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 79:sc= 0.805 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.409 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 88:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.170 23.094 6.378 1.00 0.00 N ATOM 94 CA LEU A 7 -1.063 22.710 4.976 1.00 0.00 C ATOM 95 C LEU A 7 -0.035 21.597 4.806 1.00 0.00 C ATOM 96 O LEU A 7 -0.238 20.664 4.030 1.00 0.00 O ATOM 97 CB LEU A 7 -0.658 23.919 4.131 1.00 0.00 C ATOM 98 CG LEU A 7 -0.993 23.651 2.662 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.372 24.229 2.335 1.00 0.00 C ATOM 100 CD2 LEU A 7 0.059 24.315 1.771 1.00 0.00 C ATOM 0 HA LEU A 7 -2.035 22.347 4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.182 24.810 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.409 24.113 4.242 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.999 22.576 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.608 24.037 1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.123 23.758 2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.368 25.304 2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.178 24.125 0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.064 25.390 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.042 23.904 2.001 1.00 0.00 H new ATOM 112 N ILE A 8 1.071 21.705 5.536 1.00 0.00 N ATOM 113 CA ILE A 8 2.127 20.704 5.459 1.00 0.00 C ATOM 114 C ILE A 8 1.612 19.346 5.927 1.00 0.00 C ATOM 115 O ILE A 8 1.846 18.326 5.279 1.00 0.00 O ATOM 116 CB ILE A 8 3.311 21.126 6.327 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.027 22.311 5.669 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.288 19.957 6.465 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.936 22.997 6.692 1.00 0.00 C ATOM 0 H ILE A 8 1.258 22.471 6.183 1.00 0.00 H new ATOM 0 HA ILE A 8 2.448 20.622 4.421 1.00 0.00 H new ATOM 0 HB ILE A 8 2.951 21.417 7.314 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.615 21.966 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.296 23.022 5.283 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.132 20.260 7.085 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.781 19.112 6.930 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.648 19.665 5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.443 23.839 6.221 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.336 23.356 7.528 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.676 22.285 7.056 1.00 0.00 H new ATOM 131 N THR A 9 0.910 19.343 7.057 1.00 0.00 N ATOM 132 CA THR A 9 0.366 18.106 7.603 1.00 0.00 C ATOM 133 C THR A 9 -0.547 17.432 6.585 1.00 0.00 C ATOM 134 O THR A 9 -0.438 16.231 6.336 1.00 0.00 O ATOM 135 CB THR A 9 -0.422 18.401 8.882 1.00 0.00 C ATOM 136 OG1 THR A 9 0.423 19.058 9.817 1.00 0.00 O ATOM 137 CG2 THR A 9 -0.932 17.091 9.486 1.00 0.00 C ATOM 0 H THR A 9 0.706 20.177 7.608 1.00 0.00 H new ATOM 0 HA THR A 9 1.194 17.436 7.834 1.00 0.00 H new ATOM 0 HB THR A 9 -1.271 19.043 8.644 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.081 19.249 10.636 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.493 17.304 10.396 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.581 16.588 8.769 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.086 16.446 9.723 1.00 0.00 H new ATOM 145 N LEU A 10 -1.447 18.210 5.997 1.00 0.00 N ATOM 146 CA LEU A 10 -2.374 17.673 5.008 1.00 0.00 C ATOM 147 C LEU A 10 -1.613 17.013 3.863 1.00 0.00 C ATOM 148 O LEU A 10 -1.929 15.895 3.458 1.00 0.00 O ATOM 149 CB LEU A 10 -3.253 18.796 4.456 1.00 0.00 C ATOM 150 CG LEU A 10 -4.715 18.533 4.825 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.580 19.718 4.386 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.201 17.262 4.120 1.00 0.00 C ATOM 0 H LEU A 10 -1.555 19.207 6.185 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.000 16.924 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.932 19.755 4.862 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.146 18.856 3.373 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.795 18.406 5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.620 19.527 4.650 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.238 20.623 