USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 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 7 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.12) USER MOD Single : A 10 THR OG1 : rot -160:sc= -0.329 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -150:sc= 0.617 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.124) USER MOD Single : A 25 GLN : amide:sc= -0.53 X(o=-0.53,f=-0.75) USER MOD Single : A 26 GLN : amide:sc= 0.0277 K(o=0.028,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.445 -3.190 -5.042 1.00 1.00 N ATOM 11 CA ILE A 2 1.218 -3.316 -5.901 1.00 1.00 C ATOM 12 C ILE A 2 -0.007 -2.605 -5.294 1.00 1.00 C ATOM 13 O ILE A 2 -0.823 -2.073 -6.018 1.00 1.00 O ATOM 14 CB ILE A 2 0.906 -4.827 -6.102 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.949 -5.648 -4.761 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.854 -5.424 -7.167 1.00 1.00 C ATOM 17 CD1 ILE A 2 2.390 -6.045 -4.320 1.00 1.00 C ATOM 0 HA ILE A 2 1.422 -2.830 -6.855 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.121 -4.904 -6.459 1.00 1.00 H new ATOM 0 HG12 ILE A 2 0.485 -5.060 -3.969 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.352 -6.552 -4.879 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.629 -6.482 -7.302 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.715 -4.900 -8.113 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.887 -5.312 -6.838 1.00 1.00 H new ATOM 0 HD11 ILE A 2 2.343 -6.609 -3.388 1.00 1.00 H new ATOM 0 HD12 ILE A 2 2.851 -6.660 -5.093 1.00 1.00 H new ATOM 0 HD13 ILE A 2 2.986 -5.145 -4.170 1.00 1.00 H new ATOM 29 N GLY A 3 -0.071 -2.639 -3.985 1.00 1.00 N ATOM 30 CA GLY A 3 -1.168 -2.019 -3.154 1.00 1.00 C ATOM 31 C GLY A 3 -2.144 -1.059 -3.855 1.00 1.00 C ATOM 32 O GLY A 3 -3.344 -1.261 -3.825 1.00 1.00 O ATOM 0 H GLY A 3 0.640 -3.102 -3.418 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.752 -2.827 -2.714 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.700 -1.479 -2.331 1.00 1.00 H new ATOM 36 N ALA A 4 -1.592 -0.044 -4.467 1.00 1.00 N ATOM 37 CA ALA A 4 -2.429 0.971 -5.186 1.00 1.00 C ATOM 38 C ALA A 4 -2.464 0.690 -6.692 1.00 1.00 C ATOM 39 O ALA A 4 -3.450 0.947 -7.352 1.00 1.00 O ATOM 40 CB ALA A 4 -1.839 2.366 -4.932 1.00 1.00 C ATOM 0 H ALA A 4 -0.587 0.129 -4.501 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.451 0.918 -4.811 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -2.439 3.115 -5.450 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.844 2.574 -3.862 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.815 2.401 -5.304 1.00 1.00 H new ATOM 46 N VAL A 5 -1.383 0.163 -7.194 1.00 1.00 N ATOM 47 CA VAL A 5 -1.268 -0.168 -8.650 1.00 1.00 C ATOM 48 C VAL A 5 -2.499 -1.001 -9.037 1.00 1.00 C ATOM 49 O VAL A 5 -3.184 -0.732 -10.006 1.00 1.00 O ATOM 50 CB VAL A 5 0.053 -0.973 -8.875 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.432 -0.967 -10.374 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.219 -0.329 -8.079 1.00 1.00 C ATOM 0 H VAL A 5 -0.552 -0.059 -6.646 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.232 0.729 -9.268 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.113 -1.995 -8.533 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.354 -1.531 -10.519 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.369 -1.426 -10.954 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.579 0.060 -10.708 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.132 -0.900 -8.245 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.366 0.697 -8.416 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.978 -0.331 -7.016 1.00 1.00 H new ATOM 62 N LEU A 6 -2.734 -1.997 -8.223 1.00 1.00 N ATOM 63 CA LEU A 6 -3.896 -2.917 -8.446 1.00 1.00 C ATOM 64 C LEU A 6 -5.228 -2.170 -8.551 1.00 1.00 C ATOM 65 O LEU A 6 -6.192 -2.698 -9.068 1.00 1.00 O ATOM 66 CB LEU A 6 -3.974 -3.921 -7.284 1.00 1.00 C ATOM 67 CG LEU