USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 166 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 5.332 -12.536 -11.714 1.00 0.00 N ATOM 2 CA ALA A 7 6.326 -11.822 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 7.094 -10.874 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 6.835 -10.799 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 5.639 -11.057 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 7.030 -12.529 -12.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.387 -10.520 -14.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.109 -11.758 -14.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.930 -10.346 -13.195 1.00 0.00 H new ATOM 11 N ILE A 8 8.043 -10.155 -12.178 1.00 0.00 N ATOM 12 CA ILE A 8 8.868 -9.200 -11.446 1.00 0.00 C ATOM 13 C ILE A 8 7.998 -8.234 -10.661 1.00 0.00 C ATOM 14 O ILE A 8 8.297 -7.902 -9.517 1.00 0.00 O ATOM 15 CB ILE A 8 9.752 -8.373 -12.397 1.00 0.00 C ATOM 16 CG1 ILE A 8 10.810 -9.263 -13.052 1.00 0.00 C ATOM 17 CG2 ILE A 8 10.461 -7.263 -11.636 1.00 0.00 C ATOM 18 CD1 ILE A 8 11.561 -8.591 -14.180 1.00 0.00 C ATOM 0 H ILE A 8 8.261 -10.217 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 9.499 -9.780 -10.772 1.00 0.00 H new ATOM 0 HB ILE A 8 9.106 -7.942 -13.161 1.00 0.00 H new ATOM 0 HG12 ILE A 8 11.524 -9.582 -12.292 1.00 0.00 H new ATOM 0 HG13 ILE A 8 10.328 -10.163 -13.434 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.081 -6.689 -12.324 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.722 -6.605 -11.179 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.089 -7.698 -10.859 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.293 -9.285 -14.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.859 -8.297 -14.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.073 -7.707 -13.800 1.00 0.00 H new ATOM 30 N VAL A 9 6.917 -7.792 -11.295 1.00 0.00 N ATOM 31 CA VAL A 9 5.979 -6.860 -10.679 1.00 0.00 C ATOM 32 C VAL A 9 5.309 -7.498 -9.477 1.00 0.00 C ATOM 33 O VAL A 9 5.201 -6.886 -8.417 1.00 0.00 O ATOM 34 CB VAL A 9 4.876 -6.435 -11.666 1.00 0.00 C ATOM 35 CG1 VAL A 9 3.800 -5.633 -10.949 1.00 0.00 C ATOM 36 CG2 VAL A 9 5.458 -5.573 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 6.667 -8.068 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 6.554 -5.985 -10.377 1.00 0.00 H new ATOM 0 HB VAL A 9 4.442 -7.341 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.029 -5.341 -11.661 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.355 -6.243 -10.162 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.244 -4.740 -10.509 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.665 -5.282 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.910 -4.680 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 6.217 -6.139 -13.316 1.00 0.00 H new ATOM 46 N ALA A 10 4.861 -8.733 -9.659 1.00 0.00 N ATOM 47 CA ALA A 10 4.193 -9.483 -8.603 1.00 0.00 C ATOM 48 C ALA A 10 5.080 -9.583 -7.378 1.00 0.00 C ATOM 49 O ALA A 10 4.636 -9.344 -6.258 1.00 0.00 O ATOM 50 CB ALA A 10 3.867 -10.891 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 4.950 -9.242 -10.539 1.00 0.00 H new ATOM 0 HA ALA A 10 3.274 -8.954 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.368 -11.438 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.210 -10.840 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.788 -11.406 -9.349 1.00 0.00 H new ATOM 56 N LEU A 11 6.324 -9.934 -7.604 1.00 0.00 N ATOM 57 CA LEU A 11 7.300 -10.073 -6.533 1.00 0.00 C ATOM 58 C LEU A 11 7.469 -8.765 -5.796 1.00 0.00 C ATOM 59 O LEU A 11 7.417 -8.725 -4.569 1.00 0.00 O ATOM 60 CB LEU A 11 8.660 -10.488 -7.098 