USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 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+ -153:sc= -0.351 (180deg=-1.68!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.89! K(o=-2.9!,f=-2.3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 150:sc= -0.0743 (180deg=-0.782) 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 -6.760 -11.085 1.764 1.00 0.00 N ATOM 2 CA ARG A 1 -5.867 -10.522 0.766 1.00 0.00 C ATOM 3 C ARG A 1 -6.332 -9.118 0.370 1.00 0.00 C ATOM 4 O ARG A 1 -5.514 -8.258 0.045 1.00 0.00 O ATOM 5 CB ARG A 1 -5.811 -11.404 -0.483 1.00 0.00 C ATOM 6 CG ARG A 1 -5.368 -12.825 -0.130 1.00 0.00 C ATOM 7 CD ARG A 1 -5.782 -13.815 -1.223 1.00 0.00 C ATOM 8 NE ARG A 1 -4.744 -13.870 -2.275 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.959 -14.317 -3.520 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.176 -14.750 -3.874 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.958 -14.331 -4.409 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.241 -11.774 2.345 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.125 -10.324 2.372 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.554 -11.560 1.290 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.870 -10.469 1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.792 -11.432 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.119 -10.973 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.286 -12.851 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.810 -13.122 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.927 -14.806 -0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.735 -13.513 -1.657 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.806 -13.548 -2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.938 -14.739 -3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.341 -15.090 -4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.031 -14.001 -4.139 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.122 -14.671 -5.356 1.00 0.00 H new ATOM 22 N GLY A 2 -7.642 -8.929 0.411 1.00 0.00 N ATOM 23 CA GLY A 2 -8.226 -7.645 0.060 1.00 0.00 C ATOM 24 C GLY A 2 -9.401 -7.309 0.978 1.00 0.00 C ATOM 25 O GLY A 2 -9.877 -8.164 1.724 1.00 0.00 O ATOM 0 H GLY A 2 -8.317 -9.644 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.468 -6.865 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.564 -7.666 -0.976 1.00 0.00 H new ATOM 29 N LEU A 3 -9.839 -6.060 0.895 1.00 0.00 N ATOM 30 CA LEU A 3 -10.950 -5.600 1.706 1.00 0.00 C ATOM 31 C LEU A 3 -11.927 -4.813 0.832 1.00 0.00 C ATOM 32 O LEU A 3 -11.704 -4.659 -0.370 1.00 0.00 O ATOM 33 CB LEU A 3 -10.442 -4.817 2.918 1.00 0.00 C ATOM 34 CG LEU A 3 -10.136 -5.641 4.171 1.00 0.00 C ATOM 35 CD1 LEU A 3 -8.811 -5.208 4.802 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.296 -5.574 5.167 1.00 0.00 C ATOM 0 H LEU A 3 -9.442 -5.353 0.276 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.500 -6.449 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.536 -4.285 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.186 -4.063 3.176 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.025 -6.684 3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.617 -5.809 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.003 -5.350 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.868 -4.156 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.054 -6.168 6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.463 -4.538 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.199 -5.969 4.701 1.00 0.00 H new ATOM 47 N ARG A 4 -12.986 -4.333 1.464 1.00 0.00 N ATOM 48 CA ARG A 4 -13.997 -3.564 0.758 1.00 0.00 C ATOM 49 C ARG A 4 -13.425 -2.216 0.316 1.00 0.00 C ATOM 50 O ARG A 4 -13.341 -1.933 -0.878 1.00 0.00 O ATOM 51 CB ARG A 4 -15.225 -3.327 1.639 