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.498 19.848 3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.242 17.075 4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.117 17.390 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.590 16.416 4.434 1.00 0.00 H new ATOM 164 N THR A 11 -0.610 17.713 3.347 1.00 0.00 N ATOM 165 CA THR A 11 0.188 17.186 2.247 1.00 0.00 C ATOM 166 C THR A 11 0.801 15.845 2.632 1.00 0.00 C ATOM 167 O THR A 11 0.723 14.881 1.879 1.00 0.00 O ATOM 168 CB THR A 11 1.301 18.173 1.889 1.00 0.00 C ATOM 169 OG1 THR A 11 0.734 19.449 1.631 1.00 0.00 O ATOM 170 CG2 THR A 11 2.037 17.682 0.640 1.00 0.00 C ATOM 0 H THR A 11 -0.331 18.640 3.669 1.00 0.00 H new ATOM 0 HA THR A 11 -0.462 17.045 1.384 1.00 0.00 H new ATOM 0 HB THR A 11 2.003 18.246 2.719 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.526 19.892 2.480 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.830 18.385 0.385 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.471 16.701 0.835 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.335 17.609 -0.191 1.00 0.00 H new ATOM 178 N VAL A 12 1.412 15.793 3.810 1.00 0.00 N ATOM 179 CA VAL A 12 2.037 14.562 4.281 1.00 0.00 C ATOM 180 C VAL A 12 1.019 13.426 4.355 1.00 0.00 C ATOM 181 O VAL A 12 1.344 12.268 4.101 1.00 0.00 O ATOM 182 CB VAL A 12 2.650 14.788 5.666 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.068 13.445 6.267 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.878 15.692 5.539 1.00 0.00 C ATOM 0 H VAL A 12 1.488 16.582 4.452 1.00 0.00 H new ATOM 0 HA VAL A 12 2.818 14.284 3.573 1.00 0.00 H new ATOM 0 HB VAL A 12 1.913 15.262 6.314 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.504 13.607 7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.194 12.800 6.359 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.804 12.969 5.619 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.315 15.853 6.525 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.614 15.217 4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.582 16.650 5.112 1.00 0.00 H new ATOM 194 N GLY A 13 -0.210 13.770 4.704 1.00 0.00 N ATOM 195 CA GLY A 13 -1.274 12.779 4.819 1.00 0.00 C ATOM 196 C GLY A 13 -1.711 12.283 3.448 1.00 0.00 C ATOM 197 O GLY A 13 -1.913 11.087 3.238 1.00 0.00 O ATOM 0 H GLY A 13 -0.498 14.726 4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.929 11.938 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.126 13.215 5.340 1.00 0.00 H new ATOM 201 N PHE A 14 -1.847 13.215 2.519 1.00 0.00 N ATOM 202 CA PHE A 14 -2.258 12.876 1.165 1.00 0.00 C ATOM 203 C PHE A 14 -1.148 12.114 0.463 1.00 0.00 C ATOM 204 O PHE A 14 -1.406 11.246 -0.369 1.00 0.00 O ATOM 205 CB PHE A 14 -2.589 14.149 0.377 1.00 0.00 C ATOM 206 CG PHE A 14 -2.807 13.801 -1.079 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.868 12.965 -1.448 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.945 14.309 -2.057 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.067 12.639 -2.793 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.144 13.984 -3.404 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.206 13.148 -3.772 1.00 0.00 C ATOM 0 H PHE A 14 -1.680 14.209 2.676 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.148 12.249 1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.482 14.621 0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.776 14.869 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.533 12.572 -0.693 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.125 14.952 -1.773 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.886 11.994 -3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.479 14.377 -4.159 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.360 12.896 -4.811 1.00 0.00 H new ATOM 221 N GLY A 15 0.089 12.445 0.810 1.00 0.00 N ATOM 222 CA GLY A 15 1.238 11.784 0.205 1.00 0.00 C ATOM 223 C GLY A 15 1.338 10.342 0.679 1.00 0.00 C ATOM 224 O GLY A 15 1.678 9.445 -0.091 1.00 0.00 O ATOM 0 H GLY A 15 0.321 13.160 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.149 11.810 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.151 12.321 0.463 1.00 0.00 H new ATOM 228 N ILE A 16 1.031 10.126 1.951 1.00 0.00 N ATOM 229 CA ILE A 16 1.089 8.783 2.515 1.00 0.00 