USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=2 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+ 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 84:sc= 0.021 USER MOD Single : A 22 THR OG1 : rot 80:sc= 0.0227 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.401 0.261 -5.978 1.00 73.34 N ATOM 2 CA GLY A 1 0.224 0.282 -4.538 1.00 42.41 C ATOM 3 C GLY A 1 1.448 0.806 -3.812 1.00 35.41 C ATOM 4 O GLY A 1 1.994 1.848 -4.174 1.00 71.03 O ATOM 0 H1 GLY A 1 -0.462 -0.105 -6.429 1.00 73.34 H new ATOM 0 H2 GLY A 1 0.588 1.226 -6.319 1.00 73.34 H new ATOM 0 H3 GLY A 1 1.205 -0.353 -6.220 1.00 73.34 H new ATOM 0 HA2 GLY A 1 -0.636 0.904 -4.290 1.00 42.41 H new ATOM 0 HA3 GLY A 1 0.001 -0.726 -4.187 1.00 42.41 H new ATOM 8 N ILE A 2 1.878 0.082 -2.784 1.00 15.44 N ATOM 9 CA ILE A 2 3.043 0.481 -2.005 1.00 25.53 C ATOM 10 C ILE A 2 4.288 0.565 -2.882 1.00 30.51 C ATOM 11 O ILE A 2 5.265 1.223 -2.529 1.00 45.14 O ATOM 12 CB ILE A 2 3.310 -0.501 -0.848 1.00 53.21 C ATOM 13 CG1 ILE A 2 2.056 -0.659 0.014 1.00 34.41 C ATOM 14 CG2 ILE A 2 4.481 -0.020 -0.005 1.00 24.41 C ATOM 15 CD1 ILE A 2 1.575 0.638 0.626 1.00 72.14 C ATOM 0 H ILE A 2 1.437 -0.783 -2.472 1.00 15.44 H new ATOM 0 HA ILE A 2 2.824 1.466 -1.592 1.00 25.53 H new ATOM 0 HB ILE A 2 3.565 -1.474 -1.268 1.00 53.21 H new ATOM 0 HG12 ILE A 2 1.257 -1.082 -0.595 1.00 34.41 H new ATOM 0 HG13 ILE A 2 2.261 -1.373 0.811 1.00 34.41 H new ATOM 0 HG21 ILE A 2 4.657 -0.724 0.808 1.00 24.41 H new ATOM 0 HG22 ILE A 2 5.374 0.047 -0.627 1.00 24.41 H new ATOM 0 HG23 ILE A 2 4.252 0.962 0.409 1.00 24.41 H new ATOM 0 HD11 ILE A 2 0.683 0.450 1.223 1.00 72.14 H new ATOM 0 HD12 ILE A 2 2.357 1.052 1.262 1.00 72.14 H new ATOM 0 HD13 ILE A 2 1.338 1.348 -0.166 1.00 72.14 H new ATOM 27 N GLY A 3 4.244 -0.107 -4.029 1.00 15.31 N ATOM 28 CA GLY A 3 5.373 -0.094 -4.940 1.00 52.33 C ATOM 29 C GLY A 3 5.771 1.310 -5.351 1.00 14.24 C ATOM 30 O GLY A 3 6.878 1.532 -5.841 1.00 72.13 O ATOM 0 H GLY A 3 3.446 -0.660 -4.343 1.00 15.31 H new ATOM 0 HA2 GLY A 3 6.223 -0.585 -4.467 1.00 52.33 H new ATOM 0 HA3 GLY A 3 5.125 -0.673 -5.830 1.00 52.33 H new ATOM 34 N LYS A 4 4.865 2.262 -5.151 1.00 42.13 N ATOM 35 CA LYS A 4 5.126 3.653 -5.504 1.00 71.40 C ATOM 36 C LYS A 4 5.942 4.346 -4.418 1.00 25.51 C ATOM 37 O LYS A 4 6.812 5.166 -4.710 1.00 62.52 O ATOM 38 CB LYS A 4 3.809 4.401 -5.722 1.00 34.51 C ATOM 39 CG LYS A 4 2.975 4.544 -4.460 1.00 51.34 C ATOM 40 CD LYS A 4 3.230 5.874 -3.772 1.00 4.43 C ATOM 41 CE LYS A 4 2.849 5.822 -2.300 1.00 50.52 C ATOM 42 NZ LYS A 4 1.505 6.414 -2.055 