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+ 177:sc= 0.142 (180deg=0.123) USER MOD Single : A 3 HIS : no HD1:sc= -5.76! C(o=-5.8!,f=-2.1!) USER MOD Single : A 4 HIS : no HD1:sc= -3.73! C(o=-3.7!,f=-3.2!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.095 USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -1.43 (180deg=-2.08) USER MOD Single : A 17 HIS : no HE2:sc= -5.32! C(o=-5.3!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 45.895 6.861 16.349 1.00 0.00 N ATOM 2 CA PHE A 1 44.719 7.489 17.016 1.00 0.00 C ATOM 3 C PHE A 1 44.671 8.979 16.669 1.00 0.00 C ATOM 4 O PHE A 1 44.446 9.815 17.521 1.00 0.00 O ATOM 5 CB PHE A 1 44.848 7.327 18.532 1.00 0.00 C ATOM 6 CG PHE A 1 44.676 5.871 18.901 1.00 0.00 C ATOM 7 CD1 PHE A 1 45.746 4.980 18.753 1.00 0.00 C ATOM 8 CD2 PHE A 1 43.447 5.413 19.393 1.00 0.00 C ATOM 9 CE1 PHE A 1 45.587 3.631 19.095 1.00 0.00 C ATOM 10 CE2 PHE A 1 43.288 4.065 19.736 1.00 0.00 C ATOM 11 CZ PHE A 1 44.358 3.174 19.587 1.00 0.00 C ATOM 0 H1 PHE A 1 45.957 5.860 16.625 1.00 0.00 H new ATOM 0 H2 PHE A 1 45.786 6.929 15.317 1.00 0.00 H new ATOM 0 H3 PHE A 1 46.763 7.355 16.639 1.00 0.00 H new ATOM 0 HA PHE A 1 43.805 7.004 16.672 1.00 0.00 H new ATOM 0 HB2 PHE A 1 45.822 7.685 18.865 1.00 0.00 H new ATOM 0 HB3 PHE A 1 44.096 7.933 19.038 1.00 0.00 H new ATOM 0 HD1 PHE A 1 46.694 5.333 18.375 1.00 0.00 H new ATOM 0 HD2 PHE A 1 42.622 6.100 19.508 1.00 0.00 H new ATOM 0 HE1 PHE A 1 46.412 2.944 18.979 1.00 0.00 H new ATOM 0 HE2 PHE A 1 42.340 3.712 20.115 1.00 0.00 H new ATOM 0 HZ PHE A 1 44.235 2.134 19.852 1.00 0.00 H new ATOM 23 N ILE A 2 44.883 9.320 15.424 1.00 0.00 N ATOM 24 CA ILE A 2 44.853 10.759 15.026 1.00 0.00 C ATOM 25 C ILE A 2 43.425 11.165 14.638 1.00 0.00 C ATOM 26 O ILE A 2 42.614 11.489 15.483 1.00 0.00 O ATOM 27 CB ILE A 2 45.802 10.979 13.839 1.00 0.00 C ATOM 28 CG1 ILE A 2 47.201 10.479 14.216 1.00 0.00 C ATOM 29 CG2 ILE A 2 45.871 12.474 13.488 1.00 0.00 C ATOM 30 CD1 ILE A 2 48.189 10.821 13.098 1.00 0.00 C ATOM 0 H ILE A 2 45.075 8.665 14.666 1.00 0.00 H new ATOM 0 HA ILE A 2 45.177 11.374 15.866 1.00 0.00 H new ATOM 0 HB ILE A 2 45.431 10.429 12.974 1.00 0.00 H new ATOM 0 HG12 ILE A 2 47.522 10.938 15.151 1.00 0.00 H new ATOM 0 HG13 ILE A 2 47.181 9.402 14.380 1.00 0.00 H new ATOM 0 HG21 ILE A 2 46.547 12.619 12.645 1.00 0.00 H new ATOM 0 HG22 ILE A 2 44.876 12.831 13.222 1.00 0.00 H new ATOM 0 HG23 ILE A 2 46.239 13.033 14.348 1.00 0.00 H new ATOM 0 HD11 ILE A 2 49.183 10.464 13.369 1.00 0.00 H new ATOM 0 HD12 ILE A 2 47.871 10.341 12.172 1.00 0.00 H new ATOM 0 HD13 ILE A 2 48.218 11.901 12.956 1.00 0.00 H new ATOM 42 N HIS A 3 43.115 11.170 13.366 1.00 0.00 N ATOM 43 CA HIS A 3 41.748 11.579 12.933 1.00 0.00 C ATOM 44 C HIS A 3 41.405 10.943 11.586 1.00 0.00 C ATOM 45 O HIS A 3 40.263 10.922 11.175 1.00 0.00 O ATOM 46 CB HIS A 3 41.690 13.102 12.805 1.00 0.00 C ATOM 47 CG HIS A 3 42.714 13.597 11.810 1.00 0.00 C ATOM 48 ND1 HIS A 3 42.689 14.899 11.330 1.00 0.00 N ATOM 49 CD2 HIS A 3 43.799 13.000 11.201 1.00 0.00 C ATOM 50 CE1 HIS A 3 43.721 15.043 10.479 1.00 0.00 C ATOM 51 NE2 HIS A 3 44.424 13.917 10.366 1.00 0.00 N ATOM 0 H HIS A 3 43.749 10.909 12.611 1.00 0.00 H new ATOM 0 HA HIS A 3 41.026 11.242 13.677 1.00 0.00 H new ATOM 0 HB2 HIS A 3 40.692 13.407 12.489 1.00 0.00 H new ATOM 