USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ 146:sc= 0.0523 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.6! C(o=-12!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.451 4.618 -6.449 1.00 0.00 N ATOM 2 CA ARG A 1 -8.879 4.854 -6.335 1.00 0.00 C ATOM 3 C ARG A 1 -9.484 3.944 -5.264 1.00 0.00 C ATOM 4 O ARG A 1 -8.811 3.051 -4.751 1.00 0.00 O ATOM 5 CB ARG A 1 -9.588 4.600 -7.668 1.00 0.00 C ATOM 6 CG ARG A 1 -10.211 5.887 -8.211 1.00 0.00 C ATOM 7 CD ARG A 1 -11.500 5.591 -8.979 1.00 0.00 C ATOM 8 NE ARG A 1 -11.331 5.941 -10.407 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.346 6.185 -11.248 1.00 0.00 C ATOM 10 NH1 ARG A 1 -13.609 6.119 -10.806 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.098 6.495 -12.527 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.157 4.742 -7.439 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.938 5.295 -5.848 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.234 3.648 -6.142 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.020 5.897 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.877 4.202 -8.392 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.363 3.845 -7.534 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.423 6.568 -7.387 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.501 6.391 -8.866 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.756 4.536 -8.883 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.326 6.160 -8.552 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.381 6.000 -10.775 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -13.797 5.884 -9.831 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.383 6.304 -11.444 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.136 6.546 -12.862 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.871 6.680 -13.166 1.00 0.00 H new ATOM 22 N GLY A 2 -10.747 4.202 -4.957 1.00 0.00 N ATOM 23 CA GLY A 2 -11.450 3.419 -3.956 1.00 0.00 C ATOM 24 C GLY A 2 -12.173 4.325 -2.958 1.00 0.00 C ATOM 25 O GLY A 2 -12.010 5.543 -2.989 1.00 0.00 O ATOM 0 H GLY A 2 -11.302 4.943 -5.385 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.170 2.762 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.743 2.780 -3.427 1.00 0.00 H new ATOM 29 N LEU A 3 -12.958 3.696 -2.097 1.00 0.00 N ATOM 30 CA LEU A 3 -13.707 4.429 -1.090 1.00 0.00 C ATOM 31 C LEU A 3 -12.739 5.248 -0.235 1.00 0.00 C ATOM 32 O LEU A 3 -11.588 5.455 -0.620 1.00 0.00 O ATOM 33 CB LEU A 3 -14.590 3.480 -0.281 1.00 0.00 C ATOM 34 CG LEU A 3 -16.083 3.814 -0.247 1.00 0.00 C ATOM 35 CD1 LEU A 3 -16.314 5.231 0.283 1.00 0.00 C ATOM 36 CD2 LEU A 3 -16.723 3.604 -1.621 1.00 0.00 C ATOM 0 H LEU A 3 -13.092 2.685 -2.075 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.390 5.135 -1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.473 2.474 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.220 3.457 0.744 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.572 3.127 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.383 5.444 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.914 5.311 1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.810 5.948 -0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.784 3.848 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.237 4.251 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -16.605 2.563 -1.922 1.00 0.00 H new ATOM 47 N ARG A 4 -13.238 5.692 0.909 1.00 0.00 N ATOM 48 CA ARG A 4 -12.430 6.484 1.821 1.00 0.00 C ATOM 49 C ARG A 4 -13.158 6.663 3.154 1.00 0.00 C ATOM 50 O ARG A 4 -13.755 7.710 3.404 1.00 0.00 O ATOM 51 CB ARG A 4 -12.117 7.858 1.230 1.00 0.00 C ATOM 52 CG ARG A 4 -11.493 8.779 2.280 1.00 0.00 C ATOM 53 CD ARG A 4 -12.425 9.947 2.608 1.00 0.00 C ATOM 54 NE ARG A 4 -11.656 11.211 2.652 