1.00 0.00 C ATOM 52 CG ARG A 4 -16.478 -3.941 1.009 1.00 0.00 C ATOM 53 CD ARG A 4 -17.713 -3.667 1.870 1.00 0.00 C ATOM 54 NE ARG A 4 -18.601 -2.699 1.188 1.00 0.00 N ATOM 55 CZ ARG A 4 -19.530 -1.963 1.813 1.00 0.00 C ATOM 56 NH1 ARG A 4 -19.701 -2.082 3.138 1.00 0.00 N ATOM 57 NH2 ARG A 4 -20.291 -1.109 1.114 1.00 0.00 N ATOM 0 H ARG A 4 -13.167 -4.462 2.460 1.00 0.00 H new ATOM 0 HA ARG A 4 -14.299 -4.139 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.059 -3.761 2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.373 -2.257 1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -16.627 -3.529 0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -16.342 -5.016 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -18.250 -4.597 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -17.410 -3.274 2.840 1.00 0.00 H new ATOM 0 HE ARG A 4 -18.499 -2.585 0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.124 -2.733 3.670 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.408 -1.521 3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.163 -1.019 0.106 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -20.998 -0.549 1.590 1.00 0.00 H new ATOM 68 N ARG A 5 -13.049 -1.418 1.305 1.00 0.00 N ATOM 69 CA ARG A 5 -12.487 -0.105 1.033 1.00 0.00 C ATOM 70 C ARG A 5 -12.156 0.612 2.344 1.00 0.00 C ATOM 71 O ARG A 5 -11.181 1.357 2.420 1.00 0.00 O ATOM 72 CB ARG A 5 -13.460 0.754 0.223 1.00 0.00 C ATOM 73 CG ARG A 5 -14.900 0.545 0.696 1.00 0.00 C ATOM 74 CD ARG A 5 -15.755 1.780 0.404 1.00 0.00 C ATOM 75 NE ARG A 5 -15.872 1.983 -1.057 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.207 3.147 -1.629 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.465 4.218 -0.867 1.00 0.00 N ATOM 78 NH2 ARG A 5 -16.289 3.239 -2.963 1.00 0.00 N ATOM 0 H ARG A 5 -13.122 -1.655 2.294 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.576 -0.248 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.190 1.806 0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.380 0.501 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.328 -0.325 0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.909 0.336 1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.745 1.658 0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.307 2.660 0.867 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.686 1.187 -1.667 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.406 4.147 0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.720 5.104 -1.303 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.096 2.423 -3.543 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.544 4.125 -3.398 1.00 0.00 H new ATOM 89 N LEU A 6 -12.989 0.362 3.345 1.00 0.00 N ATOM 90 CA LEU A 6 -12.796 0.974 4.649 1.00 0.00 C ATOM 91 C LEU A 6 -11.656 0.263 5.379 1.00 0.00 C ATOM 92 O LEU A 6 -10.693 0.900 5.803 1.00 0.00 O ATOM 93 CB LEU A 6 -14.111 0.991 5.432 1.00 0.00 C ATOM 94 CG LEU A 6 -15.232 1.853 4.844 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.605 1.318 5.252 1.00 0.00 C ATOM 96 CD2 LEU A 6 -15.049 3.321 5.226 1.00 0.00 C ATOM 0 H LEU A 6 -13.798 -0.255 3.279 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.502 2.018 4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.474 -0.033 5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.904 1.340 6.444 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.176 1.795 3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.384 1.948 4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.721 0.297 4.887 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.691 1.327 6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.858 3.912 4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -15.065 3.419 6.311 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -14.094 3.680 4.843 1.00 