USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 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+ 175:sc= -2.09! (180deg=-2.19!) 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+ -166:sc= 0 (180deg=-0.138) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 162:sc= -0.11 (180deg=-0.233) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= -0.0409 (180deg=-0.0409) 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 12.923 -1.465 4.905 1.00 11.00 N ATOM 2 CA GLU A 1 13.596 -0.259 5.351 1.00 43.05 C ATOM 3 C GLU A 1 13.511 0.826 4.275 1.00 65.15 C ATOM 4 O GLU A 1 13.090 1.948 4.553 1.00 42.35 O ATOM 5 CB GLU A 1 15.052 -0.548 5.723 1.00 53.24 C ATOM 6 CG GLU A 1 15.186 -0.855 7.216 1.00 10.21 C ATOM 7 CD GLU A 1 16.651 -0.802 7.657 1.00 31.33 C ATOM 8 OE1 GLU A 1 17.510 -1.132 6.812 1.00 71.15 O ATOM 9 OE2 GLU A 1 16.876 -0.433 8.830 1.00 73.03 O ATOM 0 H1 GLU A 1 13.061 -2.219 5.608 1.00 11.00 H new ATOM 0 H2 GLU A 1 11.906 -1.275 4.796 1.00 11.00 H new ATOM 0 H3 GLU A 1 13.319 -1.766 3.992 1.00 11.00 H new ATOM 0 HA GLU A 1 13.092 0.104 6.247 1.00 43.05 H new ATOM 0 HB2 GLU A 1 15.419 -1.393 5.140 1.00 53.24 H new ATOM 0 HB3 GLU A 1 15.674 0.310 5.467 1.00 53.24 H new ATOM 0 HG2 GLU A 1 14.603 -0.137 7.792 1.00 10.21 H new ATOM 0 HG3 GLU A 1 14.775 -1.842 7.426 1.00 10.21 H new ATOM 16 N ILE A 2 13.917 0.453 3.071 1.00 30.13 N ATOM 17 CA ILE A 2 13.892 1.381 1.952 1.00 32.22 C ATOM 18 C ILE A 2 13.170 0.728 0.771 1.00 41.44 C ATOM 19 O ILE A 2 12.132 1.216 0.327 1.00 75.04 O ATOM 20 CB ILE A 2 15.307 1.859 1.621 1.00 24.21 C ATOM 21 CG1 ILE A 2 15.857 2.755 2.732 1.00 31.53 C ATOM 22 CG2 ILE A 2 15.346 2.549 0.256 1.00 10.12 C ATOM 23 CD1 ILE A 2 17.365 2.960 2.575 1.00 14.31 C ATOM 0 H ILE A 2 14.265 -0.479 2.845 1.00 30.13 H new ATOM 0 HA ILE A 2 13.331 2.278 2.212 1.00 32.22 H new ATOM 0 HB ILE A 2 15.957 0.986 1.560 1.00 24.21 H new ATOM 0 HG12 ILE A 2 15.351 3.720 2.710 1.00 31.53 H new ATOM 0 HG13 ILE A 2 15.646 2.307 3.703 1.00 31.53 H new ATOM 0 HG21 ILE A 2 16.363 2.879 0.044 1.00 10.12 H new ATOM 0 HG22 ILE A 2 15.024 1.849 -0.515 1.00 10.12 H new ATOM 0 HG23 ILE A 2 14.679 3.411 0.265 1.00 10.12 H new ATOM 0 HD11 ILE A 2 17.731 3.601 3.378 1.00 14.31 H new ATOM 0 HD12 ILE A 2 17.870 1.995 2.622 1.00 14.31 H new ATOM 0 HD13 ILE A 2 17.570 3.430 1.613 1.00 14.31 H new ATOM 35 N ALA A 3 13.750 -0.365 0.296 1.00 23.35 N ATOM 36 