USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 LYS N :NH3+ 149:sc= 0 (180deg=-0.273) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 51:sc= 1.05 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.859 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0826 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.16 K(o=-3.2,f=-11!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -60:sc= 0.348 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00896 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.918 -12.012 -3.193 1.00 0.00 N ATOM 2 CA LYS A 1 11.502 -10.716 -3.801 1.00 0.00 C ATOM 3 C LYS A 1 10.445 -10.031 -2.917 1.00 0.00 C ATOM 4 O LYS A 1 9.270 -10.077 -3.221 1.00 0.00 O ATOM 5 CB LYS A 1 10.907 -11.091 -5.161 1.00 0.00 C ATOM 6 CG LYS A 1 11.984 -10.975 -6.242 1.00 0.00 C ATOM 7 CD LYS A 1 11.661 -11.936 -7.388 1.00 0.00 C ATOM 8 CE LYS A 1 12.121 -11.324 -8.713 1.00 0.00 C ATOM 9 NZ LYS A 1 10.912 -10.653 -9.267 1.00 0.00 N ATOM 0 H1 LYS A 1 12.177 -12.681 -3.946 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.737 -11.857 -2.571 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.131 -12.404 -2.638 1.00 0.00 H new ATOM 0 HA LYS A 1 12.333 -10.018 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.516 -12.108 -5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.069 -10.435 -5.396 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.032 -9.952 -6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.963 -11.208 -5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.158 -12.893 -7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.590 -12.134 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.932 -10.612 -8.559 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.494 -12.090 -9.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.148 -10.209 -10.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.159 -11.356 -9.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.583 -9.925 -8.601 1.00 0.00 H new ATOM 25 N PRO A 2 10.892 -9.415 -1.842 1.00 0.00 N ATOM 26 CA PRO A 2 9.946 -8.730 -0.928 1.00 0.00 C ATOM 27 C PRO A 2 9.432 -7.433 -1.560 1.00 0.00 C ATOM 28 O PRO A 2 10.115 -6.802 -2.344 1.00 0.00 O ATOM 29 CB PRO A 2 10.790 -8.428 0.307 1.00 0.00 C ATOM 30 CG PRO A 2 12.200 -8.377 -0.189 1.00 0.00 C ATOM 31 CD PRO A 2 12.286 -9.296 -1.379 1.00 0.00 C ATOM 0 HA PRO A 2 9.065 -9.330 -0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.498 -7.482 0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.667 -9.199 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 2 12.473 -7.359 -0.468 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.894 -8.691 0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.930 -8.884 -2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.699 -10.267 -1.104 1.00 0.00 H new ATOM 39 N TYR A 3 8.233 -7.037 -1.220 1.00 0.00 N ATOM 40 CA TYR A 3 7.659 -5.788 -1.785 1.00 0.00 C ATOM 41 C TYR A 3 8.150 -4.580 -1.004 1.00 0.00 C ATOM 42 O TYR A 3 8.596 -4.691 0.122 1.00 0.00 O ATOM 43 CB TYR A 3 6.145 -5.949 -1.658 1.00 0.00 C ATOM 44 CG TYR A 3 5.468 -5.435 -2.907 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.674 -6.084 -4.130 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.638 -4.312 -2.844 1.00 0.00 C ATOM 47 CE1 TYR A 3 5.051 -5.609 -5.290 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.014 -3.837 -4.004 1.00 0.00 C ATOM 49 CZ TYR A 3 4.221 -4.485 -5.227 1.00 0.00 C ATOM 50 OH TYR A 3 3.606 -4.016 -6.370 1.00 0.00 O ATOM 0 H TYR A 3 7.624 -7.533 -0.569 1.00 0.00 H new ATOM 0 HA TYR A 3 7.958 -5.628 -2.821 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.894 -6.998 -1.503 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.784 -5.403 -0.787 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.314 -6.952 -4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.478 -3.811 -1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.211 -6.110 -6.233 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.372 -2.970 -3.955 1.00 0.00 H new ATOM 0 HH TYR A 3 3.140 -4.753 -6.817 1.00 0.00 H new ATOM 60 N THR A 4 8.082 -3.425 -1.606 1.00 0.00 N ATOM 61 CA THR A 4 8.542 -2.187 -0.918 1.00 0.00 C ATOM 62 C THR A 4 8.229 -0.964 -1.781 1.00 0.00 C ATOM 63 O THR A 4 9.110 -0.403 -2.406 1.00 0.00 O ATOM 64 CB THR A 4 10.075 -2.310 -0.714 1.00 0.00 C ATOM 65 OG1 THR A 4 10.583 -3.491 -1.327 1.00 0.00 O ATOM 66 CG2 THR A 4 10.379 -2.339 0.781 1.00 0.00 C ATOM 0 H THR A 4 7.725 -3.285 -2.551 1.00 0.00 H new ATOM 0 HA THR A 4 8.034 -2.068 0.039 1.00 0.00 H new ATOM 0 HB THR A 4 10.558 -1.451 -1.181 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.551 -3.543 -1.185 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.455 -2.425 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.020 -1.419 1.243 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.879 -3.193 1.237 1.00 0.00 H new ATOM 74 N ALA A 5 6.982 -0.536 -1.817 1.00 0.00 N ATOM 75 CA ALA A 5 6.614 0.678 -2.630 1.00 0.00 C ATOM 76 C ALA A 5 7.618 1.802 -2.341 1.00 0.00 C ATOM 77 O ALA A 5 8.290 1.773 -1.325 1.00 0.00 O ATOM 78 CB ALA A 5 5.207 1.093 -2.150 1.00 0.00 C ATOM 0 H ALA A 5 6.206 -0.973 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 5 6.627 0.476 -3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.879 1.973 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.508 0.275 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.239 1.325 -1.085 1.00 0.00 H new ATOM 84 N ARG A 6 7.738 2.785 -3.200 1.00 0.00 N ATOM 85 CA ARG A 6 8.708 3.881 -2.927 1.00 0.00 C ATOM 86 C ARG A 6 8.159 4.855 -1.863 1.00 0.00 C ATOM 87 O ARG A 6 8.650 5.958 -1.716 1.00 0.00 O ATOM 88 CB ARG A 6 8.941 4.576 -4.278 1.00 0.00 C ATOM 89 CG ARG A 6 7.671 5.279 -4.766 1.00 0.00 C ATOM 90 CD ARG A 6 7.926 5.866 -6.155 1.00 0.00 C ATOM 91 NE ARG A 6 8.611 7.169 -5.912 1.00 0.00 N ATOM 92 CZ ARG A 6 8.667 8.102 -6.844 1.00 0.00 C ATOM 93 NH1 ARG A 6 8.127 7.925 -8.028 1.00 0.00 N ATOM 94 NH2 ARG A 6 9.278 9.225 -6.582 1.00 0.00 N ATOM 0 H ARG A 6 7.210 2.872 -4.069 1.00 0.00 H new ATOM 0 HA ARG A 6 9.645 3.501 -2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.748 5.303 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.260 3.842 -5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.841 4.573 -4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.387 6.069 -4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.547 5.201 -6.755 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.992 6.008 -6.700 1.00 0.00 H new ATOM 0 HE ARG A 6 9.046 7.343 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.650 7.050 -8.245 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.185 8.663 -8.730 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.704 9.372 -5.667 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.329 9.955 -7.292 1.00 0.00 H new ATOM 108 N ILE A 7 7.142 4.457 -1.126 1.00 0.00 N ATOM 109 CA ILE A 7 6.558 5.332 -0.090 1.00 0.00 C ATOM 110 C ILE A 7 6.893 4.785 1.293 1.00 0.00 C ATOM 111 O ILE A 7 6.537 3.671 1.611 1.00 0.00 O ATOM 112 CB ILE A 7 5.051 5.217 -0.337 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.705 5.835 -1.691 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.273 5.914 0.782 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.919 