USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.104 (180deg=-0.704) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 173:sc= 0 (180deg=-0.0579) USER MOD Single : A 22 SER OG : rot 81:sc= 1.27 USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.0777 (180deg=-0.564) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.074 1.954 -10.765 1.00 1.00 N ATOM 2 CA MET A 1 -4.700 0.724 -11.327 1.00 1.00 C ATOM 3 C MET A 1 -4.532 -0.419 -10.327 1.00 1.00 C ATOM 4 O MET A 1 -5.510 -0.920 -9.772 1.00 1.00 O ATOM 5 CB MET A 1 -4.017 0.382 -12.666 1.00 1.00 C ATOM 6 CG MET A 1 -4.727 -0.796 -13.348 1.00 1.00 C ATOM 7 SD MET A 1 -3.944 -1.120 -14.947 1.00 1.00 S ATOM 8 CE MET A 1 -5.127 -2.359 -15.532 1.00 1.00 C ATOM 0 H1 MET A 1 -4.183 2.738 -11.439 1.00 1.00 H new ATOM 0 H2 MET A 1 -4.539 2.201 -9.868 1.00 1.00 H new ATOM 0 H3 MET A 1 -3.062 1.782 -10.595 1.00 1.00 H new ATOM 0 HA MET A 1 -5.764 0.882 -11.505 1.00 1.00 H new ATOM 0 HB2 MET A 1 -4.033 1.253 -13.322 1.00 1.00 H new ATOM 0 HB3 MET A 1 -2.970 0.132 -12.493 1.00 1.00 H new ATOM 0 HG2 MET A 1 -4.673 -1.683 -12.717 1.00 1.00 H new ATOM 0 HG3 MET A 1 -5.784 -0.568 -13.487 1.00 1.00 H new ATOM 0 HE1 MET A 1 -4.832 -2.705 -16.523 1.00 1.00 H new ATOM 0 HE2 MET A 1 -5.141 -3.203 -14.842 1.00 1.00 H new ATOM 0 HE3 MET A 1 -6.122 -1.916 -15.584 1.00 1.00 H new ATOM 20 N LYS A 2 -3.282 -0.824 -10.105 1.00 1.00 N ATOM 21 CA LYS A 2 -2.983 -1.908 -9.169 1.00 1.00 C ATOM 22 C LYS A 2 -3.415 -1.512 -7.756 1.00 1.00 C ATOM 23 O LYS A 2 -4.024 -2.304 -7.036 1.00 1.00 O ATOM 24 CB LYS A 2 -1.471 -2.206 -9.209 1.00 1.00 C ATOM 25 CG LYS A 2 -1.129 -3.440 -8.342 1.00 1.00 C ATOM 26 CD LYS A 2 0.403 -3.722 -8.345 1.00 1.00 C ATOM 27 CE LYS A 2 0.881 -4.298 -9.696 1.00 1.00 C ATOM 28 NZ LYS A 2 2.280 -4.793 -9.544 1.00 1.00 N ATOM 0 H LYS A 2 -2.463 -0.420 -10.558 1.00 1.00 H new ATOM 0 HA LYS A 2 -3.532 -2.805 -9.456 1.00 1.00 H new ATOM 0 HB2 LYS A 2 -1.158 -2.382 -10.238 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -0.916 -1.339 -8.850 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -1.469 -3.275 -7.320 1.00 1.00 H new ATOM 0 HG3 LYS A 2 -1.663 -4.312 -8.719 1.00 1.00 H new ATOM 0 HD2 LYS A 2 0.942 -2.799 -8.133 1.00 1.00 H new ATOM 0 HD3 LYS A 2 0.644 -4.423 -7.546 1.00 1.00 H new ATOM 0 HE2 LYS A 2 0.226 -5.110 -10.012 1.00 1.00 H new ATOM 0 HE3 LYS A 2 0.835 -3.532 -10.470 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 2.611 -5.183 -10.450 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 2.898 -4.006 -9.260 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 2.308 -5.536 -8.816 1.00 1.00 H new ATOM 42 N PHE A 3 -3.090 -0.278 -7.369 1.00 1.00 N ATOM 43 CA PHE A 3 -3.439 0.236 -6.039 1.00 1.00 C ATOM 44 C PHE A 3 -3.296 1.759 -6.022 1.00 1.00 C ATOM 45 O PHE A 3 -2.514 2.324 -6.786 1.00 1.00 O ATOM 46 CB PHE A 3 -2.510 -0.398 -4.991 1.00 1.00 C ATOM 47 CG PHE A 3 -2.898 0.067 -3.587 1.00 1.00 C ATOM 48 CD1 PHE A 3 -3.916 -0.596 -2.882 1.00 1.00 C ATOM 49 CD2 PHE A 3 -2.243 1.161 -2.993 1.00 1.00 C ATOM 50 CE1 PHE A 3 -4.272 -0.174 -1.595 1.00 1.00 C ATOM 51 CE2 PHE A 3 -2.604 1.582 -1.705 1.00 1.00 C ATOM 52 CZ PHE A 3 -3.617 0.914 -1.008 1.00 1.00 C ATOM 0 H PHE A 3 -2.585 0.386 -7.956 1.00 1.00 H new ATOM 0 HA PHE A 3 -4.472 -0.021 -5.804 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -2.571 -1.485 -5.051 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -1.476 -0.124 -5.199 