USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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+ -169:sc= -0.0215 (180deg=-0.152) 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+ -117:sc= -0.231 (180deg=-2.78!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -0.128 (180deg=-0.134) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 94:sc= 0.137 USER MOD Single : A 22 THR OG1 : rot -98:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.600 0.650 -4.835 1.00 20.43 N ATOM 2 CA GLY A 1 0.866 1.939 -4.224 1.00 21.21 C ATOM 3 C GLY A 1 2.210 1.982 -3.523 1.00 54.35 C ATOM 4 O GLY A 1 2.850 3.032 -3.461 1.00 24.05 O ATOM 0 H1 GLY A 1 -0.233 0.724 -5.453 1.00 20.43 H new ATOM 0 H2 GLY A 1 1.424 0.356 -5.398 1.00 20.43 H new ATOM 0 H3 GLY A 1 0.418 -0.055 -4.093 1.00 20.43 H new ATOM 0 HA2 GLY A 1 0.834 2.714 -4.990 1.00 21.21 H new ATOM 0 HA3 GLY A 1 0.078 2.167 -3.506 1.00 21.21 H new ATOM 8 N ILE A 2 2.637 0.841 -2.995 1.00 35.45 N ATOM 9 CA ILE A 2 3.912 0.753 -2.295 1.00 2.43 C ATOM 10 C ILE A 2 5.069 1.138 -3.211 1.00 21.33 C ATOM 11 O ILE A 2 6.122 1.576 -2.748 1.00 55.24 O ATOM 12 CB ILE A 2 4.157 -0.664 -1.745 1.00 33.24 C ATOM 13 CG1 ILE A 2 2.952 -1.132 -0.925 1.00 41.32 C ATOM 14 CG2 ILE A 2 5.422 -0.694 -0.901 1.00 1.25 C ATOM 15 CD1 ILE A 2 2.170 -2.247 -1.583 1.00 53.41 C ATOM 0 H ILE A 2 2.118 -0.036 -3.039 1.00 35.45 H new ATOM 0 HA ILE A 2 3.863 1.453 -1.461 1.00 2.43 H new ATOM 0 HB ILE A 2 4.288 -1.346 -2.585 1.00 33.24 H new ATOM 0 HG12 ILE A 2 3.297 -1.469 0.053 1.00 41.32 H new ATOM 0 HG13 ILE A 2 2.288 -0.285 -0.754 1.00 41.32 H new ATOM 0 HG21 ILE A 2 5.581 -1.703 -0.520 1.00 1.25 H new ATOM 0 HG22 ILE A 2 6.275 -0.399 -1.513 1.00 1.25 H new ATOM 0 HG23 ILE A 2 5.318 -0.002 -0.065 1.00 1.25 H new ATOM 0 HD11 ILE A 2 1.331 -2.528 -0.946 1.00 53.41 H new ATOM 0 HD12 ILE A 2 1.795 -1.908 -2.549 1.00 53.41 H new ATOM 0 HD13 ILE A 2 2.820 -3.110 -1.729 1.00 53.41 H new ATOM 27 N GLY A 3 4.865 0.971 -4.514 1.00 45.52 N ATOM 28 CA GLY A 3 5.900 1.307 -5.475 1.00 54.33 C ATOM 29 C GLY A 3 6.357 2.747 -5.355 1.00 41.43 C ATOM 30 O GLY A 3 7.428 3.110 -5.844 1.00 34.22 O ATOM 0 H GLY A 3 4.003 0.609 -4.921 1.00 45.52 H new ATOM 0 HA2 GLY A 3 6.754 0.645 -5.331 1.00 54.33 H new ATOM 0 HA3 GLY A 3 5.526 1.131 -6.484 1.00 54.33 H new ATOM 34 N LYS A 4 5.544 3.573 -4.705 1.00 30.43 N ATOM 35 CA LYS A 4 5.870 4.982 -4.522 1.00 34.04 C ATOM 36 C LYS A 4 6.822 5.172 -3.345 1.00 54.11 C ATOM 37 O LYS A 4 7.694 6.039 -3.375 1.00 4.13 O ATOM 38 CB LYS A 4 4.594 5.796 -4.296 1.00 12.33 C ATOM 39 CG LYS A 4 4.005 5.632 -2.905 1.00 