1.00 0.00 C ATOM 61 CG LEU A 11 8.770 -11.924 -7.613 1.00 0.00 C ATOM 62 CD1 LEU A 11 10.127 -12.161 -8.259 1.00 0.00 C ATOM 63 CD2 LEU A 11 8.606 -12.918 -6.474 1.00 0.00 C ATOM 0 H LEU A 11 6.695 -10.133 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 6.934 -10.838 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.912 -9.811 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.411 -10.344 -6.321 1.00 0.00 H new ATOM 0 HG LEU A 11 7.978 -12.068 -8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.184 -13.188 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.256 -11.476 -9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.914 -11.989 -7.525 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.688 -13.933 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.385 -12.750 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.628 -12.784 -6.012 1.00 0.00 H new ATOM 75 N VAL A 12 7.669 -7.712 -6.536 1.00 0.00 N ATOM 76 CA VAL A 12 7.850 -6.386 -5.977 1.00 0.00 C ATOM 77 C VAL A 12 6.679 -6.014 -5.096 1.00 0.00 C ATOM 78 O VAL A 12 6.855 -5.540 -3.976 1.00 0.00 O ATOM 79 CB VAL A 12 7.966 -5.319 -7.081 1.00 0.00 C ATOM 80 CG1 VAL A 12 7.947 -3.923 -6.477 1.00 0.00 C ATOM 81 CG2 VAL A 12 9.266 -5.491 -7.853 1.00 0.00 C ATOM 0 H VAL A 12 7.713 -7.741 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 8.772 -6.414 -5.396 1.00 0.00 H new ATOM 0 HB VAL A 12 7.117 -5.443 -7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.030 -3.182 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.012 -3.773 -5.937 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.785 -3.813 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.332 -4.729 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 10.110 -5.388 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 9.288 -6.479 -8.312 1.00 0.00 H new ATOM 91 N VAL A 13 5.484 -6.235 -5.620 1.00 0.00 N ATOM 92 CA VAL A 13 4.261 -5.932 -4.901 1.00 0.00 C ATOM 93 C VAL A 13 4.209 -6.687 -3.587 1.00 0.00 C ATOM 94 O VAL A 13 4.056 -6.093 -2.522 1.00 0.00 O ATOM 95 CB VAL A 13 3.015 -6.323 -5.717 1.00 0.00 C ATOM 96 CG1 VAL A 13 1.756 -6.160 -4.879 1.00 0.00 C ATOM 97 CG2 VAL A 13 2.888 -5.442 -6.951 1.00 0.00 C ATOM 0 H VAL A 13 5.337 -6.627 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 13 4.261 -4.857 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 3.128 -7.365 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.885 -6.441 -5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.819 -6.801 -4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.661 -5.121 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.002 -5.732 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.798 -4.399 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.773 -5.562 -7.576 1.00 0.00 H new ATOM 107 N ALA A 14 4.338 -7.995 -3.682 1.00 0.00 N ATOM 108 CA ALA A 14 4.310 -8.862 -2.512 1.00 0.00 C ATOM 109 C ALA A 14 5.543 -8.657 -1.665 1.00 0.00 C ATOM 110 O ALA A 14 5.455 -8.448 -0.457 1.00 0.00 O ATOM 111 CB ALA A 14 4.257 -10.322 -2.935 1.00 0.00 C ATOM 0 H ALA A 14 4.465 -8.489 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 14 3.421 -8.608 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.237 -10.957 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.359 -10.497 -3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.137 -10.560 -3.532 1.00 0.00 H new ATOM 117 N ILE A 15 6.690 -8.722 -2.317 1.00 0.00 N ATOM 118 CA ILE A 15 7.962 -8.548 -1.646 1.00 0.00 C ATOM 119 C ILE A 15 7.984 -7.253 -0.873 1.00 0.00 C ATOM 120 O ILE A 15 8.424 -7.205 0.273 1.00 0.00 O ATOM 121 CB ILE A 15 9.130 -8.517 -2.649 1.00 0.00 C