USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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+ 180:sc= 0 (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+ -144:sc= -0.42 (180deg=-0.715) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.00608 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.467 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.226 0.206 -4.820 1.00 24.40 N ATOM 2 CA GLY A 1 0.315 1.522 -4.215 1.00 23.54 C ATOM 3 C GLY A 1 1.642 1.751 -3.518 1.00 60.13 C ATOM 4 O GLY A 1 2.284 2.783 -3.717 1.00 23.34 O ATOM 0 H1 GLY A 1 -0.699 0.099 -5.283 1.00 24.40 H new ATOM 0 H2 GLY A 1 0.982 0.097 -5.526 1.00 24.40 H new ATOM 0 H3 GLY A 1 0.331 -0.522 -4.085 1.00 24.40 H new ATOM 0 HA2 GLY A 1 0.176 2.282 -4.984 1.00 23.54 H new ATOM 0 HA3 GLY A 1 -0.495 1.644 -3.496 1.00 23.54 H new ATOM 8 N ILE A 2 2.053 0.789 -2.699 1.00 72.54 N ATOM 9 CA ILE A 2 3.311 0.891 -1.971 1.00 42.31 C ATOM 10 C ILE A 2 4.491 1.026 -2.928 1.00 72.01 C ATOM 11 O ILE A 2 5.537 1.564 -2.568 1.00 63.45 O ATOM 12 CB ILE A 2 3.538 -0.332 -1.064 1.00 20.14 C ATOM 13 CG1 ILE A 2 2.315 -0.569 -0.175 1.00 61.11 C ATOM 14 CG2 ILE A 2 4.786 -0.138 -0.215 1.00 61.35 C ATOM 15 CD1 ILE A 2 1.962 0.616 0.695 1.00 12.44 C ATOM 0 H ILE A 2 1.533 -0.070 -2.523 1.00 72.54 H new ATOM 0 HA ILE A 2 3.245 1.785 -1.351 1.00 42.31 H new ATOM 0 HB ILE A 2 3.683 -1.210 -1.693 1.00 20.14 H new ATOM 0 HG12 ILE A 2 1.460 -0.814 -0.805 1.00 61.11 H new ATOM 0 HG13 ILE A 2 2.501 -1.434 0.461 1.00 61.11 H new ATOM 0 HG21 ILE A 2 4.933 -1.011 0.421 1.00 61.35 H new ATOM 0 HG22 ILE A 2 5.652 -0.012 -0.865 1.00 61.35 H new ATOM 0 HG23 ILE A 2 4.668 0.749 0.408 1.00 61.35 H new ATOM 0 HD11 ILE A 2 1.086 0.377 1.298 1.00 12.44 H new ATOM 0 HD12 ILE A 2 2.801 0.849 1.351 1.00 12.44 H new ATOM 0 HD13 ILE A 2 1.744 1.478 0.065 1.00 12.44 H new ATOM 27 N GLY A 3 4.313 0.535 -4.151 1.00 21.21 N ATOM 28 CA GLY A 3 5.370 0.612 -5.142 1.00 64.50 C ATOM 29 C GLY A 3 5.839 2.033 -5.381 1.00 0.10 C ATOM 30 O GLY A 3 6.923 2.255 -5.920 1.00 43.42 O ATOM 0 H GLY A 3 3.456 0.085 -4.473 1.00 21.21 H new ATOM 0 HA2 GLY A 3 6.214 0.004 -4.816 1.00 64.50 H new ATOM 0 HA3 GLY A 3 5.015 0.187 -6.081 1.00 64.50 H new ATOM 34 N LYS A 4 5.020 3.000 -4.980 1.00 71.44 N ATOM 35 CA LYS A 4 5.355 4.408 -5.154 1.00 1.03 C ATOM 36 C LYS A 4 6.276 4.889 -4.037 1.00 42.53 C ATOM 37 O LYS A 4 7.157 5.719 -4.261 1.00 52.41 O ATOM 38 CB LYS A 4 4.082 5.257 -5.181 1.00 20.13 C ATOM 39 CG LYS A 4 3.445 5.442 -3.814 1.00 63.22 C ATOM 40 CD LYS A 4 1.944 5.648 -3.922 1.00 13.30 C ATOM 41 CE LYS