A 6 -2.746 -4.862 -7.302 1.00 1.00 C ATOM 68 CD1 LEU A 6 -2.693 -5.619 -5.958 1.00 1.00 C ATOM 69 CD2 LEU A 6 -2.876 -5.887 -8.453 1.00 1.00 C ATOM 0 H LEU A 6 -2.166 -2.217 -7.404 1.00 1.00 H new ATOM 0 HA LEU A 6 -3.731 -3.427 -9.395 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.017 -3.386 -6.335 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.890 -4.506 -7.362 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.839 -4.276 -7.451 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.833 -6.288 -5.951 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.602 -4.903 -5.141 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.606 -6.200 -5.832 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.006 -6.544 -8.455 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.779 -6.481 -8.311 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.935 -5.359 -9.405 1.00 1.00 H new ATOM 81 N LYS A 7 -5.249 -0.960 -8.063 1.00 1.00 N ATOM 82 CA LYS A 7 -6.503 -0.153 -8.119 1.00 1.00 C ATOM 83 C LYS A 7 -6.431 0.758 -9.344 1.00 1.00 C ATOM 84 O LYS A 7 -7.449 1.116 -9.899 1.00 1.00 O ATOM 85 CB LYS A 7 -6.636 0.704 -6.833 1.00 1.00 C ATOM 86 CG LYS A 7 -7.306 -0.117 -5.702 1.00 1.00 C ATOM 87 CD LYS A 7 -6.274 -1.097 -5.078 1.00 1.00 C ATOM 88 CE LYS A 7 -6.788 -1.627 -3.726 1.00 1.00 C ATOM 89 NZ LYS A 7 -8.104 -2.327 -3.919 1.00 1.00 N ATOM 0 H LYS A 7 -4.453 -0.494 -7.628 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.370 -0.810 -8.189 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.651 1.042 -6.511 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -7.227 1.596 -7.042 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.694 0.553 -4.935 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -8.155 -0.673 -6.099 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.096 -1.930 -5.758 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.319 -0.590 -4.938 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.060 -2.314 -3.294 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.904 -0.803 -3.023 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.347 -2.854 -3.056 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.845 -1.625 -4.116 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.032 -2.988 -4.719 1.00 1.00 H new ATOM 103 N VAL A 8 -5.243 1.123 -9.754 1.00 1.00 N ATOM 104 CA VAL A 8 -5.090 2.009 -10.948 1.00 1.00 C ATOM 105 C VAL A 8 -5.886 1.356 -12.099 1.00 1.00 C ATOM 106 O VAL A 8 -6.703 1.968 -12.768 1.00 1.00 O ATOM 107 CB VAL A 8 -3.566 2.106 -11.256 1.00 1.00 C ATOM 108 CG1 VAL A 8 -3.349 2.821 -12.575 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.836 2.898 -10.139 1.00 1.00 C ATOM 0 H VAL A 8 -4.368 0.844 -9.311 1.00 1.00 H new ATOM 0 HA VAL A 8 -5.472 3.019 -10.795 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.165 1.094 -11.308 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -2.281 2.885 -12.783 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.842 2.268 -13.374 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.768 3.826 -12.517 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.772 2.956 -10.370 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -3.250 3.905 -10.077 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.973 2.390 -9.184 1.00 1.00 H new ATOM 119 N LEU A 9 -5.601 0.090 -12.262 1.00 1.00 N ATOM 120 CA LEU A 9 -6.269 -0.721 -13.331 1.00 1.00 C ATOM 121 C LEU A 9 -7.788 -0.877 -13.122 1.00 1.00 C ATOM 122 O LEU A 9 -8.430 -1.606 -13.850 1.00 1.00 O ATOM 123 CB LEU A 9 -5.629 -2.137 -13.389 1.00 1.00 C ATOM 124 CG LEU A 9 -4.143 -2.145 -12.946 1.00 1.00 C ATOM 125 CD1 LEU A 9 -3.608 -3.573 -13.100 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.300 -1.169 -13.822 1.00 1.00 C ATOM 0 H LEU A 9 -4.927 -0.425 -11.695 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.121 -0.179 -14.265 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.197 -2.814 -12.751 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.702 -2.522 -14.406 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.068 -1.816 -11.909 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -2.562 -3.605 -12.794 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -4.190 -4.249 -12.474 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -3.691 -3.882 -14.142 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.261 -1.191 -13.494 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -3.357 -1.476 -14.866 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.692 -0.157 -13.719 1.00 1.00 H new ATOM 138 N THR A 10 -8.333 -0.206 -12.144 1.00 1.00 N ATOM 139 CA THR A 10 -9.807 -0.309 -11.893 1.00 1.00 C ATOM 140 C THR A 10 -10.462 0.958 -12.463 1.00 1.00 C ATOM 141 O THR A 10 -11.673 1.057 -12.542 1.00 1.00 O ATOM 142 CB THR A 10 -10.057 -0.406 -10.373 1.00 1.00 C ATOM 143 OG1 THR A 10 -9.013 -1.225 -9.858 1.00 1.00 O ATOM 144 CG2 THR A 10 -11.303 -1.235 -10.058 1.00 1.00 C ATOM 0 H THR A 10 -7.826 0.409 -11.507 1.00 1.00 H new ATOM 0 HA THR A 10 -10.228 -1.195 -12.369 1.00 1.00 H new ATOM 0 HB THR A 10 -10.134 0.605 -9.973 1.00 1.00 H new ATOM 0 HG1 THR A 10 -9.278 -1.583 -8.985 1.00 1.00 H new ATOM 0 HG21 THR A 10 -11.446 -1.281 -8.978 1.00 1.00 H new ATOM 0 HG22 THR A 10 -12.175 -0.772 -10.520 1.00 1.00 H new ATOM 0 HG23 THR A 10 -11.177 -2.244 -10.450 1.00 1.00 H new ATOM 152 N THR A 11 -9.625 1.889 -12.847 1.00 1.00 N ATOM 153 CA THR A 11 -10.121 3.172 -13.425 1.00 1.00 C ATOM 154 C THR A 11 -9.655 3.262 -14.891 1.00 1.00 C ATOM 155 O THR A 11 -10.480 3.335 -15.778 1.00 1.00 O ATOM 156 CB THR A 11 -9.559 4.347 -12.575 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.728 3.920 -11.229 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.430 5.617 -12.681 1.00 1.00 C ATOM 0 H THR A 11 -8.610 1.813 -12.783 1.00 1.00 H new ATOM 0 HA THR A 11 -11.210 3.222 -13.406 1.00 1.00 H new ATOM 0 HB THR A 11 -8.543 4.574 -12.897 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.393 4.612 -10.622 1.00 1.00 H new ATOM 0 HG21 THR A 11 -9.996 6.408 -12.070 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.473 5.943 -13.720 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.438 5.398 -12.328 1.00 1.00 H new ATOM 166 N GLY A 12 -8.367 3.262 -15.145 1.00 1.00 N ATOM 167 CA GLY A 12 -7.896 3.347 -16.570 1.00 1.00 C ATOM 168 C GLY A 12 -6.596 2.569 -16.731 1.00 1.00 C ATOM 169 O GLY A 12 -6.564 1.365 -16.606 1.00 1.00 O ATOM 0 H GLY A 12 -7.630 3.208 -14.442 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.657 2.944 -17.239 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.744 4.389 -16.851 1.00 1.00 H new ATOM 173 N LEU A 13 -5.560 3.312 -17.007 1.00 1.00 N ATOM 174 CA LEU A 13 -4.171 2.792 -17.206 1.00 1.00 C ATOM 175 C LEU A 13 -3.314 4.063 -17.466 1.00 1.00 C ATOM 176 O LEU A 13 -2.709 4.257 -18.508 1.00 1.00 O ATOM 177 CB LEU A 13 -4.152 1.810 -18.424 1.00 1.00 C ATOM 178 CG LEU A 13 -3.968 0.360 -17.887 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.662 -0.646 -18.824 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.466 0.029 -17.794 1.00 1.00 C ATOM 0 H LEU A 13 -5.625 4.325 -17.109 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.789 2.229 -16.355 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.081 1.890 -18.989 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.341 2.067 -19.105 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.418 0.290 -16.897 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.526 -1.656 -18.438 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.727 -0.418 -18.878 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.225 -0.577 -19.820 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.340 -0.986 -17.418 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.014 0.109 -18.783 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.980 