C ATOM 230 C ILE A 16 -0.013 7.913 1.925 1.00 0.00 C ATOM 231 O ILE A 16 0.164 6.710 1.735 1.00 0.00 O ATOM 232 CB ILE A 16 0.944 8.844 4.035 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.196 9.488 4.636 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.782 7.430 4.595 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.858 10.080 6.004 1.00 0.00 C ATOM 0 H ILE A 16 0.743 10.853 2.606 1.00 0.00 H new ATOM 0 HA ILE A 16 2.055 8.344 2.267 1.00 0.00 H new ATOM 0 HB ILE A 16 0.066 9.436 4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.988 8.746 4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.571 10.268 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.679 7.478 5.679 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.107 6.968 4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.659 6.835 4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.749 10.539 6.432 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.080 10.835 5.892 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.504 9.289 6.665 1.00 0.00 H new ATOM 247 N LEU A 17 -1.147 8.534 1.632 1.00 0.00 N ATOM 248 CA LEU A 17 -2.275 7.809 1.056 1.00 0.00 C ATOM 249 C LEU A 17 -1.920 7.297 -0.336 1.00 0.00 C ATOM 250 O LEU A 17 -2.236 6.161 -0.689 1.00 0.00 O ATOM 251 CB LEU A 17 -3.501 8.723 0.974 1.00 0.00 C ATOM 252 CG LEU A 17 -4.750 7.888 0.671 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.436 7.489 1.982 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.720 8.712 -0.180 1.00 0.00 C ATOM 0 H LEU A 17 -1.312 9.529 1.781 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.505 6.958 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.630 9.259 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.356 9.473 0.196 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.459 6.989 0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.323 6.896 1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.747 6.901 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.726 8.386 2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.609 8.119 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.008 9.612 0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.235 8.993 -1.115 1.00 0.00 H new ATOM 266 N ILE A 18 -1.262 8.143 -1.122 1.00 0.00 N ATOM 267 CA ILE A 18 -0.870 7.762 -2.471 1.00 0.00 C ATOM 268 C ILE A 18 0.101 6.588 -2.428 1.00 0.00 C ATOM 269 O ILE A 18 0.020 5.673 -3.248 1.00 0.00 O ATOM 270 CB ILE A 18 -0.212 8.951 -3.177 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.262 10.038 -3.427 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.374 8.492 -4.514 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.568 11.326 -3.873 1.00 0.00 C ATOM 0 H ILE A 18 -0.992 9.088 -0.850 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.761 7.463 -3.023 1.00 0.00 H new ATOM 0 HB ILE A 18 0.585 9.350 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.967 9.709 -4.191 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.837 10.218 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.842 9.339 -5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.120 7.717 -4.337 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.422 8.093 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.315 12.099 -4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.119 11.658 -3.094 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.012 11.140 -4.792 1.00 0.00 H new ATOM 285 N PHE A 19 1.014 6.619 -1.463 1.00 0.00 N ATOM 286 CA PHE A 19 1.995 5.550 -1.320 1.00 0.00 C ATOM 287 C PHE A 19 1.301 4.235 -0.989 1.00 0.00 C ATOM 288 O PHE A 19 1.593 3.198 -1.588 1.00 0.00 O ATOM 289 CB PHE A 19 2.990 5.898 -0.210 1.00 0.00 C ATOM 290 CG PHE A 19 4.356 6.127 -0.811 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.173 5.037 -1.130 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.807 7.432 -1.050 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.440 5.248 -1.687 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.073 7.644 -1.607 1.00 0.00 C ATOM 295 CZ PHE A 19 6.890 6.553 -1.926 1.00 0.00 C ATOM 0 H PHE A 19 1.095 7.366 -0.774 1.00 0.00 H new ATOM 0 HA PHE A 19 2.530 5.441 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.661 