H new ATOM 131 N THR A 9 0.927 19.244 7.064 1.00 0.00 N ATOM 132 CA THR A 9 0.354 17.965 7.464 1.00 0.00 C ATOM 133 C THR A 9 -0.481 17.379 6.331 1.00 0.00 C ATOM 134 O THR A 9 -0.401 16.186 6.040 1.00 0.00 O ATOM 135 CB THR A 9 -0.522 18.146 8.706 1.00 0.00 C ATOM 136 OG1 THR A 9 0.291 18.545 9.802 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.221 16.828 9.041 1.00 0.00 C ATOM 0 H THR A 9 0.600 20.044 7.605 1.00 0.00 H new ATOM 0 HA THR A 9 1.169 17.279 7.695 1.00 0.00 H new ATOM 0 HB THR A 9 -1.273 18.911 8.511 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.268 18.663 10.598 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.844 16.961 9.926 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.845 16.523 8.201 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.474 16.059 9.236 1.00 0.00 H new ATOM 145 N LEU A 10 -1.279 18.226 5.692 1.00 0.00 N ATOM 146 CA LEU A 10 -2.125 17.776 4.593 1.00 0.00 C ATOM 147 C LEU A 10 -1.278 17.140 3.493 1.00 0.00 C ATOM 148 O LEU A 10 -1.595 16.058 3.002 1.00 0.00 O ATOM 149 CB LEU A 10 -2.906 18.960 4.016 1.00 0.00 C ATOM 150 CG LEU A 10 -4.407 18.736 4.213 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.731 18.747 5.707 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.184 19.855 3.517 1.00 0.00 C ATOM 0 H LEU A 10 -1.358 19.219 5.913 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.823 17.032 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.599 19.884 4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.682 19.073 2.955 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.691 17.774 3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.800 18.588 5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.176 17.952 6.205 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.448 19.709 6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.253 19.697 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.900 20.816 3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.953 19.851 2.452 1.00 0.00 H new ATOM 164 N THR A 11 -0.204 17.820 3.111 1.00 0.00 N ATOM 165 CA THR A 11 0.676 17.309 2.069 1.00 0.00 C ATOM 166 C THR A 11 1.227 15.940 2.454 1.00 0.00 C ATOM 167 O THR A 11 1.165 14.992 1.673 1.00 0.00 O ATOM 168 CB THR A 11 1.836 18.282 1.840 1.00 0.00 C ATOM 169 OG1 THR A 11 1.343 19.466 1.227 1.00 0.00 O ATOM 170 CG2 THR A 11 2.884 17.634 0.933 1.00 0.00 C ATOM 0 H THR A 11 0.077 18.719 3.503 1.00 0.00 H new ATOM 0 HA THR A 11 0.098 17.209 1.150 1.00 0.00 H new ATOM 0 HB THR A 11 2.295 18.529 2.797 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.083 20.091 1.081 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.707 18.330 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.262 16.727 1.404 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.430 17.383 -0.026 1.00 0.00 H new ATOM 178 N VAL A 12 1.770 15.845 3.661 1.00 0.00 N ATOM 179 CA VAL A 12 2.338 14.588 4.139 1.00 0.00 C ATOM 180 C VAL A 12 1.277 13.490 4.197 1.00 0.00 C ATOM 181 O VAL A 12 1.573 12.314 3.997 1.00 0.00 O ATOM 182 CB VAL A 12 2.933 14.788 5.534 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.313 13.430 6.126 1.00 0.00 C ATOM 184 CG2 VAL A 12 4.179 15.668 5.439 1.00 0.00 C ATOM 0 H VAL A 12 1.830 16.617 4.324 1.00 0.00 H new ATOM 0 HA VAL A 12 3.117 14.282 3.441 1.00 0.00 H new ATOM 0 HB VAL A 12 2.196 15.272 6.175 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.737 13.572 7.120 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.425 12.803 6.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.049 12.946 5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.601 15.809 6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.916 15.186 4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.909 16.637 5.019 1.00 0.00 H new ATOM 194 N GLY A 13 0.043 13.888 4.474 1.00 0.00 N ATOM 195 CA GLY A 13 -1.063 12.943 4.573 1.00 0.00 C ATOM 196 C GLY A 13 -1.467 12.425 3.202 1.00 0.00 C ATOM 197 O GLY A 13 -1.750 11.240 3.026 1.00 0.00 O ATOM 0 H GLY A 13 -0.219 14.861 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.775 12.107 5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.917 13.426 5.048 1.00 0.00 H new ATOM 201 N PHE A 14 -1.485 13.326 2.234 1.00 0.00 N ATOM 202 CA PHE A 14 -1.851 12.969 0.875 1.00 0.00 C ATOM 203 C PHE A 14 -0.737 12.158 0.240 1.00 0.00 C ATOM 204 O PHE A 14 -0.982 11.290 -0.596 1.00 0.00 O ATOM 205 CB PHE A 14 -2.111 14.231 0.044 1.00 0.00 C ATOM 206 CG PHE A 14 -2.539 13.836 -1.353 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.754 13.168 -1.546 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.721 14.132 -2.450 