USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 1 PHE N :NH3+ 178:sc= -1.81! (180deg=-1.92!) USER MOD Single : A 3 HIS : no HD1:sc= -5.68! K(o=-5.7!,f=-2.2) USER MOD Single : A 4 HIS : no HD1:sc= -3.62! C(o=-3.6!,f=-3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.309 (180deg=-1.05) USER MOD Single : A 17 HIS : no HE2:sc= -5.13! C(o=-5.1!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 45.896 6.857 16.533 1.00 0.00 N ATOM 2 CA PHE A 1 44.652 7.315 17.213 1.00 0.00 C ATOM 3 C PHE A 1 44.511 8.830 17.051 1.00 0.00 C ATOM 4 O PHE A 1 44.333 9.551 18.013 1.00 0.00 O ATOM 5 CB PHE A 1 44.727 6.965 18.701 1.00 0.00 C ATOM 6 CG PHE A 1 43.366 7.155 19.331 1.00 0.00 C ATOM 7 CD1 PHE A 1 43.141 8.222 20.211 1.00 0.00 C ATOM 8 CD2 PHE A 1 42.329 6.265 19.032 1.00 0.00 C ATOM 9 CE1 PHE A 1 41.879 8.396 20.791 1.00 0.00 C ATOM 10 CE2 PHE A 1 41.066 6.440 19.613 1.00 0.00 C ATOM 11 CZ PHE A 1 40.842 7.505 20.492 1.00 0.00 C ATOM 0 H1 PHE A 1 46.010 5.833 16.671 1.00 0.00 H new ATOM 0 H2 PHE A 1 45.832 7.064 15.516 1.00 0.00 H new ATOM 0 H3 PHE A 1 46.715 7.354 16.936 1.00 0.00 H new ATOM 0 HA PHE A 1 43.789 6.820 16.766 1.00 0.00 H new ATOM 0 HB2 PHE A 1 45.058 5.934 18.827 1.00 0.00 H new ATOM 0 HB3 PHE A 1 45.462 7.598 19.198 1.00 0.00 H new ATOM 0 HD1 PHE A 1 43.941 8.910 20.442 1.00 0.00 H new ATOM 0 HD2 PHE A 1 42.502 5.443 18.353 1.00 0.00 H new ATOM 0 HE1 PHE A 1 41.705 9.218 21.470 1.00 0.00 H new ATOM 0 HE2 PHE A 1 40.265 5.753 19.382 1.00 0.00 H new ATOM 0 HZ PHE A 1 39.869 7.640 20.940 1.00 0.00 H new ATOM 23 N ILE A 2 44.592 9.321 15.840 1.00 0.00 N ATOM 24 CA ILE A 2 44.468 10.794 15.609 1.00 0.00 C ATOM 25 C ILE A 2 43.029 11.129 15.201 1.00 0.00 C ATOM 26 O ILE A 2 42.178 11.364 16.036 1.00 0.00 O ATOM 27 CB ILE A 2 45.440 11.225 14.496 1.00 0.00 C ATOM 28 CG1 ILE A 2 46.880 10.851 14.894 1.00 0.00 C ATOM 29 CG2 ILE A 2 45.362 12.747 14.287 1.00 0.00 C ATOM 30 CD1 ILE A 2 47.080 9.326 14.892 1.00 0.00 C ATOM 0 H ILE A 2 44.739 8.764 14.998 1.00 0.00 H new ATOM 0 HA ILE A 2 44.715 11.328 16.527 1.00 0.00 H new ATOM 0 HB ILE A 2 45.164 10.716 13.573 1.00 0.00 H new ATOM 0 HG12 ILE A 2 47.583 11.313 14.201 1.00 0.00 H new ATOM 0 HG13 ILE A 2 47.101 11.248 15.885 1.00 0.00 H new ATOM 0 HG21 ILE A 2 46.053 13.042 13.498 1.00 0.00 H new ATOM 0 HG22 ILE A 2 44.347 13.024 14.002 1.00 0.00 H new ATOM 0 HG23 ILE A 2 45.630 13.256 15.213 1.00 0.00 H new ATOM 0 HD11 ILE A 2 48.106 9.093 15.177 1.00 0.00 H new ATOM 0 HD12 ILE A 2 46.393 8.868 15.604 1.00 0.00 H new ATOM 0 HD13 ILE A 2 46.883 8.934 13.894 1.00 0.00 H new ATOM 42 N HIS A 3 42.752 11.174 13.921 1.00 0.00 N ATOM 43 CA HIS A 3 41.373 11.519 13.469 1.00 0.00 C ATOM 44 C HIS A 3 41.123 10.976 12.061 1.00 0.00 C ATOM 45 O HIS A 3 40.001 10.919 11.602 1.00 0.00 O ATOM 46 CB HIS A 3 41.207 13.038 13.463 1.00 0.00 C ATOM 47 CG HIS A 3 42.212 13.682 12.536 1.00 0.00 C ATOM 48 ND1 HIS A 3 42.096 15.010 12.144 1.00 0.00 N ATOM 49 CD2 HIS A 3 43.356 13.213 11.923 1.00 0.00 C ATOM 50 CE1 HIS A 3 43.135 15.290 11.337 1.00 0.00 C ATOM 51 NE2 HIS A 3 43.928 14.233 11.170 1.00 0.00 N ATOM 0 H HIS A 3 43.420 10.987 13.173 1.00 0.00 H new ATOM 0 HA HIS A 3 40.654 11.070 14.154 1.00 0.00 H new ATOM 0 HB2 HIS A 3 40.196 13.297 13.148 1.00 0.00 H new ATOM 0 HB3 HIS A 3 41.335 13.427 14.473 1.00 0.00 H new ATOM 0 HD2 HIS A 3 