ATOM 122 CG1 ILE A 15 9.307 -9.889 -3.304 1.00 0.00 C ATOM 123 CG2 ILE A 15 10.427 -8.148 -1.946 1.00 0.00 C ATOM 124 CD1 ILE A 15 10.264 -9.887 -4.476 1.00 0.00 C ATOM 0 H ILE A 15 6.764 -8.896 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 8.079 -9.397 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 8.897 -7.771 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.666 -10.595 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.335 -10.248 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 15 11.241 -8.131 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.326 -7.163 -1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.644 -8.885 -1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.337 -10.894 -4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.897 -9.207 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 11.248 -9.559 -4.142 1.00 0.00 H new ATOM 136 N ILE A 16 7.503 -6.206 -1.517 1.00 0.00 N ATOM 137 CA ILE A 16 7.455 -4.891 -0.912 1.00 0.00 C ATOM 138 C ILE A 16 6.399 -4.839 0.171 1.00 0.00 C ATOM 139 O ILE A 16 6.573 -4.182 1.194 1.00 0.00 O ATOM 140 CB ILE A 16 7.119 -3.804 -1.950 1.00 0.00 C ATOM 141 CG1 ILE A 16 8.259 -3.661 -2.961 1.00 0.00 C ATOM 142 CG2 ILE A 16 6.909 -2.462 -1.267 1.00 0.00 C ATOM 143 CD1 ILE A 16 7.913 -2.797 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 7.137 -6.244 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 8.443 -4.703 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 16 6.205 -4.104 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 16 9.128 -3.238 -2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.546 -4.652 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.673 -1.706 -2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.085 -2.540 -0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.818 -2.177 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.770 -2.743 -4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.064 -3.230 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.655 -1.794 -3.813 1.00 0.00 H new ATOM 155 N ILE A 17 5.310 -5.540 -0.072 1.00 0.00 N ATOM 156 CA ILE A 17 4.205 -5.593 0.868 1.00 0.00 C ATOM 157 C ILE A 17 4.606 -6.326 2.132 1.00 0.00 C ATOM 158 O ILE A 17 4.345 -5.863 3.240 1.00 0.00 O ATOM 159 CB ILE A 17 2.989 -6.324 0.269 1.00 0.00 C ATOM 160 CG1 ILE A 17 2.400 -5.517 -0.891 1.00 0.00 C ATOM 161 CG2 ILE A 17 1.908 -6.512 1.323 1.00 0.00 C ATOM 162 CD1 ILE A 17 1.362 -6.270 -1.693 1.00 0.00 C ATOM 0 H ILE A 17 5.165 -6.086 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 17 3.940 -4.560 1.095 1.00 0.00 H new ATOM 0 HB ILE A 17 3.327 -7.296 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.950 -4.606 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.208 -5.211 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.056 -7.030 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.304 -7.102 2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.588 -5.538 1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.991 -5.634 -2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.812 -7.167 -2.119 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.534 -6.553 -1.043 1.00 0.00 H new ATOM 174 N ALA A 18 5.233 -7.458 1.949 1.00 0.00 N ATOM 175 CA ALA A 18 5.682 -8.279 3.061 1.00 0.00 C ATOM 176 C ALA A 18 6.769 -7.582 3.836 1.00 0.00 C ATOM 177 O ALA A 18 6.655 -7.380 5.042 1.00 0.00 O ATOM 178 CB ALA A 18 6.231 -9.604 2.554 1.00 0.00 C ATOM 0 H ALA A 18 5.450 -7.843 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 4.823 -8.453 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.563 -10.207 