65.21 C ATOM 40 CD LYS A 4 2.502 5.850 -2.906 1.00 52.33 C ATOM 41 CE LYS A 4 2.147 7.284 -3.270 1.00 62.12 C ATOM 42 NZ LYS A 4 1.345 7.945 -2.204 1.00 32.42 N ATOM 0 H LYS A 4 4.654 3.290 -4.296 1.00 30.43 H new ATOM 0 HA LYS A 4 6.364 5.336 -5.427 1.00 34.04 H new ATOM 0 HB2 LYS A 4 4.811 6.850 -4.467 1.00 12.33 H new ATOM 0 HB3 LYS A 4 3.849 5.500 -5.034 1.00 12.33 H new ATOM 0 HG2 LYS A 4 4.228 4.633 -2.530 1.00 65.21 H new ATOM 0 HG3 LYS A 4 4.476 6.341 -2.224 1.00 65.21 H new ATOM 0 HD2 LYS A 4 2.035 5.167 -3.615 1.00 52.33 H new ATOM 0 HD3 LYS A 4 2.098 5.613 -1.922 1.00 52.33 H new ATOM 0 HE2 LYS A 4 3.061 7.852 -3.441 1.00 62.12 H new ATOM 0 HE3 LYS A 4 1.586 7.293 -4.205 1.00 62.12 H new ATOM 0 HZ1 LYS A 4 1.124 8.920 -2.490 1.00 32.42 H new ATOM 0 HZ2 LYS A 4 0.461 7.418 -2.058 1.00 32.42 H new ATOM 0 HZ3 LYS A 4 1.890 7.960 -1.318 1.00 32.42 H new ATOM 56 N ALA A 5 6.648 4.355 -2.311 1.00 62.04 N ATOM 57 CA ALA A 5 7.494 4.431 -1.127 1.00 2.31 C ATOM 58 C ALA A 5 8.823 3.719 -1.355 1.00 4.41 C ATOM 59 O ALA A 5 9.876 4.196 -0.928 1.00 31.13 O ATOM 60 CB ALA A 5 6.775 3.837 0.075 1.00 55.51 C ATOM 0 H ALA A 5 5.929 3.633 -2.270 1.00 62.04 H new ATOM 0 HA ALA A 5 7.704 5.482 -0.928 1.00 2.31 H new ATOM 0 HB1 ALA A 5 7.419 3.901 0.952 1.00 55.51 H new ATOM 0 HB2 ALA A 5 5.855 4.392 0.259 1.00 55.51 H new ATOM 0 HB3 ALA A 5 6.535 2.793 -0.124 1.00 55.51 H new ATOM 66 N LEU A 6 8.769 2.576 -2.029 1.00 53.45 N ATOM 67 CA LEU A 6 9.969 1.798 -2.314 1.00 21.32 C ATOM 68 C LEU A 6 10.837 2.496 -3.355 1.00 44.33 C ATOM 69 O LEU A 6 12.037 2.236 -3.455 1.00 53.23 O ATOM 70 CB LEU A 6 9.589 0.399 -2.805 1.00 5.54 C ATOM 71 CG LEU A 6 10.429 -0.755 -2.257 1.00 64.13 C ATOM 72 CD1 LEU A 6 11.911 -0.484 -2.468 1.00 10.13 C ATOM 73 CD2 LEU A 6 10.131 -0.979 -0.782 1.00 74.41 C ATOM 0 H LEU A 6 7.906 2.167 -2.389 1.00 53.45 H new ATOM 0 HA LEU A 6 10.542 1.710 -1.391 1.00 21.32 H new ATOM 0 HB2 LEU A 6 8.546 0.216 -2.548 1.00 5.54 H new ATOM 0 HB3 LEU A 6 9.656 0.387 -3.893 1.00 5.54 H new ATOM 0 HG LEU A 6 10.165 -1.661 -2.802 1.00 64.13 H new ATOM 0 HD11 LEU A 6 12.493 -1.316 -2.072 1.00 10.13 H new ATOM 0 HD12 LEU A 6 12.113 -0.375 -3.534 1.00 10.13 H new ATOM 0 HD13 LEU A 6 12.190 0.433 -1.950 1.00 10.13 H new ATOM 0 HD21 LEU A 6 10.738 -1.804 -0.409 1.00 74.41 H new ATOM 0 HD22 LEU A 6 10.366 -0.074 -0.222 1.00 74.41 H new ATOM 0 HD23 LEU A 6 9.075 -1.220 -0.657 1.00 74.41 H new ATOM 85 N LYS A 7 10.224 3.386 -4.128 1.00 44.32 N ATOM 86 CA LYS A 7 10.941 4.126 -5.160 1.00 53.34 C ATOM 87 C LYS A 7 11.711 5.296 -4.556 1.00 12.01 C ATOM 88 O LYS A 