CA ALA A 3 13.175 -1.089 -0.825 1.00 14.15 C ATOM 37 C ALA A 3 11.957 -1.881 -0.345 1.00 23.03 C ATOM 38 O ALA A 3 11.081 -2.221 -1.138 1.00 3.15 O ATOM 39 CB ALA A 3 14.243 -1.986 -1.454 1.00 12.02 C ATOM 0 H ALA A 3 14.611 -0.766 0.667 1.00 23.35 H new ATOM 0 HA ALA A 3 12.835 -0.397 -1.595 1.00 14.15 H new ATOM 0 HB1 ALA A 3 13.812 -2.530 -2.295 1.00 12.02 H new ATOM 0 HB2 ALA A 3 15.073 -1.373 -1.805 1.00 12.02 H new ATOM 0 HB3 ALA A 3 14.606 -2.696 -0.711 1.00 12.02 H new ATOM 45 N ALA A 4 11.940 -2.151 0.953 1.00 54.31 N ATOM 46 CA ALA A 4 10.844 -2.897 1.548 1.00 51.44 C ATOM 47 C ALA A 4 9.619 -1.989 1.661 1.00 2.14 C ATOM 48 O ALA A 4 8.489 -2.471 1.730 1.00 72.23 O ATOM 49 CB ALA A 4 11.284 -3.455 2.903 1.00 33.21 C ATOM 0 H ALA A 4 12.668 -1.866 1.609 1.00 54.31 H new ATOM 0 HA ALA A 4 10.569 -3.745 0.920 1.00 51.44 H new ATOM 0 HB1 ALA A 4 10.462 -4.015 3.350 1.00 33.21 H new ATOM 0 HB2 ALA A 4 12.140 -4.116 2.764 1.00 33.21 H new ATOM 0 HB3 ALA A 4 11.564 -2.633 3.562 1.00 33.21 H new ATOM 55 N LEU A 5 9.882 -0.690 1.676 1.00 14.01 N ATOM 56 CA LEU A 5 8.814 0.289 1.780 1.00 13.34 C ATOM 57 C LEU A 5 7.804 0.057 0.653 1.00 52.15 C ATOM 58 O LEU A 5 6.609 0.288 0.830 1.00 51.20 O ATOM 59 CB LEU A 5 9.389 1.707 1.808 1.00 20.35 C ATOM 60 CG LEU A 5 9.050 2.544 3.043 1.00 33.34 C ATOM 61 CD1 LEU A 5 7.536 2.684 3.212 1.00 4.32 C ATOM 62 CD2 LEU A 5 9.714 1.966 4.295 1.00 12.11 C ATOM 0 H LEU A 5 10.820 -0.293 1.618 1.00 14.01 H new ATOM 0 HA LEU A 5 8.276 0.169 2.720 1.00 13.34 H new ATOM 0 HB2 LEU A 5 10.474 1.639 1.726 1.00 20.35 H new ATOM 0 HB3 LEU A 5 9.035 2.239 0.925 1.00 20.35 H new ATOM 0 HG LEU A 5 9.452 3.547 2.897 1.00 33.34 H new ATOM 0 HD11 LEU A 5 7.323 3.283 4.097 1.00 4.32 H new ATOM 0 HD12 LEU A 5 7.115 3.172 2.333 1.00 4.32 H new ATOM 0 HD13 LEU A 5 7.090 1.696 3.327 1.00 4.32 H new ATOM 0 HD21 LEU A 5 9.457 2.579 5.159 1.00 12.11 H new ATOM 0 HD22 LEU A 5 9.362 0.947 4.456 1.00 12.11 H new ATOM 0 HD23 LEU A 5 10.796 1.960 4.163 1.00 12.11 H new ATOM 74 N GLU A 6 8.322 -0.396 -0.479 1.00 73.24 N ATOM 75 CA GLU A 6 7.481 -0.662 -1.633 1.00 33.20 C ATOM 76 C GLU A 6 6.555 -1.847 -1.353 1.00 0.31 C ATOM 77 O GLU A 6 5.439 -1.903 -1.869 1.00 55.43 O ATOM 78 CB GLU A 6 8.327 -0.912 -2.883 1.00 45.04 C ATOM 79 CG GLU A 6 8.957 -2.305 -2.850 1.00 32.35 C ATOM 80 CD GLU A 6 8.192 -3.274 -3.755 1.00 50.41 C ATOM 81 OE1 GLU A 6 7.051 -3.619 -3.381 1.00 2.20 O ATOM 82 OE2 GLU A 6 8.767 -3.646 -4.801 1.00 34.44 O ATOM 0 H GLU A 6 9.314 -0.586 -0.621 1.00 73.24 H new ATOM 0 HA GLU A 6 6.867 0.219 -1.820 1.00 33.20 H new ATOM 0 HB2 GLU A 6 7.706 -0.811 -3.773 1.00 45.04 H new ATOM 0 HB3 GLU A 6 9.110 -0.157 -2.954 1.00 45.04 H new ATOM 0 HG2 GLU A 6 9.997 -2.246 -3.171 1.00 32.35 H new ATOM 0 HG3 GLU A 6 8.960 -2.682 -1.827 1.00 32.35 H new ATOM 89 N LYS A 7 7.051 -2.765 -0.537 1.00 21.34 N ATOM 90 CA LYS A 7 6.281 -3.946 -0.182 1.00 55.24 C ATOM 91 C LYS A 7 5.188 -3.557 0.815 1.00 4.21 C ATOM 92 O LYS A 7 4.028 -3.931 0.647 1.00 75.31 O ATOM 93 CB LYS A 7 7.206 -5.056 0.321 1.00 23.44 C ATOM 94 CG LYS A 7 6.986 -6.350 -0.465 1.00 12.40 C ATOM 95 CD LYS A 7 7.643 -6.272 -1.845 1.00 62.24 C ATOM 96 CE LYS A 7 6.658 -6.673 -2.945 1.00 40.12 C ATOM 97 NZ LYS A 7 7.373 -7.310 -4.073 1.00 1.24 N ATOM 0 H LYS A 7 7.977 -2.715 -0.111 1.00 21.34 H new ATOM 0 HA LYS A 7 5.780 -4.353 -1.061 1.00 55.24 H new ATOM 0 HB2 LYS A 7 8.245 -4.740 0.225 1.00 23.44 H new ATOM 0 HB3 LYS A 7 7.023 -5.234 1.381 1.00 23.44 H new ATOM 0 HG2 LYS A 7 7.398 -7.192 0.091 1.00 12.40 H new ATOM 0 HG3 LYS A 7 5.918 -6.535 -0.577 1.00 12.40 H new ATOM 0 HD2 LYS A 7 8.001 -5.258 -2.024 1.00 62.24 H new ATOM 0 HD3 LYS A 7 8.513 -6.927 -1.875 1.00 62.24 H new ATOM 0 HE2 LYS A 7 5.915 -7.361 -2.543 1.00 40.12 H new ATOM 0 HE3 LYS A 7 6.120 -5.793 -3.298 1.00 40.12 H new ATOM 0 HZ1 LYS A 7 6.690 -7.576 -4.811 1.00 1.24 H new ATOM 0 HZ2 LYS A 7 8.066 -6.642 -4.467 1.00 1.24 H new ATOM 0 HZ3 LYS A 7 7.867 -8.161 -3.735 1.00 1.24 H new ATOM 111 N GLU A 8 5.597 -2.809 1.830 1.00 1.31 N ATOM 112 CA GLU A 8 4.667 -2.365 2.853 1.00 24.11 C ATOM 113 C GLU A 8 3.545 -1.533 2.227 1.00 22.15 C ATOM 114 O GLU A 8 2.367 -1.826 2.424 1.00 22.41 O ATOM 115 CB GLU A 8 5.390 -1.574 3.945 1.00 31.20 C ATOM 116 CG GLU A 8 6.068 -2.514 4.944 1.00 72.12 C ATOM 117 CD GLU A 8 6.849 -1.725 5.997 1.00 23.01 C ATOM 118 OE1 GLU A 8 6.194 -0.938 6.716 1.00 71.23 O ATOM 119 OE2 GLU A 8 8.080 -1.925 6.060 1.00 14.32 O ATOM 0 H GLU A 8 6.560 -2.500 1.965 1.00 1.31 H new ATOM 0 HA GLU A 8 4.224 -3.245 3.319 1.00 24.11 H new ATOM 0 HB2 GLU A 8 6.135 -0.920 3.492 1.00 31.20 H new ATOM 0 HB3 GLU A 8 4.679 -0.934 4.467 1.00 31.20 H new ATOM 0 HG2 GLU A 8 5.317 -3.134 5.433 1.00 72.12 H new ATOM 0 HG3 GLU A 8 6.742 -3.187 4.415 1.00 72.12 H new ATOM 126 N ILE A 9 