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+ 180:sc= 0 (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=-22!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.282 (180deg=0.0162) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -62:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.765 5.438 15.040 1.00 0.00 N ATOM 2 CA ARG A 1 -14.137 5.620 14.600 1.00 0.00 C ATOM 3 C ARG A 1 -14.262 5.314 13.107 1.00 0.00 C ATOM 4 O ARG A 1 -13.818 6.100 12.270 1.00 0.00 O ATOM 5 CB ARG A 1 -14.616 7.050 14.864 1.00 0.00 C ATOM 6 CG ARG A 1 -15.747 7.069 15.894 1.00 0.00 C ATOM 7 CD ARG A 1 -16.033 8.495 16.366 1.00 0.00 C ATOM 8 NE ARG A 1 -16.950 8.469 17.528 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.720 9.500 17.902 1.00 0.00 C ATOM 10 NH1 ARG A 1 -17.690 10.644 17.206 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.522 9.386 18.969 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.695 5.649 16.056 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.474 4.454 14.870 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.142 6.080 14.509 1.00 0.00 H new ATOM 0 HA ARG A 1 -14.761 4.930 15.168 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.783 7.656 15.222 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.960 7.500 13.933 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.648 6.639 15.458 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.477 6.447 16.747 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -15.101 8.990 16.639 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -16.476 9.073 15.555 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.999 7.612 18.079 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.081 10.730 16.392 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.276 11.429 17.490 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.547 8.514 19.497 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.108 10.171 19.253 1.00 0.00 H new ATOM 22 N GLY A 2 -14.866 4.172 12.816 1.00 0.00 N ATOM 23 CA GLY A 2 -15.054 3.753 11.437 1.00 0.00 C ATOM 24 C GLY A 2 -14.371 2.409 11.174 1.00 0.00 C ATOM 25 O GLY A 2 -13.612 1.921 12.010 1.00 0.00 O ATOM 0 H GLY A 2 -15.232 3.523 13.512 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -16.119 3.672 11.220 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.648 4.509 10.765 1.00 0.00 H new ATOM 29 N LEU A 3 -14.666 1.851 10.010 1.00 0.00 N ATOM 30 CA LEU A 3 -14.091 0.572 9.627 1.00 0.00 C ATOM 31 C LEU A 3 -13.839 0.564 8.118 1.00 0.00 C ATOM 32 O LEU A 3 -14.718 0.927 7.337 1.00 0.00 O ATOM 33 CB LEU A 3 -14.973 -0.579 10.110 1.00 0.00 C ATOM 34 CG LEU A 3 -14.705 -1.079 11.531 1.00 0.00 C ATOM 35 CD1 LEU A 3 -15.779 -0.582 12.500 1.00 0.00 C ATOM 36 CD2 LEU A 3 -14.568 -2.604 11.559 1.00 0.00 C ATOM 0 H LEU A 3 -15.295 2.260 9.319 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.126 0.427 10.113 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.014 -0.263 10.048 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.852 -1.416 9.423 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.754 -0.664 11.865 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.564 -0.952 13.502 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.785 0.508 12.509 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.755 -0.947 12.180 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.378 -2.934 12.580 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.490 -3.059 11.197 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.738 -2.907 10.920 1.00 0.00 H new ATOM 47 N ARG A 4 -12.637 0.147 7.753 1.00 0.00 N ATOM 48 CA ARG A 4 -12.258 0.086 6.351 1.00 0.00 C ATOM 49 C ARG A 4 -12.280 1.485 5.734 1.00 0.00 C ATOM 50 O ARG A 4 -12.989 1.727 4.758 1.00 0.00 O