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 76:sc= 0.118 USER MOD Single : A 20 SER OG : rot 94:sc= 0.934 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 66:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 93 N LEU A 7 -1.008 23.094 6.404 1.00 0.00 N ATOM 94 CA LEU A 7 -0.760 22.874 4.985 1.00 0.00 C ATOM 95 C LEU A 7 0.231 21.731 4.784 1.00 0.00 C ATOM 96 O LEU A 7 0.005 20.833 3.973 1.00 0.00 O ATOM 97 CB LEU A 7 -0.204 24.148 4.346 1.00 0.00 C ATOM 98 CG LEU A 7 -0.173 23.990 2.824 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.104 25.022 2.185 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.253 24.209 2.318 1.00 0.00 C ATOM 0 HA LEU A 7 -1.705 22.611 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.822 25.003 4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.800 24.346 4.721 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.504 22.987 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.082 24.910 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.121 24.867 2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.773 26.026 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.276 24.097 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.584 25.212 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.917 23.474 2.773 1.00 0.00 H new ATOM 112 N ILE A 8 1.333 21.772 5.530 1.00 0.00 N ATOM 113 CA ILE A 8 2.352 20.735 5.425 1.00 0.00 C ATOM 114 C ILE A 8 1.803 19.391 5.895 1.00 0.00 C ATOM 115 O ILE A 8 2.141 18.344 5.340 1.00 0.00 O ATOM 116 CB ILE A 8 3.571 21.114 6.267 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.166 22.423 5.738 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.621 20.006 6.175 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.875 23.159 6.876 1.00 0.00 C ATOM 0 H ILE A 8 1.540 22.506 6.207 1.00 0.00 H new ATOM 0 HA ILE A 8 2.646 20.647 4.379 1.00 0.00 H new ATOM 0 HB ILE A 8 3.269 21.242 7.306 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.869 22.215 4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.378 23.050 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.489 20.277 6.775 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.199 19.073 6.548 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.924 19.877 5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.298 24.090 6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.159 23.380 7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.673 22.532 7.273 1.00 0.00 H new ATOM 131 N THR A 9 0.956 19.430 6.920 1.00 0.00 N ATOM 132 CA THR A 9 0.366 18.210 7.455 1.00 0.00 C ATOM 133 C THR A 9 -0.501 17.529 6.401 1.00 0.00 C ATOM 134 O THR A 9 -0.402 16.320 6.186 1.00 0.00 O ATOM 135 CB THR A 9 -0.485 18.537 8.684 1.00 0.00 C ATOM 136 OG1 THR A 9 0.349 19.052 9.713 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.185 17.270 9.176 1.00 0.00 C ATOM 0 H THR A 9 0.666 20.286 7.392 1.00 0.00 H new ATOM 0 HA THR A 9 1.171 17.533 7.741 1.00 0.00 H new ATOM 0 HB THR A 9 -1.235 19.282 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.195 19.263 10.500 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.790 17.505 10.051 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.826 16.878 8.386 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.438 16.522 9.442 1.00 0.00 H new ATOM 145 N LEU A 10 -1.349 18.312 5.743 1.00 0.00 N ATOM 146 CA LEU A 10 -2.227 17.772 4.710 1.00 0.00 C ATOM 147 C LEU A 10 -1.408 17.132 3.593 1.00 0.00 C ATOM 148 O LEU A 10 -1.793 16.101 3.041 1.00 0.00 O ATOM 149 CB LEU A 10 -3.100 18.887 4.132 1.00 0.00 C ATOM 150 CG LEU A 10 -4.271 18.270 3.364 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.497 18.188 4.275 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.597 19.144 2.149 1.00 0.00 C ATOM 0 H LEU A 10 -1.447 19.314 5.904 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.863 17.010 5.161 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.472 19.525 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.509 19.520 3.469 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.000 17.268 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.330 17.748 3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.266 17.568 