USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 363 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -149:sc= -0.0325 (180deg=-0.37) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.939 -0.906 3.875 1.00 11.00 N ATOM 2 CA GLU A 1 14.553 0.449 3.520 1.00 43.05 C ATOM 3 C GLU A 1 13.583 0.433 2.337 1.00 31.34 C ATOM 4 O GLU A 1 12.472 0.951 2.434 1.00 64.21 O ATOM 5 CB GLU A 1 15.783 1.305 3.209 1.00 64.53 C ATOM 6 CG GLU A 1 16.348 1.937 4.482 1.00 71.30 C ATOM 7 CD GLU A 1 17.876 1.856 4.502 1.00 32.32 C ATOM 8 OE1 GLU A 1 18.496 2.646 3.758 1.00 55.42 O ATOM 9 OE2 GLU A 1 18.389 1.005 5.261 1.00 52.31 O ATOM 0 H1 GLU A 1 15.598 -0.880 4.679 1.00 11.00 H new ATOM 0 H2 GLU A 1 14.093 -1.450 4.138 1.00 11.00 H new ATOM 0 H3 GLU A 1 15.403 -1.359 3.062 1.00 11.00 H new ATOM 0 HA GLU A 1 14.045 0.897 4.374 1.00 43.05 H new ATOM 0 HB2 GLU A 1 16.547 0.690 2.734 1.00 64.53 H new ATOM 0 HB3 GLU A 1 15.516 2.087 2.498 1.00 64.53 H new ATOM 0 HG2 GLU A 1 16.035 2.979 4.545 1.00 71.30 H new ATOM 0 HG3 GLU A 1 15.942 1.428 5.356 1.00 71.30 H new ATOM 16 N ILE A 2 14.037 -0.169 1.248 1.00 14.22 N ATOM 17 CA ILE A 2 13.223 -0.260 0.048 1.00 4.24 C ATOM 18 C ILE A 2 12.318 -1.490 0.143 1.00 53.22 C ATOM 19 O ILE A 2 11.252 -1.529 -0.470 1.00 33.24 O ATOM 20 CB ILE A 2 14.106 -0.242 -1.202 1.00 14.51 C ATOM 21 CG1 ILE A 2 15.154 -1.356 -1.148 1.00 44.44 C ATOM 22 CG2 ILE A 2 14.742 1.134 -1.404 1.00 42.34 C ATOM 23 CD1 ILE A 2 15.726 -1.638 -2.539 1.00 53.21 C ATOM 0 H ILE A 2 14.959 -0.599 1.171 1.00 14.22 H new ATOM 0 HA ILE A 2 12.572 0.610 -0.037 1.00 4.24 H new ATOM 0 HB ILE A 2 13.475 -0.435 -2.070 1.00 14.51 H new ATOM 0 HG12 ILE A 2 15.959 -1.070 -0.471 1.00 44.44 H new ATOM 0 HG13 ILE A 2 14.705 -2.264 -0.745 1.00 44.44 H new ATOM 0 HG21 ILE A 2 15.364 1.119 -2.299 1.00 42.34 H new ATOM 0 HG22 ILE A 2 13.959 1.883 -1.519 1.00 42.34 H new ATOM 0 HG23 ILE A 2 15.357 1.381 -0.539 1.00 42.34 H new ATOM 0 HD11 ILE A 2 16.468 -2.433 -2.473 1.00 53.21 H new ATOM 0 HD12 ILE A 2 14.922 -1.947 -3.207 1.00 53.21 H new ATOM 0 HD13 ILE A 2 16.196 -0.735 -2.929 1.00 53.21 H new ATOM 35 N ALA A 3 12.775 -2.464 0.917 1.00 4.04 N ATOM 36 CA ALA A 3 12.021 -3.691 1.100 1.00 75.12 C ATOM 37 C ALA A 3 10.646 -3.357 1.684 1.00 74.41 C ATOM 38 O ALA A 3 9.624 -3.816 1.177 1.00 30.32 O ATOM 39 CB ALA A 3 12.814 -4.651 1.989 1.00 53.35 C ATOM 0 H ALA A 3 13.659 -2.427 1.425 1.00 4.04 H new ATOM 0 HA ALA A 3 11.862 -4.189 0.144 1.00 75.12 H new ATOM 0 HB1 ALA A 3 12.247 -5.572 2.126 1.00 53.35 H new ATOM 0 HB2 ALA A 3 13.769 -4.880 1.516 1.00 53.35 H new ATOM 0 HB3 ALA A 3 12.991 -4.186 2.959 1.00 53.35 H new ATOM 45 N ALA A 4 10.666 -2.560 2.741 1.00 54.03 N ATOM 46 CA ALA A 4 9.434 -2.158 3.399 1.00 35.42 C ATOM 47 C ALA A 4 8.600 -1.309 2.438 1.00 51.23 C ATOM 48 O ALA A 4 7.372 -1.374 2.452 1.00 4.43 O ATOM 49 CB ALA A 4 9.764 -1.417 4.696 1.00 2.33 C ATOM 0 H ALA A 4 11.516 -2.181 3.159 1.00 54.03 H new ATOM 0 HA ALA A 4 8.840 -3.032 3.666 1.00 35.42 H new ATOM 0 HB1 ALA A 4 8.839 -1.116 5.188 1.00 2.33 H new ATOM 0 HB2 ALA A 4 10.330 -2.074 5.357 1.00 2.33 H new ATOM 0 HB3 ALA A 4 10.358 -0.532 4.468 1.00 2.33 H new ATOM 55 N LEU A 5 9.302 -0.531 1.626 1.00 22.43 N ATOM 56 CA LEU A 5 8.643 0.330 0.659 1.00 53.34 C ATOM 57 C LEU A 5 7.731 -0.516 -0.233 1.00 54.44 C ATOM 58 O LEU A 5 6.545 -0.223 -0.368 1.00 74.20 O ATOM 59 CB LEU A 5 9.674 1.152 -0.117 1.00 72.52 C ATOM 60 CG LEU A 5 9.280 1.548 -1.541 1.00 1.24 C ATOM 61 CD1 LEU A 5 8.249 2.679 -1.531 1.00 3.35 C ATOM 62 CD2 LEU A 5 10.515 1.905 -2.372 1.00 73.01 C ATOM 0 H LEU A 5 10.321 -0.479 1.618 1.00 22.43 H new ATOM 0 HA LEU A 5 8.008 1.056 1.166 1.00 53.34 H new ATOM 0 HB2 LEU A 5 9.884 2.061 0.447 1.00 72.52 H new ATOM 0 HB3 LEU A 5 10.603 0.584 -0.163 1.00 72.52 H new ATOM 0 HG LEU A 5 8.809 0.688 -2.017 1.00 1.24 H new ATOM 0 HD11 LEU A 5 7.986 2.941 -2.556 1.00 3.35 H new ATOM 0 HD12 LEU A 5 7.355 2.352 -1.000 1.00 3.35 H new ATOM 0 HD13 LEU A 5 8.670 3.551 -1.030 1.00 3.35 H new ATOM 0 HD21 LEU A 5 10.207 2.183 -3.380 1.00 73.01 H new ATOM 0 HD22 LEU A 5 11.036 2.742 -1.908 1.00 73.01 H new ATOM 0 HD23 LEU A 5 11.182 1.044 -2.421 1.00 73.01 H new ATOM 74 N GLU A 6 8.321 -1.547 -0.818 1.00 45.53 N ATOM 75 CA GLU A 6 7.578 -2.436 -1.694 1.00 13.21 C ATOM 76 C GLU A 6 6.379 -3.031 -0.953 1.00 52.24 C ATOM 77 O GLU A 6 5.330 -3.266 -1.550 1.00 63.24 O ATOM 78 CB GLU A 6 8.481 -3.540 -2.249 1.00 74.21 C ATOM 79 CG GLU A 6 9.546 -2.960 -3.182 1.00 62.42 C ATOM 80 CD GLU A 6 9.213 -3.258 -4.645 1.00 42.21 C ATOM 81 OE1 GLU A 6 9.298 -4.449 -5.016 1.00 61.34 O ATOM 82 OE2 GLU A 6 8.881 -2.287 -5.361 1.00 12.24 O ATOM 0 H GLU A 6 9.306 -1.787 -0.703 1.00 45.53 H new ATOM 0 