USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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+ -131:sc= 0.0531 (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+ 180:sc= 0 (180deg=0) 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 70:sc= 0.793 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.175 -0.186 -2.455 1.00 60.02 C ATOM 4 O GLY A 1 -0.020 0.107 -2.401 1.00 22.23 O ATOM 0 H1 GLY A 1 1.615 0.819 0.574 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.311 0.056 -0.202 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.532 -0.876 0.523 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.613 0.942 -1.343 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.815 -0.795 -1.224 1.00 45.03 H new ATOM 8 N ILE A 2 1.752 -0.673 -3.548 1.00 70.24 N ATOM 9 CA ILE A 2 0.997 -0.898 -4.775 1.00 13.13 C ATOM 10 C ILE A 2 -0.152 -1.873 -4.542 1.00 21.51 C ATOM 11 O ILE A 2 -1.134 -1.881 -5.283 1.00 10.42 O ATOM 12 CB ILE A 2 1.898 -1.442 -5.899 1.00 73.10 C ATOM 13 CG1 ILE A 2 2.892 -0.370 -6.350 1.00 13.12 C ATOM 14 CG2 ILE A 2 1.053 -1.916 -7.072 1.00 52.33 C ATOM 15 CD1 ILE A 2 3.924 -0.878 -7.332 1.00 2.32 C ATOM 0 H ILE A 2 2.740 -0.919 -3.609 1.00 70.24 H new ATOM 0 HA ILE A 2 0.594 0.068 -5.080 1.00 13.13 H new ATOM 0 HB ILE A 2 2.460 -2.293 -5.514 1.00 73.10 H new ATOM 0 HG12 ILE A 2 2.343 0.454 -6.806 1.00 13.12 H new ATOM 0 HG13 ILE A 2 3.402 0.032 -5.475 1.00 13.12 H new ATOM 0 HG21 ILE A 2 1.704 -2.298 -7.859 1.00 52.33 H new ATOM 0 HG22 ILE A 2 0.382 -2.708 -6.740 1.00 52.33 H new ATOM 0 HG23 ILE A 2 0.467 -1.082 -7.459 1.00 52.33 H new ATOM 0 HD11 ILE A 2 4.595 -0.065 -7.608 1.00 2.32 H new ATOM 0 HD12 ILE A 2 4.499 -1.682 -6.873 1.00 2.32 H new ATOM 0 HD13 ILE A 2 3.423 -1.254 -8.224 1.00 2.32 H new ATOM 27 N GLY A 3 -0.022 -2.696 -3.505 1.00 51.21 N ATOM 28 CA GLY A 3 -1.057 -3.663 -3.192 1.00 33.35 C ATOM 29 C GLY A 3 -2.435 -3.036 -3.122 1.00 14.13 C ATOM 30 O GLY A 3 -3.443 -3.703 -3.358 1.00 23.32 O ATOM 0 H GLY A 3 0.782 -2.710 -2.877 1.00 51.21 H new ATOM 0 HA2 GLY A 3 -1.057 -4.448 -3.948 1.00 33.35 H new ATOM 0 HA3 GLY A 3 -0.829 -4.139 -2.238 1.00 33.35 H new ATOM 34 N LYS A 4 -2.482 -1.749 -2.795 1.00 2.13 N ATOM 35 CA LYS A 4 -3.746 -1.030 -2.693 1.00 52.13 C ATOM 36 C LYS A 4 -4.181 -0.499 -4.056 1.00 31.43 C ATOM 37 O LYS A 4 -5.374 -0.397 -4.341 1.00 74.21 O ATOM 38 CB LYS A 4 -3.620 0.127 -1.700 1.00 52.50 C ATOM 39 CG LYS A 4 -2.657 1.212 -2.149 1.00 44.21 C ATOM 40 CD LYS A 4 -3.393 2.476 -2.562 1.00 64.35 C ATOM 41 CE LYS A 4 -2.571 3.721 -2.268 1.00 3.11 C ATOM 42 NZ LYS A 4 -3.257 4.623 -1.301 1.00 62.44 N ATOM 0 H LYS A 4 -1.658 -1.182 -2.596 1.00 2.13 H new ATOM 0 HA LYS A 4 -4.504 -1.727 -2.335 1.00 52.13 H new ATOM 0 HB2 LYS A 4 -4.604 0.569 -1.543 1.00 52.50 H new ATOM 0 HB3 LYS A 4 -3.289 -0.265 -0.738 1.00 52.50 H new ATOM 0 HG2 LYS A 4 -1.964 1.442 -1.340 1.00 44.21 H new ATOM 0 HG3 LYS A 4 -2.061 0.847 -2.986 1.00 44.21 H new ATOM 0 HD2 LYS A 4 -3.622 2.433 -3.627 1.00 64.35 H new ATOM 0 HD3 LYS A 4 -4.344 2.534 -2.033 1.00 64.35 H new ATOM 0 HE2 LYS A 4 -1.601 3.429 -1.867 1.00 3.11 H new ATOM 0 HE3 LYS A 4 -2.383 4.260 -3.197 1.00 3.11 H new ATOM 0 HZ1 LYS A 4 -2.665 5.460 -1.127 1.00 62.44 H new ATOM 0 HZ2 LYS A 4 -4.172 4.922 -1.694 1.00 62.44 H new ATOM 0 HZ3 LYS A 4 -3.414 4.117 -0.406 1.00 62.44 H new ATOM 56 N PHE A 5 -3.206 -0.164 -4.894 1.00 21.30 N ATOM 57 CA PHE A 5 -3.488 0.355 -6.227 1.00 14.20 C ATOM 58 C PHE A 5 -4.088 -0.729 -7.118 1.00 25.34 C ATOM 59 O PHE A 5 -5.026 -0.478 -7.875 1.00 62.52 O ATOM 60 CB PHE A 5 -2.211 0.906 -6.864 1.00 41.10 C ATOM 61 CG PHE A 5 -2.444 1.585 -8.184 1.00 23.43 C ATOM 62 CD1 PHE A 5 -3.703 2.050 -8.526 1.00 32.22 C ATOM 63 CD2 PHE A 5 -1.403 1.758 -9.082 1.00 21.33 C ATOM 64 CE1 PHE A 5 -3.920 2.674 -9.740 1.00 31.32 C ATOM 65 CE2 PHE A 5 -1.614 2.381 -10.297 1.00 43.31 C ATOM 66 CZ PHE A 5 -2.874 2.841 -10.626 1.00 61.20 C ATOM 0 H PHE A 5 -2.213 -0.243 -4.674 1.00 21.30 H new ATOM 0 HA PHE A 5 -4.214 1.162 -6.129 1.00 14.20 H new ATOM 0 HB2 PHE A 5 -1.748 1.614 -6.177 1.00 41.10 H new ATOM 0 HB3 PHE A 5 -1.503 0.089 -7.005 1.00 41.10 H new ATOM 0 HD1 PHE A 5 -4.524 1.924 -7.836 1.00 32.22 H new ATOM 0 HD2 PHE A 5 -0.415 1.402 -8.829 1.00 21.33 H new ATOM 0 HE1 PHE A 5 -4.907 3.031 -9.996 1.00 31.32 H new ATOM 0 HE2 PHE A 5 -0.794 2.508 -10.989 1.00 43.31 H new ATOM 0 HZ PHE A 5 -3.041 3.330 -11.574 1.00 61.20 H new ATOM 76 N LEU A 6 -3.539 -1.935 -7.022 1.00 24.24 N ATOM 77 CA LEU A 6 -4.017 -3.059 -7.818 1.00 74.44 C ATOM 78 C LEU A 6 -5.309 -3.627 -7.238 1.00 40.05 C ATOM 79 O LEU A 6 -6.187 -4.079 -7.974 1.00 1.20 O ATOM 80 CB LEU A 6 -2.951 -4.154 -7.885 1.00 3.21 C ATOM 81 CG LEU A 6 -3.034 -5.100 -9.083 1.00 31.52 C ATOM 82 CD1 LEU A 6 -4.285 -5.961 -8.997 1.00 54.44 C ATOM 83 CD2 LEU A 6 -3.013 -4.315 -10.386 1.00 3.11 C ATOM 0 H LEU A 6 -2.762 -2.159 -6.400 1.00 24.24 H new ATOM 0 HA LEU A 6 -4.220 -2.697 -8.826 1.00 74.44 H new ATOM 0 HB2 LEU A 6 -1.970 -3.678 -7.891 1.00 3.21 H new ATOM 0 HB3 LEU A 6 -3.012 -4.748 -6.973 1.00 3.21 H new ATOM 0 HG LEU A 6 -2.164 -5.756 -9.064 1.00 31.52 H new ATOM 0 HD11 LEU A 6 -4.327 -6.628 -9.858 1.00 54.44 H new ATOM 0 HD12 LEU A 6 -4.258 -6.552 -8.081 1.00 54.44 H new ATOM 0 HD13 LEU A 6 -5.167 -5.321 -8.990 1.00 54.44 H new ATOM 0 HD21 LEU A 6 -3.073 -5.005 -11.228 1.00 3.11 H new ATOM 0 HD22 LEU A 6 -3.863 -3.634 -10.414 1.00 3.11 H new ATOM 0 HD23 LEU A 6 -2.088 -3.743 -10.451 1.00 3.11 H new ATOM 95 N LYS A 7 -5.420 -3.599 -5.915 1.00 4.23 N ATOM 96 CA LYS A 7 -6.605 -4.107 -5.234 1.00 40.25 C ATOM 97 C LYS A 7 -7.771 -3.134 -5.374 1.00 54.14 C ATOM 98 O LYS A 7 -8.920 -3.545 -5.543 1.00 23.11 O ATOM 99 CB LYS A 7 -6.304 -4.349 -3.754 1.00 1.03 C ATOM 100 CG LYS A 7 -7.479 -4.920 -2.979 1.00 54.15 C ATOM 101 CD LYS A 7 -7.068 -6.124 -2.149 1.00 12.11 C ATOM 102 CE LYS A 7 -6.779 -7.333 -3.025 1.00 72.12 C ATOM 103 NZ LYS A 7 -6.311 -8.499 -2.225 1.00 42.43 N ATOM 0 H LYS A 7 -4.702 -3.229 -5.292 1.00 4.23 H new ATOM 0 HA LYS A 7 -6.884 -5.052 -5.700 1.00 40.25 H new ATOM 0 HB2 LYS A 7 -5.459 -5.032 -3.671 1.00 1.03 H new ATOM 0 HB3 LYS A 7 -6.000 -3.408 -3.295 1.00 1.03 H new ATOM 0 HG2 LYS A 7 -7.893 -4.152 -2.326 1.00 54.15 H new ATOM 0 HG3 LYS A 7 -8.268 -5.208 -3.673 1.00 54.15 H new ATOM 0 HD2 LYS A 7 -6.182 -5.878 -1.563 1.00 12.11 H new ATOM 0 HD3 LYS A 7 -7.861 -6.367 -1.442 1.00 12.11 H new ATOM 0 HE2 LYS A 7 -7.680 -7.607 -3.574 1.00 72.12 H new ATOM 0 HE3 LYS A 7 -6.022 -7.073 -3.765 1.00 72.12 H new ATOM 0 HZ1 LYS A 7 -6.125 -9.302 -2.859 1.00 42.43 H new ATOM 0 HZ2 LYS A 7 -5.437 -8.246 -1.721 1.00 42.43 H new ATOM 0 HZ3 LYS A 7 -7.044 -8.764 -1.536 1.00 42.43 H new ATOM 117 N LYS A 8 -7.470 -1.842 -5.305 1.00 42.21 N ATOM 118 CA LYS A 8 -8.492 -0.809 -5.427 1.00 31.32 C ATOM 119 C LYS A 8 -8.819 -0.537 -6.892 1.00 32.53 C ATOM 120 O LYS A 8 -9.875 0.008 -7.211 1.00 10.33 O ATOM 121 CB LYS A 8 -8.026 0.481 -4.749 1.00 50.33 C ATOM 122 CG LYS A 8 -9.038 1.611 -4.831 1.00 71.01 C ATOM 123 CD LYS A 8 -10.361 1.222 -4.192 1.00 5.23 C ATOM 124 CE LYS A 8 -11.503 1.282 -5.194 1.00 12.42 C ATOM 125 NZ LYS A 8 -12.814 1.515 -4.527 1.00 11.40 N ATOM 0 H LYS A 8 -6.525 -1.485 -5.165 1.00 42.21 H new ATOM 0 HA LYS A 8 -9.395 -1.166 -4.932 1.00 31.32 H new ATOM 0 HB2 LYS A 8 -7.810 0.273 -3.701 1.00 50.33 H new ATOM 0 HB3 LYS A 8 -7.093 0.806 -5.208 1.00 50.33 H new ATOM 0 HG2 LYS A 8 -8.639 2.495 -4.334 1.00 71.01 H new ATOM 0 HG3 LYS A 8 -9.202 1.879 -5.875 1.00 71.01 H new ATOM 0 HD2 LYS A 8 -10.287 0.214 -3.784 1.00 5.23 H new ATOM 0 HD3 LYS A 8 -10.573 1.889 -3.357 1.00 5.23 H new ATOM 0 HE2 LYS A 8 -11.314 2.080 -5.913 1.00 12.42 H new ATOM 0 HE3 LYS A 8 -11.542 0.349 -5.756 1.00 12.42 H new ATOM 0 HZ1 LYS A 8 -13.567 1.549 -5.244 1.00 11.40 H new ATOM 0 HZ2 LYS A 8 -13.006 0.741 -3.860 1.00 11.40 H new ATOM 0 HZ3 LYS A 8 -12.786 2.418 -4.011 1.00 11.40 H new ATOM 139 N ALA A 9 -7.907 -0.923 -7.778 1.00 53.03 N ATOM 140 CA ALA A 9 -8.101 -0.724 -9.209 1.00 40.22 C ATOM 141 C ALA A 9 -9.375 -1.410 -9.692 1.00 5.15 C ATOM 142 O ALA A 