1.00 0.00 N ATOM 55 CZ ARG A 4 -12.186 12.402 2.961 1.00 0.00 C ATOM 56 NH1 ARG A 4 -13.489 12.499 3.257 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.411 13.497 2.976 1.00 0.00 N ATOM 0 H ARG A 4 -14.192 5.518 1.225 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.493 5.950 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -11.435 7.748 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -13.031 8.308 0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.282 8.212 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.540 9.161 1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -13.212 10.017 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.913 9.775 3.567 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.660 11.173 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -14.078 11.666 3.247 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.892 13.406 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.419 13.423 2.752 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.814 14.404 3.211 1.00 0.00 H new ATOM 68 N ARG A 5 -13.089 5.626 3.976 1.00 0.00 N ATOM 69 CA ARG A 5 -13.735 5.657 5.279 1.00 0.00 C ATOM 70 C ARG A 5 -13.327 4.433 6.100 1.00 0.00 C ATOM 71 O ARG A 5 -13.147 4.529 7.314 1.00 0.00 O ATOM 72 CB ARG A 5 -15.256 5.685 5.136 1.00 0.00 C ATOM 73 CG ARG A 5 -15.878 6.713 6.083 1.00 0.00 C ATOM 74 CD ARG A 5 -17.395 6.536 6.166 1.00 0.00 C ATOM 75 NE ARG A 5 -17.963 7.501 7.135 1.00 0.00 N ATOM 76 CZ ARG A 5 -19.170 7.371 7.703 1.00 0.00 C ATOM 77 NH1 ARG A 5 -19.943 6.318 7.405 1.00 0.00 N ATOM 78 NH2 ARG A 5 -19.606 8.296 8.571 1.00 0.00 N ATOM 0 H ARG A 5 -12.596 4.758 3.766 1.00 0.00 H new ATOM 0 HA ARG A 5 -13.414 6.564 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.524 5.925 4.107 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.663 4.696 5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.441 6.608 7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.644 7.720 5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -17.842 6.688 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -17.635 5.517 6.471 1.00 0.00 H new ATOM 0 HE ARG A 5 -17.401 8.315 7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -19.613 5.614 6.745 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -20.861 6.221 7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.019 9.098 8.799 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -20.525 8.197 9.003 1.00 0.00 H new ATOM 89 N LEU A 6 -13.194 3.311 5.408 1.00 0.00 N ATOM 90 CA LEU A 6 -12.812 2.070 6.061 1.00 0.00 C ATOM 91 C LEU A 6 -11.365 2.178 6.544 1.00 0.00 C ATOM 92 O LEU A 6 -10.881 1.308 7.265 1.00 0.00 O ATOM 93 CB LEU A 6 -13.063 0.879 5.134 1.00 0.00 C ATOM 94 CG LEU A 6 -14.529 0.560 4.833 1.00 0.00 C ATOM 95 CD1 LEU A 6 -14.673 -0.136 3.479 1.00 0.00 C ATOM 96 CD2 LEU A 6 -15.157 -0.255 5.966 1.00 0.00 C ATOM 0 H LEU A 6 -13.344 3.235 4.402 1.00 0.00 H new ATOM 0 HA LEU A 6 -13.430 1.896 6.942 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.551 1.065 4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.603 -0.004 5.577 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.076 1.500 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -15.725 -0.351 3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.289 0.514 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.108 -1.068 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -16.199 -0.468 5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.613 -1.192 6.085 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -15.107 0.314 6.894 1.00 0.00 H new ATOM 107 N GLY A 7 -10.714 3.254 6.129 1.00 0.00 N ATOM 108 CA GLY A 7 -9.332 3.488 6.511 1.00 0.00 C ATOM 109 C GLY A 7 -8.387 2.562 5.741 1.00 0.00 C ATOM 110 O GLY A 7 -7.459 3.029 5.080 1.00 0.00 O ATOM 0 H GLY A 7 -11.119 3.975 5.531 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.068 4.527 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.214 3.325 7.582 1.00 0.00 H new ATOM 114 N ARG A 8 -8.655 1.271 5.852 1.00 0.00 N ATOM 115 CA ARG A 8 -7.840 0.277 5.177 1.00 0.00 C ATOM 116 C ARG A 8 -8.351 0.052 3.752 1.00 0.00 C ATOM 117 O ARG A 8 -8.498 -1.088 3.313 1.00 0.00 O ATOM 118 CB ARG A 8 -7.854 -1.054 5.932 1.00 0.00 C ATOM 119 CG ARG A 8 -7.465 -0.857 7.398 1.00 0.00 C ATOM 120 CD ARG A 8 -7.606 -2.161 8.184 1.00 0.00 C ATOM 121 NE ARG A 8 -8.114 -1.880 9.545 1.00 0.00 N ATOM 122 CZ ARG A 8 -8.416 -2.827 10.445 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.263 -4.121 10.132 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.870 -2.479 11.655 1.00 0.00 N ATOM 0 H ARG A 8 -9.426 0.889 6.400 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.817 0.653 5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.847 -1.500 5.872 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.163 -1.752 5.459 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.437 -0.501 7.460 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.096 -0.089 7.845 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.287 -2.836 7.665 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.641 -2.665 8.244 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.243 -0.905 9.816 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.917 -4.385 9.210 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.493 -4.842 10.816 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.986 -1.494 11.892 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.100 -3.199 12.340 1.00 0.00 H new ATOM 135 N LYS A 9 -8.609 1.157 3.068 1.00 0.00 N ATOM 136 CA LYS A 9 -9.099 1.095 1.702 1.00 0.00 C ATOM 137 C LYS A 9 -8.185 1.923 0.798 1.00 0.00 C ATOM 138 O LYS A 9 -7.837 1.492 -0.302 1.00 0.00 O ATOM 139 CB LYS A 9 -10.570 1.517 1.642 1.00 0.00 C ATOM 140 CG LYS A 9 -11.124 1.370 0.225 1.00 0.00 C ATOM 141 CD LYS A 9 -12.434 0.581 0.227 1.00 0.00 C ATOM 142 CE LYS A 9 -12.625 -0.170 -1.094 1.00 0.00 C ATOM 143 NZ LYS A 9 -13.870 -0.968 -1.061 1.00 0.00 N ATOM 0 H LYS A 9 -8.488 2.101 3.435 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.069 0.070 1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.155 0.907 2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.669 2.552 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.290 2.356 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.392 0.864 -0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.435 -0.127 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.271 1.260 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.663 0.540 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.772 -0.824 -1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.984 -1.471 -1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.820 -1.658 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.683 -0.337 -0.911 1.00 0.00 H new ATOM 153 N ILE A 10 -7.819 3.096 1.294 1.00 0.00 N ATOM 154 CA ILE A 10 -6.950 3.988 0.542 1.00 0.00 C ATOM 155 C ILE A 10 -5.773 3.191 -0.022 1.00 0.00 C ATOM 156 O ILE A 10 -5.488 3.261 -1.215 1.00 0.00 O ATOM 157 CB ILE A 10 -6.530 5.178 1.409 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.751 5.906 1.973 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.611 6.121 0.631 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.363 6.793 3.157 1.00 0.00 C ATOM 0 H ILE A 10 -8.107 3.450 2.206 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.482 4.413 -0.309 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.962 4.799 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.208 6.515 