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+ -134:sc= 0.605 (180deg=-0.46) 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+ 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 -9.165 -5.631 0.780 1.00 0.00 N ATOM 2 CA ARG A 1 -9.351 -4.279 1.280 1.00 0.00 C ATOM 3 C ARG A 1 -10.523 -4.233 2.263 1.00 0.00 C ATOM 4 O ARG A 1 -10.340 -4.435 3.464 1.00 0.00 O ATOM 5 CB ARG A 1 -9.618 -3.300 0.135 1.00 0.00 C ATOM 6 CG ARG A 1 -8.320 -2.948 -0.598 1.00 0.00 C ATOM 7 CD ARG A 1 -8.336 -3.493 -2.028 1.00 0.00 C ATOM 8 NE ARG A 1 -6.982 -3.398 -2.618 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.712 -3.591 -3.917 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.702 -3.890 -4.768 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.454 -3.485 -4.363 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.366 -5.648 0.114 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.966 -6.271 1.575 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.029 -5.943 0.292 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.433 -3.985 1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.328 -3.739 -0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.076 -2.392 0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.191 -1.866 -0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.469 -3.360 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.670 -4.531 -2.027 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.046 -2.930 -2.633 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.205 -3.171 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.660 -3.971 -4.428 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.498 -4.037 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.700 -3.257 -3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.249 -3.632 -5.351 1.00 0.00 H new ATOM 22 N GLY A 2 -11.701 -3.967 1.719 1.00 0.00 N ATOM 23 CA GLY A 2 -12.902 -3.893 2.533 1.00 0.00 C ATOM 24 C GLY A 2 -12.611 -3.229 3.881 1.00 0.00 C ATOM 25 O GLY A 2 -12.359 -2.027 3.943 1.00 0.00 O ATOM 0 H GLY A 2 -11.850 -3.800 0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -13.670 -3.329 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.298 -4.895 2.695 1.00 0.00 H new ATOM 29 N LEU A 3 -12.654 -4.042 4.927 1.00 0.00 N ATOM 30 CA LEU A 3 -12.398 -3.549 6.268 1.00 0.00 C ATOM 31 C LEU A 3 -13.144 -2.228 6.473 1.00 0.00 C ATOM 32 O LEU A 3 -12.615 -1.301 7.082 1.00 0.00 O ATOM 33 CB LEU A 3 -10.893 -3.450 6.524 1.00 0.00 C ATOM 34 CG LEU A 3 -10.290 -4.541 7.414 1.00 0.00 C ATOM 35 CD1 LEU A 3 -10.805 -4.425 8.849 1.00 0.00 C ATOM 36 CD2 LEU A 3 -10.545 -5.930 6.825 1.00 0.00 C ATOM 0 H LEU A 3 -12.862 -5.039 4.872 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.780 -4.250 7.010 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.379 -3.468 5.563 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.685 -2.482 6.979 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.210 -4.397 7.447 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.361 -5.211 9.460 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.531 -3.452 9.256 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.890 -4.529 8.856 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.107 -6.687 7.475 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.619 -6.099 6.743 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.091 -5.995 5.836 1.00 0.00 H new ATOM 47 N ARG A 4 -14.362 -2.187 5.953 1.00 0.00 N ATOM 48 CA ARG A 4 -15.187 -0.996 6.070 1.00 0.00 C ATOM 49 C ARG A 4 -14.584 0.149 5.256 1.00 0.00 C ATOM 50 O ARG A 4 -15.126 0.533 4.221 1.00 0.00 O ATOM 51 CB ARG A 4 -15.319 -0.561 7.531 1.00 0.00 C ATOM 52 CG ARG A 4 -16.338 0.572 7.675 1.00 0.00 C ATOM 53 CD ARG A 4 -17.699 0.161 