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 -8.580 -10.234 -11.714 1.00 0.00 N ATOM 2 CA ALA A 7 -8.527 -11.457 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 -8.155 -12.618 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 -7.950 -12.443 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 -7.510 -11.301 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 -9.504 -11.659 -12.931 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.470 -12.220 -14.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.806 -10.474 -14.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.526 -11.097 -13.195 1.00 0.00 H new ATOM 10 N ILE A 8 -8.072 -13.806 -12.178 1.00 0.00 N ATOM 11 CA ILE A 8 -7.726 -15.020 -11.446 1.00 0.00 C ATOM 12 C ILE A 8 -6.441 -14.820 -10.661 1.00 0.00 C ATOM 13 O ILE A 8 -6.327 -15.253 -9.517 1.00 0.00 O ATOM 14 CB ILE A 8 -7.519 -16.213 -12.397 1.00 0.00 C ATOM 15 CG1 ILE A 8 -8.843 -16.609 -13.053 1.00 0.00 C ATOM 16 CG2 ILE A 8 -6.979 -17.414 -11.636 1.00 0.00 C ATOM 17 CD1 ILE A 8 -8.692 -17.606 -14.181 1.00 0.00 C ATOM 0 H ILE A 8 -8.242 -13.954 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.557 -15.231 -10.773 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.804 -15.909 -13.161 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -9.502 -17.031 -12.294 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -9.330 -15.712 -13.436 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.839 -18.248 -12.324 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.024 -17.156 -11.179 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.687 -17.700 -10.858 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.673 -17.838 -14.596 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.060 -17.181 -14.960 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.234 -18.519 -13.801 1.00 0.00 H new ATOM 29 N VAL A 9 -5.479 -14.159 -11.295 1.00 0.00 N ATOM 30 CA VAL A 9 -4.185 -13.885 -10.679 1.00 0.00 C ATOM 31 C VAL A 9 -4.352 -12.974 -9.477 1.00 0.00 C ATOM 32 O VAL A 9 -3.781 -13.220 -8.417 1.00 0.00 O ATOM 33 CB VAL A 9 -3.225 -13.196 -11.666 1.00 0.00 C ATOM 34 CG1 VAL A 9 -1.964 -12.736 -10.950 1.00 0.00 C ATOM 35 CG2 VAL A 9 -2.823 -14.155 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 -5.572 -13.800 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.768 -14.846 -10.376 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.745 -12.337 -12.089 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.297 -12.251 -11.663 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.229 -12.030 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.461 -13.597 -10.510 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.144 -13.651 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.324 -15.022 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.712 -14.480 -13.316 1.00 0.00 H new ATOM 45 N ALA A 10 -5.140 -11.923 -9.659 1.00 0.00 N ATOM 46 CA ALA A 10 -5.402 -10.954 -8.603 1.00 0.00 C ATOM 47 C ALA A 10 -5.971 -11.641 -7.378 1.00 0.00 C ATOM 48 O ALA A 10 -5.528 -11.400 -6.258 1.00 0.00 O ATOM 49 CB ALA A 10 -6.402 -9.911 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 -5.614 -11.718 -10.539 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.456 -10.475 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.587 -9.194 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.000 -9.389 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.337 -10.401 -9.349 1.00 0.00 H new ATOM 55 N LEU A 11 -6.946 -12.489 -7.604 1.00 0.00 N ATOM 56 CA LEU A 11 -7.597 -13.230 -6.533 1.00 0.00 C ATOM 57 C LEU A 11 -6.596 -14.088 -5.796 1.00 0.00 C ATOM 58 O LEU A 11 -6.533 -14.066 -4.569 1.00 0.00 O ATOM 59 CB LEU A 11 -8.689 -14.140 -7.098 1.00 0.00 C ATOM 60 CG LEU A 11 -9.951 -13.446 -7.613 1.00 0.00 C ATOM 61 CD1 LEU A 11 -10.892 -14.451 -8.260 1.00 0.00 C ATOM 62 CD2 LEU A 11 -10.693 -12.765 -6.474 1.00 0.00 C ATOM 0 H LEU A 11 -7.315 -12.690 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.036 -12.504 -5.