0 HB3 HIS A 3 41.870 13.560 13.777 1.00 0.00 H new ATOM 0 HD2 HIS A 3 44.113 11.978 11.351 1.00 0.00 H new ATOM 0 HE1 HIS A 3 43.951 15.958 9.953 1.00 0.00 H new ATOM 0 HE2 HIS A 3 45.249 13.761 9.787 1.00 0.00 H new ATOM 60 N HIS A 4 42.383 10.419 10.900 1.00 0.00 N ATOM 61 CA HIS A 4 42.127 9.768 9.578 1.00 0.00 C ATOM 62 C HIS A 4 42.169 8.256 9.770 1.00 0.00 C ATOM 63 O HIS A 4 41.801 7.493 8.899 1.00 0.00 O ATOM 64 CB HIS A 4 43.190 10.220 8.567 1.00 0.00 C ATOM 65 CG HIS A 4 44.514 9.588 8.891 1.00 0.00 C ATOM 66 ND1 HIS A 4 45.609 10.327 9.317 1.00 0.00 N ATOM 67 CD2 HIS A 4 44.931 8.286 8.848 1.00 0.00 C ATOM 68 CE1 HIS A 4 46.625 9.466 9.514 1.00 0.00 C ATOM 69 NE2 HIS A 4 46.263 8.211 9.242 1.00 0.00 N ATOM 0 H HIS A 4 43.358 10.413 11.199 1.00 0.00 H new ATOM 0 HA HIS A 4 41.149 10.056 9.193 1.00 0.00 H new ATOM 0 HB2 HIS A 4 42.884 9.944 7.558 1.00 0.00 H new ATOM 0 HB3 HIS A 4 43.282 11.306 8.586 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.320 7.445 8.553 1.00 0.00 H new ATOM 0 HE1 HIS A 4 47.610 9.755 9.850 1.00 0.00 H new ATOM 0 HE2 HIS A 4 46.841 7.373 9.309 1.00 0.00 H new ATOM 78 N ILE A 5 42.604 7.819 10.922 1.00 0.00 N ATOM 79 CA ILE A 5 42.660 6.361 11.201 1.00 0.00 C ATOM 80 C ILE A 5 41.315 5.926 11.790 1.00 0.00 C ATOM 81 O ILE A 5 41.107 4.771 12.106 1.00 0.00 O ATOM 82 CB ILE A 5 43.816 6.061 12.182 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.442 6.424 13.632 1.00 0.00 C ATOM 84 CG2 ILE A 5 45.053 6.868 11.772 1.00 0.00 C ATOM 85 CD1 ILE A 5 42.996 7.885 13.726 1.00 0.00 C ATOM 0 H ILE A 5 42.924 8.416 11.684 1.00 0.00 H new ATOM 0 HA ILE A 5 42.846 5.805 10.282 1.00 0.00 H new ATOM 0 HB ILE A 5 44.021 4.991 12.139 1.00 0.00 H new ATOM 0 HG12 ILE A 5 42.642 5.771 13.981 1.00 0.00 H new ATOM 0 HG13 ILE A 5 44.298 6.257 14.286 1.00 0.00 H new ATOM 0 HG21 ILE A 5 45.870 6.658 12.463 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.351 6.589 10.762 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.819 7.932 11.800 1.00 0.00 H new ATOM 0 HD11 ILE A 5 42.736 8.121 14.758 1.00 0.00 H new ATOM 0 HD12 ILE A 5 43.807 8.535 13.399 1.00 0.00 H new ATOM 0 HD13 ILE A 5 42.126 8.042 13.088 1.00 0.00 H new ATOM 97 N ILE A 6 40.395 6.850 11.938 1.00 0.00 N ATOM 98 CA ILE A 6 39.059 6.499 12.503 1.00 0.00 C ATOM 99 C ILE A 6 38.108 6.137 11.356 1.00 0.00 C ATOM 100 O ILE A 6 37.667 5.016 11.240 1.00 0.00 O ATOM 101 CB ILE A 6 38.507 7.698 13.309 1.00 0.00 C ATOM 102 CG1 ILE A 6 39.058 9.013 12.734 1.00 0.00 C ATOM 103 CG2 ILE A 6 38.935 7.575 14.777 1.00 0.00 C ATOM 104 CD1 ILE A 6 38.183 10.180 13.189 1.00 0.00 C ATOM 0 H ILE A 6 40.515 7.832 11.691 1.00 0.00 H new ATOM 0 HA ILE A 6 39.150 5.643 13.172 1.00 0.00 H new ATOM 0 HB ILE A 6 37.419 7.698 13.241 1.00 0.00 H new ATOM 0 HG12 ILE A 6 40.085 9.165 13.066 1.00 0.00 H new ATOM 0 HG13 ILE A 6 39.079 8.965 11.645 1.00 0.00 H new ATOM 0 HG21 ILE A 6 38.544 8.421 15.342 1.00 0.00 H new ATOM 0 HG22 ILE A 6 38.542 6.648 15.194 1.00 0.00 H new ATOM 0 HG23 ILE A 6 40.023 7.568 14.839 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.576 11.111 12.780 1.00 0.00 H new ATOM 0 HD12 ILE A 6 37.163 10.030 12.835 1.00 0.00 H new ATOM 0 HD13 ILE A 6 38.185 10.233 14.278 1.00 0.00 H new ATOM 116 N GLY A 7 37.802 7.062 10.497 1.00 0.00 N ATOM 117 CA GLY A 7 36.892 6.746 9.361 