0.730 -17.115 1.00 1.00 H new ATOM 192 N PRO A 14 -3.316 4.922 -16.468 1.00 1.00 N ATOM 193 CA PRO A 14 -2.531 6.188 -16.407 1.00 1.00 C ATOM 194 C PRO A 14 -2.740 7.124 -17.605 1.00 1.00 C ATOM 195 O PRO A 14 -3.408 8.136 -17.516 1.00 1.00 O ATOM 196 CB PRO A 14 -2.922 6.893 -15.109 1.00 1.00 C ATOM 197 CG PRO A 14 -3.384 5.742 -14.218 1.00 1.00 C ATOM 198 CD PRO A 14 -4.095 4.811 -15.197 1.00 1.00 C ATOM 0 HA PRO A 14 -1.472 5.932 -16.439 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.080 7.429 -14.671 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.716 7.623 -15.269 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.544 5.248 -13.729 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.054 6.086 -13.430 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.107 3.785 -14.829 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.133 5.109 -15.343 1.00 1.00 H new ATOM 206 N ALA A 15 -2.152 6.769 -18.705 1.00 1.00 N ATOM 207 CA ALA A 15 -2.286 7.608 -19.931 1.00 1.00 C ATOM 208 C ALA A 15 -3.276 7.087 -20.978 1.00 1.00 C ATOM 209 O ALA A 15 -3.762 7.849 -21.795 1.00 1.00 O ATOM 210 CB ALA A 15 -0.909 7.730 -20.538 1.00 1.00 C ATOM 0 H ALA A 15 -1.581 5.931 -18.814 1.00 1.00 H new ATOM 0 HA ALA A 15 -2.701 8.568 -19.623 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -0.962 8.338 -21.441 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.236 8.201 -19.822 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.533 6.738 -20.790 1.00 1.00 H new ATOM 216 N LEU A 16 -3.552 5.810 -20.927 1.00 1.00 N ATOM 217 CA LEU A 16 -4.500 5.199 -21.923 1.00 1.00 C ATOM 218 C LEU A 16 -5.722 6.041 -22.308 1.00 1.00 C ATOM 219 O LEU A 16 -6.139 6.107 -23.453 1.00 1.00 O ATOM 220 CB LEU A 16 -4.932 3.852 -21.348 1.00 1.00 C ATOM 221 CG LEU A 16 -3.950 2.756 -21.847 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.160 2.480 -23.365 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.457 3.118 -21.606 1.00 1.00 C ATOM 0 H LEU A 16 -3.166 5.160 -20.242 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.961 5.111 -22.866 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.933 3.890 -20.259 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.950 3.617 -21.660 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.176 1.864 -21.262 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.463 1.710 -23.695 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.182 2.141 -23.535 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.982 3.396 -23.929 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.823 2.312 -21.976 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.217 4.041 -22.134 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.283 3.255 -20.539 1.00 1.00 H new ATOM 235 N ILE A 17 -6.251 6.665 -21.299 1.00 1.00 N ATOM 236 CA ILE A 17 -7.449 7.544 -21.430 1.00 1.00 C ATOM 237 C ILE A 17 -7.273 8.586 -22.563 1.00 1.00 C ATOM 238 O ILE A 17 -8.201 8.869 -23.292 1.00 1.00 O ATOM 239 CB ILE A 17 -7.690 8.237 -20.043 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.332 7.267 -18.848 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.184 8.589 -19.915 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.835 7.414 -18.490 1.00 1.00 C ATOM 0 H ILE A 17 -5.889 6.601 -20.348 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.318 6.946 -21.704 1.00 1.00 H new ATOM 0 HB ILE A 17 -7.058 9.124 -19.995 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.948 7.501 -17.980 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.550 6.236 -19.126 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.363 9.071 -18.954 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.468 9.267 -20.720 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.779 7.678 -19.980 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.591 6.744 -17.666 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.227 7.159 -19.358 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -5.631 8.443 -18.194 1.00 1.00 H new ATOM 254 N SER A 18 -6.102 9.145 -22.709 1.00 1.00 N ATOM 255 CA SER A 18 -5.892 10.164 -23.804 1.00 1.00 C ATOM 256 C SER A 18 -5.172 9.500 -24.986 1.00 1.00 C ATOM 257 O SER A 18 -4.737 10.150 -25.919 1.00 1.00 O ATOM 258 CB SER A 18 -5.035 11.326 -23.282 1.00 1.00 C ATOM 259 OG SER A 18 -5.215 12.339 -24.275 1.00 1.00 O ATOM 0 H SER A 18 -5.285 8.950 -22.131 1.00 1.00 H new ATOM 0 HA SER A 18 -6.861 10.546 -24.126 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.368 11.662 -22.300 1.00 1.00 H new ATOM 0 HB3 SER A 18 -3.988 11.041 -23.183 1.00 1.00 H new ATOM 0 HG SER A 18 -4.410 12.896 -24.323 1.00 1.00 H new ATOM 265 N TRP A 19 -5.085 8.207 -24.890 1.00 1.00 N ATOM 266 CA TRP A 19 -4.415 7.368 -25.927 1.00 1.00 C ATOM 267 C TRP A 19 -5.486 6.731 -26.812 1.00 1.00 C ATOM 268 O TRP A 19 -5.613 7.055 -27.980 1.00 1.00 O ATOM 269 CB TRP A 19 -3.557 6.295 -25.165 1.00 1.00 C ATOM 270 CG TRP A 19 -2.162 5.993 -25.759 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.961 6.168 -25.102 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.817 5.490 -26.996 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.070 5.816 -25.834 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.417 5.404 -26.977 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.516 5.091 -28.137 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.273 4.924 -28.089 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.823 4.612 -29.248 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.431 4.530 -29.223 1.00 1.00 C ATOM 0 H TRP A 19 -5.464 7.674 -24.107 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.762 7.950 -26.577 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.427 6.628 -24.135 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.124 5.365 -25.130 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.879 6.552 -24.096 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.053 5.856 -25.566 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.594 5.153 -28.159 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.351 4.858 -28.071 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.365 4.304 -30.130 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.102 4.160 -30.086 1.00 1.00 H new ATOM 289 N ILE A 20 -6.259 5.850 -26.230 1.00 1.00 N ATOM 290 CA ILE A 20 -7.322 5.165 -27.003 1.00 1.00 C ATOM 291 C ILE A 20 -8.632 5.950 -26.930 1.00 1.00 C ATOM 292 O ILE A 20 -9.370 5.991 -27.895 1.00 1.00 O ATOM 293 CB ILE A 20 -7.443 3.736 -26.405 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.732 2.709 -27.322 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.901 3.334 -26.150 1.00 1.00 C ATOM 296 CD1 ILE A 20 -7.541 2.423 -28.606 1.00 1.00 C ATOM 0 H ILE A 20 -6.194 5.579 -25.249 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.080 5.103 -28.064 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.947 3.742 -25.434 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -5.745 3.086 -27.591 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.580 1.779 -26.775 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.933 2.328 -25.732 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.354 4.033 -25.447 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.454 3.355 -27.089 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -7.006 1.698 -29.219 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -8.518 2.021 -28.338 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.671 3.348 -29.168 1.00 1.00 H new ATOM 308 N LYS A 21 -8.901 6.558 -25.804 1.00 1.00 N ATOM 309 CA LYS A 21 -10.175 7.323 -25.716 1.00 1.00 C ATOM 310 C LYS A 21 -9.985 8.632 -26.467 1.00 1.00 C ATOM 311 O LYS A 21 -10.903 9.413 -26.610 1.00 1.00 O ATOM 312 CB LYS A 21 -10.522 7.553 -24.227 1.00 1.00 C ATOM 313 CG LYS A 21 -11.717 6.641 -23.881 1.00 