7.110 1.00 0.00 C ATOM 54 NE ARG A 4 -18.759 1.030 7.665 1.00 0.00 N ATOM 55 CZ ARG A 4 -20.063 0.904 7.376 1.00 0.00 C ATOM 56 NH1 ARG A 4 -20.471 -0.058 6.537 1.00 0.00 N ATOM 57 NH2 ARG A 4 -20.955 1.738 7.924 1.00 0.00 N ATOM 0 H ARG A 4 -14.798 -2.960 5.449 1.00 0.00 H new ATOM 0 HA ARG A 4 -16.177 -1.238 5.683 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.626 -1.411 8.141 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -14.349 -0.233 7.906 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -16.443 0.840 8.726 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -15.977 1.459 7.154 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -17.688 0.235 6.023 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -17.905 -0.881 7.356 1.00 0.00 H new ATOM 0 HE ARG A 4 -18.481 1.772 8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.791 -0.693 6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.462 -0.155 6.316 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.644 2.470 8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -21.946 1.641 7.704 1.00 0.00 H new ATOM 68 N ARG A 5 -13.469 0.665 5.755 1.00 0.00 N ATOM 69 CA ARG A 5 -12.786 1.759 5.086 1.00 0.00 C ATOM 70 C ARG A 5 -11.628 2.268 5.949 1.00 0.00 C ATOM 71 O ARG A 5 -10.613 2.722 5.423 1.00 0.00 O ATOM 72 CB ARG A 5 -13.746 2.915 4.801 1.00 0.00 C ATOM 73 CG ARG A 5 -12.981 4.182 4.416 1.00 0.00 C ATOM 74 CD ARG A 5 -12.825 5.115 5.618 1.00 0.00 C ATOM 75 NE ARG A 5 -13.194 6.498 5.238 1.00 0.00 N ATOM 76 CZ ARG A 5 -13.525 7.455 6.115 1.00 0.00 C ATOM 77 NH1 ARG A 5 -13.534 7.187 7.428 1.00 0.00 N ATOM 78 NH2 ARG A 5 -13.845 8.681 5.681 1.00 0.00 N ATOM 0 H ARG A 5 -13.022 0.345 6.614 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.400 1.380 4.140 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.426 2.638 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.358 3.109 5.682 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.998 3.914 4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.508 4.700 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.457 4.774 6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.796 5.090 5.977 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.196 6.737 4.246 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.289 6.254 7.760 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.786 7.916 8.096 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.837 8.887 4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.097 9.409 6.350 1.00 0.00 H new ATOM 89 N LEU A 6 -11.820 2.174 7.256 1.00 0.00 N ATOM 90 CA LEU A 6 -10.805 2.617 8.195 1.00 0.00 C ATOM 91 C LEU A 6 -9.681 1.582 8.251 1.00 0.00 C ATOM 92 O LEU A 6 -8.514 1.915 8.044 1.00 0.00 O ATOM 93 CB LEU A 6 -11.432 2.922 9.557 1.00 0.00 C ATOM 94 CG LEU A 6 -12.418 4.090 9.597 1.00 0.00 C ATOM 95 CD1 LEU A 6 -13.442 3.906 10.718 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.681 5.427 9.707 1.00 0.00 C ATOM 0 H LEU A 6 -12.664 1.797 7.687 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.358 3.553 7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.946 2.027 9.906 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.630 3.126 10.266 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.969 4.103 8.657 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.131 4.751 10.724 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.000 2.984 10.554 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.926 3.852 11.677 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.406 6.241 9.734 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.086 5.441 10.620 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.025 5.553 8.845 1.00 0.00 H new ATOM 107 N GLY A 7 -10.070 0.347 8.535 1.00 0.00 N ATOM 108 CA GLY A 7 -9.109 -0.738 8.622 1.00 0.00 C ATOM 109 C GLY A 7 -8.003 -0.578 7.579 1.00 0.00 C ATOM 110 O GLY A 7 -7.007 0.101 7.823 1.00 0.00 O ATOM 0 H GLY A 7 -11.038 0.075 8.708 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.671 -0.761 9.