1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.499 5.178 2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.326 6.959 1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.717 5.582 0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.135 6.496 -0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.250 7.299 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.928 6.178 3.945 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.634 7.535 2.832 1.00 0.00 H new ATOM 171 N ALA A 11 -5.122 2.451 0.864 1.00 0.00 N ATOM 172 CA ALA A 11 -3.982 1.642 0.469 1.00 0.00 C ATOM 173 C ALA A 11 -3.670 0.634 1.576 1.00 0.00 C ATOM 174 O ALA A 11 -4.310 0.641 2.627 1.00 0.00 O ATOM 175 CB ALA A 11 -2.793 2.552 0.157 1.00 0.00 C ATOM 0 H ALA A 11 -5.363 2.395 1.854 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.207 1.078 -0.436 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.938 1.945 -0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.056 3.229 -0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.536 3.132 1.043 1.00 0.00 H new ATOM 181 N HIS A 12 -2.686 -0.211 1.303 1.00 0.00 N ATOM 182 CA HIS A 12 -2.281 -1.224 2.263 1.00 0.00 C ATOM 183 C HIS A 12 -0.778 -1.479 2.135 1.00 0.00 C ATOM 184 O HIS A 12 -0.078 -1.594 3.141 1.00 0.00 O ATOM 185 CB HIS A 12 -3.114 -2.496 2.096 1.00 0.00 C ATOM 186 CG HIS A 12 -2.481 -3.530 1.198 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.183 -3.424 0.730 1.00 0.00 N ATOM 188 CD2 HIS A 12 -2.979 -4.695 0.690 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.923 -4.481 -0.026 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.038 -5.267 -0.050 1.00 0.00 N ATOM 0 H HIS A 12 -2.157 -0.215 0.431 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.470 -0.867 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.285 -2.938 3.078 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.091 -2.228 1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.971 -5.085 0.861 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.008 -4.685 -0.534 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.133 -6.149 -0.554 1.00 0.00 H new ATOM 197 N GLY A 13 -0.326 -1.561 0.893 1.00 0.00 N ATOM 198 CA GLY A 13 1.081 -1.799 0.623 1.00 0.00 C ATOM 199 C GLY A 13 1.890 -0.507 0.747 1.00 0.00 C ATOM 200 O GLY A 13 3.115 -0.548 0.863 1.00 0.00 O ATOM 0 H GLY A 13 -0.910 -1.467 0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.468 -2.543 1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.198 -2.210 -0.380 1.00 0.00 H new ATOM 204 N VAL A 14 1.175 0.606 0.718 1.00 0.00 N ATOM 205 CA VAL A 14 1.812 1.908 0.827 1.00 0.00 C ATOM 206 C VAL A 14 2.433 2.053 2.217 1.00 0.00 C ATOM 207 O VAL A 14 3.455 2.718 2.379 1.00 0.00 O ATOM 208 CB VAL A 14 0.804 3.012 0.504 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.073 3.327 1.718 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.513 4.270 -0.002 1.00 0.00 C ATOM 0 H VAL A 14 0.160 0.635 0.621 1.00 0.00 H new ATOM 0 HA VAL A 14 2.619 2.000 0.100 1.00 0.00 H new ATOM 0 HB VAL A 14 0.154 2.650 -0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.781 4.115 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.619 2.432 2.014 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.555 3.659 2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.774 5.040 -0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.197 4.635 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.073 4.033 -0.906 1.00 0.00 H new ATOM 220 N LYS A 15 1.790 1.420 3.186 1.00 0.00 N ATOM 221 CA LYS A 15 2.265 1.469 4.558 1.00 0.00 C ATOM 222 C LYS A 15 3.660 0.843 4.633 1.00 0.00 C ATOM 223 O LYS A 15 4.437 1.155 5.534 1.00 0.00 O ATOM 224 CB LYS A 15 1.251 0.822 5.503 1.00 0.00 C ATOM 225 CG LYS A 15 0.946 1.736 6.691 1.00 0.00 C ATOM 