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -4.426 -1.434 -3.334 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -1.461 1.677 -3.530 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.053 -0.689 -1.055 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -2.100 2.422 -1.251 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.894 1.239 -0.016 1.00 1.00 H new ATOM 62 N TYR A 4 -4.062 2.423 -5.150 1.00 1.00 N ATOM 63 CA TYR A 4 -4.013 3.886 -5.051 1.00 1.00 C ATOM 64 C TYR A 4 -2.742 4.333 -4.319 1.00 1.00 C ATOM 65 O TYR A 4 -2.460 3.883 -3.211 1.00 1.00 O ATOM 66 CB TYR A 4 -5.246 4.395 -4.288 1.00 1.00 C ATOM 67 CG TYR A 4 -6.513 4.030 -5.060 1.00 1.00 C ATOM 68 CD1 TYR A 4 -6.852 4.754 -6.215 1.00 1.00 C ATOM 69 CD2 TYR A 4 -7.343 2.975 -4.633 1.00 1.00 C ATOM 70 CE1 TYR A 4 -8.005 4.429 -6.935 1.00 1.00 C ATOM 71 CE2 TYR A 4 -8.497 2.655 -5.357 1.00 1.00 C ATOM 72 CZ TYR A 4 -8.829 3.380 -6.507 1.00 1.00 C ATOM 73 OH TYR A 4 -9.966 3.061 -7.220 1.00 1.00 O ATOM 0 H TYR A 4 -4.717 1.976 -4.508 1.00 1.00 H new ATOM 0 HA TYR A 4 -4.005 4.302 -6.058 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -5.276 3.956 -3.291 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.186 5.476 -4.158 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -6.220 5.564 -6.548 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -7.089 2.413 -3.747 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -8.261 4.988 -7.823 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -9.133 1.847 -5.027 1.00 1.00 H new ATOM 0 HH TYR A 4 -10.423 2.309 -6.788 1.00 1.00 H new ATOM 83 N THR A 5 -1.996 5.237 -4.945 1.00 1.00 N ATOM 84 CA THR A 5 -0.759 5.759 -4.357 1.00 1.00 C ATOM 85 C THR A 5 -1.060 6.482 -3.052 1.00 1.00 C ATOM 86 O THR A 5 -0.179 6.688 -2.218 1.00 1.00 O ATOM 87 CB THR A 5 -0.070 6.726 -5.341 1.00 1.00 C ATOM 88 OG1 THR A 5 0.935 7.459 -4.654 1.00 1.00 O ATOM 89 CG2 THR A 5 -1.099 7.708 -5.927 1.00 1.00 C ATOM 0 H THR A 5 -2.223 5.626 -5.860 1.00 1.00 H new ATOM 0 HA THR A 5 -0.091 4.922 -4.153 1.00 1.00 H new ATOM 0 HB THR A 5 0.377 6.149 -6.151 1.00 1.00 H new ATOM 0 HG1 THR A 5 1.376 8.073 -5.278 1.00 1.00 H new ATOM 0 HG21 THR A 5 -0.601 8.386 -6.620 1.00 1.00 H new ATOM 0 HG22 THR A 5 -1.873 7.152 -6.456 1.00 1.00 H new ATOM 0 HG23 THR A 5 -1.553 8.283 -5.120 1.00 1.00 H new ATOM 97 N ILE A 6 -2.322 6.844 -2.889 1.00 1.00 N ATOM 98 CA ILE A 6 -2.798 7.533 -1.690 1.00 1.00 C ATOM 99 C ILE A 6 -3.000 6.506 -0.572 1.00 1.00 C ATOM 100 O ILE A 6 -3.513 5.413 -0.808 1.00 1.00 O ATOM 101 CB ILE A 6 -4.135 8.274 -1.995 1.00 1.00 C ATOM 102 CG1 ILE A 6 -4.001 9.181 -3.288 1.00 1.00 C ATOM 103 CG2 ILE A 6 -4.536 9.142 -0.778 1.00 1.00 C ATOM 104 CD1 ILE A 6 -4.561 8.469 -4.537 1.00 1.00 C ATOM 0 H ILE A 6 -3.050 6.670 -3.582 1.00 1.00 H new ATOM 0 HA ILE A 6 -2.062 8.272 -1.373 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.908 7.529 -2.183 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -4.534 10.119 -3.133 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -2.953 9.433 -3.450 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -5.471 9.660 -0.993 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -4.667 8.504 0.096 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -3.753 9.874 -0.580 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -4.453 9.119 -5.405 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.010 7.544 -4.706 