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.151 12.796 -2.836 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.118 13.761 -3.739 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.333 13.092 -3.932 1.00 0.00 C ATOM 0 H PHE A 14 -1.250 14.310 2.365 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.763 12.372 0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.885 14.837 0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.210 14.843 0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.385 12.940 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.783 14.647 -2.301 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.088 12.281 -2.985 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.488 13.990 -4.585 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.639 12.804 -4.927 1.00 0.00 H new ATOM 221 N GLY A 15 0.491 12.445 0.651 1.00 0.00 N ATOM 222 CA GLY A 15 1.641 11.735 0.114 1.00 0.00 C ATOM 223 C GLY A 15 1.680 10.305 0.627 1.00 0.00 C ATOM 224 O GLY A 15 2.063 9.382 -0.095 1.00 0.00 O ATOM 0 H GLY A 15 0.714 13.157 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.598 11.734 -0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.558 12.253 0.396 1.00 0.00 H new ATOM 228 N ILE A 16 1.280 10.125 1.877 1.00 0.00 N ATOM 229 CA ILE A 16 1.279 8.793 2.467 1.00 0.00 C ATOM 230 C ILE A 16 0.187 7.940 1.842 1.00 0.00 C ATOM 231 O ILE A 16 0.360 6.737 1.642 1.00 0.00 O ATOM 232 CB ILE A 16 1.061 8.889 3.975 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.309 9.486 4.624 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.807 7.493 4.551 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.935 10.106 5.970 1.00 0.00 C ATOM 0 H ILE A 16 0.957 10.870 2.494 1.00 0.00 H new ATOM 0 HA ILE A 16 2.245 8.326 2.274 1.00 0.00 H new ATOM 0 HB ILE A 16 0.198 9.524 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.064 8.713 4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.745 10.242 3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.652 7.566 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.080 7.063 4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.668 6.855 4.351 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.824 10.532 6.434 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.195 10.891 5.816 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.519 9.338 6.621 1.00 0.00 H new ATOM 247 N LEU A 17 -0.937 8.573 1.531 1.00 0.00 N ATOM 248 CA LEU A 17 -2.058 7.863 0.924 1.00 0.00 C ATOM 249 C LEU A 17 -1.684 7.355 -0.463 1.00 0.00 C ATOM 250 O LEU A 17 -2.016 6.228 -0.832 1.00 0.00 O ATOM 251 CB LEU A 17 -3.275 8.788 0.825 1.00 0.00 C ATOM 252 CG LEU A 17 -4.338 8.356 1.839 1.00 0.00 C ATOM 253 CD1 LEU A 17 -3.746 8.400 3.248 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.535 9.310 1.761 1.00 0.00 C ATOM 0 H LEU A 17 -1.097 9.568 1.687 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.305 7.009 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.976 9.819 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.687 8.756 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.665 7.341 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.502 8.093 3.970 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.893 7.724 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.420 9.415 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.292 9.003 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.207 10.324 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.958 9.282 0.757 1.00 0.00 H new ATOM 266 N ILE A 18 -0.987 8.188 -1.224 1.00 0.00 N ATOM 267 CA ILE A 18 -0.570 7.807 -2.565 1.00 0.00 C ATOM 268 C ILE A 18 0.370 6.608 -2.509 1.00 0.00 C ATOM 269 O ILE A 18 0.271 5.689 -3.321 1.00 0.00 O ATOM 270 CB ILE A 18 0.139 8.981 -3.239 1.00 0.00 C ATOM 271 CG1 ILE A 18 -0.880 10.078 -3.553 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.792 8.508 -4.539 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.143 11.373 -3.904 1.00 0.00 C ATOM 0 H ILE A 18 -0.701 9.124 -0.938 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.455 7.536 -3.141 1.00 0.00 H new ATOM 0 HB ILE A 18 0.905 9.374 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.516 9.772 -4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.533 10.239 -2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.297 9.346 -5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.518 7.725 -4.318 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.027 8.115 -5.208 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.868 12.155 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.474 11.681 -3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.491 