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+ -156:sc= -0.447 (180deg=-1.82!) USER MOD Single : A 19 SER OG : rot 101:sc= 1.31 USER MOD Single : A 20 THR OG1 : rot 100:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 24.560 4.864 2.052 1.00 0.00 N ATOM 31 CA PHE A 3 23.457 3.866 2.111 1.00 0.00 C ATOM 32 C PHE A 3 22.161 4.531 2.555 1.00 0.00 C ATOM 33 O PHE A 3 21.112 4.281 2.007 1.00 0.00 O ATOM 34 CB PHE A 3 23.905 2.833 3.142 1.00 0.00 C ATOM 35 CG PHE A 3 25.241 2.260 2.727 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.441 1.834 1.406 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.284 2.165 3.657 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.681 1.312 1.019 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.523 1.642 3.269 1.00 0.00 C ATOM 40 CZ PHE A 3 27.722 1.215 1.950 1.00 0.00 C ATOM 0 HA PHE A 3 23.265 3.414 1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.984 3.295 4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.164 2.037 3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.638 1.909 0.687 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.132 2.495 4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.835 0.984 0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.326 1.568 3.987 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.678 0.811 1.651 1.00 0.00 H new ATOM 50 N LYS A 4 22.227 5.371 3.549 1.00 0.00 N ATOM 51 CA LYS A 4 20.992 6.051 4.035 1.00 0.00 C ATOM 52 C LYS A 4 20.208 6.631 2.860 1.00 0.00 C ATOM 53 O LYS A 4 19.014 6.438 2.748 1.00 0.00 O ATOM 54 CB LYS A 4 21.472 7.175 4.957 1.00 0.00 C ATOM 55 CG LYS A 4 21.688 6.623 6.371 1.00 0.00 C ATOM 56 CD LYS A 4 22.098 7.764 7.311 1.00 0.00 C ATOM 57 CE LYS A 4 22.322 7.217 8.729 1.00 0.00 C ATOM 58 NZ LYS A 4 21.171 6.304 8.994 1.00 0.00 N ATOM 0 H LYS A 4 23.082 5.617 4.047 1.00 0.00 H new ATOM 0 HA LYS A 4 20.330 5.358 4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 4 22.400 7.600 4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.738 7.980 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 4 20.774 6.151 6.732 1.00 0.00 H new ATOM 0 HG3 LYS A 4 22.460 5.854 6.358 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.009 8.238 6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 4 21.324 8.531 7.326 1.00 0.00 H new ATOM 0 HE2 LYS A 4 23.270 6.683 8.798 1.00 0.00 H new ATOM 0 HE3 LYS A 4 22.358 8.025 9.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.024 6.219 10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.312 6.691 8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.373 5.365 8.594 1.00 0.00 H new ATOM 72 N ASP A 5 20.858 7.340 1.980 1.00 0.00 N ATOM 73 CA ASP A 5 20.113 7.909 0.826 1.00 0.00 C ATOM 74 C ASP A 5 19.646 6.777 -0.065 1.00 0.00 C ATOM 75 O ASP A 5 18.549 6.788 -0.583 1.00 0.00 O ATOM 76 CB ASP A 5 21.083 8.806 0.065 1.00 0.00 C ATOM 77 CG ASP A 5 20.269 9.791 -0.773 1.00 0.00 C ATOM 78 OD1 ASP A 5 20.415 10.983 -0.556 1.00 0.00 O ATOM 79 OD2 ASP A 5 19.475 9.344 -1.584 1.00 0.00 O ATOM 0 H ASP A 5 21.856 7.547 2.009 1.00 0.00 H new ATOM 0 HA ASP A 5 19.243 8.478 1.153 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.729 9.342 0.760 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.731 8.207 -0.575 1.00 0.00 H new ATOM 85 N ILE A 6 20.467 5.786 -0.235 1.00 0.00 N ATOM 86 CA ILE A 6 20.059 4.639 -1.078 1.00 0.00 C ATOM 87 C ILE A 6 18.786 4.037 -0.488 1.00 0.00 C ATOM 88 O ILE A 6 17.898 3.622 -1.202 1.00 0.00 