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 75:sc= 0.861 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.0377 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 76:sc= 0.539 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -0.981 22.782 6.713 1.00 0.00 N ATOM 94 CA LEU A 7 -0.471 22.602 5.360 1.00 0.00 C ATOM 95 C LEU A 7 0.487 21.417 5.301 1.00 0.00 C ATOM 96 O LEU A 7 0.406 20.588 4.395 1.00 0.00 O ATOM 97 CB LEU A 7 0.255 23.869 4.901 1.00 0.00 C ATOM 98 CG LEU A 7 -0.350 24.359 3.586 1.00 0.00 C ATOM 99 CD1 LEU A 7 0.354 25.644 3.147 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.166 23.286 2.509 1.00 0.00 C ATOM 0 HA LEU A 7 -1.315 22.407 4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.171 24.644 5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.318 23.664 4.770 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.413 24.556 3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.078 25.993 2.209 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.226 26.409 3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.417 25.447 3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.597 23.635 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.897 23.090 2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.667 22.369 2.820 1.00 0.00 H new ATOM 112 N ILE A 8 1.391 21.344 6.271 1.00 0.00 N ATOM 113 CA ILE A 8 2.359 20.253 6.317 1.00 0.00 C ATOM 114 C ILE A 8 1.650 18.910 6.442 1.00 0.00 C ATOM 115 O ILE A 8 1.973 17.958 5.734 1.00 0.00 O ATOM 116 CB ILE A 8 3.300 20.446 7.508 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.261 21.605 7.217 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.106 19.165 7.738 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.021 21.992 8.491 1.00 0.00 C ATOM 0 H ILE A 8 1.475 22.020 7.030 1.00 0.00 H new ATOM 0 HA ILE A 8 2.933 20.261 5.391 1.00 0.00 H new ATOM 0 HB ILE A 8 2.714 20.672 8.399 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.966 21.316 6.437 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.704 22.464 6.841 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.776 19.304 8.587 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.425 18.339 7.944 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.692 18.939 6.847 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.701 22.816 8.273 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.311 22.300 9.259 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.592 21.135 8.848 1.00 0.00 H new ATOM 131 N THR A 9 0.683 18.840 7.351 1.00 0.00 N ATOM 132 CA THR A 9 -0.063 17.605 7.563 1.00 0.00 C ATOM 133 C THR A 9 -0.817 17.211 6.297 1.00 0.00 C ATOM 134 O THR A 9 -0.805 16.051 5.888 1.00 0.00 O ATOM 135 CB THR A 9 -1.053 17.783 8.716 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.354 18.201 9.879 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.763 16.457 8.994 1.00 0.00 C ATOM 0 H THR A 9 0.399 19.617 7.948 1.00 0.00 H new ATOM 0 HA THR A 9 0.644 16.814 7.812 1.00 0.00 H new ATOM 0 HB THR A 9 -1.792 18.537 8.445 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.988 18.317 10.618 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.467 16.587 9.816 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.301 16.138 8.101 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.027 15.700 9.263 1.00 0.00 H new ATOM 145 N LEU A 10 -1.473 18.186 5.678 1.00 0.00 N ATOM 146 CA LEU A 10 -2.227 17.925 4.458 1.00 0.00 C ATOM 147 C LEU A 10 -1.305 17.395 3.363 1.00 0.00 C ATOM 148 O LEU A 10 -1.641 16.438 2.665 1.00 0.00 O ATOM 149 CB LEU A 10 -2.909 19.209 3.982 1.00 0.00 C ATOM 150 CG LEU A 10 -3.901 18.884 2.862 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.318 18.821 3.435 1.00 0.00 C ATOM 152 CD2 LEU A 10 -3.834 19.975 1.791 1.00 0.00 C ATOM 0 H LEU A 10 -1.498 19.155 5.997 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.985 17.172 4.