A 4 1.610 6.944 -4.646 1.00 72.40 C ATOM 42 NZ LYS A 4 0.161 7.274 -4.552 1.00 72.21 N ATOM 0 H LYS A 4 4.119 2.834 -4.532 1.00 71.44 H new ATOM 0 HA LYS A 4 5.877 4.517 -6.105 1.00 1.03 H new ATOM 0 HB2 LYS A 4 4.317 6.236 -5.599 1.00 20.13 H new ATOM 0 HB3 LYS A 4 3.358 4.791 -5.850 1.00 20.13 H new ATOM 0 HG2 LYS A 4 3.650 4.569 -3.195 1.00 63.22 H new ATOM 0 HG3 LYS A 4 3.896 6.299 -3.314 1.00 63.22 H new ATOM 0 HD2 LYS A 4 1.498 4.808 -4.454 1.00 13.30 H new ATOM 0 HD3 LYS A 4 1.505 5.664 -2.924 1.00 13.30 H new ATOM 0 HE2 LYS A 4 2.196 7.759 -4.221 1.00 72.40 H new ATOM 0 HE3 LYS A 4 1.896 6.858 -5.694 1.00 72.40 H new ATOM 0 HZ1 LYS A 4 -0.026 8.163 -5.058 1.00 72.21 H new ATOM 0 HZ2 LYS A 4 -0.398 6.508 -4.980 1.00 72.21 H new ATOM 0 HZ3 LYS A 4 -0.107 7.381 -3.553 1.00 72.21 H new ATOM 56 N ALA A 5 6.068 4.362 -2.835 1.00 74.04 N ATOM 57 CA ALA A 5 6.882 4.736 -1.685 1.00 74.44 C ATOM 58 C ALA A 5 8.213 3.993 -1.691 1.00 64.11 C ATOM 59 O ALA A 5 9.256 4.564 -1.370 1.00 1.54 O ATOM 60 CB ALA A 5 6.127 4.461 -0.393 1.00 62.51 C ATOM 0 H ALA A 5 5.342 3.674 -2.632 1.00 74.04 H new ATOM 0 HA ALA A 5 7.092 5.804 -1.750 1.00 74.44 H new ATOM 0 HB1 ALA A 5 6.746 4.745 0.458 1.00 62.51 H new ATOM 0 HB2 ALA A 5 5.205 5.042 -0.380 1.00 62.51 H new ATOM 0 HB3 ALA A 5 5.888 3.399 -0.330 1.00 62.51 H new ATOM 66 N LEU A 6 8.172 2.717 -2.057 1.00 61.34 N ATOM 67 CA LEU A 6 9.376 1.895 -2.104 1.00 65.22 C ATOM 68 C LEU A 6 10.308 2.356 -3.221 1.00 15.22 C ATOM 69 O LEU A 6 11.515 2.117 -3.176 1.00 54.52 O ATOM 70 CB LEU A 6 9.007 0.424 -2.308 1.00 13.51 C ATOM 71 CG LEU A 6 9.861 -0.593 -1.552 1.00 22.51 C ATOM 72 CD1 LEU A 6 11.307 -0.527 -2.018 1.00 24.25 C ATOM 73 CD2 LEU A 6 9.771 -0.356 -0.051 1.00 73.25 C ATOM 0 H LEU A 6 7.318 2.229 -2.326 1.00 61.34 H new ATOM 0 HA LEU A 6 9.897 2.004 -1.153 1.00 65.22 H new ATOM 0 HB2 LEU A 6 7.967 0.287 -2.012 1.00 13.51 H new ATOM 0 HB3 LEU A 6 9.068 0.199 -3.373 1.00 13.51 H new ATOM 0 HG LEU A 6 9.477 -1.591 -1.765 1.00 22.51 H new ATOM 0 HD11 LEU A 6 11.900 -1.258 -1.469 1.00 24.25 H new ATOM 0 HD12 LEU A 6 11.356 -0.747 -3.084 1.00 24.25 H new ATOM 0 HD13 LEU A 6 11.703 0.472 -1.835 1.00 24.25 H new ATOM 0 HD21 LEU A 6 10.386 -1.090 0.471 1.00 73.25 H new ATOM 0 HD22 LEU A 6 10.128 0.647 0.181 1.00 73.25 H new ATOM 0 HD23 LEU A 6 8.735 -0.456 0.272 1.00 73.25 H new ATOM 85 N LYS A 7 9.739 3.020 -4.221 1.00 41.44 N ATOM 86 CA LYS A 7 10.517 3.519 -5.349 1.00 4.41 C ATOM 87 C LYS A 7 11.221 4.824 -4.989 1.00 51.24 C ATOM 88 O LYS A 7 12.283 5.138 -5.528 1.00 13.11 O ATOM 89 CB LYS A 7 9.613 