4.783 -2.785 1.00 0.00 C ATOM 0 H ILE A 7 6.695 3.544 -1.212 1.00 0.00 H new ATOM 0 HA ILE A 7 6.926 6.357 -0.134 1.00 0.00 H new ATOM 0 HB ILE A 7 4.770 4.164 -0.344 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.671 6.179 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.331 6.707 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.203 5.824 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.513 5.447 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.548 6.968 0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.675 5.213 -3.756 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.961 4.462 -2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.274 3.925 -2.596 1.00 0.00 H new ATOM 127 N LYS A 8 7.521 5.575 2.129 1.00 0.00 N ATOM 128 CA LYS A 8 7.841 5.142 3.538 1.00 0.00 C ATOM 129 C LYS A 8 8.811 3.950 3.616 1.00 0.00 C ATOM 130 O LYS A 8 9.810 4.009 4.308 1.00 0.00 O ATOM 131 CB LYS A 8 6.486 4.753 4.168 1.00 0.00 C ATOM 132 CG LYS A 8 6.657 4.521 5.675 1.00 0.00 C ATOM 133 CD LYS A 8 7.152 5.801 6.351 1.00 0.00 C ATOM 134 CE LYS A 8 7.080 5.636 7.872 1.00 0.00 C ATOM 135 NZ LYS A 8 7.571 6.930 8.424 1.00 0.00 N ATOM 0 H LYS A 8 7.833 6.518 1.897 1.00 0.00 H new ATOM 0 HA LYS A 8 8.346 5.955 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.754 5.542 3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.101 3.850 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.708 4.213 6.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.366 3.711 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.177 6.013 6.046 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.544 6.649 6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.061 5.429 8.199 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.698 4.804 8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.551 6.894 9.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.546 7.097 8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.959 7.703 8.093 1.00 0.00 H new ATOM 149 N GLY A 9 8.498 2.858 2.973 1.00 0.00 N ATOM 150 CA GLY A 9 9.352 1.648 3.063 1.00 0.00 C ATOM 151 C GLY A 9 8.608 0.637 3.943 1.00 0.00 C ATOM 152 O GLY A 9 9.208 -0.160 4.638 1.00 0.00 O ATOM 0 H GLY A 9 7.674 2.756 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.538 1.233 2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.323 1.893 3.494 1.00 0.00 H new ATOM 156 N ARG A 10 7.291 0.675 3.913 1.00 0.00 N ATOM 157 CA ARG A 10 6.476 -0.268 4.739 1.00 0.00 C ATOM 158 C ARG A 10 6.831 -1.713 4.366 1.00 0.00 C ATOM 159 O ARG A 10 6.670 -2.615 5.161 1.00 0.00 O ATOM 160 CB ARG A 10 5.000 0.077 4.386 1.00 0.00 C ATOM 161 CG ARG A 10 4.060 -1.117 4.644 1.00 0.00 C ATOM 162 CD ARG A 10 2.764 -0.626 5.293 1.00 0.00 C ATOM 163 NE ARG A 10 2.938 -0.883 6.758 1.00 0.00 N ATOM 164 CZ ARG A 10 2.172 -0.292 7.655 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.224 0.546 7.305 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.361 -0.550 8.921 1.00 0.00 N ATOM 0 H ARG A 10 6.747 1.325 3.346 1.00 0.00 H new ATOM 0 HA ARG A 10 6.656 -0.174 5.810 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.674 0.932 4.979 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.935 0.372 3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.838 -1.626 3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.550 -1.844 5.292 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.601 0.434 5.095 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.899 -1.160 4.899 1.00 0.00 H new ATOM 0 HE ARG A 10 3.664 -1.529 7.069 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.065 0.754 6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.646 