USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -123:sc= 0.0871 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.441 (180deg=-0.742) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.298 0.781 -0.027 1.00 33.42 N ATOM 2 CA GLY A 1 2.073 0.377 -1.185 1.00 23.51 C ATOM 3 C GLY A 1 1.211 0.150 -2.410 1.00 55.45 C ATOM 4 O GLY A 1 -0.004 0.349 -2.368 1.00 0.22 O ATOM 0 H1 GLY A 1 1.654 1.691 0.328 1.00 33.42 H new ATOM 0 H2 GLY A 1 0.298 0.881 -0.296 1.00 33.42 H new ATOM 0 H3 GLY A 1 1.386 0.061 0.718 1.00 33.42 H new ATOM 0 HA2 GLY A 1 2.817 1.143 -1.405 1.00 23.51 H new ATOM 0 HA3 GLY A 1 2.617 -0.539 -0.953 1.00 23.51 H new ATOM 8 N ILE A 2 1.838 -0.264 -3.506 1.00 22.33 N ATOM 9 CA ILE A 2 1.119 -0.517 -4.748 1.00 44.43 C ATOM 10 C ILE A 2 0.043 -1.580 -4.555 1.00 5.21 C ATOM 11 O ILE A 2 -0.919 -1.650 -5.318 1.00 11.12 O ATOM 12 CB ILE A 2 2.074 -0.967 -5.870 1.00 3.23 C ATOM 13 CG1 ILE A 2 3.007 0.179 -6.265 1.00 44.44 C ATOM 14 CG2 ILE A 2 1.284 -1.454 -7.075 1.00 13.41 C ATOM 15 CD1 ILE A 2 4.098 -0.234 -7.229 1.00 32.33 C ATOM 0 H ILE A 2 2.843 -0.431 -3.559 1.00 22.33 H new ATOM 0 HA ILE A 2 0.649 0.423 -5.037 1.00 44.43 H new ATOM 0 HB ILE A 2 2.681 -1.794 -5.501 1.00 3.23 H new ATOM 0 HG12 ILE A 2 2.418 0.977 -6.716 1.00 44.44 H new ATOM 0 HG13 ILE A 2 3.465 0.590 -5.365 1.00 44.44 H new ATOM 0 HG21 ILE A 2 1.973 -1.768 -7.859 1.00 13.41 H new ATOM 0 HG22 ILE A 2 0.658 -2.297 -6.783 1.00 13.41 H new ATOM 0 HG23 ILE A 2 0.654 -0.646 -7.448 1.00 13.41 H new ATOM 0 HD11 ILE A 2 4.721 0.629 -7.465 1.00 32.33 H new ATOM 0 HD12 ILE A 2 4.712 -1.011 -6.773 1.00 32.33 H new ATOM 0 HD13 ILE A 2 3.648 -0.618 -8.145 1.00 32.33 H new ATOM 27 N GLY A 3 0.213 -2.406 -3.527 1.00 2.23 N ATOM 28 CA GLY A 3 -0.752 -3.454 -3.250 1.00 1.41 C ATOM 29 C GLY A 3 -2.175 -2.934 -3.203 1.00 40.43 C ATOM 30 O GLY A 3 -3.122 -3.669 -3.482 1.00 15.13 O ATOM 0 H GLY A 3 1.002 -2.368 -2.881 1.00 2.23 H new ATOM 0 HA2 GLY A 3 -0.676 -4.226 -4.016 1.00 1.41 H new ATOM 0 HA3 GLY A 3 -0.509 -3.925 -2.298 1.00 1.41 H new ATOM 34 N LYS A 4 -2.327 -1.662 -2.849 1.00 33.24 N ATOM 35 CA LYS A 4 -3.645 -1.043 -2.765 1.00 62.15 C ATOM 36 C LYS A 4 -4.085 -0.516 -4.127 1.00 73.14 C ATOM 37 O LYS A 4 -5.276 -0.496 -4.441 1.00 63.20 O ATOM 38 CB LYS A 4 -3.631 0.098 -1.745 1.00 74.44 C ATOM 39 CG LYS A 4 -2.663 1.215 -2.095 1.00 35.22 C ATOM 40 CD LYS A 4 -3.389 2.530 -2.324 1.00 72.12 C ATOM 41 CE LYS A 4 -3.184 3.490 -1.162 1.00 35.50 C ATOM 42 NZ LYS A 4 -4.466 4.105 -0.718 1.00 70.33 N ATOM 0 H LYS A 4 -1.553 -1.039 -2.616 1.00 33.24 H new ATOM 0 HA LYS A 4 -4.356 -1.803 -2.441 1.00 62.15 H new ATOM 0 HB2 LYS A 4 -4.636 0.512 -1.662 1.00 74.44 H