11.206 -4.775 1.00 0.00 H new ATOM 285 N PHE A 19 1.278 6.624 -1.539 1.00 0.00 N ATOM 286 CA PHE A 19 2.230 5.530 -1.383 1.00 0.00 C ATOM 287 C PHE A 19 1.499 4.230 -1.072 1.00 0.00 C ATOM 288 O PHE A 19 1.807 3.179 -1.635 1.00 0.00 O ATOM 289 CB PHE A 19 3.218 5.850 -0.258 1.00 0.00 C ATOM 290 CG PHE A 19 4.447 4.981 -0.401 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.307 5.163 -1.491 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.725 3.996 0.552 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.447 4.360 -1.624 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.864 3.193 0.420 1.00 0.00 C ATOM 295 CZ PHE A 19 6.725 3.376 -0.669 1.00 0.00 C ATOM 0 H PHE A 19 1.375 7.374 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 19 2.778 5.411 -2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.498 6.903 -0.295 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.749 5.678 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.091 5.922 -2.229 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.060 3.855 1.391 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.111 4.500 -2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.078 2.433 1.157 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.604 2.757 -0.772 1.00 0.00 H new ATOM 305 N SER A 20 0.526 4.306 -0.172 1.00 0.00 N ATOM 306 CA SER A 20 -0.239 3.125 0.202 1.00 0.00 C ATOM 307 C SER A 20 -1.077 2.626 -0.970 1.00 0.00 C ATOM 308 O SER A 20 -1.169 1.423 -1.203 1.00 0.00 O ATOM 309 CB SER A 20 -1.148 3.439 1.389 1.00 0.00 C ATOM 310 OG SER A 20 -0.984 4.801 1.759 1.00 0.00 O ATOM 0 H SER A 20 0.251 5.163 0.307 1.00 0.00 H new ATOM 0 HA SER A 20 0.464 2.342 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.188 3.244 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.904 2.790 2.230 1.00 0.00 H new ATOM 0 HG SER A 20 -0.043 4.971 1.974 1.00 0.00 H new ATOM 316 N LEU A 21 -1.684 3.554 -1.704 1.00 0.00 N ATOM 317 CA LEU A 21 -2.502 3.193 -2.843 1.00 0.00 C ATOM 318 C LEU A 21 -1.692 2.382 -3.848 1.00 0.00 C ATOM 319 O LEU A 21 -2.189 1.417 -4.428 1.00 0.00 O ATOM 320 CB LEU A 21 -3.022 4.467 -3.503 1.00 0.00 C ATOM 321 CG LEU A 21 -3.923 4.097 -4.673 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.290 4.753 -4.496 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.291 4.575 -5.981 1.00 0.00 C ATOM 0 H LEU A 21 -1.622 4.556 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.339 2.582 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.575 5.066 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.188 5.077 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.043 3.014 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.933 4.486 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.743 4.406 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.172 5.836 -4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.938 4.309 -6.817 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.165 5.657 -5.950 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.318 4.100 -6.110 1.00 0.00 H new ATOM 335 N ILE A 22 -0.443 2.780 -4.052 1.00 0.00 N ATOM 336 CA ILE A 22 0.419 2.081 -4.997 1.00 0.00 C ATOM 337 C ILE A 22 0.786 0.699 -4.470 1.00 0.00 C ATOM 338 O ILE A 22 0.927 -0.251 -5.238 1.00 0.00 O ATOM 339 CB ILE A 22 1.692 2.894 -5.248 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.324 4.206 -5.942 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.646 2.098 -6.144 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.373 5.271 -5.618 1.00 0.00 C ATOM 0 H ILE A 22 -0.008 3.574 -3.582 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.124 1.964 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 22 2.181 3.104 -4.296 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.266 4.055 -7.020 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.340 4.539 -5.613 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.551 2.680 -6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.908 1.160 -5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.159 1.887 -7.096 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.108 6.205 -6.114 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.409 5.430 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.350 4.938 -5.969 1.00 0.00 H new ATOM 354 N VAL A 23 0.941 0.597 -3.157 1.00 0.00 N ATOM 355 CA VAL A 23 1.298 -0.672 -2.535 1.00 0.00 C ATOM 356 C VAL A 23 0.125 -1.646 -2.599 1.00 0.00 C ATOM 357 O VAL A 23 0.277 -2.789 -3.027 1.00 0.00 O ATOM 358 CB VAL A 23 1.698 -0.444 -1.073 1.00 0.00 C ATOM 359 CG1 VAL A 23 2.108 -1.773 -0.438 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.878 0.532 -1.004 