1.00 0.00 C ATOM 118 C GLY A 7 37.505 5.634 8.517 1.00 0.00 C ATOM 119 O GLY A 7 36.960 5.219 7.514 1.00 0.00 O ATOM 0 H GLY A 7 38.141 8.024 10.529 1.00 0.00 H new ATOM 0 HA2 GLY A 7 35.917 6.437 9.737 1.00 0.00 H new ATOM 0 HA3 GLY A 7 36.732 7.635 8.751 1.00 0.00 H new ATOM 123 N GLY A 8 38.637 5.144 8.930 1.00 0.00 N ATOM 124 CA GLY A 8 39.316 4.045 8.180 1.00 0.00 C ATOM 125 C GLY A 8 38.987 2.717 8.860 1.00 0.00 C ATOM 126 O GLY A 8 38.833 1.695 8.223 1.00 0.00 O ATOM 0 H GLY A 8 39.130 5.459 9.765 1.00 0.00 H new ATOM 0 HA2 GLY A 8 38.982 4.032 7.143 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.394 4.206 8.166 1.00 0.00 H new ATOM 130 N LEU A 9 38.866 2.744 10.160 1.00 0.00 N ATOM 131 CA LEU A 9 38.532 1.520 10.941 1.00 0.00 C ATOM 132 C LEU A 9 37.212 1.800 11.661 1.00 0.00 C ATOM 133 O LEU A 9 36.302 0.996 11.664 1.00 0.00 O ATOM 134 CB LEU A 9 39.669 1.270 11.947 1.00 0.00 C ATOM 135 CG LEU A 9 39.220 0.324 13.063 1.00 0.00 C ATOM 136 CD1 LEU A 9 38.699 -0.981 12.459 1.00 0.00 C ATOM 137 CD2 LEU A 9 40.415 0.018 13.971 1.00 0.00 C ATOM 0 H LEU A 9 38.988 3.584 10.726 1.00 0.00 H new ATOM 0 HA LEU A 9 38.427 0.637 10.311 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.529 0.845 11.430 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.992 2.218 12.378 1.00 0.00 H new ATOM 0 HG LEU A 9 38.425 0.796 13.640 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.381 -1.650 13.258 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.853 -0.767 11.806 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.492 -1.457 11.881 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.103 -0.656 14.769 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.205 -0.454 13.386 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.789 0.945 14.405 1.00 0.00 H new ATOM 149 N PHE A 10 37.106 2.957 12.253 1.00 0.00 N ATOM 150 CA PHE A 10 35.861 3.344 12.963 1.00 0.00 C ATOM 151 C PHE A 10 34.642 2.972 12.114 1.00 0.00 C ATOM 152 O PHE A 10 33.594 2.640 12.628 1.00 0.00 O ATOM 153 CB PHE A 10 35.894 4.858 13.187 1.00 0.00 C ATOM 154 CG PHE A 10 34.950 5.232 14.301 1.00 0.00 C ATOM 155 CD1 PHE A 10 33.688 5.751 14.003 1.00 0.00 C ATOM 156 CD2 PHE A 10 35.343 5.059 15.633 1.00 0.00 C ATOM 157 CE1 PHE A 10 32.812 6.099 15.039 1.00 0.00 C ATOM 158 CE2 PHE A 10 34.468 5.406 16.670 1.00 0.00 C ATOM 159 CZ PHE A 10 33.203 5.926 16.373 1.00 0.00 C ATOM 0 H PHE A 10 37.844 3.661 12.273 1.00 0.00 H new ATOM 0 HA PHE A 10 35.792 2.821 13.917 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.907 5.176 13.435 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.612 5.376 12.270 1.00 0.00 H new ATOM 0 HD1 PHE A 10 33.388 5.884 12.974 1.00 0.00 H new ATOM 0 HD2 PHE A 10 36.320 4.658 15.861 1.00 0.00 H new ATOM 0 HE1 PHE A 10 31.836 6.500 14.810 1.00 0.00 H new ATOM 0 HE2 PHE A 10 34.769 5.272 17.698 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.528 6.194 17.172 1.00 0.00 H new ATOM 169 N SER A 11 34.774 3.019 10.818 1.00 0.00 N ATOM 170 CA SER A 11 33.620 2.662 9.948 1.00 0.00 C ATOM 171 C SER A 11 33.204 1.228 10.258 1.00 0.00 C ATOM 172 O SER A 11 32.035 0.919 10.368 1.00 0.00 O ATOM 173 CB SER A 11 34.027 2.774 8.478 1.00 0.00 C ATOM 174 OG SER A 11 35.088 1.866 8.215 1.00 0.00 O ATOM 0 H SER A 11 35.626 3.288 10.326 1.00 0.00 H new ATOM 0 HA SER A 11 