USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 165 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 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 7 5.881 -1.278 -11.715 1.00 0.00 N ATOM 2 CA ALA A 7 5.119 -0.321 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 4.135 0.400 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 4.072 0.137 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 4.389 -1.044 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 5.790 0.417 -12.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.816 -0.323 -14.201 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.115 -1.538 -14.264 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.714 -1.788 -13.196 1.00 0.00 H new ATOM 10 N ILE A 8 3.370 1.312 -12.178 1.00 0.00 N ATOM 11 CA ILE A 8 2.377 2.090 -11.446 1.00 0.00 C ATOM 12 C ILE A 8 1.454 1.174 -10.661 1.00 0.00 C ATOM 13 O ILE A 8 1.108 1.457 -9.517 1.00 0.00 O ATOM 14 CB ILE A 8 1.508 2.934 -12.397 1.00 0.00 C ATOM 15 CG1 ILE A 8 2.347 4.033 -13.051 1.00 0.00 C ATOM 16 CG2 ILE A 8 0.366 3.588 -11.635 1.00 0.00 C ATOM 17 CD1 ILE A 8 1.639 4.751 -14.180 1.00 0.00 C ATOM 0 H ILE A 8 3.420 1.531 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 2.926 2.748 -10.772 1.00 0.00 H new ATOM 0 HB ILE A 8 1.107 2.269 -13.162 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.631 4.761 -12.291 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.269 3.595 -13.433 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.238 4.180 -12.322 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.255 2.817 -11.178 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.771 4.236 -10.857 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.296 5.516 -14.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.379 4.035 -14.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.731 5.220 -13.800 1.00 0.00 H new ATOM 29 N VAL A 9 1.065 0.073 -11.295 1.00 0.00 N ATOM 30 CA VAL A 9 0.179 -0.909 -10.679 1.00 0.00 C ATOM 31 C VAL A 9 0.849 -1.548 -9.477 1.00 0.00 C ATOM 32 O VAL A 9 0.243 -1.684 -8.417 1.00 0.00 O ATOM 33 CB VAL A 9 -0.193 -2.031 -11.666 1.00 0.00 C ATOM 34 CG1 VAL A 9 -0.942 -3.144 -10.949 1.00 0.00 C ATOM 35 CG2 VAL A 9 -1.082 -1.491 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 1.353 -0.163 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.723 -0.377 -10.376 1.00 0.00 H new ATOM 0 HB VAL A 9 0.732 -2.421 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.197 -3.929 -11.661 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.312 -3.559 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.855 -2.743 -10.508 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.335 -2.297 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.996 -1.082 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.553 -0.706 -13.316 1.00 0.00 H new ATOM 45 N ALA A 10 2.105 -1.935 -9.659 1.00 0.00 N ATOM 46 CA ALA A 10 2.886 -2.566 -8.603 1.00 0.00 C ATOM 47 C ALA A 10 2.943 -1.675 -7.378 1.00 0.00 C ATOM 48 O ALA A 10 2.726 -2.130 -6.258 1.00 0.00 O ATOM 49 CB ALA A 10 4.308 -2.824 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 2.609 -1.821 -10.538 1.00 0.00 H new ATOM 0 HA ALA A 10 2.402 -3.509 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.878 -3.296 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.288 -3.483 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.778 -1.879 -9.349 1.00 0.00 H new ATOM 55 N LEU A 11 3.233 -0.416 -7.604 1.00 0.00 N ATOM 56 CA LEU A 11 3.324 0.566 -6.533 1.00 0.00 C ATOM 57 C LEU A 11 2.010 0.672 -5.796 1.00 0.00 C ATOM 58 O LEU A 11 1.972 0.617 -4.569 1.00 0.00 O