5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.770 19.189 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.431 18.707 1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.868 20.146 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.725 19.202 1.498 1.00 0.00 H new ATOM 164 N THR A 11 -0.280 17.753 3.263 1.00 0.00 N ATOM 165 CA THR A 11 0.585 17.235 2.210 1.00 0.00 C ATOM 166 C THR A 11 1.066 15.830 2.554 1.00 0.00 C ATOM 167 O THR A 11 0.901 14.899 1.769 1.00 0.00 O ATOM 168 CB THR A 11 1.793 18.157 2.025 1.00 0.00 C ATOM 169 OG1 THR A 11 1.362 19.396 1.481 1.00 0.00 O ATOM 170 CG2 THR A 11 2.798 17.502 1.076 1.00 0.00 C ATOM 0 H THR A 11 0.054 18.609 3.706 1.00 0.00 H new ATOM 0 HA THR A 11 0.012 17.195 1.283 1.00 0.00 H new ATOM 0 HB THR A 11 2.269 18.330 2.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.935 19.931 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.657 18.160 0.945 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.129 16.552 1.496 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.325 17.327 0.110 1.00 0.00 H new ATOM 178 N VAL A 12 1.658 15.682 3.734 1.00 0.00 N ATOM 179 CA VAL A 12 2.159 14.384 4.169 1.00 0.00 C ATOM 180 C VAL A 12 1.021 13.367 4.241 1.00 0.00 C ATOM 181 O VAL A 12 1.226 12.178 4.006 1.00 0.00 O ATOM 182 CB VAL A 12 2.815 14.513 5.545 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.469 13.184 5.926 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.882 15.610 5.500 1.00 0.00 C ATOM 0 H VAL A 12 1.802 16.439 4.402 1.00 0.00 H new ATOM 0 HA VAL A 12 2.896 14.038 3.444 1.00 0.00 H new ATOM 0 HB VAL A 12 2.057 14.771 6.285 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.936 13.276 6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.711 12.401 5.958 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.226 12.926 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.350 15.703 6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.639 15.351 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.418 16.558 5.228 1.00 0.00 H new ATOM 194 N GLY A 13 -0.175 13.844 4.554 1.00 0.00 N ATOM 195 CA GLY A 13 -1.338 12.971 4.652 1.00 0.00 C ATOM 196 C GLY A 13 -1.742 12.447 3.278 1.00 0.00 C ATOM 197 O GLY A 13 -1.977 11.253 3.101 1.00 0.00 O ATOM 0 H GLY A 13 -0.366 14.828 4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.115 12.134 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.170 13.516 5.097 1.00 0.00 H new ATOM 201 N PHE A 14 -1.801 13.347 2.304 1.00 0.00 N ATOM 202 CA PHE A 14 -2.166 12.968 0.944 1.00 0.00 C ATOM 203 C PHE A 14 -1.049 12.155 0.302 1.00 0.00 C ATOM 204 O PHE A 14 -1.298 11.284 -0.532 1.00 0.00 O ATOM 205 CB PHE A 14 -2.446 14.219 0.105 1.00 0.00 C ATOM 206 CG PHE A 14 -2.665 13.817 -1.334 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.912 13.331 -1.743 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.621 13.934 -2.259 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.116 12.963 -3.079 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.824 13.565 -3.595 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.072 13.079 -4.004 1.00 0.00 C ATOM 0 H PHE A 14 -1.602 14.340 2.429 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.068 12.357 0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.325 14.738 0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.609 14.914 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.717 13.240 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.659 14.309 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.079 12.590 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.019 13.655 -4.309 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.229 12.794 -5.034 1.00 0.00 H new ATOM 221 N GLY A 15 0.186 12.444 0.703 1.00 0.00 N ATOM 222 CA GLY A 15 1.340 11.728 0.162 1.00 0.00 C ATOM 223 C GLY A 15 1.368 10.289 0.657 1.00 0.00 C ATOM 224 O GLY A 15 1.744 9.374 -0.076 1.00 0.00 O ATOM 0 H GLY A 15 0.413 13.160 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.303 11.741 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.259 12.236 0.456 1.00 0.00 H new ATOM 228 N ILE A 16 0.956 10.096 1.911 1.00 0.00 N ATOM 229 CA ILE A 16 0.938 8.754 2.495 1.00 0.00 C ATOM 230 C ILE A 16 -0.193 7.924 