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+ -154:sc= -0.774 (180deg=-2.79!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.038 USER MOD Single : A 20 THR OG1 : rot -74:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.006 4.184 3.473 1.00 0.00 N ATOM 31 CA PHE A 3 23.114 3.697 2.376 1.00 0.00 C ATOM 32 C PHE A 3 21.643 3.798 2.766 1.00 0.00 C ATOM 33 O PHE A 3 20.782 3.867 1.918 1.00 0.00 O ATOM 34 CB PHE A 3 23.488 2.232 2.176 1.00 0.00 C ATOM 35 CG PHE A 3 24.553 2.124 1.111 1.00 0.00 C ATOM 36 CD1 PHE A 3 24.277 2.542 -0.197 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.815 1.609 1.431 1.00 0.00 C ATOM 38 CE1 PHE A 3 25.264 2.443 -1.184 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.801 1.510 0.442 1.00 0.00 C ATOM 40 CZ PHE A 3 26.526 1.928 -0.865 1.00 0.00 C ATOM 0 HA PHE A 3 23.243 4.295 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.851 1.807 3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.608 1.658 1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 3 23.304 2.940 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.028 1.288 2.440 1.00 0.00 H new ATOM 0 HE1 PHE A 3 25.052 2.764 -2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 3 27.774 1.111 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.287 1.853 -1.627 1.00 0.00 H new ATOM 50 N LYS A 4 21.347 3.783 4.037 1.00 0.00 N ATOM 51 CA LYS A 4 19.923 3.867 4.479 1.00 0.00 C ATOM 52 C LYS A 4 19.165 4.937 3.687 1.00 0.00 C ATOM 53 O LYS A 4 17.988 4.805 3.426 1.00 0.00 O ATOM 54 CB LYS A 4 19.980 4.236 5.964 1.00 0.00 C ATOM 55 CG LYS A 4 20.866 5.470 6.165 1.00 0.00 C ATOM 56 CD LYS A 4 19.989 6.664 6.551 1.00 0.00 C ATOM 57 CE LYS A 4 20.351 7.895 5.702 1.00 0.00 C ATOM 58 NZ LYS A 4 21.834 7.862 5.520 1.00 0.00 N ATOM 0 H LYS A 4 22.030 3.716 4.791 1.00 0.00 H new ATOM 0 HA LYS A 4 19.396 2.928 4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 4 18.975 4.435 6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.373 3.398 6.540 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.604 5.279 6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.417 5.689 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.938 6.412 6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.121 6.893 7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.841 7.866 4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 4 20.041 8.814 6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.186 8.828 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.280 7.467 6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.070 7.268 4.700 1.00 0.00 H new ATOM 72 N ASP A 5 19.824 5.990 3.289 1.00 0.00 N ATOM 73 CA ASP A 5 19.114 7.039 2.506 1.00 0.00 C ATOM 74 C ASP A 5 18.827 6.507 1.116 1.00 0.00 C ATOM 75 O ASP A 5 17.741 6.670 0.591 1.00 0.00 O ATOM 76 CB ASP A 5 20.063 8.231 2.424 1.00 0.00 C ATOM 77 CG ASP A 5 19.735 9.038 1.169 1.00 0.00 C ATOM 78 OD1 ASP A 5 20.623 9.210 0.359 1.00 0.00 O ATOM 79 OD2 ASP A 5 18.600 9.473 1.044 1.00 0.00 O ATOM 0 H ASP A 5 20.812 6.168 3.469 1.00 0.00 H new ATOM 0 HA ASP A 5 18.169 7.324 2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.961 8.856 3.311 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.097 7.888 2.392 1.00 0.00 H new ATOM 85 N ILE A 6 19.779 5.851 0.530 1.00 0.00 N ATOM 86 CA ILE A 6 19.558 5.279 -0.816 1.00 0.00 C ATOM 87 C ILE A 6 18.486 4.205 -0.702 1.00 0.00 C ATOM 88 O ILE A 6 17.642 4.060 -1.564 1.00 0.00 O ATOM 89 CB ILE A 6 20.898 4.667 -1.229 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.024 5.669 -0.964 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.876 4.327 -2.721 1.00 0.00 C ATOM 92 CD1 ILE A 6 22.965 5.700 -2.170 1.00 0.00 C ATOM 0 H ILE A 6 20.704 5.686 0.927 1.00 0.00 H new ATOM 0 HA ILE A 6 19.229 6.016 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 6 21.066 3.759 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 6 21.609 6.661 -0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 6 22.574 5.387 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.833 3.892 -3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.078 3.612 -2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.702 5.235 -3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 6 23.769 6.413 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.388 4.708 -2.327 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.409 6.002 -3.058 1.00 0.00 H new ATOM 104 N ILE A 7 18.505 3.460 0.368 1.00 0.00 N ATOM 105 CA ILE A 7 17.476 2.407 0.546 1.00 0.00 C ATOM 106 C ILE A 7 16.098 3.057 0.446 1.00 0.00 C ATOM 107 O ILE A 7 15.194 2.524 -0.167 1.00 0.00 O ATOM 108 CB ILE A 7 17.720 1.832 1.944 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.160 1.321 2.046 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.761 0.667 2.199 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.146 -0.188 2.294 1.00 0.00 C ATOM 0 H ILE A 7 19.187 3.537 1.122 1.00 0.00 H new ATOM 0 HA ILE A 7 17.527 1.620 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 7 17.552 2.615 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.703 1.545 1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.682 1.829 2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.938 0.261 3.195 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.732 1.021 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.928 -0.112 1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.170 -0.554 2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.618 -0.399 3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.640 -0.688 1.468 1.00 0.00 H new ATOM 123 N ARG A 8 15.933 4.216 1.022 1.00 0.00 N ATOM 124 CA ARG A 8 14.614 4.894 0.922 1.00 0.00 C ATOM 125 C ARG A 8 14.320 5.152 -0.547 1.00 0.00 C ATOM 126 O ARG A 8 13.242 4.885 -1.035 1.00 0.00 O ATOM 127 CB ARG A 8 14.761 6.222 1.661 1.00 0.00 C ATOM 128 CG ARG A 8 15.139 5.961 3.125 1.00 0.00 C ATOM 129 CD ARG A 8 15.851 7.184 3.728 1.00 0.00 C ATOM 130 NE ARG A 8 16.155 8.098 2.589 1.00 0.00 N ATOM 131 CZ ARG A 8 15.654 9.313 2.576 1.00 0.00 C ATOM 132 NH1 ARG A 8 14.399 9.504 2.942 1.00 0.00 N ATOM 133 NH2 ARG A 8 16.408 10.328 2.202 1.00 0.00 N ATOM 0 H ARG A 8 16.647 4.717 1.551 1.00 0.00 H new ATOM 0 HA ARG A 8 13.806 4.298 1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.526 6.833 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.827 6.782 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.243 5.734 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.788 5.088 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.217 7.678 4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.765 6.887 4.242 1.00 0.00 H new ATOM 0 HE ARG A 8 16.749 7.781 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.826 8.711 3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.003 10.444 2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.376 10.169 1.924 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.023 11.272 2.191 1.00 0.00 H new ATOM 147 N ALA A 9 15.283 5.668 -1.258 1.00 0.00 N ATOM 148 CA ALA A 9 15.065 5.936 -2.704 1.00 0.00 C ATOM 149 C ALA A 9 14.697 4.639 -3.398 1.00 0.00 C ATOM 150 O ALA A 9 13.769 4.577 -4.179 1.00 0.00 O ATOM 151 CB ALA A 9 16.397 6.454 -3.241 1.00 0.00 C ATOM 0 H ALA A 9 16.206 5.914 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 9 14.263 6.655 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.301 6.670 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.674 7.364 -2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.168 5.698 -3.093 1.00 0.00 H new ATOM 157 N ILE A 10 15.415 3.596 -3.112 1.00 0.00 N ATOM 158 CA ILE A 10 15.096 2.300 -3.752 1.00 0.00 C ATOM 159 C ILE A 10 13.706 1.868 -3.306 1.00 0.00 C ATOM 160 O ILE A 10 12.940 1.325 -4.066 1.00 0.00 O ATOM 161 CB ILE A 10 16.163 1.320 -3.263 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.554 1.888 -3.550 1.00 0.00 C ATOM 163 CG2 ILE A 10 16.009 -0.016 -3.994 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.278 0.975 -4.540 1.00 0.00 C ATOM 0 H ILE A 10 16.205 3.585 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 10 15.096 2.351 -4.841 1.00 0.00 H new ATOM 0 HB ILE A 10 16.042 1.168 -2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.471 2.895 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.125 1.966 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.771 -0.712 -3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.020 -0.429 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.126 0.140 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.270 1.377 -4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.373 -0.023 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.708 0.920 -5.468 1.00 0.00 H new ATOM 176 N ARG A 11 13.360 2.122 -2.084 1.00 0.00 N ATOM 177 CA ARG A 11 12.004 1.742 -1.630 1.00 0.00 C ATOM 178 C ARG A 11 10.998 2.607 -2.379 1.00 0.00 C ATOM 179 O ARG A 11 9.925 2.168 -2.734 1.00 0.00 O ATOM 180 CB ARG A 11 11.969 2.035 -0.126 1.00 0.00 C ATOM 181 CG ARG A 11 10.521 2.003 0.379 1.00 0.00 C ATOM 182 CD ARG A 11 9.851 0.685 -0.034 1.00 0.00 C ATOM 183 NE ARG A 11 10.775 -0.393 0.420 1.00 0.00 N ATOM 184 CZ ARG A 11 10.439 -1.142 1.446 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.732 -0.740 2.670 1.00 0.00 N ATOM 186 NH2 ARG A 11 9.794 -2.277 1.245 1.00 0.00 N ATOM 0 H ARG A 11 13.951 2.572 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 11 11.764 0.696 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.567 1.298 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.411 3.011 0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.503 2.105 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.966 2.847 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.870 0.582 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.700 0.643 -1.113 1.00 0.00 H new ATOM 0 HE ARG A 11 11.661 -0.548 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.216 0.146 2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.474 -1.316 3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.559 -2.569 0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.531 -2.862 2.038 1.00 0.00 H new ATOM 200 N ARG A 12 11.344 3.837 -2.628 1.00 0.00 N ATOM 201 CA ARG A 12 10.414 4.733 -3.360 1.00 0.00 C ATOM 202 C ARG A 12 10.324 4.308 -4.818 1.00 0.00 C ATOM 203 O ARG A 12 9.268 4.367 -5.418 1.00 0.00 O ATOM 204 CB ARG A 12 11.020 6.130 -3.253 1.00 0.00 C ATOM 205 CG ARG A 12 10.814 6.676 -1.840 1.00 0.00 C ATOM 206 CD ARG A 12 9.659 7.684 -1.844 1.00 0.00 C ATOM 207 NE ARG A 12 8.575 7.039 -2.639 1.00 0.00 N ATOM 208 CZ ARG A 12 8.146 7.613 -3.742 1.00 0.00 C ATOM 209 NH1 ARG A 12 7.718 8.862 -3.698 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.153 6.944 -4.883 1.00 0.00 N ATOM 0 H ARG A 12 12.231 4.260 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 12 9.406 4.699 -2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.084 6.094 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.555 6.795 -3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.596 5.860 -1.152 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.727 7.155 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.325 7.903 -0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.964 8.630 -2.291 1.00 0.00 H new ATOM 0 HE ARG A 12 8.168 6.157 -2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.722 9.372 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.383 9.317 -4.548 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.491 5.982 -4.908 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.820 7.390 -5.738 1.00 0.00 H new ATOM 224 N ILE A 13 11.407 3.893 -5.400 1.00 0.00 N ATOM 225 CA ILE A 13 11.347 3.469 -6.821 1.00 0.00 C ATOM 226 C ILE A 13 10.783 2.057 -6.881 1.00 0.00 C ATOM 227 O ILE A 13 10.103 1.683 -7.815 1.00 0.00 O ATOM 228 CB ILE A 13 12.796 3.529 -7.332 1.00 0.00 C ATOM 229 CG1 ILE A 13 12.820 3.293 -8.842 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.647 2.468 -6.645 1.00 0.00 C ATOM 231 CD1 ILE A 13 11.838 4.241 -9.528 1.00 0.00 C ATOM 0 H ILE A 13 12.325 3.829 -4.959 1.00 0.00 H new ATOM 0 HA ILE A 13 10.705 4.101 -7.435 1.00 0.00 H new ATOM 0 HB ILE A 13 13.204 4.514 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.826 3.454 -9.229 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.556 2.259 -9.062 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.670 2.524 -7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.643 2.640 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.237 1.480 -6.856 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.858 4.069 -10.604 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.832 4.058 -9.150 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.122 5.272 -9.320 1.00 0.00 H new ATOM 243 N ALA A 14 11.041 1.274 -5.877 1.00 0.00 N ATOM 244 CA ALA A 14 10.502 -0.104 -5.866 1.00 0.00 C ATOM 245 C ALA A 14 9.068 -0.090 -5.359 1.00 0.00 C ATOM 246 O ALA A 14 8.450 -1.119 -5.281 1.00 0.00 O ATOM 247 CB ALA A 14 11.382 -0.899 -4.902 1.00 0.00 C ATOM 0 H ALA A 14 11.602 1.530 -5.065 1.00 0.00 H new ATOM 0 HA ALA A 14 10.505 -0.542 -6.864 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.030 -1.929 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.413 -0.885 -5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.332 -0.451 -3.910 1.00 0.00 H new ATOM 253 N VAL A 15 8.539 1.060 -5.004 1.00 0.00 N ATOM 254 CA VAL A 15 7.138 1.124 -4.494 1.00 0.00 C ATOM 255 C VAL A 15 6.231 0.130 -5.236 1.00 0.00 C ATOM 256 O VAL A 15 5.531 -0.639 -4.610 1.00 0.00 O ATOM 257 CB VAL A 15 6.685 2.567 -4.748 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.161 2.623 -4.863 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.134 3.453 -3.584 1.00 0.00 C ATOM 0 H VAL A 15 9.023 1.957 -5.047 1.00 0.00 H new ATOM 0 HA VAL A 15 7.081 0.856 -3.439 1.00 0.00 H new ATOM 0 HB VAL A 15 7.130 2.922 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.847 3.651 -5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.835 1.994 -5.691 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.713 2.264 -3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.813 4.479 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.689 3.090 -2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.220 3.422 -3.501 1.00 0.00 H new ATOM 269 N PRO A 16 6.258 0.164 -6.542 1.00 0.00 N ATOM 270 CA PRO A 16 5.400 -0.766 -7.311 1.00 0.00 C ATOM 271 C PRO A 16 5.850 -2.211 -7.093 1.00 0.00 C ATOM 272 O PRO A 16 5.043 -3.085 -6.836 1.00 0.00 O ATOM 273 CB PRO A 16 5.589 -0.322 -8.762 1.00 0.00 C ATOM 274 CG PRO A 16 6.906 0.387 -8.780 1.00 0.00 C ATOM 275 CD PRO A 16 7.063 1.030 -7.423 1.00 0.00 C ATOM 0 HA PRO A 16 4.353 -0.738 -7.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.591 -1.176 -9.439 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.782 0.337 -9.082 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.720 -0.311 -8.975 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.932 1.137 -9.570 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.107 1.062 -7.111 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.698 2.057 -7.420 1.00 0.00 H new ATOM 283 N VAL A 17 7.124 -2.466 -7.170 1.00 0.00 N ATOM 284 CA VAL A 17 7.618 -3.853 -6.950 1.00 0.00 C ATOM 285 C VAL A 17 7.324 -4.272 -5.512 1.00 0.00 C ATOM 286 O VAL A 17 7.080 -5.425 -5.227 1.00 0.00 O ATOM 287 CB VAL A 17 9.129 -3.795 -7.203 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.673 -5.213 -7.393 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.412 -2.976 -8.467 1.00 0.00 C ATOM 0 H VAL A 17 7.845 -1.775 -7.376 1.00 0.00 H new ATOM 0 HA VAL A 17 7.137 -4.578 -7.606 1.00 0.00 H new ATOM 0 HB VAL A 17 9.615 -3.326 -6.348 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.747 -5.170 -7.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.479 -5.801 -6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.181 -5.680 -8.246 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.487 -2.938 -8.643 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.921 -3.443 -9.321 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.029 -1.964 -8.338 1.00 0.00 H new ATOM 299 N VAL A 18 7.328 -3.348 -4.599 1.00 0.00 N ATOM 300 CA VAL A 18 7.027 -3.709 -3.199 1.00 0.00 C ATOM 301 C VAL A 18 5.600 -4.234 -3.155 1.00 0.00 C ATOM 302 O VAL A 18 5.325 -5.267 -2.595 1.00 0.00 O ATOM 303 CB VAL A 18 7.162 -2.405 -2.407 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.833 -2.658 -0.938 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.598 -1.883 -2.522 1.00 0.00 C ATOM 0 H VAL A 18 7.527 -2.361 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 18 7.686 -4.474 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 18 6.470 -1.666 -2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.930 -1.728 -0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.811 -3.028 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.522 -3.399 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.694 -0.955 -1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.288 -2.625 -2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.835 -1.697 -3.570 1.00 0.00 H new ATOM 315 N SER A 19 4.698 -3.530 -3.760 1.00 0.00 N ATOM 316 CA SER A 19 3.289 -3.987 -3.774 1.00 0.00 C ATOM 317 C SER A 19 3.185 -5.372 -4.426 1.00 0.00 C ATOM 318 O SER A 19 2.275 -6.129 -4.151 1.00 0.00 O ATOM 319 CB SER A 19 2.566 -2.940 -4.613 1.00 0.00 C ATOM 320 OG SER A 19 2.995 -1.640 -4.213 1.00 0.00 O ATOM 0 H SER A 19 4.875 -2.652 -4.249 1.00 0.00 H new ATOM 0 HA SER A 19 2.866 -4.083 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.777 -3.096 -5.671 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.488 -3.035 -4.485 1.00 0.00 H new ATOM 0 HG SER A 19 2.534 -0.963 -4.751 1.00 0.00 H new ATOM 326 N THR A 20 4.088 -5.709 -5.302 1.00 0.00 N ATOM 327 CA THR A 20 4.000 -7.037 -5.960 1.00 0.00 C ATOM 328 C THR A 20 4.838 -8.090 -5.217 1.00 0.00 C ATOM 329 O THR A 20 4.559 -9.270 -5.281 1.00 0.00 O ATOM 330 CB THR A 20 4.560 -6.794 -7.358 1.00 0.00 C ATOM 331 OG1 THR A 20 5.190 -5.517 -7.393 1.00 0.00 O ATOM 332 CG2 THR A 20 3.426 -6.843 -8.383 1.00 0.00 C ATOM 0 H THR A 20 4.876 -5.127 -5.588 1.00 0.00 H new ATOM 0 HA THR A 20 2.981 -7.424 -5.971 1.00 0.00 H new ATOM 0 HB THR A 20 5.290 -7.566 -7.601 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.506 -4.815 -7.406 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.829 -6.669 -9.381 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.948 -7.822 -8.350 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.691 -6.073 -8.150 1.00 0.00 H new ATOM 340 N LEU A 21 5.877 -7.684 -4.547 1.00 0.00 N ATOM 341 CA LEU A 21 6.733 -8.684 -3.845 1.00 0.00 C ATOM 342 C LEU A 21 6.415 -8.740 -2.353 1.00 0.00 C ATOM 343 O LEU A 21 6.488 -9.782 -1.736 1.00 0.00 O ATOM 344 CB LEU A 21 8.172 -8.205 -4.053 1.00 0.00 C ATOM 345 CG LEU A 21 8.762 -8.865 -5.304 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.680 -10.388 -5.171 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.975 -8.422 -6.541 1.00 0.00 C ATOM 0 H LEU A 21 6.171 -6.712 -4.453 1.00 0.00 H new ATOM 0 HA LEU A 21 6.566 -9.687 -4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.192 -7.120 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.777 -8.452 -3.181 1.00 0.00 H new ATOM 0 HG LEU A 21 9.804 -8.564 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.100 -10.854 -6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.243 -10.708 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.638 -10.688 -5.062 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.397 -8.893 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.932 -8.719 -6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.035 -7.338 -6.642 1.00 0.00 H new ATOM 359 N PHE A 22 6.078 -7.637 -1.760 1.00 0.00 N ATOM 360 CA PHE A 22 5.773 -7.652 -0.312 1.00 0.00 C ATOM 361 C PHE A 22 4.346 -8.127 -0.100 1.00 0.00 C ATOM 362 O PHE A 22 3.406 -7.473 -0.493 1.00 0.00 O ATOM 363 CB PHE A 22 5.932 -6.214 0.179 1.00 0.00 C ATOM 364 CG PHE A 22 7.392 -5.933 0.448 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.290 -5.811 -0.620 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.850 -5.799 1.765 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.644 -5.558 -0.371 1.00 0.00 C ATOM 368 CE2 PHE A 22 9.204 -5.546 2.014 1.00 0.00 C ATOM 369 CZ PHE A 22 10.101 -5.425 0.946 1.00 0.00 C ATOM 0 H PHE A 22 6.001 -6.727 -2.215 1.00 0.00 H new ATOM 0 HA PHE A 22 6.436 -8.324 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.548 -5.519 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.348 -6.061 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.938 -5.912 -1.636 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.158 -5.891 2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.336 -5.465 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.557 -5.444 3.030 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.146 -5.229 1.138 1.00 0.00 H new