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 -5.640 -12.057 -11.714 1.00 0.00 N ATOM 2 CA ALA A 7 -4.927 -13.051 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 -3.979 -13.819 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 -3.904 -13.560 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 -4.162 -12.364 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 -5.634 -13.755 -12.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.626 -13.112 -14.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.863 -11.834 -14.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.450 -11.655 -13.195 1.00 0.00 H new ATOM 11 N ILE A 8 -3.260 -14.768 -12.178 1.00 0.00 N ATOM 12 CA ILE A 8 -2.305 -15.593 -11.446 1.00 0.00 C ATOM 13 C ILE A 8 -1.339 -14.723 -10.661 1.00 0.00 C ATOM 14 O ILE A 8 -1.007 -15.022 -9.517 1.00 0.00 O ATOM 15 CB ILE A 8 -1.478 -16.477 -12.397 1.00 0.00 C ATOM 16 CG1 ILE A 8 -2.368 -17.535 -13.052 1.00 0.00 C ATOM 17 CG2 ILE A 8 -0.368 -17.186 -11.636 1.00 0.00 C ATOM 18 CD1 ILE A 8 -1.696 -18.286 -14.180 1.00 0.00 C ATOM 0 H ILE A 8 -3.322 -14.986 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.885 -16.224 -10.772 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.047 -15.831 -13.161 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.687 -18.249 -12.292 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.268 -17.053 -13.434 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.206 -17.806 -12.324 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.290 -16.447 -11.179 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.803 -17.814 -10.859 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.390 -19.018 -14.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.402 -17.584 -14.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.812 -18.798 -13.800 1.00 0.00 H new ATOM 30 N VAL A 9 -0.897 -13.642 -11.295 1.00 0.00 N ATOM 31 CA VAL A 9 0.035 -12.704 -10.679 1.00 0.00 C ATOM 32 C VAL A 9 -0.603 -12.034 -9.477 1.00 0.00 C ATOM 33 O VAL A 9 0.009 -11.926 -8.417 1.00 0.00 O ATOM 34 CB VAL A 9 0.460 -11.601 -11.666 1.00 0.00 C ATOM 35 CG1 VAL A 9 1.262 -10.525 -10.949 1.00 0.00 C ATOM 36 CG2 VAL A 9 1.322 -12.183 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 -1.173 -13.392 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 0.910 -13.279 -10.377 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.446 -11.167 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.554 -9.754 -11.661 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.652 -10.080 -10.162 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.155 -10.969 -10.509 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.613 -11.390 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.215 -12.635 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.756 -12.942 -13.316 1.00 0.00 H new ATOM 46 N ALA A 10 -1.838 -11.586 -9.659 1.00 0.00 N ATOM 47 CA ALA A 10 -2.588 -10.918 -8.603 1.00 0.00 C ATOM 48 C ALA A 10 -2.688 -11.805 -7.378 1.00 0.00 C ATOM 49 O ALA A 10 -2.449 -11.361 -6.258 1.00 0.00 O ATOM 50 CB ALA A 10 -3.996 -10.592 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 -2.347 -11.675 -10.539 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.059 -9.999 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.543 -10.093 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.945 -9.935 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.511 -11.513 -9.349 1.00 0.00 H new ATOM 56 N LEU A 11 -3.039 -13.049 -7.604 1.00 0.00 N ATOM 57 CA LEU A 11 -3.178 -14.025 -6.533 1.00 0.00 C ATOM 58 C LEU A 11 -1.870 -14.194 -5.796 1.00 0.00 C ATOM 59 O LEU A 11 -1.830 -14.142 -4.569 1.00 0.00 O ATOM 60 CB LEU A 11 -3.593 -15.385 -7.098 1.00 0.00 C ATOM 61 CG LEU A 11 -5.029 -15.495 -7.613 1.00 0.00 C ATOM 62 CD1 LEU A 11 -5.266 -16.852 -8.259 1.00 0.00 C ATOM 63 CD2 LEU A 11 -6.023 -15.331 -6.474 1.00 0.00 C ATOM 0 H LEU A 11 -3.238 -13.420 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.943 -13.659 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.916 -15.637 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.449 -16.136 -6.321 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.173 -14.703 -8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.293 -16.909 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.581 -16.981 -9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.094 -17.639 -7.525 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.038 -15.413 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.855 -16.110 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.889 -14.353 -6.012 1.00 0.00 H new ATOM 75 N