0.00 H new ATOM 107 N GLY A 7 -11.802 -1.050 5.501 1.00 0.00 N ATOM 108 CA GLY A 7 -10.795 -1.854 6.173 1.00 0.00 C ATOM 109 C GLY A 7 -9.387 -1.351 5.852 1.00 0.00 C ATOM 110 O GLY A 7 -8.882 -0.445 6.512 1.00 0.00 O ATOM 0 H GLY A 7 -12.601 -1.575 5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.959 -1.823 7.250 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.892 -2.895 5.866 1.00 0.00 H new ATOM 114 N ARG A 8 -8.792 -1.962 4.836 1.00 0.00 N ATOM 115 CA ARG A 8 -7.452 -1.586 4.420 1.00 0.00 C ATOM 116 C ARG A 8 -7.383 -1.473 2.895 1.00 0.00 C ATOM 117 O ARG A 8 -6.956 -2.407 2.218 1.00 0.00 O ATOM 118 CB ARG A 8 -6.421 -2.611 4.895 1.00 0.00 C ATOM 119 CG ARG A 8 -5.685 -2.111 6.140 1.00 0.00 C ATOM 120 CD ARG A 8 -6.461 -2.456 7.411 1.00 0.00 C ATOM 121 NE ARG A 8 -6.915 -1.216 8.080 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.588 -1.189 9.238 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.890 -2.335 9.864 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.960 -0.016 9.769 1.00 0.00 N ATOM 0 H ARG A 8 -9.214 -2.714 4.290 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.222 -0.620 4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.917 -3.556 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.704 -2.807 4.098 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.692 -2.558 6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.546 -1.032 6.076 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.319 -3.081 7.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.830 -3.033 8.087 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.702 -0.325 7.631 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.607 -3.227 9.459 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.402 -2.315 10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.731 0.856 9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.472 0.005 10.651 1.00 0.00 H new ATOM 135 N LYS A 9 -7.809 -0.321 2.400 1.00 0.00 N ATOM 136 CA LYS A 9 -7.802 -0.072 0.968 1.00 0.00 C ATOM 137 C LYS A 9 -7.131 1.275 0.692 1.00 0.00 C ATOM 138 O LYS A 9 -6.310 1.390 -0.216 1.00 0.00 O ATOM 139 CB LYS A 9 -9.217 -0.184 0.398 1.00 0.00 C ATOM 140 CG LYS A 9 -9.213 0.011 -1.120 1.00 0.00 C ATOM 141 CD LYS A 9 -9.365 -1.327 -1.846 1.00 0.00 C ATOM 142 CE LYS A 9 -8.010 -1.842 -2.334 1.00 0.00 C ATOM 143 NZ LYS A 9 -7.777 -3.225 -1.856 1.00 0.00 N ATOM 0 H LYS A 9 -8.162 0.451 2.965 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.215 -0.832 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.635 -1.161 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.860 0.563 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.026 0.678 -1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.283 0.491 -1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.817 -2.059 -1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.041 -1.210 -2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.976 -1.817 -3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.215 -1.188 -1.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.853 -3.559 -2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.789 -3.240 -0.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.526 -3.849 -2.219 1.00 0.00 H new ATOM 153 N ILE A 10 -7.507 2.261 1.492 1.00 0.00 N ATOM 154 CA ILE A 10 -6.953 3.596 1.346 1.00 0.00 C ATOM 155 C ILE A 10 -5.425 3.516 1.377 1.00 0.00 C ATOM 156 O ILE A 10 -4.758 3.941 0.434 1.00 0.00 O ATOM 157 CB ILE A 10 -7.539 4.539 2.398 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.069 4.505 2.372 1.00 0.00 C ATOM 159 CG2 ILE A 10 -6.994 5.958 2.229 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.652 5.108 3.653 1.00 0.00 C ATOM 0 H ILE A 10 -8.189 2.162 2.244 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.232 4.019 