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.261 -14.721 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.980 -14.847 -6.322 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.638 -12.704 -8.348 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.783 -13.936 -8.619 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.389 -14.933 -9.098 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.179 -15.205 -7.527 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.587 -12.278 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.979 -13.509 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.045 -12.020 -6.012 1.00 0.00 H new ATOM 74 N VAL A 12 -5.825 -14.831 -6.536 1.00 0.00 N ATOM 75 CA VAL A 12 -4.814 -15.710 -5.977 1.00 0.00 C ATOM 76 C VAL A 12 -3.861 -14.934 -5.096 1.00 0.00 C ATOM 77 O VAL A 12 -3.561 -15.340 -3.976 1.00 0.00 O ATOM 78 CB VAL A 12 -3.986 -16.392 -7.082 1.00 0.00 C ATOM 79 CG1 VAL A 12 -2.807 -17.141 -6.478 1.00 0.00 C ATOM 80 CG2 VAL A 12 -4.842 -17.384 -7.854 1.00 0.00 C ATOM 0 H VAL A 12 -5.873 -14.851 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.341 -16.466 -5.395 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.625 -15.614 -7.755 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.233 -17.617 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.169 -16.441 -5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.174 -17.902 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.241 -17.856 -8.631 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.219 -18.147 -7.173 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.681 -16.861 -8.313 1.00 0.00 H new ATOM 90 N VAL A 13 -3.392 -13.813 -5.620 1.00 0.00 N ATOM 91 CA VAL A 13 -2.468 -12.956 -4.901 1.00 0.00 C ATOM 92 C VAL A 13 -3.071 -12.499 -3.587 1.00 0.00 C ATOM 93 O VAL A 13 -2.490 -12.697 -2.522 1.00 0.00 O ATOM 94 CB VAL A 13 -2.112 -11.699 -5.717 1.00 0.00 C ATOM 95 CG1 VAL A 13 -1.286 -10.736 -4.879 1.00 0.00 C ATOM 96 CG2 VAL A 13 -1.306 -12.076 -6.951 1.00 0.00 C ATOM 0 H VAL A 13 -3.640 -13.475 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.569 -13.546 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.045 -11.222 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.044 -9.854 -5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.857 -10.437 -4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.365 -11.226 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.063 -11.176 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.385 -12.573 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.892 -12.750 -7.576 1.00 0.00 H new ATOM 106 N ALA A 14 -4.236 -11.890 -3.682 1.00 0.00 N ATOM 107 CA ALA A 14 -4.945 -11.392 -2.512 1.00 0.00 C ATOM 108 C ALA A 14 -5.450 -12.535 -1.665 1.00 0.00 C ATOM 109 O ALA A 14 -5.227 -12.576 -0.457 1.00 0.00 O ATOM 110 CB ALA A 14 -6.137 -10.547 -2.934 1.00 0.00 C ATOM 0 H ALA A 14 -4.719 -11.725 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.244 -10.789 -1.935 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.656 -10.182 -2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.791 -9.700 -3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.819 -11.152 -3.531 1.00 0.00 H new ATOM 116 N ILE A 15 -6.133 -13.459 -2.317 1.00 0.00 N ATOM 117 CA ILE A 15 -6.684 -14.619 -1.646 1.00 0.00 C ATOM 118 C ILE A 15 -5.613 -15.346 -0.873 1.00 0.00 C ATOM 119 O ILE A 15 -5.814 -15.741 0.273 1.00 0.00 O ATOM 120 CB ILE A 15 -7.297 -15.613 -2.650 1.00 0.00 C ATOM 