226 CD LYS A 15 -0.136 1.129 7.586 1.00 0.00 C ATOM 227 CE LYS A 15 -0.959 2.223 8.271 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.090 1.944 9.717 1.00 0.00 N ATOM 0 H LYS A 15 0.943 0.869 3.048 1.00 0.00 H new ATOM 0 HA LYS A 15 2.359 2.503 4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.331 0.605 4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.641 -0.130 5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.854 1.899 7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.619 2.711 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.792 0.495 6.990 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.326 0.491 8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.481 3.192 8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.947 2.282 7.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.651 2.696 10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.566 1.029 9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.146 1.911 10.151 1.00 0.00 H new ATOM 238 N LYS A 16 3.933 -0.029 3.674 1.00 0.00 N ATOM 239 CA LYS A 16 5.221 -0.701 3.619 1.00 0.00 C ATOM 240 C LYS A 16 6.035 -0.141 2.451 1.00 0.00 C ATOM 241 O LYS A 16 7.242 0.058 2.569 1.00 0.00 O ATOM 242 CB LYS A 16 5.031 -2.217 3.567 1.00 0.00 C ATOM 243 CG LYS A 16 3.596 -2.579 3.173 1.00 0.00 C ATOM 244 CD LYS A 16 2.605 -2.130 4.249 1.00 0.00 C ATOM 245 CE LYS A 16 1.735 -3.300 4.711 1.00 0.00 C ATOM 246 NZ LYS A 16 0.964 -2.925 5.919 1.00 0.00 N ATOM 0 H LYS A 16 3.285 -0.286 2.929 1.00 0.00 H new ATOM 0 HA LYS A 16 5.792 -0.506 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.729 -2.650 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.265 -2.650 4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.346 -2.108 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.516 -3.656 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.148 -1.717 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.972 -1.334 3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.053 -3.592 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.362 -4.165 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.378 -3.730 6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.620 -2.669 6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.351 -2.113 5.702 1.00 0.00 H new ATOM 256 N TYR A 17 5.340 0.095 1.347 1.00 0.00 N ATOM 257 CA TYR A 17 5.984 0.627 0.158 1.00 0.00 C ATOM 258 C TYR A 17 6.146 2.145 0.254 1.00 0.00 C ATOM 259 O TYR A 17 7.211 2.681 -0.049 1.00 0.00 O ATOM 260 CB TYR A 17 5.048 0.300 -1.009 1.00 0.00 C ATOM 261 CG TYR A 17 5.295 -1.073 -1.637 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.587 -2.157 -0.834 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.227 -1.228 -3.007 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.818 -3.451 -1.424 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.458 -2.521 -3.597 1.00 0.00 C ATOM 266 CZ TYR A 17 5.743 -3.568 -2.778 1.00 0.00 C ATOM 267 OH TYR A 17 5.963 -4.789 -3.336 1.00 0.00 O ATOM 0 H TYR A 17 4.338 -0.072 1.251 1.00 0.00 H new ATOM 0 HA TYR A 17 6.977 0.195 0.034 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.017 0.348 -0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.160 1.065 -1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.642 -2.035 0.238 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.001 -0.380 -3.636 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.045 -4.308 -0.807 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.406 -2.656 -4.667 1.00 0.00 H new ATOM 0 HH TYR A 17 5.876 -4.724 -4.310 1.00 0.00 H new ATOM 276 N GLY A 18 5.072 2.797 0.678 1.00 0.00 N ATOM 277 CA GLY A 18 5.083 4.243 0.819 1.00 0.00 C ATOM 278 C GLY A 18 6.340 4.715 1.550 1.00 0.00 C ATOM 279 O GLY A 18 7.025 5.628 