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+ -149:sc= -0.154 (180deg=-1.66!) USER MOD Single : A 19 SER OG : rot 103:sc= 1.34 USER MOD Single : A 20 THR OG1 : rot 97:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.177 5.633 2.986 1.00 0.00 N ATOM 31 CA PHE A 3 23.281 4.518 2.579 1.00 0.00 C ATOM 32 C PHE A 3 21.833 4.874 2.884 1.00 0.00 C ATOM 33 O PHE A 3 20.938 4.499 2.165 1.00 0.00 O ATOM 34 CB PHE A 3 23.706 3.308 3.412 1.00 0.00 C ATOM 35 CG PHE A 3 24.747 2.516 2.655 1.00 0.00 C ATOM 36 CD1 PHE A 3 26.002 3.078 2.388 1.00 0.00 C ATOM 37 CD2 PHE A 3 24.454 1.218 2.219 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.961 2.342 1.685 1.00 0.00 C ATOM 39 CE2 PHE A 3 25.415 0.483 1.518 1.00 0.00 C ATOM 40 CZ PHE A 3 26.669 1.044 1.250 1.00 0.00 C ATOM 0 HA PHE A 3 23.355 4.316 1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.109 3.636 4.370 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.842 2.680 3.628 1.00 0.00 H new ATOM 0 HD1 PHE A 3 26.229 4.079 2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 3 23.486 0.785 2.424 1.00 0.00 H new ATOM 0 HE1 PHE A 3 27.928 2.776 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 3 25.189 -0.519 1.183 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.411 0.476 0.708 1.00 0.00 H new ATOM 50 N LYS A 4 21.590 5.586 3.950 1.00 0.00 N ATOM 51 CA LYS A 4 20.186 5.945 4.295 1.00 0.00 C ATOM 52 C LYS A 4 19.483 6.572 3.094 1.00 0.00 C ATOM 53 O LYS A 4 18.305 6.359 2.880 1.00 0.00 O ATOM 54 CB LYS A 4 20.286 6.954 5.442 1.00 0.00 C ATOM 55 CG LYS A 4 20.506 6.214 6.766 1.00 0.00 C ATOM 56 CD LYS A 4 19.330 5.265 7.026 1.00 0.00 C ATOM 57 CE LYS A 4 19.055 5.173 8.534 1.00 0.00 C ATOM 58 NZ LYS A 4 20.396 5.078 9.184 1.00 0.00 N ATOM 0 H LYS A 4 22.300 5.933 4.595 1.00 0.00 H new ATOM 0 HA LYS A 4 19.606 5.067 4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.109 7.645 5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.375 7.550 5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.439 5.652 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 4 20.597 6.929 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.441 5.623 6.507 1.00 0.00 H new ATOM 0 HD3 LYS A 4 19.555 4.276 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 4 18.510 6.049 8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.444 4.301 8.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 20.320 4.515 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 21.066 4.620 8.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.737 6.032 9.417 1.00 0.00 H new ATOM 72 N ASP A 5 20.179 7.340 2.308 1.00 0.00 N ATOM 73 CA ASP A 5 19.518 7.956 1.127 1.00 0.00 C ATOM 74 C ASP A 5 19.304 6.883 0.079 1.00 0.00 C ATOM 75 O ASP A 5 18.272 6.818 -0.559 1.00 0.00 O ATOM 76 CB ASP A 5 20.470 9.031 0.614 1.00 0.00 C ATOM 77 CG ASP A 5 19.964 10.397 1.077 1.00 0.00 C ATOM 78 OD1 ASP A 5 19.701 10.534 2.263 1.00 0.00 O ATOM 79 OD2 ASP A 5 19.818 11.274 0.245 1.00 0.00 O ATOM 0 H ASP A 5 21.166 7.567 2.429 1.00 0.00 H new ATOM 0 HA ASP A 5 18.549 8.392 1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.478 8.854 0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.526 8.998 -0.474 1.00 0.00 H new ATOM 85 N ILE A 6 20.261 6.023 -0.086 1.00 0.00 N ATOM 86 CA ILE A 6 20.100 4.934 -1.077 1.00 0.00 C ATOM 87 C ILE A 6 18.933 4.054 -0.639 1.00 0.00 C ATOM 88 O ILE A 6 18.075 3.712 -1.425 1.00 0.00 O ATOM 89 CB ILE A 6 21.418 4.154 -1.047 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.596 5.129 -1.114 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.488 3.212 -2.251 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.622 4.614 -2.124 1.00 0.00 C ATOM 0 H ILE A 6 21.146 6.027 0.421 1.00 0.00 H new ATOM 0 HA ILE A 6 19.889 5.296 -2.083 1.00 0.00 H new ATOM 0 HB ILE A 6 21.467 3.577 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.247 6.119 -1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.056 5.230 -0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.427 2.659 -2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.653 2.512 -2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.434 3.793 -3.171 