VAL A 12 -0.817 -14.394 -6.536 1.00 0.00 N ATOM 76 CA VAL A 12 0.509 -14.575 -5.977 1.00 0.00 C ATOM 77 C VAL A 12 0.881 -13.404 -5.096 1.00 0.00 C ATOM 78 O VAL A 12 1.355 -13.580 -3.976 1.00 0.00 O ATOM 79 CB VAL A 12 1.576 -14.691 -7.081 1.00 0.00 C ATOM 80 CG1 VAL A 12 2.972 -14.672 -6.477 1.00 0.00 C ATOM 81 CG2 VAL A 12 1.404 -15.991 -7.853 1.00 0.00 C ATOM 0 H VAL A 12 -0.846 -14.438 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 0.481 -15.497 -5.396 1.00 0.00 H new ATOM 0 HB VAL A 12 1.452 -13.842 -7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.713 -14.755 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.122 -13.737 -5.937 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.082 -15.510 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.166 -16.057 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.507 -16.835 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.416 -16.013 -8.312 1.00 0.00 H new ATOM 91 N VAL A 13 0.660 -12.209 -5.620 1.00 0.00 N ATOM 92 CA VAL A 13 0.963 -10.986 -4.901 1.00 0.00 C ATOM 93 C VAL A 13 0.208 -10.934 -3.587 1.00 0.00 C ATOM 94 O VAL A 13 0.802 -10.781 -2.522 1.00 0.00 O ATOM 95 CB VAL A 13 0.572 -9.740 -5.717 1.00 0.00 C ATOM 96 CG1 VAL A 13 0.735 -8.481 -4.879 1.00 0.00 C ATOM 97 CG2 VAL A 13 1.453 -9.613 -6.951 1.00 0.00 C ATOM 0 H VAL A 13 0.268 -12.062 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 13 2.038 -10.986 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.470 -9.853 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.454 -7.610 -5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.094 -8.544 -4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.774 -8.386 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.163 -8.727 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.496 -9.523 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.333 -10.498 -7.576 1.00 0.00 H new ATOM 107 N ALA A 14 -1.100 -11.063 -3.682 1.00 0.00 N ATOM 108 CA ALA A 14 -1.967 -11.035 -2.512 1.00 0.00 C ATOM 109 C ALA A 14 -1.762 -12.268 -1.665 1.00 0.00 C ATOM 110 O ALA A 14 -1.553 -12.180 -0.457 1.00 0.00 O ATOM 111 CB ALA A 14 -3.427 -10.982 -2.935 1.00 0.00 C ATOM 0 H ALA A 14 -1.594 -11.190 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.713 -10.146 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.062 -10.962 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.602 -10.084 -3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.665 -11.862 -3.532 1.00 0.00 H new ATOM 117 N ILE A 15 -1.827 -13.415 -2.317 1.00 0.00 N ATOM 118 CA ILE A 15 -1.653 -14.687 -1.646 1.00 0.00 C ATOM 119 C ILE A 15 -0.358 -14.709 -0.873 1.00 0.00 C ATOM 120 O ILE A 15 -0.310 -15.149 0.273 1.00 0.00 O ATOM 121 CB ILE A 15 -1.622 -15.855 -2.649 1.00 0.00 C ATOM 122 CG1 ILE A 15 -2.994 -16.032 -3.304 1.00 0.00 C ATOM 123 CG2 ILE A 15 -1.253 -17.152 -1.946 1.00 0.00 C ATOM 124 CD1 ILE A 15 -2.992 -16.989 -4.476 1.00 0.00 C ATOM 0 H ILE A 15 -2.001 -13.489 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.502 -14.804 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.876 -15.622 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.700 -16.391 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.353 -15.060 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.236 -17.966 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.268 -17.051 -1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.990 -17.369 -1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.999 -17.062 -4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.312 -16.622 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.664 -17.973 -4.142 1.00 0.00 H new ATOM 136 N ILE A 16 0.689 -14.228 -1.517 1.00 0.00 N ATOM 137 CA ILE A 16 2.004 -14.180 -0.912 1.00 0.00 C ATOM 138 C ILE A 16 2.056 -13.124 0.171 1.00 0.00 C ATOM 139 O ILE A 16 2.713 -13.298 1.194 1.00 0.00 O ATOM 140 CB ILE A 16 3.091 -13.844 -1.950 1.00 0.00 C ATOM 141 CG1 ILE A 16 3.234 -14.984 -2.961 1.00 0.00 C ATOM 142 CG2 ILE A 16 4.433 -13.634 -1.267 1.00 0.00 C ATOM 143 CD1 ILE A 16 4.098 -14.638 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 0.651 -13.862 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 2.192 -15.168 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 16 2.791 -12.930 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.657 -15.853 -2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.243 -15.271 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.189 -13.398 -2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.355 -12.810 -0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.718 -14.543 