43.746 12.210 12.014 1.00 0.00 H new ATOM 0 HE1 HIS A 3 43.305 16.254 10.880 1.00 0.00 H new ATOM 0 HE2 HIS A 3 44.777 14.182 10.607 1.00 0.00 H new ATOM 60 N HIS A 4 42.158 10.573 11.378 1.00 0.00 N ATOM 61 CA HIS A 4 41.999 10.020 9.998 1.00 0.00 C ATOM 62 C HIS A 4 42.168 8.508 10.067 1.00 0.00 C ATOM 63 O HIS A 4 41.879 7.793 9.128 1.00 0.00 O ATOM 64 CB HIS A 4 43.052 10.641 9.070 1.00 0.00 C ATOM 65 CG HIS A 4 44.418 10.145 9.443 1.00 0.00 C ATOM 66 ND1 HIS A 4 45.397 10.976 9.967 1.00 0.00 N ATOM 67 CD2 HIS A 4 44.979 8.900 9.369 1.00 0.00 C ATOM 68 CE1 HIS A 4 46.491 10.223 10.186 1.00 0.00 C ATOM 69 NE2 HIS A 4 46.286 8.951 9.838 1.00 0.00 N ATOM 0 H HIS A 4 43.119 10.602 11.719 1.00 0.00 H new ATOM 0 HA HIS A 4 41.012 10.258 9.601 1.00 0.00 H new ATOM 0 HB2 HIS A 4 42.833 10.384 8.034 1.00 0.00 H new ATOM 0 HB3 HIS A 4 43.018 11.728 9.143 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.483 8.014 9.002 1.00 0.00 H new ATOM 0 HE1 HIS A 4 47.418 10.601 10.592 1.00 0.00 H new ATOM 0 HE2 HIS A 4 46.949 8.179 9.903 1.00 0.00 H new ATOM 78 N ILE A 5 42.615 8.013 11.189 1.00 0.00 N ATOM 79 CA ILE A 5 42.783 6.546 11.347 1.00 0.00 C ATOM 80 C ILE A 5 41.447 5.955 11.808 1.00 0.00 C ATOM 81 O ILE A 5 41.305 4.760 11.973 1.00 0.00 O ATOM 82 CB ILE A 5 43.904 6.253 12.365 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.427 6.467 13.814 1.00 0.00 C ATOM 84 CG2 ILE A 5 45.093 7.181 12.090 1.00 0.00 C ATOM 85 CD1 ILE A 5 42.865 7.880 13.994 1.00 0.00 C ATOM 0 H ILE A 5 42.872 8.567 12.006 1.00 0.00 H new ATOM 0 HA ILE A 5 43.069 6.089 10.400 1.00 0.00 H new ATOM 0 HB ILE A 5 44.196 5.209 12.252 1.00 0.00 H new ATOM 0 HG12 ILE A 5 42.662 5.731 14.063 1.00 0.00 H new ATOM 0 HG13 ILE A 5 44.257 6.310 14.503 1.00 0.00 H new ATOM 0 HG21 ILE A 5 45.888 6.977 12.808 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.463 7.008 11.080 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.774 8.219 12.187 1.00 0.00 H new ATOM 0 HD11 ILE A 5 42.533 8.011 15.024 1.00 0.00 H new ATOM 0 HD12 ILE A 5 43.640 8.612 13.766 1.00 0.00 H new ATOM 0 HD13 ILE A 5 42.021 8.024 13.320 1.00 0.00 H new ATOM 97 N ILE A 6 40.459 6.797 12.008 1.00 0.00 N ATOM 98 CA ILE A 6 39.119 6.305 12.448 1.00 0.00 C ATOM 99 C ILE A 6 38.276 5.992 11.207 1.00 0.00 C ATOM 100 O ILE A 6 37.828 4.882 11.016 1.00 0.00 O ATOM 101 CB ILE A 6 38.430 7.385 13.313 1.00 0.00 C ATOM 102 CG1 ILE A 6 38.908 8.782 12.884 1.00 0.00 C ATOM 103 CG2 ILE A 6 38.775 7.167 14.791 1.00 0.00 C ATOM 104 CD1 ILE A 6 37.913 9.838 13.367 1.00 0.00 C ATOM 0 H ILE A 6 40.527 7.807 11.884 1.00 0.00 H new ATOM 0 HA ILE A 6 39.227 5.400 13.046 1.00 0.00 H new ATOM 0 HB ILE A 6 37.351 7.311 13.175 1.00 0.00 H new ATOM 0 HG12 ILE A 6 39.896 8.982 13.299 1.00 0.00 H new ATOM 0 HG13 ILE A 6 39.003 8.827 11.799 1.00 0.00 H new ATOM 0 HG21 ILE A 6 38.286 7.931 15.395 1.00 0.00 H new ATOM 0 HG22 ILE A 6 38.430 6.182 15.104 1.00 0.00 H new ATOM 0 HG23 ILE A 6 39.855 7.233 14.926 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.255 10.827 13.061 1.00 0.00 H new ATOM 0 HD12 ILE A 6 36.934 9.642 12.931 1.00 0.00 H new ATOM 0 HD13 ILE A 6 37.840 9.799 14.454 1.00 0.00 H new ATOM 116 N GLY A 7 38.072 6.949 10.350 1.00 0.00 N ATOM 117 CA GLY A 7 37.274 6.685 9.120 1.00 0.00 C ATOM 118 C GLY A 7 37.936 5.562 8.328 1.00 0.00 C ATOM 119 O GLY A 7 37.466 5.153 7.286 1.00 0.00 O ATOM 0 H GLY A 7 38.422 7.902 10.446 1.00 0.00 H new ATOM 0 HA2 GLY A 7 36.254 6.407 9.