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -5.616 8.241 -4.383 1.00 1.00 H new ATOM 116 N LYS A 7 -2.591 6.861 0.643 1.00 1.00 N ATOM 117 CA LYS A 7 -2.732 5.969 1.802 1.00 1.00 C ATOM 118 C LYS A 7 -4.184 5.983 2.297 1.00 1.00 C ATOM 119 O LYS A 7 -4.455 5.697 3.463 1.00 1.00 O ATOM 120 CB LYS A 7 -1.795 6.436 2.942 1.00 1.00 C ATOM 121 CG LYS A 7 -0.320 6.557 2.469 1.00 1.00 C ATOM 122 CD LYS A 7 0.312 5.172 2.209 1.00 1.00 C ATOM 123 CE LYS A 7 1.794 5.339 1.839 1.00 1.00 C ATOM 124 NZ LYS A 7 2.521 5.974 2.976 1.00 1.00 N ATOM 0 H LYS A 7 -2.158 7.760 0.856 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.462 4.956 1.504 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.135 7.400 3.319 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -1.853 5.731 3.771 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.278 7.153 1.557 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.262 7.087 3.223 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.217 4.546 3.096 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.219 4.665 1.403 1.00 1.00 H new ATOM 0 HE2 LYS A 7 2.234 4.369 1.608 1.00 1.00 H new ATOM 0 HE3 LYS A 7 1.890 5.953 0.944 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.536 5.758 2.903 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 2.383 7.004 2.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 2.152 5.603 3.875 1.00 1.00 H new ATOM 138 N LEU A 8 -5.111 6.333 1.401 1.00 1.00 N ATOM 139 CA LEU A 8 -6.518 6.407 1.722 1.00 1.00 C ATOM 140 C LEU A 8 -7.026 5.082 2.328 1.00 1.00 C ATOM 141 O LEU A 8 -6.322 4.075 2.265 1.00 1.00 O ATOM 142 CB LEU A 8 -7.284 6.785 0.419 1.00 1.00 C ATOM 143 CG LEU A 8 -6.986 5.809 -0.768 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.554 4.372 -0.519 1.00 1.00 C ATOM 145 CD2 LEU A 8 -7.593 6.381 -2.083 1.00 1.00 C ATOM 0 H LEU A 8 -4.895 6.571 0.433 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.692 7.169 2.482 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.355 6.787 0.621 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.013 7.799 0.126 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.902 5.725 -0.852 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -7.320 3.735 -1.372 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.103 3.953 0.381 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.635 4.425 -0.392 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -7.384 5.699 -2.907 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -8.671 6.491 -1.968 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -7.150 7.354 -2.295 1.00 1.00 H new ATOM 157 N PRO A 9 -8.222 5.035 2.903 1.00 1.00 N ATOM 158 CA PRO A 9 -8.781 3.777 3.476 1.00 1.00 C ATOM 159 C PRO A 9 -9.619 3.078 2.400 1.00 1.00 C ATOM 160 O PRO A 9 -9.446 1.892 2.120 1.00 1.00 O ATOM 161 CB PRO A 9 -9.624 4.296 4.665 1.00 1.00 C ATOM 162 CG PRO A 9 -10.129 5.663 4.223 1.00 1.00 C ATOM 163 CD PRO A 9 -9.178 6.151 3.088 1.00 1.00 C ATOM 0 HA PRO A 9 -8.048 3.038 3.801 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -10.452 3.622 4.886 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.023 4.371 5.572 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -11.156 5.598 3.865 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -10.126 6.364 5.058 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.728 6.359 2.170 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.665 7.071 3.368 1.00 1.00 H new ATOM 