1.00 35.25 N ATOM 0 H LYS A 4 3.944 2.096 -4.746 1.00 42.13 H new ATOM 0 HA LYS A 4 5.701 3.665 -6.430 1.00 71.40 H new ATOM 0 HB2 LYS A 4 4.025 5.393 -6.119 1.00 34.51 H new ATOM 0 HB3 LYS A 4 3.223 3.876 -6.477 1.00 34.51 H new ATOM 0 HG2 LYS A 4 1.917 4.459 -4.710 1.00 51.34 H new ATOM 0 HG3 LYS A 4 3.207 3.728 -3.775 1.00 51.34 H new ATOM 0 HD2 LYS A 4 4.283 6.138 -3.867 1.00 4.43 H new ATOM 0 HD3 LYS A 4 2.659 6.658 -4.269 1.00 4.43 H new ATOM 0 HE2 LYS A 4 2.858 4.787 -1.959 1.00 50.52 H new ATOM 0 HE3 LYS A 4 3.595 6.358 -1.712 1.00 50.52 H new ATOM 0 HZ1 LYS A 4 1.281 6.360 -1.041 1.00 35.25 H new ATOM 0 HZ2 LYS A 4 1.504 7.409 -2.357 1.00 35.25 H new ATOM 0 HZ3 LYS A 4 0.790 5.887 -2.596 1.00 35.25 H new ATOM 56 N ALA A 5 5.657 4.009 -3.164 1.00 42.22 N ATOM 57 CA ALA A 5 6.368 4.597 -2.035 1.00 72.41 C ATOM 58 C ALA A 5 7.715 3.916 -1.820 1.00 62.32 C ATOM 59 O ALA A 5 8.708 4.569 -1.498 1.00 44.45 O ATOM 60 CB ALA A 5 5.521 4.506 -0.774 1.00 44.00 C ATOM 0 H ALA A 5 4.939 3.332 -2.905 1.00 42.22 H new ATOM 0 HA ALA A 5 6.554 5.647 -2.260 1.00 72.41 H new ATOM 0 HB1 ALA A 5 6.064 4.949 0.061 1.00 44.00 H new ATOM 0 HB2 ALA A 5 4.585 5.044 -0.925 1.00 44.00 H new ATOM 0 HB3 ALA A 5 5.307 3.460 -0.554 1.00 44.00 H new ATOM 66 N LEU A 6 7.743 2.600 -1.999 1.00 31.30 N ATOM 67 CA LEU A 6 8.969 1.829 -1.824 1.00 4.41 C ATOM 68 C LEU A 6 9.936 2.075 -2.978 1.00 70.21 C ATOM 69 O LEU A 6 11.136 1.827 -2.860 1.00 43.45 O ATOM 70 CB LEU A 6 8.648 0.337 -1.721 1.00 53.55 C ATOM 71 CG LEU A 6 9.425 -0.446 -0.663 1.00 0.41 C ATOM 72 CD1 LEU A 6 10.921 -0.224 -0.826 1.00 73.34 C ATOM 73 CD2 LEU A 6 8.974 -0.045 0.734 1.00 24.44 C ATOM 0 H LEU A 6 6.930 2.044 -2.265 1.00 31.30 H new ATOM 0 HA LEU A 6 9.445 2.155 -0.899 1.00 4.41 H new ATOM 0 HB2 LEU A 6 7.583 0.229 -1.515 1.00 53.55 H new ATOM 0 HB3 LEU A 6 8.833 -0.122 -2.692 1.00 53.55 H new ATOM 0 HG LEU A 6 9.219 -1.508 -0.800 1.00 0.41 H new ATOM 0 HD11 LEU A 6 11.458 -0.789 -0.064 1.00 73.34 H new ATOM 0 HD12 LEU A 6 11.233 -0.560 -1.815 1.00 73.34 H new ATOM 0 HD13 LEU A 6 11.145 0.837 -0.716 1.00 73.34 H new ATOM 0 HD21 LEU A 6 9.537 -0.612 1.475 1.00 24.44 H new ATOM 0 HD22 LEU A 6 9.150 1.020 0.881 1.00 24.44 H new ATOM 0 HD23 LEU A 6 7.911 -0.256 0.848 1.00 24.44 H new ATOM 85 N LYS A 7 9.405 2.565 -4.093 1.00 64.02 N ATOM 86 CA LYS A 7 10.220 2.848 -5.269 1.00 3.13 C ATOM 87 C LYS A 7 10.948 4.180 -5.118 1.00 51.34 C ATOM 88 O LYS A 7 12.047 4.362 -5.642 1.00 62.22 O ATOM 89 CB LYS A 7 9.348 2.870 -6.526 1.00 41.31 C ATOM 90 CG LYS A 7 10.081 3.352 -7.766 1.00 70.12 