9 -9.891 -1.099 -10.765 1.00 34.21 O ATOM 143 CB ALA A 9 -6.896 -1.240 -9.982 1.00 11.03 C ATOM 0 H ALA A 9 -7.027 -1.375 -7.530 1.00 53.03 H new ATOM 0 HA ALA A 9 -8.205 0.346 -9.391 1.00 40.22 H new ATOM 0 HB1 ALA A 9 -7.055 -1.085 -11.049 1.00 11.03 H new ATOM 0 HB2 ALA A 9 -6.003 -0.701 -9.666 1.00 11.03 H new ATOM 0 HB3 ALA A 9 -6.766 -2.304 -9.785 1.00 11.03 H new ATOM 149 N LYS A 10 -9.876 -2.345 -8.892 1.00 72.22 N ATOM 150 CA LYS A 10 -11.090 -3.076 -9.236 1.00 51.04 C ATOM 151 C LYS A 10 -12.139 -2.140 -9.829 1.00 62.33 C ATOM 152 O LYS A 10 -12.567 -2.314 -10.970 1.00 75.42 O ATOM 153 CB LYS A 10 -11.657 -3.776 -7.999 1.00 42.12 C ATOM 154 CG LYS A 10 -11.717 -5.288 -8.130 1.00 13.11 C ATOM 155 CD LYS A 10 -12.453 -5.710 -9.391 1.00 3.31 C ATOM 156 CE LYS A 10 -13.544 -6.724 -9.087 1.00 35.15 C ATOM 157 NZ LYS A 10 -13.011 -8.113 -9.029 1.00 25.02 N ATOM 0 H LYS A 10 -9.460 -2.615 -8.001 1.00 72.22 H new ATOM 0 HA LYS A 10 -10.833 -3.826 -9.984 1.00 51.04 H new ATOM 0 HB2 LYS A 10 -11.046 -3.519 -7.134 1.00 42.12 H new ATOM 0 HB3 LYS A 10 -12.660 -3.396 -7.805 1.00 42.12 H new ATOM 0 HG2 LYS A 10 -10.705 -5.693 -8.145 1.00 13.11 H new ATOM 0 HG3 LYS A 10 -12.216 -5.710 -7.258 1.00 13.11 H new ATOM 0 HD2 LYS A 10 -12.892 -4.834 -9.868 1.00 3.31 H new ATOM 0 HD3 LYS A 10 -11.745 -6.138 -10.101 1.00 3.31 H new ATOM 0 HE2 LYS A 10 -14.015 -6.476 -8.136 1.00 35.15 H new ATOM 0 HE3 LYS A 10 -14.319 -6.664 -9.852 1.00 35.15 H new ATOM 0 HZ1 LYS A 10 -13.786 -8.774 -8.820 1.00 25.02 H new ATOM 0 HZ2 LYS A 10 -12.584 -8.359 -9.945 1.00 25.02 H new ATOM 0 HZ3 LYS A 10 -12.290 -8.177 -8.282 1.00 25.02 H new ATOM 171 N LYS A 11 -12.547 -1.146 -9.048 1.00 73.20 N ATOM 172 CA LYS A 11 -13.544 -0.180 -9.496 1.00 23.51 C ATOM 173 C LYS A 11 -12.978 1.236 -9.473 1.00 64.31 C ATOM 174 O LYS A 11 -12.586 1.775 -10.507 1.00 73.14 O ATOM 175 CB LYS A 11 -14.791 -0.257 -8.612 1.00 50.34 C ATOM 176 CG LYS A 11 -15.616 -1.513 -8.832 1.00 21.12 C ATOM 177 CD LYS A 11 -16.789 -1.585 -7.869 1.00 21.23 C ATOM 178 CE LYS A 11 -16.322 -1.795 -6.436 1.00 51.04 C ATOM 179 NZ LYS A 11 -17.415 -2.311 -5.567 1.00 31.23 N ATOM 0 H LYS A 11 -12.203 -0.988 -8.101 1.00 73.20 H new ATOM 0 HA LYS A 11 -13.817 -0.426 -10.522 1.00 23.51 H new ATOM 0 HB2 LYS A 11 -14.488 -0.210 -7.566 1.00 50.34 H new ATOM 0 HB3 LYS A 11 -15.416 0.616 -8.802 1.00 50.34 H new ATOM 0 HG2 LYS A 11 -15.984 -1.532 -9.858 1.00 21.12 H new ATOM 0 HG3 LYS A 11 -14.984 -2.392 -8.704 1.00 21.12 H new ATOM 0 HD2 LYS A 11 -17.370 -0.665 -7.932 1.00 21.23 H new ATOM 0 HD3 LYS A 11 -17.451 -2.401 -8.160 1.00 21.23 H new ATOM 0 HE2 LYS A 11 -15.488 -2.496 -6.425 1.00 51.04 H new ATOM 0 HE3 LYS A 11 -15.952 -0.852 -6.033 1.00 51.04 H new ATOM 0 HZ1 LYS A 11 -17.057 -2.441 -4.599 1.00 31.23 H new ATOM 0 HZ2 LYS A 11 -18.201 -1.630 -5.557 1.00 31.23 H new ATOM 0 HZ3 LYS A 11 -17.751 -3.223 -5.937 1.00 31.23 H new ATOM 193 N GLY A 12 -12.936 1.833 -8.286 1.00 23.33 N ATOM 194 CA GLY A 12 -12.414 3.180 -8.151 1.00 14.31 C ATOM 195 C GLY A 12 -10.907 3.237 -8.301 1.00 71.40 C ATOM 196 O GLY A 12 -10.182 3.344 -7.312 1.00 1.53 O ATOM 0 H GLY A 12 -13.254 1.408 -7.415 1.00 23.33 H new ATOM 0 HA2 GLY A 12 -12.875 3.822 -8.902 1.00 14.31 H new ATOM 0 HA3 GLY A 12 -12.694 3.579 -7.176 1.00 14.31 H new ATOM 200 N ILE A 13 -10.434 3.162 -9.541 1.00 34.35 N ATOM 201 CA ILE A 13 -9.004 3.204 -9.816 1.00 4.12 C ATOM 202 C ILE A 13 -8.550 4.621 -10.148 1.00 44.34 C ATOM 203 O ILE A 13 -7.450 5.035 -9.782 1.00 34.53 O ATOM 204 CB ILE A 13 -8.626 2.270 -10.980 1.00 75.45 C ATOM 205 CG1 ILE A 13 -7.114 2.037 -11.007 1.00 35.51 C ATOM 206 CG2 ILE A 13 -9.101 2.853 -12.303 1.00 11.31 C ATOM 207 CD1 ILE A 13 -6.391 2.877 -12.036 1.00 14.33 C ATOM 0 H ILE A 13 -11.021 3.072 -10.370 1.00 34.35 H new ATOM 0 HA ILE A 13 -8.499 2.865 -8.911 1.00 4.12 H new ATOM 0 HB ILE A 13 -9.120 1.310 -10.830 1.00 75.45 H new ATOM 0 HG12 ILE A 13 -6.704 2.253 -10.021 1.00 35.51 H new ATOM 0 HG13 ILE A 13 -6.921 0.984 -11.209 1.00 35.51 H new ATOM 0 HG21 ILE A 13 -8.826 2.181 -13.116 1.00 11.31 H new ATOM 0 HG22 ILE A 13 -10.184 2.971 -12.280 1.00 11.31 H new ATOM 0 HG23 ILE A 13 -8.633 3.825 -12.461 1.00 11.31 H new ATOM 0 HD11 ILE A 13 -5.324 2.659 -11.998 1.00 14.33 H new ATOM 0 HD12 ILE A 13 -6.774 2.644 -13.030 1.00 14.33 H new ATOM 0 HD13 ILE A 13 -6.554 3.933 -11.823 1.00 14.33 H new ATOM 219 N GLY A 14 -9.406 5.363 -10.845 1.00 4.20 N ATOM 220 CA GLY A 14 -9.075 6.727 -11.214 1.00 53.31 C ATOM 221 C GLY A 14 -8.612 7.552 -10.030 1.00 5.20 C ATOM 222 O GLY A 14 -7.946 8.573 -10.199 1.00 41.30 O ATOM 0 H GLY A 14 -10.322 5.044 -11.160 1.00 4.20 H new ATOM 0 HA2 GLY A 14 -8.293 6.715 -11.973 1.00 53.31 H new ATOM 0 HA3 GLY A 14 -9.948 7.200 -11.664 1.00 53.31 H new ATOM 226 N ALA A 15 -8.965 7.110 -8.828 1.00 31.33 N ATOM 227 CA ALA A 15 -8.580 7.814 -7.611 1.00 34.01 C ATOM 228 C ALA A 15 -7.176 7.419 -7.169 1.00 25.23 C ATOM 229 O ALA A 15 -6.359 8.273 -6.824 1.00 42.23 O ATOM 230 CB ALA A 15 -9.583 7.536 -6.501 1.00 30.02 C ATOM 0 H ALA A 15 -9.517 6.267 -8.671 1.00 31.33 H new ATOM 0 HA ALA A 15 -8.578 8.883 -7.824 1.00 34.01 H new ATOM 0 HB1 ALA A 15 -9.283 8.068 -5.598 1.00 30.02 H new ATOM 0 HB2 ALA A 15 -10.572 7.875 -6.811 1.00 30.02 H new ATOM 0 HB3 ALA A 15 -9.614 6.465 -6.298 1.00 30.02 H new ATOM 236 N VAL A 16 -6.900 6.118 -7.180 1.00 14.32 N ATOM 237 CA VAL A 16 -5.594 5.610 -6.780 1.00 63.11 C ATOM 238 C VAL A 16 -4.516 6.022 -7.776 1.00 64.12 C ATOM 239 O VAL A 16 -3.495 6.599 -7.400 1.00 25.15 O ATOM 240 CB VAL A 16 -5.603 4.075 -6.656 1.00 22.30 C ATOM 241 CG1 VAL A 16 -4.471 3.605 -5.755 1.00 21.00 C ATOM 242 CG2 VAL A 16 -6.947 3.591 -6.133 1.00 70.24 C ATOM 0 H VAL A 16 -7.564 5.397 -7.462 1.00 14.32 H new ATOM 0 HA VAL A 16 -5.370 6.044 -5.806 1.00 63.11 H new ATOM 0 HB VAL A 16 -5.448 3.647 -7.647 1.00 22.30 H new ATOM 0 HG11 VAL A 16 -4.494 2.518 -5.679 1.00 21.00 H new ATOM 0 HG12 VAL A 16 -3.516 3.920 -6.176 1.00 21.00 H new ATOM 0 HG13 VAL A 16 -4.591 4.040 -4.763 1.00 21.00 H new ATOM 0 HG21 VAL A 16 -6.936 2.504 -6.052 1.00 70.24 H new ATOM 0 HG22 VAL A 16 -7.134 4.027 -5.151 1.00 70.24 H new ATOM 0 HG23 VAL A 16 -7.736 3.895 -6.821 1.00 70.24 H new ATOM 252 N LEU A 17 -4.749 5.723 -9.049 1.00 62.42 N ATOM 253 CA LEU A 17 -3.797 6.062 -10.102 1.00 15.43 C ATOM 254 C LEU A 17 -3.564 7.569 -10.159 1.00 61.41 C ATOM 255 O LEU A 17 -2.482 8.027 -10.528 1.00 32.31 O ATOM 256 CB LEU A 17 -4.304 5.561 -11.455 1.00 40.44 C ATOM 257 CG LEU A 17 -3.308 5.635 -12.614 1.00 34.14 C ATOM 258 CD1 LEU A 17 -3.683 4.642 -13.703 1.00 40.43 C ATOM 259 CD2 LEU A 17 -3.247 7.048 -13.175 1.00 24.10 C ATOM 0 H LEU A 17 -5.589 5.246 -9.378 1.00 62.42 H new ATOM 0 HA LEU A 17 -2.849 5.574 -9.873 1.00 15.43 H new ATOM 0 HB2 LEU A 17 -4.621 4.525 -11.341 1.00 40.44 H new ATOM 0 HB3 LEU A 17 -5.189 6.137 -11.725 1.00 40.44 H new ATOM 0 HG LEU A 17 -2.320 5.373 -12.237 1.00 34.14 H new ATOM 0 HD11 LEU A 17 -2.964 4.708 -14.519 1.00 40.43 H new ATOM 0 HD12 LEU A 17 -3.674 3.632 -13.293 1.00 40.43 H new ATOM 0 HD13 LEU A 17 -4.680 4.873 -14.078 1.00 40.43 H new ATOM 0 HD21 LEU A 17 -2.534 7.082 -13.998 1.00 24.10 H new ATOM 0 HD22 LEU A 17 -4.233 7.339 -13.537 1.00 24.10 H new ATOM 0 HD23 LEU A 17 -2.930 7.737 -12.392 1.00 24.10 H new ATOM 271 N LYS A 18 -4.585 8.335 -9.790 1.00 24.11 N ATOM 272 CA LYS A 18 -4.491 9.790 -9.795 1.00 61.13 C ATOM 273 C LYS A 18 -3.496 10.275 -8.746 1.00 2.00 C ATOM 274 O LYS A 18 -2.645 11.119 -9.026 1.00 40.43 O ATOM 275 CB LYS A 18 -5.865 10.411 -9.536 1.00 13.02 C ATOM 276 CG LYS A 18 -5.807 11.882 -9.162 1.00 32.03 C ATOM 277 CD LYS A 18 -7.115 12.589 -9.474 1.00 74.11 C ATOM 278 CE LYS A 18 -8.271 12.001 -8.678 1.00 64.24 C ATOM 279 NZ LYS A 18 -9.560 12.676 -8.992 1.00 35.12 N ATOM 0 H LYS A 18 -5.488 7.972 -9.484 1.00 24.11 H new ATOM 0 HA LYS A 18 -4.137 10.103 -10.777 1.00 61.13 H new ATOM 0 HB2 LYS A 18 -6.481 10.296 -10.428 1.00 13.02 H new ATOM 0 HB3 LYS A 18 -6.358 9.860 -8.735 1.00 13.02 H new ATOM 0 HG2 LYS A 18 -5.584 11.980 -8.099 1.00 32.03 H new ATOM 0 HG3 LYS A 18 -4.993 12.364 -9.704 1.00 32.03 H new ATOM 0 HD2 LYS A 18 -7.019 13.651 -9.247 1.00 74.11 H new ATOM 0 HD3 LYS A 18 -7.328 12.509 -10.540 1.00 74.11 H new ATOM 0 HE2 LYS A 18 -8.356 10.936 -8.894 1.00 64.24 H new ATOM 0 HE3 LYS A 18 -8.063 12.094 -7.612 1.00 64.24 H new ATOM 0 HZ1 LYS A 18 -10.323 12.247 -8.430 1.00 35.12 H new ATOM 0 HZ2 LYS A 18 -9.487 13.688 -8.762 1.00 35.12 H new ATOM 0 HZ3 LYS A 18 -9.772 12.566 -10.004 1.00 35.12 H new ATOM 293 N VAL A 19 -3.607 9.735 -7.537 1.00 34.54 N ATOM 294 CA VAL A 19 -2.716 10.110 -6.446 1.00 43.51 C ATOM 295 C VAL A 19 -1.371 9.402 -6.566 1.00 73.42 C ATOM 296 O VAL A 19 -0.334 9.945 -6.184 1.00 31.12 O ATOM 297 CB VAL A 19 -3.336 9.782 -5.075 1.00 52.01 C ATOM 298 CG1 VAL A 19 -4.579 10.625 -4.836 1.00 11.45 C ATOM 299 CG2 VAL A 19 -3.662 8.299 -4.980 1.00 5.14 C ATOM 0 H VAL A 19 -4.306 9.035 -7.288 1.00 34.54 H new ATOM 0 HA VAL A 19 -2.564 11.187 -6.519 1.00 43.51 H new ATOM 0 HB VAL A 19 -2.609 10.022 -4.299 1.00 52.01 H new ATOM 0 HG11 VAL A 19 -5.003 10.380 -3.863 1.00 11.45 H new ATOM 0 HG12 VAL A 19 -4.312 11.682 -4.860 1.00 11.45 H new ATOM 0 HG13 VAL A 19 -5.314 10.419 -5.614 1.00 11.45 H new ATOM 0 HG21 VAL A 19 -4.099 8.084 -4.005 1.00 5.14 H new ATOM 0 HG22 VAL A 19 -4.372 8.032 -5.763 1.00 5.14 H new ATOM 0 HG23 VAL A 19 -2.749 7.717 -5.104 1.00 5.14 H new ATOM 309 N LEU A 20 -1.396 8.185 -7.100 1.00 2.40 N ATOM 310 CA LEU A 20 -0.178 7.401 -7.272 1.00 32.42 C ATOM 311 C LEU A 20 0.841 8.156 -8.118 1.00 65.34 C ATOM 312 O LEU A 20 2.042 7.888 -8.051 1.00 33.02 O ATOM 313 CB LEU A 20 -0.503 6.055 -7.923 1.00 43.23 C ATOM 314 CG LEU A 20 -0.484 4.839 -6.997 1.00 23.12 C ATOM 315 CD1 LEU A 20 0.945 4.468 -6.632 1.00 3.34 C ATOM 316 CD2 LEU A 20 -1.303 5.110 -5.744 1.00 12.14 C ATOM 0 H LEU A 20 -2.246 7.721 -7.421 1.00 2.40 H new ATOM 0 HA LEU A 20 0.255 7.226 -6.287 1.00 32.42 H new ATOM 0 HB2 LEU A 20 -1.491 6.124 -8.379 1.00 43.23 H new ATOM 0 HB3 LEU A 20 0.209 5.883 -8.730 1.00 43.23 H new ATOM 0 HG LEU A 20 -0.932 3.997 -7.525 1.00 23.12 H new ATOM 0 HD11 LEU A 20 0.938 3.600 -5.972 1.00 3.34 H new ATOM 0 HD12 LEU A 20 1.502 4.231 -7.538 1.00 3.34 H new ATOM 0 HD13 LEU A 20 1.420 5.307 -6.123 1.00 3.34 H new ATOM 0 HD21 LEU A 20 -1.278 4.234 -5.096 1.00 12.14 H new ATOM 0 HD22 LEU A 20 -0.884 5.965 -5.213 1.00 12.14 H new ATOM 0 HD23 LEU A 20 -2.334 5.326 -6.023 1.00 12.14 H new ATOM 328 N THR A 21 0.356 9.103 -8.915 1.00 42.10 N ATOM 329 CA THR A 21 1.225 9.898 -9.774 1.00 54.11 C ATOM 330 C THR A 21 1.863 11.045 -9.000 1.00 4.14 C ATOM 331 O THR A 21 2.868 11.614 -9.427 1.00 65.14 O ATOM 332 CB THR A 21 0.452 10.473 -10.976 1.00 71.12 C ATOM 333 OG1 THR A 21 -0.287 9.433 -11.626 1.00 72.12 O ATOM 334 CG2 THR A 21 1.403 11.123 -11.970 1.00 13.33 C ATOM 0 H THR A 21 -0.634 9.338 -8.983 1.00 42.10 H new ATOM 0 HA THR A 21 2.006 9.230 -10.138 1.00 54.11 H new ATOM 0 HB THR A 21 -0.238 11.232 -10.607 1.00 71.12 H new ATOM 0 HG1 THR A 21 -1.024 9.145 -11.048 1.00 72.12 H new ATOM 0 HG21 THR A 21 0.834 11.522 -12.810 1.00 13.33 H new ATOM 0 HG22 THR A 21 1.943 11.933 -11.480 1.00 13.33 H new ATOM 0 HG23 THR A 21 2.114 10.380 -12.333 1.00 13.33 H new ATOM 342 N THR A 22 1.275 11.381 -7.856 1.00 13.31 N ATOM 343 CA THR A 22 1.786 12.461 -7.021 1.00 43.15 C ATOM 344 C THR A 22 2.976 11.996 -6.189 1.00 14.42 C ATOM 345 O THR A 22 3.750 12.810 -5.687 1.00 31.25 O ATOM 346 CB THR A 22 0.697 13.008 -6.080 1.00 31.44 C ATOM 347 OG1 THR A 22 -0.458 13.389 -6.835 1.00 72.43 O ATOM 348 CG2 THR A 22 1.212 14.204 -5.293 1.00 73.40 C ATOM 0 H THR A 22 0.444 10.920 -7.486 1.00 13.31 H new ATOM 0 HA THR A 22 2.106 13.257 -7.694 1.00 43.15 H new ATOM 0 HB THR A 22 0.427 12.220 -5.377 1.00 31.44 H new ATOM 0 HG1 THR A 22 -1.146 13.734 -6.228 1.00 72.43 H new ATOM 0 HG21 THR A 22 0.425 14.573 -4.635 1.00 73.40 H new ATOM 0 HG22 THR A 22 2.073 13.903 -4.696 1.00 73.40 H new ATOM 0 HG23 THR A 22 1.508 14.994 -5.983 1.00 73.40 H new ATOM 356 N GLY A 23 3.115 10.682 -6.047 1.00 23.32 N ATOM 357 CA GLY A 23 4.214 10.132 -5.274 1.00 73.42 C ATOM 358 C GLY A 23 5.207 9.376 -6.135 1.00 13.01 C ATOM 359 O GLY A 23 6.378 9.247 -5.777 1.00 2.12 O ATOM 0 H GLY A 23 2.487 9.988 -6.453 1.00 23.32 H new ATOM 0 HA2 GLY A 23 4.729 10.940 -4.755 1.00 73.42 H new ATOM 0 HA3 GLY A 23 3.818 9.464 -4.510 1.00 73.42 H new ATOM 363 N LEU A 24 4.739 8.874 -7.272 1.00 60.52 N ATOM 364 CA LEU A 24 5.594 8.125 -8.187 1.00 21.55 C ATOM 365 C LEU A 24 6.858 8.912 -8.518 1.00 70.41 C ATOM 366 O LEU A 24 6.859 10.142 -8.494 1.00 4.21 O ATOM 367 CB LEU A 24 4.834 7.794 -9.472 1.00 34.11 C ATOM 368 CG LEU A 24 4.628 6.308 -9.766 1.00 74.35 C ATOM 369 CD1 LEU A 24 5.950 5.645 -10.120 1.00 2.24 C ATOM 370 CD2 LEU A 24 3.982 5.613 -8.577 1.00 32.43 C ATOM 0 H LEU A 24 3.772 8.972 -7.583 1.00 60.52 H new ATOM 0 HA LEU A 24 5.884 7.196 -7.695 1.00 21.55 H new ATOM 0 HB2 LEU A 24 3.856 8.274 -9.426 1.00 34.11 H new ATOM 0 HB3 LEU A 24 5.368 8.239 -10.311 1.00 34.11 H new ATOM 0 HG LEU A 24 3.959 6.217 -10.622 1.00 74.35 H new ATOM 0 HD11 LEU A 24 5.783 4.588 -10.326 1.00 2.24 H new ATOM 0 HD12 LEU A 24 6.373 6.124 -11.003 1.00 2.24 H new ATOM 0 HD13 LEU A 24 6.643 5.747 -9.285 1.00 2.24 H new ATOM 0 HD21 LEU A 24 3.843 4.556 -8.805 1.00 32.43 H new ATOM 0 HD22 LEU A 24 4.625 5.714 -7.703 1.00 32.43 H new ATOM 0 HD23 LEU A 24 3.014 6.070 -8.370 1.00 32.43 H new TER 382 LEU A 24