171 N LYS A 10 -10.495 3.864 1.782 1.00 1.00 N ATOM 172 CA LYS A 10 -11.357 3.407 0.700 1.00 1.00 C ATOM 173 C LYS A 10 -12.101 4.618 0.134 1.00 1.00 C ATOM 174 O LYS A 10 -13.246 4.515 -0.304 1.00 1.00 O ATOM 175 CB LYS A 10 -12.345 2.338 1.203 1.00 1.00 C ATOM 176 CG LYS A 10 -13.159 2.877 2.392 1.00 1.00 C ATOM 177 CD LYS A 10 -14.116 1.787 2.901 1.00 1.00 C ATOM 178 CE LYS A 10 -14.925 2.318 4.091 1.00 1.00 C ATOM 179 NZ LYS A 10 -15.859 1.258 4.566 1.00 1.00 N ATOM 0 H LYS A 10 -10.627 4.847 2.022 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.756 2.946 -0.084 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -13.017 2.047 0.396 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -11.800 1.443 1.503 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -12.488 3.189 3.193 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -13.724 3.758 2.089 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -14.789 1.479 2.101 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -13.550 0.904 3.199 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -14.254 2.615 4.897 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -15.484 3.206 3.797 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -16.409 1.616 5.373 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -16.506 0.995 3.796 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -15.315 0.422 4.861 1.00 1.00 H new ATOM 193 N PHE A 11 -11.426 5.773 0.176 1.00 1.00 N ATOM 194 CA PHE A 11 -11.994 7.040 -0.303 1.00 1.00 C ATOM 195 C PHE A 11 -12.589 6.890 -1.703 1.00 1.00 C ATOM 196 O PHE A 11 -13.809 6.846 -1.866 1.00 1.00 O ATOM 197 CB PHE A 11 -10.888 8.106 -0.303 1.00 1.00 C ATOM 198 CG PHE A 11 -11.465 9.498 -0.558 1.00 1.00 C ATOM 199 CD1 PHE A 11 -11.682 9.944 -1.873 1.00 1.00 C ATOM 200 CD2 PHE A 11 -11.779 10.342 0.524 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.206 11.222 -2.103 1.00 1.00 C ATOM 202 CE2 PHE A 11 -12.301 11.619 0.289 1.00 1.00 C ATOM 203 CZ PHE A 11 -12.514 12.060 -1.023 1.00 1.00 C ATOM 0 H PHE A 11 -10.477 5.856 0.540 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.803 7.341 0.362 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -10.368 8.095 0.655 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.150 7.869 -1.069 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.444 9.300 -2.707 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -11.617 10.004 1.537 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -12.373 11.562 -3.114 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -12.540 12.265 1.121 1.00 1.00 H new ATOM 0 HZ PHE A 11 -12.916 13.046 -1.202 1.00 1.00 H new ATOM 213 N LEU A 12 -11.718 6.783 -2.706 1.00 1.00 N ATOM 214 CA LEU A 12 -12.168 6.610 -4.084 1.00 1.00 C ATOM 215 C LEU A 12 -12.916 5.284 -4.190 1.00 1.00 C ATOM 216 O LEU A 12 -13.893 5.165 -4.896 1.00 1.00 O ATOM 217 CB LEU A 12 -10.963 6.563 -5.063 1.00 1.00 C ATOM 218 CG LEU A 12 -10.209 7.918 -5.145 1.00 1.00 C ATOM 219 CD1 LEU A 12 -8.917 7.725 -5.969 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.085 9.021 -5.813 1.00 1.00 C ATOM 0 H LEU A 12 -10.705 6.813 -2.591 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.808 7.452 -4.347 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.270 5.784 -4.744 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.317 6.287 -6.056 1.00 1.00 H new ATOM 0 HG LEU A 12 -9.974 8.241 -4.131 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.381 