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+ -176:sc= -0.96 (180deg=-1.15) 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=-0.00457 USER MOD Single : A 22 THR OG1 : rot 83:sc= 0.0639 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.779 -0.233 -5.782 1.00 12.32 N ATOM 2 CA GLY A 1 0.427 0.256 -4.461 1.00 54.15 C ATOM 3 C GLY A 1 1.623 0.798 -3.706 1.00 25.15 C ATOM 4 O GLY A 1 2.168 1.844 -4.060 1.00 11.02 O ATOM 0 H1 GLY A 1 -0.073 -0.593 -6.257 1.00 12.32 H new ATOM 0 H2 GLY A 1 1.186 0.543 -6.342 1.00 12.32 H new ATOM 0 H3 GLY A 1 1.476 -1.000 -5.694 1.00 12.32 H new ATOM 0 HA2 GLY A 1 -0.325 1.040 -4.555 1.00 54.15 H new ATOM 0 HA3 GLY A 1 -0.026 -0.552 -3.887 1.00 54.15 H new ATOM 8 N ILE A 2 2.033 0.086 -2.661 1.00 1.21 N ATOM 9 CA ILE A 2 3.173 0.503 -1.853 1.00 34.40 C ATOM 10 C ILE A 2 4.440 0.596 -2.696 1.00 54.14 C ATOM 11 O ILE A 2 5.365 1.336 -2.365 1.00 63.52 O ATOM 12 CB ILE A 2 3.418 -0.469 -0.683 1.00 45.24 C ATOM 13 CG1 ILE A 2 2.129 -0.681 0.112 1.00 54.13 C ATOM 14 CG2 ILE A 2 4.523 0.059 0.220 1.00 62.32 C ATOM 15 CD1 ILE A 2 1.543 0.599 0.666 1.00 71.11 C ATOM 0 H ILE A 2 1.593 -0.782 -2.354 1.00 1.21 H new ATOM 0 HA ILE A 2 2.933 1.488 -1.453 1.00 34.40 H new ATOM 0 HB ILE A 2 3.734 -1.430 -1.088 1.00 45.24 H new ATOM 0 HG12 ILE A 2 1.391 -1.161 -0.530 1.00 54.13 H new ATOM 0 HG13 ILE A 2 2.328 -1.366 0.936 1.00 54.13 H new ATOM 0 HG21 ILE A 2 4.685 -0.638 1.042 1.00 62.32 H new ATOM 0 HG22 ILE A 2 5.444 0.163 -0.354 1.00 62.32 H new ATOM 0 HG23 ILE A 2 4.233 1.031 0.620 1.00 62.32 H new ATOM 0 HD11 ILE A 2 0.631 0.373 1.218 1.00 71.11 H new ATOM 0 HD12 ILE A 2 2.264 1.070 1.334 1.00 71.11 H new ATOM 0 HD13 ILE A 2 1.311 1.278 -0.155 1.00 71.11 H new ATOM 27 N GLY A 3 4.473 -0.159 -3.791 1.00 13.53 N ATOM 28 CA GLY A 3 5.630 -0.145 -4.666 1.00 70.13 C ATOM 29 C GLY A 3 5.961 1.246 -5.169 1.00 14.21 C ATOM 30 O GLY A 3 7.071 1.498 -5.637 1.00 3.35 O ATOM 0 H GLY A 3 3.719 -0.779 -4.087 1.00 13.53 H new ATOM 0 HA2 GLY A 3 6.490 -0.549 -4.132 1.00 70.13 H new ATOM 0 HA3 GLY A 3 5.446 -0.801 -5.517 1.00 70.13 H new ATOM 34 N LYS A 4 4.994 2.153 -5.075 1.00 32.24 N ATOM 35 CA LYS A 4 5.186 3.527 -5.524 1.00 22.35 C ATOM 36 C LYS A 4 5.904 4.351 -4.460 1.00 1.21 C ATOM 37 O LYS A 4 6.706 5.228 -4.778 1.00 5.30 O ATOM 38 CB LYS A 4 3.838 4.169 -5.858 1.00 41.21 C ATOM 39 CG LYS A 4 3.027 4.554 -4.633 1.00 1.30 C ATOM 40 CD LYS A 4 1.536 4.532 -4.922 1.00 55.20 C ATOM 41 CE LYS A 4 1.152 5.585 -5.951 1.00 35.51 C ATOM 42 NZ LYS A 4 -0.307 5.882 -5.922 1.00 13.21 N ATOM 0 H LYS A 4 4.069 