0.381 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.225 4.190 3.382 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.434 5.058 1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.412 3.476 2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.427 6.607 2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.909 5.946 2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.256 6.333 1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.741 5.072 3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.304 4.538 4.515 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.327 6.144 3.748 1.00 0.00 H new ATOM 171 N ALA A 11 -4.914 2.966 2.469 1.00 0.00 N ATOM 172 CA ALA A 11 -3.479 2.825 2.635 1.00 0.00 C ATOM 173 C ALA A 11 -3.019 1.521 1.976 1.00 0.00 C ATOM 174 O ALA A 11 -3.311 1.278 0.805 1.00 0.00 O ATOM 175 CB ALA A 11 -3.128 2.881 4.123 1.00 0.00 C ATOM 0 H ALA A 11 -5.470 2.613 3.248 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.954 3.645 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.050 2.775 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.449 3.837 4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.635 2.071 4.647 1.00 0.00 H new ATOM 181 N HIS A 12 -2.310 0.720 2.757 1.00 0.00 N ATOM 182 CA HIS A 12 -1.808 -0.551 2.264 1.00 0.00 C ATOM 183 C HIS A 12 -1.174 -0.354 0.885 1.00 0.00 C ATOM 184 O HIS A 12 -1.872 -0.091 -0.092 1.00 0.00 O ATOM 185 CB HIS A 12 -2.916 -1.608 2.260 1.00 0.00 C ATOM 186 CG HIS A 12 -2.805 -2.617 3.379 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.808 -2.567 4.337 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.579 -3.698 3.683 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.982 -3.581 5.173 1.00 0.00 C ATOM 190 NE2 HIS A 12 -3.080 -4.280 4.766 1.00 0.00 N ATOM 0 H HIS A 12 -2.071 0.926 3.727 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.032 -0.922 2.933 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.882 -1.108 2.330 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.898 -2.135 1.306 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.450 -4.025 3.135 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.363 -3.813 6.027 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.456 -5.113 5.219 1.00 0.00 H new ATOM 197 N GLY A 13 0.145 -0.487 0.854 1.00 0.00 N ATOM 198 CA GLY A 13 0.882 -0.327 -0.389 1.00 0.00 C ATOM 199 C GLY A 13 1.508 1.068 -0.478 1.00 0.00 C ATOM 200 O GLY A 13 2.233 1.367 -1.426 1.00 0.00 O ATOM 0 H GLY A 13 0.721 -0.703 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.663 -1.085 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.214 -0.485 -1.236 1.00 0.00 H new ATOM 204 N VAL A 14 1.207 1.882 0.523 1.00 0.00 N ATOM 205 CA VAL A 14 1.733 3.236 0.570 1.00 0.00 C ATOM 206 C VAL A 14 2.231 3.536 1.985 1.00 0.00 C ATOM 207 O VAL A 14 3.290 4.134 2.160 1.00 0.00 O ATOM 208 CB VAL A 14 0.671 4.224 0.087 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.183 4.726 1.253 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.313 5.393 -0.666 1.00 0.00 C ATOM 0 H VAL A 14 0.606 1.630 1.308 1.00 0.00 H new ATOM 0 HA VAL A 14 2.585 3.340 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 14 0.014 3.698 -0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.930 5.427 0.881 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.682 3.882 1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.454 5.227 1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.536 6.082 -0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.003 5.917 -0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.857 5.014 -1.531 1.00 0.00 H new ATOM 220 N LYS A 15 1.441 3.107 2.959 1.00 0.00 N ATOM 221 CA LYS A 15 1.787 3.324 4.354 1.00 0.00 C ATOM 222 C LYS A 15 2.965 2.420 4.727 1.00 0.00 C ATOM 223 O LYS A 15 3.799 