3.734 -6.565 1.00 33.44 C ATOM 90 CG LYS A 7 9.711 2.626 -7.599 1.00 22.42 C ATOM 91 CD LYS A 7 9.428 1.264 -6.986 1.00 54.22 C ATOM 92 CE LYS A 7 8.391 0.496 -7.791 1.00 71.24 C ATOM 93 NZ LYS A 7 8.909 0.103 -9.131 1.00 70.21 N ATOM 0 H LYS A 7 8.741 3.225 -4.274 1.00 41.44 H new ATOM 0 HA LYS A 7 11.273 2.773 -5.594 1.00 4.41 H new ATOM 0 HB2 LYS A 7 8.579 3.815 -6.229 1.00 33.44 H new ATOM 0 HB3 LYS A 7 9.871 4.683 -7.036 1.00 33.44 H new ATOM 0 HG2 LYS A 7 9.004 2.817 -8.406 1.00 22.42 H new ATOM 0 HG3 LYS A 7 10.707 2.627 -8.041 1.00 22.42 H new ATOM 0 HD2 LYS A 7 10.352 0.687 -6.936 1.00 54.22 H new ATOM 0 HD3 LYS A 7 9.075 1.391 -5.962 1.00 54.22 H new ATOM 0 HE2 LYS A 7 8.092 -0.396 -7.241 1.00 71.24 H new ATOM 0 HE3 LYS A 7 7.498 1.109 -7.912 1.00 71.24 H new ATOM 0 HZ1 LYS A 7 8.173 -0.418 -9.649 1.00 70.21 H new ATOM 0 HZ2 LYS A 7 9.170 0.956 -9.666 1.00 70.21 H new ATOM 0 HZ3 LYS A 7 9.746 -0.503 -9.015 1.00 70.21 H new ATOM 107 N LYS A 8 10.624 5.581 -4.075 1.00 35.30 N ATOM 108 CA LYS A 8 11.194 6.850 -3.641 1.00 14.54 C ATOM 109 C LYS A 8 12.582 6.647 -3.043 1.00 44.53 C ATOM 110 O LYS A 8 13.405 7.563 -3.036 1.00 71.30 O ATOM 111 CB LYS A 8 10.278 7.519 -2.613 1.00 53.41 C ATOM 112 CG LYS A 8 10.586 7.128 -1.178 1.00 52.51 C ATOM 113 CD LYS A 8 9.358 7.249 -0.291 1.00 52.33 C ATOM 114 CE LYS A 8 9.626 6.715 1.107 1.00 13.24 C ATOM 115 NZ LYS A 8 9.176 7.668 2.160 1.00 24.43 N ATOM 0 H LYS A 8 9.744 5.337 -3.620 1.00 35.30 H new ATOM 0 HA LYS A 8 11.284 7.496 -4.514 1.00 14.54 H new ATOM 0 HB2 LYS A 8 10.364 8.601 -2.712 1.00 53.41 H new ATOM 0 HB3 LYS A 8 9.243 7.259 -2.837 1.00 53.41 H new ATOM 0 HG2 LYS A 8 10.956 6.103 -1.151 1.00 52.51 H new ATOM 0 HG3 LYS A 8 11.381 7.764 -0.789 1.00 52.51 H new ATOM 0 HD2 LYS A 8 9.053 8.294 -0.230 1.00 52.33 H new ATOM 0 HD3 LYS A 8 8.529 6.701 -0.738 1.00 52.33 H new ATOM 0 HE2 LYS A 8 9.113 5.762 1.236 1.00 13.24 H new ATOM 0 HE3 LYS A 8 10.692 6.522 1.224 1.00 13.24 H new ATOM 0 HZ1 LYS A 8 9.376 7.268 3.099 1.00 24.43 H new ATOM 0 HZ2 LYS A 8 9.684 8.569 2.052 1.00 24.43 H new ATOM 0 HZ3 LYS A 8 8.154 7.833 2.065 1.00 24.43 H new ATOM 129 N ALA A 9 12.837 5.442 -2.545 1.00 14.13 N ATOM 130 CA ALA A 9 14.127 5.119 -1.949 1.00 30.52 C ATOM 131 C ALA A 9 15.254 5.269 -2.965 1.00 20.11 C ATOM 132 O ALA A 9 16.405 5.508 -2.600 1.00 43.20 O ATOM 133 CB ALA A 9 14.108 3.706 -1.384 1.00 21.11 C ATOM 0 H ALA A 9 12.167 4.673 -2.543 1.00 14.13 H new ATOM 0 HA ALA A 9 14.310 5.822 -1.136 1.00 30.52 H new ATOM 0 HB1 ALA A 9 15.078 3.478 -0.942 1.00 21.11 H new ATOM 0 HB2 ALA A 9 13.334 