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.617 -1.691 8.474 1.00 0.00 H new ATOM 114 N ARG A 8 -8.214 -1.213 6.436 1.00 0.00 N ATOM 115 CA ARG A 8 -7.247 -1.150 5.352 1.00 0.00 C ATOM 116 C ARG A 8 -7.962 -0.954 4.014 1.00 0.00 C ATOM 117 O ARG A 8 -8.142 -1.906 3.257 1.00 0.00 O ATOM 118 CB ARG A 8 -6.405 -2.424 5.291 1.00 0.00 C ATOM 119 CG ARG A 8 -5.374 -2.455 6.423 1.00 0.00 C ATOM 120 CD ARG A 8 -5.814 -3.407 7.537 1.00 0.00 C ATOM 121 NE ARG A 8 -6.054 -2.648 8.784 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.819 -3.085 9.795 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.422 -4.279 9.710 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.981 -2.329 10.889 1.00 0.00 N ATOM 0 H ARG A 8 -9.042 -1.775 6.236 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.589 -0.303 5.543 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.054 -3.297 5.361 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.896 -2.482 4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.407 -2.770 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.242 -1.452 6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.722 -3.932 7.241 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.048 -4.164 7.704 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.610 -1.735 8.881 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.299 -4.854 8.877 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.004 -4.612 10.478 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.522 -1.420 10.953 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.563 -2.662 11.658 1.00 0.00 H new ATOM 135 N LYS A 9 -8.351 0.288 3.763 1.00 0.00 N ATOM 136 CA LYS A 9 -9.041 0.620 2.527 1.00 0.00 C ATOM 137 C LYS A 9 -8.323 1.786 1.845 1.00 0.00 C ATOM 138 O LYS A 9 -8.130 1.775 0.631 1.00 0.00 O ATOM 139 CB LYS A 9 -10.523 0.887 2.799 1.00 0.00 C ATOM 140 CG LYS A 9 -11.280 1.153 1.496 1.00 0.00 C ATOM 141 CD LYS A 9 -12.276 0.031 1.200 1.00 0.00 C ATOM 142 CE LYS A 9 -13.716 0.510 1.394 1.00 0.00 C ATOM 143 NZ LYS A 9 -14.588 -0.617 1.794 1.00 0.00 N ATOM 0 H LYS A 9 -8.202 1.076 4.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.012 -0.222 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.963 0.031 3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.626 1.744 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.809 2.104 1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.572 1.242 0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.140 -0.320 0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.080 -0.817 1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.747 1.289 2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.086 0.953 0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.463 -0.595 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.092 -1.516 1.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.822 -0.533 2.804 1.00 0.00 H new ATOM 153 N ILE A 10 -7.946 2.764 2.656 1.00 0.00 N ATOM 154 CA ILE A 10 -7.253 3.935 2.145 1.00 0.00 C ATOM 155 C ILE A 10 -6.145 3.489 1.188 1.00 0.00 C ATOM 156 O ILE A 10 -6.060 3.975 0.061 1.00 0.00 O ATOM 157 CB ILE A 10 -6.755 4.809 3.297 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.903 5.188 4.233 1.00 0.00 C ATOM 159 CG2 ILE A 10 -6.013 6.039 2.772 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.373 5.666 5.586 1.00 0.00 C ATOM 0 H ILE A 10 -8.107 2.770 3.663 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.937 4.562 1.573 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.041 4.229 3.