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.462 5.306 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.979 3.632 -1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 6 23.157 4.536 -3.107 1.00 0.00 H new ATOM 104 N ILE A 7 18.884 3.704 0.616 1.00 0.00 N ATOM 105 CA ILE A 7 17.759 2.866 1.100 1.00 0.00 C ATOM 106 C ILE A 7 16.457 3.615 0.845 1.00 0.00 C ATOM 107 O ILE A 7 15.469 3.042 0.432 1.00 0.00 O ATOM 108 CB ILE A 7 17.998 2.680 2.603 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.425 2.181 2.843 1.00 0.00 C ATOM 110 CG2 ILE A 7 17.012 1.650 3.158 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.401 1.017 3.832 1.00 0.00 C ATOM 0 H ILE A 7 19.573 3.962 1.323 1.00 0.00 H new ATOM 0 HA ILE A 7 17.698 1.901 0.597 1.00 0.00 H new ATOM 0 HB ILE A 7 17.854 3.637 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.873 1.862 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.043 2.990 3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 7 17.184 1.520 4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.992 1.998 2.995 1.00 0.00 H new ATOM 0 HG23 ILE A 7 17.156 0.697 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.418 0.663 4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.971 1.351 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.798 0.206 3.425 1.00 0.00 H new ATOM 123 N ARG A 8 16.451 4.897 1.075 1.00 0.00 N ATOM 124 CA ARG A 8 15.218 5.680 0.826 1.00 0.00 C ATOM 125 C ARG A 8 14.858 5.564 -0.650 1.00 0.00 C ATOM 126 O ARG A 8 13.723 5.317 -1.008 1.00 0.00 O ATOM 127 CB ARG A 8 15.576 7.124 1.188 1.00 0.00 C ATOM 128 CG ARG A 8 14.306 7.978 1.227 1.00 0.00 C ATOM 129 CD ARG A 8 14.691 9.458 1.314 1.00 0.00 C ATOM 130 NE ARG A 8 15.410 9.602 2.611 1.00 0.00 N ATOM 131 CZ ARG A 8 16.670 9.982 2.618 1.00 0.00 C ATOM 132 NH1 ARG A 8 17.004 11.149 2.105 1.00 0.00 N ATOM 133 NH2 ARG A 8 17.594 9.190 3.120 1.00 0.00 N ATOM 0 H ARG A 8 17.246 5.433 1.424 1.00 0.00 H new ATOM 0 HA ARG A 8 14.364 5.332 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.075 7.153 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.276 7.529 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.706 7.799 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.693 7.699 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.327 9.749 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.808 10.097 1.281 1.00 0.00 H new ATOM 0 HE ARG A 8 14.928 9.407 3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.287 11.754 1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.979 11.447 2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.333 8.282 3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.570 9.485 3.125 1.00 0.00 H new ATOM 147 N ALA A 9 15.822 5.730 -1.510 1.00 0.00 N ATOM 148 CA ALA A 9 15.534 5.613 -2.964 1.00 0.00 C ATOM 149 C ALA A 9 15.049 4.205 -3.257 1.00 0.00 C ATOM 150 O ALA A 9 14.095 4.004 -3.979 1.00 0.00 O ATOM 151 CB ALA A 9 16.860 5.868 -3.677 1.00 0.00 C ATOM 0 H ALA A 9 16.791 5.940 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 9 14.768 6.316 -3.292 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.713 5.796 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.222 6.865 -3.426 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.592 5.126 -3.360 1.00 0.00 H new ATOM 157 N ILE A 10 15.698 3.228 -2.699 1.00 0.00 N ATOM 158 CA ILE A 10 15.271 1.831 -2.944 1.00 0.00 C ATOM 159 C ILE A 10 13.857 1.646 -2.406 1.00 0.00 C ATOM 160 O ILE A 10 13.029 1.003 -3.012 1.00 0.00 O ATOM 161 CB ILE A 10 16.268 0.956 -2.182 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.682 1.210 -2.709 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.920 -0.520 -2.383 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.189 -0.043 -3.423 1.00 0.00 C ATOM 0 H ILE A 10 16.505 3.337 -2.085 1.00 0.00 H new ATOM 0 HA ILE A 10 15.258 1.571 -4.002 1.00 0.00 H new ATOM 0 HB ILE A 10 16.219 1.203 -1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.680 2.057 -3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.348 1.468 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.633 -1.139 -1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.914 -0.711 -2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.965 -0.763 -3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.196 0.135 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.206 -0.879 -2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.527 -0.280 -4.256 1.00 0.00 H new ATOM 176 N ARG A 11 13.566 2.211 -1.277 1.00 0.00 N ATOM 177 CA ARG A 11 12.197 2.067 -0.732 1.00 0.00 C ATOM 178 C ARG A 11 11.221 2.723 -1.698 1.00 0.00 C ATOM 179 O ARG A 11 10.156 2.208 -1.970 1.00 0.00 O ATOM 180 CB ARG A 11 12.205 2.799 0.613 1.00 0.00 C ATOM 181 CG ARG A 11 10.793 2.811 1.211 1.00 0.00 C ATOM 182 CD ARG A 11 10.129 1.442 1.006 1.00 0.00 C ATOM 183 NE ARG A 11 8.800 1.548 1.667 1.00 0.00 N ATOM 184 CZ ARG A 11 7.716 1.662 0.931 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.272 0.616 0.257 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.091 2.823 0.859 1.00 0.00 N ATOM 0 H ARG A 11 14.211 2.763 -0.711 1.00 0.00 H new ATOM 0 HA ARG A 11 11.899 1.027 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.895 2.309 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.561 3.820 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.841 3.047 2.274 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.195 3.590 0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.024 1.210 -0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.726 0.645 1.449 1.00 0.00 H new ATOM 0 HE ARG A 11 8.730 1.532 2.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.769 -0.273 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.432 0.697 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.449 3.628 1.373 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.250 2.915 0.289 1.00 0.00 H new ATOM 200 N ARG A 12 11.576 3.859 -2.217 1.00 0.00 N ATOM 201 CA ARG A 12 10.667 4.552 -3.164 1.00 0.00 C ATOM 202 C ARG A 12 10.575 3.775 -4.472 1.00 0.00 C ATOM 203 O ARG A 12 9.514 3.660 -5.057 1.00 0.00 O ATOM 204 CB ARG A 12 11.293 5.923 -3.415 1.00 0.00 C ATOM 205 CG ARG A 12 10.542 6.990 -2.616 1.00 0.00 C ATOM 206 CD ARG A 12 9.619 7.778 -3.553 1.00 0.00 C ATOM 207 NE ARG A 12 8.790 6.752 -4.249 1.00 0.00 N ATOM 208 CZ ARG A 12 8.590 6.843 -5.548 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.248 8.006 -6.073 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.734 5.777 -6.315 1.00 0.00 N ATOM 0 H ARG A 12 12.456 4.338 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 12 9.658 4.635 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.344 5.912 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.258 6.160 -4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.959 6.522 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.250 7.664 -2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.994 8.475 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.194 8.368 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 12 8.379 5.982 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.141 8.824 -5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.091 8.086 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.000 4.883 -5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.579 5.848 -7.321 1.00 0.00 H new ATOM 224 N ILE A 13 11.665 3.261 -4.952 1.00 0.00 N ATOM 225 CA ILE A 13 11.611 2.512 -6.229 1.00 0.00 C ATOM 226 C ILE A 13 10.982 1.140 -5.987 1.00 0.00 C ATOM 227 O ILE A 13 10.371 0.562 -6.863 1.00 0.00 O ATOM 228 CB ILE A 13 13.069 2.394 -6.692 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.110 1.979 -8.163 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.810 1.354 -5.858 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.537 0.515 -8.263 1.00 0.00 C ATOM 0 H ILE A 13 12.586 3.326 -4.519 1.00 0.00 H new ATOM 0 HA ILE A 13 11.004 3.007 -6.987 1.00 0.00 H new ATOM 0 HB ILE A 13 13.553 3.363 -6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.129 2.116 -8.619 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.808 2.612 -8.712 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.843 1.283 -6.199 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.794 1.650 -4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.323 0.385 -5.969 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.567 