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 37.210 7.587 8.512 1.00 0.00 H new ATOM 123 N GLY A 8 39.027 5.064 8.829 1.00 0.00 N ATOM 124 CA GLY A 8 39.751 3.957 8.134 1.00 0.00 C ATOM 125 C GLY A 8 39.261 2.616 8.680 1.00 0.00 C ATOM 126 O GLY A 8 39.169 1.637 7.966 1.00 0.00 O ATOM 0 H GLY A 8 39.457 5.377 9.700 1.00 0.00 H new ATOM 0 HA2 GLY A 8 39.577 4.011 7.059 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.825 4.056 8.289 1.00 0.00 H new ATOM 130 N LEU A 9 38.940 2.574 9.948 1.00 0.00 N ATOM 131 CA LEU A 9 38.441 1.312 10.581 1.00 0.00 C ATOM 132 C LEU A 9 37.153 1.631 11.332 1.00 0.00 C ATOM 133 O LEU A 9 36.232 0.839 11.382 1.00 0.00 O ATOM 134 CB LEU A 9 39.500 0.785 11.560 1.00 0.00 C ATOM 135 CG LEU A 9 39.831 1.865 12.628 1.00 0.00 C ATOM 136 CD1 LEU A 9 39.094 1.567 13.941 1.00 0.00 C ATOM 137 CD2 LEU A 9 41.340 1.885 12.909 1.00 0.00 C ATOM 0 H LEU A 9 39.003 3.371 10.582 1.00 0.00 H new ATOM 0 HA LEU A 9 38.250 0.552 9.823 1.00 0.00 H new ATOM 0 HB2 LEU A 9 39.136 -0.119 12.048 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.404 0.512 11.016 1.00 0.00 H new ATOM 0 HG LEU A 9 39.511 2.832 12.240 1.00 0.00 H new ATOM 0 HD11 LEU A 9 39.338 2.333 14.677 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.019 1.564 13.762 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.402 0.591 14.318 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.560 2.645 13.658 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.654 0.909 13.279 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.878 2.115 11.990 1.00 0.00 H new ATOM 149 N PHE A 10 37.082 2.799 11.907 1.00 0.00 N ATOM 150 CA PHE A 10 35.866 3.211 12.647 1.00 0.00 C ATOM 151 C PHE A 10 34.619 2.866 11.827 1.00 0.00 C ATOM 152 O PHE A 10 33.561 2.611 12.365 1.00 0.00 O ATOM 153 CB PHE A 10 35.936 4.722 12.866 1.00 0.00 C ATOM 154 CG PHE A 10 34.945 5.128 13.928 1.00 0.00 C ATOM 155 CD1 PHE A 10 35.174 4.778 15.263 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.800 5.854 13.579 1.00 0.00 C ATOM 157 CE1 PHE A 10 34.258 5.154 16.251 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.883 6.230 14.567 1.00 0.00 C ATOM 159 CZ PHE A 10 33.112 5.881 15.904 1.00 0.00 C ATOM 0 H PHE A 10 37.829 3.493 11.893 1.00 0.00 H new ATOM 0 HA PHE A 10 35.810 2.690 13.603 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.944 5.009 13.166 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.720 5.245 11.934 1.00 0.00 H new ATOM 0 HD1 PHE A 10 36.058 4.218 15.531 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.625 6.124 12.548 1.00 0.00 H new ATOM 0 HE1 PHE A 10 34.434 4.884 17.282 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.999 6.789 14.299 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.405 6.172 16.667 1.00 0.00 H new ATOM 169 N SER A 11 34.739 2.856 10.527 1.00 0.00 N ATOM 170 CA SER A 11 33.563 2.527 9.673 1.00 0.00 C ATOM 171 C SER A 11 33.078 1.117 10.003 1.00 0.00 C ATOM 172 O SER A 11 31.906 0.892 10.232 1.00 0.00 O ATOM 173 CB SER A 11 33.962 2.600 8.199 1.00 0.00 C ATOM 174 OG SER A 11 34.493 3.889 7.920 1.00 0.00 O ATOM 0 H SER A 11 35.600 3.061 10.020 1.00 0.00 H new ATOM 0 HA SER A 11 32.763 3.242 9.864 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.702 