1.961 -4.691 1.00 32.24 H new ATOM 0 HA LYS A 4 5.804 3.507 -6.422 1.00 22.35 H new ATOM 0 HB2 LYS A 4 4.009 5.059 -6.464 1.00 41.21 H new ATOM 0 HB3 LYS A 4 3.256 3.476 -6.466 1.00 41.21 H new ATOM 0 HG2 LYS A 4 3.250 3.867 -3.817 1.00 1.30 H new ATOM 0 HG3 LYS A 4 3.319 5.550 -4.300 1.00 1.30 H new ATOM 0 HD2 LYS A 4 1.249 3.545 -5.285 1.00 55.20 H new ATOM 0 HD3 LYS A 4 0.983 4.705 -3.999 1.00 55.20 H new ATOM 0 HE2 LYS A 4 1.713 6.500 -5.761 1.00 35.51 H new ATOM 0 HE3 LYS A 4 1.433 5.240 -6.946 1.00 35.51 H new ATOM 0 HZ1 LYS A 4 -0.529 6.604 -6.637 1.00 13.21 H new ATOM 0 HZ2 LYS A 4 -0.842 5.014 -6.128 1.00 13.21 H new ATOM 0 HZ3 LYS A 4 -0.571 6.236 -4.980 1.00 13.21 H new ATOM 56 N ALA A 5 5.611 4.062 -3.196 1.00 41.41 N ATOM 57 CA ALA A 5 6.232 4.775 -2.086 1.00 75.21 C ATOM 58 C ALA A 5 7.627 4.233 -1.797 1.00 63.34 C ATOM 59 O ALA A 5 8.553 4.993 -1.512 1.00 2.30 O ATOM 60 CB ALA A 5 5.359 4.679 -0.844 1.00 34.14 C ATOM 0 H ALA A 5 4.948 3.340 -2.915 1.00 41.41 H new ATOM 0 HA ALA A 5 6.330 5.823 -2.369 1.00 75.21 H new ATOM 0 HB1 ALA A 5 5.834 5.216 -0.023 1.00 34.14 H new ATOM 0 HB2 ALA A 5 4.384 5.120 -1.050 1.00 34.14 H new ATOM 0 HB3 ALA A 5 5.232 3.632 -0.568 1.00 34.14 H new ATOM 66 N LEU A 6 7.772 2.914 -1.873 1.00 10.43 N ATOM 67 CA LEU A 6 9.056 2.270 -1.619 1.00 32.23 C ATOM 68 C LEU A 6 10.036 2.542 -2.755 1.00 70.33 C ATOM 69 O LEU A 6 11.249 2.421 -2.586 1.00 5.33 O ATOM 70 CB LEU A 6 8.866 0.762 -1.443 1.00 40.13 C ATOM 71 CG LEU A 6 9.677 0.109 -0.323 1.00 42.35 C ATOM 72 CD1 LEU A 6 11.151 0.462 -0.457 1.00 34.45 C ATOM 73 CD2 LEU A 6 9.146 0.535 1.038 1.00 71.44 C ATOM 0 H LEU A 6 7.017 2.270 -2.108 1.00 10.43 H new ATOM 0 HA LEU A 6 9.469 2.688 -0.701 1.00 32.23 H new ATOM 0 HB2 LEU A 6 7.809 0.568 -1.259 1.00 40.13 H new ATOM 0 HB3 LEU A 6 9.121 0.272 -2.382 1.00 40.13 H new ATOM 0 HG LEU A 6 9.574 -0.973 -0.408 1.00 42.35 H new ATOM 0 HD11 LEU A 6 11.713 -0.011 0.348 1.00 34.45 H new ATOM 0 HD12 LEU A 6 11.524 0.107 -1.418 1.00 34.45 H new ATOM 0 HD13 LEU A 6 11.273 1.544 -0.398 1.00 34.45 H new ATOM 0 HD21 LEU A 6 9.735 0.061 1.823 1.00 71.44 H new ATOM 0 HD22 LEU A 6 9.219 1.618 1.134 1.00 71.44 H new ATOM 0 HD23 LEU A 6 8.103 0.231 1.133 1.00 71.44 H new ATOM 85 N LYS A 7 9.502 2.911 -3.915 1.00 12.05 N ATOM 86 CA LYS A 7 10.328 3.204 -5.080 1.00 2.15 C ATOM 87 C LYS A 7 10.914 4.610 -4.992 1.00 34.14 C ATOM 88 O LYS A 7 12.009 4.870 -5.490 1.00 53.05 O ATOM 89 CB LYS A 7 9.506 3.062 -6.362 1.00 61.24 C ATOM 90 CG LYS A 7 9.615 1.690 -7.005 1.00 72.04 C ATOM 91 CD LYS A 7 11.014 1.434 -7.541 