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.505 5.974 3.776 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.557 4.329 4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.670 6.643 3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.155 5.721 2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.684 6.631 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.210 5.929 6.232 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.792 4.870 6.051 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.739 6.540 5.440 1.00 0.00 H new ATOM 171 N ALA A 11 -5.324 2.569 1.671 1.00 0.00 N ATOM 172 CA ALA A 11 -4.225 2.051 0.874 1.00 0.00 C ATOM 173 C ALA A 11 -3.683 0.778 1.525 1.00 0.00 C ATOM 174 O ALA A 11 -4.138 0.382 2.598 1.00 0.00 O ATOM 175 CB ALA A 11 -3.151 3.131 0.722 1.00 0.00 C ATOM 0 H ALA A 11 -5.398 2.168 2.606 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.568 1.788 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.326 2.743 0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.579 4.003 0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.782 3.418 1.707 1.00 0.00 H new ATOM 181 N HIS A 12 -2.719 0.171 0.848 1.00 0.00 N ATOM 182 CA HIS A 12 -2.109 -1.051 1.349 1.00 0.00 C ATOM 183 C HIS A 12 -0.635 -1.093 0.941 1.00 0.00 C ATOM 184 O HIS A 12 0.224 -1.451 1.743 1.00 0.00 O ATOM 185 CB HIS A 12 -2.891 -2.280 0.878 1.00 0.00 C ATOM 186 CG HIS A 12 -2.359 -2.896 -0.393 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.157 -2.516 -0.965 1.00 0.00 N ATOM 188 CD2 HIS A 12 -2.875 -3.870 -1.195 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.970 -3.233 -2.062 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.036 -4.074 -2.204 1.00 0.00 N ATOM 0 H HIS A 12 -2.345 0.501 -0.042 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.148 -1.063 2.438 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.877 -3.031 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.933 -1.998 0.725 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.809 -4.389 -1.037 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.123 -3.165 -2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.166 -4.747 -2.959 1.00 0.00 H new ATOM 197 N GLY A 13 -0.389 -0.724 -0.308 1.00 0.00 N ATOM 198 CA GLY A 13 0.965 -0.716 -0.833 1.00 0.00 C ATOM 199 C GLY A 13 1.714 0.544 -0.398 1.00 0.00 C ATOM 200 O GLY A 13 2.941 0.599 -0.470 1.00 0.00 O ATOM 0 H GLY A 13 -1.105 -0.428 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.499 -1.600 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.937 -0.769 -1.921 1.00 0.00 H new ATOM 204 N VAL A 14 0.945 1.528 0.046 1.00 0.00 N ATOM 205 CA VAL A 14 1.521 2.783 0.493 1.00 0.00 C ATOM 206 C VAL A 14 2.350 2.538 1.756 1.00 0.00 C ATOM 207 O VAL A 14 3.351 3.217 1.986 1.00 0.00 O ATOM 208 CB VAL A 14 0.416 3.823 0.697 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.273 3.632 2.051 1.00 0.00 C ATOM 210 CG2 VAL A 14 0.965 5.243 0.557 1.00 0.00 C ATOM 0 H VAL A 14 -0.072 1.480 0.105 1.00 0.00 H new ATOM 0 HA VAL A 14 2.193 3.186 -0.265 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.330 3.675 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.054 4.383 2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.716 2.637 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.460 3.739 2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.159 5.961 0.707 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.741 5.408 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.387 5.373 -0.440 1.00 0.00 H new ATOM 220 N LYS A 15 1.905 1.568 2.540 1.00 0.00 N ATOM 221 CA LYS A 15 2.595 1.225 3.772 1.00 0.00 C ATOM 222 C LYS A 15 4.015 0.764 3.444 1.00 0.00 C ATOM 