0.216 -9.311 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.526 0.394 -7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.822 -0.110 -7.728 1.00 0.00 H new ATOM 243 N ALA A 14 11.127 0.609 -4.806 1.00 0.00 N ATOM 244 CA ALA A 14 10.541 -0.725 -4.524 1.00 0.00 C ATOM 245 C ALA A 14 9.065 -0.605 -4.164 1.00 0.00 C ATOM 246 O ALA A 14 8.379 -1.593 -4.091 1.00 0.00 O ATOM 247 CB ALA A 14 11.318 -1.278 -3.331 1.00 0.00 C ATOM 0 H ALA A 14 11.625 1.041 -4.028 1.00 0.00 H new ATOM 0 HA ALA A 14 10.609 -1.374 -5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.933 -2.264 -3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.374 -1.357 -3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.202 -0.608 -2.479 1.00 0.00 H new ATOM 253 N VAL A 15 8.566 0.577 -3.917 1.00 0.00 N ATOM 254 CA VAL A 15 7.127 0.696 -3.550 1.00 0.00 C ATOM 255 C VAL A 15 6.251 -0.147 -4.494 1.00 0.00 C ATOM 256 O VAL A 15 5.463 -0.949 -4.038 1.00 0.00 O ATOM 257 CB VAL A 15 6.790 2.187 -3.665 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.282 2.392 -3.505 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.519 2.963 -2.566 1.00 0.00 C ATOM 0 H VAL A 15 9.085 1.454 -3.953 1.00 0.00 H new ATOM 0 HA VAL A 15 6.936 0.324 -2.543 1.00 0.00 H new ATOM 0 HB VAL A 15 7.105 2.548 -4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.048 3.453 -3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.755 1.843 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.967 2.026 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.279 4.023 -2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.204 2.594 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.595 2.825 -2.676 1.00 0.00 H new ATOM 269 N PRO A 16 6.402 0.054 -5.778 1.00 0.00 N ATOM 270 CA PRO A 16 5.587 -0.719 -6.745 1.00 0.00 C ATOM 271 C PRO A 16 6.004 -2.188 -6.746 1.00 0.00 C ATOM 272 O PRO A 16 5.177 -3.076 -6.803 1.00 0.00 O ATOM 273 CB PRO A 16 5.889 -0.058 -8.087 1.00 0.00 C ATOM 274 CG PRO A 16 7.225 0.590 -7.906 1.00 0.00 C ATOM 275 CD PRO A 16 7.317 0.986 -6.454 1.00 0.00 C ATOM 0 HA PRO A 16 4.523 -0.711 -6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.912 -0.792 -8.892 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.126 0.676 -8.346 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.028 -0.097 -8.172 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.324 1.462 -8.553 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.335 0.891 -6.077 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.016 2.023 -6.302 1.00 0.00 H new ATOM 283 N VAL A 17 7.271 -2.458 -6.682 1.00 0.00 N ATOM 284 CA VAL A 17 7.710 -3.875 -6.680 1.00 0.00 C ATOM 285 C VAL A 17 7.134 -4.576 -5.451 1.00 0.00 C ATOM 286 O VAL A 17 6.615 -5.666 -5.533 1.00 0.00 O ATOM 287 CB VAL A 17 9.241 -3.829 -6.616 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.811 -5.213 -6.934 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.769 -2.821 -7.643 1.00 0.00 C ATOM 0 H VAL A 17 8.018 -1.765 -6.631 1.00 0.00 H new ATOM 0 HA VAL A 17 7.371 -4.423 -7.559 1.00 0.00 H new ATOM 0 HB VAL A 17 9.548 -3.527 -5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.899 -5.178 -6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.440 -5.935 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.500 -5.514 -7.934 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.858 -2.790 -7.596 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.458 -3.123 -8.643 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.368 -1.832 -7.422 1.00 0.00 H new ATOM 299 N VAL A 18 7.220 -3.952 -4.319 1.00 0.00 N ATOM 300 CA VAL A 18 6.682 -4.570 -3.084 1.00 0.00 C ATOM 301 C VAL A 18 5.182 -4.815 -3.237 1.00 0.00 C ATOM 302 O VAL A 18 4.687 -5.877 -2.933 1.00 0.00 O ATOM 303 CB VAL A 18 6.967 -3.535 -1.990 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.342 -3.982 -0.669 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.480 -3.392 -1.809 1.00 0.00 C ATOM 0 H VAL A 18 7.643 -3.032 -4.194 1.00 0.00 H new ATOM 0 HA VAL A 18 7.131 -5.537 -2.856 1.00 0.00 H new ATOM 0 HB VAL A 18 6.536 -2.578 -2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.550 -3.240 