6.791 0.321 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.033 5.090 0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.826 4.031 -0.946 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.177 8.274 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.070 4.406 -1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.420 8.650 -1.791 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.867 6.717 -2.356 1.00 0.00 H new ATOM 305 N SER A 20 0.381 4.283 -0.033 1.00 0.00 N ATOM 306 CA SER A 20 -0.349 3.085 0.365 1.00 0.00 C ATOM 307 C SER A 20 -1.210 2.572 -0.784 1.00 0.00 C ATOM 308 O SER A 20 -1.313 1.364 -0.995 1.00 0.00 O ATOM 309 CB SER A 20 -1.230 3.388 1.579 1.00 0.00 C ATOM 310 OG SER A 20 -1.427 2.194 2.328 1.00 0.00 O ATOM 0 H SER A 20 0.124 5.129 0.476 1.00 0.00 H new ATOM 0 HA SER A 20 0.374 2.313 0.629 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.760 4.149 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.190 3.790 1.255 1.00 0.00 H new ATOM 0 HG SER A 20 -1.990 2.386 3.107 1.00 0.00 H new ATOM 316 N LEU A 21 -1.824 3.492 -1.528 1.00 0.00 N ATOM 317 CA LEU A 21 -2.663 3.117 -2.646 1.00 0.00 C ATOM 318 C LEU A 21 -1.855 2.340 -3.679 1.00 0.00 C ATOM 319 O LEU A 21 -2.344 1.373 -4.265 1.00 0.00 O ATOM 320 CB LEU A 21 -3.241 4.377 -3.284 1.00 0.00 C ATOM 321 CG LEU A 21 -4.149 3.984 -4.443 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.516 4.642 -4.273 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.518 4.442 -5.758 1.00 0.00 C ATOM 0 H LEU A 21 -1.751 4.497 -1.371 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.472 2.480 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.803 4.948 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.436 5.020 -3.640 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.273 2.901 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.162 4.358 -5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.964 4.313 -3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.399 5.726 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.165 4.162 -6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.393 5.525 -5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.545 3.966 -5.880 1.00 0.00 H new ATOM 335 N ILE A 22 -0.620 2.769 -3.898 1.00 0.00 N ATOM 336 CA ILE A 22 0.245 2.103 -4.869 1.00 0.00 C ATOM 337 C ILE A 22 0.608 0.700 -4.396 1.00 0.00 C ATOM 338 O ILE A 22 0.711 -0.228 -5.198 1.00 0.00 O ATOM 339 CB ILE A 22 1.520 2.921 -5.085 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.175 4.222 -5.816 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.514 2.116 -5.930 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.336 5.210 -5.676 1.00 0.00 C ATOM 0 H ILE A 22 -0.195 3.566 -3.424 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.297 2.024 -5.811 1.00 0.00 H new ATOM 0 HB ILE A 22 1.967 3.150 -4.118 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.981 4.019 -6.869 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.264 4.654 -5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.421 2.702 -6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.763 1.189 -5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.066 1.884 -6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.091 6.136 -6.196 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.509 5.421 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.237 4.777 -6.111 1.00 0.00 H new ATOM 354 N VAL A 23 0.797 0.553 -3.091 1.00 0.00 N ATOM 355 CA VAL A 23 1.148 -0.740 -2.521 1.00 0.00 C ATOM 356 C VAL A 23 -0.048 -1.686 -2.564 1.00 0.00 C ATOM 357 O VAL A 23 0.085 -2.855 -2.926 1.00 0.00 O ATOM 358 CB VAL A 23 1.615 -0.562 -1.073 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.984 -1.923 -0.481 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.841 0.354 -1.041 1.00 0.00 C ATOM 0 H VAL A 23 0.714 1.309 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 23 1.957 -1.171 -3.111 1.00 0.00 H new ATOM 0 HB VAL A 23 0.811 -0.117 -0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.316 -1.794 0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.112 -2.577 -0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.787 -2.369 -1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.174 