8.672 -6.032 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.284 6.981 -5.485 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.173 7.386 -6.973 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.525 9.955 -5.853 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.350 8.713 -6.824 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -11.994 9.167 -5.229 1.00 1.00 H new ATOM 232 N GLY A 13 -12.420 4.282 -3.490 1.00 1.00 N ATOM 233 CA GLY A 13 -13.015 2.943 -3.545 1.00 1.00 C ATOM 234 C GLY A 13 -14.529 2.948 -3.324 1.00 1.00 C ATOM 235 O GLY A 13 -15.274 2.383 -4.119 1.00 1.00 O ATOM 0 H GLY A 13 -11.609 4.360 -2.876 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.797 2.495 -4.514 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.546 2.312 -2.790 1.00 1.00 H new ATOM 239 N GLY A 14 -14.986 3.577 -2.248 1.00 1.00 N ATOM 240 CA GLY A 14 -16.424 3.633 -1.950 1.00 1.00 C ATOM 241 C GLY A 14 -17.132 4.700 -2.785 1.00 1.00 C ATOM 242 O GLY A 14 -18.276 4.524 -3.202 1.00 1.00 O ATOM 0 H GLY A 14 -14.393 4.054 -1.569 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.874 2.660 -2.145 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.568 3.845 -0.891 1.00 1.00 H new ATOM 246 N ILE A 15 -16.446 5.823 -2.989 1.00 1.00 N ATOM 247 CA ILE A 15 -16.994 6.964 -3.736 1.00 1.00 C ATOM 248 C ILE A 15 -16.991 6.722 -5.241 1.00 1.00 C ATOM 249 O ILE A 15 -18.019 6.849 -5.894 1.00 1.00 O ATOM 250 CB ILE A 15 -16.146 8.217 -3.389 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.280 8.523 -1.867 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.605 9.451 -4.215 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.262 9.588 -1.443 1.00 1.00 C ATOM 0 H ILE A 15 -15.498 5.972 -2.644 1.00 1.00 H new ATOM 0 HA ILE A 15 -18.035 7.109 -3.447 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.105 8.011 -3.638 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.290 8.869 -1.647 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.123 7.611 -1.291 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -15.993 10.314 -3.951 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.493 9.239 -5.278 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.651 9.667 -3.996 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.369 9.790 -0.377 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.253 9.228 -1.644 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.439 10.505 -2.006 1.00 1.00 H new ATOM 265 N VAL A 16 -15.826 6.428 -5.802 1.00 1.00 N ATOM 266 CA VAL A 16 -15.717 6.246 -7.252 1.00 1.00 C ATOM 267 C VAL A 16 -16.711 5.184 -7.752 1.00 1.00 C ATOM 268 O VAL A 16 -17.229 5.288 -8.854 1.00 1.00 O ATOM 269 CB VAL A 16 -14.237 5.902 -7.632 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.951 4.362 -7.574 1.00 1.00 C ATOM 271 CG2 VAL A 16 -13.908 6.447 -9.045 1.00 1.00 C ATOM 0 H VAL A 16 -14.952 6.311 -5.289 1.00 1.00 H new ATOM 0 HA VAL A 16 -15.983 7.177 -7.752 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.595 6.382 -6.894 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.912 4.174 -7.846 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -14.134 3.996 -6.564 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.608 3.843 -8.272 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.877 6.202 -9.298 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -14.579 5.994 -9.775 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -14.037 