1.00 14.31 C ATOM 92 CE LYS A 7 11.764 0.428 -6.682 1.00 71.10 C ATOM 93 NZ LYS A 7 12.786 -0.319 -7.467 1.00 53.41 N ATOM 0 H LYS A 7 8.500 3.014 -4.073 1.00 12.05 H new ATOM 0 HA LYS A 7 11.149 2.488 -5.101 1.00 2.15 H new ATOM 0 HB2 LYS A 7 8.459 3.267 -6.137 1.00 61.24 H new ATOM 0 HB3 LYS A 7 9.832 3.817 -7.078 1.00 61.24 H new ATOM 0 HG2 LYS A 7 9.359 0.923 -6.274 1.00 72.04 H new ATOM 0 HG3 LYS A 7 8.893 1.610 -7.818 1.00 72.04 H new ATOM 0 HD2 LYS A 7 10.951 1.065 -8.565 1.00 14.31 H new ATOM 0 HD3 LYS A 7 11.569 2.371 -7.574 1.00 14.31 H new ATOM 0 HE2 LYS A 7 12.249 0.947 -5.855 1.00 71.10 H new ATOM 0 HE3 LYS A 7 11.056 -0.276 -6.245 1.00 71.10 H new ATOM 0 HZ1 LYS A 7 13.275 -0.995 -6.846 1.00 53.41 H new ATOM 0 HZ2 LYS A 7 12.321 -0.835 -8.241 1.00 53.41 H new ATOM 0 HZ3 LYS A 7 13.477 0.350 -7.863 1.00 53.41 H new ATOM 107 N LYS A 8 10.178 5.513 -4.353 1.00 12.30 N ATOM 108 CA LYS A 8 10.624 6.892 -4.197 1.00 5.54 C ATOM 109 C LYS A 8 11.945 6.954 -3.435 1.00 34.21 C ATOM 110 O LYS A 8 12.717 7.900 -3.588 1.00 35.15 O ATOM 111 CB LYS A 8 9.562 7.714 -3.464 1.00 12.35 C ATOM 112 CG LYS A 8 9.685 7.657 -1.951 1.00 31.43 C ATOM 113 CD LYS A 8 8.341 7.866 -1.274 1.00 32.24 C ATOM 114 CE LYS A 8 8.453 7.742 0.238 1.00 1.33 C ATOM 115 NZ LYS A 8 7.445 6.797 0.794 1.00 43.30 N ATOM 0 H LYS A 8 9.269 5.314 -3.935 1.00 12.30 H new ATOM 0 HA LYS A 8 10.778 7.312 -5.191 1.00 5.54 H new ATOM 0 HB2 LYS A 8 9.632 8.753 -3.787 1.00 12.35 H new ATOM 0 HB3 LYS A 8 8.574 7.356 -3.753 1.00 12.35 H new ATOM 0 HG2 LYS A 8 10.097 6.692 -1.655 1.00 31.43 H new ATOM 0 HG3 LYS A 8 10.386 8.420 -1.613 1.00 31.43 H new ATOM 0 HD2 LYS A 8 7.952 8.851 -1.531 1.00 32.24 H new ATOM 0 HD3 LYS A 8 7.626 7.133 -1.648 1.00 32.24 H new ATOM 0 HE2 LYS A 8 9.454 7.401 0.501 1.00 1.33 H new ATOM 0 HE3 LYS A 8 8.321 8.723 0.694 1.00 1.33 H new ATOM 0 HZ1 LYS A 8 7.509 6.792 1.832 1.00 43.30 H new ATOM 0 HZ2 LYS A 8 6.492 7.098 0.508 1.00 43.30 H new ATOM 0 HZ3 LYS A 8 7.629 5.840 0.431 1.00 43.30 H new ATOM 129 N ALA A 9 12.198 5.938 -2.616 1.00 13.21 N ATOM 130 CA ALA A 9 13.426 5.876 -1.834 1.00 21.44 C ATOM 131 C ALA A 9 14.653 5.868 -2.739 1.00 4.44 C ATOM 132 O ALA A 9 15.754 6.218 -2.312 1.00 64.32 O ATOM 133 CB ALA A 9 13.420 4.645 -0.939 1.00 60.33 C ATOM 0 H ALA A 9 11.569 5.147 -2.477 1.00 13.21 H new ATOM 0 HA ALA A 9 13.474 6.767 -1.208 1.00 21.44 H new ATOM 0 HB1 ALA A 9 14.343 4.611 -0.361 1.00 60.33 H new ATOM 0 HB2 ALA A 9 12.568 4.693 -0.261 1.00 60.33 H new ATOM 0 HB3 ALA A 9 13.344 3.748 -1.554 1.00 60.33 H new ATOM 139 N LYS A 