1.00 C ATOM 314 CD LYS A 21 -12.283 7.022 -22.489 1.00 1.00 C ATOM 315 CE LYS A 21 -13.793 6.662 -22.429 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.450 7.455 -21.345 1.00 1.00 N ATOM 0 H LYS A 21 -8.315 6.559 -24.969 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.005 6.779 -26.166 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.666 7.320 -23.594 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.774 8.598 -24.050 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.494 6.741 -24.639 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.402 5.597 -23.882 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.740 6.492 -21.706 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.145 8.088 -22.307 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.267 6.873 -23.388 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.917 5.596 -22.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.461 7.215 -21.304 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.004 7.232 -20.433 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.343 8.470 -21.544 1.00 1.00 H new ATOM 330 N ARG A 22 -8.784 8.846 -26.933 1.00 1.00 N ATOM 331 CA ARG A 22 -8.530 10.086 -27.694 1.00 1.00 C ATOM 332 C ARG A 22 -8.868 9.494 -29.069 1.00 1.00 C ATOM 333 O ARG A 22 -9.933 9.723 -29.603 1.00 1.00 O ATOM 334 CB ARG A 22 -7.040 10.484 -27.533 1.00 1.00 C ATOM 335 CG ARG A 22 -6.684 11.631 -28.532 1.00 1.00 C ATOM 336 CD ARG A 22 -5.669 12.637 -27.926 1.00 1.00 C ATOM 337 NE ARG A 22 -6.164 13.095 -26.585 1.00 1.00 N ATOM 338 CZ ARG A 22 -6.465 14.327 -26.287 1.00 1.00 C ATOM 339 NH1 ARG A 22 -6.868 15.170 -27.192 1.00 1.00 N ATOM 340 NH2 ARG A 22 -6.331 14.635 -25.034 1.00 1.00 N ATOM 0 H ARG A 22 -7.985 8.223 -26.819 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.066 10.999 -27.433 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.850 10.809 -26.510 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.402 9.619 -27.716 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.268 11.202 -29.444 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.594 12.160 -28.815 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -4.691 12.167 -27.824 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.545 13.491 -28.592 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.272 12.391 -25.855 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -6.955 14.872 -28.164 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -7.097 16.129 -26.930 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -6.011 13.932 -24.368 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -6.546 15.580 -24.715 1.00 1.00 H new ATOM 354 N LYS A 23 -7.950 8.731 -29.587 1.00 1.00 N ATOM 355 CA LYS A 23 -8.119 8.073 -30.918 1.00 1.00 C ATOM 356 C LYS A 23 -9.549 7.574 -31.219 1.00 1.00 C ATOM 357 O LYS A 23 -10.183 8.029 -32.149 1.00 1.00 O ATOM 358 CB LYS A 23 -7.124 6.889 -30.987 1.00 1.00 C ATOM 359 CG LYS A 23 -6.938 6.417 -32.461 1.00 1.00 C ATOM 360 CD LYS A 23 -7.935 5.280 -32.814 1.00 1.00 C ATOM 361 CE LYS A 23 -7.424 3.927 -32.286 1.00 1.00 C ATOM 362 NZ LYS A 23 -6.284 3.434 -33.132 1.00 1.00 N ATOM 0 H LYS A 23 -7.060 8.528 -29.131 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.920 8.829 -31.678 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.162 7.190 -30.571 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.490 6.063 -30.378 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.087 7.259 -33.137 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.916 6.067 -32.608 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -8.912 5.499 -32.383 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -8.068 5.228 -33.895 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.099 4.032 -31.251 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.233 3.197 -32.293 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.116 2.427 -32.935 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.520 3.555 -34.138 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.426 3.978 -32.910 1.00 1.00 H new ATOM 376 N ARG A 24 -10.026 6.647 -30.424 1.00 1.00 N ATOM 377 CA ARG A 24 -11.402 6.085 -30.636 1.00 1.00 C ATOM 378 C ARG A 24 -12.521 7.129 -30.635 1.00 1.00 C ATOM 379 O ARG A 24 -13.586 6.870 -31.162 1.00 1.00 O ATOM 380 CB ARG A 24 -11.677 5.029 -29.523 1.00 1.00 C ATOM 381 CG ARG A 24 -12.750 3.969 -29.968 1.00 1.00 C ATOM 382 CD ARG A 24 -14.028 4.094 -29.092 1.00 1.00 C ATOM 383 NE ARG A 24 -14.990 5.003 -29.792 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.251 4.713 -29.848 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.666 4.005 -30.849 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.999 5.163 -28.890 1.00 1.00 N ATOM 0 H ARG A 24 -9.520 6.252 -29.632 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.412 5.644 -31.633 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.747 4.519 -29.269 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.020 5.535 -28.620 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.004 4.118 -31.017 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.337 2.964 -29.879 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.478 3.114 -28.934 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.777 4.491 -28.109 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.649 5.859 -30.229 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -16.006 3.694 -31.562 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -17.653 3.758 -30.925 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.588 5.717 -28.139 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.999 4.963 -28.887 1.00 1.00 H new ATOM 400 N GLN A 25 -12.267 8.257 -30.035 1.00 1.00 N ATOM 401 CA GLN A 25 -13.300 9.335 -29.982 1.00 1.00 C ATOM 402 C GLN A 25 -13.054 10.476 -30.986 1.00 1.00 C ATOM 403 O GLN A 25 -13.947 10.832 -31.726 1.00 1.00 O ATOM 404 CB GLN A 25 -13.337 9.833 -28.511 1.00 1.00 C ATOM 405 CG GLN A 25 -13.516 8.563 -27.596 1.00 1.00 C ATOM 406 CD GLN A 25 -13.827 8.935 -26.145 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.660 8.334 -25.496 1.00 1.00 O ATOM 408 NE2 GLN A 25 -13.198 9.911 -25.570 1.00 1.00 N ATOM 0 H GLN A 25 -11.385 8.483 -29.576 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.268 8.937 -30.285 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.417 10.362 -28.260 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -14.158 10.534 -28.362 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.321 7.943 -27.991 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -12.607 7.963 -27.628 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.492 10.437 -26.086 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -13.409 10.153 -24.602 1.00 1.00 H new ATOM 417 N GLN A 26 -11.861 11.016 -30.995 1.00 1.00 N ATOM 418 CA GLN A 26 -11.503 12.141 -31.925 1.00 1.00 C ATOM 419 C GLN A 26 -10.473 11.747 -32.994 1.00 1.00 C ATOM 420 O GLN A 26 -10.110 12.526 -33.849 1.00 1.00 O ATOM 421 CB GLN A 26 -10.955 13.316 -31.073 1.00 1.00 C ATOM 422 CG GLN A 26 -9.774 12.865 -30.163 1.00 1.00 C ATOM 423 CD GLN A 26 -9.264 14.062 -29.358 1.00 1.00 C ATOM 424 OE1 GLN A 26 -8.113 14.447 -29.411 1.00 1.00 O ATOM 425 NE2 GLN A 26 -10.087 14.699 -28.583 1.00 1.00 N ATOM 0 H GLN A 26 -11.100 10.720 -30.384 1.00 1.00 H new ATOM 0 HA GLN A 26 -12.405 12.425 -32.467 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.622 14.118 -31.731 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -11.756 13.722 -30.455 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.102 12.073 -29.489 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -8.969 12.453 -30.771 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -11.060 14.400 -28.517 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -9.761 15.499 -28.040 1.00 1.00 H new