C ATOM 91 CD LYS A 7 9.380 2.903 -9.038 1.00 3.04 C ATOM 92 CE LYS A 7 7.982 3.493 -9.141 1.00 60.42 C ATOM 93 NZ LYS A 7 7.444 3.404 -10.527 1.00 42.41 N ATOM 0 H LYS A 7 8.413 2.775 -4.207 1.00 64.02 H new ATOM 0 HA LYS A 7 10.963 2.057 -5.365 1.00 3.13 H new ATOM 0 HB2 LYS A 7 8.963 1.867 -6.709 1.00 41.31 H new ATOM 0 HB3 LYS A 7 8.487 3.515 -6.350 1.00 41.31 H new ATOM 0 HG2 LYS A 7 10.147 4.440 -7.751 1.00 70.12 H new ATOM 0 HG3 LYS A 7 11.102 2.970 -7.758 1.00 70.12 H new ATOM 0 HD2 LYS A 7 9.968 3.204 -9.905 1.00 3.04 H new ATOM 0 HD3 LYS A 7 9.319 1.815 -9.057 1.00 3.04 H new ATOM 0 HE2 LYS A 7 7.315 2.968 -8.458 1.00 60.42 H new ATOM 0 HE3 LYS A 7 8.004 4.536 -8.826 1.00 60.42 H new ATOM 0 HZ1 LYS A 7 6.490 3.816 -10.556 1.00 42.41 H new ATOM 0 HZ2 LYS A 7 8.067 3.927 -11.175 1.00 42.41 H new ATOM 0 HZ3 LYS A 7 7.399 2.407 -10.819 1.00 42.41 H new ATOM 107 N LYS A 8 10.329 5.110 -4.398 1.00 75.55 N ATOM 108 CA LYS A 8 10.918 6.425 -4.176 1.00 74.41 C ATOM 109 C LYS A 8 12.260 6.306 -3.462 1.00 64.43 C ATOM 110 O LYS A 8 13.121 7.176 -3.591 1.00 22.35 O ATOM 111 CB LYS A 8 9.968 7.300 -3.355 1.00 75.44 C ATOM 112 CG LYS A 8 10.119 7.121 -1.855 1.00 22.43 C ATOM 113 CD LYS A 8 8.825 7.432 -1.122 1.00 71.03 C ATOM 114 CE LYS A 8 8.888 6.993 0.333 1.00 42.14 C ATOM 115 NZ LYS A 8 7.999 7.815 1.199 1.00 1.33 N ATOM 0 H LYS A 8 9.419 4.977 -3.958 1.00 75.55 H new ATOM 0 HA LYS A 8 11.083 6.890 -5.148 1.00 74.41 H new ATOM 0 HB2 LYS A 8 10.142 8.346 -3.607 1.00 75.44 H new ATOM 0 HB3 LYS A 8 8.941 7.071 -3.638 1.00 75.44 H new ATOM 0 HG2 LYS A 8 10.423 6.097 -1.639 1.00 22.43 H new ATOM 0 HG3 LYS A 8 10.912 7.773 -1.488 1.00 22.43 H new ATOM 0 HD2 LYS A 8 8.626 8.503 -1.172 1.00 71.03 H new ATOM 0 HD3 LYS A 8 7.995 6.930 -1.619 1.00 71.03 H new ATOM 0 HE2 LYS A 8 8.600 5.944 0.409 1.00 42.14 H new ATOM 0 HE3 LYS A 8 9.915 7.069 0.691 1.00 42.14 H new ATOM 0 HZ1 LYS A 8 8.070 7.485 2.183 1.00 1.33 H new ATOM 0 HZ2 LYS A 8 8.289 8.812 1.147 1.00 1.33 H new ATOM 0 HZ3 LYS A 8 7.016 7.723 0.873 1.00 1.33 H new ATOM 129 N ALA A 9 12.432 5.223 -2.712 1.00 25.53 N ATOM 130 CA ALA A 9 13.672 4.989 -1.981 1.00 32.41 C ATOM 131 C ALA A 9 14.863 4.912 -2.930 1.00 73.31 C ATOM 132 O ALA A 9 16.005 5.139 -2.530 1.00 73.21 O ATOM 133 CB ALA A 9 13.567 3.713 -1.158 1.00 73.24 C ATOM 0 H ALA A 9 11.729 4.494 -2.594 1.00 25.53 H new ATOM 0 HA ALA A 9 13.832 5.831 -1.307 1.00 32.41 H new ATOM 0 HB1 ALA A 9 14.500 3.551 -0.618 1.00 73.24 H new ATOM 0 HB2 ALA A 9 12.747 3.806 -0.446 1.00 73.24 H new ATOM 0 HB3 ALA A 9 13.379 2.868 -1.820 