1.832 7.972 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.096 2.406 7.566 1.00 0.00 H new ATOM 0 HG SER A 11 34.752 3.939 6.976 1.00 0.00 H new ATOM 180 N ALA A 12 33.971 0.164 10.048 1.00 0.00 N ATOM 181 CA ALA A 12 33.557 -1.227 10.385 1.00 0.00 C ATOM 182 C ALA A 12 33.516 -1.355 11.896 1.00 0.00 C ATOM 183 O ALA A 12 32.724 -2.090 12.447 1.00 0.00 O ATOM 184 CB ALA A 12 34.559 -2.232 9.826 1.00 0.00 C ATOM 0 H ALA A 12 34.967 0.289 9.866 1.00 0.00 H new ATOM 0 HA ALA A 12 32.579 -1.432 9.950 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.241 -3.243 10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.610 -2.131 8.742 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.543 -2.042 10.255 1.00 0.00 H new ATOM 190 N GLY A 13 34.354 -0.626 12.579 1.00 0.00 N ATOM 191 CA GLY A 13 34.340 -0.694 14.062 1.00 0.00 C ATOM 192 C GLY A 13 32.903 -0.493 14.525 1.00 0.00 C ATOM 193 O GLY A 13 32.408 -1.200 15.376 1.00 0.00 O ATOM 0 H GLY A 13 35.043 0.009 12.176 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.720 -1.657 14.404 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.988 0.073 14.485 1.00 0.00 H new ATOM 197 N LYS A 14 32.222 0.452 13.933 1.00 0.00 N ATOM 198 CA LYS A 14 30.797 0.700 14.305 1.00 0.00 C ATOM 199 C LYS A 14 30.009 -0.594 14.101 1.00 0.00 C ATOM 200 O LYS A 14 29.261 -1.026 14.953 1.00 0.00 O ATOM 201 CB LYS A 14 30.215 1.794 13.410 1.00 0.00 C ATOM 202 CG LYS A 14 30.774 3.153 13.838 1.00 0.00 C ATOM 203 CD LYS A 14 30.518 4.183 12.737 1.00 0.00 C ATOM 204 CE LYS A 14 29.013 4.320 12.488 1.00 0.00 C ATOM 205 NZ LYS A 14 28.293 4.398 13.791 1.00 0.00 N ATOM 0 H LYS A 14 32.592 1.065 13.206 1.00 0.00 H new ATOM 0 HA LYS A 14 30.735 1.019 15.345 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.465 1.598 12.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.127 1.797 13.481 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.304 3.475 14.767 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.843 3.073 14.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.937 5.147 13.025 1.00 0.00 H new ATOM 0 HD3 LYS A 14 31.021 3.879 11.819 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.812 5.213 11.897 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.651 3.468 11.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.431 4.969 13.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.035 3.440 14.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.910 4.840 14.503 1.00 0.00 H new ATOM 219 N ALA A 15 30.189 -1.216 12.969 1.00 0.00 N ATOM 220 CA ALA A 15 29.476 -2.492 12.678 1.00 0.00 C ATOM 221 C ALA A 15 29.835 -3.523 13.733 1.00 0.00 C ATOM 222 O ALA A 15 29.003 -4.295 14.171 1.00 0.00 O ATOM 223 CB ALA A 15 29.924 -3.028 11.327 1.00 0.00 C ATOM 0 H ALA A 15 30.806 -0.891 12.225 1.00 0.00 H new ATOM 0 HA ALA A 15 28.402 -2.305 12.676 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.402 -3.961 11.115 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.693 -2.298 10.551 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.999 -3.209 11.346 1.00 0.00 H new ATOM 229 N ILE A 16 31.066 -3.550 14.153 1.00 0.00 N ATOM 230 CA ILE A 16 31.444 -4.547 15.184 1.00 0.00 C ATOM 231 C ILE A 16 30.910 -4.028 16.512 1.00 0.00 C ATOM 232 O ILE A 16 30.553 -4.782 17.399 1.00 0.00 O ATOM 233 CB ILE A 16 32.983 -4.693 15.229 