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 -4.602 -0.504 -11.714 1.00 0.00 N ATOM 2 CA ALA A 7 -5.749 -0.932 -12.491 1.00 0.00 C ATOM 3 C ALA A 7 -6.739 -1.645 -11.585 1.00 0.00 C ATOM 4 O ALA A 7 -6.509 -1.786 -10.386 1.00 0.00 O ATOM 5 CB ALA A 7 -5.286 -1.850 -13.618 1.00 0.00 C ATOM 0 HA ALA A 7 -6.244 -0.066 -12.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.148 -2.172 -14.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.591 -1.312 -14.263 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.788 -2.722 -13.195 1.00 0.00 H new ATOM 10 N ILE A 8 -7.843 -2.090 -12.178 1.00 0.00 N ATOM 11 CA ILE A 8 -8.890 -2.795 -11.446 1.00 0.00 C ATOM 12 C ILE A 8 -8.304 -3.955 -10.661 1.00 0.00 C ATOM 13 O ILE A 8 -8.680 -4.197 -9.517 1.00 0.00 O ATOM 14 CB ILE A 8 -9.960 -3.361 -12.397 1.00 0.00 C ATOM 15 CG1 ILE A 8 -10.747 -2.224 -13.052 1.00 0.00 C ATOM 16 CG2 ILE A 8 -10.935 -4.246 -11.636 1.00 0.00 C ATOM 17 CD1 ILE A 8 -11.648 -2.676 -14.181 1.00 0.00 C ATOM 0 H ILE A 8 -8.036 -1.973 -13.173 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.347 -2.070 -10.772 1.00 0.00 H new ATOM 0 HB ILE A 8 -9.450 -3.947 -13.162 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -11.352 -1.729 -12.293 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -10.046 -1.482 -13.434 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -11.684 -4.637 -12.324 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.394 -5.075 -11.179 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.427 -3.661 -10.859 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.172 -1.815 -14.595 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -11.047 -3.144 -14.961 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -12.374 -3.395 -13.801 1.00 0.00 H new ATOM 29 N VAL A 9 -7.377 -4.666 -11.295 1.00 0.00 N ATOM 30 CA VAL A 9 -6.717 -5.811 -10.679 1.00 0.00 C ATOM 31 C VAL A 9 -5.902 -5.372 -9.477 1.00 0.00 C ATOM 32 O VAL A 9 -5.960 -5.990 -8.417 1.00 0.00 O ATOM 33 CB VAL A 9 -5.765 -6.512 -11.666 1.00 0.00 C ATOM 34 CG1 VAL A 9 -4.937 -7.568 -10.949 1.00 0.00 C ATOM 35 CG2 VAL A 9 -6.553 -7.190 -12.776 1.00 0.00 C ATOM 0 H VAL A 9 -7.064 -4.466 -12.245 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.502 -6.503 -10.376 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.108 -5.752 -12.090 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.270 -8.053 -11.662 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.347 -7.096 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.600 -8.312 -10.508 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.864 -7.680 -13.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.224 -7.932 -12.344 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.136 -6.444 -13.316 1.00 0.00 H new ATOM 45 N ALA A 10 -5.146 -4.297 -9.659 1.00 0.00 N ATOM 46 CA ALA A 10 -4.305 -3.749 -8.603 1.00 0.00 C ATOM 47 C ALA A 10 -5.135 -3.420 -7.378 1.00 0.00 C ATOM 48 O ALA A 10 -4.768 -3.767 -6.258 1.00 0.00 O ATOM 49 CB ALA A 10 -3.621 -2.476 -9.077 1.00 0.00 C ATOM 0 H ALA A 10 -5.098 -3.783 -10.538 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.557 -4.500 -8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.996 -2.079 -8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.001 -2.698 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.375 -1.737 -9.349 1.00 0.00 H new ATOM 55 N LEU A 11 -6.242 -2.755 -7.604 1.00 0.00 N ATOM 56 CA LEU A 11 -7.148 -2.364 -6.533 1.00 0.00 C ATOM 57 C LEU A 11 -7.655 -3.582 -5.796 1.00 0.00 C ATOM 58 O LEU A 11 -7.614 -3.634 -4.569 1.00 0.00 O ATOM 59 CB LEU A 11 -8.351 -1.606 -7.099 1.00 0.00 C ATOM 60 CG LEU A 11 -8.080 -0.192 -7.614 1.00 0.00 C ATOM 61 CD1 LEU A 11 -9.326 0.393 -8.261 1.00 0.00 C ATOM 62 CD2 LEU A 11 -7.661 0.725 -6.475 1.00 0.00 C ATOM 0 H LEU A 11 -6.547 -2.466 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.594 -1.722 -5.