1.00 73.24 H new ATOM 139 N LYS A 10 14.589 4.589 -4.190 1.00 4.41 N ATOM 140 CA LYS A 10 15.638 4.483 -5.198 1.00 32.35 C ATOM 141 C LYS A 10 16.503 5.739 -5.218 1.00 54.11 C ATOM 142 O LYS A 10 17.707 5.673 -5.466 1.00 73.32 O ATOM 143 CB LYS A 10 15.023 4.251 -6.580 1.00 24.11 C ATOM 144 CG LYS A 10 14.282 5.459 -7.126 1.00 63.14 C ATOM 145 CD LYS A 10 15.194 6.342 -7.962 1.00 23.51 C ATOM 146 CE LYS A 10 14.916 6.181 -9.449 1.00 22.04 C ATOM 147 NZ LYS A 10 16.081 6.595 -10.279 1.00 2.03 N ATOM 0 H LYS A 10 13.650 4.396 -4.537 1.00 4.41 H new ATOM 0 HA LYS A 10 16.270 3.633 -4.941 1.00 32.35 H new ATOM 0 HB2 LYS A 10 15.813 3.974 -7.278 1.00 24.11 H new ATOM 0 HB3 LYS A 10 14.335 3.407 -6.525 1.00 24.11 H new ATOM 0 HG2 LYS A 10 13.440 5.127 -7.733 1.00 63.14 H new ATOM 0 HG3 LYS A 10 13.870 6.039 -6.300 1.00 63.14 H new ATOM 0 HD2 LYS A 10 15.055 7.385 -7.676 1.00 23.51 H new ATOM 0 HD3 LYS A 10 16.234 6.091 -7.756 1.00 23.51 H new ATOM 0 HE2 LYS A 10 14.670 5.141 -9.662 1.00 22.04 H new ATOM 0 HE3 LYS A 10 14.045 6.777 -9.722 1.00 22.04 H new ATOM 0 HZ1 LYS A 10 15.852 6.470 -11.286 1.00 2.03 H new ATOM 0 HZ2 LYS A 10 16.300 7.595 -10.095 1.00 2.03 H new ATOM 0 HZ3 LYS A 10 16.906 6.009 -10.037 1.00 2.03 H new ATOM 161 N LYS A 11 15.881 6.884 -4.954 1.00 65.35 N ATOM 162 CA LYS A 11 16.594 8.156 -4.940 1.00 20.33 C ATOM 163 C LYS A 11 17.225 8.410 -3.575 1.00 23.24 C ATOM 164 O LYS A 11 18.225 9.118 -3.465 1.00 24.25 O ATOM 165 CB LYS A 11 15.643 9.301 -5.295 1.00 32.23 C ATOM 166 CG LYS A 11 16.257 10.679 -5.118 1.00 61.41 C ATOM 167 CD LYS A 11 15.245 11.779 -5.389 1.00 41.21 C ATOM 168 CE LYS A 11 14.093 11.734 -4.397 1.00 22.11 C ATOM 169 NZ LYS A 11 13.972 13.004 -3.629 1.00 42.10 N ATOM 0 H LYS A 11 14.885 6.957 -4.747 1.00 65.35 H new ATOM 0 HA LYS A 11 17.388 8.107 -5.685 1.00 20.33 H new ATOM 0 HB2 LYS A 11 15.320 9.186 -6.330 1.00 32.23 H new ATOM 0 HB3 LYS A 11 14.751 9.227 -4.673 1.00 32.23 H new ATOM 0 HG2 LYS A 11 16.642 10.779 -4.103 1.00 61.41 H new ATOM 0 HG3 LYS A 11 17.106 10.790 -5.793 1.00 61.41 H new ATOM 0 HD2 LYS A 11 15.737 12.750 -5.332 1.00 41.21 H new ATOM 0 HD3 LYS A 11 14.858 11.677 -6.403 1.00 41.21 H new ATOM 0 HE2 LYS A 11 13.162 11.542 -4.930 1.00 22.11 H new ATOM 0 HE3 LYS A 11 14.241 10.904 -3.706 1.00 22.11 H new ATOM 0 HZ1 LYS A 11 13.176 12.933 -2.964 1.00 42.10 H new ATOM 0 HZ2 LYS A 11 14.851 13.175 -3.100 1.00 42.10 H new ATOM 0 HZ3 LYS A 11 13.805 13.793 -4.286 1.00 42.10 H new ATOM 183 N GLY A 12 16.635 7.826 -2.536 1.00 73.12 N ATOM 184 CA GLY A 12 17.154 8.000 -1.193 1.00 