3.630 -0.620 1.00 21.11 H new ATOM 0 HB3 ALA A 9 13.898 2.997 -2.185 1.00 21.11 H new ATOM 139 N LYS A 10 14.916 5.127 -4.242 1.00 31.51 N ATOM 140 CA LYS A 10 15.899 5.247 -5.312 1.00 72.12 C ATOM 141 C LYS A 10 16.653 6.569 -5.212 1.00 54.24 C ATOM 142 O LYS A 10 17.826 6.656 -5.573 1.00 65.45 O ATOM 143 CB LYS A 10 15.214 5.140 -6.676 1.00 75.03 C ATOM 144 CG LYS A 10 14.422 6.379 -7.058 1.00 72.30 C ATOM 145 CD LYS A 10 13.341 6.058 -8.076 1.00 75.42 C ATOM 146 CE LYS A 10 13.568 6.801 -9.384 1.00 31.33 C ATOM 147 NZ LYS A 10 12.379 6.726 -10.278 1.00 4.21 N ATOM 0 H LYS A 10 13.968 4.928 -4.561 1.00 31.51 H new ATOM 0 HA LYS A 10 16.615 4.432 -5.207 1.00 72.12 H new ATOM 0 HB2 LYS A 10 15.970 4.953 -7.439 1.00 75.03 H new ATOM 0 HB3 LYS A 10 14.546 4.279 -6.671 1.00 75.03 H new ATOM 0 HG2 LYS A 10 13.967 6.810 -6.166 1.00 72.30 H new ATOM 0 HG3 LYS A 10 15.096 7.131 -7.467 1.00 72.30 H new ATOM 0 HD2 LYS A 10 13.324 4.985 -8.264 1.00 75.42 H new ATOM 0 HD3 LYS A 10 12.366 6.325 -7.669 1.00 75.42 H new ATOM 0 HE2 LYS A 10 13.799 7.845 -9.173 1.00 31.33 H new ATOM 0 HE3 LYS A 10 14.434 6.380 -9.895 1.00 31.33 H new ATOM 0 HZ1 LYS A 10 12.573 7.244 -11.158 1.00 4.21 H new ATOM 0 HZ2 LYS A 10 12.174 5.731 -10.500 1.00 4.21 H new ATOM 0 HZ3 LYS A 10 11.558 7.150 -9.801 1.00 4.21 H new ATOM 161 N LYS A 11 15.971 7.598 -4.719 1.00 62.30 N ATOM 162 CA LYS A 11 16.576 8.916 -4.569 1.00 24.44 C ATOM 163 C LYS A 11 17.250 9.053 -3.207 1.00 33.12 C ATOM 164 O LYS A 11 18.178 9.843 -3.039 1.00 60.43 O ATOM 165 CB LYS A 11 15.518 10.008 -4.739 1.00 21.15 C ATOM 166 CG LYS A 11 14.770 9.930 -6.058 1.00 71.20 C ATOM 167 CD LYS A 11 13.413 10.609 -5.971 1.00 23.11 C ATOM 168 CE LYS A 11 12.455 9.828 -5.085 1.00 71.20 C ATOM 169 NZ LYS A 11 11.117 9.670 -5.719 1.00 53.42 N ATOM 0 H LYS A 11 14.998 7.544 -4.417 1.00 62.30 H new ATOM 0 HA LYS A 11 17.335 9.031 -5.343 1.00 24.44 H new ATOM 0 HB2 LYS A 11 14.802 9.939 -3.920 1.00 21.15 H new ATOM 0 HB3 LYS A 11 15.999 10.983 -4.661 1.00 21.15 H new ATOM 0 HG2 LYS A 11 15.363 10.400 -6.842 1.00 71.20 H new ATOM 0 HG3 LYS A 11 14.638 8.886 -6.341 1.00 71.20 H new ATOM 0 HD2 LYS A 11 13.534 11.618 -5.577 1.00 23.11 H new ATOM 0 HD3 LYS A 11 12.989 10.706 -6.970 1.00 23.11 H new ATOM 0 HE2 LYS A 11 12.875 8.845 -4.874 1.00 71.20 H new ATOM 0 HE3 LYS A 11 12.346 10.340 -4.129 1.00 71.20 H new ATOM 0 HZ1 LYS A 11 10.379 9.720 -4.988 1.00 53.42 H new ATOM 0 HZ2 LYS A 11 10.970 10.431 -6.413 1.00 53.42 H new ATOM 0 HZ3 LYS A 11 11.067 8.749 -6.199 1.00 53.42 H new ATOM 183 N GLY A 12 16.776 8.277 -2.236 1.00 