ATOM 51 CB ARG A 4 -13.204 -0.825 5.564 1.00 0.00 C ATOM 52 CG ARG A 4 -12.926 -2.299 5.872 1.00 0.00 C ATOM 53 CD ARG A 4 -11.821 -2.848 4.970 1.00 0.00 C ATOM 54 NE ARG A 4 -11.121 -3.964 5.648 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.620 -5.202 5.767 1.00 0.00 C ATOM 56 NH1 ARG A 4 -12.823 -5.492 5.253 1.00 0.00 N ATOM 57 NH2 ARG A 4 -10.915 -6.149 6.399 1.00 0.00 N ATOM 0 H ARG A 4 -11.911 -0.153 8.404 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.249 -0.323 6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -14.238 -0.586 5.814 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -13.085 -0.644 4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -12.635 -2.407 6.917 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -13.837 -2.881 5.733 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.247 -3.194 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.112 -2.057 4.727 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.202 -3.778 6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.359 -4.770 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.203 -6.434 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.999 -5.928 6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.294 -7.092 6.490 1.00 0.00 H new ATOM 68 N ARG A 5 -11.496 2.372 6.329 1.00 0.00 N ATOM 69 CA ARG A 5 -11.418 3.742 5.850 1.00 0.00 C ATOM 70 C ARG A 5 -10.393 4.531 6.669 1.00 0.00 C ATOM 71 O ARG A 5 -9.698 5.393 6.132 1.00 0.00 O ATOM 72 CB ARG A 5 -12.776 4.436 5.941 1.00 0.00 C ATOM 73 CG ARG A 5 -13.281 4.837 4.553 1.00 0.00 C ATOM 74 CD ARG A 5 -14.408 5.866 4.656 1.00 0.00 C ATOM 75 NE ARG A 5 -14.986 6.120 3.316 1.00 0.00 N ATOM 76 CZ ARG A 5 -14.356 6.790 2.341 1.00 0.00 C ATOM 77 NH1 ARG A 5 -13.126 7.278 2.550 1.00 0.00 N ATOM 78 NH2 ARG A 5 -14.958 6.971 1.157 1.00 0.00 N ATOM 0 H ARG A 5 -10.909 2.169 7.138 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.109 3.711 4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.497 3.771 6.416 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.695 5.321 6.572 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.459 5.250 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.637 3.954 4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.182 5.503 5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.026 6.795 5.078 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.922 5.763 3.123 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.669 7.140 3.451 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.647 7.788 1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.894 6.599 0.999 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.480 7.481 0.414 1.00 0.00 H new ATOM 89 N LEU A 6 -10.334 4.209 7.953 1.00 0.00 N ATOM 90 CA LEU A 6 -9.406 4.877 8.849 1.00 0.00 C ATOM 91 C LEU A 6 -7.972 4.538 8.439 1.00 0.00 C ATOM 92 O LEU A 6 -7.060 5.340 8.634 1.00 0.00 O ATOM 93 CB LEU A 6 -9.728 4.534 10.305 1.00 0.00 C ATOM 94 CG LEU A 6 -11.031 5.113 10.859 1.00 0.00 C ATOM 95 CD1 LEU A 6 -11.559 4.262 12.017 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.854 6.579 11.258 1.00 0.00 C ATOM 0 H LEU A 6 -10.914 3.495 8.394 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.511 5.959 8.769 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.766 3.449 10.402 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.905 4.881 10.930 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.782 5.084 10.069 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.486 4.695 12.393 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.748 3.247 11.666 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.819 4.237 12.817 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.795 6.966 11.649 