32.788 3.341 10.136 1.00 0.00 H new ATOM 0 HB2 SER A 11 33.175 2.552 7.835 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.341 3.793 8.252 1.00 0.00 H new ATOM 0 HG SER A 11 35.351 1.934 7.273 1.00 0.00 H new ATOM 180 N ALA A 12 34.158 0.352 10.430 1.00 0.00 N ATOM 181 CA ALA A 12 33.820 -1.058 10.768 1.00 0.00 C ATOM 182 C ALA A 12 33.705 -1.161 12.277 1.00 0.00 C ATOM 183 O ALA A 12 32.915 -1.916 12.799 1.00 0.00 O ATOM 184 CB ALA A 12 34.921 -1.999 10.287 1.00 0.00 C ATOM 0 H ALA A 12 35.155 0.553 10.351 1.00 0.00 H new ATOM 0 HA ALA A 12 32.885 -1.339 10.283 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.659 -3.026 10.542 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.030 -1.910 9.206 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.862 -1.735 10.769 1.00 0.00 H new ATOM 190 N GLY A 13 34.479 -0.389 12.990 1.00 0.00 N ATOM 191 CA GLY A 13 34.394 -0.430 14.473 1.00 0.00 C ATOM 192 C GLY A 13 32.926 -0.314 14.871 1.00 0.00 C ATOM 193 O GLY A 13 32.443 -1.036 15.716 1.00 0.00 O ATOM 0 H GLY A 13 35.163 0.265 12.610 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.818 -1.360 14.852 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.971 0.385 14.909 1.00 0.00 H new ATOM 197 N LYS A 14 32.210 0.574 14.233 1.00 0.00 N ATOM 198 CA LYS A 14 30.761 0.734 14.544 1.00 0.00 C ATOM 199 C LYS A 14 30.063 -0.607 14.309 1.00 0.00 C ATOM 200 O LYS A 14 29.302 -1.081 15.128 1.00 0.00 O ATOM 201 CB LYS A 14 30.154 1.792 13.619 1.00 0.00 C ATOM 202 CG LYS A 14 30.548 3.187 14.108 1.00 0.00 C ATOM 203 CD LYS A 14 30.293 4.204 12.996 1.00 0.00 C ATOM 204 CE LYS A 14 28.828 4.126 12.554 1.00 0.00 C ATOM 205 NZ LYS A 14 27.953 3.969 13.750 1.00 0.00 N ATOM 0 H LYS A 14 32.568 1.196 13.508 1.00 0.00 H new ATOM 0 HA LYS A 14 30.633 1.048 15.580 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.504 1.641 12.598 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.068 1.695 13.601 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.972 3.450 14.995 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.600 3.201 14.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.524 5.209 13.349 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.950 4.005 12.149 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.554 5.028 12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.687 3.285 11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.022 4.391 13.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 27.837 2.958 13.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.388 4.448 14.564 1.00 0.00 H new ATOM 219 N ALA A 15 30.332 -1.221 13.190 1.00 0.00 N ATOM 220 CA ALA A 15 29.706 -2.535 12.878 1.00 0.00 C ATOM 221 C ALA A 15 30.067 -3.537 13.959 1.00 0.00 C ATOM 222 O ALA A 15 29.257 -4.349 14.358 1.00 0.00 O ATOM 223 CB ALA A 15 30.241 -3.062 11.554 1.00 0.00 C ATOM 0 H ALA A 15 30.964 -0.865 12.473 1.00 0.00 H new ATOM 0 HA ALA A 15 28.626 -2.403 12.