O ATOM 89 CB ILE A 6 21.222 3.646 -1.010 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.539 4.376 -1.289 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.028 2.551 -2.060 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.315 3.627 -2.372 1.00 0.00 C ATOM 0 H ILE A 6 21.400 5.721 0.172 1.00 0.00 H new ATOM 0 HA ILE A 6 19.851 4.916 -2.111 1.00 0.00 H new ATOM 0 HB ILE A 6 21.251 3.200 -0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.340 5.398 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.133 4.438 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.858 1.846 -2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.093 2.025 -1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.995 3.000 -3.053 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.253 4.145 -2.572 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.526 2.613 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.720 3.588 -3.285 1.00 0.00 H new ATOM 104 N ILE A 7 18.683 4.001 0.812 1.00 0.00 N ATOM 105 CA ILE A 7 17.456 3.443 1.429 1.00 0.00 C ATOM 106 C ILE A 7 16.270 4.313 1.025 1.00 0.00 C ATOM 107 O ILE A 7 15.201 3.822 0.723 1.00 0.00 O ATOM 108 CB ILE A 7 17.686 3.498 2.943 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.046 2.879 3.279 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.590 2.706 3.660 1.00 0.00 C ATOM 111 CD1 ILE A 7 18.854 1.727 4.264 1.00 0.00 C ATOM 0 H ILE A 7 19.392 4.332 1.466 1.00 0.00 H new ATOM 0 HA ILE A 7 17.248 2.422 1.110 1.00 0.00 H new ATOM 0 HB ILE A 7 17.662 4.538 3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.527 2.518 2.370 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.704 3.634 3.710 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.756 2.747 4.736 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.617 3.138 3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.615 1.668 3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 7 19.822 1.287 4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.391 2.102 5.177 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.211 0.969 3.816 1.00 0.00 H new ATOM 123 N ARG A 8 16.453 5.604 1.000 1.00 0.00 N ATOM 124 CA ARG A 8 15.336 6.493 0.591 1.00 0.00 C ATOM 125 C ARG A 8 14.914 6.127 -0.824 1.00 0.00 C ATOM 126 O ARG A 8 13.746 5.958 -1.116 1.00 0.00 O ATOM 127 CB ARG A 8 15.909 7.913 0.619 1.00 0.00 C ATOM 128 CG ARG A 8 16.078 8.378 2.068 1.00 0.00 C ATOM 129 CD ARG A 8 17.255 9.364 2.179 1.00 0.00 C ATOM 130 NE ARG A 8 17.463 9.931 0.810 1.00 0.00 N ATOM 131 CZ ARG A 8 17.161 11.189 0.572 1.00 0.00 C ATOM 132 NH1 ARG A 8 15.950 11.632 0.860 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.069 12.001 0.063 1.00 0.00 N ATOM 0 H ARG A 8 17.323 6.077 1.244 1.00 0.00 H new ATOM 0 HA ARG A 8 14.467 6.403 1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.870 7.937 0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.245 8.593 0.085 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.161 8.856 2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.253 7.518 2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.033 10.154 2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.154 8.857 2.530 1.00 0.00 H new ATOM 0 HE ARG A 8 17.837 9.344 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.258 11.000 1.263 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.707 12.606 0.679 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.005 11.653 -0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.835 