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.083 6.657 12.025 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.557 7.160 10.385 1.00 0.00 H new ATOM 107 N GLY A 7 -7.817 3.348 7.878 1.00 0.00 N ATOM 108 CA GLY A 7 -6.508 2.893 7.439 1.00 0.00 C ATOM 109 C GLY A 7 -6.554 1.421 7.017 1.00 0.00 C ATOM 110 O GLY A 7 -5.624 0.665 7.296 1.00 0.00 O ATOM 0 H GLY A 7 -8.575 2.685 7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.167 3.505 6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.785 3.022 8.244 1.00 0.00 H new ATOM 114 N ARG A 8 -7.642 1.062 6.354 1.00 0.00 N ATOM 115 CA ARG A 8 -7.820 -0.304 5.892 1.00 0.00 C ATOM 116 C ARG A 8 -8.561 -0.319 4.555 1.00 0.00 C ATOM 117 O ARG A 8 -9.089 -1.352 4.145 1.00 0.00 O ATOM 118 CB ARG A 8 -8.603 -1.133 6.912 1.00 0.00 C ATOM 119 CG ARG A 8 -7.731 -1.486 8.118 1.00 0.00 C ATOM 120 CD ARG A 8 -8.592 -1.845 9.331 1.00 0.00 C ATOM 121 NE ARG A 8 -7.726 -2.218 10.472 1.00 0.00 N ATOM 122 CZ ARG A 8 -8.182 -2.725 11.625 1.00 0.00 C ATOM 123 NH1 ARG A 8 -9.495 -2.924 11.796 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.324 -3.035 12.607 1.00 0.00 N ATOM 0 H ARG A 8 -8.410 1.693 6.125 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.830 -0.744 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.479 -0.575 7.243 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.966 -2.047 6.441 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.081 -2.324 7.868 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.085 -0.643 8.363 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.222 -0.999 9.603 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.258 -2.672 9.083 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.720 -2.081 10.374 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.148 -2.690 11.048 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.842 -3.310 12.674 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.324 -2.885 12.476 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.671 -3.421 13.485 1.00 0.00 H new ATOM 135 N LYS A 9 -8.579 0.839 3.911 1.00 0.00 N ATOM 136 CA LYS A 9 -9.247 0.971 2.626 1.00 0.00 C ATOM 137 C LYS A 9 -8.460 1.942 1.743 1.00 0.00 C ATOM 138 O LYS A 9 -8.247 1.679 0.561 1.00 0.00 O ATOM 139 CB LYS A 9 -10.711 1.367 2.823 1.00 0.00 C ATOM 140 CG LYS A 9 -11.427 1.508 1.478 1.00 0.00 C ATOM 141 CD LYS A 9 -11.846 0.143 0.934 1.00 0.00 C ATOM 142 CE LYS A 9 -11.326 -0.064 -0.490 1.00 0.00 C ATOM 143 NZ LYS A 9 -10.897 -1.467 -0.687 1.00 0.00 N ATOM 0 H LYS A 9 -8.142 1.694 4.254 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.267 0.013 2.106 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.216 0.616 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.766 2.309 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.306 2.142 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.770 2.002 0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.462 -0.644 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.933 0.062 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.106 0.188 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.489 0.608 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.547 -1.590 -1.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.138 -1.696 -0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.704 -2.103 -0.527 1.00 0.00 H new ATOM 153 N ILE A 10 -8.047 3.044 2.354 1.00 0.00 N ATOM 154 CA ILE A 10 -7.288 4.055 1.639 1.00 0.00 C ATOM 155 C ILE A 10 -6.204 3.376 0.800 1.00 0.00 C ATOM 156 O ILE A 10 -6.093 3.627 -0.398 1.00 0.00 O ATOM 157 CB ILE A 10 -6.747 5.107 2.611 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.878 5.723 3.436 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.932 6.168 1.871 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.327 6.424 4.682 1.00 0.00 C ATOM 0 H ILE A 10 -8.224 3.258 3.335 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.933 4.597 0.947 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.072 4.613 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.431 6.438 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.582 4.946 3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.559 6.903 2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.091 5.694 1.