3.55 C ATOM 185 C GLY A 12 18.257 7.013 -0.864 1.00 54.14 C ATOM 186 O GLY A 12 18.718 6.944 0.275 1.00 2.42 O ATOM 0 H GLY A 12 15.806 7.235 -2.601 1.00 73.12 H new ATOM 0 HA2 GLY A 12 17.535 9.015 -1.083 1.00 3.55 H new ATOM 0 HA3 GLY A 12 16.342 7.885 -0.475 1.00 3.55 H new ATOM 190 N ILE A 13 18.678 6.246 -1.864 1.00 23.12 N ATOM 191 CA ILE A 13 19.733 5.257 -1.675 1.00 13.30 C ATOM 192 C ILE A 13 20.972 5.888 -1.050 1.00 44.32 C ATOM 193 O ILE A 13 21.590 5.314 -0.155 1.00 22.40 O ATOM 194 CB ILE A 13 20.125 4.591 -3.007 1.00 42.41 C ATOM 195 CG1 ILE A 13 21.306 3.641 -2.799 1.00 32.33 C ATOM 196 CG2 ILE A 13 20.466 5.648 -4.047 1.00 42.11 C ATOM 197 CD1 ILE A 13 22.646 4.260 -3.129 1.00 72.10 C ATOM 0 H ILE A 13 18.305 6.290 -2.812 1.00 23.12 H new ATOM 0 HA ILE A 13 19.337 4.497 -1.001 1.00 13.30 H new ATOM 0 HB ILE A 13 19.276 4.012 -3.370 1.00 42.41 H new ATOM 0 HG12 ILE A 13 21.315 3.307 -1.761 1.00 32.33 H new ATOM 0 HG13 ILE A 13 21.162 2.755 -3.417 1.00 32.33 H new ATOM 0 HG21 ILE A 13 20.741 5.162 -4.983 1.00 42.11 H new ATOM 0 HG22 ILE A 13 19.600 6.289 -4.212 1.00 42.11 H new ATOM 0 HG23 ILE A 13 21.302 6.251 -3.692 1.00 42.11 H new ATOM 0 HD11 ILE A 13 23.436 3.529 -2.958 1.00 72.10 H new ATOM 0 HD12 ILE A 13 22.657 4.568 -4.174 1.00 72.10 H new ATOM 0 HD13 ILE A 13 22.812 5.129 -2.493 1.00 72.10 H new ATOM 209 N GLY A 14 21.330 7.076 -1.528 1.00 50.52 N ATOM 210 CA GLY A 14 22.493 7.767 -1.004 1.00 5.42 C ATOM 211 C GLY A 14 22.453 7.909 0.505 1.00 72.42 C ATOM 212 O GLY A 14 23.492 8.041 1.151 1.00 51.13 O ATOM 0 H GLY A 14 20.835 7.572 -2.269 1.00 50.52 H new ATOM 0 HA2 GLY A 14 23.394 7.224 -1.291 1.00 5.42 H new ATOM 0 HA3 GLY A 14 22.559 8.756 -1.457 1.00 5.42 H new ATOM 216 N ALA A 15 21.249 7.882 1.068 1.00 43.11 N ATOM 217 CA ALA A 15 21.078 8.008 2.510 1.00 75.12 C ATOM 218 C ALA A 15 21.599 6.772 3.235 1.00 75.43 C ATOM 219 O ALA A 15 21.954 6.833 4.412 1.00 44.44 O ATOM 220 CB ALA A 15 19.613 8.243 2.848 1.00 32.54 C ATOM 0 H ALA A 15 20.378 7.774 0.548 1.00 43.11 H new ATOM 0 HA ALA A 15 21.660 8.866 2.847 1.00 75.12 H new ATOM 0 HB1 ALA A 15 19.499 8.335 3.928 1.00 32.54 H new ATOM 0 HB2 ALA A 15 19.271 9.160 2.367 1.00 32.54 H new ATOM 0 HB3 ALA A 15 19.018 7.403 2.491 1.00 32.54 H new ATOM 226 N VAL A 16 21.640 5.649 2.525 1.00 62.43 N ATOM 227 CA VAL A 16 22.118 4.397 3.101 1.00 42.34 C ATOM 228 C VAL A 16 23.608 4.471 3.417 1.00 53.51 C ATOM 229 O VAL A 16 24.151 3.607 4.106 1.00 43.12 O ATOM 230 CB VAL A 16 21.864 3.210 2.153 1.00 44.13 C ATOM 231 CG1 VAL A 16 22.182 1.895 2.847 1.00 34.44 