121 CG1 ILE A 15 -8.541 -15.010 -3.305 1.00 0.00 C ATOM 122 CG2 ILE A 15 -7.699 -16.901 -1.946 1.00 0.00 C ATOM 123 CD1 ILE A 15 -9.064 -15.813 -4.476 1.00 0.00 C ATOM 0 H ILE A 15 -6.320 -13.426 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.459 -14.253 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.545 -15.827 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.328 -14.922 -2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.309 -14.000 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.130 -17.592 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.820 -17.356 -1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.435 -16.679 -1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -9.946 -15.323 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.294 -15.880 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -9.329 -16.816 -4.140 1.00 0.00 H new ATOM 135 N ILE A 16 -4.473 -15.518 -1.517 1.00 0.00 N ATOM 136 CA ILE A 16 -3.347 -16.198 -0.912 1.00 0.00 C ATOM 137 C ILE A 16 -2.725 -15.343 0.171 1.00 0.00 C ATOM 138 O ILE A 16 -2.271 -15.849 1.194 1.00 0.00 O ATOM 139 CB ILE A 16 -2.254 -16.512 -1.950 1.00 0.00 C ATOM 140 CG1 ILE A 16 -2.758 -17.544 -2.960 1.00 0.00 C ATOM 141 CG2 ILE A 16 -1.016 -17.073 -1.266 1.00 0.00 C ATOM 142 CD1 ILE A 16 -1.845 -17.729 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 -4.304 -15.192 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.731 -17.127 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.004 -15.583 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.880 -18.503 -2.456 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.744 -17.242 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.253 -17.289 -2.014 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.630 -16.342 -0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.276 -17.990 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.270 -18.476 -4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.742 -16.782 -4.683 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.865 -18.062 -3.813 1.00 0.00 H new ATOM 154 N ILE A 17 -2.714 -14.048 -0.072 1.00 0.00 N ATOM 155 CA ILE A 17 -2.154 -13.095 0.868 1.00 0.00 C ATOM 156 C ILE A 17 -2.986 -13.029 2.132 1.00 0.00 C ATOM 157 O ILE A 17 -2.457 -13.064 3.240 1.00 0.00 O ATOM 158 CB ILE A 17 -2.100 -11.677 0.269 1.00 0.00 C ATOM 159 CG1 ILE A 17 -1.103 -11.625 -0.890 1.00 0.00 C ATOM 160 CG2 ILE A 17 -1.666 -10.670 1.324 1.00 0.00 C ATOM 161 CD1 ILE A 17 -1.164 -10.344 -1.692 1.00 0.00 C ATOM 0 H ILE A 17 -3.090 -13.627 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.145 -13.440 1.095 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.099 -11.428 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.095 -11.747 -0.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.289 -12.468 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.633 -9.673 0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.377 -10.679 2.150 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.676 -10.936 1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.428 -10.382 -2.495 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.161 -10.229 -2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.947 -9.497 -1.041 1.00 0.00 H new ATOM 173 N ALA A 18 -4.277 -12.933 1.949 1.00 0.00 N ATOM 174 CA ALA A 18 -5.209 -12.859 3.061 1.00 0.00 C ATOM 175 C ALA A 18 -5.222 -14.149 3.836 1.00 0.00 C ATOM 176 O ALA A 18 -4.991 -14.166 5.042 1.00 0.00 O ATOM 177 CB ALA A 18 -6.618 -12.592 2.555 1.00 0.00 C ATOM 0 H ALA A 18 -4.719 -12.903 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.883 -12.045 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.304 -12.539 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.637 -11.647 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.924 -13.398 1.889 1.00 0.00 H new ATOM 183 N ILE A 19 -5.495 -15.224 3.132 1.00 0.00 N ATOM 184 CA ILE A 19 -5.545 -16.538 3.731 1.00 0.00 C ATOM 185 C ILE A 19 -4.292 -16.813 4.517 1.00 0.00 C ATOM 186 O ILE A 19 -4.344 -17.254 5.663 1.00 0.00 O ATOM 187 CB ILE A 19 -5.682 -17.640 2.664 1.00 0.00 C ATOM 188 CG1 ILE A 19 -7.045 -17.548 1.975 1.00 0.00 C ATOM 189 CG2 ILE A 19 -5.555 -19.016 3.300 1.00 0.00 C ATOM 190 CD1 ILE A 19 -7.171 -18.430 0.751 1.00 0.00 C ATOM 0 H ILE A 19 -5.688 -15.212 2.131 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.416 -16.550 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.887 -17.497 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.822 -17.820 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.227 -16.513 1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.654 -19.783 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.580 -19.107 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.339 -19.146 4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.164 -18.311 0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.418 -18.144 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.022 -19.471 1.036 1.00 0.00 H new ATOM 202 N VAL A 20 -3.169 -16.548 3.884 1.00 0.00 N ATOM 203 CA VAL A 20 -1.882 -16.758 4.501 1.00 0.00 C ATOM 204 C VAL A 20 -1.719 -15.877 5.718 1.00 0.00 C ATOM 205 O VAL A 20 -1.290 -16.331 6.776 1.00 0.00 O ATOM 206 CB VAL A 20 -0.731 -16.434 3.530 1.00 0.00 C ATOM 207 CG1 VAL A 20 0.604 -16.462 4.259 1.00 0.00 C ATOM 208 CG2 VAL A 20 -0.684 -17.452 2.401 1.00 0.00 C ATOM 0 H VAL A 20 -3.125 -16.183 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.841 -17.810 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.910 -15.439 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.406 -16.231 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.597 -15.722 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.767 -17.453 4.683 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.135 -17.208 1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.528 -18.448 2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.626 -17.431 1.853 1.00 0.00 H new ATOM 218 N VAL A 21 -2.064 -14.624 5.549 1.00 0.00 N ATOM 219 CA VAL A 21 -1.967 -13.654 6.620 1.00 0.00 C ATOM 220 C VAL A 21 -2.928 -13.976 7.734 1.00 0.00 C ATOM 221 O VAL A 21 -2.536 -14.137 8.887 1.00 0.00 O ATOM 222 CB VAL A 21 -2.290 -12.232 6.125 1.00 0.00 C ATOM 223 CG1 VAL A 21 -2.326 -11.257 7.291 1.00 0.00 C ATOM 224 CG2 VAL A 21 -1.235 -11.760 5.136 1.00 0.00 C ATOM 0 H VAL A 21 -2.419 -14.246 4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.939 -13.699 6.981 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.265 -12.263 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.556 -10.257 6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.093 -11.567 8.001 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.355 -11.247 7.787 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.479 -10.753 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.259 -11.753 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.210 -12.435 4.281 1.00 0.00 H new ATOM 234 N TRP A 22 -4.179 -14.065 7.369 1.00 0.00 N ATOM 235 CA TRP A 22 -5.222 -14.368 8.319 1.00 0.00 C ATOM 236 C TRP A 22 -4.894 -15.602 9.102 1.00 0.00 C ATOM 237 O TRP A 22 -5.236 -15.724 10.276 1.00 0.00 O ATOM 238 CB TRP A 22 -6.552 -14.600 7.599 1.00 0.00 C ATOM 239 CG TRP A 22 -7.691 -14.898 8.525 1.00 0.00 C ATOM 240 CD1 TRP A 22 -8.477 -13.990 9.175 1.00 0.00 C ATOM 241 CD2 TRP A 22 -8.174 -16.193 8.904 1.00 0.00 C ATOM 242 NE1 TRP A 22 -9.419 -14.639 9.936 1.00 0.00 N ATOM 243 CE2 TRP A 22 -9.254 -15.993 9.787 1.00 0.00 C ATOM 244 