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.772 -2.193 -7.916 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.114 -1.547 -6.323 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.278 -0.262 -8.349 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.111 1.399 -8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.630 -0.234 -9.099 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.132 0.434 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.473 1.726 -6.864 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.457 0.768 -5.731 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.753 0.339 -6.013 1.00 0.00 H new ATOM 74 N VAL A 12 -8.124 -4.545 -6.536 1.00 0.00 N ATOM 75 CA VAL A 12 -8.647 -5.777 -5.977 1.00 0.00 C ATOM 76 C VAL A 12 -7.614 -6.444 -5.096 1.00 0.00 C ATOM 77 O VAL A 12 -7.908 -6.855 -3.976 1.00 0.00 O ATOM 78 CB VAL A 12 -9.040 -6.776 -7.081 1.00 0.00 C ATOM 79 CG1 VAL A 12 -9.388 -8.128 -6.478 1.00 0.00 C ATOM 80 CG2 VAL A 12 -10.249 -6.268 -7.853 1.00 0.00 C ATOM 0 H VAL A 12 -8.158 -4.505 -7.555 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.529 -5.508 -5.395 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.188 -6.880 -7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.663 -8.821 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.525 -8.519 -5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.225 -8.015 -5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.513 -6.986 -8.629 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.090 -6.145 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.011 -5.309 -8.312 1.00 0.00 H new ATOM 90 N VAL A 13 -6.403 -6.544 -5.620 1.00 0.00 N ATOM 91 CA VAL A 13 -5.303 -7.158 -4.901 1.00 0.00 C ATOM 92 C VAL A 13 -5.054 -6.443 -3.587 1.00 0.00 C ATOM 93 O VAL A 13 -5.063 -7.056 -2.522 1.00 0.00 O ATOM 94 CB VAL A 13 -3.998 -7.109 -5.717 1.00 0.00 C ATOM 95 CG1 VAL A 13 -2.827 -7.598 -4.879 1.00 0.00 C ATOM 96 CG2 VAL A 13 -4.108 -7.992 -6.950 1.00 0.00 C ATOM 0 H VAL A 13 -6.158 -6.204 -6.550 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.587 -8.195 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.832 -6.074 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.913 -7.557 -5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.719 -6.963 -4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.009 -8.626 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.177 -7.945 -7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.296 -9.021 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.930 -7.643 -7.575 1.00 0.00 H new ATOM 106 N ALA A 14 -4.835 -5.147 -3.682 1.00 0.00 N ATOM 107 CA ALA A 14 -4.580 -4.318 -2.512 1.00 0.00 C ATOM 108 C ALA A 14 -5.824 -4.191 -1.665 1.00 0.00 C ATOM 109 O ALA A 14 -5.794 -4.417 -0.457 1.00 0.00 O ATOM 110 CB ALA A 14 -4.144 -2.923 -2.935 1.00 0.00 C ATOM 0 H ALA A 14 -4.828 -4.637 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.790 -4.797 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.957 -2.316 -2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.231 -2.991 -3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.930 -2.461 -3.532 1.00 0.00 H new ATOM 116 N ILE A 15 -6.914 -3.828 -2.317 1.00 0.00 N ATOM 117 CA ILE A 15 -8.187 -3.662 -1.646 1.00 0.00 C ATOM 118 C ILE A 15 -8.548 -4.906 -0.873 1.00 0.00 C ATOM 119 O ILE A 15 -8.985 -4.836 0.273 1.00 0.00 O ATOM 120 CB ILE A 15 -9.322 -3.385 -2.649 1.00 0.00 C ATOM 121 CG1 ILE A 15 -9.132 -2.015 -3.304 1.00 0.00 C ATOM 122 CG2 ILE A 15 -10.670 -3.400 -1.946 