HA GLU A 6 7.208 -1.855 -2.539 1.00 13.21 H new ATOM 0 HB2 GLU A 6 8.962 -4.069 -1.426 1.00 74.21 H new ATOM 0 HB3 GLU A 6 7.878 -4.271 -2.789 1.00 74.21 H new ATOM 0 HG2 GLU A 6 9.617 -1.882 -3.034 1.00 62.42 H new ATOM 0 HG3 GLU A 6 10.520 -3.381 -2.934 1.00 62.42 H new ATOM 89 N LYS A 7 6.574 -3.256 0.338 1.00 54.35 N ATOM 90 CA LYS A 7 5.521 -3.818 1.167 1.00 52.12 C ATOM 91 C LYS A 7 4.458 -2.748 1.428 1.00 10.52 C ATOM 92 O LYS A 7 3.283 -3.066 1.608 1.00 12.50 O ATOM 93 CB LYS A 7 6.109 -4.425 2.443 1.00 62.04 C ATOM 94 CG LYS A 7 5.997 -5.950 2.426 1.00 13.01 C ATOM 95 CD LYS A 7 4.582 -6.399 2.799 1.00 32.12 C ATOM 96 CE LYS A 7 4.619 -7.520 3.840 1.00 64.12 C ATOM 97 NZ LYS A 7 3.290 -8.161 3.958 1.00 13.11 N ATOM 0 H LYS A 7 7.445 -3.059 0.830 1.00 54.35 H new ATOM 0 HA LYS A 7 5.027 -4.640 0.649 1.00 52.12 H new ATOM 0 HB2 LYS A 7 7.155 -4.135 2.540 1.00 62.04 H new ATOM 0 HB3 LYS A 7 5.586 -4.028 3.313 1.00 62.04 H new ATOM 0 HG2 LYS A 7 6.253 -6.326 1.435 1.00 13.01 H new ATOM 0 HG3 LYS A 7 6.715 -6.379 3.125 1.00 13.01 H new ATOM 0 HD2 LYS A 7 4.019 -5.552 3.191 1.00 32.12 H new ATOM 0 HD3 LYS A 7 4.059 -6.743 1.907 1.00 32.12 H new ATOM 0 HE2 LYS A 7 5.364 -8.263 3.556 1.00 64.12 H new ATOM 0 HE3 LYS A 7 4.922 -7.117 4.806 1.00 64.12 H new ATOM 0 HZ1 LYS A 7 3.332 -8.919 4.668 1.00 13.11 H new ATOM 0 HZ2 LYS A 7 2.587 -7.452 4.250 1.00 13.11 H new ATOM 0 HZ3 LYS A 7 3.015 -8.563 3.039 1.00 13.11 H new ATOM 111 N GLU A 8 4.908 -1.502 1.442 1.00 3.11 N ATOM 112 CA GLU A 8 4.012 -0.385 1.678 1.00 63.43 C ATOM 113 C GLU A 8 3.094 -0.175 0.470 1.00 14.31 C ATOM 114 O GLU A 8 1.875 -0.105 0.618 1.00 22.32 O ATOM 115 CB GLU A 8 4.795 0.890 1.998 1.00 65.51 C ATOM 116 CG GLU A 8 5.304 0.874 3.441 1.00 33.33 C ATOM 117 CD GLU A 8 4.203 1.302 4.414 1.00 10.13 C ATOM 118 OE1 GLU A 8 3.053 0.864 4.199 1.00 64.20 O ATOM 119 OE2 GLU A 8 4.539 2.057 5.351 1.00 53.33 O ATOM 0 H GLU A 8 5.883 -1.242 1.293 1.00 3.11 H new ATOM 0 HA GLU A 8 3.394 -0.619 2.544 1.00 63.43 H new ATOM 0 HB2 GLU A 8 5.637 0.985 1.313 1.00 65.51 H new ATOM 0 HB3 GLU A 8 4.158 1.761 1.843 1.00 65.51 H new ATOM 0 HG2 GLU A 8 5.652 -0.127 3.697 1.00 33.33 H new ATOM 0 HG3 GLU A 8 6.159 1.543 3.536 1.00 33.33 H new ATOM 126 N ILE A 9 3.716 -0.082 -0.695 1.00 71.31 N ATOM 127 CA ILE A 9 2.971 0.117 -1.927 1.00 55.10 C ATOM 128 C ILE A 9 2.121 -1.123 -2.210 1.00 4.05 C ATOM 129 O ILE A 9 1.094 -1.037 -2.880 1.00 71.25 O ATOM 130 CB ILE A 9 3.916 0.489 -3.071 1.00 74.11 C ATOM 131 CG1 ILE A 9 4.914 -0.638 -3.346 1.00 41.43 C ATOM 132 CG2 ILE A 9 4.617 1.820 -2.791 1.00 1.15 C ATOM 133 CD1 ILE A 9 4.866 -1.065 -4.815 1.00 1.13 C ATOM 0 H ILE A 9 4.727 -0.141 -0.813 1.00 71.31 H new ATOM 0 HA ILE A 9 2.285 0.958 -1.825 1.00 55.10 H new ATOM 0 HB ILE A 9 3.323 0.621 -3.976 1.00 74.11 H new ATOM 0 HG12 ILE A 9 5.921 -0.307 -3.092 1.00 41.43 H new ATOM 0 HG13 ILE A 9 4.689 -1.492 -2.707 1.00 41.43 H new ATOM 0 HG21 ILE A 9 5.283 2.062 -3.619 1.00 1.15 H new ATOM 0 HG22 ILE A 9 3.872 2.608 -2.683 1.00 1.15 H new ATOM 0 HG23 ILE A 9 5.196 1.740 -1.871 1.00 1.15 H new ATOM 0 HD11 ILE A 9 5.584 -1.867 -4.984 1.00 1.13 H new ATOM 0 HD12 ILE A 9 3.864 -1.418 -5.059 1.00 1.13 H new ATOM 0 HD13 ILE A 9 5.115 -0.214 -5.449 1.00 1.13 H new ATOM 145 N ALA A 10 2.582 -2.249 -1.686 1.00 33.44 N ATOM 146 CA ALA A 10 1.877 -3.506 -1.874 1.00 73.53 C ATOM 147 C ALA A 10 0.561 -3.469 -1.094 1.00 21.53 C ATOM 148 O ALA A 10 -0.433 -4.057 -1.519 1.00 20.54 O ATOM 149 CB ALA A 10 2.777 -4.666 -1.443 1.00 62.13 C ATOM 0 H ALA A 10 3.435 -2.317 -1.131 1.00 33.44 H new ATOM 0 HA ALA A 10 1.633 -3.656 -2.926 1.00 73.53 H new ATOM 0 HB1 ALA A 10 2.248 -5.609 -1.584 1.00 62.13 H new ATOM 0 HB2 ALA A 10 3.685 -4.666 -2.046 1.00 62.13 H new ATOM 0 HB3 ALA A 10 3.040 -4.551 -0.391 1.00 62.13 H new ATOM 155 N ALA A 11 0.596 -2.772 0.031 1.00 54.42 N ATOM 156 CA ALA A 11 -0.581 -2.650 0.873 1.00 75.53 C ATOM 157 C ALA A 11 -1.543 -1.633 0.256 1.00 22.41 C ATOM 158 O ALA A 11 -2.748 -1.871 0.192 1.00 73.13 O ATOM 159 CB ALA A 11 -0.158 -2.264 2.292 1.00 12.13 C ATOM 0 H ALA A 11 1.422 -2.285 0.380 1.00 54.42 H new ATOM 0 HA ALA A 11 -1.105 -3.603 0.937 1.00 75.53 H new ATOM 0 HB1 ALA A 11 -1.042 -2.173 2.923 1.00 12.13 H new ATOM 0 HB2 ALA A 11 0.499 -3.033 2.698 1.00 12.13 H new ATOM 0 HB3 ALA A 11 0.370 -1.311 2.268 1.00 12.13 H new ATOM 165 N LEU A 12 -0.974 -0.522 -0.186 1.00 43.15 N ATOM 166 CA LEU A 12 -1.765 0.533 -0.797 1.00 60.15 C ATOM 167 C LEU A 12 -2.749 -0.085 -1.791 1.00 24.54 C ATOM 168 O LEU A 12 -3.956 0.136 -1.696 1.00 13.44 O ATOM 169 CB LEU A 12 -0.855 1.597 -1.414 1.00 54.11 C ATOM 170 CG LEU A 12 -1.547 2.654 -2.276 1.00 24.30 C ATOM 171 CD1 LEU A 12 -1.799 2.127 -3.690 1.00 31.54 C ATOM 172 CD2 LEU A 12 -2.833 3.148 -1.612 1.00 61.15 C ATOM 0 H LEU A 12 0.026 -0.329 -0.133 1.00 43.15 H new ATOM 0 HA LEU A 12 -2.356 1.051 -0.042 1.00 60.15 H new ATOM 0 HB2 LEU A 12 -0.325 2.104 -0.608 1.00 54.11 H new ATOM 0 HB3 LEU A 12 -0.104 1.095 -2.024 1.00 54.11 H new ATOM 0 HG LEU A 12 -0.881 3.512 -2.365 1.00 24.30 H new ATOM 0 HD11 LEU A 12 -2.292 2.897 -4.283 1.00 31.54 H new ATOM 0 HD12 LEU A 12 -0.849 1.864 -4.155 1.00 31.54 H new ATOM 0 HD13 LEU A 12 -2.436 1.244 -3.641 1.00 31.54 H new ATOM 0 HD21 LEU A 12 -3.305 3.899 -2.246 1.00 61.15 H new ATOM 0 HD22 LEU A 12 -3.516 2.310 -1.473 1.00 61.15 H new ATOM 0 HD23 LEU A 12 -2.596 3.588 -0.643 1.00 61.15 H new ATOM 184 N GLU A 13 -2.198 -0.848 -2.724 1.00 70.33 N ATOM 185 CA GLU A 13 -3.012 -1.499 -3.736 1.00 0.13 C ATOM 186 C GLU A 13 -4.103 -2.345 -3.075 1.00 71.11 C ATOM 187 O GLU A 13 -5.204 -2.470 -3.608 1.00 34.15 O ATOM 188 CB GLU A 13 -2.150 -2.350 -4.671 1.00 52.51 C ATOM 189 CG GLU A 13 -2.811 -2.501 -6.042 1.00 41.41 C ATOM 190 CD GLU A 13 -1.760 -2.609 -7.149 1.00 53.31 C ATOM 191 OE1 GLU A 13 -0.707 -1.953 -6.996 1.00 60.01 O ATOM 192 OE2 GLU A 13 -2.034 -3.344 -8.121 1.00 20.43 O ATOM 0 H GLU A 13 -1.197 -1.030 -2.800 1.00 70.33 H new ATOM 0 HA GLU A 13 -3.491 -0.728 -4.340 1.00 0.13 H new ATOM 0 HB2 GLU A 13 -1.169 -1.890 -4.785 1.00 52.51 H new ATOM 0 HB3 GLU A 13 -1.991 -3.334 -4.230 1.00 52.51 H new ATOM 0 HG2 GLU A 13 -3.444 -3.388 -6.049 1.00 41.41 H new ATOM 0 HG3 GLU A 13 -3.459 -1.646 -6.233 1.00 41.41 H new ATOM 199 N LYS A 14 -3.757 -2.904 -1.924 1.00 64.45 N ATOM 200 CA LYS A 14 -4.694 -3.735 -1.186 1.00 52.34 C ATOM 201 C LYS A 14 -5.734 -2.842 -0.507 1.00 54.10 C ATOM 202 O LYS A 14 -6.860 -3.272 -0.261 1.00 52.23 O ATOM 203 CB LYS A 14 -3.946 -4.653 -0.218 1.00 72.12 C ATOM 204 CG LYS A 14 -4.637 -6.014 -0.109 1.00 30.31 C ATOM 205 CD LYS A 14 -3.615 -7.134 0.095 1.00 53.41 C ATOM 206 CE LYS A 14 -4.249 -8.506 -0.143 1.00 72.11 C ATOM 207 NZ LYS A 14 -3.290 -9.410 -0.815 1.00 14.34 N ATOM 0 H LYS A 14 -2.842 -2.798 -1.485 1.00 64.45 H new ATOM 0 HA LYS A 14 -5.234 -4.396 -1.864 1.00 52.34 H new ATOM 0 HB2 LYS A 14 -2.920 -4.788 -0.559 1.00 72.12 H new ATOM 0 HB3 LYS A 14 -3.896 -4.187 0.766 1.00 72.12 H new ATOM 0 HG2 LYS A 14 -5.340 -6.003 0.724 1.00 30.31 H new ATOM 0 HG3 LYS A 14 -5.216 -6.205 -1.013 1.00 30.31 H new ATOM 0 HD2 LYS A 14 -2.776 -6.994 -0.587 1.00 53.41 H new ATOM 0 HD3 LYS A 14 -3.214 -7.085 1.108 1.00 53.41 H new ATOM 0 HE2 LYS A 14 -4.561 -8.939 0.807 1.00 72.11 H new ATOM 0 HE3 LYS A 14 -5.145 -8.398 -0.754 1.00 72.11 H new ATOM 0 HZ1 LYS A 14 -3.736 -10.337 -0.969 1.00 14.34 H new ATOM 0 HZ2 LYS A 14 -3.012 -9.003 -1.731 1.00 14.34 H new ATOM 0 HZ3 LYS A 14 -2.446 -9.527 -0.218 1.00 14.34 H new ATOM 221 N GLU A 15 -5.320 -1.616 -0.222 1.00 34.41 N ATOM 222 CA GLU A 15 -6.203 -0.660 0.424 1.00 43.41 C ATOM 223 C GLU A 15 -7.240 -0.137 -0.572 1.00 61.33 C ATOM 224 O GLU A 15 -8.438 -0.153 -0.292 1.00 44.03 O ATOM 225 CB GLU A 15 -5.406 0.493 1.040 1.00 35.42 C ATOM 226 CG GLU A 15 -5.094 0.217 2.513 1.00 33.03 C ATOM 227 CD GLU A 15 -3.677 0.672 2.868 1.00 2.04 C ATOM 228 OE1 GLU A 15 -2.731 -0.004 2.407 1.00 35.41 O ATOM 229 OE2 GLU A 15 -3.571 1.686 3.591 1.00 63.40 O ATOM 0 H GLU A 15 -4.385 -1.263 -0.427 1.00 34.41 H new ATOM 0 HA GLU A 15 -6.728 -1.169 1.232 1.00 43.41 H new ATOM 0 HB2 GLU A 15 -4.477 0.634 0.488 1.00 35.42 H new ATOM 0 HB3 GLU A 15 -5.973 1.420 0.952 1.00 35.42 H new ATOM 0 HG2 GLU A 15 -5.815 0.736 3.145 1.00 33.03 H new ATOM 0 HG3 GLU A 15 -5.200 -0.848 2.717 1.00 33.03 H new ATOM 236 N ILE A 16 -6.742 0.314 -1.714 1.00 61.34 N ATOM 237 CA ILE A 16 -7.611 0.840 -2.753 1.00 10.11 C ATOM 238 C ILE A 16 -8.435 -0.302 -3.350 1.00 53.41 C ATOM 239 O ILE A 16 -9.586 -0.106 -3.736 1.00 52.13 O ATOM 240 CB ILE A 16 -6.797 1.617 -3.789 1.00 44.33 C ATOM 241 CG1 ILE A 16 -5.724 0.729 -4.422 1.00 11.25 C ATOM 242 CG2 ILE A 16 -6.201 2.888 -3.178 1.00 42.11 C ATOM 243 CD1 ILE A 16 -5.176 1.359 -5.705 1.00 41.32 C ATOM 0 H ILE A 16 -5.748 0.326 -1.943 1.00 61.34 H new ATOM 0 HA ILE A 16 -8.317 1.556 -2.332 1.00 10.11 H new ATOM 0 HB ILE A 16 -7.470 1.928 -4.588 1.00 44.33 H new ATOM 0 HG12 ILE A 16 -4.911 0.574 -3.713 1.00 11.25 H new ATOM 0 HG13 ILE A 16 -6.144 -0.252 -4.645 1.00 11.25 H new ATOM 0 HG21 ILE A 16 -5.627 3.422 -3.936 1.00 42.11 H new ATOM 0 HG22 ILE A 16 -7.005 3.528 -2.814 1.00 42.11 H new ATOM 0 HG23 ILE A 16 -5.546 2.621 -2.349 1.00 42.11 H new ATOM 0 HD11 ILE A 16 -4.415 0.707 -6.134 1.00 41.32 H new ATOM 0 HD12 ILE A 16 -5.987 1.490 -6.421 1.00 41.32 H new ATOM 0 HD13 ILE A 16 -4.735 2.329 -5.475 1.00 41.32 H new ATOM 255 N ALA A 17 -7.813 -1.471 -3.408 