51.32 N ATOM 184 CA GLY A 12 17.345 8.327 -0.902 1.00 41.12 C ATOM 185 C GLY A 12 18.499 7.360 -0.728 1.00 21.12 C ATOM 186 O GLY A 12 19.008 7.184 0.380 1.00 43.25 O ATOM 0 H GLY A 12 16.008 7.615 -2.350 1.00 51.32 H new ATOM 0 HA2 GLY A 12 17.690 9.340 -0.695 1.00 41.12 H new ATOM 0 HA3 GLY A 12 16.570 8.098 -0.171 1.00 41.12 H new ATOM 190 N ILE A 13 18.912 6.730 -1.823 1.00 13.14 N ATOM 191 CA ILE A 13 20.012 5.775 -1.785 1.00 4.21 C ATOM 192 C ILE A 13 21.249 6.387 -1.134 1.00 75.42 C ATOM 193 O ILE A 13 21.923 5.743 -0.331 1.00 14.20 O ATOM 194 CB ILE A 13 20.380 5.284 -3.198 1.00 33.45 C ATOM 195 CG1 ILE A 13 21.608 4.373 -3.141 1.00 4.50 C ATOM 196 CG2 ILE A 13 20.632 6.466 -4.121 1.00 53.00 C ATOM 197 CD1 ILE A 13 22.905 5.089 -3.447 1.00 2.50 C ATOM 0 H ILE A 13 18.501 6.864 -2.747 1.00 13.14 H new ATOM 0 HA ILE A 13 19.673 4.926 -1.191 1.00 4.21 H new ATOM 0 HB ILE A 13 19.544 4.710 -3.597 1.00 33.45 H new ATOM 0 HG12 ILE A 13 21.674 3.927 -2.149 1.00 4.50 H new ATOM 0 HG13 ILE A 13 21.477 3.556 -3.850 1.00 4.50 H new ATOM 0 HG21 ILE A 13 20.891 6.102 -5.115 1.00 53.00 H new ATOM 0 HG22 ILE A 13 19.733 7.079 -4.181 1.00 53.00 H new ATOM 0 HG23 ILE A 13 21.454 7.065 -3.729 1.00 53.00 H new ATOM 0 HD11 ILE A 13 23.733 4.383 -3.388 1.00 2.50 H new ATOM 0 HD12 ILE A 13 22.859 5.512 -4.451 1.00 2.50 H new ATOM 0 HD13 ILE A 13 23.059 5.889 -2.723 1.00 2.50 H new ATOM 209 N GLY A 14 21.539 7.636 -1.486 1.00 25.51 N ATOM 210 CA GLY A 14 22.693 8.314 -0.926 1.00 3.35 C ATOM 211 C GLY A 14 22.686 8.314 0.590 1.00 4.13 C ATOM 212 O GLY A 14 23.727 8.491 1.222 1.00 24.34 O ATOM 0 H GLY A 14 20.996 8.190 -2.148 1.00 25.51 H new ATOM 0 HA2 GLY A 14 23.603 7.831 -1.282 1.00 3.35 H new ATOM 0 HA3 GLY A 14 22.717 9.342 -1.286 1.00 3.35 H new ATOM 216 N ALA A 15 21.509 8.117 1.175 1.00 4.11 N ATOM 217 CA ALA A 15 21.372 8.095 2.626 1.00 35.40 C ATOM 218 C ALA A 15 21.937 6.805 3.211 1.00 3.13 C ATOM 219 O ALA A 15 22.292 6.749 4.389 1.00 41.22 O ATOM 220 CB ALA A 15 19.911 8.259 3.020 1.00 42.10 C ATOM 0 H ALA A 15 20.637 7.970 0.666 1.00 4.11 H new ATOM 0 HA ALA A 15 21.943 8.929 3.033 1.00 35.40 H new ATOM 0 HB1 ALA A 15 19.823 8.241 4.106 1.00 42.10 H new ATOM 0 HB2 ALA A 15 19.537 9.210 2.641 1.00 42.10 H new ATOM 0 HB3 ALA A 15 19.326 7.444 2.595 1.00 42.10 H new ATOM 226 N VAL A 16 22.018 5.770 2.382 1.00 63.43 N ATOM 227 CA VAL A 16 22.541 4.480 2.817 1.00 4.22 C ATOM 228 C VAL A 16 24.007 4.590 3.221 1.00 23.01 C ATOM 229 O VAL A 16 24.551 3.699 3.875 1.00 61.43 O ATOM 230 CB VAL A 16 22.403 3.416 1.712 1.00 10.21 C ATOM 231 CG1 VAL A 