2.791 5.552 1.00 0.00 O ATOM 224 CB LYS A 15 0.561 3.133 5.246 1.00 0.00 C ATOM 225 CG LYS A 15 0.971 2.873 6.697 1.00 0.00 C ATOM 226 CD LYS A 15 0.168 3.748 7.662 1.00 0.00 C ATOM 227 CE LYS A 15 0.164 3.152 9.070 1.00 0.00 C ATOM 228 NZ LYS A 15 1.198 3.799 9.910 1.00 0.00 N ATOM 0 H LYS A 15 0.563 2.610 2.810 1.00 0.00 H new ATOM 0 HA LYS A 15 2.109 4.353 4.512 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.070 4.020 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.034 2.297 4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.815 1.822 6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.035 3.074 6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.594 4.751 7.689 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.856 3.847 7.302 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.818 3.285 9.525 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.349 2.079 9.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.182 3.383 10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.135 3.651 9.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.005 4.819 9.975 1.00 0.00 H new ATOM 238 N LYS A 16 2.994 1.252 4.103 1.00 0.00 N ATOM 239 CA LYS A 16 4.057 0.293 4.359 1.00 0.00 C ATOM 240 C LYS A 16 4.983 0.227 3.144 1.00 0.00 C ATOM 241 O LYS A 16 6.191 0.047 3.289 1.00 0.00 O ATOM 242 CB LYS A 16 3.468 -1.062 4.760 1.00 0.00 C ATOM 243 CG LYS A 16 1.956 -1.093 4.534 1.00 0.00 C ATOM 244 CD LYS A 16 1.235 -0.172 5.521 1.00 0.00 C ATOM 245 CE LYS A 16 0.536 -0.981 6.616 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.728 -0.325 7.020 1.00 0.00 N ATOM 0 H LYS A 16 2.299 0.947 3.421 1.00 0.00 H new ATOM 0 HA LYS A 16 4.666 0.614 5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.942 -1.854 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.686 -1.261 5.809 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.731 -0.785 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.589 -2.113 4.648 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.951 0.515 5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.503 0.435 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.330 -1.989 6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.194 -1.079 7.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.408 -1.046 7.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.541 0.338 7.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.124 0.195 6.211 1.00 0.00 H new ATOM 256 N TYR A 17 4.380 0.374 1.973 1.00 0.00 N ATOM 257 CA TYR A 17 5.137 0.333 0.733 1.00 0.00 C ATOM 258 C TYR A 17 5.730 1.705 0.407 1.00 0.00 C ATOM 259 O TYR A 17 6.901 1.808 0.040 1.00 0.00 O ATOM 260 CB TYR A 17 4.134 -0.048 -0.358 1.00 0.00 C ATOM 261 CG TYR A 17 4.000 -1.557 -0.581 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.583 -2.439 0.307 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.298 -2.035 -1.668 1.00 0.00 C ATOM 264 CE1 TYR A 17 4.456 -3.857 0.098 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.172 -3.453 -1.878 1.00 0.00 C ATOM 266 CZ TYR A 17 3.758 -4.295 -0.984 1.00 0.00 C ATOM 267 OH TYR A 17 3.638 -5.635 -1.181 1.00 0.00 O ATOM 0 H TYR A 17 3.377 0.521 1.857 1.00 0.00 H new ATOM 0 HA TYR A 17 5.963 -0.375 0.809 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.157 0.359 -0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.435 0.422 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.134 -2.065 1.157 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.842 -1.344 -2.362 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.905 -4.558 0.786 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.625 -3.840 -2.725 1.00 0.00 H new ATOM 0 HH TYR A 17 3.113 -5.801 -1.992 1.00 0.00 H new ATOM 276 N GLY A 18 4.898 2.725 0.551 1.00 0.00 N ATOM 277 CA GLY A 18 5.324 4.087 0.278 