1.00 13.12 N ATOM 256 CA ALA A 17 -8.475 -2.646 -3.951 1.00 45.54 C ATOM 257 C ALA A 17 -9.834 -2.819 -3.271 1.00 30.20 C ATOM 258 O ALA A 17 -10.796 -3.254 -3.902 1.00 10.00 O ATOM 259 CB ALA A 17 -7.573 -3.868 -3.772 1.00 1.01 C ATOM 0 H ALA A 17 -6.858 -1.630 -3.088 1.00 13.12 H new ATOM 0 HA ALA A 17 -8.654 -2.527 -5.020 1.00 45.54 H new ATOM 0 HB1 ALA A 17 -8.069 -4.749 -4.179 1.00 1.01 H new ATOM 0 HB2 ALA A 17 -6.632 -3.706 -4.298 1.00 1.01 H new ATOM 0 HB3 ALA A 17 -7.374 -4.021 -2.711 1.00 1.01 H new ATOM 265 N ALA A 18 -9.870 -2.470 -1.993 1.00 60.44 N ATOM 266 CA ALA A 18 -11.097 -2.582 -1.221 1.00 23.12 C ATOM 267 C ALA A 18 -12.050 -1.452 -1.618 1.00 4.53 C ATOM 268 O ALA A 18 -13.258 -1.659 -1.713 1.00 33.13 O ATOM 269 CB ALA A 18 -10.763 -2.566 0.272 1.00 5.14 C ATOM 0 H ALA A 18 -9.070 -2.110 -1.473 1.00 60.44 H new ATOM 0 HA ALA A 18 -11.599 -3.526 -1.433 1.00 23.12 H new ATOM 0 HB1 ALA A 18 -11.682 -2.650 0.851 1.00 5.14 H new ATOM 0 HB2 ALA A 18 -10.108 -3.405 0.507 1.00 5.14 H new ATOM 0 HB3 ALA A 18 -10.260 -1.632 0.522 1.00 5.14 H new ATOM 275 N LEU A 19 -11.468 -0.282 -1.838 1.00 42.24 N ATOM 276 CA LEU A 19 -12.251 0.880 -2.222 1.00 44.23 C ATOM 277 C LEU A 19 -13.004 0.577 -3.519 1.00 71.43 C ATOM 278 O LEU A 19 -14.213 0.792 -3.603 1.00 5.12 O ATOM 279 CB LEU A 19 -11.360 2.122 -2.305 1.00 23.13 C ATOM 280 CG LEU A 19 -12.085 3.458 -2.483 1.00 35.51 C ATOM 281 CD1 LEU A 19 -12.548 3.641 -3.929 1.00 41.05 C ATOM 282 CD2 LEU A 19 -13.242 3.590 -1.490 1.00 40.21 C ATOM 0 H LEU A 19 -10.465 -0.114 -1.758 1.00 42.24 H new ATOM 0 HA LEU A 19 -13.000 1.102 -1.462 1.00 44.23 H new ATOM 0 HB2 LEU A 19 -10.760 2.175 -1.397 1.00 23.13 H new ATOM 0 HB3 LEU A 19 -10.668 1.993 -3.137 1.00 23.13 H new ATOM 0 HG LEU A 19 -11.381 4.261 -2.266 1.00 35.51 H new ATOM 0 HD11 LEU A 19 -13.060 4.598 -4.029 1.00 41.05 H new ATOM 0 HD12 LEU A 19 -11.684 3.621 -4.593 1.00 41.05 H new ATOM 0 HD13 LEU A 19 -13.230 2.835 -4.197 1.00 41.05 H new ATOM 0 HD21 LEU A 19 -13.741 4.548 -1.637 1.00 40.21 H new ATOM 0 HD22 LEU A 19 -13.955 2.781 -1.652 1.00 40.21 H new ATOM 0 HD23 LEU A 19 -12.856 3.535 -0.472 1.00 40.21 H new ATOM 294 N GLU A 20 -12.260 0.083 -4.497 1.00 1.11 N ATOM 295 CA GLU A 20 -12.842 -0.253 -5.785 1.00 72.13 C ATOM 296 C GLU A 20 -13.904 -1.342 -5.620 1.00 2.11 C ATOM 297 O GLU A 20 -15.053 -1.159 -6.016 1.00 62.55 O ATOM 298 CB GLU A 20 -11.763 -0.684 -6.779 1.00 33.53 C ATOM 299 CG GLU A 20 -11.416 0.455 -7.740 1.00 24.24 C ATOM 300 CD GLU A 20 -10.522 -0.042 -8.879 1.00 34.43 C ATOM 301 OE1 GLU A 20 -11.092 -0.585 -9.851 1.00 24.14 O ATOM 302 OE2 GLU A 20 -9.291 0.131 -8.751 1.00 65.23 O ATOM 0 H GLU A 20 -11.258 -0.093 -4.423 1.00 1.11 H new ATOM 0 HA GLU A 20 -13.324 0.638 -6.187 1.00 72.13 H new ATOM 0 HB2 GLU A 20 -10.869 -0.994 -6.239 1.00 33.53 H new ATOM 0 HB3 GLU A 20 -12.109 -1.549 -7.345 1.00 33.53 H new ATOM 0 HG2 GLU A 20 -12.331 0.881 -8.151 1.00 24.24 H new ATOM 0 HG3 GLU A 20 -10.909 1.253 -7.197 1.00 24.24 H new ATOM 309 N LYS A 21 -13.480 -2.453 -5.035 1.00 54.54 N ATOM 310 CA LYS A 21 -14.379 -3.572 -4.812 1.00 64.44 C ATOM 311 C LYS A 21 -14.789 -4.167 -6.161 1.00 62.35 C ATOM 312 O LYS A 21 -14.427 -3.639 -7.212 1.00 34.13 O ATOM 313 CB LYS A 21 -15.565 -3.143 -3.944 1.00 21.12 C ATOM 314 CG LYS A 21 -15.896 -4.213 -2.903 1.00 54.24 C ATOM 315 CD LYS A 21 -15.715 -3.670 -1.483 1.00 1.42 C ATOM 316 CE LYS A 21 -16.720 -4.305 -0.521 1.00 35.22 C ATOM 317 NZ LYS A 21 -17.796 -3.345 -0.186 1.00 23.35 N ATOM 0 H LYS A 21 -12.525 -2.602 -4.709 1.00 54.54 H new ATOM 0 HA LYS A 21 -13.874 -4.361 -4.254 1.00 64.44 H new ATOM 0 HB2 LYS A 21 -15.333 -2.203 -3.444 1.00 21.12 H new ATOM 0 HB3 LYS A 21 -16.435 -2.962 -4.575 1.00 21.12 H new ATOM 0 HG2 LYS A 21 -16.923 -4.552 -3.039 1.00 54.24 H new ATOM 0 HG3 LYS A 21 -15.252 -5.080 -3.050 1.00 54.24 H new ATOM 0 HD2 LYS A 21 -14.700 -3.871 -1.139 1.00 1.42 H new ATOM 0 HD3 LYS A 21 -15.842 -2.587 -1.485 1.00 1.42 H new ATOM 0 HE2 LYS A 21 -17.150 -5.199 -0.973 1.00 35.22 H new ATOM 0 HE3 LYS A 21 -16.211 -4.622 0.389 1.00 35.22 H new ATOM 0 HZ1 LYS A 21 -18.469 -3.793 0.468 1.00 23.35 H new ATOM 0 HZ2 LYS A 21 -17.383 -2.504 0.265 1.00 23.35 H new ATOM 0 HZ3 LYS A 21 -18.293 -3.063 -1.055 1.00 23.35 H new ATOM 332 N LYS B 1 16.885 6.028 -3.822 1.00 55.34 N ATOM 333 CA LYS B 1 17.075 4.954 -2.862 1.00 51.31 C ATOM 334 C LYS B 1 15.988 5.038 -1.788 1.00 34.34 C ATOM 335 O LYS B 1 15.047 4.245 -1.790 1.00 71.10 O ATOM 336 CB LYS B 1 18.498 4.985 -2.299 1.00 72.32 C ATOM 337 CG LYS B 1 19.515 4.554 -3.358 1.00 20.44 C ATOM 338 CD LYS B 1 19.883 3.078 -3.195 1.00 12.54 C ATOM 339 CE LYS B 1 20.598 2.550 -4.441 1.00 51.42 C ATOM 340 NZ LYS B 1 21.963 