new ATOM 0 HB3 LYS A 4 -3.370 -0.304 -0.766 1.00 74.44 H new ATOM 0 HG2 LYS A 4 -1.937 1.334 -1.291 1.00 35.22 H new ATOM 0 HG3 LYS A 4 -2.104 0.946 -2.991 1.00 35.22 H new ATOM 0 HD2 LYS A 4 -3.030 2.990 -3.245 1.00 72.12 H new ATOM 0 HD3 LYS A 4 -4.454 2.340 -2.457 1.00 72.12 H new ATOM 0 HE2 LYS A 4 -2.728 2.958 -0.327 1.00 35.50 H new ATOM 0 HE3 LYS A 4 -2.488 4.275 -1.458 1.00 35.50 H new ATOM 0 HZ1 LYS A 4 -4.284 4.753 0.075 1.00 70.33 H new ATOM 0 HZ2 LYS A 4 -4.889 4.634 -1.507 1.00 70.33 H new ATOM 0 HZ3 LYS A 4 -5.122 3.358 -0.412 1.00 70.33 H new ATOM 56 N PHE A 5 -3.118 -0.091 -4.934 1.00 21.44 N ATOM 57 CA PHE A 5 -3.406 0.435 -6.263 1.00 14.15 C ATOM 58 C PHE A 5 -3.907 -0.670 -7.188 1.00 51.44 C ATOM 59 O PHE A 5 -4.846 -0.470 -7.961 1.00 24.21 O ATOM 60 CB PHE A 5 -2.157 1.088 -6.858 1.00 31.21 C ATOM 61 CG PHE A 5 -2.409 1.784 -8.165 1.00 15.35 C ATOM 62 CD1 PHE A 5 -3.686 2.198 -8.509 1.00 10.32 C ATOM 63 CD2 PHE A 5 -1.370 2.024 -9.049 1.00 10.43 C ATOM 64 CE1 PHE A 5 -3.922 2.840 -9.710 1.00 63.23 C ATOM 65 CE2 PHE A 5 -1.600 2.666 -10.251 1.00 65.33 C ATOM 66 CZ PHE A 5 -2.877 3.073 -10.583 1.00 70.20 C ATOM 0 H PHE A 5 -2.128 -0.101 -4.690 1.00 21.44 H new ATOM 0 HA PHE A 5 -4.189 1.187 -6.167 1.00 14.15 H new ATOM 0 HB2 PHE A 5 -1.758 1.808 -6.143 1.00 31.21 H new ATOM 0 HB3 PHE A 5 -1.392 0.325 -7.003 1.00 31.21 H new ATOM 0 HD1 PHE A 5 -4.507 2.017 -7.831 1.00 10.32 H new ATOM 0 HD2 PHE A 5 -0.369 1.706 -8.796 1.00 10.43 H new ATOM 0 HE1 PHE A 5 -4.922 3.159 -9.966 1.00 63.23 H new ATOM 0 HE2 PHE A 5 -0.781 2.849 -10.931 1.00 65.33 H new ATOM 0 HZ PHE A 5 -3.058 3.572 -11.523 1.00 70.20 H new ATOM 76 N LEU A 6 -3.274 -1.835 -7.105 1.00 52.44 N ATOM 77 CA LEU A 6 -3.654 -2.972 -7.936 1.00 20.43 C ATOM 78 C LEU A 6 -4.893 -3.664 -7.377 1.00 73.52 C ATOM 79 O LEU A 6 -5.705 -4.209 -8.126 1.00 44.14 O ATOM 80 CB LEU A 6 -2.498 -3.969 -8.029 1.00 24.41 C ATOM 81 CG LEU A 6 -2.539 -4.937 -9.212 1.00 74.20 C ATOM 82 CD1 LEU A 6 -3.647 -5.962 -9.024 1.00 72.14 C ATOM 83 CD2 LEU A 6 -2.729 -4.177 -10.516 1.00 51.25 C ATOM 0 H LEU A 6 -2.496 -2.017 -6.471 1.00 52.44 H new ATOM 0 HA LEU A 6 -3.887 -2.600 -8.934 1.00 20.43 H new ATOM 0 HB2 LEU A 6 -1.564 -3.409 -8.076 1.00 24.41 H new ATOM 0 HB3 LEU A 6 -2.473 -4.553 -7.109 1.00 24.41 H new ATOM 0 HG LEU A 6 -1.587 -5.466 -9.258 1.00 74.20 H new ATOM 0 HD11 LEU A 6 -3.661 -6.643 -9.875 1.00 72.14 H new ATOM 0 HD12 LEU A 6 -3.468 -6.528 -8.110 1.00 72.14 H new ATOM 0 HD13 LEU A 6 -4.607 -5.451 -8.952 1.00 72.14 H new ATOM 0 HD21 LEU A 6 -2.756 -4.882 -11.347 1.00 51.25 H new ATOM 0 HD22 LEU A 6 -3.666 -3.622 -10.480 1.00 51.25 H new ATOM 0 HD23 LEU A 6 -1.901 -3.482 -10.656 1.00 51.25 H new ATOM 95 N LYS A 7 -5.035 -3.638 -6.056 1.00 43.13 N ATOM 96 CA LYS A 7 -6.177 -4.259 -5.396 1.00 24.10 C ATOM 97 C LYS A 7 -7.426 -3.397 -5.544 1.00 51.22 C ATOM 98 O LYS A 7 -8.526 -3.909 -5.755 1.00 65.40 O ATOM 99 CB LYS A 7 -5.873 -4.486 -3.913 1.00 53.42 C ATOM 100 CG LYS A 7 -6.998 -5.175 -3.161 1.00 31.13 C ATOM 101 CD LYS A 7 -6.548 -6.506 -2.581 1.00 42.50 C ATOM 102 CE LYS A 7 -6.377 -7.557 -3.666 1.00 71.35 C ATOM 103 NZ LYS A 7 -7.659 -8.250 -3.974 1.00 41.12 N ATOM 0 H LYS A 7 -4.372 -3.193 -5.421 1.00 43.13 H new ATOM 0 HA LYS A 7 -6.363 -5.221 -5.874 1.00 24.10 H new ATOM 0 HB2 LYS A 7 -4.967 -5.085 -3.824 1.00 53.42 H new ATOM 0 HB3 LYS A 7 -5.667 -3.525 -3.442 1.00 53.42 H new ATOM 0 HG2 LYS A 7 -7.350 -4.528 -2.358 1.00 31.13 H new ATOM 0 HG3 LYS A 7 -7.841 -5.336 -3.833 1.00 31.13 H new ATOM 0 HD2 LYS A 7 -5.605 -6.373 -2.050 1.00 42.50 H new ATOM 0 HD3 LYS A 7 -7.279 -6.852 -1.850 1.00 42.50 H new ATOM 0 HE2 LYS A 7 -5.992 -7.086 -4.571 1.00 71.35 H new ATOM 0 HE3 LYS A 7 -5.635 -8.290 -3.348 1.00 71.35 H new ATOM 0 HZ1 LYS A 7 -7.500 -8.959 -4.718 1.00 41.12 H new ATOM 0 HZ2 LYS A 7 -8.014 -8.721 -3.117 1.00 41.12 H new ATOM 0 HZ3 LYS A 7 -8.359 -7.555 -4.302 1.00 41.12 H new ATOM 117 N LYS A 8 -7.250 -2.084 -5.434 1.00 72.40 N ATOM 118 CA LYS A 8 -8.362 -1.150 -5.558 1.00 54.24 C ATOM 119 C LYS A 8 -8.665 -0.856 -7.024 1.00 72.44 C ATOM 120 O LYS A 8 -9.753 -0.391 -7.362 1.00 33.20 O ATOM 121 CB LYS A 8 -8.045 0.153 -4.821 1.00 53.35 C ATOM 122 CG LYS A 8 -9.122 1.214 -4.970 1.00 74.12 C ATOM 123 CD LYS A 8 -10.464 0.723 -4.453 1.00 21.51 C ATOM 124 CE LYS A 8 -11.549 0.848 -5.511 1.00 72.21 C ATOM 125 NZ LYS A 8 -12.581 1.853 -5.132 1.00 24.33 N ATOM 0 H LYS A 8 -6.347 -1.643 -5.259 1.00 72.40 H new ATOM 0 HA LYS A 8 -9.242 -1.610 -5.108 1.00 54.24 H new ATOM 0 HB2 LYS A 8 -7.904 -0.063 -3.762 1.00 53.35 H new ATOM 0 HB3 LYS A 8 -7.101 0.551 -5.193 1.00 53.35 H new ATOM 0 HG2 LYS A 8 -8.828 2.111 -4.426 1.00 74.12 H new ATOM 0 HG3 LYS A 8 -9.216 1.494 -6.019 1.00 74.12 H new ATOM 0 HD2 LYS A 8 -10.376 -0.318 -4.142 1.00 21.51 H new ATOM 0 HD3 LYS A 8 -10.747 1.297 -3.571 1.00 21.51 H new ATOM 0 HE2 LYS A 8 -11.098 1.132 -6.462 1.00 72.21 H new ATOM 0 HE3 LYS A 8 -12.024 -0.122 -5.660 1.00 72.21 H new ATOM 0 HZ1 LYS A 8 -13.407 1.755 -5.757 1.00 24.33 H new ATOM 0 HZ2 LYS A 8 -12.872 1.697 -4.146 1.00 24.33 H new ATOM 0 HZ3 LYS A 8 -12.186 2.810 -5.228 1.00 24.33 H new ATOM 139 N ALA A 9 -7.696 -1.133 -7.891 1.00 12.12 N ATOM 140 CA ALA A 9 -7.861 -0.902 -9.321 1.00 0.35 C ATOM 141 C ALA A 9 -9.058 -1.672 -9.867 1.00 15.13 C ATOM 142 O ALA A 9 -9.560 -1.373 -10.951 1.00 33.24 O ATOM 