CE3 TRP A 22 -7.798 -17.501 8.584 1.00 0.00 C ATOM 245 CZ2 TRP A 22 -9.962 -17.052 10.352 1.00 0.00 C ATOM 246 CZ3 TRP A 22 -8.503 -18.548 9.147 1.00 0.00 C ATOM 247 CH2 TRP A 22 -9.572 -18.321 10.021 1.00 0.00 C ATOM 0 H TRP A 22 -4.505 -13.931 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 -5.303 -13.516 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.796 -13.716 7.010 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -6.437 -15.428 6.899 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -8.373 -12.918 9.102 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.126 -14.188 10.517 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.974 -17.689 7.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -10.788 -16.878 11.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.223 -19.563 8.907 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -10.099 -19.164 10.442 1.00 0.00 H new ATOM 258 N SER A 23 -4.228 -16.512 8.435 1.00 0.00 N ATOM 259 CA SER A 23 -3.839 -17.753 9.045 1.00 0.00 C ATOM 260 C SER A 23 -2.775 -17.529 10.085 1.00 0.00 C ATOM 261 O SER A 23 -2.817 -18.100 11.172 1.00 0.00 O ATOM 262 CB SER A 23 -3.285 -18.716 7.993 1.00 0.00 C ATOM 263 OG SER A 23 -2.886 -19.942 8.584 1.00 0.00 O ATOM 0 H SER A 23 -3.943 -16.412 7.461 1.00 0.00 H new ATOM 0 HA SER A 23 -4.726 -18.179 9.513 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.043 -18.905 7.233 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.434 -18.258 7.488 1.00 0.00 H new ATOM 0 HG SER A 23 -2.537 -20.541 7.891 1.00 0.00 H new ATOM 269 N ILE A 24 -1.833 -16.696 9.736 1.00 0.00 N ATOM 270 CA ILE A 24 -0.743 -16.375 10.623 1.00 0.00 C ATOM 271 C ILE A 24 -1.247 -15.884 11.961 1.00 0.00 C ATOM 272 O ILE A 24 -0.778 -16.315 13.012 1.00 0.00 O ATOM 273 CB ILE A 24 0.156 -15.271 10.036 1.00 0.00 C ATOM 274 CG1 ILE A 24 0.891 -15.786 8.796 1.00 0.00 C ATOM 275 CG2 ILE A 24 1.190 -14.826 11.059 1.00 0.00 C ATOM 276 CD1 ILE A 24 1.602 -14.702 8.015 1.00 0.00 C ATOM 0 H ILE A 24 -1.797 -16.221 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.174 -17.296 10.748 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.482 -14.429 9.766 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.619 -16.537 9.102 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.176 -16.283 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.817 -14.046 10.627 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.684 -14.437 11.943 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.812 -15.676 11.341 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.100 -15.143 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.877 -13.962 7.677 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.342 -14.220 8.653 1.00 0.00 H new ATOM 288 N VAL A 25 -2.186 -14.995 11.904 1.00 0.00 N ATOM 289 CA VAL A 25 -2.773 -14.426 13.101 1.00 0.00 C ATOM 290 C VAL A 25 -3.845 -13.415 12.719 1.00 0.00 C ATOM 291 O VAL A 25 -4.095 -13.190 11.537 1.00 0.00 O ATOM 292 CB VAL A 25 -1.681 -13.765 13.938 1.00 0.00 C ATOM 293 CG1 VAL A 25 -2.295 -13.183 15.208 1.00 0.00 C ATOM 294 CG2 VAL A 25 -0.629 -14.805 14.313 1.00 0.00 C ATOM 0 H VAL A 25 -2.576 -14.635 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.239 -15.214 13.692 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.214 -12.967 13.361 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.515 -12.711 15.806 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.047 -12.441 14.941 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.762 -13.981 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.151 -14.334 14.911 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.096 -15.603 14.890 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.190 -15.222 13.407 1.00 0.00 H new