2.089 -4.099 1.00 33.53 N ATOM 0 H1 LYS B 1 17.213 5.718 -4.759 1.00 55.34 H new ATOM 0 H2 LYS B 1 15.876 6.274 -3.873 1.00 55.34 H new ATOM 0 H3 LYS B 1 17.430 6.862 -3.522 1.00 55.34 H new ATOM 0 HA LYS B 1 16.969 3.984 -3.349 1.00 51.31 H new ATOM 0 HB2 LYS B 1 18.734 5.991 -1.951 1.00 72.32 H new ATOM 0 HB3 LYS B 1 18.566 4.325 -1.434 1.00 72.32 H new ATOM 0 HG2 LYS B 1 19.103 4.722 -4.353 1.00 20.44 H new ATOM 0 HG3 LYS B 1 20.412 5.167 -3.277 1.00 20.44 H new ATOM 0 HD2 LYS B 1 20.525 2.954 -2.323 1.00 12.54 H new ATOM 0 HD3 LYS B 1 18.982 2.493 -3.013 1.00 12.54 H new ATOM 0 HE2 LYS B 1 20.028 1.728 -4.874 1.00 51.42 H new ATOM 0 HE3 LYS B 1 20.651 3.334 -5.197 1.00 51.42 H new ATOM 0 HZ1 LYS B 1 22.434 1.734 -4.955 1.00 33.53 H new ATOM 0 HZ2 LYS B 1 22.509 2.882 -3.707 1.00 33.53 H new ATOM 0 HZ3 LYS B 1 21.905 1.326 -3.394 1.00 33.53 H new ATOM 354 N ILE B 2 16.153 6.003 -0.896 1.00 4.41 N ATOM 355 CA ILE B 2 15.199 6.199 0.181 1.00 70.55 C ATOM 356 C ILE B 2 14.356 7.443 -0.111 1.00 21.43 C ATOM 357 O ILE B 2 13.157 7.462 0.161 1.00 61.24 O ATOM 358 CB ILE B 2 15.915 6.246 1.532 1.00 25.23 C ATOM 359 CG1 ILE B 2 17.013 7.312 1.533 1.00 21.52 C ATOM 360 CG2 ILE B 2 16.455 4.866 1.913 1.00 71.04 C ATOM 361 CD1 ILE B 2 17.579 7.513 2.940 1.00 41.32 C ATOM 0 H ILE B 2 16.935 6.658 -0.897 1.00 4.41 H new ATOM 0 HA ILE B 2 14.514 5.354 0.240 1.00 70.55 H new ATOM 0 HB ILE B 2 15.190 6.530 2.295 1.00 25.23 H new ATOM 0 HG12 ILE B 2 17.813 7.016 0.854 1.00 21.52 H new ATOM 0 HG13 ILE B 2 16.611 8.254 1.161 1.00 21.52 H new ATOM 0 HG21 ILE B 2 16.960 4.926 2.877 1.00 71.04 H new ATOM 0 HG22 ILE B 2 15.629 4.158 1.979 1.00 71.04 H new ATOM 0 HG23 ILE B 2 17.162 4.530 1.154 1.00 71.04 H new ATOM 0 HD11 ILE B 2 18.357 8.275 2.914 1.00 41.32 H new ATOM 0 HD12 ILE B 2 16.781 7.832 3.611 1.00 41.32 H new ATOM 0 HD13 ILE B 2 18.002 6.575 3.299 1.00 41.32 H new ATOM 373 N ALA B 3 15.016 8.450 -0.663 1.00 12.31 N ATOM 374 CA ALA B 3 14.343 9.694 -0.994 1.00 65.42 C ATOM 375 C ALA B 3 13.179 9.402 -1.944 1.00 15.00 C ATOM 376 O ALA B 3 12.142 10.059 -1.881 1.00 74.51 O ATOM 377 CB ALA B 3 15.352 10.676 -1.595 1.00 32.41 C ATOM 0 H ALA B 3 16.010 8.430 -0.889 1.00 12.31 H new ATOM 0 HA ALA B 3 13.930 10.157 -0.098 1.00 65.42 H new ATOM 0 HB1 ALA B 3 14.847 11.610 -1.844 1.00 32.41 H new ATOM 0 HB2 ALA B 3 16.143 10.873 -0.872 1.00 32.41 H new ATOM 0 HB3 ALA B 3 15.785 10.246 -2.498 1.00 32.41 H new ATOM 383 N ALA B 4 13.390 8.414 -2.802 1.00 55.21 N ATOM 384 CA ALA B 4 12.372 8.025 -3.762 1.00 60.24 C ATOM 385 C ALA B 4 11.227 7.321 -3.030 1.00 52.51 C ATOM 386 O ALA B 4 10.058 7.616 -3.268 1.00 40.34 O ATOM 387 CB ALA B 4 12.999 7.147 -4.846 1.00 55.30 C ATOM 0 H ALA B 4 14.252 7.871 -2.852 1.00 55.21 H new ATOM 0 HA ALA B 4 11.956 8.903 -4.256 1.00 60.24 H new ATOM 0 HB1 ALA B 4 12.234 6.856 -5.566 1.00 55.30 H new ATOM 0 HB2 ALA B 4 13.784 7.704 -5.357 1.00 55.30 H new ATOM 0 HB3 ALA B 4 13.426 6.254 -4.389 1.00 55.30 H new ATOM 393 N LEU B 5 11.606 6.402 -2.153 1.00 41.15 N ATOM 394 CA LEU B 5 10.626 5.654 -1.384 1.00 11.45 C ATOM 395 C LEU B 5 9.738 6.629 -0.610 1.00 75.23 C ATOM 396 O LEU B 5 8.557 6.361 -0.393 1.00 51.12 O ATOM 397 CB LEU B 5 11.321 4.618 -0.497 1.00 35.54 C ATOM 398 CG LEU B 5 11.404 4.958 0.992 1.00 13.32 C ATOM 399 CD1 LEU B 5 10.048 4.765 1.676 1.00 44.04 C ATOM 400 CD2 LEU B 5 12.510 4.153 1.678 1.00 32.24 C ATOM 0 H LEU B 5 12.577 6.159 -1.958 1.00 41.15 H new ATOM 0 HA LEU B 5 9.973 5.087 -2.047 1.00 11.45 H new ATOM 0 HB2 LEU B 5 10.798 3.668 -0.604 1.00 35.54 H new ATOM 0 HB3 LEU B 5 12.333 4.468 -0.872 1.00 35.54 H new ATOM 0 HG LEU B 5 11.666 6.012 1.087 1.00 13.32 H new ATOM 0 HD11 LEU B 5 10.135 5.014 2.734 1.00 44.04 H new ATOM 0 HD12 LEU B 5 9.309 5.417 1.210 1.00 44.04 H new ATOM 0 HD13 LEU B 5 9.733 3.727 1.572 1.00 44.04 H new ATOM 0 HD21 LEU B 5 12.547 4.414 2.736 1.00 32.24 H new ATOM 0 HD22 LEU B 5 12.303 3.088 1.574 1.00 32.24 H new ATOM 0 HD23 LEU B 5 13.469 4.383 1.213 1.00 32.24 H new ATOM 412 N LYS B 6 10.339 7.742 -0.214 1.00 33.13 N ATOM 413 CA LYS B 6 9.617 8.758 0.532 1.00 25.23 C ATOM 414 C LYS B 6 8.536 9.369 -0.363 1.00 12.13 C ATOM 415 O LYS B 6 7.463 9.735 0.115 1.00 12.23 O ATOM 416 CB LYS B 6 10.588 9.788 1.113 1.00 21.23 C ATOM 417 CG LYS B 6 10.188 10.177 2.537 1.00 33.43 C ATOM 418 CD LYS B 6 11.422 10.376 3.419 1.00 11.23 C ATOM 419 CE LYS B 6 11.051 10.317 4.902 1.00 54.43 C ATOM 420 NZ LYS B 6 10.781 11.677 5.423 1.00 32.43 N ATOM 0 H LYS B 6 11.318 7.962 -0.396 1.00 33.13 H new ATOM 0 HA LYS B 6 9.110 8.314 1.388 1.00 25.23 H new ATOM 0 HB2 LYS B 6 11.599 9.380 1.114 1.00 21.23 H new ATOM 0 HB3 LYS B 6 10.603 10.676 0.481 1.00 21.23 H new ATOM 0 HG2 LYS B 6 9.600 