1.896 1.00 0.00 C ATOM 231 O ILE A 16 -0.045 6.723 1.677 1.00 0.00 O ATOM 232 CB ILE A 16 0.758 8.849 4.010 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.043 9.395 4.640 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.461 7.463 4.578 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.727 9.984 6.016 1.00 0.00 C ATOM 0 H ILE A 16 0.635 10.838 2.533 1.00 0.00 H new ATOM 0 HA ILE A 16 1.887 8.267 2.272 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.073 9.517 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.781 8.599 4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.479 10.159 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.333 7.532 5.658 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.452 7.074 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.290 6.792 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.641 10.372 6.464 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.004 10.792 5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.310 9.207 6.657 1.00 0.00 H new ATOM 247 N LEU A 17 -1.317 8.579 1.628 1.00 0.00 N ATOM 248 CA LEU A 17 -2.467 7.891 1.044 1.00 0.00 C ATOM 249 C LEU A 17 -2.128 7.367 -0.345 1.00 0.00 C ATOM 250 O LEU A 17 -2.452 6.231 -0.689 1.00 0.00 O ATOM 251 CB LEU A 17 -3.658 8.848 0.958 1.00 0.00 C ATOM 252 CG LEU A 17 -4.932 8.054 0.663 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.746 7.895 1.948 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.766 8.797 -0.380 1.00 0.00 C ATOM 0 H LEU A 17 -1.458 9.574 1.803 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.726 7.047 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.767 9.395 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.488 9.587 0.175 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.664 7.069 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.653 7.329 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.152 7.363 2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.014 8.879 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.674 8.231 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.033 9.782 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.187 8.908 -1.297 1.00 0.00 H new ATOM 266 N ILE A 18 -1.465 8.202 -1.141 1.00 0.00 N ATOM 267 CA ILE A 18 -1.080 7.807 -2.491 1.00 0.00 C ATOM 268 C ILE A 18 -0.116 6.630 -2.454 1.00 0.00 C ATOM 269 O ILE A 18 -0.230 5.696 -3.248 1.00 0.00 O ATOM 270 CB ILE A 18 -0.420 8.986 -3.211 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.463 10.085 -3.455 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.151 8.514 -4.551 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.188 9.827 -4.780 1.00 0.00 C ATOM 0 H ILE A 18 -1.186 9.147 -0.877 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.979 7.507 -3.030 1.00 0.00 H new ATOM 0 HB ILE A 18 0.387 9.382 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.181 10.106 -2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.978 11.061 -3.479 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.621 9.354 -5.063 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.893 7.735 -4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.654 8.116 -5.170 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.927 10.610 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.466 9.828 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.687 8.859 -4.739 1.00 0.00 H new ATOM 285 N PHE A 19 0.830 6.678 -1.521 1.00 0.00 N ATOM 286 CA PHE A 19 1.809 5.603 -1.388 1.00 0.00 C ATOM 287 C PHE A 19 1.125 4.302 -0.982 1.00 0.00 C ATOM 288 O PHE A 19 1.387 3.244 -1.554 1.00 0.00 O ATOM 289 CB PHE A 19 2.856 5.981 -0.337 1.00 0.00 C ATOM 290 CG PHE A 19 4.240 5.786 -0.911 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.721 4.494 -1.154 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.039 6.897 -1.203 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.003 4.313 -1.686 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.322 6.717 -1.736 1.00 0.00 C ATOM 295 CZ PHE A 19 6.803 5.425 -1.977 1.00 0.00 C ATOM 0 H PHE A 19 0.940 7.440 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 19 2.296 5.458 -2.352 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.721 7.018 -0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.730 5.366 0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.103 3.637 -0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.666 7.894 -1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.375 3.316 -1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.939 7.574 -1.961 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.792 5.285 -2.388 1.00 0.00 H new ATOM 305 N SER A 20 0.242 4.388 0.008 1.00 0.00 N ATOM 306 CA SER A 20 -0.475 3.210 0.479 1.00 0.00 C ATOM 307 C SER A 20 -1.330 2.622 -0.638 1.00 0.00 C ATOM 308 O SER A 20 -1.401 1.402 -0.802 1.00 0.00 O ATOM 309 CB SER A 20 -1.368 3.581 1.666 1.00 0.00 C ATOM 310 OG SER A 20 -0.696 4.538 2.474 1.00 0.00 O ATOM 0 H SER A 20 0.008 5.253 0.495 1.00 0.00 H new ATOM 0 HA SER A 20 0.256 2.465 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.315 3.988 1.311 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.602 2.692 2.252 1.00 0.00 H new ATOM 0 HG SER A 20 -0.962 5.441 2.201 1.00 0.00 H new ATOM 316 N LEU A 21 -1.984 3.492 -1.408 1.00 0.00 N ATOM 317 CA LEU A 21 -2.825 3.046 -2.503 1.00 0.00 C ATOM 318 C LEU A 21 -2.015 2.231 -3.503 1.00 0.00 C ATOM 319 O LEU A 21 -2.489 1.223 -4.027 1.00 0.00 O ATOM 320 CB LEU A 21 -3.439 4.258 -3.209 1.00 0.00 C ATOM 321 CG LEU A 21 -4.303 3.784 -4.375 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.662 4.485 -4.330 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.604 4.116 -5.696 1.00 0.00 C ATOM 0 H LEU A 21 -1.944 4.504 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.618 2.417 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.041 4.835 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.651 4.919 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.450 2.707 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.275 4.144 -5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.162 4.249 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.518 5.563 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.220 3.778 -6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.456 5.193 -5.768 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.637 3.613 -5.733 1.00 0.00 H new ATOM 335 N ILE A 22 -0.790 2.673 -3.762 1.00 0.00 N ATOM 336 CA ILE A 22 0.078 1.973 -4.704 1.00 0.00 C ATOM 337 C ILE A 22 0.426 0.583 -4.185 1.00 0.00 C ATOM 338 O ILE A 22 0.522 -0.371 -4.959 1.00 0.00 O ATOM 339 CB ILE A 22 1.363 2.773 -4.930 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.015 4.119 -5.580 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.305 1.988 -5.845 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.988 3.966 -7.106 1.00 0.00 C ATOM 0 H ILE A 22 -0.377 3.504 -3.338 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.456 1.871 -5.649 1.00 0.00 H new ATOM 0 HB ILE A 22 1.856 2.947 -3.974 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.046 4.466 -5.223 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.749 4.872 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.219 2.561 -6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.551 1.033 -5.381 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.817 1.810 -6.803 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.741 4.924 -7.563 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.967 3.639 -7.456 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.237 3.226 -7.384 1.00 0.00 H new ATOM 354 N VAL A 23 0.610 0.476 -2.876 1.00 0.00 N ATOM 355 CA VAL A 23 0.947 -0.802 -2.263 1.00 0.00 C ATOM 356 C VAL A 23 -0.205 -1.789 -2.422 1.00 0.00 C ATOM 357 O VAL A 23 -0.008 -2.927 -2.846 1.00 0.00 O ATOM 358 CB VAL A 23 1.251 -0.605 -0.775 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.621 -1.950 -0.147 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.418 0.370 -0.619 1.00 0.00 C ATOM 0 H VAL A 23 0.532 1.254 -2.221 1.00 0.00 H new ATOM 0 HA VAL A 23 1.829 -1.203 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 23 0.371 -0.201 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.837 -1.810 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.789 -2.645 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.501 -2.355 -0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.635 0.511 