C ATOM 232 CG2 VAL A 16 20.428 3.226 1.653 1.00 73.41 C ATOM 0 H VAL A 16 21.348 5.580 1.550 1.00 62.43 H new ATOM 0 HA VAL A 16 21.561 4.240 4.025 1.00 42.34 H new ATOM 0 HB VAL A 16 22.525 3.307 1.292 1.00 44.13 H new ATOM 0 HG11 VAL A 16 21.997 1.068 2.162 1.00 34.44 H new ATOM 0 HG12 VAL A 16 23.229 1.887 3.150 1.00 34.44 H new ATOM 0 HG13 VAL A 16 21.549 1.786 3.727 1.00 34.44 H new ATOM 0 HG21 VAL A 16 20.266 2.380 0.984 1.00 73.41 H new ATOM 0 HG22 VAL A 16 19.747 3.154 2.501 1.00 73.41 H new ATOM 0 HG23 VAL A 16 20.240 4.155 1.115 1.00 73.41 H new ATOM 242 N LEU A 17 24.263 5.510 2.910 1.00 64.41 N ATOM 243 CA LEU A 17 25.692 5.698 3.139 1.00 52.24 C ATOM 244 C LEU A 17 25.947 6.924 4.010 1.00 73.02 C ATOM 245 O LEU A 17 26.960 7.006 4.704 1.00 42.21 O ATOM 246 CB LEU A 17 26.427 5.844 1.805 1.00 11.41 C ATOM 247 CG LEU A 17 27.867 6.351 1.885 1.00 64.03 C ATOM 248 CD1 LEU A 17 28.756 5.326 2.572 1.00 44.20 C ATOM 249 CD2 LEU A 17 28.397 6.673 0.495 1.00 62.20 C ATOM 0 H LEU A 17 23.828 6.234 2.338 1.00 64.41 H new ATOM 0 HA LEU A 17 26.070 4.819 3.661 1.00 52.24 H new ATOM 0 HB2 LEU A 17 26.431 4.874 1.307 1.00 11.41 H new ATOM 0 HB3 LEU A 17 25.858 6.525 1.172 1.00 11.41 H new ATOM 0 HG LEU A 17 27.878 7.266 2.477 1.00 64.03 H new ATOM 0 HD11 LEU A 17 29.777 5.704 2.620 1.00 44.20 H new ATOM 0 HD12 LEU A 17 28.389 5.144 3.582 1.00 44.20 H new ATOM 0 HD13 LEU A 17 28.740 4.394 2.007 1.00 44.20 H new ATOM 0 HD21 LEU A 17 29.423 7.033 0.571 1.00 62.20 H new ATOM 0 HD22 LEU A 17 28.372 5.774 -0.121 1.00 62.20 H new ATOM 0 HD23 LEU A 17 27.776 7.443 0.038 1.00 62.20 H new ATOM 261 N LYS A 18 25.019 7.875 3.970 1.00 21.54 N ATOM 262 CA LYS A 18 25.140 9.095 4.758 1.00 1.44 C ATOM 263 C LYS A 18 25.106 8.785 6.251 1.00 32.14 C ATOM 264 O LYS A 18 25.922 9.293 7.020 1.00 22.12 O ATOM 265 CB LYS A 18 24.015 10.070 4.403 1.00 34.44 C ATOM 266 CG LYS A 18 24.082 10.582 2.975 1.00 35.10 C ATOM 267 CD LYS A 18 23.627 12.029 2.880 1.00 73.55 C ATOM 268 CE LYS A 18 22.167 12.182 3.280 1.00 64.41 C ATOM 269 NZ LYS A 18 21.985 13.228 4.324 1.00 44.14 N ATOM 0 H LYS A 18 24.175 7.823 3.400 1.00 21.54 H new ATOM 0 HA LYS A 18 26.100 9.555 4.523 1.00 1.44 H new ATOM 0 HB2 LYS A 18 23.056 9.577 4.559 1.00 34.44 H new ATOM 0 HB3 LYS A 18 24.052 10.918 5.086 1.00 34.44 H new ATOM 0 HG2 LYS A 18 25.103 10.496 2.604 1.00 35.10 H new ATOM 0 HG3 LYS A 18 23.457 9.960 2.335 1.00 35.10 H new ATOM 0 HD2 LYS A 18 24.249 12.650 3.525 1.00 73.55 H new ATOM 0 HD3 LYS A 18 23.766 12.389 1.861 1.00 73.55 H new ATOM 0 HE2 LYS A 18 21.575 12.439 