11.095 2.515 1.00 33.43 H new ATOM 0 HG3 LYS B 6 9.552 9.402 2.965 1.00 33.43 H new ATOM 0 HD2 LYS B 6 12.162 9.607 3.195 1.00 11.23 H new ATOM 0 HD3 LYS B 6 11.883 11.338 3.194 1.00 11.23 H new ATOM 0 HE2 LYS B 6 10.172 9.688 5.038 1.00 54.43 H new ATOM 0 HE3 LYS B 6 11.862 9.859 5.468 1.00 54.43 H new ATOM 0 HZ1 LYS B 6 10.531 11.619 6.431 1.00 32.43 H new ATOM 0 HZ2 LYS B 6 11.630 12.267 5.310 1.00 32.43 H new ATOM 0 HZ3 LYS B 6 9.992 12.101 4.894 1.00 32.43 H new ATOM 434 N GLU B 7 8.856 9.459 -1.645 1.00 4.40 N ATOM 435 CA GLU B 7 7.926 10.019 -2.611 1.00 44.50 C ATOM 436 C GLU B 7 6.850 8.993 -2.969 1.00 14.34 C ATOM 437 O GLU B 7 5.702 9.354 -3.223 1.00 0.55 O ATOM 438 CB GLU B 7 8.661 10.504 -3.863 1.00 31.23 C ATOM 439 CG GLU B 7 9.171 11.934 -3.681 1.00 62.14 C ATOM 440 CD GLU B 7 10.696 11.963 -3.577 1.00 45.54 C ATOM 441 OE1 GLU B 7 11.336 11.301 -4.423 1.00 11.31 O ATOM 442 OE2 GLU B 7 11.189 12.648 -2.654 1.00 3.53 O ATOM 0 H GLU B 7 9.746 9.154 -2.038 1.00 4.40 H new ATOM 0 HA GLU B 7 7.439 10.883 -2.158 1.00 44.50 H new ATOM 0 HB2 GLU B 7 9.499 9.840 -4.077 1.00 31.23 H new ATOM 0 HB3 GLU B 7 7.991 10.460 -4.722 1.00 31.23 H new ATOM 0 HG2 GLU B 7 8.849 12.549 -4.522 1.00 62.14 H new ATOM 0 HG3 GLU B 7 8.733 12.368 -2.782 1.00 62.14 H new ATOM 449 N LYS B 8 7.261 7.733 -2.978 1.00 30.31 N ATOM 450 CA LYS B 8 6.346 6.651 -3.301 1.00 34.44 C ATOM 451 C LYS B 8 5.208 6.627 -2.277 1.00 4.44 C ATOM 452 O LYS B 8 4.038 6.551 -2.646 1.00 23.31 O ATOM 453 CB LYS B 8 7.102 5.324 -3.411 1.00 42.22 C ATOM 454 CG LYS B 8 7.282 4.916 -4.875 1.00 50.41 C ATOM 455 CD LYS B 8 8.609 5.437 -5.430 1.00 12.33 C ATOM 456 CE LYS B 8 8.576 5.504 -6.958 1.00 11.12 C ATOM 457 NZ LYS B 8 8.925 4.190 -7.542 1.00 52.04 N ATOM 0 H LYS B 8 8.214 7.438 -2.767 1.00 30.31 H new ATOM 0 HA LYS B 8 5.893 6.815 -4.278 1.00 34.44 H new ATOM 0 HB2 LYS B 8 8.077 5.416 -2.933 1.00 42.22 H new ATOM 0 HB3 LYS B 8 6.557 4.545 -2.877 1.00 42.22 H new ATOM 0 HG2 LYS B 8 7.249 3.830 -4.960 1.00 50.41 H new ATOM 0 HG3 LYS B 8 6.456 5.307 -5.469 1.00 50.41 H new ATOM 0 HD2 LYS B 8 8.813 6.427 -5.023 1.00 12.33 H new ATOM 0 HD3 LYS B 8 9.422 4.786 -5.108 1.00 12.33 H new ATOM 0 HE2 LYS B 8 7.584 5.806 -7.293 1.00 11.12 H new ATOM 0 HE3 LYS B 8 9.275 6.262 -7.310 1.00 11.12 H new ATOM 0 HZ1 LYS B 8 8.898 4.253 -8.580 1.00 52.04 H new ATOM 0 HZ2 LYS B 8 9.881 3.917 -7.237 1.00 52.04 H new ATOM 0 HZ3 LYS B 8 8.242 3.475 -7.221 1.00 52.04 H new ATOM 471 N ILE B 9 5.595 6.693 -1.012 1.00 72.52 N ATOM 472 CA ILE B 9 4.621 6.680 0.068 1.00 11.20 C ATOM 473 C ILE B 9 3.746 7.931 -0.025 1.00 23.52 C ATOM 474 O ILE B 9 2.552 7.880 0.265 1.00 41.45 O ATOM 475 CB ILE B 9 5.322 6.519 1.419 1.00 23.33 C ATOM 476 CG1 ILE B 9 6.287 7.678 1.678 1.00 61.22 C ATOM 477 CG2 ILE B 9 6.020 5.160 1.515 1.00 42.54 C ATOM 478 CD1 ILE B 9 6.787 7.663 3.123 1.00 35.35 C ATOM 0 H ILE B 9 6.567 6.756 -0.710 1.00 72.52 H new ATOM 0 HA ILE B 9 3.959 5.820 -0.027 1.00 11.20 H new ATOM 0 HB ILE B 9 4.565 6.549 2.203 1.00 23.33 H new ATOM 0 HG12 ILE B 9 7.134 7.610 0.996 1.00 61.22 H new ATOM 0 HG13 ILE B 9 5.787 8.625 1.472 1.00 61.22 H new ATOM 0 HG21 ILE B 9 6.510 5.071 2.484 1.00 42.54 H new ATOM 0 HG22 ILE B 9 5.283 4.364 1.406 1.00 42.54 H new ATOM 0 HG23 ILE B 9 6.764 5.076 0.723 1.00 42.54 H new ATOM 0 HD11 ILE B 9 7.471 8.497 3.280 1.00 35.35 H new ATOM 0 HD12 ILE B 9 5.940 7.756 3.802 1.00 35.35 H new ATOM 0 HD13 ILE B 9 7.307 6.725 3.318 1.00 35.35 H new ATOM 490 N ALA B 10 4.374 9.025 -0.431 1.00 14.14 N ATOM 491 CA ALA B 10 3.667 10.287 -0.565 1.00 22.31 C ATOM 492 C ALA B 10 2.449 10.091 -1.472 1.00 55.30 C ATOM 493 O ALA B 10 1.372 10.614 -1.191 1.00 43.31 O ATOM 494 CB ALA B 10 4.625 11.354 -1.100 1.00 33.10 C ATOM 0 H ALA B 10 5.365 9.063 -0.671 1.00 14.14 H new ATOM 0 HA ALA B 10 3.305 10.629 0.405 1.00 22.31 H new ATOM 0 HB1 ALA B 10 4.095 12.301 -1.201 1.00 33.10 H new ATOM 0 HB2 ALA B 10 5.457 11.476 -0.407 1.00 33.10 H new ATOM 0 HB3 ALA B 10 5.006 11.046 -2.074 1.00 33.10 H new ATOM 500 N ALA B 11 2.662 9.334 -2.538 1.00 74.45 N ATOM 501 CA ALA B 11 1.594 9.062 -3.486 1.00 4.32 C ATOM 502 C ALA B 11 0.521 8.209 -2.808 1.00 33.31 C ATOM 503 O ALA B 11 -0.672 8.468 -2.960 1.00 44.32 O ATOM 504 CB ALA B 11 2.177 8.387 -4.730 1.00 74.52 C ATOM 0 H ALA B 11 3.557 8.901 -2.766 1.00 74.45 H new ATOM 0 HA ALA B 11 1.121 9.989 -3.809 1.00 4.32 H new ATOM 0 HB1 ALA B 11 1.377 8.183 -5.442 1.00 74.52 H new ATOM 0 HB2 ALA B 11 2.913 9.046 -5.191 1.00 74.52 H new ATOM 0 HB3 ALA B 11 2.657 7.451 -4.445 1.00 74.52 H new ATOM 510 N LEU B 12 0.983 7.207 -2.074 1.00 53.10 N ATOM 511 CA LEU B 12 0.077 6.314 -1.372 1.00 34.21 C ATOM 512 C LEU B 12 -0.825 7.133 -0.446 1.00 43.04 C ATOM 