12.976 -0.122 1.00 0.00 H new ATOM 147 N ALA A 9 15.862 5.996 -1.705 1.00 0.00 N ATOM 148 CA ALA A 9 15.520 5.631 -3.102 1.00 0.00 C ATOM 149 C ALA A 9 14.919 4.237 -3.119 1.00 0.00 C ATOM 150 O ALA A 9 13.956 3.973 -3.811 1.00 0.00 O ATOM 151 CB ALA A 9 16.840 5.651 -3.874 1.00 0.00 C ATOM 0 H ALA A 9 16.856 6.126 -1.518 1.00 0.00 H new ATOM 0 HA ALA A 9 14.796 6.315 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.656 5.389 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.277 6.648 -3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.529 4.930 -3.435 1.00 0.00 H new ATOM 157 N ILE A 10 15.476 3.346 -2.357 1.00 0.00 N ATOM 158 CA ILE A 10 14.937 1.966 -2.320 1.00 0.00 C ATOM 159 C ILE A 10 13.502 2.004 -1.807 1.00 0.00 C ATOM 160 O ILE A 10 12.638 1.312 -2.299 1.00 0.00 O ATOM 161 CB ILE A 10 15.847 1.198 -1.356 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.016 0.595 -2.137 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.062 0.068 -0.686 1.00 0.00 C ATOM 164 CD1 ILE A 10 16.765 -0.901 -2.339 1.00 0.00 C ATOM 0 H ILE A 10 16.283 3.514 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 10 14.920 1.492 -3.301 1.00 0.00 H new ATOM 0 HB ILE A 10 16.219 1.883 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.120 1.092 -3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.949 0.750 -1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.716 -0.473 -0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.223 0.487 -0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.687 -0.616 -1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.595 -1.337 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.682 -1.390 -1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.840 -1.043 -2.897 1.00 0.00 H new ATOM 176 N ARG A 11 13.239 2.808 -0.822 1.00 0.00 N ATOM 177 CA ARG A 11 11.856 2.877 -0.291 1.00 0.00 C ATOM 178 C ARG A 11 10.903 3.304 -1.398 1.00 0.00 C ATOM 179 O ARG A 11 9.783 2.848 -1.470 1.00 0.00 O ATOM 180 CB ARG A 11 11.886 3.927 0.822 1.00 0.00 C ATOM 181 CG ARG A 11 11.246 3.343 2.083 1.00 0.00 C ATOM 182 CD ARG A 11 9.762 3.055 1.815 1.00 0.00 C ATOM 183 NE ARG A 11 9.017 3.937 2.753 1.00 0.00 N ATOM 184 CZ ARG A 11 8.341 4.961 2.282 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.106 4.782 1.848 1.00 0.00 N ATOM 186 NH2 ARG A 11 8.909 6.152 2.232 1.00 0.00 N ATOM 0 H ARG A 11 13.917 3.417 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 11 11.514 1.912 0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.914 4.227 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.349 4.822 0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.759 2.426 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.348 4.042 2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.500 3.271 0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.527 2.005 1.991 1.00 0.00 H new ATOM 0 HE ARG A 11 9.031 3.748 3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.684 3.854 1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.575 5.572 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.868 6.274 2.558 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.389 6.950 1.867 1.00 0.00 H new ATOM 200 N ARG A 12 11.330 4.180 -2.256 1.00 0.00 N ATOM 201 CA ARG A 12 10.430 4.628 -3.351 1.00 0.00 C ATOM 202 C ARG A 12 10.417 3.594 -4.471 1.00 0.00 C ATOM 203 O ARG A 12 9.381 3.267 -5.012 1.00 0.00 O ATOM 204 CB ARG A 12 11.016 5.950 -3.851 1.00 0.00 C ATOM 205 