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.564 6.665 1.135 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.151 6.854 5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.796 5.701 5.301 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.642 7.216 4.381 1.00 0.00 H new ATOM 171 N ALA A 11 -5.431 2.529 1.466 1.00 0.00 N ATOM 172 CA ALA A 11 -4.359 1.811 0.796 1.00 0.00 C ATOM 173 C ALA A 11 -3.884 0.665 1.690 1.00 0.00 C ATOM 174 O ALA A 11 -4.358 0.512 2.815 1.00 0.00 O ATOM 175 CB ALA A 11 -3.231 2.786 0.449 1.00 0.00 C ATOM 0 H ALA A 11 -5.526 2.324 2.461 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.713 1.376 -0.139 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.427 2.248 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.614 3.565 -0.210 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.848 3.240 1.363 1.00 0.00 H new ATOM 181 N HIS A 12 -2.954 -0.113 1.157 1.00 0.00 N ATOM 182 CA HIS A 12 -2.410 -1.243 1.892 1.00 0.00 C ATOM 183 C HIS A 12 -0.938 -1.437 1.519 1.00 0.00 C ATOM 184 O HIS A 12 -0.100 -1.669 2.388 1.00 0.00 O ATOM 185 CB HIS A 12 -3.251 -2.498 1.659 1.00 0.00 C ATOM 186 CG HIS A 12 -2.746 -3.378 0.540 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.522 -3.179 -0.075 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.310 -4.462 -0.066 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.367 -4.106 -1.009 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.478 -4.899 -1.002 1.00 0.00 N ATOM 0 H HIS A 12 -2.563 0.017 0.224 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.454 -1.041 2.962 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.279 -3.080 2.580 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.276 -2.200 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.271 -4.892 0.175 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.513 -4.215 -1.661 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.642 -5.697 -1.616 1.00 0.00 H new ATOM 197 N GLY A 13 -0.670 -1.333 0.225 1.00 0.00 N ATOM 198 CA GLY A 13 0.685 -1.493 -0.272 1.00 0.00 C ATOM 199 C GLY A 13 1.495 -0.211 -0.082 1.00 0.00 C ATOM 200 O GLY A 13 2.724 -0.231 -0.150 1.00 0.00 O ATOM 0 H GLY A 13 -1.368 -1.140 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.173 -2.316 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.659 -1.757 -1.329 1.00 0.00 H new ATOM 204 N VAL A 14 0.775 0.876 0.153 1.00 0.00 N ATOM 205 CA VAL A 14 1.413 2.167 0.355 1.00 0.00 C ATOM 206 C VAL A 14 2.226 2.133 1.651 1.00 0.00 C ATOM 207 O VAL A 14 3.259 2.790 1.756 1.00 0.00 O ATOM 208 CB VAL A 14 0.362 3.278 0.337 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.343 3.388 1.691 1.00 0.00 C ATOM 210 CG2 VAL A 14 0.985 4.616 -0.068 1.00 0.00 C ATOM 0 H VAL A 14 -0.243 0.890 0.208 1.00 0.00 H new ATOM 0 HA VAL A 14 2.107 2.381 -0.458 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.388 3.018 -0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.085 4.185 1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.837 2.444 1.922 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.390 3.613 2.466 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.216 5.389 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.765 4.885 0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.418 