513 O LEU B 12 -1.977 6.771 -0.216 1.00 32.23 O ATOM 514 CB LEU B 12 0.860 5.214 -0.652 1.00 75.23 C ATOM 515 CG LEU B 12 0.841 5.268 0.877 1.00 22.50 C ATOM 516 CD1 LEU B 12 -0.375 4.525 1.437 1.00 4.23 C ATOM 517 CD2 LEU B 12 2.153 4.741 1.461 1.00 25.31 C ATOM 0 H LEU B 12 1.973 6.994 -1.950 1.00 53.10 H new ATOM 0 HA LEU B 12 -0.574 5.800 -2.079 1.00 34.21 H new ATOM 0 HB2 LEU B 12 0.464 4.248 -0.967 1.00 75.23 H new ATOM 0 HB3 LEU B 12 1.897 5.257 -0.984 1.00 75.23 H new ATOM 0 HG LEU B 12 0.750 6.311 1.181 1.00 22.50 H new ATOM 0 HD11 LEU B 12 -0.365 4.579 2.526 1.00 4.23 H new ATOM 0 HD12 LEU B 12 -1.288 4.985 1.060 1.00 4.23 H new ATOM 0 HD13 LEU B 12 -0.339 3.481 1.125 1.00 4.23 H new ATOM 0 HD21 LEU B 12 2.113 4.791 2.549 1.00 25.31 H new ATOM 0 HD22 LEU B 12 2.300 3.707 1.150 1.00 25.31 H new ATOM 0 HD23 LEU B 12 2.982 5.350 1.101 1.00 25.31 H new ATOM 529 N LYS B 13 -0.265 8.223 0.060 1.00 61.44 N ATOM 530 CA LYS B 13 -1.005 9.096 0.955 1.00 5.23 C ATOM 531 C LYS B 13 -2.099 9.818 0.167 1.00 72.13 C ATOM 532 O LYS B 13 -3.197 10.034 0.679 1.00 21.54 O ATOM 533 CB LYS B 13 -0.051 10.041 1.690 1.00 61.52 C ATOM 534 CG LYS B 13 -0.415 10.142 3.172 1.00 11.44 C ATOM 535 CD LYS B 13 -0.522 11.604 3.612 1.00 22.04 C ATOM 536 CE LYS B 13 -1.613 11.780 4.669 1.00 35.40 C ATOM 537 NZ LYS B 13 -1.025 12.221 5.954 1.00 71.04 N ATOM 0 H LYS B 13 0.691 8.521 -0.133 1.00 61.44 H new ATOM 0 HA LYS B 13 -1.502 8.514 1.731 1.00 5.23 H new ATOM 0 HB2 LYS B 13 0.973 9.682 1.587 1.00 61.52 H new ATOM 0 HB3 LYS B 13 -0.090 11.030 1.234 1.00 61.52 H new ATOM 0 HG2 LYS B 13 -1.362 9.634 3.353 1.00 11.44 H new ATOM 0 HG3 LYS B 13 0.340 9.632 3.771 1.00 11.44 H new ATOM 0 HD2 LYS B 13 0.435 11.938 4.013 1.00 22.04 H new ATOM 0 HD3 LYS B 13 -0.742 12.232 2.749 1.00 22.04 H new ATOM 0 HE2 LYS B 13 -2.344 12.512 4.327 1.00 35.40 H new ATOM 0 HE3 LYS B 13 -2.146 10.840 4.810 1.00 35.40 H new ATOM 0 HZ1 LYS B 13 -1.780 12.335 6.660 1.00 71.04 H new ATOM 0 HZ2 LYS B 13 -0.345 11.509 6.287 1.00 71.04 H new ATOM 0 HZ3 LYS B 13 -0.537 13.129 5.819 1.00 71.04 H new ATOM 551 N GLU B 14 -1.763 10.172 -1.064 1.00 23.22 N ATOM 552 CA GLU B 14 -2.705 10.865 -1.928 1.00 11.54 C ATOM 553 C GLU B 14 -3.779 9.898 -2.426 1.00 34.31 C ATOM 554 O GLU B 14 -4.931 10.287 -2.614 1.00 0.14 O ATOM 555 CB GLU B 14 -1.983 11.533 -3.100 1.00 44.23 C ATOM 556 CG GLU B 14 -1.632 12.986 -2.771 1.00 13.22 C ATOM 557 CD GLU B 14 -0.556 13.519 -3.719 1.00 24.22 C ATOM 558 OE1 GLU B 14 -0.638 13.178 -4.919 1.00 61.23 O ATOM 559 OE2 GLU B 14 0.325 14.255 -3.224 1.00 31.22 O ATOM 0 H GLU B 14 -0.851 9.992 -1.485 1.00 23.22 H new ATOM 0 HA GLU B 14 -3.191 11.649 -1.348 1.00 11.54 H new ATOM 0 HB2 GLU B 14 -1.074 10.980 -3.335 1.00 44.23 H new ATOM 0 HB3 GLU B 14 -2.615 11.500 -3.988 1.00 44.23 H new ATOM 0 HG2 GLU B 14 -2.526 13.605 -2.845 1.00 13.22 H new ATOM 0 HG3 GLU B 14 -1.281 13.055 -1.741 1.00 13.22 H new ATOM 566 N LYS B 15 -3.366 8.655 -2.625 1.00 32.44 N ATOM 567 CA LYS B 15 -4.279 7.628 -3.097 1.00 63.35 C ATOM 568 C LYS B 15 -5.368 7.398 -2.047 1.00 71.44 C ATOM 569 O LYS B 15 -6.557 7.463 -2.357 1.00 55.10 O ATOM 570 CB LYS B 15 -3.511 6.360 -3.475 1.00 65.11 C ATOM 571 CG LYS B 15 -3.886 5.890 -4.883 1.00 51.25 C ATOM 572 CD LYS B 15 -2.794 6.253 -5.891 1.00 45.43 C ATOM 573 CE LYS B 15 -3.349 6.277 -7.316 1.00 74.33 C ATOM 574 NZ LYS B 15 -2.824 7.445 -8.058 1.00 75.33 N ATOM 0 H LYS B 15 -2.410 8.336 -2.468 1.00 32.44 H new ATOM 0 HA LYS B 15 -4.779 7.953 -4.009 1.00 63.35 H new ATOM 0 HB2 LYS B 15 -2.439 6.551 -3.425 1.00 65.11 H new ATOM 0 HB3 LYS B 15 -3.728 5.571 -2.755 1.00 65.11 H new ATOM 0 HG2 LYS B 15 -4.040 4.811 -4.881 1.00 51.25 H new ATOM 0 HG3 LYS B 15 -4.829 6.346 -5.183 1.00 51.25 H new ATOM 0 HD2 LYS B 15 -2.376 7.229 -5.644 1.00 45.43 H new ATOM 0 HD3 LYS B 15 -1.980 5.531 -5.826 1.00 45.43 H new ATOM 0 HE2 LYS B 15 -3.077 5.357 -7.834 1.00 74.33 H new ATOM 0 HE3 LYS B 15 -4.438 6.316 -7.288 1.00 74.33 H new ATOM 0 HZ1 LYS B 15 -3.211 7.446 -9.023 1.00 75.33 H new ATOM 0 HZ2 LYS B 15 -3.105 8.320 -7.572 1.00 75.33 H new ATOM 0 HZ3 LYS B 15 -1.786 7.391 -8.101 1.00 75.33 H new ATOM 588 N ILE B 16 -4.923 7.134 -0.828 1.00 10.40 N ATOM 589 CA ILE B 16 -5.844 6.894 0.269 1.00 52.44 C ATOM 590 C ILE B 16 -6.795 8.086 0.401 1.00 33.34 C ATOM 591 O ILE B 16 -7.957 7.919 0.770 1.00 53.35 O ATOM 592 CB ILE B 16 -5.077 6.575 1.554 1.00 22.32 C ATOM 593 CG1 ILE B 16 -4.294 7.796 2.042 1.00 1.02 C ATOM 594 CG2 ILE B 16 -4.175 5.354 1.364 1.00 14.22 C ATOM 595 CD1 ILE B 16 -3.863 7.624 3.501 1.00 22.33 C ATOM 0 H ILE B 16 -3.936 7.081 -0.576 1.00 10.40 H new ATOM 0 HA ILE B 16 -6.457 6.016 0.065 1.00 52.44 H new ATOM 0 HB ILE B 16 -5.799 6.324 2.331 