16 23.500 3.581 0.672 1.00 65.31 C ATOM 232 CG2 VAL A 16 22.431 2.019 2.312 1.00 31.33 C ATOM 0 H VAL A 16 21.728 5.799 1.405 1.00 63.43 H new ATOM 0 HA VAL A 16 21.950 4.174 3.681 1.00 4.22 H new ATOM 0 HB VAL A 16 21.442 3.554 1.216 1.00 10.21 H new ATOM 0 HG11 VAL A 16 23.386 2.821 -0.101 1.00 65.31 H new ATOM 0 HG12 VAL A 16 23.428 4.571 0.221 1.00 65.31 H new ATOM 0 HG13 VAL A 16 24.474 3.470 1.149 1.00 65.31 H new ATOM 0 HG21 VAL A 16 22.332 1.280 1.517 1.00 31.33 H new ATOM 0 HG22 VAL A 16 23.375 1.866 2.835 1.00 31.33 H new ATOM 0 HG23 VAL A 16 21.605 1.908 3.015 1.00 31.33 H new ATOM 242 N LEU A 17 24.643 5.689 2.829 1.00 74.43 N ATOM 243 CA LEU A 17 26.047 5.916 3.150 1.00 2.43 C ATOM 244 C LEU A 17 26.207 7.125 4.067 1.00 32.13 C ATOM 245 O LEU A 17 27.184 7.230 4.809 1.00 14.42 O ATOM 246 CB LEU A 17 26.857 6.124 1.869 1.00 30.52 C ATOM 247 CG LEU A 17 27.891 5.044 1.547 1.00 52.02 C ATOM 248 CD1 LEU A 17 28.961 4.991 2.626 1.00 62.23 C ATOM 249 CD2 LEU A 17 27.217 3.688 1.395 1.00 55.35 C ATOM 0 H LEU A 17 24.208 6.437 2.288 1.00 74.43 H new ATOM 0 HA LEU A 17 26.422 5.035 3.671 1.00 2.43 H new ATOM 0 HB2 LEU A 17 26.163 6.196 1.032 1.00 30.52 H new ATOM 0 HB3 LEU A 17 27.372 7.082 1.940 1.00 30.52 H new ATOM 0 HG LEU A 17 28.370 5.297 0.601 1.00 52.02 H new ATOM 0 HD11 LEU A 17 29.688 4.217 2.380 1.00 62.23 H new ATOM 0 HD12 LEU A 17 29.465 5.956 2.687 1.00 62.23 H new ATOM 0 HD13 LEU A 17 28.498 4.762 3.586 1.00 62.23 H new ATOM 0 HD21 LEU A 17 27.968 2.932 1.166 1.00 55.35 H new ATOM 0 HD22 LEU A 17 26.711 3.427 2.324 1.00 55.35 H new ATOM 0 HD23 LEU A 17 26.489 3.732 0.585 1.00 55.35 H new ATOM 261 N LYS A 18 25.240 8.034 4.013 1.00 55.22 N ATOM 262 CA LYS A 18 25.269 9.234 4.840 1.00 4.34 C ATOM 263 C LYS A 18 25.148 8.879 6.319 1.00 75.13 C ATOM 264 O LYS A 18 25.891 9.393 7.154 1.00 0.15 O ATOM 265 CB LYS A 18 24.139 10.184 4.438 1.00 11.24 C ATOM 266 CG LYS A 18 24.433 11.643 4.744 1.00 75.20 C ATOM 267 CD LYS A 18 23.264 12.538 4.367 1.00 33.34 C ATOM 268 CE LYS A 18 23.019 12.532 2.866 1.00 14.33 C ATOM 269 NZ LYS A 18 22.246 13.727 2.426 1.00 33.42 N ATOM 0 H LYS A 18 24.425 7.962 3.404 1.00 55.22 H new ATOM 0 HA LYS A 18 26.226 9.731 4.681 1.00 4.34 H new ATOM 0 HB2 LYS A 18 23.948 10.077 3.370 1.00 11.24 H new ATOM 0 HB3 LYS A 18 23.226 9.890 4.956 1.00 11.24 H new ATOM 0 HG2 LYS A 18 24.651 11.756 5.806 1.00 75.20 H new ATOM 0 HG3 LYS A 18 25.324 11.958 4.200 1.00 75.20 H new ATOM 0 HD2 LYS A 18 22.366 12.202 4.885 1.00 33.34 H new ATOM 0 HD3 LYS A 18 23.462 13.557 4.700 1.00 33.34 H new ATOM 0 HE2 LYS A 18 