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.152 -15.495 -4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.665 -13.789 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.101 -14.380 -3.813 1.00 0.00 H new ATOM 155 N ILE A 17 1.355 -12.035 -0.072 1.00 0.00 N ATOM 156 CA ILE A 17 1.302 -10.930 0.868 1.00 0.00 C ATOM 157 C ILE A 17 0.569 -11.331 2.132 1.00 0.00 C ATOM 158 O ILE A 17 1.032 -11.070 3.240 1.00 0.00 O ATOM 159 CB ILE A 17 0.571 -9.714 0.269 1.00 0.00 C ATOM 160 CG1 ILE A 17 1.378 -9.125 -0.891 1.00 0.00 C ATOM 161 CG2 ILE A 17 0.383 -8.633 1.323 1.00 0.00 C ATOM 162 CD1 ILE A 17 0.625 -8.087 -1.693 1.00 0.00 C ATOM 0 H ILE A 17 0.809 -11.890 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 17 2.335 -10.665 1.095 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.401 -10.052 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.289 -8.675 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.684 -9.933 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.135 -7.781 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.207 -9.029 2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.357 -8.313 1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.261 -7.716 -2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.272 -8.537 -2.119 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.342 -7.259 -1.043 1.00 0.00 H new ATOM 174 N ALA A 18 -0.563 -11.958 1.949 1.00 0.00 N ATOM 175 CA ALA A 18 -1.384 -12.407 3.061 1.00 0.00 C ATOM 176 C ALA A 18 -0.687 -13.494 3.836 1.00 0.00 C ATOM 177 O ALA A 18 -0.485 -13.380 5.042 1.00 0.00 O ATOM 178 CB ALA A 18 -2.709 -12.956 2.554 1.00 0.00 C ATOM 0 H ALA A 18 -0.948 -12.175 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.558 -11.548 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.312 -13.288 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.243 -12.175 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.523 -13.798 1.888 1.00 0.00 H new ATOM 184 N ILE A 19 -0.326 -14.542 3.132 1.00 0.00 N ATOM 185 CA ILE A 19 0.352 -15.668 3.731 1.00 0.00 C ATOM 186 C ILE A 19 1.551 -15.212 4.517 1.00 0.00 C ATOM 187 O ILE A 19 1.749 -15.609 5.663 1.00 0.00 O ATOM 188 CB ILE A 19 0.841 -16.665 2.664 1.00 0.00 C ATOM 189 CG1 ILE A 19 -0.349 -17.336 1.975 1.00 0.00 C ATOM 190 CG2 ILE A 19 1.702 -17.746 3.300 1.00 0.00 C ATOM 191 CD1 ILE A 19 0.028 -18.142 0.752 1.00 0.00 C ATOM 0 H ILE A 19 -0.494 -14.638 2.130 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.370 -16.155 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 1.427 -16.109 1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.849 -17.990 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.069 -16.570 1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.039 -18.442 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.567 -17.287 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.118 -18.285 4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.868 -18.587 0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.501 -17.490 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.724 -18.931 1.037 1.00 0.00 H new ATOM 203 N VAL A 20 2.344 -14.375 3.884 1.00 0.00 N ATOM 204 CA VAL A 20 3.536 -13.845 4.501 1.00 0.00 C ATOM 205 C VAL A 20 3.190 -13.019 5.718 1.00 0.00 C ATOM 206 O VAL A 20 3.797 -13.164 6.776 1.00 0.00 O ATOM 207 CB VAL A 20 4.321 -12.943 3.530 1.00 0.00 C ATOM 208 CG1 VAL A 20 5.453 -12.235 4.258 1.00 0.00 C ATOM 209 CG2 VAL A 20 4.918 -13.769 2.401 1.00 0.00 C ATOM 0 H VAL A 20 2.180 -14.045 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 4.147 -14.702 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 3.626 -12.208 3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.997 -11.602 3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.042 -11.620 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.132 -12.975 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.469 -13.116 1.724 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.595 -14.516 2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.119 -14.268 1.853 1.00 0.00 H new ATOM 219 N VAL A 21 2.215 -12.160 5.549 1.00 0.00 N ATOM 220 CA VAL A 21 1.765 -11.295 6.620 1.00 0.00 C ATOM 221 C VAL A 21 1.136 -12.091 7.734 1.00 0.00 C ATOM 222 O VAL A 21 1.553 -12.011 8.887 1.00 0.00 O ATOM 223 CB VAL A 21 0.717 -10.281 6.124 1.00 0.00 C ATOM 224 CG1 VAL A 21 0.152 -9.485 7.291 1.00 0.00 C ATOM 225 CG2 VAL A 21 1.342 -9.309 5.136 1.00 0.00 C ATOM 0 H VAL A 21 1.711 -12.038 4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 2.649 -10.770 6.982 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.082 -10.840 5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.587 -8.773 6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.321 -10.165 8.