1.00 0.00 C ATOM 123 CD1 ILE A 15 -10.057 -1.766 -4.476 1.00 0.00 C ATOM 0 H ILE A 15 -6.940 -3.642 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.078 -2.812 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 15 -9.294 -4.166 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.292 -1.239 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.100 -1.924 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -11.460 -3.202 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -10.832 -4.377 -1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -10.686 -2.632 -1.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -9.864 -0.776 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -9.882 -2.519 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.093 -1.824 -4.141 1.00 0.00 H new ATOM 135 N ILE A 16 -8.359 -6.042 -1.517 1.00 0.00 N ATOM 136 CA ILE A 16 -8.658 -7.324 -0.912 1.00 0.00 C ATOM 137 C ILE A 16 -7.653 -7.651 0.171 1.00 0.00 C ATOM 138 O ILE A 16 -7.994 -8.239 1.194 1.00 0.00 O ATOM 139 CB ILE A 16 -8.619 -8.461 -1.950 1.00 0.00 C ATOM 140 CG1 ILE A 16 -9.756 -8.300 -2.961 1.00 0.00 C ATOM 141 CG2 ILE A 16 -8.769 -9.811 -1.267 1.00 0.00 C ATOM 142 CD1 ILE A 16 -9.648 -9.225 -4.153 1.00 0.00 C ATOM 0 H ILE A 16 -7.996 -6.102 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.661 -7.246 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.658 -8.412 -2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.706 -8.481 -2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -9.773 -7.269 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.739 -10.603 -2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.954 -9.952 -0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.721 -9.847 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.489 -9.052 -4.825 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.715 -9.030 -4.682 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.662 -10.260 -3.813 1.00 0.00 H new ATOM 154 N ILE A 17 -6.417 -7.261 -0.072 1.00 0.00 N ATOM 155 CA ILE A 17 -5.338 -7.499 0.868 1.00 0.00 C ATOM 156 C ILE A 17 -5.532 -6.687 2.132 1.00 0.00 C ATOM 157 O ILE A 17 -5.402 -7.202 3.240 1.00 0.00 O ATOM 158 CB ILE A 17 -3.973 -7.113 0.269 1.00 0.00 C ATOM 159 CG1 ILE A 17 -3.615 -8.046 -0.890 1.00 0.00 C ATOM 160 CG2 ILE A 17 -2.881 -7.214 1.324 1.00 0.00 C ATOM 161 CD1 ILE A 17 -2.415 -7.591 -1.691 1.00 0.00 C ATOM 0 H ILE A 17 -6.133 -6.773 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.354 -8.565 1.095 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.045 -6.087 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.420 -9.043 -0.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.474 -8.130 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.923 -6.938 0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.109 -6.539 2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.828 -8.237 1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.223 -8.302 -2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.614 -6.608 -2.117 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.543 -7.535 -1.040 1.00 0.00 H new ATOM 173 N ALA A 18 -5.840 -5.430 1.949 1.00 0.00 N ATOM 174 CA ALA A 18 -6.057 -4.520 3.061 1.00 0.00 C ATOM 175 C ALA A 18 -7.289 -4.907 3.836 1.00 0.00 C ATOM 176 O ALA A 18 -7.233 -5.132 5.042 1.00 0.00 O ATOM 177 CB ALA A 18 -6.238 -3.097 2.554 1.00 0.00 C ATOM 0 H ALA A 18 -5.949 -5.001 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.183 -4.578 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.400 -2.428 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.345 -2.788 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.100 -3.055 1.888 1.00 0.00 H new ATOM 183 N