23.974 12.504 2.342 1.00 14.33 H new ATOM 0 HE3 LYS A 18 22.478 11.627 2.590 1.00 14.33 H new ATOM 0 HZ1 LYS A 18 22.100 13.686 1.397 1.00 33.42 H new ATOM 0 HZ2 LYS A 18 21.324 13.740 2.907 1.00 33.42 H new ATOM 0 HZ3 LYS A 18 22.774 14.590 2.667 1.00 33.42 H new ATOM 283 N VAL A 19 24.206 7.995 6.635 1.00 40.33 N ATOM 284 CA VAL A 19 23.989 7.569 8.012 1.00 12.10 C ATOM 285 C VAL A 19 24.909 6.410 8.380 1.00 13.53 C ATOM 286 O VAL A 19 25.322 6.274 9.533 1.00 60.54 O ATOM 287 CB VAL A 19 22.527 7.143 8.244 1.00 51.32 C ATOM 288 CG1 VAL A 19 21.608 8.355 8.221 1.00 34.00 C ATOM 289 CG2 VAL A 19 22.099 6.120 7.203 1.00 22.41 C ATOM 0 H VAL A 19 23.581 7.560 5.956 1.00 40.33 H new ATOM 0 HA VAL A 19 24.215 8.425 8.648 1.00 12.10 H new ATOM 0 HB VAL A 19 22.453 6.679 9.228 1.00 51.32 H new ATOM 0 HG11 VAL A 19 20.579 8.035 8.387 1.00 34.00 H new ATOM 0 HG12 VAL A 19 21.903 9.050 9.007 1.00 34.00 H new ATOM 0 HG13 VAL A 19 21.683 8.850 7.253 1.00 34.00 H new ATOM 0 HG21 VAL A 19 21.064 5.830 7.382 1.00 22.41 H new ATOM 0 HG22 VAL A 19 22.187 6.555 6.208 1.00 22.41 H new ATOM 0 HG23 VAL A 19 22.739 5.241 7.272 1.00 22.41 H new ATOM 299 N LEU A 20 25.226 5.578 7.395 1.00 44.42 N ATOM 300 CA LEU A 20 26.099 4.430 7.614 1.00 11.13 C ATOM 301 C LEU A 20 27.412 4.860 8.261 1.00 71.41 C ATOM 302 O LEU A 20 28.091 4.059 8.905 1.00 41.21 O ATOM 303 CB LEU A 20 26.379 3.717 6.290 1.00 33.34 C ATOM 304 CG LEU A 20 25.746 2.335 6.126 1.00 73.41 C ATOM 305 CD1 LEU A 20 26.444 1.318 7.016 1.00 41.22 C ATOM 306 CD2 LEU A 20 24.258 2.388 6.441 1.00 52.54 C ATOM 0 H LEU A 20 24.892 5.677 6.436 1.00 44.42 H new ATOM 0 HA LEU A 20 25.591 3.742 8.289 1.00 11.13 H new ATOM 0 HB2 LEU A 20 26.030 4.353 5.477 1.00 33.34 H new ATOM 0 HB3 LEU A 20 27.458 3.616 6.176 1.00 33.34 H new ATOM 0 HG LEU A 20 25.867 2.023 5.089 1.00 73.41 H new ATOM 0 HD11 LEU A 20 25.979 0.341 6.885 1.00 41.22 H new ATOM 0 HD12 LEU A 20 27.498 1.258 6.743 1.00 41.22 H new ATOM 0 HD13 LEU A 20 26.356 1.625 8.058 1.00 41.22 H new ATOM 0 HD21 LEU A 20 23.825 1.395 6.319 1.00 52.54 H new ATOM 0 HD22 LEU A 20 24.115 2.722 7.469 1.00 52.54 H new ATOM 0 HD23 LEU A 20 23.767 3.084 5.761 1.00 52.54 H new ATOM 318 N THR A 21 27.764 6.130 8.087 1.00 34.12 N ATOM 319 CA THR A 21 28.994 6.667 8.654 1.00 22.32 C ATOM 320 C THR A 21 28.882 6.818 10.167 1.00 43.21 C ATOM 321 O THR A 21 29.876 6.715 10.887 1.00 13.14 O ATOM 322 CB THR A 21 29.348 8.033 8.038 1.00 54.34 C ATOM 323 OG1 THR A 21 28.968 8.061 6.657 1.00 32.22 O ATOM 324 CG2 THR A 21 30.837 8.316 8.165 1.00 70.52 C ATOM 0 H THR A 21 27.214 