0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.264 -4.084 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.765 -4.942 -0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.685 -2.656 -1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.904 -4.354 -1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.929 -3.064 -2.746 1.00 0.00 H new ATOM 315 N SER A 19 4.456 -3.845 -3.697 1.00 0.00 N ATOM 316 CA SER A 19 2.990 -4.030 -3.854 1.00 0.00 C ATOM 317 C SER A 19 2.676 -5.148 -4.855 1.00 0.00 C ATOM 318 O SER A 19 1.625 -5.753 -4.803 1.00 0.00 O ATOM 319 CB SER A 19 2.492 -2.685 -4.372 1.00 0.00 C ATOM 320 OG SER A 19 3.031 -1.643 -3.561 1.00 0.00 O ATOM 0 H SER A 19 4.812 -2.930 -3.972 1.00 0.00 H new ATOM 0 HA SER A 19 2.511 -4.322 -2.920 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.793 -2.547 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.403 -2.654 -4.349 1.00 0.00 H new ATOM 0 HG SER A 19 3.767 -1.205 -4.038 1.00 0.00 H new ATOM 326 N THR A 20 3.555 -5.421 -5.773 1.00 0.00 N ATOM 327 CA THR A 20 3.260 -6.487 -6.763 1.00 0.00 C ATOM 328 C THR A 20 3.955 -7.805 -6.387 1.00 0.00 C ATOM 329 O THR A 20 3.526 -8.871 -6.781 1.00 0.00 O ATOM 330 CB THR A 20 3.799 -5.932 -8.081 1.00 0.00 C ATOM 331 OG1 THR A 20 3.586 -4.523 -8.115 1.00 0.00 O ATOM 332 CG2 THR A 20 3.068 -6.588 -9.256 1.00 0.00 C ATOM 0 H THR A 20 4.457 -4.957 -5.881 1.00 0.00 H new ATOM 0 HA THR A 20 2.197 -6.724 -6.815 1.00 0.00 H new ATOM 0 HB THR A 20 4.865 -6.146 -8.159 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.405 -4.062 -7.838 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.455 -6.189 -10.194 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.226 -7.666 -9.227 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.001 -6.376 -9.185 1.00 0.00 H new ATOM 340 N LEU A 21 5.020 -7.752 -5.643 1.00 0.00 N ATOM 341 CA LEU A 21 5.715 -9.016 -5.274 1.00 0.00 C ATOM 342 C LEU A 21 5.338 -9.430 -3.859 1.00 0.00 C ATOM 343 O LEU A 21 5.229 -10.600 -3.549 1.00 0.00 O ATOM 344 CB LEU A 21 7.212 -8.707 -5.350 1.00 0.00 C ATOM 345 CG LEU A 21 7.733 -9.027 -6.756 1.00 0.00 C ATOM 346 CD1 LEU A 21 7.240 -7.968 -7.746 1.00 0.00 C ATOM 347 CD2 LEU A 21 9.264 -9.035 -6.743 1.00 0.00 C ATOM 0 H LEU A 21 5.438 -6.897 -5.276 1.00 0.00 H new ATOM 0 HA LEU A 21 5.438 -9.834 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.389 -7.657 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.753 -9.295 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 21 7.363 -10.006 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.613 -8.200 -8.743 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.150 -7.961 -7.759 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.605 -6.987 -7.441 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.635 -9.262 -7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.630 -8.056 -6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.618 -9.792 -6.043 1.00 0.00 H new ATOM 359 N PHE A 22 5.141 -8.490 -2.988 1.00 0.00 N ATOM 360 CA PHE A 22 4.777 -8.843 -1.604 1.00 0.00 C ATOM 361 C PHE A 22 3.266 -8.797 -1.460 1.00 0.00 C ATOM 362 O PHE A 22 2.661 -7.749 -1.553 1.00 0.00 O ATOM 363 CB PHE A 22 5.431 -7.784 -0.718 1.00 0.00 C ATOM 364 CG PHE A 22 6.937 -7.914 -0.783 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.529 -9.022 -1.408 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.746 -6.924 -0.212 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.921 -9.135 -1.462 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.140 -7.038 -0.266 1.00 0.00 C ATOM 369 CZ PHE A 22 9.728 -8.143 -0.892 1.00 0.00 C ATOM 0 H PHE A 22 5.217 -7.491 -3.178 1.00 0.00 H new ATOM 0 HA PHE A 22 5.110 -9.844 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.129 -6.789 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.092 -7.899 0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.908 -9.788 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.293 -6.071 0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.375 -9.988 -1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.762 -6.273 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.804 -8.230 -0.935 1.00 0.00 H new