10 14.458 5.468 -3.990 1.00 74.41 N ATOM 140 CA LYS A 10 15.548 5.415 -4.957 1.00 30.13 C ATOM 141 C LYS A 10 16.275 6.754 -5.030 1.00 71.13 C ATOM 142 O LYS A 10 17.466 6.809 -5.335 1.00 44.44 O ATOM 143 CB LYS A 10 15.013 5.036 -6.340 1.00 2.23 C ATOM 144 CG LYS A 10 14.260 6.161 -7.029 1.00 61.44 C ATOM 145 CD LYS A 10 13.231 5.623 -8.010 1.00 3.20 C ATOM 146 CE LYS A 10 13.826 5.440 -9.398 1.00 4.13 C ATOM 147 NZ LYS A 10 13.405 4.153 -10.016 1.00 64.43 N ATOM 0 H LYS A 10 13.553 5.175 -4.359 1.00 74.41 H new ATOM 0 HA LYS A 10 16.256 4.654 -4.628 1.00 30.13 H new ATOM 0 HB2 LYS A 10 15.847 4.728 -6.971 1.00 2.23 H new ATOM 0 HB3 LYS A 10 14.352 4.175 -6.241 1.00 2.23 H new ATOM 0 HG2 LYS A 10 13.763 6.779 -6.281 1.00 61.44 H new ATOM 0 HG3 LYS A 10 14.966 6.803 -7.556 1.00 61.44 H new ATOM 0 HD2 LYS A 10 12.847 4.669 -7.649 1.00 3.20 H new ATOM 0 HD3 LYS A 10 12.385 6.308 -8.063 1.00 3.20 H new ATOM 0 HE2 LYS A 10 13.518 6.268 -10.037 1.00 4.13 H new ATOM 0 HE3 LYS A 10 14.914 5.474 -9.334 1.00 4.13 H new ATOM 0 HZ1 LYS A 10 13.831 4.066 -10.961 1.00 64.43 H new ATOM 0 HZ2 LYS A 10 13.721 3.362 -9.419 1.00 64.43 H new ATOM 0 HZ3 LYS A 10 12.369 4.131 -10.100 1.00 64.43 H new ATOM 161 N LYS A 11 15.551 7.831 -4.747 1.00 52.45 N ATOM 162 CA LYS A 11 16.127 9.171 -4.779 1.00 34.44 C ATOM 163 C LYS A 11 16.943 9.441 -3.519 1.00 0.21 C ATOM 164 O LYS A 11 17.940 10.160 -3.557 1.00 5.35 O ATOM 165 CB LYS A 11 15.022 10.220 -4.918 1.00 55.12 C ATOM 166 CG LYS A 11 14.222 10.434 -3.645 1.00 13.22 C ATOM 167 CD LYS A 11 14.785 11.578 -2.818 1.00 23.41 C ATOM 168 CE LYS A 11 14.683 11.291 -1.328 1.00 22.24 C ATOM 169 NZ LYS A 11 13.499 11.954 -0.715 1.00 72.31 N ATOM 0 H LYS A 11 14.564 7.803 -4.493 1.00 52.45 H new ATOM 0 HA LYS A 11 16.790 9.235 -5.642 1.00 34.44 H new ATOM 0 HB2 LYS A 11 15.468 11.167 -5.220 1.00 55.12 H new ATOM 0 HB3 LYS A 11 14.344 9.918 -5.716 1.00 55.12 H new ATOM 0 HG2 LYS A 11 13.183 10.644 -3.898 1.00 13.22 H new ATOM 0 HG3 LYS A 11 14.227 9.519 -3.053 1.00 13.22 H new ATOM 0 HD2 LYS A 11 15.828 11.744 -3.087 1.00 23.41 H new ATOM 0 HD3 LYS A 11 14.246 12.496 -3.051 1.00 23.41 H new ATOM 0 HE2 LYS A 11 14.619 10.215 -1.169 1.00 22.24 H new ATOM 0 HE3 LYS A 11 15.590 11.634 -0.829 1.00 22.24 H new ATOM 0 HZ1 LYS A 11 13.465 11.734 0.301 1.00 72.31 H new ATOM 0 HZ2 LYS A 11 13.572 12.983 -0.844 1.00 72.31 H new ATOM 0 HZ3 LYS A 11 12.632 11.608 -1.173 1.00 72.31 H new ATOM 183 N GLY A 12 16.513 8.859 -2.404 1.00 20.44 N ATOM 184 CA GLY A 12 17.217 9.048 -1.149 1.00 12.33 C ATOM 185 C GLY A 12 18.293 8.005 -0.924 1.00 32.41 C ATOM 186 O GLY A 12 18.790 7.846 0.192 1.00 54.24 O ATOM 0 H GLY A 12 15.689 8.260 -2.347 1.00 20.44 H new ATOM 0 HA2 GLY A 12 17.669 10.040 -1.135 1.00 12.33 H new ATOM 0 HA3 GLY A 12 16.503 9.012 -0.326 1.00 12.33 H new ATOM 190 N ILE A 13 18.652 7.290 -1.985 1.00 25.03 N ATOM 191 CA ILE A 13 19.676 6.256 -1.897 1.00 72.32 C ATOM 192 C ILE A 13 20.958 6.802 -1.277 1.00 74.34 C ATOM 193 O ILE A 13 21.583 6.149 -0.443 1.00 1.11 O ATOM 194 CB ILE A 13 20.000 5.666 -3.282 1.00 73.54 C ATOM 195 CG1 ILE A 13 21.152 4.664 -3.178 1.00 12.24 C ATOM 196 CG2 ILE A 13 20.343 6.776 -4.264 1.00 63.10 C ATOM 197 CD1 ILE A 13 22.501 5.258 -3.518 1.00 30.33 C ATOM 0 H ILE A 13 18.249 7.408 -2.915 1.00 25.03 H new ATOM 0 HA ILE A 13 19.274 5.468 -1.260 1.00 72.32 H new ATOM 0 HB ILE A 13 19.119 5.141 -3.651 1.00 73.54 H new ATOM 0 HG12 ILE A 13 21.185 4.264 -2.164 1.00 12.24 H new ATOM 0 HG13 ILE A 13 20.955 3.825 -3.845 1.00 12.24 H new ATOM 0 HG21 ILE A 13 20.570 6.343 -5.238 1.00 63.10 H new ATOM 0 HG22 ILE A 13 19.495 7.454 -4.357 1.00 63.10 H new ATOM 0 HG23 ILE A 13 21.211 7.327 -3.901 1.00 63.10 H new ATOM 0 HD11 ILE A 13 23.270 4.492 -3.423 1.00 30.33 H new ATOM 0 HD12 ILE A 13 22.486 5.633 -4.542 1.00 30.33 H new ATOM 0 HD13 ILE A 13 22.720 6.078 -2.835 1.00 30.33 H new ATOM 209 N GLY A 14 21.343 8.005 -1.691 1.00 15.52 N ATOM 210 CA GLY A 14 22.547 8.620 -1.165 1.00 1.44 C ATOM 211 C GLY A 14 22.546 8.696 0.349 1.00 33.14 C ATOM 212 O GLY A 14 23.601 8.803 0.973 1.00 1.41 O ATOM 0 H GLY A 14 20.842 8.565 -2.381 1.00 15.52 H new ATOM 0 HA2 GLY A 14 23.416 8.052 -1.496 1.00 1.44 H new ATOM 0 HA3 GLY A 14 22.647 9.625 -1.576 1.00 1.44 H new ATOM 216 N ALA A 15 21.357 8.641 0.942 1.00 44.11 N ATOM 217 CA ALA A 15 21.223 8.704 2.392 1.00 23.40 C ATOM 218 C ALA A 15 21.652 7.391 3.040 1.00 12.41 C ATOM 219 O ALA A 15 22.001 7.355 4.220 1.00 11.01 O ATOM 220 CB ALA A 15 19.790 9.040 2.775 1.00 11.44 C ATOM 0 H ALA A 15 20.473 8.553 0.440 1.00 44.11 H new ATOM 0 HA ALA A 15 21.880 9.492 2.759 1.00 23.40 H new ATOM 0 HB1 ALA A 15 19.704 9.084 3.861 1.00 11.44 H new ATOM 0 HB2 ALA A 15 19.517 10.006 2.350 1.00 11.44 H new ATOM 0 HB3 ALA A 15 19.120 8.271 2.389 1.00 11.44 H new ATOM 226 N VAL A 16 21.622 6.315 2.261 1.00 23.41 N ATOM 227 CA VAL A 16 22.008 5.000 2.759 1.00 21.14 C ATOM 228 C VAL A 16 23.496 4.952 3.088 1.00 30.33 C ATOM 229 O VAL A 16 23.968 4.022 3.744 1.00 44.10 O ATOM 230 CB VAL A 16 21.684 3.895 1.737 1.00 74.32 C ATOM 231 CG1 VAL A 16 21.919 2.520 2.344 1.00 72.25 C ATOM 232 CG2 VAL A 16 20.251 