1.00 0.00 C ATOM 0 H VAL A 23 0.826 1.373 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 23 2.141 -1.099 -3.078 1.00 0.00 H new ATOM 0 HB VAL A 23 0.848 -0.027 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.392 -1.607 0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.271 -2.469 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.954 -2.191 -0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.158 0.691 0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.726 0.117 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.590 1.483 -1.451 1.00 0.00 H new ATOM 370 N THR A 24 -1.046 -1.185 -2.175 1.00 0.00 N ATOM 371 CA THR A 24 -2.233 -2.026 -2.191 1.00 0.00 C ATOM 372 C THR A 24 -2.594 -2.419 -3.619 1.00 0.00 C ATOM 373 O THR A 24 -3.070 -3.525 -3.868 1.00 0.00 O ATOM 374 CB THR A 24 -3.409 -1.283 -1.550 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.104 -1.004 -0.191 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.667 -2.149 -1.626 1.00 0.00 C ATOM 0 H THR A 24 -1.197 -0.241 -1.819 1.00 0.00 H new ATOM 0 HA THR A 24 -2.021 -2.931 -1.621 1.00 0.00 H new ATOM 0 HB THR A 24 -3.584 -0.349 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.480 -0.250 -0.144 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.502 -1.618 -1.169 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.899 -2.362 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.497 -3.085 -1.094 1.00 0.00 H new ATOM 384 N TYR A 25 -2.360 -1.504 -4.551 1.00 0.00 N ATOM 385 CA TYR A 25 -2.663 -1.762 -5.952 1.00 0.00 C ATOM 386 C TYR A 25 -1.813 -2.911 -6.479 1.00 0.00 C ATOM 387 O TYR A 25 -2.326 -3.839 -7.106 1.00 0.00 O ATOM 388 CB TYR A 25 -2.404 -0.503 -6.784 1.00 0.00 C ATOM 389 CG TYR A 25 -2.735 -0.776 -8.231 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.067 -0.962 -8.621 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.711 -0.845 -9.184 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.375 -1.217 -9.963 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.020 -1.100 -10.526 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.351 -1.286 -10.915 1.00 0.00 C ATOM 395 OH TYR A 25 -3.654 -1.537 -12.238 1.00 0.00 O ATOM 0 H TYR A 25 -1.964 -0.583 -4.364 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.714 -2.038 -6.034 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.010 0.323 -6.411 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.361 -0.201 -6.690 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.857 -0.909 -7.887 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.683 -0.702 -8.884 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.402 -1.360 -10.264 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.230 -1.153 -11.261 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.828 -1.551 -12.766 1.00 0.00 H new ATOM 405 N CYS A 26 -0.512 -2.840 -6.216 1.00 0.00 N ATOM 406 CA CYS A 26 0.403 -3.879 -6.664 1.00 0.00 C ATOM 407 C CYS A 26 -0.014 -5.231 -6.096 1.00 0.00 C ATOM 408 O CYS A 26 0.107 -6.261 -6.761 1.00 0.00 O ATOM 409 CB CYS A 26 1.826 -3.552 -6.210 1.00 0.00 C ATOM 410 SG CYS A 26 2.325 -1.952 -6.893 1.00 0.00 S ATOM 0 H CYS A 26 -0.072 -2.079 -5.699 1.00 0.00 H new ATOM 0 HA CYS A 26 0.371 -3.925 -7.753 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.875 -3.526 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.513 -4.331 -6.541 1.00 0.00 H new ATOM 0 HG CYS A 26 1.684 -1.000 -6.281 1.00 0.00 H new ATOM 416 N ILE A 27 -0.506 -5.222 -4.861 1.00 0.00 N ATOM 417 CA ILE A 27 -0.935 -6.459 -4.217 1.00 0.00 C ATOM 418 C ILE A 27 -2.207 -6.990 -4.869 1.00 0.00 C ATOM 419 O ILE A 27 -2.334 -8.188 -5.118 1.00 0.00 O ATOM 420 CB ILE A 27 -1.182 -6.219 -2.725 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.138 -5.843 -2.047 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.735 -7.496 -2.090 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.134 -5.321 -0.634 1.00 0.00 C ATOM 0 H ILE A 27 -0.617 -4.383 -4.292 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.144 -7.199 -4.336 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.901 -5.409 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.795 -6.712 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.654 -5.082 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.911 -7.327 -1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.673 -7.767 -2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.015 -8.305 -2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.809 -5.055 -0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.774 -4.440 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.631 -6.095 -0.049 1.00 0.00 H new