4.529 -1.064 1.00 0.00 H new ATOM 220 N LYS A 15 1.726 1.361 2.604 1.00 0.00 N ATOM 221 CA LYS A 15 2.393 1.234 3.889 1.00 0.00 C ATOM 222 C LYS A 15 3.791 0.647 3.678 1.00 0.00 C ATOM 223 O LYS A 15 4.686 0.857 4.495 1.00 0.00 O ATOM 224 CB LYS A 15 1.530 0.428 4.863 1.00 0.00 C ATOM 225 CG LYS A 15 0.297 1.226 5.292 1.00 0.00 C ATOM 226 CD LYS A 15 0.615 2.120 6.493 1.00 0.00 C ATOM 227 CE LYS A 15 -0.644 2.833 6.993 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.296 4.143 7.587 1.00 0.00 N ATOM 0 H LYS A 15 0.868 0.817 2.513 1.00 0.00 H new ATOM 0 HA LYS A 15 2.523 2.214 4.348 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.218 -0.505 4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.118 0.161 5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.052 1.838 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.513 0.542 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.040 1.519 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.368 2.857 6.214 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.341 2.975 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.150 2.214 7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.161 4.614 7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.352 4.000 8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.166 4.738 6.870 1.00 0.00 H new ATOM 238 N LYS A 16 3.935 -0.076 2.575 1.00 0.00 N ATOM 239 CA LYS A 16 5.207 -0.692 2.246 1.00 0.00 C ATOM 240 C LYS A 16 5.839 0.050 1.067 1.00 0.00 C ATOM 241 O LYS A 16 7.048 0.275 1.047 1.00 0.00 O ATOM 242 CB LYS A 16 5.029 -2.193 2.005 1.00 0.00 C ATOM 243 CG LYS A 16 3.557 -2.539 1.767 1.00 0.00 C ATOM 244 CD LYS A 16 2.722 -2.271 3.023 1.00 0.00 C ATOM 245 CE LYS A 16 1.955 -3.524 3.449 1.00 0.00 C ATOM 246 NZ LYS A 16 1.050 -3.969 2.367 1.00 0.00 N ATOM 0 H LYS A 16 3.190 -0.248 1.899 1.00 0.00 H new ATOM 0 HA LYS A 16 5.899 -0.607 3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.622 -2.500 1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.403 -2.750 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.170 -1.949 0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.467 -3.587 1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.373 -1.945 3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.021 -1.459 2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.657 -4.321 3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.379 -3.316 4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.464 -4.758 2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.436 -3.180 2.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.613 -4.283 1.551 1.00 0.00 H new ATOM 256 N TYR A 17 4.993 0.411 0.114 1.00 0.00 N ATOM 257 CA TYR A 17 5.454 1.123 -1.066 1.00 0.00 C ATOM 258 C TYR A 17 5.632 2.613 -0.771 1.00 0.00 C ATOM 259 O TYR A 17 6.639 3.209 -1.155 1.00 0.00 O ATOM 260 CB TYR A 17 4.356 0.951 -2.118 1.00 0.00 C ATOM 261 CG TYR A 17 4.498 -0.312 -2.967 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.574 -1.549 -2.356 1.00 0.00 C ATOM 263 CD2 TYR A 17 4.552 -0.218 -4.342 1.00 0.00 C ATOM 264 CE1 TYR A 17 4.707 -2.739 -3.155 1.00 0.00 C ATOM 265 CE2 TYR A 17 4.686 -1.408 -5.141 1.00 0.00 C ATOM 266 CZ TYR A 17 4.758 -2.610 -4.509 1.00 0.00 C ATOM 267 OH TYR A 17 4.886 -3.735 -5.263 1.00 0.00 O ATOM 0 H TYR A 17 3.991 0.224 0.135 1.00 0.00 H new ATOM 0 HA TYR A 17 6.416 0.733 -1.399 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.388 0.933 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.358 1.820 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.534 -1.623 -1.279 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.494 0.749 -4.820 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.765 -3.712 -2.691 