4.031 1.243 1.00 64.44 C ATOM 0 H VAL A 16 21.334 6.328 1.282 1.00 23.41 H new ATOM 0 HA VAL A 16 21.432 4.824 3.667 1.00 21.14 H new ATOM 0 HB VAL A 16 22.351 4.007 0.883 1.00 74.32 H new ATOM 0 HG11 VAL A 16 21.685 1.752 1.607 1.00 72.25 H new ATOM 0 HG12 VAL A 16 22.963 2.428 2.644 1.00 72.25 H new ATOM 0 HG13 VAL A 16 21.278 2.393 3.216 1.00 72.25 H new ATOM 0 HG21 VAL A 16 20.039 3.242 0.521 1.00 64.44 H new ATOM 0 HG22 VAL A 16 19.566 3.945 2.086 1.00 64.44 H new ATOM 0 HG23 VAL A 16 20.121 5.003 0.767 1.00 64.44 H new ATOM 242 N LEU A 17 24.230 5.959 2.630 1.00 44.14 N ATOM 243 CA LEU A 17 25.666 6.033 2.875 1.00 5.03 C ATOM 244 C LEU A 17 26.005 7.221 3.770 1.00 44.12 C ATOM 245 O LEU A 17 27.021 7.218 4.467 1.00 55.25 O ATOM 246 CB LEU A 17 26.425 6.144 1.552 1.00 63.42 C ATOM 247 CG LEU A 17 27.513 5.096 1.312 1.00 5.44 C ATOM 248 CD1 LEU A 17 27.757 4.910 -0.177 1.00 52.32 C ATOM 249 CD2 LEU A 17 28.801 5.494 2.019 1.00 21.03 C ATOM 0 H LEU A 17 23.855 6.736 2.087 1.00 44.14 H new ATOM 0 HA LEU A 17 25.970 5.119 3.385 1.00 5.03 H new ATOM 0 HB2 LEU A 17 25.704 6.084 0.737 1.00 63.42 H new ATOM 0 HB3 LEU A 17 26.883 7.132 1.500 1.00 63.42 H new ATOM 0 HG LEU A 17 27.173 4.146 1.725 1.00 5.44 H new ATOM 0 HD11 LEU A 17 28.534 4.161 -0.328 1.00 52.32 H new ATOM 0 HD12 LEU A 17 26.836 4.580 -0.658 1.00 52.32 H new ATOM 0 HD13 LEU A 17 28.076 5.856 -0.614 1.00 52.32 H new ATOM 0 HD21 LEU A 17 29.564 4.737 1.838 1.00 21.03 H new ATOM 0 HD22 LEU A 17 29.144 6.455 1.636 1.00 21.03 H new ATOM 0 HD23 LEU A 17 28.618 5.575 3.090 1.00 21.03 H new ATOM 261 N LYS A 18 25.148 8.236 3.747 1.00 33.33 N ATOM 262 CA LYS A 18 25.353 9.430 4.558 1.00 30.13 C ATOM 263 C LYS A 18 25.242 9.104 6.044 1.00 2.13 C ATOM 264 O LYS A 18 26.015 9.607 6.860 1.00 43.03 O ATOM 265 CB LYS A 18 24.332 10.507 4.184 1.00 4.10 C ATOM 266 CG LYS A 18 24.419 10.949 2.733 1.00 33.04 C ATOM 267 CD LYS A 18 25.040 12.330 2.607 1.00 13.01 C ATOM 268 CE LYS A 18 26.535 12.296 2.882 1.00 63.23 C ATOM 269 NZ LYS A 18 27.084 13.657 3.134 1.00 22.11 N ATOM 0 H LYS A 18 24.304 8.255 3.175 1.00 33.33 H new ATOM 0 HA LYS A 18 26.357 9.805 4.360 1.00 30.13 H new ATOM 0 HB2 LYS A 18 23.329 10.129 4.380 1.00 4.10 H new ATOM 0 HB3 LYS A 18 24.478 11.374 4.829 1.00 4.10 H new ATOM 0 HG2 LYS A 18 25.011 10.230 2.168 1.00 33.04 H new ATOM 0 HG3 LYS A 18 23.422 10.956 2.293 1.00 33.04 H new ATOM 0 HD2 LYS A 18 24.862 12.720 1.605 1.00 13.01 H new ATOM 0 HD3 LYS A 18 24.556 13.013 3.305 1.00 13.01 H new ATOM 0 HE2 LYS A 18 26.731 11.660 3.745 1.00 63.23 H new ATOM 0 HE3 LYS A 