7 12.760 5.691 -5.064 1.00 41.34 O ATOM 89 CB LYS A 7 9.963 4.639 -6.221 1.00 24.33 C ATOM 90 CG LYS A 7 9.799 3.698 -7.402 1.00 23.02 C ATOM 91 CD LYS A 7 8.855 4.272 -8.445 1.00 33.34 C ATOM 92 CE LYS A 7 7.691 3.332 -8.720 1.00 32.14 C ATOM 93 NZ LYS A 7 7.187 3.466 -10.115 1.00 24.13 N ATOM 0 H LYS A 7 9.232 3.612 -4.059 1.00 44.32 H new ATOM 0 HA LYS A 7 11.654 3.448 -5.629 1.00 53.34 H new ATOM 0 HB2 LYS A 7 8.990 4.801 -5.758 1.00 24.33 H new ATOM 0 HB3 LYS A 7 10.308 5.607 -6.584 1.00 24.33 H new ATOM 0 HG2 LYS A 7 10.772 3.509 -7.855 1.00 23.02 H new ATOM 0 HG3 LYS A 7 9.418 2.738 -7.054 1.00 23.02 H new ATOM 0 HD2 LYS A 7 8.474 5.234 -8.102 1.00 33.34 H new ATOM 0 HD3 LYS A 7 9.402 4.457 -9.370 1.00 33.34 H new ATOM 0 HE2 LYS A 7 8.006 2.303 -8.545 1.00 32.14 H new ATOM 0 HE3 LYS A 7 6.882 3.541 -8.020 1.00 32.14 H new ATOM 0 HZ1 LYS A 7 6.394 2.809 -10.262 1.00 24.13 H new ATOM 0 HZ2 LYS A 7 6.863 4.441 -10.275 1.00 24.13 H new ATOM 0 HZ3 LYS A 7 7.952 3.242 -10.783 1.00 24.13 H new ATOM 107 N LYS A 8 11.184 5.846 -3.467 1.00 30.31 N ATOM 108 CA LYS A 8 11.823 6.969 -2.791 1.00 35.54 C ATOM 109 C LYS A 8 13.224 6.594 -2.319 1.00 31.11 C ATOM 110 O LYS A 8 14.078 7.460 -2.132 1.00 62.22 O ATOM 111 CB LYS A 8 10.976 7.421 -1.599 1.00 12.20 C ATOM 112 CG LYS A 8 11.291 6.678 -0.312 1.00 54.50 C ATOM 113 CD LYS A 8 10.087 6.633 0.614 1.00 10.13 C ATOM 114 CE LYS A 8 10.321 5.693 1.787 1.00 61.23 C ATOM 115 NZ LYS A 8 9.042 5.254 2.410 1.00 13.20 N ATOM 0 H LYS A 8 10.316 5.532 -3.034 1.00 30.31 H new ATOM 0 HA LYS A 8 11.906 7.790 -3.503 1.00 35.54 H new ATOM 0 HB2 LYS A 8 11.129 8.488 -1.439 1.00 12.20 H new ATOM 0 HB3 LYS A 8 9.922 7.283 -1.840 1.00 12.20 H new ATOM 0 HG2 LYS A 8 11.610 5.662 -0.546 1.00 54.50 H new ATOM 0 HG3 LYS A 8 12.124 7.164 0.196 1.00 54.50 H new ATOM 0 HD2 LYS A 8 9.875 7.635 0.986 1.00 10.13 H new ATOM 0 HD3 LYS A 8 9.209 6.308 0.056 1.00 10.13 H new ATOM 0 HE2 LYS A 8 10.878 4.820 1.447 1.00 61.23 H new ATOM 0 HE3 LYS A 8 10.937 6.192 2.535 1.00 61.23 H new ATOM 0 HZ1 LYS A 8 9.000 5.592 3.393 1.00 13.20 H new ATOM 0 HZ2 LYS A 8 8.242 5.647 1.874 1.00 13.20 H new ATOM 0 HZ3 LYS A 8 8.989 4.215 2.399 1.00 13.20 H new ATOM 129 N ALA A 9 13.453 5.299 -2.129 1.00 61.44 N ATOM 130 CA ALA A 9 14.752 4.810 -1.683 1.00 72.11 C ATOM 131 C ALA A 9 15.795 4.937 -2.788 1.00 23.31 C ATOM 132 O ALA A 9 16.972 5.181 -2.520 1.00 11.10 O ATOM 133 CB ALA A 9 14.642 3.364 -1.222 1.00 14.10 C ATOM 0 H ALA A 9 12.756 4.569 -2.277 1.00 61.44 H new ATOM 0 HA ALA A 9 15.075 5.424 -0.842 1.00 72.11 H new ATOM 0 HB1 ALA A 9 15.619 3.012 -0.892 1.00 14.10 H new ATOM 0 HB2 ALA A 9 13.934 3.298 -0.395 1.00 14.10 H new ATOM 0 HB3 ALA A 9 14.293 2.744 -2.048 1.00 14.10 H new ATOM 139 N LYS A 10 15.357 4.768 -4.031 1.00 4.40 N ATOM 140 CA LYS A 10 16.253 4.864 -5.178 1.00 11.43 C ATOM 141 C LYS A 10 16.906 6.241 -5.244 1.00 54.45 C ATOM 142 O LYS A 10 18.128 6.357 -5.330 1.00 64.02 O ATOM 143 CB LYS A 10 15.487 4.588 -6.473 1.00 60.05 C ATOM 144 CG LYS A 10 14.766 3.251 -6.481 1.00 24.04 C ATOM 145 CD LYS A 10 13.567 3.269 -7.414 1.00 25.30 C ATOM 146 CE LYS A 10 12.851 1.927 -7.427 1.00 65.21 C ATOM 147 NZ LYS A 10 12.777 1.351 -8.799 1.00 13.44 N ATOM 0 H LYS A 10 14.387 4.564 -4.270 1.00 4.40 H new ATOM 0 HA LYS A 10 17.036 4.115 -5.060 1.00 11.43 H new ATOM 0 HB2 LYS A 10 14.760 5.384 -6.632 1.00 60.05 H new ATOM 0 HB3 LYS A 10 16.183 4.621 -7.311 1.00 60.05 H new ATOM 0 HG2 LYS A 10 15.457 2.466 -6.790 1.00 24.04 H new ATOM 0 HG3 LYS A 10 14.438 3.008 -5.470 1.00 24.04 H new ATOM 0 HD2 LYS A 10 12.873 4.050 -7.102 1.00 25.30 H new ATOM 0 HD3 LYS A 10 13.894 3.518 -8.424 1.00 25.30 H new ATOM 0 HE2 LYS A 10 13.371 1.231 -6.769 1.00 65.21 H new ATOM 0 HE3 LYS A 10 11.843 2.049 -7.029 1.00 65.21 H new ATOM 0 HZ1 LYS A 10 12.282 0.437 -8.766 1.00 13.44 H new ATOM 0 HZ2 LYS A 10 12.258 2.003 -9.422 1.00 13.44 H new ATOM 0 HZ3 LYS A 10 13.739 1.211 -9.169 1.00 13.44 H new ATOM 161 N LYS A 11 16.083 7.284 -5.203 1.00 73.23 N ATOM 162 CA LYS A 11 16.579 8.654 -5.256 1.00 63.22 C ATOM 163 C LYS A 11 17.298 9.022 -3.962 1.00 43.24 C ATOM 164 O LYS A 11 18.215 9.843 -3.962 1.00 61.53 O ATOM 165 CB LYS A 11 15.425 9.627 -5.506 1.00 10.13 C ATOM 166 CG LYS A 11 14.560 9.872 -4.281 1.00 45.11 C ATOM 167 CD LYS A 11 13.344 10.718 -4.618 1.00 34.43 C ATOM 168 CE LYS A 11 12.187 10.430 -3.673 1.00 13.31 C ATOM 169 NZ LYS A 11 10.956 10.030 -4.409 1.00 73.10 N ATOM 0 H LYS A 11 15.068 7.206 -5.133 1.00 73.23 H new ATOM 0 HA LYS A 11 17.290 8.725 -6.079 1.00 63.22 H new ATOM 0 HB2 LYS A 11 15.831 10.578 -5.850 1.00 10.13 H new ATOM 0 HB3 LYS A 11 14.800 9.238 -6.310 1.00 10.13 H new ATOM 0 HG2 LYS A 11 14.237 8.917 -3.866 1.00 45.11 H new ATOM 0 HG3 LYS A 11 15.150 10.371 -3.512 1.00 45.11 H new ATOM 0 HD2 LYS A 11 13.607 11.774 -4.562 1.00 34.43 H new ATOM 0 HD3 LYS A 11 13.035 10.521 -5.644 1.00 34.43 H new ATOM 0 HE2 LYS A 11 12.471 9.636 -2.982 1.00 13.31 H new ATOM 0 HE3 LYS A 11 11.979 11.316 -3.073 1.00 13.31 H new ATOM 0 HZ1 LYS A 11 10.201 9.810 -3.729 1.00 73.10 H new ATOM 0 HZ2 LYS A 11 10.651 10.811 -5.025 1.00 73.10 H new ATOM 0 HZ3 LYS A 11 11.156 9.190 -4.989 1.00 73.10 H new ATOM 183 N