2.402 1.00 64.41 H new ATOM 0 HE3 LYS A 18 21.790 11.229 3.651 1.00 64.41 H new ATOM 0 HZ1 LYS A 18 20.977 13.302 4.569 1.00 44.14 H new ATOM 0 HZ2 LYS A 18 22.530 12.971 5.172 1.00 44.14 H new ATOM 0 HZ3 LYS A 18 22.321 14.143 3.961 1.00 44.14 H new ATOM 283 N VAL A 19 24.157 7.946 6.655 1.00 12.44 N ATOM 284 CA VAL A 19 24.018 7.566 8.056 1.00 1.11 C ATOM 285 C VAL A 19 24.943 6.405 8.404 1.00 35.04 C ATOM 286 O VAL A 19 25.429 6.301 9.531 1.00 20.42 O ATOM 287 CB VAL A 19 22.567 7.171 8.389 1.00 23.33 C ATOM 288 CG1 VAL A 19 21.670 8.399 8.408 1.00 73.45 C ATOM 289 CG2 VAL A 19 22.055 6.140 7.395 1.00 54.12 C ATOM 0 H VAL A 19 23.473 7.517 6.032 1.00 12.44 H new ATOM 0 HA VAL A 19 24.294 8.437 8.650 1.00 1.11 H new ATOM 0 HB VAL A 19 22.549 6.724 9.383 1.00 23.33 H new ATOM 0 HG11 VAL A 19 20.649 8.100 8.645 1.00 73.45 H new ATOM 0 HG12 VAL A 19 22.028 9.099 9.163 1.00 73.45 H new ATOM 0 HG13 VAL A 19 21.690 8.879 7.430 1.00 73.45 H new ATOM 0 HG21 VAL A 19 21.028 5.872 7.645 1.00 54.12 H new ATOM 0 HG22 VAL A 19 22.086 6.558 6.389 1.00 54.12 H new ATOM 0 HG23 VAL A 19 22.683 5.250 7.438 1.00 54.12 H new ATOM 299 N LEU A 20 25.182 5.534 7.430 1.00 33.13 N ATOM 300 CA LEU A 20 26.049 4.379 7.633 1.00 63.30 C ATOM 301 C LEU A 20 27.411 4.808 8.171 1.00 73.24 C ATOM 302 O LEU A 20 28.120 4.020 8.797 1.00 20.22 O ATOM 303 CB LEU A 20 26.225 3.612 6.321 1.00 30.32 C ATOM 304 CG LEU A 20 25.557 2.238 6.253 1.00 65.35 C ATOM 305 CD1 LEU A 20 26.317 1.232 7.104 1.00 51.20 C ATOM 306 CD2 LEU A 20 24.105 2.327 6.698 1.00 42.50 C ATOM 0 H LEU A 20 24.788 5.606 6.492 1.00 33.13 H new ATOM 0 HA LEU A 20 25.578 3.727 8.368 1.00 63.30 H new ATOM 0 HB2 LEU A 20 25.833 4.225 5.509 1.00 30.32 H new ATOM 0 HB3 LEU A 20 27.292 3.485 6.138 1.00 30.32 H new ATOM 0 HG LEU A 20 25.578 1.897 5.218 1.00 65.35 H new ATOM 0 HD11 LEU A 20 25.827 0.260 7.043 1.00 51.20 H new ATOM 0 HD12 LEU A 20 27.340 1.146 6.739 1.00 51.20 H new ATOM 0 HD13 LEU A 20 26.329 1.568 8.141 1.00 51.20 H new ATOM 0 HD21 LEU A 20 23.646 1.340 6.643 1.00 42.50 H new ATOM 0 HD22 LEU A 20 24.061 2.691 7.725 1.00 42.50 H new ATOM 0 HD23 LEU A 20 23.566 3.014 6.046 1.00 42.50 H new ATOM 318 N THR A 21 27.770 6.064 7.924 1.00 72.15 N ATOM 319 CA THR A 21 29.045 6.599 8.383 1.00 22.43 C ATOM 320 C THR A 21 29.043 6.805 9.894 1.00 55.14 C ATOM 321 O THR A 21 30.085 6.725 10.544 1.00 22.11 O ATOM 322 CB THR A 21 29.375 7.936 7.694 1.00 14.43 C ATOM 323 OG1 THR A 21 28.913 7.916 6.339 1.00 41.01 O ATOM 324 CG2 THR A 21 30.872 8.205 7.722 1.00 73.15 C ATOM 0 H THR A 21 27.195 6.730 7.408 