18 27.050 11.848 2.032 1.00 63.23 H new ATOM 0 HZ1 LYS A 18 28.106 13.591 3.317 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 26.920 14.257 2.301 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 26.611 14.075 3.960 1.00 22.11 H new ATOM 283 N VAL A 19 24.277 8.258 6.390 1.00 53.23 N ATOM 284 CA VAL A 19 24.067 7.863 7.777 1.00 13.14 C ATOM 285 C VAL A 19 24.881 6.622 8.125 1.00 42.12 C ATOM 286 O VAL A 19 25.315 6.449 9.265 1.00 52.53 O ATOM 287 CB VAL A 19 22.579 7.584 8.062 1.00 21.25 C ATOM 288 CG1 VAL A 19 21.789 8.883 8.096 1.00 35.20 C ATOM 289 CG2 VAL A 19 22.008 6.629 7.025 1.00 43.34 C ATOM 0 H VAL A 19 23.628 7.833 5.728 1.00 53.23 H new ATOM 0 HA VAL A 19 24.398 8.696 8.397 1.00 13.14 H new ATOM 0 HB VAL A 19 22.497 7.112 9.041 1.00 21.25 H new ATOM 0 HG11 VAL A 19 20.740 8.666 8.299 1.00 35.20 H new ATOM 0 HG12 VAL A 19 22.184 9.529 8.880 1.00 35.20 H new ATOM 0 HG13 VAL A 19 21.876 9.387 7.133 1.00 35.20 H new ATOM 0 HG21 VAL A 19 20.956 6.443 7.242 1.00 43.34 H new ATOM 0 HG22 VAL A 19 22.101 7.071 6.033 1.00 43.34 H new ATOM 0 HG23 VAL A 19 22.557 5.688 7.056 1.00 43.34 H new ATOM 299 N LEU A 20 25.087 5.760 7.135 1.00 15.01 N ATOM 300 CA LEU A 20 25.850 4.533 7.335 1.00 4.41 C ATOM 301 C LEU A 20 27.218 4.836 7.939 1.00 42.04 C ATOM 302 O LEU A 20 27.834 3.978 8.572 1.00 33.31 O ATOM 303 CB LEU A 20 26.019 3.792 6.008 1.00 73.12 C ATOM 304 CG LEU A 20 25.293 2.451 5.891 1.00 21.04 C ATOM 305 CD1 LEU A 20 25.610 1.786 4.561 1.00 50.32 C ATOM 306 CD2 LEU A 20 25.671 1.538 7.049 1.00 54.11 C ATOM 0 H LEU A 20 24.736 5.888 6.186 1.00 15.01 H new ATOM 0 HA LEU A 20 25.298 3.900 8.030 1.00 4.41 H new ATOM 0 HB2 LEU A 20 25.671 4.442 5.205 1.00 73.12 H new ATOM 0 HB3 LEU A 20 27.083 3.622 5.843 1.00 73.12 H new ATOM 0 HG LEU A 20 24.220 2.636 5.934 1.00 21.04 H new ATOM 0 HD11 LEU A 20 25.084 0.833 4.496 1.00 50.32 H new ATOM 0 HD12 LEU A 20 25.289 2.434 3.745 1.00 50.32 H new ATOM 0 HD13 LEU A 20 26.684 1.614 4.487 1.00 50.32 H new ATOM 0 HD21 LEU A 20 25.145 0.588 6.950 1.00 54.11 H new ATOM 0 HD22 LEU A 20 26.746 1.361 7.036 1.00 54.11 H new ATOM 0 HD23 LEU A 20 25.392 2.011 7.991 1.00 54.11 H new ATOM 318 N THR A 21 27.689 6.063 7.740 1.00 53.51 N ATOM 319 CA THR A 21 28.983 6.480 8.265 1.00 52.31 C ATOM 320 C THR A 21 28.936 6.639 9.780 1.00 22.53 C ATOM 321 O THR A 21 29.940 6.444 10.467 1.00 31.10 O ATOM 322 CB THR A 21 29.443 7.809 7.635 1.00 21.43 C ATOM 323 OG1 THR A 21 29.026 7.873 6.267 1.00 70.30 O ATOM 324 CG2 THR A 21 30.955 7.951 7.717 1.00 65.31 C ATOM 0 H THR A 21 27.193 6.786 7.219 