0.989 8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.093 -1.201 9.205 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.777 -0.101 9.626 1.00 0.00 H new ATOM 180 N THR A 11 7.275 -1.919 3.142 1.00 0.00 N ATOM 181 CA THR A 11 7.631 -3.283 2.608 1.00 0.00 C ATOM 182 C THR A 11 6.377 -4.008 2.088 1.00 0.00 C ATOM 183 O THR A 11 6.470 -4.900 1.275 1.00 0.00 O ATOM 184 CB THR A 11 8.396 -4.065 3.719 1.00 0.00 C ATOM 185 OG1 THR A 11 9.497 -4.743 3.131 1.00 0.00 O ATOM 186 CG2 THR A 11 7.495 -5.091 4.421 1.00 0.00 C ATOM 0 H THR A 11 7.410 -1.168 2.465 1.00 0.00 H new ATOM 0 HA THR A 11 8.294 -3.203 1.746 1.00 0.00 H new ATOM 0 HB THR A 11 8.733 -3.346 4.466 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.985 -5.236 3.823 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.067 -5.614 5.188 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.652 -4.578 4.884 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.125 -5.811 3.691 1.00 0.00 H new ATOM 194 N PHE A 12 5.214 -3.594 2.520 1.00 0.00 N ATOM 195 CA PHE A 12 3.940 -4.194 2.037 1.00 0.00 C ATOM 196 C PHE A 12 3.935 -5.725 2.152 1.00 0.00 C ATOM 197 O PHE A 12 4.639 -6.421 1.448 1.00 0.00 O ATOM 198 CB PHE A 12 3.873 -3.744 0.593 1.00 0.00 C ATOM 199 CG PHE A 12 3.646 -2.256 0.567 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.699 -1.366 0.845 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.383 -1.768 0.260 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.468 0.024 0.805 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.156 -0.394 0.215 1.00 0.00 C ATOM 204 CZ PHE A 12 3.200 0.499 0.487 1.00 0.00 C ATOM 0 H PHE A 12 5.094 -2.847 3.204 1.00 0.00 H new ATOM 0 HA PHE A 12 3.080 -3.878 2.627 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.798 -3.995 0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.066 -4.260 0.073 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.680 -1.746 1.088 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.575 -2.455 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.270 0.715 1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.174 -0.017 -0.030 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.019 1.563 0.450 1.00 0.00 H new ATOM 214 N SER A 13 3.115 -6.252 3.026 1.00 0.00 N ATOM 215 CA SER A 13 3.030 -7.746 3.192 1.00 0.00 C ATOM 216 C SER A 13 2.820 -8.424 1.829 1.00 0.00 C ATOM 217 O SER A 13 3.200 -9.560 1.619 1.00 0.00 O ATOM 218 CB SER A 13 1.820 -7.979 4.097 1.00 0.00 C ATOM 219 OG SER A 13 2.107 -9.039 5.001 1.00 0.00 O ATOM 0 H SER A 13 2.497 -5.716 3.635 1.00 0.00 H new ATOM 0 HA SER A 13 3.943 -8.164 3.616 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.583 -7.069 4.649 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.944 -8.225 3.497 1.00 0.00 H new ATOM 0 HG SER A 13 1.334 -9.190 5.584 1.00 0.00 H new ATOM 225 N ASN A 14 2.228 -7.714 0.905 1.00 0.00 N ATOM 226 CA ASN A 14 1.987 -8.265 -0.459 1.00 0.00 C ATOM 227 C ASN A 14 1.488 -7.134 -1.360 1.00 0.00 C ATOM 228 O ASN A 14 1.096 -6.088 -0.877 1.00 0.00 O ATOM 229 CB ASN A 14 0.913 -9.348 -0.284 1.00 0.00 C ATOM 230 CG ASN A 14 -0.352 -8.748 0.347 1.00 0.00 C ATOM 231 OD1 ASN A 14 -0.390 -7.578 0.675 1.00 0.00 O ATOM 232 ND2 ASN A 14 -1.394 -9.511 0.530 1.00 0.00 N ATOM 0 H ASN A 14 1.896 -6.759 1.042 1.00 0.00 H new ATOM 0 HA ASN A 14 2.884 -8.684 -0.916 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.671 -9.789 -1.251 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.296 -10.151 0.346 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.241 -9.126 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.362 -10.493 0.255 1.00 0.00 H new ATOM 239 N GLU A 15 1.492 -7.323 -2.657 1.00 0.00 N ATOM 240 CA GLU A 15 1.007 -6.236 -3.568 1.00 0.00 C ATOM 241 C GLU A 15 -0.429 -5.839 -3.208 1.00 0.00 C ATOM 242 O GLU A 15 -0.867 -4.741 -3.491 1.00 0.00 O ATOM 243 CB GLU A 15 1.088 -6.810 -4.981 1.00 0.00 C ATOM 244 CG GLU A 15 0.722 -5.718 -5.988 1.00 0.00 C ATOM 245 CD GLU A 15 1.145 -6.154 -7.392 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.675 -7.189 -7.836 1.00 0.00 O ATOM 247 OE2 GLU A 15 1.931 -5.446 -8.000 1.00 0.00 O ATOM 0 H GLU A 15 1.807 -8.174 -3.122 1.00 0.00 H new ATOM 0 HA GLU A 15 1.609 -5.332 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.093 -7.182 -5.179 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.409 -7.657 -5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.351 -5.530 -5.962 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.216 -4.783 -5.722 1.00 0.00 H new ATOM 254 N LYS A 16 -1.149 -6.717 -2.564 1.00 0.00 N ATOM 255 CA LYS A 16 -2.542 -6.394 -2.149 1.00 0.00 C ATOM 256 C LYS A 16 -2.503 -5.347 -1.033 1.00 0.00 C ATOM 257 O LYS A 16 -3.411 -4.552 -0.882 1.00 0.00 O ATOM 258 CB LYS A 16 -3.133 -7.707 -1.637 1.00 0.00 C ATOM 259 CG LYS A 16 -4.657 -7.583 -1.552 1.00 0.00 C ATOM 260 CD LYS A 16 -5.289 -8.150 -2.825 1.00 0.00 C ATOM 261 CE LYS A 16 -5.386 -9.675 -2.715 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.771 -10.007 -3.152 1.00 0.00 N ATOM 0 H LYS A 16 -0.829 -7.650 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.139 -5.987 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.861 -8.525 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.722 -7.945 -0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.028 -8.120 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.941 -6.538 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.281 -7.722 -2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.691 -7.875 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.645 -10.164 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.204 -10.009 -1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.913 -11.036 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.455 -9.533 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.913 -9.684 -4.130 1.00 0.00 H new ATOM 276 N GLU A 17 -1.441 -5.336 -0.256 1.00 0.00 N ATOM 277 CA GLU A 17 -1.319 -4.332 0.850 1.00 0.00 C ATOM 278 C GLU A 17 -1.420 -2.920 0.288 1.00 0.00 C ATOM 279 O GLU A 17 -1.785 -1.996 0.989 1.00 0.00 O ATOM 280 CB GLU A 17 0.069 -4.535 1.451 1.00 0.00 C ATOM 281 CG GLU A 17 0.130 -3.876 2.829 1.00 0.00 C ATOM 282 CD GLU A 17 -0.195 -4.909 3.909 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.152 -5.645 3.728 1.00 0.00 O ATOM 284 OE2 GLU A 17 0.518 -4.947 4.898 1.00 0.00 O ATOM 0 H GLU A 17 -0.655 -5.980 -0.342 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.109 -4.461 1.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.288 -5.599 1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.827 -4.104 0.796 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.122 -3.458 2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.578 -3.049 2.879 1.00 0.00 H new ATOM 291 N LEU A 18 -1.113 -2.741 -0.981 1.00 0.00 N ATOM 292 CA LEU A 18 -1.208 -1.378 -1.581 1.00 0.00 C ATOM 293 C LEU A 18 -2.623 -0.860 -1.377 1.00 0.00 C ATOM 294 O LEU A 18 -2.822 0.253 -0.994 1.00 0.00 O ATOM 295 CB LEU A 18 -0.895 -1.537 -3.076 1.00 0.00 C ATOM 296 CG LEU A 18 0.236 -0.576 -3.487 1.00 0.00 C ATOM 297 CD1 LEU A 18 -0.134 0.875 -3.129 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.530 -0.973 -2.765 1.00 0.00 C ATOM 0 H LEU A 18 -0.804 -3.477 -1.616 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.515 -0.671 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.603 -2.566 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.788 -1.332 -3.666 1.00 0.00 H new ATOM 0 HG LEU A 18 0.382 -0.642 -4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.676 1.541 -3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.047 1.158 -3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.294 0.955 -2.054 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.332 -0.294 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.378 -0.915 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.802 -1.992 -3.039 1.00 0.00 H new ATOM 310 N ARG A 19 -3.601 -1.697 -1.588 1.00 0.00 N ATOM 311 CA ARG A 19 -5.031 -1.288 -1.370 1.00 0.00 C ATOM 312 C ARG A 19 -5.191 -0.660 0.020 1.00 0.00 C ATOM 313 O ARG A 19 -5.452 0.518 0.156 1.00 0.00 O ATOM 314 CB ARG A 19 -5.804 -2.603 -1.449 1.00 0.00 C ATOM 315 CG ARG A 19 -5.622 -3.231 -2.837 1.00 0.00 C ATOM 316 CD ARG A 19 -6.965 -3.261 -3.551 1.00 0.00 C ATOM 317 NE ARG A 19 -6.644 -3.096 -5.003 1.00 0.00 N ATOM 318 CZ ARG A 19 -7.498 -3.456 -5.941 1.00 0.00 C ATOM 319 NH1 ARG A 19 -8.671 -3.968 -5.645 1.00 0.00 N ATOM 320 NH2 ARG A 19 -7.169 -3.297 -7.194 1.00 0.00 N ATOM 0 H ARG A 19 -3.476 -2.658 -1.905 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.379 -0.550 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.451 -3.290 -0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.862 -2.426 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.900 -2.656 -3.418 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.224 -4.241 -2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.487 -4.200 -3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.616 -2.461 -3.199 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.745 -2.696 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.940 -4.096 -4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.312 -4.238 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.262 -2.899 -7.437 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.819 -3.571 -7.931 1.00 0.00 H new ATOM 334 N ASP A 20 -5.002 -1.439 1.054 1.00 0.00 N ATOM 335 CA ASP A 20 -5.101 -0.888 2.446 1.00 0.00 C ATOM 336 C ASP A 20 -4.135 0.291 2.602 1.00 0.00 C ATOM 337 O ASP A 20 -4.338 1.163 3.426 1.00 0.00 O ATOM 338 CB ASP A 20 -4.702 -2.047 3.367 1.00 0.00 C ATOM 339 CG ASP A 20 -4.768 -1.594 4.828 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.727 -0.927 5.179 1.00 0.00 O ATOM 341 OD2 ASP A 20 -3.857 -1.922 5.572 1.00 0.00 O ATOM 0 H ASP A 20 -4.783 -2.434 0.998 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.099 -0.519 2.681 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.368 -2.895 3.209 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.694 -2.384 3.126 1.00 0.00 H new ATOM 346 N PHE A 21 -3.102 0.332 1.797 1.00 0.00 N ATOM 347 CA PHE A 21 -2.141 1.462 1.876 1.00 0.00 C ATOM 348 C PHE A 21 -2.697 2.656 1.105 1.00 0.00 C ATOM 349 O PHE A 21 -2.708 3.758 1.595 1.00 0.00 O ATOM 350 CB PHE A 21 -0.864 0.971 1.208 1.00 0.00 C ATOM 351 CG PHE A 21 0.292 1.777 1.752 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.695 1.614 3.086 1.00 0.00 C ATOM 353 CD2 PHE A 21 0.940 2.711 0.938 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.746 2.380 3.601 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.989 3.483 1.463 1.00 0.00 C ATOM 356 CZ PHE A 21 2.390 3.315 2.790 1.00 0.00 C ATOM 0 H PHE A 21 -2.887 -0.371 1.090 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.963 1.773 2.906 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.715 -0.090 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.932 1.086 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.193 0.895 3.717 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.635 2.838 -0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.059 2.248 4.626 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.487 4.209 0.838 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.199 3.909 3.189 1.00 0.00 H new ATOM 366 N LEU A 22 -3.158 2.419 -0.109 1.00 0.00 N ATOM 367 CA LEU A 22 -3.732 3.488 -0.991 1.00 0.00 C ATOM 368 C LEU A 22 -4.576 4.474 -0.172 1.00 0.00 C ATOM 369 O LEU A 22 -4.605 5.660 -0.445 1.00 0.00 O ATOM 370 CB LEU A 22 -4.596 2.719 -2.015 1.00 0.00 C ATOM 371 CG LEU A 22 -3.766 2.129 -3.184 1.00 0.00 C ATOM 372 CD1 LEU A 22 -4.708 1.792 -4.334 1.00 0.00 C ATOM 373 CD2 LEU A 22 -2.686 3.099 -3.690 1.00 0.00 C ATOM 0 H LEU A 22 -3.157 1.492 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.963 4.089 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.121 1.911 -1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.356 3.389 -2.418 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.258 1.239 -2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.136 1.376 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.445 1.062 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.218 2.697 -4.664 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.135 2.635 -4.508 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.157 4.016 -4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.999 3.335 -2.877 1.00 0.00 H new ATOM 385 N GLU A 23 -5.209 3.992 0.865 1.00 0.00 N ATOM 386 CA GLU A 23 -5.995 4.894 1.751 1.00 0.00 C ATOM 387 C GLU A 23 -5.000 5.782 2.503 1.00 0.00 C ATOM 388 O GLU A 23 -5.045 6.995 2.434 1.00 0.00 O ATOM 389 CB GLU A 23 -6.730 3.962 2.705 1.00 0.00 C ATOM 390 CG GLU A 23 -8.148 3.707 2.187 1.00 0.00 C ATOM 391 CD GLU A 23 -8.969 4.993 2.285 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.975 5.589 3.350 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.580 5.360 1.295 1.00 0.00 O ATOM 0 H GLU A 23 -5.214 3.009 1.136 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.698 5.539 1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.190 3.019 2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.770 4.403 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.112 3.365 1.153 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.622 2.916 2.768 1.00 0.00 H new ATOM 400 N THR A 24 -4.062 5.162 3.173 1.00 0.00 N ATOM 401 CA THR A 24 -2.992 5.928 3.890 1.00 0.00 C ATOM 402 C THR A 24 -1.723 5.880 3.024 1.00 0.00 C ATOM 403 O THR A 24 -0.694 5.371 3.420 1.00 0.00 O ATOM 404 CB THR A 24 -2.779 5.197 5.225 1.00 0.00 C ATOM 405 OG1 THR A 24 -1.736 5.834 5.948 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.406 3.730 4.977 1.00 0.00 C ATOM 0 H THR A 24 -3.989 4.148 3.256 1.00 0.00 H new ATOM 0 HA THR A 24 -3.249 6.972 4.068 1.00 0.00 H new ATOM 0 HB THR A 24 -3.704 5.232 5.800 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.909 5.804 5.423 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.258 3.226 5.932 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.209 3.238 4.427 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.485 3.682 4.395 1.00 0.00 H new ATOM 414 N PHE A 25 -1.835 6.365 1.818 1.00 0.00 N ATOM 415 CA PHE A 25 -0.700 6.324 0.841 1.00 0.00 C ATOM 416 C PHE A 25 -0.582 7.666 0.116 1.00 0.00 C ATOM 417 O PHE A 25 0.496 8.199 -0.067 1.00 0.00 O ATOM 418 CB PHE A 25 -1.156 5.196 -0.081 1.00 0.00 C ATOM 419 CG PHE A 25 -0.470 5.190 -1.420 