0.481 -0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.643 -0.091 -1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.580 1.326 -1.460 1.00 0.00 H new ATOM 370 N THR A 24 -1.214 -1.172 -2.194 1.00 0.00 N ATOM 371 CA THR A 24 -2.425 -1.980 -2.195 1.00 0.00 C ATOM 372 C THR A 24 -2.757 -2.441 -3.609 1.00 0.00 C ATOM 373 O THR A 24 -3.314 -3.522 -3.805 1.00 0.00 O ATOM 374 CB THR A 24 -3.596 -1.171 -1.629 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.292 -0.773 -0.298 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.860 -2.030 -1.630 1.00 0.00 C ATOM 0 H THR A 24 -1.346 -0.207 -1.892 1.00 0.00 H new ATOM 0 HA THR A 24 -2.256 -2.856 -1.569 1.00 0.00 H new ATOM 0 HB THR A 24 -3.761 -0.288 -2.246 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.630 -0.050 -0.316 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.692 -1.453 -1.227 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.091 -2.336 -2.650 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.699 -2.914 -1.013 1.00 0.00 H new ATOM 384 N TYR A 25 -2.408 -1.617 -4.590 1.00 0.00 N ATOM 385 CA TYR A 25 -2.675 -1.948 -5.985 1.00 0.00 C ATOM 386 C TYR A 25 -1.764 -3.080 -6.449 1.00 0.00 C ATOM 387 O TYR A 25 -2.214 -4.023 -7.103 1.00 0.00 O ATOM 388 CB TYR A 25 -2.456 -0.716 -6.868 1.00 0.00 C ATOM 389 CG TYR A 25 -2.773 -1.062 -8.303 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.780 -1.604 -9.129 1.00 0.00 C ATOM 391 CD2 TYR A 25 -4.059 -0.839 -8.811 1.00 0.00 C ATOM 392 CE1 TYR A 25 -2.073 -1.924 -10.459 1.00 0.00 C ATOM 393 CE2 TYR A 25 -4.352 -1.160 -10.141 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.359 -1.702 -10.966 1.00 0.00 C ATOM 395 OH TYR A 25 -3.649 -2.018 -12.278 1.00 0.00 O ATOM 0 H TYR A 25 -1.943 -0.721 -4.447 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.712 -2.273 -6.070 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.091 0.103 -6.531 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.424 -0.374 -6.785 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.788 -1.775 -8.739 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.825 -0.419 -8.176 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.307 -2.342 -11.095 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.344 -0.990 -10.531 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.586 -1.802 -12.467 1.00 0.00 H new ATOM 405 N CYS A 26 -0.484 -2.981 -6.107 1.00 0.00 N ATOM 406 CA CYS A 26 0.479 -4.003 -6.492 1.00 0.00 C ATOM 407 C CYS A 26 0.069 -5.358 -5.929 1.00 0.00 C ATOM 408 O CYS A 26 0.263 -6.393 -6.568 1.00 0.00 O ATOM 409 CB CYS A 26 1.869 -3.632 -5.972 1.00 0.00 C ATOM 410 SG CYS A 26 2.373 -2.043 -6.678 1.00 0.00 S ATOM 0 H CYS A 26 -0.092 -2.209 -5.568 1.00 0.00 H new ATOM 0 HA CYS A 26 0.503 -4.064 -7.580 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.858 -3.571 -4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.588 -4.406 -6.241 1.00 0.00 H new ATOM 0 HG CYS A 26 1.937 -1.076 -5.926 1.00 0.00 H new ATOM 416 N ILE A 27 -0.502 -5.346 -4.728 1.00 0.00 N ATOM 417 CA ILE A 27 -0.939 -6.585 -4.090 1.00 0.00 C ATOM 418 C ILE A 27 -2.115 -7.191 -4.848 1.00 0.00 C ATOM 419 O ILE A 27 -2.138 -8.390 -5.127 1.00 0.00 O ATOM 420 CB ILE A 27 -1.344 -6.312 -2.641 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.093 -6.020 -1.810 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.060 -7.538 -2.068 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.503 -5.417 -0.464 1.00 0.00 C ATOM 0 H ILE A 27 -0.672 -4.502 -4.181 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.110 -7.293 -4.105 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.014 -5.453 -2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.474 -6.938 -1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.560 -5.331 -2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.348 -7.342 -1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.951 -7.748 -2.659 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.391 -8.398 -2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.388 -5.209 0.128 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.051 -4.490 -0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.138 -6.122 0.072 1.00 0.00 H new