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.728 -1.348 -6.218 1.00 0.00 H new ATOM 0 HH TYR A 17 4.908 -3.492 -6.212 1.00 0.00 H new ATOM 276 N GLY A 18 4.642 3.173 -0.092 1.00 0.00 N ATOM 277 CA GLY A 18 4.678 4.582 0.259 1.00 0.00 C ATOM 278 C GLY A 18 6.010 4.951 0.917 1.00 0.00 C ATOM 279 O GLY A 18 6.696 5.867 0.467 1.00 0.00 O ATOM 0 H GLY A 18 3.809 2.676 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.531 5.187 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.857 4.812 0.938 1.00 0.00 H new ATOM 283 N PRO A 19 6.345 4.197 1.998 1.00 0.00 N ATOM 284 CA PRO A 19 7.581 4.434 2.722 1.00 0.00 C ATOM 285 C PRO A 19 8.784 3.906 1.939 1.00 0.00 C ATOM 286 O PRO A 19 9.824 4.559 1.876 1.00 0.00 O ATOM 287 CB PRO A 19 7.391 3.741 4.062 1.00 0.00 C ATOM 288 CG PRO A 19 6.254 2.753 3.863 1.00 0.00 C ATOM 289 CD PRO A 19 5.555 3.104 2.558 1.00 0.00 C ATOM 0 HA PRO A 19 7.790 5.494 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.303 3.230 4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.150 4.462 4.844 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.636 1.733 3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.554 2.804 4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.526 2.249 1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.523 3.409 2.731 1.00 0.00 H new ATOM 294 N THR A 20 8.603 2.727 1.361 1.00 0.00 N ATOM 295 CA THR A 20 9.661 2.103 0.586 1.00 0.00 C ATOM 296 C THR A 20 11.030 2.616 1.041 1.00 0.00 C ATOM 297 O THR A 20 11.873 2.960 0.215 1.00 0.00 O ATOM 298 CB THR A 20 9.377 2.363 -0.895 1.00 0.00 C ATOM 299 OG1 THR A 20 10.498 1.797 -1.569 1.00 0.00 O ATOM 300 CG2 THR A 20 9.440 3.851 -1.253 1.00 0.00 C ATOM 0 H THR A 20 7.739 2.188 1.414 1.00 0.00 H new ATOM 0 HA THR A 20 9.684 1.025 0.744 1.00 0.00 H new ATOM 0 HB THR A 20 8.392 1.970 -1.149 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.315 2.263 -1.294 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.231 3.979 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.699 4.397 -0.669 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.435 4.237 -1.030 1.00 0.00 H new ATOM 308 N VAL A 21 11.206 2.651 2.353 1.00 0.00 N ATOM 309 CA VAL A 21 12.457 3.115 2.927 1.00 0.00 C ATOM 310 C VAL A 21 13.595 2.852 1.940 1.00 0.00 C ATOM 311 O VAL A 21 13.628 1.809 1.287 1.00 0.00 O ATOM 312 CB VAL A 21 12.682 2.457 4.290 1.00 0.00 C ATOM 313 CG1 VAL A 21 11.595 1.423 4.586 1.00 0.00 C ATOM 314 CG2 VAL A 21 14.075 1.827 4.371 1.00 0.00 C ATOM 0 H VAL A 21 10.503 2.366 3.035 1.00 0.00 H new ATOM 0 HA VAL A 21 12.422 4.190 3.102 1.00 0.00 H new ATOM 0 HB VAL A 21 12.621 3.234 5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.779 0.971 5.560 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.620 1.911 4.591 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.610 0.649 3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.210 1.366 5.350 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.177 1.068 3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 21 14.832 2.598 4.226 1.00 0.00 H new ATOM 324 N LEU A 22 14.502 3.815 1.862 1.00 0.00 N ATOM 325 CA LEU A 22 15.641 3.699 0.965 1.00 0.00 C ATOM 326 C LEU A 22 16.368 5.043 0.898 1.00 0.00 C ATOM 327 O LEU A 22 17.504 5.161 1.356 1.00 0.00 O ATOM 328 CB LEU A 22 15.195 3.172 -0.401 1.00 0.00 C ATOM 329 CG LEU A 22 16.157 3.424 -1.563 1.00 0.00 C ATOM 330 CD1 LEU A 22 16.024 4.854 -2.088 1.00 0.00 C ATOM 331 CD2 LEU A 22 17.598 3.092 -1.164 1.00 0.00 C ATOM 0 H LEU A 22 14.472 4.678 2.404 1.00 0.00 H new ATOM 0 HA LEU A 22 16.354 2.968 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 22 15.030 2.098 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.234 3.624 -0.646 1.00 0.00 H new ATOM 0 HG LEU A 22 15.886 2.756 