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.447 -5.689 14.158 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.440 -5.202 16.605 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.281 -5.082 12.765 1.00 0.00 C ATOM 0 H ILE A 16 31.815 -2.936 13.833 1.00 0.00 H new ATOM 0 HA ILE A 16 31.027 -5.530 14.963 1.00 0.00 H new ATOM 0 HB ILE A 16 33.421 -3.712 15.043 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.491 -5.954 14.325 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.869 -6.610 14.233 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.526 -5.298 16.615 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.131 -4.496 17.375 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.988 -6.174 16.802 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.614 -5.798 12.014 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.232 -4.840 12.596 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.879 -4.174 12.690 1.00 0.00 H new ATOM 248 N HIS A 17 30.819 -2.737 16.635 1.00 0.00 N ATOM 249 CA HIS A 17 30.271 -2.163 17.888 1.00 0.00 C ATOM 250 C HIS A 17 28.768 -2.460 17.912 1.00 0.00 C ATOM 251 O HIS A 17 28.100 -2.269 18.907 1.00 0.00 O ATOM 252 CB HIS A 17 30.554 -0.639 17.948 1.00 0.00 C ATOM 253 CG HIS A 17 29.273 0.151 17.889 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.745 0.633 16.700 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.391 0.516 18.869 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.593 1.257 16.994 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.332 1.215 18.302 1.00 0.00 N ATOM 0 H HIS A 17 31.099 -2.059 15.927 1.00 0.00 H new ATOM 0 HA HIS A 17 30.746 -2.607 18.763 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.090 -0.401 18.867 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.200 -0.353 17.118 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.157 0.532 15.772 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.501 0.295 19.920 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.957 1.734 16.263 1.00 0.00 H new ATOM 266 N ARG A 18 28.240 -2.938 16.821 1.00 0.00 N ATOM 267 CA ARG A 18 26.789 -3.274 16.773 1.00 0.00 C ATOM 268 C ARG A 18 26.639 -4.750 17.100 1.00 0.00 C ATOM 269 O ARG A 18 25.641 -5.184 17.637 1.00 0.00 O ATOM 270 CB ARG A 18 26.228 -2.977 15.387 1.00 0.00 C ATOM 271 CG ARG A 18 26.049 -1.466 15.248 1.00 0.00 C ATOM 272 CD ARG A 18 25.658 -1.110 13.811 1.00 0.00 C ATOM 273 NE ARG A 18 24.759 -2.162 13.264 1.00 0.00 N ATOM 274 CZ ARG A 18 24.191 -1.995 12.101 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.392 -2.912 11.626 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.426 -0.913 11.410 1.00 0.00 N ATOM 0 H ARG A 18 28.752 -3.111 15.956 1.00 0.00 H new ATOM 0 HA ARG A 18 26.236 -2.673 17.495 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.903 -3.350 14.617 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.274 -3.486 15.248 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.281 -1.118 15.938 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.974 -0.956 15.