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.779 -4.024 11.332 1.00 0.00 H new ATOM 0 HB2 ALA A 15 30.006 -2.354 10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.322 -3.186 11.622 1.00 0.00 H new ATOM 229 N ILE A 16 31.274 -3.494 14.453 1.00 0.00 N ATOM 230 CA ILE A 16 31.635 -4.465 15.514 1.00 0.00 C ATOM 231 C ILE A 16 30.984 -3.968 16.797 1.00 0.00 C ATOM 232 O ILE A 16 30.609 -4.734 17.668 1.00 0.00 O ATOM 233 CB ILE A 16 33.166 -4.531 15.687 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.798 -5.339 14.538 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.510 -5.209 17.022 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.907 -4.475 13.280 1.00 0.00 C ATOM 0 H ILE A 16 32.008 -2.843 14.174 1.00 0.00 H new ATOM 0 HA ILE A 16 31.292 -5.467 15.258 1.00 0.00 H new ATOM 0 HB ILE A 16 33.561 -3.515 15.675 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.787 -5.691 14.833 1.00 0.00 H new ATOM 0 HG13 ILE A 16 33.194 -6.222 14.330 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.593 -5.253 17.139 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.079 -4.636 17.843 1.00 0.00 H new ATOM 0 HG23 ILE A 16 33.102 -6.220 17.032 1.00 0.00 H new ATOM 0 HD11 ILE A 16 34.355 -5.058 12.476 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.913 -4.145 12.978 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.530 -3.606 13.489 1.00 0.00 H new ATOM 248 N HIS A 17 30.811 -2.682 16.900 1.00 0.00 N ATOM 249 CA HIS A 17 30.150 -2.129 18.106 1.00 0.00 C ATOM 250 C HIS A 17 28.662 -2.487 18.015 1.00 0.00 C ATOM 251 O HIS A 17 27.914 -2.340 18.959 1.00 0.00 O ATOM 252 CB HIS A 17 30.370 -0.596 18.175 1.00 0.00 C ATOM 253 CG HIS A 17 29.068 0.149 18.032 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.606 0.619 16.812 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.112 0.485 18.952 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.420 1.209 17.028 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.073 1.156 18.316 1.00 0.00 N ATOM 0 H HIS A 17 31.098 -1.994 16.203 1.00 0.00 H new ATOM 0 HA HIS A 17 30.572 -2.550 19.019 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.838 -0.336 19.124 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.056 -0.289 17.386 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.081 0.532 15.914 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.157 0.263 20.008 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.821 1.669 16.256 1.00 0.00 H new ATOM 266 N ARG A 18 28.238 -2.966 16.878 1.00 0.00 N ATOM 267 CA ARG A 18 26.811 -3.358 16.712 1.00 0.00 C ATOM 268 C ARG A 18 26.691 -4.844 17.006 1.00 0.00 C ATOM 269 O ARG A 18 25.653 -5.331 17.401 1.00 0.00 O ATOM 270 CB ARG A 18 26.355 -3.059 15.289 1.00 0.00 C ATOM 271 CG ARG A 18 26.109 -1.556 15.162 1.00 0.00 C ATOM 272 CD ARG A 18 25.821 -1.189 13.706 1.00 0.00 C ATOM 273 NE ARG A 18 24.994 -2.255 13.078 1.00 0.00 N ATOM 274 CZ ARG A 18 24.593 -2.125 11.843 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.879 -3.065 11.286 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.904 -1.054 11.166 1.00 0.00 N ATOM 0 H ARG A 18 28.822 -3.103 16.053 1.00 0.00 H new ATOM 0 HA ARG A 18 26.179 -2.793 17.397 1.00 0.00 H new ATOM 0 HB2 ARG A 18 27.112 -3.380 14.574 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.444 -3.612 15.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.269 -1.263 15.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.980 -1.006 15.