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.893 4.919 -1.515 1.00 0.00 C ATOM 421 CD2 PHE A 25 -1.228 5.395 -2.569 1.00 0.00 C ATOM 422 CE1 PHE A 25 1.500 4.853 -2.770 1.00 0.00 C ATOM 423 CE2 PHE A 25 -0.629 5.335 -3.824 1.00 0.00 C ATOM 424 CZ PHE A 25 0.740 5.061 -3.930 1.00 0.00 C ATOM 0 H PHE A 25 -2.684 6.799 1.457 1.00 0.00 H new ATOM 0 HA PHE A 25 0.288 6.157 1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.977 4.241 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.232 5.278 -0.235 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.478 4.761 -0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.285 5.601 -2.487 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.556 4.641 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.219 5.499 -4.714 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.209 5.010 -4.902 1.00 0.00 H new ATOM 434 N THR A 26 -1.691 8.203 -0.290 1.00 0.00 N ATOM 435 CA THR A 26 -1.685 9.513 -1.005 1.00 0.00 C ATOM 436 C THR A 26 -2.479 10.552 -0.207 1.00 0.00 C ATOM 437 O THR A 26 -3.085 11.447 -0.767 1.00 0.00 O ATOM 438 CB THR A 26 -2.359 9.235 -2.350 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.501 8.414 -2.146 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.374 8.522 -3.277 1.00 0.00 C ATOM 0 H THR A 26 -2.614 7.790 -0.158 1.00 0.00 H new ATOM 0 HA THR A 26 -0.678 9.912 -1.131 1.00 0.00 H new ATOM 0 HB THR A 26 -2.666 10.177 -2.805 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.934 8.237 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.854 8.324 -4.235 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.499 9.153 -3.433 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.065 7.580 -2.824 1.00 0.00 H new ATOM 448 N GLY A 27 -2.477 10.437 1.097 1.00 0.00 N ATOM 449 CA GLY A 27 -3.226 11.411 1.943 1.00 0.00 C ATOM 450 C GLY A 27 -4.730 11.173 1.791 1.00 0.00 C ATOM 451 O GLY A 27 -5.501 12.101 1.635 1.00 0.00 O ATOM 0 H GLY A 27 -1.986 9.707 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.934 11.301 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.977 12.431 1.648 1.00 0.00 H new ATOM 455 N ARG A 28 -5.149 9.933 1.836 1.00 0.00 N ATOM 456 CA ARG A 28 -6.603 9.623 1.695 1.00 0.00 C ATOM 457 C ARG A 28 -7.133 8.968 2.973 1.00 0.00 C ATOM 458 O ARG A 28 -6.573 9.229 4.025 1.00 0.00 O ATOM 459 CB ARG A 28 -6.685 8.651 0.520 1.00 0.00 C ATOM 460 CG ARG A 28 -8.044 8.792 -0.176 1.00 0.00 C ATOM 461 CD ARG A 28 -7.849 8.745 -1.694 1.00 0.00 C ATOM 462 NE ARG A 28 -7.473 10.142 -2.085 1.00 0.00 N ATOM 463 CZ ARG A 28 -7.453 10.519 -3.349 1.00 0.00 C ATOM 464 NH1 ARG A 28 -7.764 9.691 -4.319 1.00 0.00 N ATOM 465 NH2 ARG A 28 -7.118 11.745 -3.641 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.091 8.218 2.878 1.00 0.00 O ATOM 0 H ARG A 28 -4.545 9.121 1.965 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.202 10.518 1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.881 8.853 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.551 7.628 0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.711 7.990 0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.516 9.732 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.069 8.036 -1.969 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.761 8.427 -2.199 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.228 10.815 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.029 8.730 -4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.740 10.009 -5.288 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.876 12.399 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.098 12.050 -4.614 1.00 0.00 H new TER 480 ARG A 28