ATOM 59 CB LEU A 11 3.672 1.944 -7.098 1.00 0.00 C ATOM 60 CG LEU A 11 5.102 2.124 -7.613 1.00 0.00 C ATOM 61 CD1 LEU A 11 5.272 3.491 -8.259 1.00 0.00 C ATOM 62 CD2 LEU A 11 6.102 2.009 -6.473 1.00 0.00 C ATOM 0 H LEU A 11 3.414 -0.036 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 4.106 0.237 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.984 2.163 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.492 2.688 -6.322 1.00 0.00 H new ATOM 0 HG LEU A 11 5.285 1.340 -8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.295 3.599 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.581 3.586 -9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.061 4.269 -7.525 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.112 2.140 -6.861 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.896 2.779 -5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.015 1.026 -6.011 1.00 0.00 H new ATOM 74 N VAL A 12 0.949 0.820 -6.536 1.00 0.00 N ATOM 75 CA VAL A 12 -0.384 0.937 -5.977 1.00 0.00 C ATOM 76 C VAL A 12 -0.700 -0.251 -5.096 1.00 0.00 C ATOM 77 O VAL A 12 -1.181 -0.098 -3.976 1.00 0.00 O ATOM 78 CB VAL A 12 -1.455 1.003 -7.081 1.00 0.00 C ATOM 79 CG1 VAL A 12 -2.849 0.916 -6.477 1.00 0.00 C ATOM 80 CG2 VAL A 12 -1.346 2.309 -7.853 1.00 0.00 C ATOM 0 H VAL A 12 0.976 0.864 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.400 1.858 -5.395 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.290 0.161 -7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.594 0.964 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.954 -0.026 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.999 1.747 -5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.111 2.338 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.489 3.148 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.360 2.379 -8.312 1.00 0.00 H new ATOM 90 N VAL A 13 -0.420 -1.433 -5.620 1.00 0.00 N ATOM 91 CA VAL A 13 -0.665 -2.670 -4.901 1.00 0.00 C ATOM 92 C VAL A 13 0.092 -2.685 -3.587 1.00 0.00 C ATOM 93 O VAL A 13 -0.494 -2.867 -2.522 1.00 0.00 O ATOM 94 CB VAL A 13 -0.215 -3.896 -5.717 1.00 0.00 C ATOM 95 CG1 VAL A 13 -0.319 -5.161 -4.879 1.00 0.00 C ATOM 96 CG2 VAL A 13 -1.089 -4.064 -6.951 1.00 0.00 C ATOM 0 H VAL A 13 -0.019 -1.561 -6.549 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.739 -2.722 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 0.821 -3.734 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.003 -6.017 -5.471 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.318 -5.068 -3.999 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.353 -5.305 -4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.757 -4.935 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.126 -4.203 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.011 -3.175 -7.576 1.00 0.00 H new ATOM 106 N ALA A 14 1.393 -2.494 -3.682 1.00 0.00 N ATOM 107 CA ALA A 14 2.260 -2.479 -2.512 1.00 0.00 C ATOM 108 C ALA A 14 1.996 -1.258 -1.665 1.00 0.00 C ATOM 109 O ALA A 14 1.791 -1.356 -0.457 1.00 0.00 O ATOM 110 CB ALA A 14 3.721 -2.461 -2.935 1.00 0.00 C ATOM 0 H ALA A 14 1.880 -2.345 -4.566 1.00 0.00 H new ATOM 0 HA ALA A 14 2.049 -3.379 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.356 -2.450 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.939 -3.350 -3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.916 -1.570 -3.532 1.00 0.00 H new ATOM 116 N ILE A 15 2.005 -0.109 -2.317 1.00 0.00 N ATOM 117 CA ILE A 15 1.769 1.153 -1.646 1.00 0.00 C ATOM 118 C ILE A 15 0.475 1.112 -0.873 1.00 0.00 C ATOM 119 O ILE A 15 0.406 1.550 0.273 1.00 0.00 O ATOM 120 CB ILE A 15 1.681 2.318 -2.649 1.00 0.00 C ATOM 121 CG1 ILE A 15 3.042 2.561 -3.304 1.00 0.00 C ATOM 122 CG2 ILE A 15 1.249 3.595 -1.946 1.00 0.00 C ATOM 123 CD1 ILE A 15 2.994 3.518 -4.476 1.00 0.00 C ATOM 0 H ILE A 15 2.175 -0.026 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 2.611 1.312 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 0.947 2.050 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.730 2.953 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.448 1.607 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.192 4.408 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.270 3.446 -1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.975 3.848 -1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.996 3.640 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.332 3.119 -5.245 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.619 4.485 -4.141 1.00 0.00 H new ATOM 135 N ILE A 16 -0.548 0.581 -1.517 1.00 0.00 N ATOM 136 CA ILE A 16 -1.859 0.470 -0.912 1.00 0.00 C ATOM 137 C ILE A 16 -1.859 -0.587 0.171 1.00 0.00 C ATOM 138 O ILE A 16 -2.524 -0.445 1.194 1.00 0.00 O ATOM 139 CB ILE A 16 -2.928 0.082 -1.950 1.00 0.00 C ATOM 140 CG1 ILE A 16 -3.126 1.213 -2.961 1.00 0.00 C ATOM 141 CG2 ILE A 16 -4.259 -0.192 -1.266 1.00 0.00 C ATOM 142 CD1 ILE A 16 -3.973 0.825 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 -0.493 0.217 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.095 1.447 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.585 -0.816 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.591 2.061 -2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.150 1.547 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.003 -0.465 -2.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.141 -1.011 -0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.587 0.703 -0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.068 1.678 -4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.500 -0.002 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.962 0.519 -3.812 1.00 0.00 H new ATOM 154 N ILE A 17 -1.107 -1.642 -0.072 1.00 0.00 N ATOM 155 CA ILE A 17 -1.000 -2.742 0.868 1.00 0.00 C ATOM 156 C ILE A 17 -0.287 -2.307 2.132 1.00 0.00 C ATOM 157 O ILE A 17 -0.737 -2.589 3.240 1.00 0.00 O ATOM 158 CB ILE A 17 -0.212 -3.922 0.269 1.00 0.00 C ATOM 159 CG1 ILE A 17 -0.989 -4.549 -0.890 1.00 0.00 C ATOM 160 CG2 ILE A 17 0.029 -4.991 1.323 1.00 0.00 C ATOM 161 CD1 ILE A 17 -0.187 -5.550 -1.692 1.00 0.00 C ATOM 0 H ILE A 17 -0.555 -1.762 -0.922 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.019 -3.055 1.095 1.00 0.00 H new ATOM 0 HB ILE A 17 0.742 -3.538 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.877 -5.042 -0.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.333 -3.757 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.587 -5.817 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.601 -4.566 2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.928 -5.357 1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.805 -5.951 -2.495 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.688 -5.058 -2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.135 -6.363 -1.041 1.00 0.00 H new ATOM 173 N ALA A 18 0.813 -1.625 1.949 1.00 0.00 N ATOM 174 CA ALA A 18 1.611 -1.137 3.061 1.00 0.00 C ATOM 175 C ALA A 18 0.863 -0.085 3.836 1.00 0.00 C ATOM 176 O ALA A 18 0.666 -0.208 5.042 1.00 0.00 O ATOM 177 CB ALA A 18 2.908 -0.525 2.554 1.00 0.00 C ATOM 0 H ALA A 18 1.187 -1.389 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 1.826 -1.987 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.495 -0.164 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.479 -1.279 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.681 0.307 1.888 1.00 0.00 H new ATOM 183 N ILE A 19 0.451 0.944 3.132 1.00 0.00 N ATOM 184 CA ILE A 19 -0.280 2.036 3.731 1.00 0.00 C ATOM 185 C ILE A 19 -1.456 1.523 4.517 1.00 0.00 C ATOM 186 O ILE A 19 -1.673 1.910 5.663 1.00 0.00 O ATOM 187 CB ILE A 19 -0.816 3.009 2.664 1.00 0.00 C ATOM 188 CG1 ILE A 19 0.341 3.736 1.976 1.00 0.00 C ATOM 189 CG2 ILE A 19 -1.728 4.047 3.300 1.00 0.00 C ATOM 190 CD1 ILE A 19 -0.075 4.523 0.752 1.00 0.00 C ATOM 0 H ILE A 19 0.613 1.047 2.130 1.00 0.00 H new ATOM 0 HA ILE A 19 0.418 2.557 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.375 2.426 1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.809 4.413 2.691 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.097 3.006 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.098 4.726 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.570 3.547 3.778 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.170 4.613 4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.798 5.010 0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.515 3.848 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.808 5.278 1.037 1.00 0.00 H new ATOM 202 N VAL A 20 -2.208 0.648 3.884 1.00 0.00 N ATOM 203 CA VAL A 20 -3.373 0.061 4.501 1.00 0.00 C ATOM 204 C VAL A 20 -2.987 -0.747 5.718 1.00 0.00 C ATOM 205 O VAL A 20 -3.601 -0.632 6.776 1.00 0.00 O ATOM 206 CB VAL A 20 -4.113 -0.878 3.530 1.00 0.00 C ATOM 207 CG1 VAL A 20 -5.210 -1.640 4.259 1.00 0.00 C ATOM 208 CG2 VAL A 20 -4.750 -0.082 2.401 1.00 0.00 C ATOM 0 H VAL A 20 -2.029 0.326 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.025 0.887 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.383 -1.578 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.723 -2.299 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.770 -2.234 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.924 -0.934 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.269 -0.761 1.724 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.462 0.631 2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.976 0.455 1.853 1.00 0.00 H new ATOM 218 N VAL A 21 -1.972 -1.558 5.549 1.00 0.00 N ATOM 219 CA VAL A 21 -1.480 -2.400 6.620 1.00 0.00 C ATOM 220 C VAL A 21 -0.891 -1.574 7.734 1.00 0.00 C ATOM 221 O VAL A 21 -1.303 -1.675 8.887 1.00 0.00 O ATOM 222 CB VAL A 21 -0.383 -3.361 6.124 1.00 0.00 C ATOM 223 CG1 VAL A 21 0.220 -4.128 7.291 1.00 0.00 C ATOM 224 CG2 VAL A 21 -0.960 -4.363 5.136 1.00 0.00 C ATOM 0 H VAL A 21 -1.463 -1.656 4.670 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.337 -2.968 6.982 1.00 0.00 H new ATOM 0 HB VAL A 21 0.387 -2.763 5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.993 -4.802 6.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.659 -3.426 8.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.559 -4.706 7.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.171 -5.034 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.745 -4.942 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.378 -3.832 4.281 1.00 0.00 H new ATOM 234 N TRP A 22 0.068 -0.767 7.369 1.00 0.00 N ATOM 235 CA TRP A 22 0.734 0.091 8.319 1.00 0.00 C ATOM 236 C TRP A 22 -0.257 0.897 9.102 1.00 0.00 C ATOM 237 O TRP A 22 -0.052 1.196 10.276 1.00 0.00 O ATOM 238 CB TRP A 22 1.674 1.060 7.599 1.00 0.00 C ATOM 239 CG TRP A 22 2.421 1.970 8.525 1.00 0.00 C ATOM 240 CD1 TRP A 22 3.590 1.698 9.175 1.00 0.00 C ATOM 241 CD2 TRP A 22 2.051 3.302 8.904 1.00 0.00 C ATOM 242 NE1 TRP A 22 3.972 2.776 9.936 1.00 0.00 N ATOM 243 CE2 TRP A 22 3.042 3.774 9.786 1.00 