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.299 -0.233 13.657 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.756 -1.070 13.158 1.00 0.00 H new ATOM 0 HE ARG A 18 24.741 -3.086 13.612 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.634 -3.901 11.816 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.566 -2.963 10.321 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.460 -0.319 11.602 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.591 -0.952 10.201 1.00 0.00 H new ATOM 290 N LEU A 19 27.763 -5.559 16.847 1.00 0.00 N ATOM 291 CA LEU A 19 27.735 -7.007 17.153 1.00 0.00 C ATOM 292 C LEU A 19 27.504 -7.138 18.663 1.00 0.00 C ATOM 293 O LEU A 19 26.768 -7.986 19.128 1.00 0.00 O ATOM 294 CB LEU A 19 29.085 -7.625 16.714 1.00 0.00 C ATOM 295 CG LEU A 19 29.482 -8.844 17.567 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.442 -9.960 17.419 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.838 -9.362 17.082 1.00 0.00 C ATOM 0 H LEU A 19 28.659 -5.201 16.517 1.00 0.00 H new ATOM 0 HA LEU A 19 26.942 -7.536 16.623 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.021 -7.923 15.668 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.866 -6.868 16.782 1.00 0.00 H new ATOM 0 HG LEU A 19 29.537 -8.546 18.614 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.736 -10.815 18.028 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.469 -9.597 17.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.380 -10.263 16.374 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.132 -10.226 17.678 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.763 -9.652 16.034 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.587 -8.577 17.188 1.00 0.00 H new ATOM 309 N ILE A 20 28.122 -6.279 19.427 1.00 0.00 N ATOM 310 CA ILE A 20 27.935 -6.328 20.914 1.00 0.00 C ATOM 311 C ILE A 20 26.497 -5.909 21.221 1.00 0.00 C ATOM 312 O ILE A 20 25.786 -6.570 21.952 1.00 0.00 O ATOM 313 CB ILE A 20 28.975 -5.389 21.621 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.292 -4.353 22.548 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.766 -4.637 20.558 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.346 -3.494 23.249 1.00 0.00 C ATOM 0 H ILE A 20 28.747 -5.546 19.092 1.00 0.00 H new ATOM 0 HA ILE A 20 28.106 -7.336 21.293 1.00 0.00 H new ATOM 0 HB ILE A 20 29.624 -6.016 22.232 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.624 -3.718 21.966 1.00 0.00 H new ATOM 0 HG13 ILE A 20 27.679 -4.866 23.289 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.491 -3.982 21.040 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.289 -5.350 19.921 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.085 -4.040 19.952 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.853 -2.770 23.897 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.997 -4.132 23.847 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.941 -2.967 22.503 1.00 0.00 H new ATOM 328 N ARG A 21 26.069 -4.812 20.668 1.00 0.00 N ATOM 329 CA ARG A 21 24.685 -4.350 20.930 1.00 0.00 C ATOM 330 C ARG A 21 23.727 -5.470 20.554 1.00 0.00 C ATOM 331 O ARG A 21 22.768 -5.749 21.245 1.00 0.00 O ATOM 332 CB ARG A 21 24.389 -3.108 20.097 1.00 0.00 C ATOM 333 CG ARG A 21 25.251 -1.957 20.606 1.00 0.00 C ATOM 334 CD ARG A 21 25.116 -0.765 19.665 1.00 0.00 C ATOM 335 NE ARG A 21 23.673 -0.498 19.404 1.00 0.00 N ATOM 336 CZ ARG A 21 23.324 0.442 18.568 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.060 0.667 18.330 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.238 1.158 17.972 1.00 0.00 N ATOM 0 H ARG A 21 26.618 -4.217 20.047 1.00 0.00 H new ATOM 0 HA ARG A 21 24.566 -4.097 21.983 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.599 -3.300 19.045 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.333 -2.849 20.169 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.943 -1.676 21.613 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.294 -2.269 20.667 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.586 0.115 20.106 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.635 -0.967 18.728 1.00 0.00 H new ATOM 0 HE ARG A 21 22.958 -1.050 19.879 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.346 0.108 18.797 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.787 1.401 17.677 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.225 0.983 18.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.965 1.892 17.319 1.00 0.00 H new ATOM 352 N ARG A 22 24.000 -6.130 19.469 1.00 0.00 N ATOM 353 CA ARG A 22 23.128 -7.257 19.050 1.00 0.00 C ATOM 354 C ARG A 22 23.353 -8.414 20.021 1.00 0.00 C ATOM 355 O ARG A 22 22.595 -9.362 20.067 1.00 0.00 O ATOM 356 CB ARG A 22 23.495 -7.696 17.631 1.00 0.00 C ATOM 357 CG ARG A 22 23.002 -6.647 16.632 1.00 0.00 C ATOM 358 CD ARG A 22 23.662 -6.883 15.276 1.00 0.00 C ATOM 359 NE ARG A 22 23.219 -8.198 14.731 1.00 0.00 N ATOM 360 CZ ARG A 22 23.819 -8.711 13.692 1.00 0.00 C ATOM 361 NH1 ARG A 22 23.428 -9.861 13.216 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.811 -8.075 13.129 1.00 0.00 N ATOM 0 H ARG A 22 24.790 -5.938 18.853 1.00 0.00 H new ATOM 0 HA ARG A 22 22.082 -6.950 19.060 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.575 -7.818 17.544 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.046 -8.664 17.410 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.918 -6.703 16.535 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.238 -5.646 16.994 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.396 -6.083 14.586 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.747 -6.867 15.380 1.00 0.00 H new ATOM 0 HE ARG A 22 22.446 -8.697 15.171 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.654 -10.358 13.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.896 -10.263 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.118 -7.176 13.501 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.279 -8.477 12.317 1.00 0.00 H new ATOM 376 N ARG A 23 24.405 -8.335 20.801 1.00 0.00 N ATOM 377 CA ARG A 23 24.712 -9.417 21.785 1.00 0.00 C ATOM 378 C ARG A 23 24.335 -8.965 23.199 1.00 0.00 C ATOM 379 O ARG A 23 24.919 -9.405 24.166 1.00 0.00 O ATOM 380 CB ARG A 23 26.215 -9.733 21.747 1.00 0.00 C ATOM 381 CG ARG A 23 26.478 -11.121 22.376 1.00 0.00 C ATOM 382 CD ARG A 23 26.434 -12.205 21.291 1.00 0.00 C ATOM 383 NE ARG A 23 26.217 -13.532 21.928 1.00 0.00 N ATOM 384 CZ ARG A 23 25.817 -14.545 21.207 1.00 0.00 C ATOM 385 NH1 ARG A 23 25.618 -15.705 21.769 1.00 0.00 N ATOM 386 NH2 ARG A 23 25.622 -14.398 19.925 1.00 0.00 N ATOM 0 H ARG A 23 25.068 -7.560 20.796 1.00 0.00 H new ATOM 0 HA ARG A 23 24.137 -10.305 21.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.573 -9.717 20.717 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.770 -8.967 22.289 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.450 -11.128 22.869 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.731 -11.330 23.141 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.633 -11.994 20.