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.158 -0.142 13.789 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.551 -1.022 13.192 1.00 0.00 H new ATOM 0 HE ARG A 18 24.587 -3.014 13.798 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.211 -3.760 12.164 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.948 -2.781 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.053 -0.198 11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.982 -0.782 10.501 1.00 0.00 H new ATOM 290 N LEU A 19 27.645 -5.521 16.809 1.00 0.00 N ATOM 291 CA LEU A 19 27.584 -6.964 17.137 1.00 0.00 C ATOM 292 C LEU A 19 27.471 -7.075 18.661 1.00 0.00 C ATOM 293 O LEU A 19 26.743 -7.892 19.190 1.00 0.00 O ATOM 294 CB LEU A 19 28.868 -7.646 16.601 1.00 0.00 C ATOM 295 CG LEU A 19 29.276 -8.873 17.439 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.178 -9.942 17.387 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.566 -9.460 16.863 1.00 0.00 C ATOM 0 H LEU A 19 28.506 -5.212 16.358 1.00 0.00 H new ATOM 0 HA LEU A 19 26.729 -7.460 16.678 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.709 -7.952 15.567 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.685 -6.924 16.597 1.00 0.00 H new ATOM 0 HG LEU A 19 29.425 -8.564 18.474 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.480 -10.803 17.983 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.251 -9.531 17.786 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.022 -10.253 16.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.864 -10.329 17.449 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.399 -9.760 15.828 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.356 -8.710 16.900 1.00 0.00 H new ATOM 309 N ILE A 20 28.183 -6.242 19.366 1.00 0.00 N ATOM 310 CA ILE A 20 28.117 -6.282 20.863 1.00 0.00 C ATOM 311 C ILE A 20 26.722 -5.819 21.288 1.00 0.00 C ATOM 312 O ILE A 20 26.055 -6.460 22.075 1.00 0.00 O ATOM 313 CB ILE A 20 29.240 -5.378 21.477 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.671 -4.327 22.460 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.961 -4.648 20.351 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.808 -3.507 23.069 1.00 0.00 C ATOM 0 H ILE A 20 28.807 -5.535 18.977 1.00 0.00 H new ATOM 0 HA ILE A 20 28.286 -7.294 21.231 1.00 0.00 H new ATOM 0 HB ILE A 20 29.921 -6.026 22.029 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.976 -3.669 21.938 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.107 -4.824 23.250 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.744 -4.016 20.770 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.406 -5.375 19.672 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.249 -4.029 19.804 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.396 -2.771 23.759 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.486 -4.169 23.607 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.353 -2.996 22.276 1.00 0.00 H new ATOM 328 N ARG A 21 26.284 -4.707 20.774 1.00 0.00 N ATOM 329 CA ARG A 21 24.941 -4.204 21.151 1.00 0.00 C ATOM 330 C ARG A 21 23.923 -5.296 20.872 1.00 0.00 C ATOM 331 O ARG A 21 23.033 -5.553 21.659 1.00 0.00 O ATOM 332 CB ARG A 21 24.611 -2.956 20.338 1.00 0.00 C ATOM 333 CG ARG A 21 25.557 -1.832 20.751 1.00 0.00 C ATOM 334 CD ARG A 21 25.360 -0.632 19.830 1.00 0.00 C ATOM 335 NE ARG A 21 23.913 -0.282 19.770 1.00 0.00 N ATOM 336 CZ ARG A 21 23.509 0.702 19.014 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.241 1.007 18.961 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.372 1.382 18.310 1.00 0.00 N ATOM 0 H ARG A 21 26.798 -4.127 20.111 1.00 0.00 H new ATOM 0 HA ARG A 21 24.920 -3.942 22.209 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.713 -3.162 19.273 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.576 -2.659 20.507 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.367 -1.545 21.785 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.590 -2.176 20.701 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.936 0.218 20.196 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.731 -0.862 18.831 1.00 0.00 H new ATOM 0 HE ARG A 21 23.237 -0.812 20.320 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.565 0.476 19.511 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.926 1.776 18.370 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.363 1.145 18.350 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.055 2.151 17.719 1.00 0.00 H new ATOM 352 N ARG A 22 24.067 -5.963 19.767 1.00 0.00 N ATOM 353 CA ARG A 22 23.127 -7.065 19.449 1.00 0.00 C ATOM 354 C ARG A 22 23.381 -8.188 20.451 1.00 0.00 C ATOM 355 O ARG A 22 22.570 -9.072 20.637 1.00 0.00 O ATOM 356 CB ARG A 22 23.379 -7.566 18.026 1.00 0.00 C ATOM 357 CG ARG A 22 22.810 -6.557 17.028 1.00 0.00 C ATOM 358 CD ARG A 22 23.274 -6.917 15.619 1.00 0.00 C ATOM 359 NE ARG A 22 22.703 -8.237 15.229 1.00 0.00 N ATOM 360 CZ ARG A 22 23.137 -8.846 14.160 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.637 -10.004 13.822 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.071 -8.298 13.431 1.00 0.00 N ATOM 0 H ARG A 22 24.793 -5.793 19.071 1.00 0.00 H new ATOM 0 HA ARG A 22 22.094 -6.722 19.513 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.448 -7.698 17.858 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.911 -8.540 17.883 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.721 -6.558 17.075 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.140 -5.550 17.285 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.957 -6.149 14.913 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.363 -6.955 15.582 1.00 0.00 H new ATOM 0 HE ARG A 22 21.972 -8.665 15.798 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.908 -10.431 14.393 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.975 -10.481 12.986 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.461 -7.394 13.697 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.411 -8.774 12.595 1.00 0.00 H new ATOM 376 N ARG A 23 24.515 -8.141 21.107 1.00 0.00 N ATOM 377 CA ARG A 23 24.856 -9.185 22.117 1.00 0.00 C ATOM 378 C ARG A 23 24.538 -8.662 23.520 1.00 0.00 C ATOM 379 O ARG A 23 25.194 -9.009 24.479 1.00 0.00 O ATOM 380 CB ARG A 23 26.354 -9.512 22.032 1.00 0.00 C ATOM 381 CG ARG A 23 26.639 -10.867 22.713 1.00 0.00 C ATOM 382 CD ARG A 23 26.466 -12.006 21.702 1.00 0.00 C ATOM 383 NE ARG A 23 26.808 -13.302 22.352 1.00 0.00 N ATOM 384 CZ ARG A 23 27.087 -14.344 21.619 1.00 0.00 C ATOM 385 NH1 ARG A 23 27.386 -15.481 22.186 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.067 -14.250 20.317 1.00 0.00 N ATOM 0 H ARG A 23 25.223 -7.417 20.983 1.00 0.00 H new ATOM 0 HA ARG A 23 24.271 -10.083 21.917 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.668 -9.547 20.989 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.934 -8.725 22.513 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.652 -10.876 23.114 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.962 -11.010 23.555 