143 CB ALA A 9 -6.594 -1.292 -10.068 1.00 35.42 C ATOM 0 H ALA A 9 -6.789 -1.518 -7.628 1.00 12.12 H new ATOM 0 HA ALA A 9 -8.047 0.161 -9.473 1.00 0.35 H new ATOM 0 HB1 ALA A 9 -6.731 -1.114 -11.135 1.00 35.42 H new ATOM 0 HB2 ALA A 9 -5.759 -0.693 -9.705 1.00 35.42 H new ATOM 0 HB3 ALA A 9 -6.383 -2.348 -9.900 1.00 35.42 H new ATOM 149 N LYS A 10 -9.512 -2.665 -9.110 1.00 33.21 N ATOM 150 CA LYS A 10 -10.652 -3.479 -9.517 1.00 4.00 C ATOM 151 C LYS A 10 -11.757 -2.610 -10.109 1.00 64.34 C ATOM 152 O LYS A 10 -12.177 -2.813 -11.249 1.00 24.01 O ATOM 153 CB LYS A 10 -11.194 -4.268 -8.323 1.00 25.10 C ATOM 154 CG LYS A 10 -11.250 -3.463 -7.037 1.00 3.45 C ATOM 155 CD LYS A 10 -12.682 -3.222 -6.592 1.00 15.25 C ATOM 156 CE LYS A 10 -12.747 -2.763 -5.143 1.00 25.13 C ATOM 157 NZ LYS A 10 -12.897 -3.909 -4.204 1.00 61.42 N ATOM 0 H LYS A 10 -9.108 -2.926 -8.211 1.00 33.21 H new ATOM 0 HA LYS A 10 -10.313 -4.177 -10.282 1.00 4.00 H new ATOM 0 HB2 LYS A 10 -12.195 -4.628 -8.560 1.00 25.10 H new ATOM 0 HB3 LYS A 10 -10.569 -5.147 -8.165 1.00 25.10 H new ATOM 0 HG2 LYS A 10 -10.708 -3.991 -6.252 1.00 3.45 H new ATOM 0 HG3 LYS A 10 -10.748 -2.507 -7.183 1.00 3.45 H new ATOM 0 HD2 LYS A 10 -13.142 -2.470 -7.234 1.00 15.25 H new ATOM 0 HD3 LYS A 10 -13.260 -4.139 -6.710 1.00 15.25 H new ATOM 0 HE2 LYS A 10 -11.842 -2.208 -4.897 1.00 25.13 H new ATOM 0 HE3 LYS A 10 -13.585 -2.078 -5.016 1.00 25.13 H new ATOM 0 HZ1 LYS A 10 -12.937 -3.554 -3.227 1.00 61.42 H new ATOM 0 HZ2 LYS A 10 -13.774 -4.424 -4.422 1.00 61.42 H new ATOM 0 HZ3 LYS A 10 -12.085 -4.550 -4.306 1.00 61.42 H new ATOM 171 N LYS A 11 -12.223 -1.641 -9.329 1.00 72.05 N ATOM 172 CA LYS A 11 -13.278 -0.739 -9.777 1.00 45.21 C ATOM 173 C LYS A 11 -12.817 0.714 -9.707 1.00 62.43 C ATOM 174 O LYS A 11 -12.451 1.308 -10.720 1.00 52.42 O ATOM 175 CB LYS A 11 -14.535 -0.928 -8.925 1.00 44.31 C ATOM 176 CG LYS A 11 -15.288 -2.211 -9.229 1.00 31.11 C ATOM 177 CD LYS A 11 -16.562 -2.317 -8.408 1.00 32.43 C ATOM 178 CE LYS A 11 -16.259 -2.577 -6.940 1.00 73.40 C ATOM 179 NZ LYS A 11 -16.376 -4.022 -6.597 1.00 41.20 N ATOM 0 H LYS A 11 -11.887 -1.460 -8.383 1.00 72.05 H new ATOM 0 HA LYS A 11 -13.511 -0.979 -10.815 1.00 45.21 H new ATOM 0 HB2 LYS A 11 -14.254 -0.922 -7.872 1.00 44.31 H new ATOM 0 HB3 LYS A 11 -15.201 -0.080 -9.082 1.00 44.31 H new ATOM 0 HG2 LYS A 11 -15.534 -2.247 -10.290 1.00 31.11 H new ATOM 0 HG3 LYS A 11 -14.647 -3.068 -9.021 1.00 31.11 H new ATOM 0 HD2 LYS A 11 -17.136 -1.395 -8.504 1.00 32.43 H new ATOM 0 HD3 LYS A 11 -17.183 -3.122 -8.801 1.00 32.43 H new ATOM 0 HE2 LYS A 11 -15.252 -2.230 -6.710 1.00 73.40 H new ATOM 0 HE3 LYS A 11 -16.945 -2.000 -6.320 1.00 73.40 H