0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.298 -0.033 -1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.154 1.328 -1.066 1.00 0.00 H new ATOM 370 N THR A 24 -1.411 -1.343 -2.082 1.00 0.00 N ATOM 371 CA THR A 24 -2.589 -2.196 -2.196 1.00 0.00 C ATOM 372 C THR A 24 -2.850 -2.556 -3.654 1.00 0.00 C ATOM 373 O THR A 24 -3.361 -3.636 -3.955 1.00 0.00 O ATOM 374 CB THR A 24 -3.811 -1.479 -1.617 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.627 -1.286 -0.222 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.063 -2.324 -1.857 1.00 0.00 C ATOM 0 H THR A 24 -1.597 -0.405 -1.728 1.00 0.00 H new ATOM 0 HA THR A 24 -2.407 -3.113 -1.635 1.00 0.00 H new ATOM 0 HB THR A 24 -3.930 -0.512 -2.105 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.408 -0.825 0.150 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.932 -1.812 -1.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.203 -2.471 -2.928 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.947 -3.292 -1.370 1.00 0.00 H new ATOM 384 N TYR A 25 -2.501 -1.644 -4.556 1.00 0.00 N ATOM 385 CA TYR A 25 -2.704 -1.877 -5.981 1.00 0.00 C ATOM 386 C TYR A 25 -1.778 -2.979 -6.482 1.00 0.00 C ATOM 387 O TYR A 25 -2.224 -3.929 -7.130 1.00 0.00 O ATOM 388 CB TYR A 25 -2.439 -0.587 -6.764 1.00 0.00 C ATOM 389 CG TYR A 25 -2.621 -0.849 -8.240 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.905 -1.044 -8.762 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.506 -0.893 -9.084 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.073 -1.285 -10.132 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.674 -1.134 -10.454 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.957 -1.330 -10.977 1.00 0.00 C ATOM 395 OH TYR A 25 -3.124 -1.568 -12.326 1.00 0.00 O ATOM 0 H TYR A 25 -2.080 -0.744 -4.328 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.737 -2.190 -6.135 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.121 0.197 -6.436 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.427 -0.231 -6.569 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.765 -1.009 -8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.516 -0.741 -8.680 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.063 -1.436 -10.536 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.814 -1.168 -11.106 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.250 -1.566 -12.769 1.00 0.00 H new ATOM 405 N CYS A 26 -0.490 -2.846 -6.181 1.00 0.00 N ATOM 406 CA CYS A 26 0.490 -3.836 -6.609 1.00 0.00 C ATOM 407 C CYS A 26 0.127 -5.214 -6.069 1.00 0.00 C ATOM 408 O CYS A 26 0.369 -6.232 -6.718 1.00 0.00 O ATOM 409 CB CYS A 26 1.883 -3.440 -6.112 1.00 0.00 C ATOM 410 SG CYS A 26 2.304 -1.798 -6.746 1.00 0.00 S ATOM 0 H CYS A 26 -0.103 -2.068 -5.646 1.00 0.00 H new ATOM 0 HA CYS A 26 0.491 -3.874 -7.698 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.905 -3.438 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.621 -4.170 -6.444 1.00 0.00 H new ATOM 0 HG CYS A 26 1.505 -0.914 -6.227 1.00 0.00 H new ATOM 416 N ILE A 27 -0.460 -5.239 -4.873 1.00 0.00 N ATOM 417 CA ILE A 27 -0.856 -6.501 -4.256 1.00 0.00 C ATOM 418 C ILE A 27 -2.043 -7.108 -4.995 1.00 0.00 C ATOM 419 O ILE A 27 -2.024 -8.282 -5.365 1.00 0.00 O ATOM 420 CB ILE A 27 -1.230 -6.269 -2.790 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.022 -5.876 -2.004 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.819 -7.553 -2.204 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.390 -5.192 -0.698 1.00 0.00 C ATOM 0 H ILE A 27 -0.669 -4.409 -4.318 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.015 -7.192 -4.312 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.968 -5.470 -2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.623 -6.760 -1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.642 -5.205 -2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.085 -7.388 -1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.710 -7.834 -2.766 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.082 -8.354 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.502 -4.912 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.973 -4.299 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.992 -5.878 -0.102 1.00 0.00 H new