1.00 72.15 H new ATOM 0 HA THR A 21 29.808 5.866 8.120 1.00 22.43 H new ATOM 0 HB THR A 21 28.869 8.734 8.238 1.00 14.43 H new ATOM 0 HG1 THR A 21 27.963 8.154 6.314 1.00 41.01 H new ATOM 0 HG21 THR A 21 31.080 9.155 7.229 1.00 73.15 H new ATOM 0 HG22 THR A 21 31.214 8.250 8.756 1.00 73.15 H new ATOM 0 HG23 THR A 21 31.395 7.404 7.201 1.00 73.15 H new ATOM 332 N THR A 22 27.864 7.071 10.448 1.00 53.01 N ATOM 333 CA THR A 22 27.725 7.289 11.882 1.00 4.42 C ATOM 334 C THR A 22 28.255 6.099 12.673 1.00 30.22 C ATOM 335 O THR A 22 28.655 6.237 13.828 1.00 32.04 O ATOM 336 CB THR A 22 26.257 7.539 12.273 1.00 34.14 C ATOM 337 OG1 THR A 22 25.732 8.643 11.528 1.00 73.12 O ATOM 338 CG2 THR A 22 26.134 7.822 13.763 1.00 50.30 C ATOM 0 H THR A 22 26.991 7.141 9.925 1.00 53.01 H new ATOM 0 HA THR A 22 28.313 8.174 12.125 1.00 4.42 H new ATOM 0 HB THR A 22 25.685 6.640 12.041 1.00 34.14 H new ATOM 0 HG1 THR A 22 25.477 8.341 10.631 1.00 73.12 H new ATOM 0 HG21 THR A 22 25.088 7.995 14.015 1.00 50.30 H new ATOM 0 HG22 THR A 22 26.507 6.967 14.328 1.00 50.30 H new ATOM 0 HG23 THR A 22 26.719 8.706 14.015 1.00 50.30 H new ATOM 346 N GLY A 23 28.255 4.928 12.043 1.00 44.12 N ATOM 347 CA GLY A 23 28.739 3.730 12.704 1.00 60.14 C ATOM 348 C GLY A 23 29.911 3.100 11.977 1.00 2.34 C ATOM 349 O GLY A 23 30.578 2.213 12.511 1.00 33.43 O ATOM 0 H GLY A 23 27.929 4.788 11.087 1.00 44.12 H new ATOM 0 HA2 GLY A 23 29.037 3.976 13.723 1.00 60.14 H new ATOM 0 HA3 GLY A 23 27.928 3.005 12.776 1.00 60.14 H new ATOM 353 N LEU A 24 30.163 3.558 10.756 1.00 5.22 N ATOM 354 CA LEU A 24 31.263 3.033 9.954 1.00 31.21 C ATOM 355 C LEU A 24 32.586 3.144 10.705 1.00 61.33 C ATOM 356 O LEU A 24 33.434 2.255 10.624 1.00 73.22 O ATOM 357 CB LEU A 24 31.354 3.783 8.624 1.00 75.21 C ATOM 358 CG LEU A 24 32.458 3.326 7.670 1.00 51.21 C ATOM 359 CD1 LEU A 24 31.866 2.570 6.491 1.00 73.11 C ATOM 360 CD2 LEU A 24 33.272 4.518 7.187 1.00 32.11 C ATOM 0 H LEU A 24 29.621 4.292 10.299 1.00 5.22 H new ATOM 0 HA LEU A 24 31.066 1.979 9.757 1.00 31.21 H new ATOM 0 HB2 LEU A 24 30.397 3.690 8.111 1.00 75.21 H new ATOM 0 HB3 LEU A 24 31.500 4.842 8.836 1.00 75.21 H new ATOM 0 HG LEU A 24 33.123 2.652 8.210 1.00 51.21 H new ATOM 0 HD11 LEU A 24 32.667 2.253 5.823 1.00 73.11 H new ATOM 0 HD12 LEU A 24 31.328 1.694 6.854 1.00 73.11 H new ATOM 0 HD13 LEU A 24 31.179 3.220 5.950 1.00 73.11 H new ATOM 0 HD21 LEU A 24 34.053 4.174 6.509 1.00 32.11 H new ATOM 0 HD22 LEU A 24 32.619 5.217 6.664 1.00 32.11 H new ATOM 0 HD23 LEU A 24 33.728 5.018 8.042 1.00 32.11 H new TER 372 LEU A 24