new ATOM 0 HZ1 LYS A 11 -16.162 -4.158 -5.588 1.00 41.20 H new ATOM 0 HZ2 LYS A 11 -17.344 -4.348 -6.792 1.00 41.20 H new ATOM 0 HZ3 LYS A 11 -15.704 -4.570 -7.170 1.00 41.20 H new ATOM 193 N GLY A 12 -12.836 1.279 -8.504 1.00 22.22 N ATOM 194 CA GLY A 12 -12.416 2.656 -8.325 1.00 14.54 C ATOM 195 C GLY A 12 -10.914 2.825 -8.440 1.00 34.11 C ATOM 196 O GLY A 12 -10.219 2.960 -7.432 1.00 53.45 O ATOM 0 H GLY A 12 -13.135 0.808 -7.650 1.00 22.22 H new ATOM 0 HA2 GLY A 12 -12.907 3.282 -9.070 1.00 14.54 H new ATOM 0 HA3 GLY A 12 -12.744 3.008 -7.347 1.00 14.54 H new ATOM 200 N ILE A 13 -10.412 2.815 -9.670 1.00 32.20 N ATOM 201 CA ILE A 13 -8.983 2.967 -9.912 1.00 40.14 C ATOM 202 C ILE A 13 -8.631 4.416 -10.232 1.00 61.13 C ATOM 203 O ILE A 13 -7.580 4.914 -9.830 1.00 34.12 O ATOM 204 CB ILE A 13 -8.509 2.068 -11.070 1.00 33.14 C ATOM 205 CG1 ILE A 13 -6.983 1.959 -11.068 1.00 51.31 C ATOM 206 CG2 ILE A 13 -9.006 2.612 -12.401 1.00 3.33 C ATOM 207 CD1 ILE A 13 -6.310 2.893 -12.050 1.00 21.32 C ATOM 0 H ILE A 13 -10.974 2.703 -10.514 1.00 32.20 H new ATOM 0 HA ILE A 13 -8.474 2.665 -8.997 1.00 40.14 H new ATOM 0 HB ILE A 13 -8.925 1.070 -10.930 1.00 33.14 H new ATOM 0 HG12 ILE A 13 -6.613 2.171 -10.065 1.00 51.31 H new ATOM 0 HG13 ILE A 13 -6.700 0.933 -11.302 1.00 51.31 H new ATOM 0 HG21 ILE A 13 -8.663 1.966 -13.209 1.00 3.33 H new ATOM 0 HG22 ILE A 13 -10.096 2.642 -12.398 1.00 3.33 H new ATOM 0 HG23 ILE A 13 -8.616 3.619 -12.551 1.00 3.33 H new ATOM 0 HD11 ILE A 13 -5.229 2.762 -11.995 1.00 21.32 H new ATOM 0 HD12 ILE A 13 -6.652 2.667 -13.060 1.00 21.32 H new ATOM 0 HD13 ILE A 13 -6.564 3.924 -11.804 1.00 21.32 H new ATOM 219 N GLY A 14 -9.519 5.089 -10.958 1.00 62.33 N ATOM 220 CA GLY A 14 -9.285 6.475 -11.319 1.00 23.24 C ATOM 221 C GLY A 14 -8.916 7.330 -10.123 1.00 14.51 C ATOM 222 O GLY A 14 -8.309 8.390 -10.273 1.00 53.30 O ATOM 0 H GLY A 14 -10.396 4.699 -11.302 1.00 62.33 H new ATOM 0 HA2 GLY A 14 -8.486 6.525 -12.058 1.00 23.24 H new ATOM 0 HA3 GLY A 14 -10.180 6.881 -11.790 1.00 23.24 H new ATOM 226 N ALA A 15 -9.286 6.871 -8.932 1.00 21.31 N ATOM 227 CA ALA A 15 -8.990 7.601 -7.706 1.00 13.23 C ATOM 228 C ALA A 15 -7.604 7.250 -7.178 1.00 65.30 C ATOM 229 O ALA A 15 -6.850 8.125 -6.753 1.00 3.14 O ATOM 230 CB ALA A 15 -10.048 7.311 -6.651 1.00 3.42 C ATOM 0 H ALA A 15 -9.792 5.996 -8.790 1.00 21.31 H new ATOM 0 HA ALA A 15 -9.003 8.667 -7.935 1.00 13.23 H new ATOM 0 HB1 ALA A 15 -9.815 7.863 -5.740 1.00 3.42 H new ATOM 0 HB2 ALA A 15 -11.026 7.619 -7.022 1.00 3.42 H new ATOM 0 HB3 ALA A 15 -10.063 6.243 -6.434 1.00 3.42 H new ATOM 236 N VAL A 16 -7.273 5.962 -7.208 1.00 2.53 N ATOM 237 CA VAL A 16 -5.976 5.495 -6.733 