CG ARG A 12 11.164 6.921 -2.677 1.00 0.00 C ATOM 206 CD ARG A 12 11.640 8.286 -3.187 1.00 0.00 C ATOM 207 NE ARG A 12 10.817 8.567 -4.395 1.00 0.00 N ATOM 208 CZ ARG A 12 11.346 9.231 -5.399 1.00 0.00 C ATOM 209 NH1 ARG A 12 12.116 8.599 -6.265 1.00 0.00 N ATOM 210 NH2 ARG A 12 11.119 10.527 -5.518 1.00 0.00 N ATOM 0 H ARG A 12 12.257 4.604 -2.249 1.00 0.00 H new ATOM 0 HA ARG A 12 9.402 4.749 -3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.986 5.777 -4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.368 6.382 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.210 7.028 -2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.876 6.525 -1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.502 9.058 -2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.702 8.265 -3.432 1.00 0.00 H new ATOM 0 HE ARG A 12 9.850 8.247 -4.444 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.297 7.602 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.530 9.108 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.536 11.008 -4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.527 11.047 -6.295 1.00 0.00 H new ATOM 224 N ILE A 13 11.554 3.079 -4.831 1.00 0.00 N ATOM 225 CA ILE A 13 11.587 2.075 -5.923 1.00 0.00 C ATOM 226 C ILE A 13 10.949 0.769 -5.446 1.00 0.00 C ATOM 227 O ILE A 13 10.476 -0.025 -6.234 1.00 0.00 O ATOM 228 CB ILE A 13 13.070 1.888 -6.250 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.222 1.302 -7.655 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.713 0.941 -5.240 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.663 -0.158 -7.550 1.00 0.00 C ATOM 0 H ILE A 13 12.458 3.308 -4.419 1.00 0.00 H new ATOM 0 HA ILE A 13 11.028 2.391 -6.804 1.00 0.00 H new ATOM 0 HB ILE A 13 13.564 2.858 -6.203 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.277 1.370 -8.194 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.955 1.875 -8.223 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.768 0.814 -5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.617 1.358 -4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.213 -0.027 -5.279 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.772 -0.578 -8.550 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.618 -0.213 -7.027 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.914 -0.726 -6.998 1.00 0.00 H new ATOM 243 N ALA A 14 10.941 0.527 -4.165 1.00 0.00 N ATOM 244 CA ALA A 14 10.341 -0.737 -3.663 1.00 0.00 C ATOM 245 C ALA A 14 8.823 -0.643 -3.638 1.00 0.00 C ATOM 246 O ALA A 14 8.151 -1.642 -3.692 1.00 0.00 O ATOM 247 CB ALA A 14 10.863 -0.918 -2.238 1.00 0.00 C ATOM 0 H ALA A 14 11.322 1.146 -3.449 1.00 0.00 H new ATOM 0 HA ALA A 14 10.608 -1.574 -4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.454 -1.835 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.951 -0.979 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.557 -0.069 -1.628 1.00 0.00 H new ATOM 253 N VAL A 15 8.274 0.533 -3.532 1.00 0.00 N ATOM 254 CA VAL A 15 6.790 0.640 -3.482 1.00 0.00 C ATOM 255 C VAL A 15 6.143 -0.222 -4.581 1.00 0.00 C ATOM 256 O VAL A 15 5.288 -1.036 -4.291 1.00 0.00 O ATOM 257 CB VAL A 15 6.480 2.129 -3.674 1.00 0.00 C ATOM 258 CG1 VAL A 15 4.967 2.348 -3.638 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.128 2.935 -2.546 1.00 0.00 C ATOM 0 H VAL A 15 8.781 1.416 -3.478 1.00 0.00 H new ATOM 0 HA VAL A 15 6.385 0.273 -2.539 1.00 0.00 H new ATOM 0 HB VAL A 15 6.875 2.456 -4.636 