1.00 0.00 C ATOM 278 C GLY A 18 6.674 4.380 0.936 1.00 0.00 C ATOM 279 O GLY A 18 7.570 4.933 0.301 1.00 0.00 O ATOM 0 H GLY A 18 3.928 2.635 0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.399 4.240 -0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.575 4.787 0.648 1.00 0.00 H new ATOM 283 N PRO A 19 6.778 3.987 2.234 1.00 0.00 N ATOM 284 CA PRO A 19 8.003 4.202 2.984 1.00 0.00 C ATOM 285 C PRO A 19 9.088 3.210 2.562 1.00 0.00 C ATOM 286 O PRO A 19 10.274 3.532 2.589 1.00 0.00 O ATOM 287 CB PRO A 19 7.602 4.055 4.443 1.00 0.00 C ATOM 288 CG PRO A 19 6.277 3.307 4.436 1.00 0.00 C ATOM 289 CD PRO A 19 5.737 3.329 3.017 1.00 0.00 C ATOM 0 HA PRO A 19 8.440 5.183 2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.358 3.505 5.003 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.498 5.030 4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.416 2.281 4.775 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.570 3.776 5.121 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.544 2.321 2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.795 3.874 2.960 1.00 0.00 H new ATOM 294 N THR A 20 8.642 2.022 2.178 1.00 0.00 N ATOM 295 CA THR A 20 9.560 0.980 1.750 1.00 0.00 C ATOM 296 C THR A 20 9.770 1.044 0.236 1.00 0.00 C ATOM 297 O THR A 20 9.858 0.012 -0.427 1.00 0.00 O ATOM 298 CB THR A 20 9.011 -0.362 2.231 1.00 0.00 C ATOM 299 OG1 THR A 20 10.170 -1.170 2.409 1.00 0.00 O ATOM 300 CG2 THR A 20 8.212 -1.089 1.147 1.00 0.00 C ATOM 0 H THR A 20 7.657 1.758 2.155 1.00 0.00 H new ATOM 0 HA THR A 20 10.548 1.118 2.190 1.00 0.00 H new ATOM 0 HB THR A 20 8.378 -0.203 3.104 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.904 -2.060 2.722 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.844 -2.037 1.540 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.368 -0.471 0.841 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.854 -1.278 0.287 1.00 0.00 H new ATOM 308 N VAL A 21 9.842 2.269 -0.268 1.00 0.00 N ATOM 309 CA VAL A 21 10.040 2.481 -1.692 1.00 0.00 C ATOM 310 C VAL A 21 10.826 1.304 -2.275 1.00 0.00 C ATOM 311 O VAL A 21 11.707 0.755 -1.615 1.00 0.00 O ATOM 312 CB VAL A 21 10.718 3.831 -1.932 1.00 0.00 C ATOM 313 CG1 VAL A 21 11.106 4.491 -0.606 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.936 3.677 -2.844 1.00 0.00 C ATOM 0 H VAL A 21 9.767 3.123 0.284 1.00 0.00 H new ATOM 0 HA VAL A 21 9.081 2.519 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 21 10.003 4.482 -2.435 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.586 5.449 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.212 4.651 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.797 3.844 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.400 4.651 -2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.655 3.002 -2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.622 3.268 -3.804 1.00 0.00 H new ATOM 324 N LEU A 22 10.479 0.952 -3.505 1.00 0.00 N ATOM 325 CA LEU A 22 11.140 -0.149 -4.183 1.00 0.00 C ATOM 326 C LEU A 22 10.357 -0.508 -5.447 1.00 0.00 C ATOM 327 O LEU A 22 10.774 -0.170 -6.555 1.00 0.00 O ATOM 328 CB LEU A 22 11.336 -1.326 -3.227 1.00 0.00 C ATOM 329 CG LEU A 22 11.524 -2.697 -3.881 1.00 0.00 C ATOM 330 CD1 LEU A 22 12.944 -3.222 -3.659 1.00 0.00 C ATOM 331 CD2 LEU A 22 10.464 -3.687 -3.393 1.00 0.00 C ATOM 0 H LEU A 22 9.748 1.411 -4.049 1.00 0.00 H new ATOM 0 HA LEU A 22 12.141 0.145 -4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.206 -1.121 -2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.473 -1.377 -2.563 1.00 0.00 H new ATOM 0 HG LEU A 22 11.388 -2.583 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 22 13.050 -4.197 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.661 -2.526 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.134 -3.317 -2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.620 -4.653 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.544 -3.802 -2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.472 -3.312 -3.646 1.00 0.00 H new ATOM 342 N ARG A 23 9.239 -1.185 -5.240 1.00 0.00 N ATOM 343 CA ARG A 23 8.395 -1.593 -6.351 1.00 0.00 C ATOM 344 C ARG A 23 7.322 -0.534 -6.619 1.00 0.00 C ATOM 345 O ARG A 23 6.405 -0.760 -7.408 1.00 0.00 O ATOM 346 CB ARG A 23 7.717 -2.933 -6.064 1.00 0.00 C ATOM 347 CG ARG A 23 8.747 -4.062 -5.977 1.00 0.00 C ATOM 348 CD ARG A 23 8.898 -4.772 -7.323 1.00 0.00 C ATOM 349 NE ARG A 23 10.305 -5.187 -7.522 1.00 0.00 N ATOM 350 CZ ARG A 23 10.763 -5.788 -8.629 1.00 0.00 C ATOM 351 NH1 ARG A 23 9.928 -6.043 -9.646 1.00 0.00 N ATOM 352 NH2 ARG A 23 12.054 -6.129 -8.720 1.00 0.00 N ATOM 0 H ARG A 23 8.897 -1.462 -4.320 1.00 0.00 H new ATOM 0 HA ARG A 23 9.032 -1.701 -7.229 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.161 -2.870 -5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.995 -3.155 -6.850 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.710 -3.657 -5.665 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.442 -4.780 -5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.245 -5.644 -7.359 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.588 -4.108 -8.130 1.00 0.00 H new ATOM 0 HE ARG A 23 10.968 -5.004 -6.769 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.945 -5.780 -9.577 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.276 -6.500 -10.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.689 -5.932 -7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.403 -6.586 -9.562 1.00 0.00 H new ATOM 363 N ILE A 24 7.474 0.598 -5.947 1.00 0.00 N ATOM 364 CA ILE A 24 6.530 1.692 -6.104 1.00 0.00 C ATOM 365 C ILE A 24 7.285 2.957 -6.514 1.00 0.00 C ATOM 366 O ILE A 24 6.879 3.654 -7.441 1.00 0.00 O ATOM 367 CB ILE A 24 5.691 1.860 -4.834 1.00 0.00 C ATOM 368 CG1 ILE A 24 6.559 1.733 -3.582 1.00 0.00 C ATOM 369 CG2 ILE A 24 4.517 0.879 -4.819 1.00 0.00 C ATOM 370 CD1 ILE A 24 6.051 2.651 -2.467 1.00 0.00 C ATOM 0 H ILE A 24 8.235 0.781 -5.294 1.00 0.00 H new ATOM 0 HA ILE A 24 5.820 1.472 -6.902 1.00 0.00 H new ATOM 0 HB ILE A 24 5.271 2.866 -4.833 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.556 0.699 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.591 1.985 -3.824 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.937 1.019 -3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.880 1.060 -5.685 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.896 -0.142 -4.855 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.686 2.541 -1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.078 3.686 -2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.027 2.380 -2.211 1.00 0.00 H new ATOM 381 N ILE A 25 8.373 3.216 -5.802 1.00 0.00 N ATOM 382 CA ILE A 25 9.189 4.386 -6.080 1.00 0.00 C ATOM 383 C ILE A 25 10.544 3.937 -6.630 1.00 0.00 C ATOM 384 O ILE A 25 11.087 4.562 -7.538 1.00 0.00 O ATOM 385 CB ILE A 25 9.291 5.275 -4.839 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.279 4.849 -3.773 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.146 6.753 -5.209 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.168 5.903 -2.670 1.00 0.00 C ATOM 0 H ILE A 25 8.708 2.635 -5.033 1.00 0.00 H new ATOM 0 HA ILE A 25 8.722 5.004 -6.847 1.00 0.00 H new ATOM 0 HB ILE A 25 10.284 5.147 -4.409 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.303 4.695 -4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.581 3.895 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.222 7.363 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.937 7.033 -5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.176 6.917 -5.677 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.442 