7.529 -9.057 1.00 1.00 H new ATOM 281 N ARG A 17 -17.007 4.189 -6.919 1.00 1.00 N ATOM 282 CA ARG A 17 -17.981 3.159 -7.290 1.00 1.00 C ATOM 283 C ARG A 17 -19.352 3.812 -7.393 1.00 1.00 C ATOM 284 O ARG A 17 -20.164 3.452 -8.245 1.00 1.00 O ATOM 285 CB ARG A 17 -17.986 2.028 -6.236 1.00 1.00 C ATOM 286 CG ARG A 17 -16.670 1.184 -6.295 1.00 1.00 C ATOM 287 CD ARG A 17 -16.700 0.147 -7.439 1.00 1.00 C ATOM 288 NE ARG A 17 -15.506 -0.703 -7.369 1.00 1.00 N ATOM 289 CZ ARG A 17 -15.165 -1.532 -8.363 1.00 1.00 C ATOM 290 NH1 ARG A 17 -15.901 -1.609 -9.441 1.00 1.00 N ATOM 291 NH2 ARG A 17 -14.092 -2.266 -8.256 1.00 1.00 N ATOM 0 H ARG A 17 -16.594 4.072 -5.994 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.716 2.716 -8.250 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -18.100 2.457 -5.241 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -18.845 1.377 -6.403 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -15.818 1.850 -6.431 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -16.525 0.671 -5.344 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.599 -0.465 -7.364 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -16.740 0.655 -8.402 1.00 1.00 H new ATOM 0 HE ARG A 17 -14.918 -0.661 -6.537 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -16.740 -1.035 -9.528 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -15.636 -2.243 -10.195 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -13.516 -2.207 -7.417 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -13.829 -2.899 -9.012 1.00 1.00 H new ATOM 305 N ALA A 18 -19.591 4.792 -6.523 1.00 1.00 N ATOM 306 CA ALA A 18 -20.860 5.519 -6.528 1.00 1.00 C ATOM 307 C ALA A 18 -21.005 6.279 -7.845 1.00 1.00 C ATOM 308 O ALA A 18 -22.089 6.346 -8.425 1.00 1.00 O ATOM 309 CB ALA A 18 -20.921 6.504 -5.338 1.00 1.00 C ATOM 0 H ALA A 18 -18.929 5.099 -5.811 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.679 4.807 -6.429 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.871 7.037 -5.356 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.833 5.951 -4.403 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.102 7.219 -5.415 1.00 1.00 H new ATOM 315 N MET A 19 -19.889 6.845 -8.309 1.00 1.00 N ATOM 316 CA MET A 19 -19.884 7.600 -9.566 1.00 1.00 C ATOM 317 C MET A 19 -20.308 6.685 -10.714 1.00 1.00 C ATOM 318 O MET A 19 -21.173 7.024 -11.522 1.00 1.00 O ATOM 319 CB MET A 19 -18.463 8.126 -9.858 1.00 1.00 C ATOM 320 CG MET A 19 -17.939 8.972 -8.685 1.00 1.00 C ATOM 321 SD MET A 19 -18.837 10.534 -8.580 1.00 1.00 S ATOM 322 CE MET A 19 -18.088 11.081 -7.024 1.00 1.00 C ATOM 0 H MET A 19 -18.985 6.797 -7.839 1.00 1.00 H new ATOM 0 HA MET A 19 -20.577 8.437 -9.476 1.00 1.00 H new ATOM 0 HB2 MET A 19 -17.790 7.287 -10.036 1.00 1.00 H new ATOM 0 HB3 MET A 19 -18.473 8.726 -10.768 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.050 8.419 -7.752 1.00 1.00 H new ATOM 0 HG3 MET A 19 -16.874 9.166 -8.816 1.00 1.00 H new ATOM 0 HE1 MET A 19 -18.401 12.103 -6.809 1.00 1.00 H new ATOM 0 HE2 MET A 19 -18.409 10.425 -6.215 1.00 1.00 H new ATOM 0 HE3 MET A 19 -17.002 11.045 -7.111 1.00 1.00 H new ATOM 332 N LEU A 20 -19.686 5.512 -10.747 1.00 1.00 N ATOM 333 CA LEU A 20 -19.974 4.507 -11.761 1.00 1.00 C ATOM 334 C LEU A 20 -21.398 3.984 -11.578 1.00 1.00 C ATOM 335 O LEU A 20 -22.135 3.802 -12.547 1.00 1.00 O ATOM 336 CB LEU A 20 -18.966 3.353 -11.615 1.00 1.00 C ATOM 337 CG LEU A 20 -17.509 3.832 -11.880 1.00 1.00 C ATOM 338 CD1 LEU A 20 -16.548 2.647 -11.666 1.00 1.00 C ATOM 339 CD2 LEU A 20 -17.336 4.403 -13.320 1.00 1.00 C ATOM 0 H LEU A 20 -18.972 5.233 -10.075 1.00 1.00 H new ATOM 0 HA LEU A 20 -19.887 4.946 -12.755 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -19.035 2.933 -10.612 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.221 2.555 -12.313 1.00 1.00 H new ATOM 0 HG LEU A 20 -17.281 4.638 -11.183 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -15.524 2.972 -11.849 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.637 2.287 -10.641 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -16.803 1.843 -12.356 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -16.305 4.725 -13.462 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -17.578 3.630 -14.049 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -18.004 5.253 -13.457 1.00 1.00 H new ATOM 351 N GLY A 21 -21.773 3.756 -10.325 1.00 1.00 N ATOM 352 CA GLY A 21 -23.110 3.263 -10.003 1.00 1.00 C ATOM 353 C GLY A 21 -24.170 4.261 -10.449 1.00 1.00 C ATOM 354 O GLY A 21 -25.325 3.903 -10.671 1.00 1.00 O ATOM 0 H GLY A 21 -21.172 3.904 -9.514 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -23.277 2.303 -10.492 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -23.192 3.092 -8.930 1.00 1.00 H new ATOM 358 N SER A 22 -23.759 5.524 -10.578 1.00 1.00 N ATOM 359 CA SER A 22 -24.657 6.605 -11.011 1.00 1.00 C ATOM 360 C SER A 22 -24.612 6.732 -12.531 1.00 1.00 C ATOM 361 O SER A 22 -25.569 7.183 -13.161 1.00 1.00 O ATOM 362 CB SER A 22 -24.205 7.928 -10.380 1.00 1.00 C ATOM 363 OG SER A 22 -24.219 7.799 -8.965 1.00 1.00 O ATOM 0 H SER A 22 -22.804 5.828 -10.388 1.00 1.00 H new ATOM 0 HA SER A 22 -25.675 6.376 -10.695 1.00 1.00 H new ATOM 0 HB2 SER A 22 -23.203 8.185 -10.724 1.00 1.00 H new ATOM 0 HB3 SER A 22 -24.866 8.737 -10.690 1.00 1.00 H new ATOM 0 HG SER A 22 -23.401 7.347 -8.670 1.00 1.00 H new ATOM 369 N PHE A 23 -23.476 6.339 -13.105 1.00 1.00 N ATOM 370 CA PHE A 23 -23.261 6.409 -14.548 1.00 1.00 C ATOM 371 C PHE A 23 -24.135 5.377 -15.264 1.00 1.00 C ATOM 372 O PHE A 23 -24.851 5.693 -16.213 1.00 1.00 O ATOM 373 CB PHE A 23 -21.753 6.154 -14.830 1.00 1.00 C ATOM 374 CG PHE A 23 -21.343 6.781 -16.161 1.00 1.00 C ATOM 375 CD1 PHE A 23 -21.304 8.178 -16.260 1.00 1.00 C ATOM 376 CD2 PHE A 23 -21.014 5.991 -17.275 1.00 1.00 C ATOM 377 CE1 PHE A 23 -20.936 8.786 -17.465 1.00 1.00 C ATOM 378 CE2 PHE A 23 -20.647 6.602 -18.481 1.00 1.00 C ATOM 379 CZ PHE A 23 -20.607 7.999 -18.575 1.00 1.00 C ATOM 0 H PHE A 23 -22.682 5.965 -12.585 1.00 1.00 H new ATOM 0 HA PHE A 23 -23.540 7.393 -14.924 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -21.151 6.572 -14.024 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -21.557 5.082 -14.851 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -21.558 8.786 -15.405 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -21.044 4.914 -17.202 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -20.906 9.863 -17.539 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -20.395 5.996 -19.338 1.00 1.00 H new ATOM 0 HZ PHE A 23 -20.322 8.469 -19.505 1.00 1.00 H new ATOM 389 N ARG A 24 -24.071 4.143 -14.770 1.00 1.00 N ATOM 390 CA ARG A 24 -24.848 3.029 -15.310 1.00 1.00 C ATOM 391 C ARG A 24 -24.772 2.958 -16.842 1.00 1.00 C ATOM 392 O ARG A 24 -25.690 3.385 -17.541 1.00 1.00 O ATOM 393 CB ARG A 24 -26.316 3.142 -14.842 