USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 hydrogens (5 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.255 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 20.646 6.540 11.971 1.00 0.00 C HETATM 2 O ACE A 1 20.861 6.348 10.788 1.00 0.00 O HETATM 3 CH3 ACE A 1 19.749 7.689 12.433 1.00 0.00 C HETATM 0 H1 ACE A 1 18.902 7.288 12.990 1.00 0.00 H new HETATM 0 H2 ACE A 1 20.320 8.361 13.074 1.00 0.00 H new HETATM 0 H3 ACE A 1 19.385 8.238 11.565 1.00 0.00 H new ATOM 7 N VAL A 2 21.171 5.775 12.895 1.00 0.00 N ATOM 8 CA VAL A 2 22.057 4.635 12.516 1.00 0.00 C ATOM 9 C VAL A 2 21.200 3.457 12.033 1.00 0.00 C ATOM 10 O VAL A 2 21.521 2.808 11.055 1.00 0.00 O ATOM 11 CB VAL A 2 22.907 4.217 13.728 1.00 0.00 C ATOM 12 CG1 VAL A 2 22.009 3.715 14.864 1.00 0.00 C ATOM 13 CG2 VAL A 2 23.872 3.102 13.313 1.00 0.00 C ATOM 0 H VAL A 2 21.023 5.892 13.897 1.00 0.00 H new ATOM 0 HA VAL A 2 22.722 4.941 11.709 1.00 0.00 H new ATOM 0 HB VAL A 2 23.469 5.083 14.079 1.00 0.00 H new ATOM 0 HG11 VAL A 2 22.626 3.423 15.714 1.00 0.00 H new ATOM 0 HG12 VAL A 2 21.327 4.509 15.167 1.00 0.00 H new ATOM 0 HG13 VAL A 2 21.434 2.855 14.521 1.00 0.00 H new ATOM 0 HG21 VAL A 2 24.475 2.805 14.171 1.00 0.00 H new ATOM 0 HG22 VAL A 2 23.304 2.244 12.954 1.00 0.00 H new ATOM 0 HG23 VAL A 2 24.525 3.463 12.518 1.00 0.00 H new ATOM 23 N LEU A 3 20.116 3.183 12.712 1.00 0.00 N ATOM 24 CA LEU A 3 19.234 2.051 12.301 1.00 0.00 C ATOM 25 C LEU A 3 18.415 2.465 11.077 1.00 0.00 C ATOM 26 O LEU A 3 18.142 1.665 10.201 1.00 0.00 O ATOM 27 CB LEU A 3 18.290 1.697 13.453 1.00 0.00 C ATOM 28 CG LEU A 3 18.052 0.186 13.475 1.00 0.00 C ATOM 29 CD1 LEU A 3 19.252 -0.511 14.120 1.00 0.00 C ATOM 30 CD2 LEU A 3 16.792 -0.119 14.286 1.00 0.00 C ATOM 0 H LEU A 3 19.803 3.696 13.536 1.00 0.00 H new ATOM 0 HA LEU A 3 19.845 1.183 12.053 1.00 0.00 H new ATOM 0 HB2 LEU A 3 18.719 2.022 14.401 1.00 0.00 H new ATOM 0 HB3 LEU A 3 17.343 2.223 13.335 1.00 0.00 H new ATOM 0 HG LEU A 3 17.926 -0.176 12.455 1.00 0.00 H new ATOM 0 HD11 LEU A 3 19.082 -1.588 14.136 1.00 0.00 H new ATOM 0 HD12 LEU A 3 20.152 -0.294 13.544 1.00 0.00 H new ATOM 0 HD13 LEU A 3 19.378 -0.149 15.140 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.621 -1.195 14.302 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.919 0.244 15.306 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.936 0.377 13.829 1.00 0.00 H new ATOM 42 N ALA A 4 18.027 3.712 11.012 1.00 0.00 N ATOM 43 CA ALA A 4 17.227 4.197 9.850 1.00 0.00 C ATOM 44 C ALA A 4 18.078 4.124 8.584 1.00 0.00 C ATOM 45 O ALA A 4 17.649 3.633 7.560 1.00 0.00 O ATOM 46 CB ALA A 4 16.820 5.648 10.094 1.00 0.00 C ATOM 0 H ALA A 4 18.232 4.419 11.718 1.00 0.00 H new ATOM 0 HA ALA A 4 16.339 3.577 9.732 1.00 0.00 H new ATOM 0 HB1 ALA A 4 16.235 6.009 9.248 1.00 0.00 H new ATOM 0 HB2 ALA A 4 16.221 5.710 11.003 1.00 0.00 H new ATOM 0 HB3 ALA A 4 17.713 6.263 10.206 1.00 0.00 H new ATOM 52 N ALA A 5 19.281 4.625 8.655 1.00 0.00 N ATOM 53 CA ALA