1.00 10.24 C ATOM 238 C VAL A 16 -4.846 6.028 -7.607 1.00 31.44 C ATOM 239 O VAL A 16 -3.900 6.642 -7.112 1.00 14.44 O ATOM 240 CB VAL A 16 -5.909 3.957 -6.707 1.00 21.43 C ATOM 241 CG1 VAL A 16 -4.857 3.484 -5.714 1.00 52.54 C ATOM 242 CG2 VAL A 16 -7.272 3.370 -6.371 1.00 62.12 C ATOM 0 H VAL A 16 -7.885 5.224 -7.556 1.00 2.53 H new ATOM 0 HA VAL A 16 -5.855 5.874 -5.718 1.00 10.24 H new ATOM 0 HB VAL A 16 -5.622 3.607 -7.698 1.00 21.43 H new ATOM 0 HG11 VAL A 16 -4.824 2.394 -5.710 1.00 52.54 H new ATOM 0 HG12 VAL A 16 -3.882 3.875 -6.003 1.00 52.54 H new ATOM 0 HG13 VAL A 16 -5.111 3.843 -4.717 1.00 52.54 H new ATOM 0 HG21 VAL A 16 -7.206 2.282 -6.357 1.00 62.12 H new ATOM 0 HG22 VAL A 16 -7.590 3.727 -5.392 1.00 62.12 H new ATOM 0 HG23 VAL A 16 -7.997 3.680 -7.123 1.00 62.12 H new ATOM 252 N LEU A 17 -4.950 5.788 -8.909 1.00 52.31 N ATOM 253 CA LEU A 17 -3.937 6.244 -9.854 1.00 42.42 C ATOM 254 C LEU A 17 -3.829 7.766 -9.845 1.00 22.13 C ATOM 255 O LEU A 17 -2.763 8.325 -10.104 1.00 53.35 O ATOM 256 CB LEU A 17 -4.269 5.754 -11.265 1.00 11.14 C ATOM 257 CG LEU A 17 -5.032 6.736 -12.154 1.00 45.44 C ATOM 258 CD1 LEU A 17 -4.068 7.685 -12.851 1.00 23.34 C ATOM 259 CD2 LEU A 17 -5.876 5.987 -13.175 1.00 3.01 C ATOM 0 H LEU A 17 -5.726 5.280 -9.335 1.00 52.31 H new ATOM 0 HA LEU A 17 -2.977 5.828 -9.548 1.00 42.42 H new ATOM 0 HB2 LEU A 17 -3.337 5.491 -11.765 1.00 11.14 H new ATOM 0 HB3 LEU A 17 -4.856 4.839 -11.182 1.00 11.14 H new ATOM 0 HG LEU A 17 -5.698 7.325 -11.523 1.00 45.44 H new ATOM 0 HD11 LEU A 17 -4.629 8.377 -13.479 1.00 23.34 H new ATOM 0 HD12 LEU A 17 -3.507 8.247 -12.104 1.00 23.34 H new ATOM 0 HD13 LEU A 17 -3.377 7.112 -13.469 1.00 23.34 H new ATOM 0 HD21 LEU A 17 -6.412 6.702 -13.799 1.00 3.01 H new ATOM 0 HD22 LEU A 17 -5.229 5.372 -13.801 1.00 3.01 H new ATOM 0 HD23 LEU A 17 -6.592 5.349 -12.657 1.00 3.01 H new ATOM 271 N LYS A 18 -4.939 8.431 -9.541 1.00 64.35 N ATOM 272 CA LYS A 18 -4.969 9.888 -9.494 1.00 34.40 C ATOM 273 C LYS A 18 -4.012 10.418 -8.431 1.00 72.33 C ATOM 274 O LYS A 18 -3.164 11.265 -8.712 1.00 71.23 O ATOM 275 CB LYS A 18 -6.390 10.379 -9.207 1.00 0.13 C ATOM 276 CG LYS A 18 -7.099 10.939 -10.428 1.00 65.21 C ATOM 277 CD LYS A 18 -6.463 12.238 -10.895 1.00 62.52 C ATOM 278 CE LYS A 18 -5.631 12.031 -12.152 1.00 30.44 C ATOM 279 NZ LYS A 18 -4.429 12.909 -12.172 1.00 24.12 N ATOM 0 H LYS A 18 -5.830 7.984 -9.324 1.00 64.35 H new ATOM 0 HA LYS A 18 -4.649 10.265 -10.465 1.00 34.40 H new ATOM 0 HB2 LYS A 18 -6.976 9.553 -8.804 1.00 0.13 H new ATOM 0 HB3 LYS A 18 -6.351 11.148 -8.436 1.00 0.13 H new ATOM 0 HG2 LYS A 18 -7.069 10.207 -11.235 1.00 65.21 H new ATOM 0 HG3 LYS A 18 -8.149 