ILE A 19 -8.395 -4.980 3.132 1.00 0.00 N ATOM 184 CA ILE A 19 -9.660 -5.338 3.731 1.00 0.00 C ATOM 185 C ILE A 19 -9.535 -6.615 4.517 1.00 0.00 C ATOM 186 O ILE A 19 -9.970 -6.702 5.663 1.00 0.00 O ATOM 187 CB ILE A 19 -10.751 -5.548 2.664 1.00 0.00 C ATOM 188 CG1 ILE A 19 -11.084 -4.223 1.975 1.00 0.00 C ATOM 189 CG2 ILE A 19 -12.020 -6.093 3.300 1.00 0.00 C ATOM 190 CD1 ILE A 19 -11.961 -4.375 0.752 1.00 0.00 C ATOM 0 H ILE A 19 -8.443 -4.793 2.130 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.940 -4.513 4.386 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.370 -6.261 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -11.583 -3.568 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -10.155 -3.731 1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -12.780 -6.235 2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.805 -7.048 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.386 -5.387 4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -12.154 -3.394 0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -11.456 -5.003 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -12.906 -4.838 1.037 1.00 0.00 H new ATOM 202 N VAL A 20 -8.935 -7.601 3.884 1.00 0.00 N ATOM 203 CA VAL A 20 -8.737 -8.890 4.501 1.00 0.00 C ATOM 204 C VAL A 20 -7.849 -8.773 5.718 1.00 0.00 C ATOM 205 O VAL A 20 -8.149 -9.321 6.776 1.00 0.00 O ATOM 206 CB VAL A 20 -8.073 -9.884 3.530 1.00 0.00 C ATOM 207 CG1 VAL A 20 -7.687 -11.163 4.259 1.00 0.00 C ATOM 208 CG2 VAL A 20 -9.027 -10.244 2.401 1.00 0.00 C ATOM 0 H VAL A 20 -8.574 -7.530 2.933 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.724 -9.255 4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.182 -9.406 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.219 -11.854 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.986 -10.928 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.579 -11.624 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.541 -10.947 1.724 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.925 -10.701 2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.299 -9.342 1.853 1.00 0.00 H new ATOM 218 N VAL A 21 -6.765 -8.058 5.549 1.00 0.00 N ATOM 219 CA VAL A 21 -5.812 -7.850 6.620 1.00 0.00 C ATOM 220 C VAL A 21 -6.415 -7.035 7.734 1.00 0.00 C ATOM 221 O VAL A 21 -6.446 -7.458 8.887 1.00 0.00 O ATOM 222 CB VAL A 21 -4.560 -7.104 6.124 1.00 0.00 C ATOM 223 CG1 VAL A 21 -3.643 -6.767 7.290 1.00 0.00 C ATOM 224 CG2 VAL A 21 -3.785 -7.962 5.136 1.00 0.00 C ATOM 0 H VAL A 21 -6.515 -7.604 4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.537 -8.841 6.982 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.892 -6.187 5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.763 -6.240 6.921 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.175 -6.133 7.999 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.333 -7.686 7.787 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.903 -7.419 4.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.476 -8.887 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.419 -8.196 4.281 1.00 0.00 H new ATOM 234 N TRP A 22 -6.886 -5.873 7.369 1.00 0.00 N ATOM 235 CA TRP A 22 -7.497 -4.974 8.319 1.00 0.00 C ATOM 236 C TRP A 22 -8.569 -5.668 9.102 1.00 0.00 C ATOM 237 O TRP A 22 -8.790 -5.380 10.276 1.00 0.00 O ATOM 238 CB TRP A 22 -8.129 -3.781 7.598 1.00 0.00 C ATOM 239 CG TRP A 22 -8.764 -2.789 8.524 1.00 0.00 C ATOM 240 CD1 TRP A 22 -8.145 -1.761 9.174 1.00 0.00 C ATOM 241 CD2 TRP A 22 -10.145 -2.731 8.903 1.00 0.00 C ATOM 242 NE1 TRP A 22 -9.053 -1.065 9.935 1.00 0.00 N ATOM 243 CE2 TRP A 22 -10.289 -1.642 9.785 1.00 0.00 C ATOM 244 CE3 TRP A 22 -11.273 -3.493 8.583 1.00 0.00 C ATOM 245 CZ2 TRP A 