A 5 20.196 4.614 7.470 1.00 0.00 C ATOM 54 C ALA A 5 20.362 3.194 6.921 1.00 0.00 C ATOM 55 O ALA A 5 20.274 2.964 5.729 1.00 0.00 O ATOM 56 CB ALA A 5 21.567 5.131 7.901 1.00 0.00 C ATOM 0 H ALA A 5 19.677 5.048 9.494 1.00 0.00 H new ATOM 0 HA ALA A 5 19.767 5.246 6.693 1.00 0.00 H new ATOM 0 HB1 ALA A 5 22.243 5.128 7.046 1.00 0.00 H new ATOM 0 HB2 ALA A 5 21.469 6.148 8.282 1.00 0.00 H new ATOM 0 HB3 ALA A 5 21.969 4.487 8.683 1.00 0.00 H new ATOM 62 N VAL A 6 20.623 2.246 7.783 1.00 0.00 N ATOM 63 CA VAL A 6 20.823 0.829 7.334 1.00 0.00 C ATOM 64 C VAL A 6 19.642 0.365 6.469 1.00 0.00 C ATOM 65 O VAL A 6 19.820 -0.048 5.339 1.00 0.00 O ATOM 66 CB VAL A 6 20.945 -0.079 8.563 1.00 0.00 C ATOM 67 CG1 VAL A 6 21.294 -1.501 8.116 1.00 0.00 C ATOM 68 CG2 VAL A 6 22.046 0.454 9.494 1.00 0.00 C ATOM 0 H VAL A 6 20.708 2.391 8.789 1.00 0.00 H new ATOM 0 HA VAL A 6 21.734 0.773 6.738 1.00 0.00 H new ATOM 0 HB VAL A 6 19.996 -0.090 9.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.381 -2.146 8.990 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.509 -1.880 7.462 1.00 0.00 H new ATOM 0 HG13 VAL A 6 22.241 -1.491 7.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.130 -0.194 10.367 1.00 0.00 H new ATOM 0 HG22 VAL A 6 22.997 0.470 8.961 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.793 1.464 9.815 1.00 0.00 H new ATOM 78 N ILE A 7 18.444 0.435 6.990 1.00 0.00 N ATOM 79 CA ILE A 7 17.252 0.004 6.197 1.00 0.00 C ATOM 80 C ILE A 7 17.114 0.896 4.955 1.00 0.00 C ATOM 81 O ILE A 7 16.525 0.504 3.967 1.00 0.00 O ATOM 82 CB ILE A 7 15.991 0.120 7.060 1.00 0.00 C ATOM 83 CG1 ILE A 7 16.161 -0.715 8.332 1.00 0.00 C ATOM 84 CG2 ILE A 7 14.781 -0.399 6.276 1.00 0.00 C ATOM 85 CD1 ILE A 7 14.977 -0.466 9.270 1.00 0.00 C ATOM 0 H ILE A 7 18.239 0.772 7.931 1.00 0.00 H new ATOM 0 HA ILE A 7 17.379 -1.033 5.885 1.00 0.00 H new ATOM 0 HB ILE A 7 15.834 1.165 7.326 1.00 0.00 H new ATOM 0 HG12 ILE A 7 16.222 -1.774 8.079 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.094 -0.452 8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.885 -0.316 6.892 1.00 0.00 H new ATOM 0 HG22 ILE A 7 14.654 0.192 5.369 1.00 0.00 H new ATOM 0 HG23 ILE A 7 14.941 -1.443 6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.099 -1.061 10.175 1.00 0.00 H new ATOM 0 HD12 ILE A 7 14.937 0.591 9.533 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.051 -0.751 8.771 1.00 0.00 H new ATOM 97 N PHE A 8 17.657 2.088 4.999 1.00 0.00 N ATOM 98 CA PHE A 8 17.562 3.007 3.827 1.00 0.00 C ATOM 99 C PHE A 8 18.348 2.410 2.656 1.00 0.00 C ATOM 100 O PHE A 8 17.947 2.518 1.513 1.00 0.00 O ATOM 101 CB PHE A 8 18.151 4.375 4.207 1.00 0.00 C ATOM 102 CG PHE A 8 17.146 5.467 3.915 1.00 0.00 C ATOM 103 CD1 PHE A 8 16.885 5.843 2.593 1.00 0.00 C ATOM 104 CD2 PHE A 8 16.477 6.101 4.970 1.00 0.00 C ATOM 105 CE1 PHE A 8 15.954 6.853 2.324 1.00 0.00 C ATOM 106 CE2 PHE A 8 15.547 7.111 4.700 1.00 0.00 C ATOM 107 CZ PHE A 8 15.285 7.488 3.377 1.00 0.00 C ATOM 0 H PHE A 8 