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.720 5.005 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.005 5.020 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 22 16.252 5.558 -1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 22 18.262 3.280 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 22 17.896 3.717 -0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 22 17.664 2.042 -0.878 1.00 0.00 H new ATOM 342 N ARG A 23 15.686 6.023 0.324 1.00 0.00 N ATOM 343 CA ARG A 23 16.255 7.353 0.192 1.00 0.00 C ATOM 344 C ARG A 23 15.701 8.278 1.279 1.00 0.00 C ATOM 345 O ARG A 23 15.951 9.482 1.260 1.00 0.00 O ATOM 346 CB ARG A 23 15.944 7.951 -1.183 1.00 0.00 C ATOM 347 CG ARG A 23 14.450 7.847 -1.499 1.00 0.00 C ATOM 348 CD ARG A 23 13.914 9.169 -2.053 1.00 0.00 C ATOM 349 NE ARG A 23 12.592 9.467 -1.459 1.00 0.00 N ATOM 350 CZ ARG A 23 12.059 10.695 -1.390 1.00 0.00 C ATOM 351 NH1 ARG A 23 12.731 11.745 -1.879 1.00 0.00 N ATOM 352 NH2 ARG A 23 10.852 10.871 -0.833 1.00 0.00 N ATOM 0 H ARG A 23 14.744 5.922 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 23 17.336 7.264 0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.253 8.996 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.519 7.430 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.282 7.050 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.901 7.578 -0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.612 9.976 -1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.830 9.111 -3.138 1.00 0.00 H new ATOM 0 HE ARG A 23 12.053 8.690 -1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.648 11.610 -2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.325 12.679 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.340 10.071 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.446 11.805 -0.780 1.00 0.00 H new ATOM 363 N ILE A 24 14.963 7.678 2.201 1.00 0.00 N ATOM 364 CA ILE A 24 14.372 8.432 3.293 1.00 0.00 C ATOM 365 C ILE A 24 14.812 7.819 4.625 1.00 0.00 C ATOM 366 O ILE A 24 15.186 8.538 5.550 1.00 0.00 O ATOM 367 CB ILE A 24 12.853 8.518 3.126 1.00 0.00 C ATOM 368 CG1 ILE A 24 12.275 7.176 2.677 1.00 0.00 C ATOM 369 CG2 ILE A 24 12.471 9.655 2.177 1.00 0.00 C ATOM 370 CD1 ILE A 24 10.852 6.986 3.208 1.00 0.00 C ATOM 0 H ILE A 24 14.761 6.678 2.214 1.00 0.00 H new ATOM 0 HA ILE A 24 14.728 9.462 3.282 1.00 0.00 H new ATOM 0 HB ILE A 24 12.413 8.748 4.097 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.271 7.124 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.911 6.365 3.032 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.387 9.695 2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 12.833 10.601 2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.921 9.480 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.464 6.024 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.863 7.014 4.298 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.213 7.785 2.831 1.00 0.00 H new ATOM 381 N ILE A 25 14.750 6.497 4.680 1.00 0.00 N ATOM 382 CA ILE A 25 15.136 5.779 5.883 1.00 0.00 C ATOM 383 C ILE A 25 16.374 4.931 5.590 1.00 0.00 C ATOM 384 O ILE A 25 17.274 4.829 6.423 1.00 0.00 O ATOM 385 CB ILE A 25 13.954 4.975 6.429 1.00 0.00 C ATOM 386 CG1 ILE A 25 12.653 5.362 5.723 1.00 0.00 C ATOM 387 CG2 ILE A 25 13.847 5.121 7.948 1.00 0.00 C ATOM 388 CD1 ILE A 25 11.445 4.722 6.409 1.00 0.00 C ATOM 0 H ILE A 25 14.438 5.904 3.911 1.00 0.00 H new ATOM 0 HA ILE A 25 15.408 6.478 6.674 1.00 0.00 H new ATOM 0 HB ILE A 25 14.132 3.921 6.218 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.544 6.446 5.724 1.00 0.00 H new ATOM 0 HG13 ILE A 25 12.693 5.046 4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.999 4.540 8.311 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.762 