223 O LYS A 15 4.913 0.862 4.280 1.00 0.00 O ATOM 224 CB LYS A 15 1.785 0.203 4.572 1.00 0.00 C ATOM 225 CG LYS A 15 0.759 0.898 5.470 1.00 0.00 C ATOM 226 CD LYS A 15 1.421 1.458 6.730 1.00 0.00 C ATOM 227 CE LYS A 15 0.701 2.717 7.216 1.00 0.00 C ATOM 228 NZ LYS A 15 1.480 3.379 8.287 1.00 0.00 N ATOM 0 H LYS A 15 1.075 1.008 2.346 1.00 0.00 H new ATOM 0 HA LYS A 15 2.685 2.100 4.416 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.275 -0.477 3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.456 -0.402 5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.277 1.705 4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.023 0.191 5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.411 0.703 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.466 1.689 6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.558 3.406 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.290 2.456 7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.977 4.232 8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.595 2.725 9.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.416 3.646 7.921 1.00 0.00 H new ATOM 238 N LYS A 16 4.177 0.270 2.226 1.00 0.00 N ATOM 239 CA LYS A 16 5.475 -0.208 1.777 1.00 0.00 C ATOM 240 C LYS A 16 6.058 0.785 0.769 1.00 0.00 C ATOM 241 O LYS A 16 7.255 1.068 0.793 1.00 0.00 O ATOM 242 CB LYS A 16 5.364 -1.635 1.240 1.00 0.00 C ATOM 243 CG LYS A 16 3.907 -2.001 0.949 1.00 0.00 C ATOM 244 CD LYS A 16 3.081 -2.034 2.237 1.00 0.00 C ATOM 245 CE LYS A 16 2.383 -3.386 2.406 1.00 0.00 C ATOM 246 NZ LYS A 16 1.694 -3.452 3.714 1.00 0.00 N ATOM 0 H LYS A 16 3.431 0.190 1.535 1.00 0.00 H new ATOM 0 HA LYS A 16 6.172 -0.261 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.955 -1.732 0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.780 -2.334 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.478 -1.277 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.864 -2.974 0.460 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.728 -1.845 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.338 -1.237 2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.663 -3.534 1.601 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.114 -4.191 2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.225 -4.375 3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.389 -3.332 4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.983 -2.695 3.770 1.00 0.00 H new ATOM 256 N TYR A 17 5.184 1.287 -0.092 1.00 0.00 N ATOM 257 CA TYR A 17 5.599 2.243 -1.105 1.00 0.00 C ATOM 258 C TYR A 17 5.692 3.654 -0.524 1.00 0.00 C ATOM 259 O TYR A 17 6.657 4.371 -0.776 1.00 0.00 O ATOM 260 CB TYR A 17 4.508 2.216 -2.178 1.00 0.00 C ATOM 261 CG TYR A 17 4.725 1.156 -3.261 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.781 1.275 -4.140 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.863 0.082 -3.357 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.985 0.276 -5.159 1.00 0.00 C ATOM 265 CE2 TYR A 17 4.067 -0.916 -4.375 1.00 0.00 C ATOM 266 CZ TYR A 17 5.118 -0.770 -5.225 1.00 0.00 C ATOM 267 OH TYR A 17 5.311 -1.712 -6.187 1.00 0.00 O ATOM 0 H TYR A 17 4.192 1.050 -0.109 1.00 0.00 H new ATOM 0 HA TYR A 17 6.582 1.984 -1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.545 2.039 -1.698 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.453 3.197 -2.650 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.455 2.116 -4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.036 -0.010 -2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.808 0.356 -5.854 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.400 -1.761 -4.461 1.00 0.00 H new ATOM 0 HH TYR A 17 4.617 -2.400 -6.115 1.00 0.00 H new ATOM 276 N GLY A 18 4.673 4.011 0.245 1.00 0.00 N ATOM 