18.164 2.464 5.801 1.00 0.00 H new ATOM 0 HA PHE A 8 16.519 3.133 3.536 1.00 0.00 H new ATOM 0 HB2 PHE A 8 18.416 4.386 5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 8 19.069 4.554 3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 8 17.402 5.354 1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.679 5.811 5.990 1.00 0.00 H new ATOM 0 HE1 PHE A 8 15.752 7.143 1.303 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.031 7.600 5.513 1.00 0.00 H new ATOM 0 HZ PHE A 8 14.567 8.268 3.169 1.00 0.00 H new ATOM 117 N ILE A 9 19.462 1.782 2.936 1.00 0.00 N ATOM 118 CA ILE A 9 20.279 1.172 1.844 1.00 0.00 C ATOM 119 C ILE A 9 19.570 -0.083 1.328 1.00 0.00 C ATOM 120 O ILE A 9 19.665 -0.427 0.165 1.00 0.00 O ATOM 121 CB ILE A 9 21.659 0.795 2.387 1.00 0.00 C ATOM 122 CG1 ILE A 9 22.315 2.031 3.010 1.00 0.00 C ATOM 123 CG2 ILE A 9 22.537 0.278 1.245 1.00 0.00 C ATOM 124 CD1 ILE A 9 23.561 1.610 3.789 1.00 0.00 C ATOM 0 H ILE A 9 19.841 1.665 3.876 1.00 0.00 H new ATOM 0 HA ILE A 9 20.397 1.887 1.030 1.00 0.00 H new ATOM 0 HB ILE A 9 21.550 0.017 3.142 1.00 0.00 H new ATOM 0 HG12 ILE A 9 22.584 2.744 2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 9 21.611 2.534 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 9 23.519 0.010 1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 9 22.072 -0.600 0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 9 22.646 1.056 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 9 24.028 2.490 4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 9 23.279 0.913 4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 9 24.267 1.127 3.113 1.00 0.00 H new ATOM 136 N TYR A 10 18.862 -0.765 2.190 1.00 0.00 N ATOM 137 CA TYR A 10 18.139 -2.001 1.768 1.00 0.00 C ATOM 138 C TYR A 10 17.076 -1.641 0.727 1.00 0.00 C ATOM 139 O TYR A 10 16.961 -2.280 -0.303 1.00 0.00 O ATOM 140 CB TYR A 10 17.469 -2.634 2.994 1.00 0.00 C ATOM 141 CG TYR A 10 18.326 -3.761 3.519 1.00 0.00 C ATOM 142 CD1 TYR A 10 18.279 -5.020 2.907 1.00 0.00 C ATOM 143 CD2 TYR A 10 19.168 -3.548 4.617 1.00 0.00 C ATOM 144 CE1 TYR A 10 19.073 -6.065 3.394 1.00 0.00 C ATOM 145 CE2 TYR A 10 19.962 -4.593 5.103 1.00 0.00 C ATOM 146 CZ TYR A 10 19.914 -5.852 4.492 1.00 0.00 C ATOM 147 OH TYR A 10 20.697 -6.882 4.972 1.00 0.00 O ATOM 0 H TYR A 10 18.753 -0.517 3.173 1.00 0.00 H new ATOM 0 HA TYR A 10 18.843 -2.709 1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 10 17.325 -1.882 3.770 1.00 0.00 H new ATOM 0 HB3 TYR A 10 16.481 -3.010 2.727 1.00 0.00 H new ATOM 0 HD1 TYR A 10 17.630 -5.185 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 10 19.205 -2.577 5.089 1.00 0.00 H new ATOM 0 HE1 TYR A 10 19.037 -7.036 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 10 20.612 -4.428 5.950 1.00 0.00 H new ATOM 0 HH TYR A 10 21.222 -6.565 5.737 1.00 0.00 H new ATOM 157 N PHE A 11 16.299 -0.622 0.992 1.00 0.00 N ATOM 158 CA PHE A 11 15.238 -0.208 0.029 1.00 0.00 C ATOM 159 C PHE A 11 15.893 0.387 -1.218 1.00 0.00 C ATOM 160 