5.575 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.140 6.037 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.842 6.849 -3.102 1.00 0.00 H new ATOM 399 N ARG A 26 11.051 2.857 -6.053 1.00 0.00 N ATOM 400 CA ARG A 26 12.334 2.317 -6.473 1.00 0.00 C ATOM 401 C ARG A 26 13.360 3.442 -6.620 1.00 0.00 C ATOM 402 O ARG A 26 14.422 3.246 -7.209 1.00 0.00 O ATOM 403 CB ARG A 26 12.208 1.575 -7.805 1.00 0.00 C ATOM 404 CG ARG A 26 10.769 1.617 -8.325 1.00 0.00 C ATOM 405 CD ARG A 26 10.447 0.369 -9.148 1.00 0.00 C ATOM 406 NE ARG A 26 10.111 0.751 -10.538 1.00 0.00 N ATOM 407 CZ ARG A 26 8.962 1.336 -10.900 1.00 0.00 C ATOM 408 NH1 ARG A 26 8.029 1.609 -9.976 1.00 0.00 N ATOM 409 NH2 ARG A 26 8.745 1.648 -12.184 1.00 0.00 N ATOM 0 H ARG A 26 10.597 2.342 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 26 12.666 1.615 -5.708 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.877 2.024 -8.540 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.522 0.539 -7.679 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.077 1.692 -7.486 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.626 2.508 -8.937 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.301 -0.309 -9.145 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.612 -0.168 -8.698 1.00 0.00 H new ATOM 0 HE ARG A 26 10.798 0.556 -11.266 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.195 1.371 -8.998 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.154 2.055 -10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.455 1.440 -12.886 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.870 2.094 -12.460 1.00 0.00 H new ATOM 420 N ILE A 27 13.009 4.597 -6.073 1.00 0.00 N ATOM 421 CA ILE A 27 13.888 5.753 -6.134 1.00 0.00 C ATOM 422 C ILE A 27 14.212 6.217 -4.713 1.00 0.00 C ATOM 423 O ILE A 27 15.376 6.423 -4.375 1.00 0.00 O ATOM 424 CB ILE A 27 13.275 6.844 -7.013 1.00 0.00 C ATOM 425 CG1 ILE A 27 12.849 6.281 -8.371 1.00 0.00 C ATOM 426 CG2 ILE A 27 14.229 8.032 -7.159 1.00 0.00 C ATOM 427 CD1 ILE A 27 11.394 6.634 -8.681 1.00 0.00 C ATOM 0 H ILE A 27 12.128 4.757 -5.585 1.00 0.00 H new ATOM 0 HA ILE A 27 14.834 5.489 -6.606 1.00 0.00 H new ATOM 0 HB ILE A 27 12.375 7.212 -6.521 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.497 6.678 -9.152 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.972 5.198 -8.374 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.768 8.793 -7.789 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.439 8.453 -6.176 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.160 7.697 -7.617 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.118 6.221 -9.652 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.746 6.215 -7.911 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.279 7.718 -8.702 1.00 0.00 H new ATOM 438 N ALA A 28 13.161 6.369 -3.921 1.00 0.00 N ATOM 439 CA ALA A 28 13.320 6.805 -2.544 1.00 0.00 C ATOM 440 C ALA A 28 13.798 8.259 -2.526 1.00 0.00 C ATOM 441 O ALA A 28 14.698 8.611 -1.765 1.00 0.00 O ATOM 442 CB ALA A 28 14.285 5.866 -1.819 1.00 0.00 C ATOM 0 H ALA A 28 12.197 6.198 -4.206 1.00 0.00 H new ATOM 0 HA ALA A 28 12.367 6.764 -2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.404 6.193 -0.786 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.886 4.852 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.253 5.883 -2.319 1.00 0.00 H new ATOM 448 N GLY A 29 13.173 9.063 -3.374 1.00 0.00 N ATOM 449 CA GLY A 29 13.524 10.470 -3.464 1.00 0.00 C ATOM 450 C GLY A 29 13.565 11.116 -2.078 1.00 0.00 C ATOM 451 O GLY A 29 13.883 12.297 -1.949 1.00 0.00 O ATOM 0 H GLY A 29 12.427 8.767 -4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.495 10.576 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.799 10.990 -4.090 1.00 0.00 H new TER 455 GLY A 29