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.450 -10.138 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.073 -9.418 1.888 1.00 0.00 H new ATOM 184 N ILE A 19 7.817 -7.221 3.132 1.00 0.00 N ATOM 185 CA ILE A 19 8.943 -6.543 3.731 1.00 0.00 C ATOM 186 C ILE A 19 8.487 -5.344 4.517 1.00 0.00 C ATOM 187 O ILE A 19 8.884 -5.146 5.663 1.00 0.00 O ATOM 188 CB ILE A 19 9.940 -6.054 2.664 1.00 0.00 C ATOM 189 CG1 ILE A 19 10.611 -7.244 1.975 1.00 0.00 C ATOM 190 CG2 ILE A 19 11.021 -5.193 3.300 1.00 0.00 C ATOM 191 CD1 ILE A 19 11.417 -6.867 0.752 1.00 0.00 C ATOM 0 H ILE A 19 7.913 -7.389 2.130 1.00 0.00 H new ATOM 0 HA ILE A 19 9.430 -7.265 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 9.384 -5.468 1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.265 -7.744 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.845 -7.964 1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.717 -4.856 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.562 -4.328 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.560 -5.777 4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 11.862 -7.763 0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.765 -6.394 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.206 -6.171 1.037 1.00 0.00 H new ATOM 203 N VAL A 20 7.650 -4.551 3.884 1.00 0.00 N ATOM 204 CA VAL A 20 7.120 -3.359 4.501 1.00 0.00 C ATOM 205 C VAL A 20 6.294 -3.705 5.718 1.00 0.00 C ATOM 206 O VAL A 20 6.439 -3.098 6.776 1.00 0.00 O ATOM 207 CB VAL A 20 6.218 -2.574 3.530 1.00 0.00 C ATOM 208 CG1 VAL A 20 5.510 -1.442 4.258 1.00 0.00 C ATOM 209 CG2 VAL A 20 7.044 -1.977 2.401 1.00 0.00 C ATOM 0 H VAL A 20 7.320 -4.715 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 7.977 -2.748 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 5.483 -3.269 3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.877 -0.898 3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.895 -1.853 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.250 -0.763 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.391 -1.426 1.724 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.791 -1.300 2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.543 -2.776 1.853 1.00 0.00 H new ATOM 219 N VAL A 21 5.435 -4.680 5.549 1.00 0.00 N ATOM 220 CA VAL A 21 4.570 -5.130 6.620 1.00 0.00 C ATOM 221 C VAL A 21 5.366 -5.759 7.734 1.00 0.00 C ATOM 222 O VAL A 21 5.286 -5.342 8.887 1.00 0.00 O ATOM 223 CB VAL A 21 3.556 -6.178 6.124 1.00 0.00 C ATOM 224 CG1 VAL A 21 2.760 -6.743 7.291 1.00 0.00 C ATOM 225 CG2 VAL A 21 2.584 -5.553 5.136 1.00 0.00 C ATOM 0 H VAL A 21 5.313 -5.184 4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 4.045 -4.246 6.982 1.00 0.00 H new ATOM 0 HB VAL A 21 4.115 -6.977 5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.048 -7.482 6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.440 -7.216 8.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.221 -5.937 7.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.875 -6.308 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.044 -4.740 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.135 -5.162 4.281 1.00 0.00 H new ATOM 235 N TRP A 22 6.126 -6.756 7.369 1.00 0.00 N ATOM 236 CA TRP A 22 6.951 -7.463 8.319 1.00 0.00 C ATOM 237 C TRP A 22 7.804 -6.512 9.102 1.00 0.00 C ATOM 238 O TRP A 22 8.093 -6.731 10.276 1.00 0.00 O ATOM 239 CB TRP A 22 7.873 -8.448 7.599 1.00 0.00 C ATOM 240 CG TRP A 22 8.746 -9.239 8.524 1.00 0.00 C ATOM 241 CD1 TRP A 22 8.418 -10.393 9.175 1.00 0.00 C ATOM 242 CD2 TRP A 22 10.094 -8.933 8.903 1.00 0.00 C ATOM 243 NE1 TRP A 22 9.476 -10.827 9.936 1.00 0.00 N ATOM 244 CE2 TRP A 22 10.519 -9.946 9.786 1.00 0.00 C ATOM 245 CE3 TRP A 22 10.983 -7.903 8.583 1.00 0.00 C ATOM 246 CZ2 TRP A 22 11.793 -9.959 10.351 1.00 0.00 C ATOM 247 CZ3 TRP A 22 12.245 -7.919 9.146 1.00 0.00 C ATOM 248 CH2 TRP A 22 12.641 -8.938 10.020 1.00 0.00 C ATOM 0 H TRP A 22 6.193 -7.102 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 6.283 -7.998 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 7.267 -9.135 7.009 1.00 0.00 H new ATOM 0 HB3 TRP A 22 8.503 -7.898 6.900 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.464 -10.893 9.102 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.486 -11.665 10.517 1.00 0.00 H new ATOM 0 HE3 TRP A 22 10.690 -7.111 7.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.099 -10.746 11.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 12.941 -7.128 8.906 1.00 0.00 H new ATOM 0 HH2 TRP A 22 13.635 -8.918 10.441 1.00 0.00 H new ATOM 259 N SER A 23 8.200 -5.456 8.435 1.00 0.00 N ATOM 260 CA SER A 23 9.025 -4.451 9.045 1.00 0.00 C ATOM 261 C SER A 23 8.255 -3.684 10.085 1.00 0.00 C ATOM 262 O SER A 23 8.756 -3.406 11.172 1.00 0.00 O ATOM 263 CB SER A 23 9.527 -3.460 7.994 1.00 0.00 C ATOM 264 OG SER A 23 10.334 -2.455 8.584 1.00 0.00 O ATOM 0 H SER A 23 7.960 -5.272 7.461 1.00 0.00 H new ATOM 0 HA SER A 23 9.868 -4.960 9.513 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.100 -3.991 7.234 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.678 -2.999 7.489 1.00 0.00 H new ATOM 0 HG SER A 23 10.643 -1.835 7.891 1.00 0.00 H new ATOM 270 N ILE A 24 7.042 -3.352 9.736 1.00 0.00 N ATOM 271 CA ILE A 24 6.176 -2.615 10.623 1.00 0.00 C ATOM 272 C ILE A 24 6.041 -3.306 11.961 1.00 0.00 C ATOM 273 O ILE A 24 6.145 -2.678 13.012 1.00 0.00 O ATOM 274 CB ILE A 24 4.760 -2.467 10.035 1.00 0.00 C ATOM 275 CG1 ILE A 24 4.789 -1.570 8.796 1.00 0.00 C ATOM 276 CG2 ILE A 24 3.821 -1.845 11.058 1.00 0.00 C ATOM 277 CD1 ILE A 24 3.493 -1.568 8.014 1.00 0.00 C ATOM 0 H ILE A 24 6.625 -3.582 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 6.635 -1.634 10.749 1.00 0.00 H new ATOM 0 HB ILE A 24 4.405 -3.461 9.765 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.019 -0.550 9.103 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.597 -1.896 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.825 -1.748 10.626 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.773 -2.481 11.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.192 -0.860 11.340 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.590 -0.910 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.271 -2.580 7.676 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.684 -1.213 8.652 1.00 0.00 H new ATOM 289 N VAL A 25 5.813 -4.579 11.904 1.00 0.00 N ATOM 290 CA VAL A 25 5.658 -5.382 13.101 1.00 0.00 C ATOM 291 C VAL A 25 5.403 -6.833 12.719 1.00 0.00 C ATOM 292 O VAL A 25 5.353 -7.166 11.537 1.00 0.00 O ATOM 293 CB VAL A 25 4.506 -4.832 13.937 1.00 0.00 C ATOM 294 CG1 VAL A 25 4.355 -5.665 15.207 1.00 0.00 C ATOM 295 CG2 VAL A 25 4.798 -3.382 14.312 1.00 0.00 C ATOM 0 H VAL A 25 5.727 -5.102 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 6.572 -5.338 13.694 1.00 0.00 H new ATOM 0 HB VAL A 25 3.583 -4.880 13.360 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.532 -5.272 15.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.147 -6.701 14.940 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.278 -5.617 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.976 -2.988 14.909 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.721 -3.334 14.889 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.906 -2.786 13.406 1.00 0.00 H new TER 305 VAL A 25