USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 4 LYS NZ :NH3+ 162:sc= 0.121 (180deg=-0.402) USER MOD Single : A 19 SER OG : rot 180:sc= 0.133 USER MOD Single : A 20 THR OG1 : rot -140:sc= -2.13! USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.138 4.808 2.943 1.00 0.00 N ATOM 31 CA PHE A 3 23.223 3.845 2.259 1.00 0.00 C ATOM 32 C PHE A 3 21.789 4.045 2.734 1.00 0.00 C ATOM 33 O PHE A 3 20.858 3.883 1.982 1.00 0.00 O ATOM 34 CB PHE A 3 23.722 2.457 2.661 1.00 0.00 C ATOM 35 CG PHE A 3 24.803 2.019 1.702 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.418 2.957 0.862 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.191 0.674 1.647 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.415 2.552 -0.029 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.190 0.269 0.754 1.00 0.00 C ATOM 40 CZ PHE A 3 26.802 1.208 -0.084 1.00 0.00 C ATOM 0 HA PHE A 3 23.225 3.983 1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.110 2.478 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.898 1.744 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 3 25.121 3.994 0.903 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.719 -0.051 2.294 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.887 3.276 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 3 26.488 -0.768 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.573 0.896 -0.773 1.00 0.00 H new ATOM 50 N LYS A 4 21.606 4.396 3.972 1.00 0.00 N ATOM 51 CA LYS A 4 20.232 4.610 4.495 1.00 0.00 C ATOM 52 C LYS A 4 19.425 5.502 3.555 1.00 0.00 C ATOM 53 O LYS A 4 18.231 5.329 3.403 1.00 0.00 O ATOM 54 CB LYS A 4 20.431 5.287 5.846 1.00 0.00 C ATOM 55 CG LYS A 4 19.092 5.806 6.365 1.00 0.00 C ATOM 56 CD LYS A 4 19.248 7.269 6.762 1.00 0.00 C ATOM 57 CE LYS A 4 19.354 8.144 5.502 1.00 0.00 C ATOM 58 NZ LYS A 4 18.005 8.115 4.873 1.00 0.00 N ATOM 0 H LYS A 4 22.354 4.545 4.649 1.00 0.00 H new ATOM 0 HA LYS A 4 19.676 3.676 4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.859 4.581 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 4 21.138 6.111 5.750 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.325 5.704 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 4 18.766 5.216 7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.396 7.584 7.364 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.138 7.395 7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.645 9.163 5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.112 7.758 4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 17.916 8.908 4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.879 7.217 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.276 8.199 5.610 1.00 0.00 H new ATOM 72 N ASP A 5 20.035 6.457 2.918 1.00 0.00 N ATOM 73 CA ASP A 5 19.236 7.313 2.002 1.00 0.00 C ATOM 74 C ASP A 5 19.066 6.586 0.685 1.00 0.00 C ATOM 75 O ASP A 5 18.036 6.680 0.047 1.00 0.00 O ATOM 76 CB ASP A 5 20.006 8.615 1.814 1.00 0.00 C ATOM 77 CG ASP A 5 19.034 9.783 1.964 1.00 0.00 C ATOM 78 OD1 ASP A 5 18.175 9.699 2.835 1.00 0.00 O ATOM 79 OD2 ASP A 5 19.142 10.730 1.205 1.00 0.00 O ATOM 0 H ASP A 5 21.028 6.680 2.987 1.00 0.00 H new ATOM 0 HA ASP A 5 18.246 7.528 2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.805 8.691 2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.476 8.638 0.831 1.00 0.00 H new ATOM 85 N ILE A 6 20.047 5.827 0.291 1.00 0.00 N ATOM 86 CA ILE A 6 19.908 5.057 -0.965 1.00 0.00 C ATOM 87 C ILE A 6 18.762 4.071 -0.771 1.00 0.00 C ATOM 88 O ILE A 6 17.920 3.901 -1.631 1.00 0.00 O ATOM 89 CB ILE A 6 21.236 4.315 -1.152 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.406 5.287 -0.981 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.298 3.712 -2.556 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.535 4.887 -1.932 1.00 0.00 C ATOM 0 H ILE A 6 20.933 5.709 0.783 1.00 0.00 H new ATOM 0 HA ILE A 6 19.696 5.679 -1.835 1.00 0.00 H new ATOM 0 HB ILE A 6 21.303 3.524 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.081 6.306 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.760 5.271 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.244 3.186 -2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.472 3.013 -2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.222 4.507 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.371 5.576 -1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.864 3.874 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.175 4.925 -2.960 1.00 0.00 H new ATOM 104 N ILE A 7 18.709 3.442 0.372 1.00 0.00 N ATOM 105 CA ILE A 7 17.601 2.491 0.633 1.00 0.00 C ATOM 106 C ILE A 7 16.291 3.268 0.561 1.00 0.00 C ATOM 107 O ILE A 7 15.295 2.783 0.067 1.00 0.00 O ATOM 108 CB ILE A 7 17.847 1.941 2.042 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.314 1.528 2.191 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.962 0.717 2.283 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.392 0.100 2.735 1.00 0.00 C ATOM 0 H ILE A 7 19.383 3.547 1.130 1.00 0.00 H new ATOM 0 HA ILE A 7 17.551 1.673 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 7 17.608 2.718 2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.819 1.589 1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.829 2.213 2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.141 0.330 3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.914 1.001 2.185 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.199 -0.054 1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.437 -0.193 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.902 0.054 3.708 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.893 -0.580 2.045 1.00 0.00 H new ATOM 123 N ARG A 8 16.290 4.485 1.030 1.00 0.00 N ATOM 124 CA ARG A 8 15.048 5.292 0.958 1.00 0.00 C ATOM 125 C ARG A 8 14.657 5.443 -0.505 1.00 0.00 C ATOM 126 O ARG A 8 13.511 5.286 -0.874 1.00 0.00 O ATOM 127 CB ARG A 8 15.403 6.656 1.549 1.00 0.00 C ATOM 128 CG ARG A 8 14.391 7.029 2.635 1.00 0.00 C ATOM 129 CD ARG A 8 14.265 8.556 2.722 1.00 0.00 C ATOM 130 NE ARG A 8 14.294 9.044 1.313 1.00 0.00 N ATOM 131 CZ ARG A 8 15.106 10.029 0.983 1.00 0.00 C ATOM 132 NH1 ARG A 8 14.706 11.282 1.126 1.00 0.00 N ATOM 133 NH2 ARG A 8 16.318 9.756 0.528 1.00 0.00 N ATOM 0 H ARG A 8 17.091 4.950 1.457 1.00 0.00 H new ATOM 0 HA ARG A 8 14.217 4.835 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.408 6.630 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.405 7.413 0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.421 6.587 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.709 6.625 3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.338 8.845 3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.083 8.984 3.302 1.00 0.00 H new ATOM 0 HE ARG A 8 13.690 8.619 0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.774 11.482 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.329 12.048 0.873 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.621 8.787 0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.949 10.515 0.272 1.00 0.00 H new ATOM 147 N ALA A 9 15.609 5.736 -1.348 1.00 0.00 N ATOM 148 CA ALA A 9 15.288 5.879 -2.788 1.00 0.00 C ATOM 149 C ALA A 9 14.836 4.531 -3.315 1.00 0.00 C ATOM 150 O ALA A 9 13.867 4.428 -4.039 1.00 0.00 O ATOM 151 CB ALA A 9 16.586 6.301 -3.475 1.00 0.00 C ATOM 0 H ALA A 9 16.588 5.881 -1.100 1.00 0.00 H new ATOM 0 HA ALA A 9 14.498 6.609 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.409 6.422 -4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.930 7.246 -3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.346 5.536 -3.317 1.00 0.00 H new ATOM 157 N ILE A 10 15.525 3.493 -2.942 1.00 0.00 N ATOM 158 CA ILE A 10 15.123 2.147 -3.411 1.00 0.00 C ATOM 159 C ILE A 10 13.704 1.868 -2.926 1.00 0.00 C ATOM 160 O ILE A 10 12.896 1.300 -3.626 1.00 0.00 O ATOM 161 CB ILE A 10 16.124 1.172 -2.784 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.546 1.541 -3.216 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.820 -0.251 -3.253 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.085 0.460 -4.153 1.00 0.00 C ATOM 0 H ILE A 10 16.345 3.520 -2.336 1.00 0.00 H new ATOM 0 HA ILE A 10 15.128 2.054 -4.497 1.00 0.00 H new ATOM 0 HB ILE A 10 16.041 1.230 -1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.546 2.508 -3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.191 1.636 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.534 -0.942 -2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.810 -0.526 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.899 -0.301 -4.339 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.097 0.719 -4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.098 -0.498 -3.633 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.444 0.387 -5.032 1.00 0.00 H new ATOM 176 N ARG A 11 13.387 2.279 -1.739 1.00 0.00 N ATOM 177 CA ARG A 11 12.012 2.050 -1.236 1.00 0.00 C ATOM 178 C ARG A 11 11.046 2.878 -2.076 1.00 0.00 C ATOM 179 O ARG A 11 9.956 2.448 -2.391 1.00 0.00 O ATOM 180 CB ARG A 11 12.026 2.529 0.220 1.00 0.00 C ATOM 181 CG ARG A 11 10.591 2.746 0.718 1.00 0.00 C ATOM 182 CD ARG A 11 9.794 1.438 0.614 1.00 0.00 C ATOM 183 NE ARG A 11 10.687 0.382 1.171 1.00 0.00 N ATOM 184 CZ ARG A 11 10.466 -0.082 2.379 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.964 0.554 3.424 1.00 0.00 N ATOM 186 NH2 ARG A 11 9.733 -1.169 2.538 1.00 0.00 N ATOM 0 H ARG A 11 14.016 2.761 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 11 11.699 1.008 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.530 1.794 0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.591 3.458 0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.605 3.092 1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.107 3.524 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.862 1.501 1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.528 1.222 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 11 11.464 0.022 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.517 1.401 3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.796 0.198 4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.342 -1.644 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.558 -1.534 3.474 1.00 0.00 H new ATOM 200 N ARG A 12 11.441 4.062 -2.445 1.00 0.00 N ATOM 201 CA ARG A 12 10.545 4.918 -3.267 1.00 0.00 C ATOM 202 C ARG A 12 10.477 4.392 -4.695 1.00 0.00 C ATOM 203 O ARG A 12 9.487 4.574 -5.376 1.00 0.00 O ATOM 204 CB ARG A 12 11.169 6.315 -3.244 1.00 0.00 C ATOM 205 CG ARG A 12 10.213 7.291 -2.548 1.00 0.00 C ATOM 206 CD ARG A 12 10.282 8.668 -3.221 1.00 0.00 C ATOM 207 NE ARG A 12 10.311 8.403 -4.689 1.00 0.00 N ATOM 208 CZ ARG A 12 9.183 8.333 -5.362 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.531 9.443 -5.655 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.706 7.156 -5.727 1.00 0.00 N ATOM 0 H ARG A 12 12.345 4.474 -2.213 1.00 0.00 H new ATOM 0 HA ARG A 12 9.527 4.926 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.124 6.289 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.372 6.651 -4.261 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.194 6.907 -2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.475 7.379 -1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.420 9.279 -2.951 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.171 9.214 -2.905 1.00 0.00 H new ATOM 0 HE ARG A 12 11.202 8.277 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.903 10.346 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.656 9.398 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.212 6.304 -5.487 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.831 7.100 -6.249 1.00 0.00 H new ATOM 224 N ILE A 13 11.503 3.753 -5.165 1.00 0.00 N ATOM 225 CA ILE A 13 11.446 3.222 -6.547 1.00 0.00 C ATOM 226 C ILE A 13 10.814 1.835 -6.494 1.00 0.00 C ATOM 227 O ILE A 13 10.200 1.378 -7.437 1.00 0.00 O ATOM 228 CB ILE A 13 12.900 3.175 -7.037 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.932 2.909 -8.542 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.669 2.071 -6.322 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.403 1.475 -8.789 1.00 0.00 C ATOM 0 H ILE A 13 12.371 3.576 -4.659 1.00 0.00 H new ATOM 0 HA ILE A 13 10.848 3.831 -7.225 1.00 0.00 H new ATOM 0 HB ILE A 13 13.367 4.136 -6.820 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.941 3.058 -8.971 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.602 3.614 -9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.698 2.052 -6.682 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.663 2.260 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.197 