O PHE A 11 15.397 0.245 -2.320 1.00 0.00 O ATOM 161 CB PHE A 11 14.337 0.844 0.695 1.00 0.00 C ATOM 162 CG PHE A 11 12.918 0.329 0.775 1.00 0.00 C ATOM 163 CD1 PHE A 11 12.639 -0.844 1.485 1.00 0.00 C ATOM 164 CD2 PHE A 11 11.885 1.022 0.133 1.00 0.00 C ATOM 165 CE1 PHE A 11 11.326 -1.325 1.555 1.00 0.00 C ATOM 166 CE2 PHE A 11 10.571 0.542 0.204 1.00 0.00 C ATOM 167 CZ PHE A 11 10.292 -0.631 0.914 1.00 0.00 C ATOM 0 H PHE A 11 16.355 -0.057 1.839 1.00 0.00 H new ATOM 0 HA PHE A 11 14.638 -1.072 -0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.707 1.072 1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.365 1.773 0.125 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.437 -1.379 1.979 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.101 1.926 -0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.111 -2.230 2.103 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.773 1.077 -0.289 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.279 -1.001 0.968 1.00 0.00 H new ATOM 177 N ALA A 12 17.005 1.054 -1.047 1.00 0.00 N ATOM 178 CA ALA A 12 17.711 1.670 -2.213 1.00 0.00 C ATOM 179 C ALA A 12 18.068 0.584 -3.231 1.00 0.00 C ATOM 180 O ALA A 12 17.965 0.785 -4.427 1.00 0.00 O ATOM 181 CB ALA A 12 18.990 2.354 -1.729 1.00 0.00 C ATOM 0 H ALA A 12 17.458 1.200 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 12 17.059 2.406 -2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.506 2.803 -2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.737 3.129 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.641 1.617 -1.258 1.00 0.00 H new ATOM 187 N ALA A 13 18.480 -0.566 -2.762 1.00 0.00 N ATOM 188 CA ALA A 13 18.839 -1.674 -3.693 1.00 0.00 C ATOM 189 C ALA A 13 17.590 -2.099 -4.469 1.00 0.00 C ATOM 190 O ALA A 13 17.574 -2.101 -5.685 1.00 0.00 O ATOM 191 CB ALA A 13 19.371 -2.863 -2.890 1.00 0.00 C ATOM 0 H ALA A 13 18.583 -0.784 -1.771 1.00 0.00 H new ATOM 0 HA ALA A 13 19.607 -1.336 -4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.634 -3.673 -3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.255 -2.558 -2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.604 -3.206 -2.196 1.00 0.00 H new ATOM 197 N LEU A 14 16.547 -2.470 -3.768 1.00 0.00 N ATOM 198 CA LEU A 14 15.291 -2.913 -4.449 1.00 0.00 C ATOM 199 C LEU A 14 14.404 -1.707 -4.810 1.00 0.00 C ATOM 200 O LEU A 14 13.242 -1.871 -5.132 1.00 0.00 O ATOM 201 CB LEU A 14 14.517 -3.835 -3.503 1.00 0.00 C ATOM 202 CG LEU A 14 15.271 -5.157 -3.349 1.00 0.00 C ATOM 203 CD1 LEU A 14 15.076 -5.695 -1.930 1.00 0.00 C ATOM 204 CD2 LEU A 14 14.728 -6.173 -4.357 1.00 0.00 C ATOM 0 H LEU A 14 16.512 -2.485 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 14 15.556 -3.436 -5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 14 14.396 -3.357 -2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.516 -4.018 -3.895 1.00 0.00 H new ATOM 0 HG LEU A 14 16.333 -4.992 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.613 -6.637 