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.428 19.686 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.162 19.918 3.624 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.646 17.921 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.023 18.590 2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.367 18.045 4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.574 19.783 3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.540 19.745 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.089 20.937 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.825 20.021 1.381 1.00 0.00 H new ATOM 164 N THR A 11 -0.145 18.025 3.216 1.00 0.00 N ATOM 165 CA THR A 11 0.813 17.608 2.201 1.00 0.00 C ATOM 166 C THR A 11 1.259 16.170 2.450 1.00 0.00 C ATOM 167 O THR A 11 1.345 15.366 1.522 1.00 0.00 O ATOM 168 CB THR A 11 2.030 18.536 2.220 1.00 0.00 C ATOM 169 OG1 THR A 11 1.617 19.861 1.922 1.00 0.00 O ATOM 170 CG2 THR A 11 3.046 18.069 1.177 1.00 0.00 C ATOM 0 H THR A 11 0.153 18.820 3.782 1.00 0.00 H new ATOM 0 HA THR A 11 0.332 17.664 1.224 1.00 0.00 H new ATOM 0 HB THR A 11 2.490 18.512 3.208 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.156 20.242 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.912 18.730 1.191 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.362 17.052 1.407 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.589 18.092 0.188 1.00 0.00 H new ATOM 178 N VAL A 12 1.540 15.853 3.708 1.00 0.00 N ATOM 179 CA VAL A 12 1.976 14.507 4.066 1.00 0.00 C ATOM 180 C VAL A 12 0.820 13.519 3.957 1.00 0.00 C ATOM 181 O VAL A 12 1.025 12.317 3.812 1.00 0.00 O ATOM 182 CB VAL A 12 2.519 14.502 5.498 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.933 13.081 5.884 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.736 15.428 5.588 1.00 0.00 C ATOM 0 H VAL A 12 1.475 16.502 4.492 1.00 0.00 H new ATOM 0 HA VAL A 12 2.762 14.204 3.374 1.00 0.00 H new ATOM 0 HB VAL A 12 1.743 14.853 6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.319 13.079 6.903 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.068 12.421 5.822 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.707 12.730 5.202 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.122 15.424 6.607 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.511 15.078 4.905 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.443 16.442 5.315 1.00 0.00 H new ATOM 194 N GLY A 13 -0.397 14.035 4.026 1.00 0.00 N ATOM 195 CA GLY A 13 -1.585 13.195 3.937 1.00 0.00 C ATOM 196 C GLY A 13 -1.811 12.708 2.514 1.00 0.00 C ATOM 197 O GLY A 13 -2.155 11.547 2.287 1.00 0.00 O ATOM 0 H GLY A 13 -0.590 15.030 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.479 12.340 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.456 13.756 4.274 1.00 0.00 H new ATOM 201 N PHE A 14 -1.614 13.606 1.560 1.00 0.00 N ATOM 202 CA PHE A 14 -1.800 13.273 0.156 1.00 0.00 C ATOM 203 C PHE A 14 -0.638 12.428 -0.339 1.00 0.00 C ATOM 204 O PHE A 14 -0.804 11.572 -1.206 1.00 0.00 O ATOM 205 CB PHE A 14 -1.902 14.552 -0.684 1.00 0.00 C ATOM 206 CG PHE A 14 -1.897 14.193 -2.151 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.079 13.772 -2.773 1.00 0.00 C ATOM 208 CD2 PHE A 14 -0.710 14.279 -2.889 1.00 0.00 C ATOM 209 CE1 PHE A 14 -3.074 13.439 -4.132 1.00 0.00 C ATOM 210 CE2 PHE A 14 -0.706 13.945 -4.249 1.00 0.00 C ATOM 211 CZ PHE A 14 -1.887 13.525 -4.870 1.00 0.00 C ATOM 0 H PHE A 14 -1.326 14.569 1.732 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.725 12.705 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.815 15.092 -0.434 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.067 15.216 -0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.994 13.704 -2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.202 14.603 -2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -3.986 13.116 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.209 14.012 -4.819 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.883 13.267 -5.919 1.00 0.00 H new ATOM 221 N GLY A 15 0.539 12.673 0.225 1.00 0.00 N ATOM 222 CA GLY A 15 1.724 11.924 -0.170 1.00 0.00 C ATOM 223 C GLY A 15 1.680 10.512 0.396 1.00 0.00 C ATOM 224 O GLY A 15 2.091 9.557 -0.263 1.00 0.00 O ATOM 0 H GLY A 15 0.697 13.375 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.789 11.884 -1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.619 12.436 0.184 1.00 0.00 H new ATOM 228 N ILE A 16 1.176 10.389 1.617 1.00 0.00 N ATOM 229 CA ILE A 16 1.086 9.082 2.260 1.00 0.00 C ATOM 230 C ILE A 16 0.044 8.216 1.568 