1.00 22.32 H new ATOM 0 HG12 ILE B 16 -3.415 7.943 1.414 1.00 1.02 H new ATOM 0 HG13 ILE B 16 -4.909 8.690 1.944 1.00 1.02 H new ATOM 0 HG21 ILE B 16 -3.641 5.148 2.292 1.00 14.22 H new ATOM 0 HG22 ILE B 16 -4.784 4.490 1.096 1.00 14.22 H new ATOM 0 HG23 ILE B 16 -3.457 5.552 0.568 1.00 14.22 H new ATOM 0 HD11 ILE B 16 -3.308 8.505 3.823 1.00 22.33 H new ATOM 0 HD12 ILE B 16 -4.745 7.501 4.129 1.00 22.33 H new ATOM 0 HD13 ILE B 16 -3.228 6.743 3.591 1.00 22.33 H new ATOM 607 N ALA B 17 -6.267 9.260 0.093 1.00 2.30 N ATOM 608 CA ALA B 17 -7.054 10.479 0.171 1.00 54.44 C ATOM 609 C ALA B 17 -8.392 10.265 -0.539 1.00 15.42 C ATOM 610 O ALA B 17 -9.405 10.845 -0.151 1.00 13.22 O ATOM 611 CB ALA B 17 -6.257 11.642 -0.425 1.00 31.43 C ATOM 0 H ALA B 17 -5.303 9.394 -0.211 1.00 2.30 H new ATOM 0 HA ALA B 17 -7.269 10.730 1.210 1.00 54.44 H new ATOM 0 HB1 ALA B 17 -6.848 12.556 -0.366 1.00 31.43 H new ATOM 0 HB2 ALA B 17 -5.330 11.772 0.134 1.00 31.43 H new ATOM 0 HB3 ALA B 17 -6.024 11.427 -1.468 1.00 31.43 H new ATOM 617 N ALA B 18 -8.352 9.429 -1.566 1.00 72.33 N ATOM 618 CA ALA B 18 -9.549 9.130 -2.333 1.00 64.40 C ATOM 619 C ALA B 18 -10.502 8.291 -1.479 1.00 21.24 C ATOM 620 O ALA B 18 -11.651 8.674 -1.265 1.00 23.44 O ATOM 621 CB ALA B 18 -9.159 8.425 -3.634 1.00 64.44 C ATOM 0 H ALA B 18 -7.510 8.950 -1.885 1.00 72.33 H new ATOM 0 HA ALA B 18 -10.070 10.048 -2.603 1.00 64.40 H new ATOM 0 HB1 ALA B 18 -10.057 8.201 -4.210 1.00 64.44 H new ATOM 0 HB2 ALA B 18 -8.506 9.074 -4.218 1.00 64.44 H new ATOM 0 HB3 ALA B 18 -8.635 7.498 -3.402 1.00 64.44 H new ATOM 627 N LEU B 19 -9.988 7.161 -1.013 1.00 61.14 N ATOM 628 CA LEU B 19 -10.779 6.265 -0.186 1.00 42.14 C ATOM 629 C LEU B 19 -11.396 7.055 0.969 1.00 61.43 C ATOM 630 O LEU B 19 -12.507 6.755 1.407 1.00 14.54 O ATOM 631 CB LEU B 19 -9.936 5.071 0.266 1.00 53.22 C ATOM 632 CG LEU B 19 -10.135 4.621 1.716 1.00 4.21 C ATOM 633 CD1 LEU B 19 -11.490 3.935 1.896 1.00 65.32 C ATOM 634 CD2 LEU B 19 -8.978 3.733 2.177 1.00 21.35 C ATOM 0 H LEU B 19 -9.035 6.846 -1.192 1.00 61.14 H new ATOM 0 HA LEU B 19 -11.604 5.844 -0.761 1.00 42.14 H new ATOM 0 HB2 LEU B 19 -10.155 4.228 -0.389 1.00 53.22 H new ATOM 0 HB3 LEU B 19 -8.884 5.319 0.124 1.00 53.22 H new ATOM 0 HG LEU B 19 -10.135 5.506 2.352 1.00 4.21 H new ATOM 0 HD11 LEU B 19 -11.606 3.625 2.935 1.00 65.32 H new ATOM 0 HD12 LEU B 19 -12.287 4.630 1.633 1.00 65.32 H new ATOM 0 HD13 LEU B 19 -11.544 3.060 1.248 1.00 65.32 H new ATOM 0 HD21 LEU B 19 -9.143 3.427 3.210 1.00 21.35 H new ATOM 0 HD22 LEU B 19 -8.922 2.849 1.541 1.00 21.35 H new ATOM 0 HD23 LEU B 19 -8.043 4.289 2.109 1.00 21.35 H new ATOM 646 N LYS B 20 -10.652 8.050 1.429 1.00 20.44 N ATOM 647 CA LYS B 20 -11.114 8.885 2.524 1.00 13.53 C ATOM 648 C LYS B 20 -12.328 9.696 2.066 1.00 10.12 C ATOM 649 O LYS B 20 -13.371 9.677 2.716 1.00 53.33 O ATOM 650 CB LYS B 20 -9.967 9.745 3.062 1.00 60.33 C ATOM 651 CG LYS B 20 -10.402 10.525 4.303 1.00 72.12 C ATOM 652 CD LYS B 20 -10.492 12.023 4.006 1.00 64.32 C ATOM 653 CE LYS B 20 -10.956 12.801 5.239 1.00 21.45 C ATOM 654 NZ LYS B 20 -9.891 13.716 5.705 1.00 50.13 N ATOM 0 H LYS B 20 -9.732 8.297 1.063 1.00 20.44 H new ATOM 0 HA LYS B 20 -11.441 8.268 3.361 1.00 13.53 H new ATOM 0 HB2 LYS B 20 -9.116 9.110 3.307 1.00 60.33 H new ATOM 0 HB3 LYS B 20 -9.635 10.439 2.290 1.00 60.33 H new ATOM 0 HG2 LYS B 20 -11.370 10.160 4.645 1.00 72.12 H new ATOM 0 HG3 LYS B 20 -9.692 10.353 5.112 1.00 72.12 H new ATOM 0 HD2 LYS B 20 -9.518 12.392 3.684 1.00 64.32 H new ATOM 0 HD3 LYS B 20 -11.186 12.193 3.182 1.00 64.32 H new ATOM 0 HE2 LYS B 20 -11.854 13.370 5.000 1.00 21.45 H new ATOM 0 HE3 LYS B 20 -11.221 12.106 6.036 1.00 21.45 H new ATOM 0 HZ1 LYS B 20 -10.222 14.236 6.542 1.00 50.13 H new ATOM 0 HZ2 LYS B 20 -9.044 13.166 5.952 1.00 50.13 H new ATOM 0 HZ3 LYS B 20 -9.657 14.390 4.949 1.00 50.13 H new ATOM 668 N GLU B 21 -12.150 10.388 0.950 1.00 34.41 N ATOM 669 CA GLU B 21 -13.218 11.202 0.397 1.00 53.14 C ATOM 670 C GLU B 21 -14.507 10.386 0.287 1.00 74.21 C ATOM 671 O GLU B 21 -15.527 10.889 -0.183 1.00 35.33 O ATOM 672 CB GLU B 21 -12.818 11.782 -0.961 1.00 74.34 C ATOM 673 CG GLU B 21 -13.331 13.216 -1.118 1.00 72.32 C ATOM 674 CD GLU B 21 -13.769 13.487 -2.559 1.00 13.44 C ATOM 675 OE1 GLU B 21 -14.947 13.200 -2.857 1.00 35.44 O ATOM 676 OE2 GLU B 21 -12.914 13.977 -3.328 1.00 2.14 O ATOM 0 H GLU B 21 -11.282 10.401 0.414 1.00 34.41 H new ATOM 0 HA GLU B 21 -13.398 12.038 1.073 1.00 53.14 H new ATOM 0 HB2 GLU B 21 -11.733 11.767 -1.061 1.00 74.34 H new ATOM 0 HB3 GLU B 21 -13.220 11.159 -1.759 1.00 74.34 H new ATOM 0 HG2 GLU B 21 -14.170 13.382 -0.442 1.00 72.32 H new ATOM 0 HG3 GLU B 21 -12.548 13.919 -0.834 1.00 72.32 H new