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.439 -12.030 21.337 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.108 -11.840 20.837 1.00 0.00 H new ATOM 0 HE ARG A 23 26.824 -13.374 23.369 1.00 0.00 H new ATOM 0 HH11 ARG A 23 27.402 -15.555 23.203 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.604 -16.295 21.612 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.833 -13.362 19.873 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.285 -15.065 19.743 1.00 0.00 H new ATOM 400 N ARG A 24 23.541 -7.828 23.650 1.00 0.00 N ATOM 401 CA ARG A 24 23.192 -7.295 24.996 1.00 0.00 C ATOM 402 C ARG A 24 22.876 -8.469 25.925 1.00 0.00 C ATOM 403 O ARG A 24 21.731 -8.814 26.145 1.00 0.00 O ATOM 404 CB ARG A 24 21.956 -6.392 24.882 1.00 0.00 C ATOM 405 CG ARG A 24 21.756 -5.593 26.187 1.00 0.00 C ATOM 406 CD ARG A 24 22.545 -4.281 26.127 1.00 0.00 C ATOM 407 NE ARG A 24 21.987 -3.419 25.046 1.00 0.00 N ATOM 408 CZ ARG A 24 20.868 -2.773 25.237 1.00 0.00 C ATOM 409 NH1 ARG A 24 20.377 -2.025 24.287 1.00 0.00 N ATOM 410 NH2 ARG A 24 20.240 -2.876 26.376 1.00 0.00 N ATOM 0 H ARG A 24 22.956 -7.494 22.884 1.00 0.00 H new ATOM 0 HA ARG A 24 24.027 -6.718 25.394 1.00 0.00 H new ATOM 0 HB2 ARG A 24 22.074 -5.707 24.042 1.00 0.00 H new ATOM 0 HB3 ARG A 24 21.072 -6.997 24.679 1.00 0.00 H new ATOM 0 HG2 ARG A 24 20.697 -5.383 26.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 22.086 -6.186 27.040 1.00 0.00 H new ATOM 0 HD2 ARG A 24 22.488 -3.765 27.085 1.00 0.00 H new ATOM 0 HD3 ARG A 24 23.599 -4.485 25.937 1.00 0.00 H new ATOM 0 HE ARG A 24 22.479 -3.334 24.157 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.867 -1.945 23.396 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.503 -1.520 24.435 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.623 -3.461 27.118 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.366 -2.371 26.524 1.00 0.00 H new ATOM 424 N ARG A 25 23.888 -9.095 26.461 1.00 0.00 N ATOM 425 CA ARG A 25 23.661 -10.258 27.363 1.00 0.00 C ATOM 426 C ARG A 25 22.819 -9.820 28.564 1.00 0.00 C ATOM 427 O ARG A 25 23.267 -8.947 29.288 1.00 0.00 O ATOM 428 CB ARG A 25 25.009 -10.791 27.850 1.00 0.00 C ATOM 429 CG ARG A 25 25.811 -11.312 26.654 1.00 0.00 C ATOM 430 CD ARG A 25 27.022 -12.112 27.144 1.00 0.00 C ATOM 431 NE ARG A 25 28.035 -12.184 26.054 1.00 0.00 N ATOM 432 CZ ARG A 25 28.712 -11.119 25.726 1.00 0.00 C ATOM 433 NH1 ARG A 25 29.596 -11.177 24.766 1.00 0.00 N ATOM 434 NH2 ARG A 25 28.505 -9.995 26.356 1.00 0.00 N ATOM 435 OXT ARG A 25 21.743 -10.367 28.738 1.00 0.00 O ATOM 0 H ARG A 25 24.867 -8.849 26.312 1.00 0.00 H new ATOM 0 HA ARG A 25 23.133 -11.042 26.820 1.00 0.00 H new ATOM 0 HB2 ARG A 25 25.563 -10.001 28.357 1.00 0.00 H new ATOM 0 HB3 ARG A 25 24.856 -11.590 28.576 1.00 0.00 H new ATOM 0 HG2 ARG A 25 25.178 -11.941 26.028 1.00 0.00 H new ATOM 0 HG3 ARG A 25 26.142 -10.477 26.036 1.00 0.00 H new ATOM 0 HD2 ARG A 25 27.453 -11.639 28.026 1.00 0.00 H new ATOM 0 HD3 ARG A 25 26.715 -13.116 27.438 1.00 0.00 H new ATOM 0 HE ARG A 25 28.199 -13.064 25.565 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.757 -12.055 24.273 1.00 0.00 H new ATOM 0 HH12 ARG A 25 30.126 -10.344 24.509 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.814 -9.950 27.105 1.00 0.00 H new ATOM 0 HH22 ARG A 25 29.034 -9.162 26.100 1.00 0.00 H new TER 449 ARG A 25