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.461 -4.972 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.014 -5.860 -1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.264 -7.116 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.666 -6.336 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 14 14.866 -5.791 -5.369 1.00 0.00 H new ATOM 216 N SER A 15 14.926 -0.501 -4.756 1.00 0.00 N ATOM 217 CA SER A 15 14.099 0.702 -5.093 1.00 0.00 C ATOM 218 C SER A 15 13.501 0.569 -6.506 1.00 0.00 C ATOM 219 O SER A 15 12.312 0.745 -6.682 1.00 0.00 O ATOM 220 CB SER A 15 14.974 1.956 -5.022 1.00 0.00 C ATOM 221 OG SER A 15 14.269 2.980 -4.330 1.00 0.00 O ATOM 0 H SER A 15 15.891 -0.300 -4.492 1.00 0.00 H new ATOM 0 HA SER A 15 13.282 0.780 -4.375 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.910 1.732 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 15 15.232 2.291 -6.027 1.00 0.00 H new ATOM 0 HG SER A 15 14.826 3.785 -4.280 1.00 0.00 H new ATOM 227 N PRO A 16 14.337 0.267 -7.477 1.00 0.00 N ATOM 228 CA PRO A 16 13.977 0.092 -8.923 1.00 0.00 C ATOM 229 C PRO A 16 13.348 -1.287 -9.152 1.00 0.00 C ATOM 230 O PRO A 16 12.656 -1.503 -10.130 1.00 0.00 O ATOM 231 CB PRO A 16 15.257 0.220 -9.738 1.00 0.00 C ATOM 232 CG PRO A 16 16.389 -0.120 -8.792 1.00 0.00 C ATOM 233 CD PRO A 16 15.824 0.021 -7.379 1.00 0.00 C ATOM 0 HA PRO A 16 13.252 0.848 -9.225 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.245 -0.457 -10.592 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.369 1.230 -10.133 1.00 0.00 H new ATOM 0 HG2 PRO A 16 16.751 -1.133 -8.967 1.00 0.00 H new ATOM 0 HG3 PRO A 16 17.235 0.551 -8.941 1.00 0.00 H new ATOM 0 HD2 PRO A 16 16.021 -0.882 -6.801 1.00 0.00 H new ATOM 0 HD3 PRO A 16 16.310 0.845 -6.858 1.00 0.00 H new ATOM 241 N ALA A 17 13.584 -2.223 -8.264 1.00 0.00 N ATOM 242 CA ALA A 17 13.001 -3.587 -8.433 1.00 0.00 C ATOM 243 C ALA A 17 11.526 -3.584 -8.014 1.00 0.00 C ATOM 244 O ALA A 17 10.752 -4.413 -8.454 1.00 0.00 O ATOM 245 CB ALA A 17 13.775 -4.578 -7.561 1.00 0.00 C ATOM 0 H ALA A 17 14.156 -2.099 -7.429 1.00 0.00 H new ATOM 0 HA ALA A 17 13.073 -3.880 -9.480 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.353 -5.576 -7.681 1.00 0.00 H new ATOM 0 HB2 ALA A 17 14.822 -4.588 -7.864 1.00 0.00 H new ATOM 0 HB3 ALA A 17 13.702 -4.277 -6.516 1.00 0.00 H new ATOM 251 N ILE A 18 11.133 -2.667 -7.163 1.00 0.00 N ATOM 252 CA ILE A 18 9.709 -2.618 -6.712 1.00 0.00 C ATOM 253 C ILE A 18 8.901 -1.709 -7.643 1.00 0.00 C ATOM 254 O ILE A 18 7.808 -2.047 -8.056 1.00 0.00 O ATOM 255 CB ILE A 18 9.646 -2.073 -5.281 1.00 0.00 C ATOM 256 CG1 ILE A 18 10.542 -2.920 -4.372 1.00 0.00 C ATOM 257 CG2 ILE A 18 8.205 -2.132 -4.766 1.00 0.00 C ATOM 258 CD1 ILE A 18 10.906 -2.116 -3.122 1.00 0.00 C ATOM 0 H ILE A 18 11.738 -1.951 -6.762 1.00 0.00 H new ATOM 0 HA ILE A 18 9.288 -3.623 -6.738 1.00 0.00 H new ATOM 0 HB ILE A 18 9.990 -1.039 -5.277 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.027 -3.838 -4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.446 -3.213 -4.905 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.166 -1.743 -3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.564 -1.529 -5.409 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.858 -3.165 -4.773 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.544 -2.718 -2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.438 -1.210 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.996 -1.846 -2.586 1.00 0.00 H new ATOM 270 N THR A 19 9.427 -0.556 -7.966 1.00 0.00 N ATOM 271 CA THR A 19 8.692 0.386 -8.861 1.00 0.00 C ATOM 272 C THR A 19 8.474 -0.262 -10.233 1.00 0.00 C ATOM 273 O THR A 19 9.015 -1.312 -10.526 1.00 0.00 O ATOM 274 CB THR A 19 9.505 1.679 -9.021 1.00 0.00 C ATOM 275 OG1 THR A 19 8.807 2.572 -9.877 1.00 0.00 O ATOM 276 CG2 THR A 19 10.878 1.365 -9.620 1.00 0.00 C ATOM 0 H THR A 19 10.338 -0.225 -7.647 1.00 0.00 H new ATOM 0 HA THR A 19 7.723 0.619 -8.421 1.00 0.00 H new ATOM 0 HB THR A 19 9.641 2.139 -8.042 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.324 3.398 -9.979 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.447 2.288 -9.730 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.415 0.684 -8.960 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.751 0.899 -10.597 1.00 0.00 H new ATOM 284 N PHE A 20 7.687 0.362 -11.073 1.00 0.00 N ATOM 285 CA PHE A 20 7.427 -0.203 -12.429 1.00 0.00 C ATOM 286 C PHE A 20 8.270 0.555 -13.459 1.00 0.00 C ATOM 287 O PHE A 20 7.821 0.839 -14.553 1.00 0.00 O ATOM 288 CB PHE A 20 5.939 -0.052 -12.767 1.00 0.00 C ATOM 289 CG PHE A 20 5.448 -1.289 -13.483 1.00 0.00 C ATOM 290 CD1 PHE A 20 6.002 -1.653 -14.717 1.00 0.00 C ATOM 291 CD2 PHE A 20 4.438 -2.072 -12.912 1.00 0.00 C ATOM 292 CE1 PHE A 20 5.546 -2.800 -15.378 1.00 0.00 C ATOM 293 CE2 PHE A 20 3.982 -3.219 -13.573 1.00 0.00 C ATOM 294 CZ PHE A 20 4.536 -3.582 -14.806 1.00 0.00 C ATOM 0 H PHE A 20 7.212 1.243 -10.875 1.00 0.00 H new ATOM 0 HA PHE A 20 7.694 -1.260 -12.446 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.363 0.104 -11.854 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.786 0.827 -13.394 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.781 -1.049 -15.159 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.010 -1.791 -11.961 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.974 -3.081 -16.329 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.203 -3.823 -13.132 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.184 -4.466 -15.316 1.00 0.00 H new ATOM 304 N GLY A 21 9.488 0.885 -13.110 1.00 0.00 N ATOM 305 CA GLY A 21 10.369 1.627 -14.059 1.00 0.00 C ATOM 306 C GLY A 21 11.588 0.769 -14.403 1.00 0.00 C ATOM 307 O GLY A 21 12.054 0.771 -15.525 1.00 0.00 O ATOM 0 H GLY A 21 9.910 0.671 -12.206 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.817 1.874 -14.966 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.688 2.569 -13.614 1.00 0.00 H new HETATM 311 N NH2 A 22 12.127 0.026 -13.476 1.00 0.00 N TER 314 NH2 A 22