1.00 0.00 C ATOM 231 O ILE A 16 0.239 7.016 1.378 1.00 0.00 O ATOM 232 CB ILE A 16 0.715 9.253 3.737 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.913 9.841 4.495 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.329 7.895 4.330 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.824 8.718 4.981 1.00 0.00 C ATOM 0 H ILE A 16 0.827 11.167 2.177 1.00 0.00 H new ATOM 0 HA ILE A 16 2.056 8.591 2.183 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.134 9.931 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.469 10.516 3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.564 10.430 5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.065 8.018 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.525 7.490 3.787 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.171 7.208 4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.672 9.144 5.518 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.266 8.060 5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.186 8.147 4.126 1.00 0.00 H new ATOM 247 N LEU A 17 -1.057 8.839 1.191 1.00 0.00 N ATOM 248 CA LEU A 17 -2.136 8.121 0.512 1.00 0.00 C ATOM 249 C LEU A 17 -1.665 7.620 -0.848 1.00 0.00 C ATOM 250 O LEU A 17 -1.956 6.489 -1.238 1.00 0.00 O ATOM 251 CB LEU A 17 -3.352 9.034 0.329 1.00 0.00 C ATOM 252 CG LEU A 17 -4.574 8.190 -0.049 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.346 7.811 1.218 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.486 9.000 -0.975 1.00 0.00 C ATOM 0 H LEU A 17 -1.234 9.833 1.339 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.420 7.268 1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.548 9.585 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.152 9.772 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.245 7.285 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.215 7.211 0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.699 7.236 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.674 8.716 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.356 8.401 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.813 9.905 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.939 9.272 -1.878 1.00 0.00 H new ATOM 266 N ILE A 18 -0.936 8.468 -1.565 1.00 0.00 N ATOM 267 CA ILE A 18 -0.431 8.097 -2.881 1.00 0.00 C ATOM 268 C ILE A 18 0.499 6.896 -2.780 1.00 0.00 C ATOM 269 O ILE A 18 0.468 6.005 -3.629 1.00 0.00 O ATOM 270 CB ILE A 18 0.320 9.278 -3.506 1.00 0.00 C ATOM 271 CG1 ILE A 18 -0.681 10.375 -3.891 1.00 0.00 C ATOM 272 CG2 ILE A 18 1.082 8.810 -4.748 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.246 10.117 -5.295 1.00 0.00 C ATOM 0 H ILE A 18 -0.683 9.408 -1.261 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.279 7.832 -3.512 1.00 0.00 H new ATOM 0 HB ILE A 18 1.032 9.677 -2.783 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.494 10.405 -3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.192 11.349 -3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.614 9.654 -5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.797 8.037 -4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.378 8.405 -5.476 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.954 10.904 -5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.432 10.111 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.754 9.153 -5.311 1.00 0.00 H new ATOM 285 N PHE A 19 1.322 6.875 -1.739 1.00 0.00 N ATOM 286 CA PHE A 19 2.254 5.775 -1.542 1.00 0.00 C ATOM 287 C PHE A 19 1.499 4.472 -1.292 1.00 0.00 C ATOM 288 O PHE A 19 1.835 3.430 -1.852 1.00 0.00 O ATOM 289 CB PHE A 19 3.168 6.076 -0.353 1.00 0.00 C ATOM 290 CG PHE A 19 4.531 6.485 -0.859 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.327 5.562 -1.548 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.000 7.786 -0.639 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.591 5.939 -2.017 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.264 8.164 -1.107 1.00 0.00 C ATOM 295 CZ PHE A 19 7.060 7.240 -1.795 1.00 0.00 C ATOM 0 H PHE A 19 1.363 7.601 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 19 2.856 5.664 -2.444 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.740 6.872 0.256 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.254 