1.109 -6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.428 1.280 -9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.402 1.343 -8.373 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.716 0.778 -8.309 1.00 0.00 H new ATOM 243 N ALA A 14 10.948 1.165 -5.382 1.00 0.00 N ATOM 244 CA ALA A 14 10.350 -0.184 -5.256 1.00 0.00 C ATOM 245 C ALA A 14 8.875 -0.078 -4.902 1.00 0.00 C ATOM 246 O ALA A 14 8.206 -1.075 -4.841 1.00 0.00 O ATOM 247 CB ALA A 14 11.095 -0.872 -4.113 1.00 0.00 C ATOM 0 H ALA A 14 11.447 1.498 -4.557 1.00 0.00 H new ATOM 0 HA ALA A 14 10.432 -0.738 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.696 -1.877 -3.971 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.156 -0.934 -4.355 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.965 -0.297 -3.196 1.00 0.00 H new ATOM 253 N VAL A 15 8.365 1.105 -4.648 1.00 0.00 N ATOM 254 CA VAL A 15 6.920 1.232 -4.285 1.00 0.00 C ATOM 255 C VAL A 15 6.062 0.221 -5.069 1.00 0.00 C ATOM 256 O VAL A 15 5.308 -0.524 -4.478 1.00 0.00 O ATOM 257 CB VAL A 15 6.538 2.677 -4.636 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.024 2.857 -4.512 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.237 3.640 -3.670 1.00 0.00 C ATOM 0 H VAL A 15 8.885 1.982 -4.677 1.00 0.00 H new ATOM 0 HA VAL A 15 6.747 1.017 -3.230 1.00 0.00 H new ATOM 0 HB VAL A 15 6.848 2.889 -5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.758 3.884 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.519 2.175 -5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.714 2.641 -3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.966 4.666 -3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.926 3.420 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.317 3.520 -3.754 1.00 0.00 H new ATOM 269 N PRO A 16 6.195 0.210 -6.371 1.00 0.00 N ATOM 270 CA PRO A 16 5.403 -0.744 -7.185 1.00 0.00 C ATOM 271 C PRO A 16 5.896 -2.175 -6.969 1.00 0.00 C ATOM 272 O PRO A 16 5.110 -3.097 -6.859 1.00 0.00 O ATOM 273 CB PRO A 16 5.654 -0.287 -8.622 1.00 0.00 C ATOM 274 CG PRO A 16 6.964 0.436 -8.575 1.00 0.00 C ATOM 275 CD PRO A 16 7.071 1.051 -7.204 1.00 0.00 C ATOM 0 HA PRO A 16 4.344 -0.750 -6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.696 -1.136 -9.305 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.855 0.366 -8.974 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.791 -0.250 -8.757 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.010 1.203 -9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.099 1.041 -6.840 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.744 2.091 -7.205 1.00 0.00 H new ATOM 283 N VAL A 17 7.184 -2.365 -6.902 1.00 0.00 N ATOM 284 CA VAL A 17 7.723 -3.735 -6.689 1.00 0.00 C ATOM 285 C VAL A 17 7.276 -4.254 -5.322 1.00 0.00 C ATOM 286 O VAL A 17 7.078 -5.435 -5.131 1.00 0.00 O ATOM 287 CB VAL A 17 9.248 -3.593 -6.749 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.883 -4.973 -6.940 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.639 -2.695 -7.929 1.00 0.00 C ATOM 0 H VAL A 17 7.886 -1.630 -6.986 1.00 0.00 H new ATOM 0 HA VAL A 17 7.366 -4.443 -7.437 1.00 0.00 H new ATOM 0 HB VAL A 17 9.602 -3.149 -5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.967 -4.872 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.611 -5.617 -6.104 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.523 -5.414 -7.870 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.724 -2.597 -7.968 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.281 -3.139 -8.858 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.190 -1.710 -7.801 1.00 0.00 H new ATOM 299 N VAL A 18 7.103 -3.383 -4.372 1.00 0.00 N ATOM 300 CA VAL A 18 6.653 -3.841 -3.040 1.00 0.00 C ATOM 301 C VAL A 18 5.292 -4.498 -3.213 1.00 0.00 C ATOM 302 O VAL A 18 5.050 -5.590 -2.750 1.00 0.00 O ATOM 303 CB VAL A 18 6.551 -2.568 -2.195 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.110 -2.928 -0.779 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.916 -1.878 -2.136 1.00 0.00 C ATOM 0 H VAL A 18 7.254 -2.378 -4.463 1.00 0.00 H new ATOM 0 HA VAL A 18 7.321 -4.562 -2.569 1.00 0.00 H new ATOM 0 HB VAL A 18 5.821 -1.896 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.038 -2.021 -0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.137 -3.418 -0.814 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.840 -3.602 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.840 -0.972 -1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.645 -2.552 -1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.236 -1.617 -3.145 1.00 0.00 H new ATOM 315 N SER A 19 4.411 -3.839 -3.893 1.00 0.00 N ATOM 316 CA SER A 19 3.068 -4.412 -4.127 1.00 0.00 C ATOM 317 C SER A 19 3.184 -5.763 -4.838 1.00 0.00 C ATOM 318 O SER A 19 2.381 -6.648 -4.635 1.00 0.00 O ATOM 319 CB SER A 19 2.396 -3.379 -5.022 1.00 0.00 C ATOM 320 OG SER A 19 2.872 -2.087 -4.664 1.00 0.00 O ATOM 0 H SER A 19 4.565 -2.917 -4.302 1.00 0.00 H new ATOM 0 HA SER A 19 2.511 -4.600 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.616 -3.586 -6.069 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.313 -3.428 -4.908 1.00 0.00 H new ATOM 0 HG SER A 19 2.448 -1.412 -5.235 1.00 0.00 H new ATOM 326 N THR A 20 4.159 -5.933 -5.679 1.00 0.00 N ATOM 327 CA THR A 20 4.286 -7.228 -6.392 1.00 0.00 C ATOM 328 C THR A 20 5.042 -8.253 -5.534 1.00 0.00 C ATOM 329 O THR A 20 4.826 -9.445 -5.644 1.00 0.00 O ATOM 330 CB THR A 20 5.072 -6.876 -7.650 1.00 0.00 C ATOM 331 OG1 THR A 20 5.576 -5.550 -7.522 1.00 0.00 O ATOM 332 CG2 THR A 20 4.156 -6.967 -8.873 1.00 0.00 C ATOM 0 H THR A 20 4.870 -5.236 -5.903 1.00 0.00 H new ATOM 0 HA THR A 20 3.322 -7.684 -6.616 1.00 0.00 H new ATOM 0 HB THR A 20 5.900 -7.574 -7.776 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.498 -5.086 -8.382 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.721 -6.715 -9.770 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.768 -7.982 -8.962 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.326 -6.270 -8.759 1.00 0.00 H new ATOM 340 N LEU A 21 5.932 -7.810 -4.697 1.00 0.00 N ATOM 341 CA LEU A 21 6.703 -8.773 -3.860 1.00 0.00 C ATOM 342 C LEU A 21 5.974 -9.057 -2.549 1.00 0.00 C ATOM 343 O LEU A 21 6.138 -10.104 -1.955 1.00 0.00 O ATOM 344 CB LEU A 21 8.040 -8.089 -3.578 1.00 0.00 C ATOM 345 CG LEU A 21 9.162 -9.132 -3.604 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.198 -9.818 -4.972 1.00 0.00 C ATOM 347 CD2 LEU A 21 10.508 -8.447 -3.343 1.00 0.00 C ATOM 0 H LEU A 21 6.161 -6.826 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 21 6.829 -9.729 -4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.230 -7.316 -4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.010 -7.595 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 21 8.976 -9.877 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.997 -10.559 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.243 -10.310 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.379 -9.074 -5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.305 -9.191 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.691 -7.699 -4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.487 -7.963 -2.367 1.00 0.00 H new ATOM 359 N PHE A 22 5.184 -8.143 -2.081 1.00 0.00 N ATOM 360 CA PHE A 22 4.470 -8.382 -0.805 1.00 0.00 C ATOM 361 C PHE A 22 3.046 -8.822 -1.088 1.00 0.00 C ATOM 362 O PHE A 22 2.215 -8.024 -1.470 1.00 0.00 O ATOM 363 CB PHE A 22 4.463 -7.048 -0.064 1.00 0.00 C ATOM 364 CG PHE A 22 5.380 -7.131 1.130 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.643 -7.721 1.003 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.966 -6.620 2.366 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.493 -7.801 2.112 1.00 0.00 C ATOM 368 CE2 PHE A 22 5.816 -6.698 3.474 1.00 0.00 C ATOM 369 CZ PHE A 22 7.079 -7.289 3.347 1.00 0.00 C ATOM 0 H PHE A 22 5.001 -7.243 -2.524 1.00 0.00 H new ATOM 0 HA PHE A 22 4.953 -9.162 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.787 -6.248 -0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.451 -6.804 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.962 -8.115 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.991 -6.166 2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.467 -8.257 2.015 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.498 -6.302 4.427 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.735 -7.350 4.203 1.00 0.00 H new