1.00 53.51 H new ATOM 0 HA THR A 21 29.696 5.697 8.006 1.00 52.31 H new ATOM 0 HB THR A 21 28.986 8.627 8.192 1.00 21.43 H new ATOM 0 HG1 THR A 21 29.321 8.721 5.875 1.00 70.30 H new ATOM 0 HG21 THR A 21 31.257 8.896 7.266 1.00 65.31 H new ATOM 0 HG22 THR A 21 31.266 7.931 8.761 1.00 65.31 H new ATOM 0 HG23 THR A 21 31.427 7.127 7.182 1.00 65.31 H new ATOM 332 N THR A 22 27.764 6.992 10.298 1.00 10.51 N ATOM 333 CA THR A 22 27.587 7.177 11.733 1.00 53.32 C ATOM 334 C THR A 22 27.982 5.922 12.502 1.00 44.11 C ATOM 335 O THR A 22 28.337 5.989 13.678 1.00 64.11 O ATOM 336 CB THR A 22 26.129 7.538 12.077 1.00 43.31 C ATOM 337 OG1 THR A 22 25.714 8.678 11.316 1.00 3.30 O ATOM 338 CG2 THR A 22 25.981 7.832 13.562 1.00 13.10 C ATOM 0 H THR A 22 26.923 7.156 9.745 1.00 10.51 H new ATOM 0 HA THR A 22 28.237 8.000 12.028 1.00 53.32 H new ATOM 0 HB THR A 22 25.498 6.685 11.827 1.00 43.31 H new ATOM 0 HG1 THR A 22 25.432 8.390 10.423 1.00 3.30 H new ATOM 0 HG21 THR A 22 24.944 8.084 13.781 1.00 13.10 H new ATOM 0 HG22 THR A 22 26.270 6.953 14.138 1.00 13.10 H new ATOM 0 HG23 THR A 22 26.623 8.670 13.833 1.00 13.10 H new ATOM 346 N GLY A 23 27.919 4.777 11.829 1.00 25.24 N ATOM 347 CA GLY A 23 28.275 3.522 12.466 1.00 10.11 C ATOM 348 C GLY A 23 29.427 2.825 11.770 1.00 33.51 C ATOM 349 O GLY A 23 30.003 1.877 12.306 1.00 65.14 O ATOM 0 H GLY A 23 27.628 4.696 10.855 1.00 25.24 H new ATOM 0 HA2 GLY A 23 28.542 3.709 13.506 1.00 10.11 H new ATOM 0 HA3 GLY A 23 27.407 2.863 12.474 1.00 10.11 H new ATOM 353 N LEU A 24 29.762 3.292 10.573 1.00 64.33 N ATOM 354 CA LEU A 24 30.853 2.705 9.801 1.00 55.33 C ATOM 355 C LEU A 24 32.062 3.634 9.774 1.00 51.54 C ATOM 356 O LEU A 24 31.939 4.821 9.470 1.00 2.04 O ATOM 357 CB LEU A 24 30.391 2.409 8.373 1.00 53.02 C ATOM 358 CG LEU A 24 31.059 1.218 7.685 1.00 42.44 C ATOM 359 CD1 LEU A 24 32.571 1.381 7.686 1.00 23.14 C ATOM 360 CD2 LEU A 24 30.660 -0.083 8.364 1.00 70.41 C ATOM 0 H LEU A 24 29.295 4.075 10.115 1.00 64.33 H new ATOM 0 HA LEU A 24 31.146 1.772 10.283 1.00 55.33 H new ATOM 0 HB2 LEU A 24 29.315 2.237 8.389 1.00 53.02 H new ATOM 0 HB3 LEU A 24 30.563 3.297 7.765 1.00 53.02 H new ATOM 0 HG LEU A 24 30.719 1.183 6.650 1.00 42.44 H new ATOM 0 HD11 LEU A 24 33.030 0.524 7.192 1.00 23.14 H new ATOM 0 HD12 LEU A 24 32.839 2.293 7.153 1.00 23.14 H new ATOM 0 HD13 LEU A 24 32.930 1.443 8.713 1.00 23.14 H new ATOM 0 HD21 LEU A 24 31.145 -0.920 7.861 1.00 70.41 H new ATOM 0 HD22 LEU A 24 30.971 -0.058 9.409 1.00 70.41 H new ATOM 0 HD23 LEU A 24 29.578 -0.205 8.310 1.00 70.41 H new TER 372 LEU A 24