5.197 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.966 4.559 -1.718 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.386 8.498 -0.108 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.204 5.227 -2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.625 9.168 -0.938 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.036 7.531 -2.155 1.00 0.00 H new ATOM 305 N SER A 20 0.476 4.542 -0.446 1.00 0.00 N ATOM 306 CA SER A 20 -0.316 3.362 -0.134 1.00 0.00 C ATOM 307 C SER A 20 -1.103 2.900 -1.358 1.00 0.00 C ATOM 308 O SER A 20 -1.221 1.701 -1.607 1.00 0.00 O ATOM 309 CB SER A 20 -1.282 3.666 1.013 1.00 0.00 C ATOM 310 OG SER A 20 -1.296 2.575 1.922 1.00 0.00 O ATOM 0 H SER A 20 0.180 5.394 0.030 1.00 0.00 H new ATOM 0 HA SER A 20 0.364 2.565 0.167 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.977 4.578 1.527 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.284 3.840 0.622 1.00 0.00 H new ATOM 0 HG SER A 20 -1.913 2.770 2.658 1.00 0.00 H new ATOM 316 N LEU A 21 -1.641 3.855 -2.115 1.00 0.00 N ATOM 317 CA LEU A 21 -2.407 3.533 -3.300 1.00 0.00 C ATOM 318 C LEU A 21 -1.569 2.708 -4.270 1.00 0.00 C ATOM 319 O LEU A 21 -2.061 1.761 -4.882 1.00 0.00 O ATOM 320 CB LEU A 21 -2.857 4.828 -3.978 1.00 0.00 C ATOM 321 CG LEU A 21 -3.723 4.488 -5.184 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.059 5.223 -5.080 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.004 4.915 -6.464 1.00 0.00 C ATOM 0 H LEU A 21 -1.556 4.853 -1.923 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.279 2.946 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.417 5.445 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.989 5.409 -4.291 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.903 3.413 -5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.677 4.978 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.572 4.917 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.882 6.298 -5.054 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.623 4.672 -7.327 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.823 5.990 -6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.053 4.388 -6.540 1.00 0.00 H new ATOM 335 N ILE A 22 -0.301 3.078 -4.404 1.00 0.00 N ATOM 336 CA ILE A 22 0.598 2.366 -5.309 1.00 0.00 C ATOM 337 C ILE A 22 0.851 0.948 -4.813 1.00 0.00 C ATOM 338 O ILE A 22 0.901 0.002 -5.599 1.00 0.00 O ATOM 339 CB ILE A 22 1.928 3.114 -5.425 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.694 4.467 -6.104 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.908 2.289 -6.262 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.841 5.417 -5.756 1.00 0.00 C ATOM 0 H ILE A 22 0.126 3.858 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 22 0.125 2.315 -6.289 1.00 0.00 H new ATOM 0 HB ILE A 22 2.343 3.271 -4.430 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.630 4.338 -7.184 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.745 4.891 -5.777 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.855 2.822 -6.344 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.075 1.325 -5.781 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.493 2.131 -7.257 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.675 6.380 -6.239 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.884 5.555 -4.676 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.783 4.994 -6.105 1.00 0.00 H new ATOM 354 N VAL A 23 1.008 0.807 -3.502 1.00 0.00 N ATOM 355 CA VAL A 23 1.256 -0.501 -2.905 1.00 0.00 C ATOM 356 C VAL A 23 0.018 -1.384 -3.020 1.00 0.00 C ATOM 357 O VAL A 23 0.096 -2.528 -3.468 1.00 0.00 O ATOM 358 CB VAL A 23 1.635 -0.338 -1.431 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.652 -1.708 -0.753 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.025 0.296 -1.327 1.00 0.00 C ATOM 0 H VAL A 23 0.968 1.577 -2.835 1.00 0.00 H new ATOM 0 HA VAL A 23 2.078 -0.976 -3.441 1.00 0.00 H new ATOM 0 HB VAL A 23 0.904 0.303 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.922 -1.591 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.664 -2.162 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.383 -2.349 -1.246 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.294 0.412 -0.277 