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.366 -12.208 20.726 1.00 0.00 H new ATOM 0 HE ARG A 23 26.381 -13.651 22.928 1.00 0.00 H new ATOM 0 HH11 ARG A 23 25.775 -15.820 22.770 1.00 0.00 H new ATOM 0 HH12 ARG A 23 25.306 -16.497 21.207 1.00 0.00 H new ATOM 0 HH21 ARG A 23 25.782 -13.492 19.485 1.00 0.00 H new ATOM 0 HH22 ARG A 23 25.310 -15.190 19.363 1.00 0.00 H new ATOM 400 N ARG A 24 23.369 -8.098 23.336 1.00 0.00 N ATOM 401 CA ARG A 24 22.976 -7.651 24.702 1.00 0.00 C ATOM 402 C ARG A 24 22.535 -8.883 25.498 1.00 0.00 C ATOM 403 O ARG A 24 21.363 -9.183 25.604 1.00 0.00 O ATOM 404 CB ARG A 24 21.819 -6.640 24.605 1.00 0.00 C ATOM 405 CG ARG A 24 22.377 -5.227 24.398 1.00 0.00 C ATOM 406 CD ARG A 24 21.223 -4.237 24.224 1.00 0.00 C ATOM 407 NE ARG A 24 20.671 -4.350 22.844 1.00 0.00 N ATOM 408 CZ ARG A 24 19.514 -3.816 22.559 1.00 0.00 C ATOM 409 NH1 ARG A 24 19.030 -3.910 21.350 1.00 0.00 N ATOM 410 NH2 ARG A 24 18.839 -3.188 23.482 1.00 0.00 N ATOM 0 H ARG A 24 22.840 -7.683 22.569 1.00 0.00 H new ATOM 0 HA ARG A 24 23.816 -7.166 25.200 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.161 -6.905 23.778 1.00 0.00 H new ATOM 0 HB3 ARG A 24 21.218 -6.674 25.514 1.00 0.00 H new ATOM 0 HG2 ARG A 24 22.990 -4.939 25.252 1.00 0.00 H new ATOM 0 HG3 ARG A 24 23.023 -5.206 23.520 1.00 0.00 H new ATOM 0 HD2 ARG A 24 20.442 -4.441 24.957 1.00 0.00 H new ATOM 0 HD3 ARG A 24 21.572 -3.220 24.405 1.00 0.00 H new ATOM 0 HE ARG A 24 21.197 -4.844 22.123 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.556 -4.401 20.627 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.126 -3.492 21.129 1.00 0.00 H new ATOM 0 HH21 ARG A 24 19.215 -3.114 24.427 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.935 -2.771 23.258 1.00 0.00 H new ATOM 424 N ARG A 25 23.475 -9.606 26.041 1.00 0.00 N ATOM 425 CA ARG A 25 23.129 -10.828 26.813 1.00 0.00 C ATOM 426 C ARG A 25 22.221 -10.455 27.987 1.00 0.00 C ATOM 427 O ARG A 25 22.646 -9.662 28.810 1.00 0.00 O ATOM 428 CB ARG A 25 24.412 -11.473 27.343 1.00 0.00 C ATOM 429 CG ARG A 25 25.232 -12.018 26.171 1.00 0.00 C ATOM 430 CD ARG A 25 26.411 -12.832 26.706 1.00 0.00 C ATOM 431 NE ARG A 25 26.996 -12.138 27.887 1.00 0.00 N ATOM 432 CZ ARG A 25 27.778 -11.107 27.716 1.00 0.00 C ATOM 433 NH1 ARG A 25 28.275 -10.488 28.751 1.00 0.00 N ATOM 434 NH2 ARG A 25 28.063 -10.699 26.510 1.00 0.00 N ATOM 435 OXT ARG A 25 21.116 -10.969 28.042 1.00 0.00 O ATOM 0 H ARG A 25 24.472 -9.400 25.982 1.00 0.00 H new ATOM 0 HA ARG A 25 22.607 -11.532 26.164 1.00 0.00 H new ATOM 0 HB2 ARG A 25 24.996 -10.741 27.900 1.00 0.00 H new ATOM 0 HB3 ARG A 25 24.167 -12.279 28.035 1.00 0.00 H new ATOM 0 HG2 ARG A 25 24.605 -12.642 25.534 1.00 0.00 H new ATOM 0 HG3 ARG A 25 25.595 -11.196 25.554 1.00 0.00 H new ATOM 0 HD2 ARG A 25 26.080 -13.832 26.985 1.00 0.00 H new ATOM 0 HD3 ARG A 25 27.167 -12.952 25.930 1.00 0.00 H new ATOM 0 HE ARG A 25 26.786 -12.468 28.829 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.052 -10.810 29.693 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.886 -9.682 28.618 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.675 -11.186 25.702 1.00 0.00 H new ATOM 0 HH22 ARG A 25 28.674 -9.893 26.375 1.00 0.00 H new TER 449 ARG A 25