0.00 C ATOM 244 CE3 TRP A 22 0.978 4.140 8.584 1.00 0.00 C ATOM 245 CZ2 TRP A 22 2.992 5.048 10.352 1.00 0.00 C ATOM 246 CZ3 TRP A 22 0.934 5.401 9.147 1.00 0.00 C ATOM 247 CH2 TRP A 22 1.932 5.845 10.021 1.00 0.00 C ATOM 0 H TRP A 22 0.410 -0.683 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 1.300 -0.551 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 2.390 0.488 7.009 1.00 0.00 H new ATOM 0 HB3 TRP A 22 1.095 1.663 6.900 1.00 0.00 H new ATOM 0 HD1 TRP A 22 4.136 0.769 9.102 1.00 0.00 H new ATOM 0 HE1 TRP A 22 4.809 2.826 10.517 1.00 0.00 H new ATOM 0 HE3 TRP A 22 0.201 3.809 7.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.762 5.392 11.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.111 6.058 8.907 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.864 6.837 10.442 1.00 0.00 H new ATOM 258 N SER A 23 -1.330 1.242 8.435 1.00 0.00 N ATOM 259 CA SER A 23 -2.375 2.017 9.045 1.00 0.00 C ATOM 260 C SER A 23 -3.103 1.210 10.085 1.00 0.00 C ATOM 261 O SER A 23 -3.405 1.697 11.172 1.00 0.00 O ATOM 262 CB SER A 23 -3.390 2.470 7.993 1.00 0.00 C ATOM 263 OG SER A 23 -4.433 3.226 8.583 1.00 0.00 O ATOM 0 H SER A 23 -1.501 0.994 7.460 1.00 0.00 H new ATOM 0 HA SER A 23 -1.908 2.884 9.513 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.888 3.068 7.233 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.808 1.599 7.488 1.00 0.00 H new ATOM 0 HG SER A 23 -5.067 3.505 7.890 1.00 0.00 H new ATOM 269 N ILE A 24 -3.376 -0.018 9.736 1.00 0.00 N ATOM 270 CA ILE A 24 -4.070 -0.917 10.623 1.00 0.00 C ATOM 271 C ILE A 24 -3.373 -1.019 11.961 1.00 0.00 C ATOM 272 O ILE A 24 -4.006 -0.945 13.012 1.00 0.00 O ATOM 273 CB ILE A 24 -4.151 -2.338 10.036 1.00 0.00 C ATOM 274 CG1 ILE A 24 -5.049 -2.353 8.797 1.00 0.00 C ATOM 275 CG2 ILE A 24 -4.727 -3.305 11.059 1.00 0.00 C ATOM 276 CD1 ILE A 24 -4.990 -3.647 8.015 1.00 0.00 C ATOM 0 H ILE A 24 -3.126 -0.424 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.071 -0.505 10.749 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.141 -2.645 9.766 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.079 -2.172 9.104 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.762 -1.530 8.142 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.777 -4.304 10.627 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.089 -3.323 11.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.729 -2.981 11.342 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.653 -3.581 7.152 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.969 -3.821 7.676 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.306 -4.472 8.653 1.00 0.00 H new ATOM 288 N VAL A 25 -2.091 -1.186 11.904 1.00 0.00 N ATOM 289 CA VAL A 25 -1.281 -1.302 13.101 1.00 0.00 C ATOM 290 C VAL A 25 0.181 -1.488 12.719 1.00 0.00 C ATOM 291 O VAL A 25 0.515 -1.522 11.537 1.00 0.00 O ATOM 292 CB VAL A 25 -1.775 -2.478 13.938 1.00 0.00 C ATOM 293 CG1 VAL A 25 -0.935 -2.589 15.207 1.00 0.00 C ATOM 294 CG2 VAL A 25 -3.237 -2.256 14.313 1.00 0.00 C ATOM 0 H VAL A 25 -1.564 -1.247 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.368 -0.391 13.693 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.683 -3.398 13.361 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.288 -3.429 15.805 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.110 -2.748 14.939 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.026 -1.669 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.591 -3.096 14.911 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.329 -1.336 14.890 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.837 -2.178 13.407 1.00 0.00 H new TER 304 VAL A 25