1.090 1.00 0.00 O ATOM 0 H GLY A 18 4.190 2.350 0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.035 4.708 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.197 4.565 1.367 1.00 0.00 H new ATOM 283 N PRO A 19 6.617 4.054 2.706 1.00 0.00 N ATOM 284 CA PRO A 19 7.781 4.395 3.504 1.00 0.00 C ATOM 285 C PRO A 19 9.063 3.868 2.857 1.00 0.00 C ATOM 286 O PRO A 19 10.109 4.513 2.929 1.00 0.00 O ATOM 287 CB PRO A 19 7.512 3.788 4.872 1.00 0.00 C ATOM 288 CG PRO A 19 6.432 2.739 4.657 1.00 0.00 C ATOM 289 CD PRO A 19 5.829 2.968 3.280 1.00 0.00 C ATOM 0 HA PRO A 19 7.936 5.471 3.584 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.416 3.339 5.285 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.182 4.549 5.579 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.854 1.736 4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.665 2.817 5.428 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.889 2.069 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.775 3.237 3.349 1.00 0.00 H new ATOM 294 N THR A 20 8.942 2.702 2.242 1.00 0.00 N ATOM 295 CA THR A 20 10.077 2.081 1.584 1.00 0.00 C ATOM 296 C THR A 20 10.129 2.489 0.110 1.00 0.00 C ATOM 297 O THR A 20 10.595 1.726 -0.734 1.00 0.00 O ATOM 298 CB THR A 20 9.975 0.568 1.791 1.00 0.00 C ATOM 299 OG1 THR A 20 11.331 0.133 1.851 1.00 0.00 O ATOM 300 CG2 THR A 20 9.408 -0.153 0.566 1.00 0.00 C ATOM 0 H THR A 20 8.073 2.170 2.186 1.00 0.00 H new ATOM 0 HA THR A 20 11.018 2.421 2.017 1.00 0.00 H new ATOM 0 HB THR A 20 9.347 0.362 2.658 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.358 -0.837 1.985 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.357 -1.223 0.765 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.408 0.225 0.352 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.055 0.025 -0.293 1.00 0.00 H new ATOM 308 N VAL A 21 9.643 3.694 -0.154 1.00 0.00 N ATOM 309 CA VAL A 21 9.628 4.214 -1.511 1.00 0.00 C ATOM 310 C VAL A 21 10.651 3.453 -2.355 1.00 0.00 C ATOM 311 O VAL A 21 11.833 3.797 -2.364 1.00 0.00 O ATOM 312 CB VAL A 21 9.871 5.726 -1.494 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.147 6.221 -0.073 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.012 6.107 -2.439 1.00 0.00 C ATOM 0 H VAL A 21 9.257 4.325 0.549 1.00 0.00 H new ATOM 0 HA VAL A 21 8.651 4.060 -1.969 1.00 0.00 H new ATOM 0 HB VAL A 21 8.964 6.216 -1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.316 7.298 -0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.290 5.998 0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.032 5.721 0.321 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.165 7.186 -2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.926 5.602 -2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.759 5.805 -3.455 1.00 0.00 H new ATOM 324 N LEU A 22 10.160 2.433 -3.045 1.00 0.00 N ATOM 325 CA LEU A 22 11.017 1.621 -3.891 1.00 0.00 C ATOM 326 C LEU A 22 10.289 1.311 -5.200 1.00 0.00 C ATOM 327 O LEU A 22 9.201 0.739 -5.187 1.00 0.00 O ATOM 328 CB LEU A 22 11.488 0.375 -3.139 1.00 0.00 C ATOM 329 CG LEU A 22 12.238 -0.668 -3.969 1.00 0.00 C ATOM 330 CD1 LEU A 22 13.745 -0.396 -3.962 1.00 0.00 C ATOM 331 CD2 LEU A 22 11.909 -2.085 -3.498 1.00 0.00 C ATOM 0 H LEU A 22 9.180 2.151 -3.035 1.00 0.00 H new ATOM 0 HA LEU A 22 11.923 2.168 -4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.135 0.692 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.618 -0.104 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 22 11.901 -0.587 -5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.254 -1.152 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.939 0.590 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.117 -0.432 -2.938 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.456 -2.806 -4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.198 -2.197 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.838 -2.263 -3.599 1.00 0.00 H new ATOM 342 N ARG A 23 10.919 1.702 -6.298 1.00 0.00 N ATOM 343 CA ARG A 23 10.343 1.472 -7.612 1.00 0.00 C ATOM 344 C ARG A 23 8.884 1.932 -7.641 1.00 0.00 C ATOM 345 O ARG A 23 8.138 1.581 -8.553 1.00 0.00 O ATOM 346 CB ARG A 23 10.412 -0.007 -7.993 1.00 0.00 C ATOM 347 CG ARG A 23 11.770 -0.354 -8.609 1.00 0.00 C ATOM 348 CD ARG A 23 11.734 -0.207 -10.132 1.00 0.00 C ATOM 349 NE ARG A 23 10.909 -1.283 -10.724 1.00 0.00 N ATOM 350 CZ ARG A 23 10.812 -1.517 -12.039 1.00 0.00 C ATOM 351 NH1 ARG A 23 11.488 -0.753 -12.909 1.00 0.00 N ATOM 352 NH2 ARG A 23 10.041 -2.517 -12.487 1.00 0.00 N ATOM 0 H ARG A 23 11.822 2.176 -6.305 1.00 0.00 H new ATOM 0 HA ARG A 23 10.923 2.048 -8.333 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.242 -0.622 -7.109 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.617 -0.241 -8.701 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.539 0.299 -8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.043 -1.376 -8.345 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.325 0.767 -10.402 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.746 -0.250 -10.534 1.00 0.00 H new ATOM 0 HE ARG A 23 10.381 -1.884 -10.091 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.077 0.007 -12.570 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.413 -0.932 -13.910 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.528 -3.100 -11.826 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.967 -2.695 -13.489 1.00 0.00 H new ATOM 363 N ILE A 24 8.522 2.710 -6.632 1.00 0.00 N ATOM 364 CA ILE A 24 7.167 3.222 -6.529 1.00 0.00 C ATOM 365 C ILE A 24 7.204 4.751 -6.477 1.00 0.00 C ATOM 366 O ILE A 24 6.539 5.419 -7.267 1.00 0.00 O ATOM 367 CB ILE A 24 6.441 2.584 -5.342 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.363 2.488 -4.125 1.00 0.00 C ATOM 369 CG2 ILE A 24 5.853 1.224 -5.726 1.00 0.00 C ATOM 370 CD1 ILE A 24 6.580 2.697 -2.827 1.00 0.00 C ATOM 0 H ILE A 24 9.145 2.998 -5.878 1.00 0.00 H new ATOM 0 HA ILE A 24 6.590 2.947 -7.412 1.00 0.00 H new ATOM 0 HB ILE A 24 5.607 3.228 -5.064 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.849 1.512 -4.108 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.152 3.236 -4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.343 0.792 -4.865 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.142 1.352 -6.542 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.655 0.558 -6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.258 2.624 -1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.116 3.683 -2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.807 1.933 -2.741 1.00 0.00 H new ATOM 381 N ILE A 25 7.990 5.260 -5.538 1.00 0.00 N ATOM 382 CA ILE A 25 8.123 6.695 -5.373 1.00 0.00 C ATOM 383 C ILE A 25 9.538 7.122 -5.772 1.00 0.00 C ATOM 384 O ILE A 25 9.729 8.199 -6.333 1.00 0.00 O ATOM 385 CB ILE A 25 7.733 7.110 -3.952 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.073 5.951 -3.205 1.00 0.00 C ATOM 387 CG2 ILE A 25 6.850 8.359 -3.968 1.00 0.00 C ATOM 388 CD1 ILE A 25 6.338 6.449 -1.959 1.00 0.00 C ATOM 0 H ILE A 25 8.540 4.703 -4.885 1.00 0.00 H new ATOM 0 HA ILE A 25 7.433 7.219 -6.034 1.00 0.00 H new ATOM 0 HB ILE A 25 8.643 7.367 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.372 5.440 -3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.830 5.221 -2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.587 8.632 -2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.391 9.181 -4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.941 8.155 -4.534 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.878 5.604 -1.446 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.046 6.938 -1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.566 7.160 -2.252 1.00 0.00 H new ATOM 399 N ARG A 26 10.490 6.253 -5.467 1.00 0.00 N ATOM 400 CA ARG A 26 11.882 6.527 -5.786 1.00 0.00 C ATOM 401 C ARG A 26 12.217 7.991 -5.493 1.00 0.00 C ATOM 402 O ARG A 26 13.220 8.511 -5.977 1.00 0.00 O ATOM 403 CB ARG A 26 12.178 6.228 -7.257 1.00 0.00 C ATOM 404 CG ARG A 26 11.009 5.490 -7.913 1.00 0.00 C ATOM 405 CD ARG A 26 11.511 4.452 -8.920 1.00 0.00 C ATOM 406 NE ARG A 26 10.364 3.832 -9.621 1.00 0.00 N ATOM 407 CZ ARG A 26 10.448 3.243 -10.822 1.00 0.00 C ATOM 408 NH1 ARG A 26 11.625 3.192 -11.462 1.00 0.00 N ATOM 409 NH2 ARG A 26 9.355 2.708 -11.383 1.00 0.00 N ATOM 0 H ARG A 26 10.326 5.360 -5.003 1.00 0.00 H new ATOM 0 HA ARG A 26 12.498 5.879 -5.163 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.369 7.160 -7.790 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.083 5.625 -7.334 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.409 4.998 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.359 6.206 -8.416 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.176 4.925 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.091 3.686 -8.406 1.00 0.00 H new ATOM 0 HE ARG A 26 9.454 3.854 -9.162 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.456 3.601 -11.035 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.690 2.744 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.460 2.749 -10.896 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.418 2.260 -12.297 1.00 0.00 H new ATOM 420 N ILE A 27 11.356 8.614 -4.702 1.00 0.00 N ATOM 421 CA ILE A 27 11.548 10.008 -4.338 1.00 0.00 C ATOM 422 C ILE A 27 11.643 10.125 -2.815 1.00 0.00 C ATOM 423 O ILE A 27 12.583 10.723 -2.293 1.00 0.00 O ATOM 424 CB ILE A 27 10.452 10.877 -4.954 1.00 0.00 C ATOM 425 CG1 ILE A 27 10.380 10.681 -6.470 1.00 0.00 C ATOM 426 CG2 ILE A 27 10.641 12.348 -4.577 1.00 0.00 C ATOM 427 CD1 ILE A 27 8.952 10.362 -6.915 1.00 0.00 C ATOM 0 H ILE A 27 10.524 8.180 -4.303 1.00 0.00 H new ATOM 0 HA ILE A 27 12.487 10.383 -4.746 1.00 0.00 H new ATOM 0 HB ILE A 27 9.495 10.558 -4.542 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.729 11.583 -6.974 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.047 9.872 -6.768 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.848 12.944 -5.028 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.602 12.454 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.608 12.696 -4.941 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.929 10.228 -7.996 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.615 9.447 -6.428 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.292 11.184 -6.638 1.00 0.00 H new ATOM 438 N ALA A 28 10.657 9.545 -2.146 1.00 0.00 N ATOM 439 CA ALA A 28 10.617 9.576 -0.694 1.00 0.00 C ATOM 440 C ALA A 28 10.261 10.990 -0.229 1.00 0.00 C ATOM 441 O ALA A 28 10.918 11.540 0.655 1.00 0.00 O ATOM 442 CB ALA A 28 11.960 9.101 -0.136 1.00 0.00 C ATOM 0 H ALA A 28 9.879 9.051 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 28 9.849 8.900 -0.317 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.930 9.124 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.154 8.082 -0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.754 9.758 -0.491 1.00 0.00 H new ATOM 448 N GLY A 29 9.224 11.538 -0.845 1.00 0.00 N ATOM 449 CA GLY A 29 8.773 12.875 -0.505 1.00 0.00 C ATOM 450 C GLY A 29 8.328 12.949 0.956 1.00 0.00 C ATOM 451 O GLY A 29 8.319 14.026 1.552 1.00 0.00 O ATOM 0 H GLY A 29 8.683 11.079 -1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.577 13.589 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.946 13.160 -1.155 1.00 0.00 H new TER 455 GLY A 29