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.749 3.407 -3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.497 1.775 -4.437 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.574 2.018 -2.676 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.908 3.994 -2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.731 2.602 -1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.207 2.784 -2.564 1.00 0.00 H new ATOM 269 N PRO A 16 6.556 -0.037 -5.808 1.00 0.00 N ATOM 270 CA PRO A 16 5.972 -0.838 -6.907 1.00 0.00 C ATOM 271 C PRO A 16 6.389 -2.304 -6.789 1.00 0.00 C ATOM 272 O PRO A 16 5.582 -3.199 -6.934 1.00 0.00 O ATOM 273 CB PRO A 16 6.542 -0.198 -8.170 1.00 0.00 C ATOM 274 CG PRO A 16 7.803 0.474 -7.724 1.00 0.00 C ATOM 275 CD PRO A 16 7.577 0.903 -6.297 1.00 0.00 C ATOM 0 HA PRO A 16 4.882 -0.840 -6.899 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.743 -0.947 -8.936 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.843 0.519 -8.600 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.651 -0.207 -7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.030 1.333 -8.356 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.493 0.840 -5.710 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.232 1.935 -6.239 1.00 0.00 H new ATOM 283 N VAL A 17 7.636 -2.564 -6.530 1.00 0.00 N ATOM 284 CA VAL A 17 8.071 -3.979 -6.411 1.00 0.00 C ATOM 285 C VAL A 17 7.273 -4.662 -5.302 1.00 0.00 C ATOM 286 O VAL A 17 6.768 -5.750 -5.469 1.00 0.00 O ATOM 287 CB VAL A 17 9.561 -3.918 -6.055 1.00 0.00 C ATOM 288 CG1 VAL A 17 10.150 -5.330 -6.066 1.00 0.00 C ATOM 289 CG2 VAL A 17 10.298 -3.057 -7.085 1.00 0.00 C ATOM 0 H VAL A 17 8.367 -1.866 -6.397 1.00 0.00 H new ATOM 0 HA VAL A 17 7.908 -4.548 -7.326 1.00 0.00 H new ATOM 0 HB VAL A 17 9.676 -3.482 -5.063 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.209 -5.284 -5.813 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.628 -5.948 -5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.033 -5.765 -7.058 1.00 0.00 H new ATOM 0 HG21 VAL A 17 11.357 -3.014 -6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.179 -3.494 -8.076 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.883 -2.049 -7.081 1.00 0.00 H new ATOM 299 N VAL A 18 7.149 -4.026 -4.180 1.00 0.00 N ATOM 300 CA VAL A 18 6.382 -4.630 -3.066 1.00 0.00 C ATOM 301 C VAL A 18 4.939 -4.851 -3.513 1.00 0.00 C ATOM 302 O VAL A 18 4.379 -5.913 -3.335 1.00 0.00 O ATOM 303 CB VAL A 18 6.470 -3.597 -1.937 1.00 0.00 C ATOM 304 CG1 VAL A 18 5.638 -4.051 -0.739 1.00 0.00 C ATOM 305 CG2 VAL A 18 7.930 -3.448 -1.501 1.00 0.00 C ATOM 0 H VAL A 18 7.548 -3.108 -3.984 1.00 0.00 H new ATOM 0 HA VAL A 18 6.765 -5.599 -2.747 1.00 0.00 H new ATOM 0 HB VAL A 18 6.086 -2.643 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.709 -3.308 0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.596 -4.161 -1.040 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.014 -5.008 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.997 -2.714 -0.698 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.304 -4.409 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.530 -3.115 -2.348 1.00 0.00 H new ATOM 315 N SER A 19 4.336 -3.861 -4.099 1.00 0.00 N ATOM 316 CA SER A 19 2.933 -4.021 -4.559 1.00 0.00 C ATOM 317 C SER A 19 2.815 -5.171 -5.560 1.00 0.00 C ATOM 318 O SER A 19 1.744 -5.692 -5.781 1.00 0.00 O ATOM 319 CB SER A 19 2.592 -2.696 -5.226 1.00 0.00 C ATOM 320 OG SER A 19 2.803 -1.636 -4.297 1.00 0.00 O ATOM 0 H SER A 19 4.753 -2.948 -4.280 1.00 0.00 H new ATOM 0 HA SER A 19 2.258 -4.258 -3.737 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.213 -2.550 -6.110 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.555 -2.700 -5.562 1.00 0.00 H new ATOM 0 HG SER A 19 3.657 -1.196 -4.491 1.00 0.00 H new ATOM 326 N THR A 20 3.886 -5.571 -6.174 1.00 0.00 N ATOM 327 CA THR A 20 3.790 -6.680 -7.150 1.00 0.00 C ATOM 328 C THR A 20 4.415 -7.963 -6.577 1.00 0.00 C ATOM 329 O THR A 20 4.161 -9.050 -7.057 1.00 0.00 O ATOM 330 CB THR A 20 4.571 -6.175 -8.364 1.00 0.00 C ATOM 331 OG1 THR A 20 4.361 -4.771 -8.504 1.00 0.00 O ATOM 332 CG2 THR A 20 4.084 -6.896 -9.627 1.00 0.00 C ATOM 0 H THR A 20 4.819 -5.180 -6.043 1.00 0.00 H new ATOM 0 HA THR A 20 2.761 -6.937 -7.400 1.00 0.00 H new ATOM 0 HB THR A 20 5.633 -6.375 -8.225 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.130 -4.287 -8.136 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.642 -6.534 -10.491 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.241 -7.969 -9.517 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.022 -6.698 -9.772 1.00 0.00 H new ATOM 340 N LEU A 21 5.239 -7.856 -5.571 1.00 0.00 N ATOM 341 CA LEU A 21 5.871 -9.080 -5.009 1.00 0.00 C ATOM 342 C LEU A 21 5.247 -9.457 -3.666 1.00 0.00 C ATOM 343 O LEU A 21 5.469 -10.537 -3.164 1.00 0.00 O ATOM 344 CB LEU A 21 7.346 -8.727 -4.812 1.00 0.00 C ATOM 345 CG LEU A 21 8.153 -9.147 -6.046 1.00 0.00 C ATOM 346 CD1 LEU A 21 7.967 -10.645 -6.300 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.670 -8.363 -7.269 1.00 0.00 C ATOM 0 H LEU A 21 5.500 -6.980 -5.118 1.00 0.00 H new ATOM 0 HA LEU A 21 5.732 -9.932 -5.674 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.453 -7.655 -4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.734 -9.229 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 21 9.208 -8.936 -5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.542 -10.939 -7.178 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.315 -11.207 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.911 -10.857 -6.470 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.245 -8.664 -8.144 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.614 -8.570 -7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.806 -7.296 -7.094 1.00 0.00 H new ATOM 359 N PHE A 22 4.486 -8.588 -3.062 1.00 0.00 N ATOM 360 CA PHE A 22 3.886 -8.942 -1.750 1.00 0.00 C ATOM 361 C PHE A 22 2.521 -9.577 -1.961 1.00 0.00 C ATOM 362 O PHE A 22 1.563 -8.898 -2.273 1.00 0.00 O ATOM 363 CB PHE A 22 3.736 -7.633 -0.978 1.00 0.00 C ATOM 364 CG PHE A 22 5.009 -7.348 -0.216 1.00 0.00 C ATOM 365 CD1 PHE A 22 6.250 -7.448 -0.858 1.00 0.00 C ATOM 366 CD2 PHE A 22 4.949 -6.986 1.135 1.00 0.00 C ATOM 367 CE1 PHE A 22 7.428 -7.189 -0.149 1.00 0.00 C ATOM 368 CE2 PHE A 22 6.127 -6.725 1.844 1.00 0.00 C ATOM 369 CZ PHE A 22 7.367 -6.827 1.202 1.00 0.00 C ATOM 0 H PHE A 22 4.257 -7.659 -3.416 1.00 0.00 H new ATOM 0 HA PHE A 22 4.508 -9.654 -1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.521 -6.815 -1.666 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.894 -7.699 -0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.297 -7.725 -1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.993 -6.908 1.631 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.385 -7.268 -0.644 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.080 -6.445 2.886 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.276 -6.626 1.749 1.00 0.00 H new