277 CA GLY A 18 4.628 5.324 0.865 1.00 0.00 C ATOM 278 C GLY A 18 5.955 5.652 1.552 1.00 0.00 C ATOM 279 O GLY A 18 6.541 6.705 1.306 1.00 0.00 O ATOM 0 H GLY A 18 3.873 3.414 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.409 6.079 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.819 5.358 1.594 1.00 0.00 H new ATOM 283 N PRO A 19 6.402 4.707 2.421 1.00 0.00 N ATOM 284 CA PRO A 19 7.648 4.885 3.146 1.00 0.00 C ATOM 285 C PRO A 19 8.851 4.660 2.228 1.00 0.00 C ATOM 286 O PRO A 19 9.378 5.606 1.644 1.00 0.00 O ATOM 287 CB PRO A 19 7.581 3.893 4.294 1.00 0.00 C ATOM 288 CG PRO A 19 6.520 2.876 3.906 1.00 0.00 C ATOM 289 CD PRO A 19 5.733 3.448 2.738 1.00 0.00 C ATOM 0 HA PRO A 19 7.775 5.900 3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.546 3.410 4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.320 4.393 5.227 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.982 1.929 3.628 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.859 2.673 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.741 2.770 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.689 3.611 3.006 1.00 0.00 H new ATOM 294 N THR A 20 9.253 3.400 2.132 1.00 0.00 N ATOM 295 CA THR A 20 10.385 3.038 1.295 1.00 0.00 C ATOM 296 C THR A 20 10.659 1.535 1.391 1.00 0.00 C ATOM 297 O THR A 20 11.239 0.948 0.480 1.00 0.00 O ATOM 298 CB THR A 20 11.577 3.901 1.712 1.00 0.00 C ATOM 299 OG1 THR A 20 12.529 3.707 0.671 1.00 0.00 O ATOM 300 CG2 THR A 20 12.279 3.365 2.963 1.00 0.00 C ATOM 0 H THR A 20 8.815 2.618 2.620 1.00 0.00 H new ATOM 0 HA THR A 20 10.178 3.233 0.243 1.00 0.00 H new ATOM 0 HB THR A 20 11.239 4.921 1.893 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.334 4.233 0.861 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.117 4.014 3.216 1.00 0.00 H new ATOM 0 HG22 THR A 20 11.574 3.342 3.794 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.646 2.357 2.771 1.00 0.00 H new ATOM 308 N VAL A 21 10.228 0.958 2.503 1.00 0.00 N ATOM 309 CA VAL A 21 10.420 -0.464 2.729 1.00 0.00 C ATOM 310 C VAL A 21 9.933 -1.242 1.506 1.00 0.00 C ATOM 311 O VAL A 21 9.613 -0.648 0.475 1.00 0.00 O ATOM 312 CB VAL A 21 9.723 -0.887 4.023 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.682 0.267 5.027 1.00 0.00 C ATOM 314 CG2 VAL A 21 8.316 -1.417 3.740 1.00 0.00 C ATOM 0 H VAL A 21 9.747 1.449 3.257 1.00 0.00 H new ATOM 0 HA VAL A 21 11.479 -0.690 2.857 1.00 0.00 H new ATOM 0 HB VAL A 21 10.303 -1.696 4.466 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.181 -0.061 5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.699 0.579 5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.137 1.106 4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.843 -1.711 4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.723 -0.637 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.379 -2.281 3.079 1.00 0.00 H new ATOM 324 N LEU A 22 9.889 -2.557 1.658 1.00 0.00 N ATOM 325 CA LEU A 22 9.444 -3.421 0.577 1.00 0.00 C ATOM 326 C LEU A 22 10.664 -4.000 -0.143 1.00 0.00 C ATOM 327 O LEU A 22 11.039 -5.148 0.090 1.00 0.00 O ATOM 328 CB LEU A 22 8.482 -2.673 -0.347 1.00 0.00 C ATOM 329 CG LEU A 22 7.495 -3.539 -1.131 1.00 0.00 C ATOM 330 CD1 LEU A 22 6.445 -2.675 -1.833 1.00 0.00 C ATOM 331 CD2 LEU A 22 8.229 -4.457 -2.110 1.00 0.00 C ATOM 0 H LEU A 22 10.154 -3.046 2.513 1.00 0.00 H new ATOM 0 HA LEU A 22 8.877 -4.264 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.914 -1.961 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.070 -2.093 -1.058 1.00 0.00 H new ATOM 0 HG LEU A 22 6.966 -4.179 -0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.756 -3.315 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.892 -2.100 -1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.939 -1.994 -2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.504 -5.062 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.801 -3.854 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.905 -5.110 -1.559 1.00 0.00 H new ATOM 342 N ARG A 23 11.251 -3.178 -0.999 1.00 0.00 N ATOM 343 CA ARG A 23 12.420 -3.593 -1.755 1.00 0.00 C ATOM 344 C ARG A 23 13.679 -3.464 -0.896 1.00 0.00 C ATOM 345 O ARG A 23 14.794 -3.592 -1.399 1.00 0.00 O ATOM 346 CB ARG A 23 12.585 -2.750 -3.021 1.00 0.00 C ATOM 347 CG ARG A 23 12.905 -1.296 -2.673 1.00 0.00 C ATOM 348 CD ARG A 23 11.730 -0.379 -3.015 1.00 0.00 C ATOM 349 NE ARG A 23 12.218 0.989 -3.296 1.00 0.00 N ATOM 350 CZ ARG A 23 11.421 2.045 -3.509 1.00 0.00 C ATOM 351 NH1 ARG A 23 10.089 1.896 -3.473 1.00 0.00 N ATOM 352 NH2 ARG A 23 11.952 3.249 -3.756 1.00 0.00 N ATOM 0 H ARG A 23 10.939 -2.225 -1.186 1.00 0.00 H new ATOM 0 HA ARG A 23 12.277 -4.635 -2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.383 -3.164 -3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.671 -2.793 -3.613 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.137 -1.215 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.792 -0.975 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.195 -0.768 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.022 -0.358 -2.187 1.00 0.00 H new ATOM 0 HE ARG A 23 13.226 1.138 -3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.683 0.980 -3.284 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.481 2.699 -3.635 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.965 3.364 -3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.343 4.051 -3.918 1.00 0.00 H new ATOM 363 N ILE A 24 13.459 -3.211 0.386 1.00 0.00 N ATOM 364 CA ILE A 24 14.562 -3.064 1.320 1.00 0.00 C ATOM 365 C ILE A 24 14.289 -3.911 2.565 1.00 0.00 C ATOM 366 O ILE A 24 15.178 -4.604 3.056 1.00 0.00 O ATOM 367 CB ILE A 24 14.811 -1.585 1.625 1.00 0.00 C ATOM 368 CG1 ILE A 24 13.492 -0.818 1.735 1.00 0.00 C ATOM 369 CG2 ILE A 24 15.751 -0.964 0.591 1.00 0.00 C ATOM 370 CD1 ILE A 24 13.623 0.360 2.702 1.00 0.00 C ATOM 0 H ILE A 24 12.533 -3.104 0.800 1.00 0.00 H new ATOM 0 HA ILE A 24 15.487 -3.436 0.879 1.00 0.00 H new ATOM 0 HB ILE A 24 15.306 -1.514 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.195 -0.454 0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.704 -1.489 2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.912 0.087 0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.706 -1.490 0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.306 -1.046 -0.401 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.672 0.889 2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.896 -0.009 3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.395 1.041 2.343 1.00 0.00 H new ATOM 381 N ILE A 25 13.055 -3.826 3.039 1.00 0.00 N ATOM 382 CA ILE A 25 12.653 -4.576 4.217 1.00 0.00 C ATOM 383 C ILE A 25 11.672 -5.676 3.806 1.00 0.00 C ATOM 384 O ILE A 25 11.536 -6.683 4.500 1.00 0.00 O ATOM 385 CB ILE A 25 12.103 -3.634 5.290 1.00 0.00 C ATOM 386 CG1 ILE A 25 12.511 -2.186 5.009 1.00 0.00 C ATOM 387 CG2 ILE A 25 12.530 -4.087 6.688 1.00 0.00 C ATOM 388 CD1 ILE A 25 12.015 -1.253 6.116 1.00 0.00 C ATOM 0 H ILE A 25 12.320 -3.249 2.629 1.00 0.00 H new ATOM 0 HA ILE A 25 13.515 -5.068 4.667 1.00 0.00 H new ATOM 0 HB ILE A 25 11.014 -3.675 5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 25 13.596 -2.119 4.930 1.00 0.00 H new ATOM 0 HG13 ILE A 25 12.102 -1.868 4.050 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.126 -3.401 7.432 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.150 -5.091 6.877 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.618 -4.092 6.752 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.318 -0.230 5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.928 -1.305 6.175 1.00 0.00 H new ATOM 0 HD13 ILE A 25 12.445 -1.559 7.070 1.00 0.00 H new ATOM 399 N ARG A 26 11.015 -5.449 2.678 1.00 0.00 N ATOM 400 CA ARG A 26 10.051 -6.408 2.166 1.00 0.00 C ATOM 401 C ARG A 26 9.152 -6.911 3.297 1.00 0.00 C ATOM 402 O ARG A 26 8.493 -7.940 3.159 1.00 0.00 O ATOM 403 CB ARG A 26 10.754 -7.601 1.514 1.00 0.00 C ATOM 404 CG ARG A 26 12.192 -7.244 1.127 1.00 0.00 C ATOM 405 CD ARG A 26 12.413 -7.423 -0.376 1.00 0.00 C ATOM 406 NE ARG A 26 13.016 -8.747 -0.648 1.00 0.00 N ATOM 407 CZ ARG A 26 13.542 -9.107 -1.824 1.00 0.00 C ATOM 408 NH1 ARG A 26 13.543 -8.242 -2.851 1.00 0.00 N ATOM 409 NH2 ARG A 26 14.070 -10.327 -1.978 1.00 0.00 N ATOM 0 H ARG A 26 11.132 -4.614 2.104 1.00 0.00 H new ATOM 0 HA ARG A 26 9.446 -5.901 1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.758 -8.446 2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.202 -7.914 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.404 -6.213 1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.889 -7.875 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.464 -7.332 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.064 -6.634 -0.752 1.00 0.00 H new ATOM 0 HE ARG A 26 13.031 -9.429 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.143 -7.311 -2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.944 -8.516 -3.748 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.072 -10.984 -1.198 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.471 -10.600 -2.876 1.00 0.00 H new ATOM 420 N ILE A 27 9.153 -6.163 4.389 1.00 0.00 N ATOM 421 CA ILE A 27 8.345 -6.519 5.543 1.00 0.00 C ATOM 422 C ILE A 27 7.354 -5.391 5.836 1.00 0.00 C ATOM 423 O ILE A 27 6.153 -5.632 5.959 1.00 0.00 O ATOM 424 CB ILE A 27 9.238 -6.877 6.732 1.00 0.00 C ATOM 425 CG1 ILE A 27 10.248 -7.962 6.354 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.398 -7.275 7.948 1.00 0.00 C ATOM 427 CD1 ILE A 27 11.672 -7.538 6.720 1.00 0.00 C ATOM 0 H ILE A 27 9.701 -5.310 4.500 1.00 0.00 H new ATOM 0 HA ILE A 27 7.757 -7.413 5.334 1.00 0.00 H new ATOM 0 HB ILE A 27 9.808 -5.990 7.009 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.998 -8.891 6.867 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.188 -8.163 5.284 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.057 -7.525 8.779 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.753 -6.443 8.233 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.784 -8.141 7.699 1.00 0.00 H new ATOM 0 HD11 ILE A 27 12.370 -8.327 6.441 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.927 -6.622 6.187 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.735 -7.362 7.794 1.00 0.00 H new ATOM 438 N ALA A 28 7.893 -4.185 5.938 1.00 0.00 N ATOM 439 CA ALA A 28 7.071 -3.019 6.213 1.00 0.00 C ATOM 440 C ALA A 28 6.402 -3.183 7.578 1.00 0.00 C ATOM 441 O ALA A 28 5.267 -2.754 7.772 1.00 0.00 O ATOM 442 CB ALA A 28 6.056 -2.832 5.084 1.00 0.00 C ATOM 0 H ALA A 28 8.889 -3.990 5.835 1.00 0.00 H new ATOM 0 HA ALA A 28 7.683 -2.118 6.253 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.439 -1.957 5.290 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.583 -2.690 4.141 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.421 -3.715 5.015 1.00 0.00 H new ATOM 448 N GLY A 29 7.135 -3.806 8.490 1.00 0.00 N ATOM 449 CA GLY A 29 6.625 -4.032 9.831 1.00 0.00 C ATOM 450 C GLY A 29 5.954 -2.773 10.383 1.00 0.00 C ATOM 451 O GLY A 29 6.398 -2.218 11.386 1.00 0.00 O ATOM 0 H GLY A 29 8.077 -4.161 8.326 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.909 -4.854 9.818 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.441 -4.331 10.489 1.00 0.00 H new TER 455 GLY A 29