1.00 1.00 C ATOM 394 CG ARG A 24 -26.358 3.481 -13.334 1.00 1.00 C ATOM 395 CD ARG A 24 -27.807 3.447 -12.817 1.00 1.00 C ATOM 396 NE ARG A 24 -28.337 2.085 -12.880 1.00 1.00 N ATOM 397 CZ ARG A 24 -29.579 1.797 -12.483 1.00 1.00 C ATOM 398 NH1 ARG A 24 -30.356 2.736 -12.008 1.00 1.00 N ATOM 399 NH2 ARG A 24 -30.018 0.571 -12.565 1.00 1.00 N ATOM 0 H ARG A 24 -23.477 3.886 -13.981 1.00 1.00 H new ATOM 0 HA ARG A 24 -24.415 2.104 -14.929 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -26.831 3.915 -15.413 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -26.840 2.205 -15.029 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.750 2.768 -12.777 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -25.928 4.468 -13.164 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -27.843 3.811 -11.790 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -28.429 4.114 -13.414 1.00 1.00 H new ATOM 0 HE ARG A 24 -27.743 1.336 -13.236 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -30.014 3.695 -11.939 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -31.304 2.510 -11.706 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -29.413 -0.164 -12.931 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -30.966 0.348 -12.263 1.00 1.00 H new ATOM 413 N LYS A 25 -23.668 2.409 -17.346 1.00 1.00 N ATOM 414 CA LYS A 25 -23.469 2.272 -18.788 1.00 1.00 C ATOM 415 C LYS A 25 -24.543 1.363 -19.388 1.00 1.00 C ATOM 416 O LYS A 25 -25.121 1.674 -20.429 1.00 1.00 O ATOM 417 CB LYS A 25 -22.067 1.695 -19.054 1.00 1.00 C ATOM 418 CG LYS A 25 -21.770 1.651 -20.566 1.00 1.00 C ATOM 419 CD LYS A 25 -20.334 1.154 -20.798 1.00 1.00 C ATOM 420 CE LYS A 25 -20.039 1.089 -22.301 1.00 1.00 C ATOM 421 NZ LYS A 25 -20.174 2.448 -22.897 1.00 1.00 N ATOM 0 H LYS A 25 -22.899 2.052 -16.779 1.00 1.00 H new ATOM 0 HA LYS A 25 -23.550 3.251 -19.259 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -21.317 2.304 -18.549 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -21.997 0.691 -18.636 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -22.479 0.991 -21.066 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -21.896 2.643 -21.000 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -19.625 1.822 -20.308 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -20.204 0.169 -20.350 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -19.032 0.706 -22.468 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -20.727 0.398 -22.787 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -19.721 2.463 -23.833 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -21.182 2.685 -22.996 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -19.714 3.146 -22.278 1.00 1.00 H new ATOM 435 N ASP A 26 -24.806 0.241 -18.717 1.00 1.00 N ATOM 436 CA ASP A 26 -25.813 -0.717 -19.178 1.00 1.00 C ATOM 437 C ASP A 26 -26.081 -1.765 -18.098 1.00 1.00 C ATOM 438 O ASP A 26 -25.685 -1.532 -16.968 1.00 1.00 O ATOM 439 CB ASP A 26 -25.334 -1.403 -20.470 1.00 1.00 C ATOM 440 CG ASP A 26 -24.019 -2.158 -20.240 1.00 1.00 C ATOM 441 OD1 ASP A 26 -23.457 -2.038 -19.162 1.00 1.00 O ATOM 442 OD2 ASP A 26 -23.591 -2.843 -21.154 1.00 1.00 O ATOM 0 H ASP A 26 -24.336 -0.027 -17.852 1.00 1.00 H new ATOM 0 HA ASP A 26 -26.739 -0.180 -19.383 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -26.098 -2.096 -20.822 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -25.196 -0.656 -21.252 1.00 1.00 H new TER 447 ASP A 26