6.806 7.557 1.00 34.12 H new ATOM 0 HA THR A 21 29.786 5.956 8.420 1.00 22.32 H new ATOM 0 HB THR A 21 28.801 8.804 8.581 1.00 54.34 H new ATOM 0 HG1 THR A 21 28.018 8.292 6.584 1.00 32.22 H new ATOM 0 HG21 THR A 21 31.062 9.286 7.723 1.00 70.52 H new ATOM 0 HG22 THR A 21 31.117 8.324 9.218 1.00 70.52 H new ATOM 0 HG23 THR A 21 31.400 7.541 7.645 1.00 70.52 H new ATOM 332 N THR A 22 27.666 7.063 10.644 1.00 12.12 N ATOM 333 CA THR A 22 27.424 7.229 12.072 1.00 40.22 C ATOM 334 C THR A 22 27.902 6.012 12.856 1.00 41.44 C ATOM 335 O THR A 22 28.206 6.107 14.044 1.00 41.41 O ATOM 336 CB THR A 22 25.930 7.460 12.365 1.00 14.13 C ATOM 337 OG1 THR A 22 25.393 8.421 11.449 1.00 3.35 O ATOM 338 CG2 THR A 22 25.727 7.945 13.793 1.00 22.51 C ATOM 0 H THR A 22 26.833 7.151 10.062 1.00 12.12 H new ATOM 0 HA THR A 22 27.989 8.106 12.388 1.00 40.22 H new ATOM 0 HB THR A 22 25.408 6.511 12.242 1.00 14.13 H new ATOM 0 HG1 THR A 22 25.137 7.972 10.616 1.00 3.35 H new ATOM 0 HG21 THR A 22 24.664 8.101 13.977 1.00 22.51 H new ATOM 0 HG22 THR A 22 26.109 7.198 14.489 1.00 22.51 H new ATOM 0 HG23 THR A 22 26.262 8.884 13.938 1.00 22.51 H new ATOM 346 N GLY A 23 27.967 4.868 12.182 1.00 61.12 N ATOM 347 CA GLY A 23 28.410 3.648 12.832 1.00 50.41 C ATOM 348 C GLY A 23 29.645 3.059 12.179 1.00 34.13 C ATOM 349 O GLY A 23 30.283 2.164 12.735 1.00 11.24 O ATOM 0 H GLY A 23 27.721 4.764 11.198 1.00 61.12 H new ATOM 0 HA2 GLY A 23 28.621 3.855 13.881 1.00 50.41 H new ATOM 0 HA3 GLY A 23 27.605 2.914 12.808 1.00 50.41 H new ATOM 353 N LEU A 24 29.982 3.559 10.996 1.00 41.02 N ATOM 354 CA LEU A 24 31.148 3.075 10.265 1.00 2.10 C ATOM 355 C LEU A 24 32.369 3.944 10.551 1.00 21.41 C ATOM 356 O LEU A 24 32.635 4.912 9.839 1.00 23.23 O ATOM 357 CB LEU A 24 30.862 3.057 8.763 1.00 52.05 C ATOM 358 CG LEU A 24 31.957 2.462 7.877 1.00 23.35 C ATOM 359 CD1 LEU A 24 31.572 1.064 7.419 1.00 61.23 C ATOM 360 CD2 LEU A 24 32.225 3.363 6.681 1.00 73.12 C ATOM 0 H LEU A 24 29.465 4.299 10.522 1.00 41.02 H new ATOM 0 HA LEU A 24 31.360 2.060 10.600 1.00 2.10 H new ATOM 0 HB2 LEU A 24 29.943 2.496 8.596 1.00 52.05 H new ATOM 0 HB3 LEU A 24 30.675 4.080 8.437 1.00 52.05 H new ATOM 0 HG LEU A 24 32.873 2.390 8.464 1.00 23.35 H new ATOM 0 HD11 LEU A 24 32.363 0.657 6.790 1.00 61.23 H new ATOM 0 HD12 LEU A 24 31.433 0.422 8.289 1.00 61.23 H new ATOM 0 HD13 LEU A 24 30.643 1.110 6.850 1.00 61.23 H new ATOM 0 HD21 LEU A 24 33.007 2.923 6.062 1.00 73.12 H new ATOM 0 HD22 LEU A 24 31.313 3.468 6.093 1.00 73.12 H new ATOM 0 HD23 LEU A 24 32.547 4.344 7.030 1.00 73.12 H new TER 372 LEU A 24