22 -11.515 -1.296 10.351 1.00 0.00 C ATOM 246 CZ3 TRP A 22 -12.486 -3.146 9.146 1.00 0.00 C ATOM 247 CH2 TRP A 22 -12.601 -2.059 10.019 1.00 0.00 C ATOM 0 H TRP A 22 -6.859 -5.522 6.412 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.712 -4.633 8.994 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -7.364 -3.277 7.008 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -8.881 -4.146 6.899 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -7.093 -1.528 9.101 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -8.843 -0.253 10.516 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -11.198 -4.335 7.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -11.604 -0.458 11.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -13.365 -3.727 8.907 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -13.566 -1.817 10.439 1.00 0.00 H new ATOM 258 N SER A 23 -9.228 -6.582 8.435 1.00 0.00 N ATOM 259 CA SER A 23 -10.289 -7.336 9.045 1.00 0.00 C ATOM 260 C SER A 23 -9.747 -8.278 10.085 1.00 0.00 C ATOM 261 O SER A 23 -10.303 -8.415 11.172 1.00 0.00 O ATOM 262 CB SER A 23 -11.033 -8.161 7.993 1.00 0.00 C ATOM 263 OG SER A 23 -12.076 -8.918 8.583 1.00 0.00 O ATOM 0 H SER A 23 -9.044 -6.822 7.461 1.00 0.00 H new ATOM 0 HA SER A 23 -10.969 -6.624 9.512 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.446 -7.499 7.232 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.334 -8.829 7.489 1.00 0.00 H new ATOM 0 HG SER A 23 -12.537 -9.435 7.890 1.00 0.00 H new ATOM 269 N ILE A 24 -8.663 -8.917 9.736 1.00 0.00 N ATOM 270 CA ILE A 24 -8.022 -9.855 10.623 1.00 0.00 C ATOM 271 C ILE A 24 -7.710 -9.224 11.961 1.00 0.00 C ATOM 272 O ILE A 24 -7.975 -9.803 13.012 1.00 0.00 O ATOM 273 CB ILE A 24 -6.695 -10.371 10.036 1.00 0.00 C ATOM 274 CG1 ILE A 24 -6.958 -11.228 8.796 1.00 0.00 C ATOM 275 CG2 ILE A 24 -5.953 -11.217 11.059 1.00 0.00 C ATOM 276 CD1 ILE A 24 -5.709 -11.572 8.015 1.00 0.00 C ATOM 0 H ILE A 24 -8.200 -8.804 8.834 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.723 -10.680 10.749 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.090 -9.505 9.766 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.450 -12.151 9.102 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.651 -10.700 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.018 -11.573 10.627 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.739 -10.615 11.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.570 -12.070 11.342 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.976 -12.181 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.227 -10.655 7.677 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.023 -12.129 8.653 1.00 0.00 H new ATOM 288 N VAL A 25 -7.155 -8.056 11.904 1.00 0.00 N ATOM 289 CA VAL A 25 -6.795 -7.322 13.101 1.00 0.00 C ATOM 290 C VAL A 25 -6.166 -5.989 12.719 1.00 0.00 C ATOM 291 O VAL A 25 -6.029 -5.681 11.537 1.00 0.00 O ATOM 292 CB VAL A 25 -5.829 -8.156 13.938 1.00 0.00 C ATOM 293 CG1 VAL A 25 -5.464 -7.391 15.207 1.00 0.00 C ATOM 294 CG2 VAL A 25 -6.492 -9.478 14.313 1.00 0.00 C ATOM 0 H VAL A 25 -6.934 -7.574 11.033 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.689 -7.123 13.693 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.926 -8.354 13.361 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.774 -7.986 15.805 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.990 -6.447 14.939 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.367 -7.193 15.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.803 -10.074 14.911 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.396 -9.281 14.890 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.752 -10.025 13.407 1.00 0.00 H new TER 304 VAL A 25