GLY A 12 16.876 8.409 -2.861 1.00 24.14 N ATOM 184 CA GLY A 12 17.492 8.685 -1.576 1.00 23.11 C ATOM 185 C GLY A 12 18.655 7.759 -1.279 1.00 60.23 C ATOM 186 O GLY A 12 19.099 7.656 -0.135 1.00 44.55 O ATOM 0 H GLY A 12 16.119 7.726 -2.835 1.00 24.14 H new ATOM 0 HA2 GLY A 12 17.840 9.718 -1.558 1.00 23.11 H new ATOM 0 HA3 GLY A 12 16.744 8.587 -0.789 1.00 23.11 H new ATOM 190 N ILE A 13 19.148 7.081 -2.311 1.00 12.52 N ATOM 191 CA ILE A 13 20.265 6.159 -2.154 1.00 63.24 C ATOM 192 C ILE A 13 21.444 6.836 -1.464 1.00 24.54 C ATOM 193 O ILE A 13 22.087 6.250 -0.593 1.00 33.11 O ATOM 194 CB ILE A 13 20.731 5.603 -3.513 1.00 50.22 C ATOM 195 CG1 ILE A 13 21.962 4.714 -3.330 1.00 63.52 C ATOM 196 CG2 ILE A 13 21.032 6.742 -4.476 1.00 41.00 C ATOM 197 CD1 ILE A 13 23.269 5.431 -3.583 1.00 45.41 C ATOM 0 H ILE A 13 18.791 7.153 -3.264 1.00 12.52 H new ATOM 0 HA ILE A 13 19.909 5.335 -1.536 1.00 63.24 H new ATOM 0 HB ILE A 13 19.929 4.998 -3.936 1.00 50.22 H new ATOM 0 HG12 ILE A 13 21.966 4.317 -2.315 1.00 63.52 H new ATOM 0 HG13 ILE A 13 21.888 3.862 -4.005 1.00 63.52 H new ATOM 0 HG21 ILE A 13 21.360 6.333 -5.432 1.00 41.00 H new ATOM 0 HG22 ILE A 13 20.132 7.339 -4.626 1.00 41.00 H new ATOM 0 HG23 ILE A 13 21.820 7.371 -4.061 1.00 41.00 H new ATOM 0 HD11 ILE A 13 24.098 4.739 -3.435 1.00 45.41 H new ATOM 0 HD12 ILE A 13 23.287 5.805 -4.607 1.00 45.41 H new ATOM 0 HD13 ILE A 13 23.366 6.267 -2.890 1.00 45.41 H new ATOM 209 N GLY A 14 21.722 8.075 -1.857 1.00 65.33 N ATOM 210 CA GLY A 14 22.823 8.812 -1.265 1.00 11.15 C ATOM 211 C GLY A 14 22.714 8.902 0.245 1.00 63.13 C ATOM 212 O GLY A 14 23.707 9.140 0.932 1.00 51.20 O ATOM 0 H GLY A 14 21.204 8.582 -2.575 1.00 65.33 H new ATOM 0 HA2 GLY A 14 23.764 8.330 -1.530 1.00 11.15 H new ATOM 0 HA3 GLY A 14 22.851 9.817 -1.685 1.00 11.15 H new ATOM 216 N ALA A 15 21.505 8.712 0.762 1.00 52.33 N ATOM 217 CA ALA A 15 21.270 8.773 2.199 1.00 23.21 C ATOM 218 C ALA A 15 21.632 7.452 2.870 1.00 11.24 C ATOM 219 O ALA A 15 21.869 7.402 4.077 1.00 13.25 O ATOM 220 CB ALA A 15 19.819 9.131 2.482 1.00 10.24 C ATOM 0 H ALA A 15 20.673 8.514 0.207 1.00 52.33 H new ATOM 0 HA ALA A 15 21.911 9.550 2.615 1.00 23.21 H new ATOM 0 HB1 ALA A 15 19.658 9.173 3.559 1.00 10.24 H new ATOM 0 HB2 ALA A 15 19.592 10.102 2.043 1.00 10.24 H new ATOM 0 HB3 ALA A 15 19.166 8.374 2.047 1.00 10.24 H new ATOM 226 N VAL A 16 21.672 6.384 2.081 1.00 60.33 N ATOM 227 CA VAL A 16 22.005 5.062 2.599 1.00 42.21 C ATOM 228 C VAL A 16 23.462 4.997 3.043 1.00 42.32 C ATOM 229 O VAL A 16 23.877 4.051 3.714 1.00 14.44 O ATOM 230 CB VAL A 16 21.751 3.966 