11.111 -10.193 1.00 65.21 H new ATOM 0 HD2 LYS A 18 -7.241 12.976 -11.090 1.00 62.52 H new ATOM 0 HD3 LYS A 18 -5.833 12.641 -10.102 1.00 62.52 H new ATOM 0 HE2 LYS A 18 -5.320 10.988 -12.214 1.00 30.44 H new ATOM 0 HE3 LYS A 18 -6.244 12.234 -13.030 1.00 30.44 H new ATOM 0 HZ1 LYS A 18 -3.889 12.738 -13.044 1.00 24.12 H new ATOM 0 HZ2 LYS A 18 -4.726 13.905 -12.138 1.00 24.12 H new ATOM 0 HZ3 LYS A 18 -3.831 12.698 -11.347 1.00 24.12 H new ATOM 293 N VAL A 19 -4.153 9.913 -7.210 1.00 23.33 N ATOM 294 CA VAL A 19 -3.299 10.334 -6.106 1.00 24.44 C ATOM 295 C VAL A 19 -1.968 9.590 -6.126 1.00 43.31 C ATOM 296 O VAL A 19 -0.956 10.092 -5.634 1.00 31.14 O ATOM 297 CB VAL A 19 -3.983 10.100 -4.746 1.00 14.32 C ATOM 298 CG1 VAL A 19 -5.095 11.115 -4.526 1.00 50.15 C ATOM 299 CG2 VAL A 19 -4.522 8.680 -4.658 1.00 3.25 C ATOM 0 H VAL A 19 -4.850 9.212 -6.960 1.00 23.33 H new ATOM 0 HA VAL A 19 -3.118 11.401 -6.235 1.00 24.44 H new ATOM 0 HB VAL A 19 -3.241 10.232 -3.958 1.00 14.32 H new ATOM 0 HG11 VAL A 19 -5.567 10.934 -3.560 1.00 50.15 H new ATOM 0 HG12 VAL A 19 -4.677 12.122 -4.543 1.00 50.15 H new ATOM 0 HG13 VAL A 19 -5.839 11.017 -5.317 1.00 50.15 H new ATOM 0 HG21 VAL A 19 -5.002 8.532 -3.691 1.00 3.25 H new ATOM 0 HG22 VAL A 19 -5.250 8.517 -5.453 1.00 3.25 H new ATOM 0 HG23 VAL A 19 -3.701 7.972 -4.768 1.00 3.25 H new ATOM 309 N LEU A 20 -1.975 8.392 -6.699 1.00 65.12 N ATOM 310 CA LEU A 20 -0.767 7.578 -6.785 1.00 41.01 C ATOM 311 C LEU A 20 0.384 8.373 -7.394 1.00 14.32 C ATOM 312 O LEU A 20 1.553 8.104 -7.118 1.00 44.42 O ATOM 313 CB LEU A 20 -1.032 6.323 -7.619 1.00 51.41 C ATOM 314 CG LEU A 20 0.158 5.384 -7.815 1.00 21.42 C ATOM 315 CD1 LEU A 20 -0.015 4.123 -6.982 1.00 61.33 C ATOM 316 CD2 LEU A 20 0.326 5.034 -9.286 1.00 53.44 C ATOM 0 H LEU A 20 -2.803 7.962 -7.111 1.00 65.12 H new ATOM 0 HA LEU A 20 -0.485 7.283 -5.774 1.00 41.01 H new ATOM 0 HB2 LEU A 20 -1.839 5.761 -7.148 1.00 51.41 H new ATOM 0 HB3 LEU A 20 -1.391 6.632 -8.601 1.00 51.41 H new ATOM 0 HG LEU A 20 1.059 5.897 -7.479 1.00 21.42 H new ATOM 0 HD11 LEU A 20 0.841 3.466 -7.134 1.00 61.33 H new ATOM 0 HD12 LEU A 20 -0.085 4.390 -5.928 1.00 61.33 H new ATOM 0 HD13 LEU A 20 -0.926 3.608 -7.287 1.00 61.33 H new ATOM 0 HD21 LEU A 20 1.178 4.365 -9.406 1.00 53.44 H new ATOM 0 HD22 LEU A 20 -0.576 4.541 -9.648 1.00 53.44 H new ATOM 0 HD23 LEU A 20 0.497 5.945 -9.860 1.00 53.44 H new ATOM 328 N THR A 21 0.044 9.356 -8.222 1.00 50.21 N ATOM 329 CA THR A 21 1.048 10.192 -8.869 1.00 33.30 C ATOM 330 C THR A 21 1.945 10.869 -7.840 1.00 2.31 C ATOM 331 O THR A 21 3.126 11.112 -8.093 1.00 73.03 O ATOM 332 CB THR A 21 0.395 11.270 -9.754 1.00 1.41 C ATOM 333 OG1 THR A 21 -0.475 10.658 -10.712 1.00 63.43 O ATOM 334 CG2 THR A 21 1.453 12.092 -10.474 1.00 43.24 C ATOM 0 H THR A 21 -0.919 9.593 -8.460 1.00 50.21 H new ATOM 0 HA THR A 21 1.651 9.535 -9.496 1.00 33.30 H new ATOM 0 HB THR A 21 -0.184 11.934 -9.112 1.00 1.41 H new ATOM 0 HG1 THR A 21 -0.887 11.351 -11.269 1.00 63.43 H new ATOM 0 HG21 THR A 21 0.968 12.847 -11.093 1.00 43.24 H new ATOM 0 HG22 THR A 21 2.095 12.581 -9.741 1.00 43.24 H new ATOM 0 HG23 THR A 21 2.055 11.438 -11.105 1.00 43.24 H new ATOM 342 N THR A 22 1.379 11.173 -6.676 1.00 31.10 N ATOM 343 CA THR A 22 2.128 11.823 -5.608 1.00 51.22 C ATOM 344 C THR A 22 3.324 10.980 -5.183 1.00 62.51 C ATOM 345 O THR A 22 4.347 11.509 -4.751 1.00 64.23 O ATOM 346 CB THR A 22 1.238 12.088 -4.379 1.00 3.31 C ATOM 347 OG1 THR A 22 1.852 13.067 -3.532 1.00 74.22 O ATOM 348 CG2 THR A 22 1.004 10.806 -3.594 1.00 0.40 C ATOM 0 H THR A 22 0.404 10.979 -6.449 1.00 31.10 H new ATOM 0 HA THR A 22 2.481 12.775 -6.004 1.00 51.22 H new ATOM 0 HB THR A 22 0.276 12.462 -4.728 1.00 3.31 H new ATOM 0 HG1 THR A 22 1.280 13.231 -2.754 1.00 74.22 H new ATOM 0 HG21 THR A 22 0.373 11.018 -2.731 1.00 0.40 H new ATOM 0 HG22 THR A 22 0.511 10.073 -4.233 1.00 0.40 H new ATOM 0 HG23 THR A 22 1.960 10.407 -3.255 1.00 0.40 H new ATOM 356 N GLY A 23 3.189 9.663 -5.309 1.00 32.21 N ATOM 357 CA GLY A 23 4.267 8.767 -4.934 1.00 22.01 C ATOM 358 C GLY A 23 5.018 8.228 -6.136 1.00 12.25 C ATOM 359 O GLY A 23 6.238 8.062 -6.092 1.00 14.12 O ATOM 0 H GLY A 23 2.352 9.201 -5.664 1.00 32.21 H new ATOM 0 HA2 GLY A 23 4.963 9.294 -4.281 1.00 22.01 H new ATOM 0 HA3 GLY A 23 3.860 7.934 -4.360 1.00 22.01 H new ATOM 363 N LEU A 24 4.289 7.953 -7.211 1.00 60.34 N ATOM 364 CA LEU A 24 4.893 7.427 -8.431 1.00 3.41 C ATOM 365 C LEU A 24 5.822 8.457 -9.066 1.00 2.44 C ATOM 366 O LEU A 24 6.998 8.183 -9.307 1.00 13.15 O ATOM 367 CB LEU A 24 3.807 7.021 -9.428 1.00 34.02 C ATOM 368 CG LEU A 24 4.227 6.026 -10.510 1.00 32.31 C ATOM 369 CD1 LEU A 24 4.102 4.598 -10.000 1.00 53.40 C ATOM 370 CD2 LEU A 24 3.391 6.220 -11.767 1.00 2.12 C ATOM 0 H LEU A 24 3.279 8.085 -7.264 1.00 60.34 H new ATOM 0 HA LEU A 24 5.481 6.548 -8.166 1.00 3.41 H new ATOM 0 HB2 LEU A 24 2.973 6.592 -8.872 1.00 34.02 H new ATOM 0 HB3 LEU A 24 3.435 7.922 -9.916 1.00 34.02 H new ATOM 0 HG LEU A 24 5.272 6.211 -10.760 1.00 32.31 H new ATOM 0 HD11 LEU A 24 4.405 3.904 -10.784 1.00 53.40 H new ATOM 0 HD12 LEU A 24 4.744 4.465 -9.129 1.00 53.40 H new ATOM 0 HD13 LEU A 24 3.067 4.401 -9.721 1.00 53.40 H new ATOM 0 HD21 LEU A 24 3.704 5.503 -12.526 1.00 2.12 H new ATOM 0 HD22 LEU A 24 2.338 6.063 -11.532 1.00 2.12 H new ATOM 0 HD23 LEU A 24 3.531 7.233 -12.144 1.00 2.12 H new