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.755 -0.345 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.016 1.273 -1.809 1.00 0.00 H new ATOM 370 N THR A 24 -1.125 -0.843 -2.616 1.00 0.00 N ATOM 371 CA THR A 24 -2.375 -1.592 -2.681 1.00 0.00 C ATOM 372 C THR A 24 -2.648 -2.048 -4.110 1.00 0.00 C ATOM 373 O THR A 24 -3.239 -3.103 -4.333 1.00 0.00 O ATOM 374 CB THR A 24 -3.533 -0.719 -2.191 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.381 -0.470 -0.800 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.859 -1.441 -2.439 1.00 0.00 C ATOM 0 H THR A 24 -1.213 0.102 -2.243 1.00 0.00 H new ATOM 0 HA THR A 24 -2.287 -2.470 -2.041 1.00 0.00 H new ATOM 0 HB THR A 24 -3.530 0.227 -2.733 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.708 0.230 -0.665 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.683 -0.819 -2.090 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.975 -1.632 -3.506 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.865 -2.387 -1.898 1.00 0.00 H new ATOM 384 N TYR A 25 -2.209 -1.247 -5.074 1.00 0.00 N ATOM 385 CA TYR A 25 -2.414 -1.582 -6.480 1.00 0.00 C ATOM 386 C TYR A 25 -1.599 -2.814 -6.863 1.00 0.00 C ATOM 387 O TYR A 25 -2.121 -3.751 -7.467 1.00 0.00 O ATOM 388 CB TYR A 25 -2.005 -0.402 -7.362 1.00 0.00 C ATOM 389 CG TYR A 25 -2.224 -0.755 -8.814 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.517 -0.751 -9.348 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.133 -1.090 -9.625 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.721 -1.079 -10.694 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.336 -1.418 -10.970 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.630 -1.413 -11.506 1.00 0.00 C ATOM 395 OH TYR A 25 -2.831 -1.737 -12.831 1.00 0.00 O ATOM 0 H TYR A 25 -1.714 -0.370 -4.912 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.471 -1.800 -6.632 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.589 0.480 -7.100 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.957 -0.154 -7.192 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.359 -0.495 -8.722 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.135 -1.095 -9.213 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.719 -1.074 -11.106 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.494 -1.675 -11.596 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.970 -1.942 -13.252 1.00 0.00 H new ATOM 405 N CYS A 26 -0.319 -2.803 -6.510 1.00 0.00 N ATOM 406 CA CYS A 26 0.559 -3.924 -6.822 1.00 0.00 C ATOM 407 C CYS A 26 0.022 -5.210 -6.200 1.00 0.00 C ATOM 408 O CYS A 26 0.183 -6.294 -6.759 1.00 0.00 O ATOM 409 CB CYS A 26 1.968 -3.647 -6.296 1.00 0.00 C ATOM 410 SG CYS A 26 2.663 -2.216 -7.161 1.00 0.00 S ATOM 0 H CYS A 26 0.132 -2.036 -6.011 1.00 0.00 H new ATOM 0 HA CYS A 26 0.596 -4.045 -7.905 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.937 -3.457 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.603 -4.520 -6.447 1.00 0.00 H new ATOM 0 HG CYS A 26 2.124 -1.126 -6.700 1.00 0.00 H new ATOM 416 N ILE A 27 -0.614 -5.077 -5.041 1.00 0.00 N ATOM 417 CA ILE A 27 -1.173 -6.238 -4.352 1.00 0.00 C ATOM 418 C ILE A 27 -2.444 -6.715 -5.046 1.00 0.00 C ATOM 419 O ILE A 27 -2.671 -7.915 -5.189 1.00 0.00 O ATOM 420 CB ILE A 27 -1.484 -5.882 -2.897 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.175 -5.772 -2.113 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.359 -6.973 -2.278 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.346 -4.766 -0.975 1.00 0.00 C ATOM 0 H ILE A 27 -0.755 -4.188 -4.562 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.437 -7.042 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.014 -4.930 -2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.104 -6.746 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.632 -5.456 -2.774 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.580 -6.718 -1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.291 -7.054 -2.838 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.831 -7.926 -2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.586 -4.687 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.605 -3.791 -1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.141 -5.102 -0.309 1.00 0.00 H new