4.756 8.414 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.703 6.171 8.203 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.534 5.013 5.887 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.546 3.637 6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.394 5.059 7.444 1.00 0.00 H new ATOM 399 N ARG A 26 16.381 4.342 4.403 1.00 0.00 N ATOM 400 CA ARG A 26 17.495 3.504 3.990 1.00 0.00 C ATOM 401 C ARG A 26 17.896 2.558 5.122 1.00 0.00 C ATOM 402 O ARG A 26 18.967 1.955 5.081 1.00 0.00 O ATOM 403 CB ARG A 26 18.704 4.353 3.591 1.00 0.00 C ATOM 404 CG ARG A 26 18.376 5.846 3.667 1.00 0.00 C ATOM 405 CD ARG A 26 19.193 6.641 2.645 1.00 0.00 C ATOM 406 NE ARG A 26 20.113 7.564 3.345 1.00 0.00 N ATOM 407 CZ ARG A 26 19.715 8.633 4.047 1.00 0.00 C ATOM 408 NH1 ARG A 26 18.410 8.919 4.151 1.00 0.00 N ATOM 409 NH2 ARG A 26 20.621 9.416 4.648 1.00 0.00 N ATOM 0 H ARG A 26 15.634 4.428 3.714 1.00 0.00 H new ATOM 0 HA ARG A 26 17.171 2.924 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 26 19.544 4.128 4.248 1.00 0.00 H new ATOM 0 HB3 ARG A 26 19.014 4.096 2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 26 17.312 5.998 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.583 6.217 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.760 5.960 2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 26 18.526 7.204 1.992 1.00 0.00 H new ATOM 0 HE ARG A 26 21.114 7.374 3.290 1.00 0.00 H new ATOM 0 HH11 ARG A 26 17.719 8.322 3.695 1.00 0.00 H new ATOM 0 HH12 ARG A 26 18.107 9.733 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.614 9.198 4.571 1.00 0.00 H new ATOM 0 HH22 ARG A 26 20.317 10.230 5.182 1.00 0.00 H new ATOM 420 N ILE A 27 17.015 2.456 6.107 1.00 0.00 N ATOM 421 CA ILE A 27 17.264 1.593 7.248 1.00 0.00 C ATOM 422 C ILE A 27 16.138 0.563 7.358 1.00 0.00 C ATOM 423 O ILE A 27 16.396 -0.632 7.497 1.00 0.00 O ATOM 424 CB ILE A 27 17.462 2.426 8.516 1.00 0.00 C ATOM 425 CG1 ILE A 27 18.506 3.521 8.294 1.00 0.00 C ATOM 426 CG2 ILE A 27 17.811 1.533 9.709 1.00 0.00 C ATOM 427 CD1 ILE A 27 17.961 4.891 8.703 1.00 0.00 C ATOM 0 H ILE A 27 16.127 2.958 6.138 1.00 0.00 H new ATOM 0 HA ILE A 27 18.192 1.038 7.111 1.00 0.00 H new ATOM 0 HB ILE A 27 16.520 2.922 8.750 1.00 0.00 H new ATOM 0 HG12 ILE A 27 19.403 3.296 8.871 1.00 0.00 H new ATOM 0 HG13 ILE A 27 18.799 3.541 7.244 1.00 0.00 H new ATOM 0 HG21 ILE A 27 17.947 2.150 10.598 1.00 0.00 H new ATOM 0 HG22 ILE A 27 17.002 0.822 9.880 1.00 0.00 H new ATOM 0 HG23 ILE A 27 18.733 0.990 9.500 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.724 5.651 8.535 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.079 5.124 8.107 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.692 4.875 9.759 1.00 0.00 H new ATOM 438 N ALA A 28 14.912 1.063 7.293 1.00 0.00 N ATOM 439 CA ALA A 28 13.747 0.202 7.384 1.00 0.00 C ATOM 440 C ALA A 28 13.626 -0.338 8.811 1.00 0.00 C ATOM 441 O ALA A 28 13.354 -1.520 9.010 1.00 0.00 O ATOM 442 CB ALA A 28 13.857 -0.917 6.346 1.00 0.00 C ATOM 0 H ALA A 28 14.701 2.054 7.178 1.00 0.00 H new ATOM 0 HA ALA A 28 12.838 0.763 7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.982 -1.564 6.414 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.911 -0.483 5.348 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.757 -1.502 6.536 1.00 0.00 H new ATOM 448 N GLY A 29 13.838 0.556 9.766 1.00 0.00 N ATOM 449 CA GLY A 29 13.756 0.184 11.169 1.00 0.00 C ATOM 450 C GLY A 29 12.299 0.081 11.625 1.00 0.00 C ATOM 451 O GLY A 29 11.472 -0.527 10.945 1.00 0.00 O ATOM 0 H GLY A 29 14.066 1.536 9.596 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.258 -0.771 11.326 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.279 0.923 11.776 1.00 0.00 H new TER 455 GLY A 29