1.547 1.00 42.42 C ATOM 231 CG1 VAL A 16 21.915 2.586 2.164 1.00 73.45 C ATOM 232 CG2 VAL A 16 20.367 4.126 0.935 1.00 24.24 C ATOM 0 H VAL A 16 21.478 6.408 1.080 1.00 60.33 H new ATOM 0 HA VAL A 16 21.358 4.887 3.458 1.00 42.21 H new ATOM 0 HB VAL A 16 22.489 4.071 0.752 1.00 42.42 H new ATOM 0 HG11 VAL A 16 21.732 1.824 1.406 1.00 73.45 H new ATOM 0 HG12 VAL A 16 22.929 2.478 2.549 1.00 73.45 H new ATOM 0 HG13 VAL A 16 21.202 2.465 2.980 1.00 73.45 H new ATOM 0 HG21 VAL A 16 20.204 3.343 0.194 1.00 24.24 H new ATOM 0 HG22 VAL A 16 19.612 4.048 1.717 1.00 24.24 H new ATOM 0 HG23 VAL A 16 20.292 5.102 0.455 1.00 24.24 H new ATOM 242 N LEU A 17 24.236 6.009 2.664 1.00 33.32 N ATOM 243 CA LEU A 17 25.648 6.068 3.024 1.00 63.33 C ATOM 244 C LEU A 17 25.934 7.274 3.912 1.00 42.52 C ATOM 245 O LEU A 17 26.891 7.276 4.687 1.00 40.34 O ATOM 246 CB LEU A 17 26.513 6.131 1.764 1.00 43.13 C ATOM 247 CG LEU A 17 27.412 4.922 1.505 1.00 22.51 C ATOM 248 CD1 LEU A 17 28.453 4.785 2.606 1.00 71.25 C ATOM 249 CD2 LEU A 17 26.580 3.652 1.395 1.00 51.30 C ATOM 0 H LEU A 17 23.909 6.799 2.108 1.00 33.32 H new ATOM 0 HA LEU A 17 25.894 5.164 3.581 1.00 63.33 H new ATOM 0 HB2 LEU A 17 25.857 6.261 0.903 1.00 43.13 H new ATOM 0 HB3 LEU A 17 27.141 7.020 1.823 1.00 43.13 H new ATOM 0 HG LEU A 17 27.931 5.076 0.559 1.00 22.51 H new ATOM 0 HD11 LEU A 17 29.084 3.919 2.405 1.00 71.25 H new ATOM 0 HD12 LEU A 17 29.069 5.683 2.638 1.00 71.25 H new ATOM 0 HD13 LEU A 17 27.953 4.654 3.566 1.00 71.25 H new ATOM 0 HD21 LEU A 17 27.237 2.802 1.211 1.00 51.30 H new ATOM 0 HD22 LEU A 17 26.033 3.493 2.325 1.00 51.30 H new ATOM 0 HD23 LEU A 17 25.873 3.750 0.571 1.00 51.30 H new ATOM 261 N LYS A 18 25.097 8.300 3.796 1.00 71.44 N ATOM 262 CA LYS A 18 25.256 9.512 4.590 1.00 41.02 C ATOM 263 C LYS A 18 25.049 9.222 6.073 1.00 53.11 C ATOM 264 O LYS A 18 25.826 9.668 6.917 1.00 34.04 O ATOM 265 CB LYS A 18 24.267 10.584 4.126 1.00 64.14 C ATOM 266 CG LYS A 18 24.734 12.003 4.403 1.00 33.41 C ATOM 267 CD LYS A 18 23.704 13.026 3.954 1.00 20.22 C ATOM 268 CE LYS A 18 23.537 13.022 2.442 1.00 33.15 C ATOM 269 NZ LYS A 18 22.686 14.152 1.976 1.00 63.34 N ATOM 0 H LYS A 18 24.301 8.316 3.159 1.00 71.44 H new ATOM 0 HA LYS A 18 26.273 9.879 4.448 1.00 41.02 H new ATOM 0 HB2 LYS A 18 24.095 10.469 3.056 1.00 64.14 H new ATOM 0 HB3 LYS A 18 23.310 10.422 4.621 1.00 64.14 H new ATOM 0 HG2 LYS A 18 24.926 12.122 5.469 1.00 33.41 H new ATOM 0 HG3 LYS A 18 25.677 12.184 3.887 1.00 33.41 H new ATOM 0 HD2 LYS A 18 22.746 12.811 4.428 1.00 20.22 H new ATOM 0 HD3 LYS A 18 24.008 14.019 4.285 1.00 