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.958 -8.946 7.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.587 -8.600 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.155 -8.769 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.733 -9.860 4.281 1.00 0.00 H new ATOM 235 N TRP A 22 0.139 -12.851 7.369 1.00 0.00 N ATOM 236 CA TRP A 22 -0.568 -13.676 8.319 1.00 0.00 C ATOM 237 C TRP A 22 0.383 -14.529 9.102 1.00 0.00 C ATOM 238 O TRP A 22 0.164 -14.818 10.276 1.00 0.00 O ATOM 239 CB TRP A 22 -1.553 -14.598 7.599 1.00 0.00 C ATOM 240 CG TRP A 22 -2.344 -15.471 8.524 1.00 0.00 C ATOM 241 CD1 TRP A 22 -3.498 -15.143 9.175 1.00 0.00 C ATOM 242 CD2 TRP A 22 -2.038 -16.819 8.903 1.00 0.00 C ATOM 243 NE1 TRP A 22 -3.932 -16.201 9.936 1.00 0.00 N ATOM 244 CE2 TRP A 22 -3.051 -17.244 9.786 1.00 0.00 C ATOM 245 CE3 TRP A 22 -1.008 -17.708 8.583 1.00 0.00 C ATOM 246 CZ2 TRP A 22 -3.064 -18.518 10.351 1.00 0.00 C ATOM 247 CZ3 TRP A 22 -1.024 -18.970 9.146 1.00 0.00 C ATOM 248 CH2 TRP A 22 -2.043 -19.366 10.020 1.00 0.00 C ATOM 0 H TRP A 22 -0.207 -12.918 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.103 -13.008 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.240 -13.992 7.009 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -1.003 -15.228 6.900 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -3.998 -14.189 9.102 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -4.770 -16.211 10.517 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.216 -17.415 7.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -3.851 -18.824 11.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.233 -19.666 8.906 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.023 -20.360 10.441 1.00 0.00 H new ATOM 259 N SER A 23 1.439 -14.925 8.435 1.00 0.00 N ATOM 260 CA SER A 23 2.444 -15.750 9.045 1.00 0.00 C ATOM 261 C SER A 23 3.211 -14.980 10.085 1.00 0.00 C ATOM 262 O SER A 23 3.489 -15.481 11.172 1.00 0.00 O ATOM 263 CB SER A 23 3.435 -16.252 7.994 1.00 0.00 C ATOM 264 OG SER A 23 4.440 -17.059 8.584 1.00 0.00 O ATOM 0 H SER A 23 1.623 -14.685 7.461 1.00 0.00 H new ATOM 0 HA SER A 23 1.935 -16.593 9.513 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.904 -16.825 7.234 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.896 -15.403 7.489 1.00 0.00 H new ATOM 0 HG SER A 23 5.060 -17.368 7.891 1.00 0.00 H new ATOM 270 N ILE A 24 3.543 -13.767 9.736 1.00 0.00 N ATOM 271 CA ILE A 24 4.280 -12.901 10.623 1.00 0.00 C ATOM 272 C ILE A 24 3.589 -12.766 11.961 1.00 0.00 C ATOM 273 O ILE A 24 4.217 -12.870 13.012 1.00 0.00 O ATOM 274 CB ILE A 24 4.428 -11.485 10.035 1.00 0.00 C ATOM 275 CG1 ILE A 24 5.325 -11.514 8.796 1.00 0.00 C ATOM 276 CG2 ILE A 24 5.050 -10.546 11.058 1.00 0.00 C ATOM 277 CD1 ILE A 24 5.327 -10.218 8.014 1.00 0.00 C ATOM 0 H ILE A 24 3.313 -13.350 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 5.261 -13.360 10.749 1.00 0.00 H new ATOM 0 HB ILE A 24 3.434 -11.130 9.765 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.345 -11.744 9.103 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.999 -12.322 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.147 -9.550 10.626 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.414 -10.498 11.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.035 -10.917 11.340 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.985 -10.315 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.315 -9.996 7.676 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.682 -9.409 8.652 1.00 0.00 H new ATOM 289 N VAL A 25 2.316 -12.538 11.904 1.00 0.00 N ATOM 290 CA VAL A 25 1.513 -12.383 13.101 1.00 0.00 C ATOM 291 C VAL A 25 0.063 -12.127 12.719 1.00 0.00 C ATOM 292 O VAL A 25 -0.270 -12.078 11.537 1.00 0.00 O ATOM 293 CB VAL A 25 2.064 -11.231 13.937 1.00 0.00 C ATOM 294 CG1 VAL A 25 1.231 -11.080 15.207 1.00 0.00 C ATOM 295 CG2 VAL A 25 3.514 -11.523 14.312 1.00 0.00 C ATOM 0 H VAL A 25 1.793 -12.452 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 1.556 -13.297 13.693 1.00 0.00 H new ATOM 0 HB VAL A 25 2.017 -10.308 13.359 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.624 -10.257 15.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.195 -10.872 14.940 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.278 -12.003 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.908 -10.701 14.909 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.562 -12.446 14.890 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.110 -11.631 13.406 1.00 0.00 H new TER 305 VAL A 25