20.22 H new ATOM 0 HE2 LYS A 18 24.517 13.085 1.968 1.00 33.15 H new ATOM 0 HE3 LYS A 18 23.091 12.078 2.128 1.00 33.15 H new ATOM 0 HZ1 LYS A 18 22.596 14.115 0.941 1.00 63.34 H new ATOM 0 HZ2 LYS A 18 21.743 14.078 2.408 1.00 63.34 H new ATOM 0 HZ3 LYS A 18 23.124 15.054 2.253 1.00 63.34 H new ATOM 283 N VAL A 19 23.997 8.471 6.383 1.00 14.30 N ATOM 284 CA VAL A 19 23.689 8.120 7.764 1.00 32.41 C ATOM 285 C VAL A 19 24.442 6.866 8.193 1.00 61.51 C ATOM 286 O VAL A 19 24.802 6.713 9.361 1.00 31.20 O ATOM 287 CB VAL A 19 22.179 7.891 7.962 1.00 75.32 C ATOM 288 CG1 VAL A 19 21.425 9.211 7.899 1.00 65.22 C ATOM 289 CG2 VAL A 19 21.648 6.914 6.923 1.00 54.50 C ATOM 0 H VAL A 19 23.344 8.094 5.696 1.00 14.30 H new ATOM 0 HA VAL A 19 24.006 8.960 8.382 1.00 32.41 H new ATOM 0 HB VAL A 19 22.021 7.457 8.950 1.00 75.32 H new ATOM 0 HG11 VAL A 19 20.360 9.029 8.041 1.00 65.22 H new ATOM 0 HG12 VAL A 19 21.787 9.875 8.684 1.00 65.22 H new ATOM 0 HG13 VAL A 19 21.587 9.676 6.927 1.00 65.22 H new ATOM 0 HG21 VAL A 19 20.580 6.764 7.078 1.00 54.50 H new ATOM 0 HG22 VAL A 19 21.817 7.317 5.925 1.00 54.50 H new ATOM 0 HG23 VAL A 19 22.167 5.960 7.022 1.00 54.50 H new ATOM 299 N LEU A 20 24.679 5.970 7.241 1.00 74.22 N ATOM 300 CA LEU A 20 25.391 4.727 7.519 1.00 14.31 C ATOM 301 C LEU A 20 26.709 5.004 8.234 1.00 22.24 C ATOM 302 O LEU A 20 27.234 4.147 8.946 1.00 21.23 O ATOM 303 CB LEU A 20 25.653 3.964 6.219 1.00 15.43 C ATOM 304 CG LEU A 20 24.987 2.593 6.100 1.00 22.24 C ATOM 305 CD1 LEU A 20 25.435 1.891 4.828 1.00 71.03 C ATOM 306 CD2 LEU A 20 25.302 1.740 7.321 1.00 74.12 C ATOM 0 H LEU A 20 24.389 6.081 6.270 1.00 74.22 H new ATOM 0 HA LEU A 20 24.766 4.117 8.171 1.00 14.31 H new ATOM 0 HB2 LEU A 20 25.319 4.582 5.385 1.00 15.43 H new ATOM 0 HB3 LEU A 20 26.729 3.834 6.108 1.00 15.43 H new ATOM 0 HG LEU A 20 23.908 2.737 6.050 1.00 22.24 H new ATOM 0 HD11 LEU A 20 24.951 0.917 4.760 1.00 71.03 H new ATOM 0 HD12 LEU A 20 25.159 2.494 3.963 1.00 71.03 H new ATOM 0 HD13 LEU A 20 26.517 1.758 4.847 1.00 71.03 H new ATOM 0 HD21 LEU A 20 24.820 0.768 7.220 1.00 74.12 H new ATOM 0 HD22 LEU A 20 26.380 1.604 7.401 1.00 74.12 H new ATOM 0 HD23 LEU A 20 24.931 2.237 8.217 1.00 74.12 H new ATOM 318 N THR A 21 27.240 6.208 8.042 1.00 32.53 N ATOM 319 CA THR A 21 28.496 6.598 8.669 1.00 21.03 C ATOM 320 C THR A 21 28.362 6.645 10.187 1.00 14.50 C ATOM 321 O THR A 21 29.324 6.400 10.915 1.00 64.44 O ATOM 322 CB THR A 21 28.973 7.973 8.164 1.00 33.12 C ATOM 323 OG1 THR A 21 28.620 8.138 6.786 1.00 22.42 O ATOM 324 CG2 THR A 21 30.478 8.118 8.329 1.00 60.12 C ATOM 0 H THR A 21 26.819 6.930 7.457 1.00 32.53 H new ATOM 0 HA THR A 21 29.233 5.843 8.396 1.00 21.03 H new ATOM 0 HB THR A 21 28.483 8.744 8.759 1.00 33.12 H new ATOM 0 HG1 THR A 21 27.761 8.605 6.722 1.00 22.42 H new ATOM 0 HG21 THR A 21 30.791 9.097 7.966 1.00 60.12 H new ATOM 0 HG22 THR A 21 30.739 8.021 9.383 1.00 60.12 H new ATOM 0 HG23 THR A 21 30.983 7.340 7.757 1.00 60.12 H new ATOM 332 N THR A 22 27.161 6.963 10.661 1.00 75.24 N ATOM 333 CA THR A 22 26.900 7.043 12.092 1.00 21.13 C ATOM 334 C THR A 22 27.361 5.778 12.807 1.00 62.44 C ATOM 335 O THR A 22 27.852 5.833 13.933 1.00 0.03 O ATOM 336 CB THR A 22 25.403 7.264 12.379 1.00 1.45 C ATOM 337 OG1 THR A 22 24.641 6.153 11.894 1.00 44.43 O ATOM 338 CG2 THR A 22 24.911 8.547 11.727 1.00 51.32 C ATOM 0 H THR A 22 26.353 7.169 10.073 1.00 75.24 H new ATOM 0 HA THR A 22 27.464 7.896 12.468 1.00 21.13 H new ATOM 0 HB THR A 22 25.271 7.350 13.458 1.00 1.45 H new ATOM 0 HG1 THR A 22 24.263 6.373 11.017 1.00 44.43 H new ATOM 0 HG21 THR A 22 23.851 8.682 11.943 1.00 51.32 H new ATOM 0 HG22 THR A 22 25.473 9.394 12.121 1.00 51.32 H new ATOM 0 HG23 THR A 22 25.056 8.486 10.648 1.00 51.32 H new ATOM 346 N GLY A 23 27.200 4.637 12.143 1.00 65.31 N ATOM 347 CA GLY A 23 27.606 3.373 12.731 1.00 41.25 C ATOM 348 C GLY A 23 28.876 2.826 12.109 1.00 11.03 C ATOM 349 O GLY A 23 29.508 1.924 12.662 1.00 53.43 O ATOM 0 H GLY A 23 26.796 4.565 11.209 1.00 65.31 H new ATOM 0 HA2 GLY A 23 27.758 3.506 13.802 1.00 41.25 H new ATOM 0 HA3 GLY A 23 26.803 2.645 12.611 1.00 41.25 H new ATOM 353 N LEU A 24 29.251 3.370 10.957 1.00 53.02 N ATOM 354 CA LEU A 24 30.453 2.930 10.258 1.00 23.32 C ATOM 355 C LEU A 24 31.564 3.968 10.379 1.00 23.33 C ATOM 356 O LEU A 24 31.523 5.014 9.733 1.00 11.40 O ATOM 357 CB LEU A 24 30.143 2.668 8.783 1.00 20.34 C ATOM 358 CG LEU A 24 31.331 2.264 7.909 1.00 33.42 C ATOM 359 CD1 LEU A 24 30.903 1.243 6.866 1.00 32.11 C ATOM 360 CD2 LEU A 24 31.942 3.487 7.242 1.00 62.24 C ATOM 0 H LEU A 24 28.740 4.117 10.487 1.00 53.02 H new ATOM 0 HA LEU A 24 30.794 2.004 10.721 1.00 23.32 H new ATOM 0 HB2 LEU A 24 29.391 1.881 8.725 1.00 20.34 H new ATOM 0 HB3 LEU A 24 29.696 3.568 8.361 1.00 20.34 H new ATOM 0 HG LEU A 24 32.088 1.806 8.546 1.00 33.42 H new ATOM 0 HD11 LEU A 24 31.761 0.967 6.253 1.00 32.11 H new ATOM 0 HD12 LEU A 24 30.513 0.356 7.364 1.00 32.11 H new ATOM 0 HD13 LEU A 24 30.128 1.674 6.232 1.00 32.11 H new ATOM 0 HD21 LEU A 24 32.786 3.181 6.624 1.00 62.24 H new ATOM 0 HD22 LEU A 24 31.193 3.973 6.618 1.00 62.24 H new ATOM 0 HD23 LEU A 24 32.286 4.184 8.006 1.00 62.24 H new TER 372 LEU A 24