3.951 -0.514 1.484 1.00 61.32 N ATOM 127 CA ILE A 9 2.995 0.361 0.827 1.00 32.43 C ATOM 128 C ILE A 9 2.105 -0.467 -0.100 1.00 15.54 C ATOM 129 O ILE A 9 0.941 -0.132 -0.313 1.00 13.33 O ATOM 130 CB ILE A 9 3.717 1.510 0.122 1.00 51.14 C ATOM 131 CG1 ILE A 9 4.539 0.998 -1.063 1.00 30.43 C ATOM 132 CG2 ILE A 9 4.572 2.309 1.109 1.00 30.24 C ATOM 133 CD1 ILE A 9 3.724 1.047 -2.356 1.00 12.13 C ATOM 0 H ILE A 9 4.929 -0.275 1.322 1.00 61.32 H new ATOM 0 HA ILE A 9 2.341 0.830 1.562 1.00 32.43 H new ATOM 0 HB ILE A 9 2.965 2.190 -0.278 1.00 51.14 H new ATOM 0 HG12 ILE A 9 5.440 1.602 -1.173 1.00 30.43 H new ATOM 0 HG13 ILE A 9 4.862 -0.025 -0.871 1.00 30.43 H new ATOM 0 HG21 ILE A 9 5.074 3.120 0.582 1.00 30.24 H new ATOM 0 HG22 ILE A 9 3.934 2.724 1.890 1.00 30.24 H new ATOM 0 HG23 ILE A 9 5.317 1.653 1.559 1.00 30.24 H new ATOM 0 HD11 ILE A 9 4.331 0.678 -3.183 1.00 12.13 H new ATOM 0 HD12 ILE A 9 2.836 0.423 -2.251 1.00 12.13 H new ATOM 0 HD13 ILE A 9 3.423 2.075 -2.558 1.00 12.13 H new ATOM 145 N ALA A 10 2.688 -1.534 -0.629 1.00 23.14 N ATOM 146 CA ALA A 10 1.962 -2.414 -1.530 1.00 4.11 C ATOM 147 C ALA A 10 0.688 -2.906 -0.840 1.00 21.51 C ATOM 148 O ALA A 10 -0.304 -3.209 -1.501 1.00 41.21 O ATOM 149 CB ALA A 10 2.871 -3.566 -1.963 1.00 42.55 C ATOM 0 H ALA A 10 3.654 -1.809 -0.451 1.00 23.14 H new ATOM 0 HA ALA A 10 1.664 -1.878 -2.431 1.00 4.11 H new ATOM 0 HB1 ALA A 10 2.326 -4.225 -2.638 1.00 42.55 H new ATOM 0 HB2 ALA A 10 3.747 -3.166 -2.474 1.00 42.55 H new ATOM 0 HB3 ALA A 10 3.189 -4.128 -1.085 1.00 42.55 H new ATOM 155 N ALA A 11 0.756 -2.969 0.482 1.00 4.55 N ATOM 156 CA ALA A 11 -0.379 -3.418 1.269 1.00 33.54 C ATOM 157 C ALA A 11 -1.514 -2.398 1.149 1.00 13.13 C ATOM 158 O ALA A 11 -2.687 -2.767 1.144 1.00 54.30 O ATOM 159 CB ALA A 11 0.058 -3.636 2.719 1.00 30.32 C ATOM 0 H ALA A 11 1.580 -2.716 1.028 1.00 4.55 H new ATOM 0 HA ALA A 11 -0.752 -4.371 0.894 1.00 33.54 H new ATOM 0 HB1 ALA A 11 -0.794 -3.973 3.309 1.00 30.32 H new ATOM 0 HB2 ALA A 11 0.844 -4.391 2.753 1.00 30.32 H new ATOM 0 HB3 ALA A 11 0.436 -2.700 3.130 1.00 30.32 H new ATOM 165 N LEU A 12 -1.124 -1.136 1.056 1.00 43.44 N ATOM 166 CA LEU A 12 -2.093 -0.060 0.936 1.00 13.33 C ATOM 167 C LEU A 12 -2.752 -0.125 -0.443 1.00 22.01 C ATOM 168 O LEU A 12 -3.973 -0.011 -0.558 1.00 54.44 O ATOM 169 CB LEU A 12 -1.438 1.288 1.241 1.00 62.15 C ATOM 170 CG LEU A 12 -1.516 1.757 2.696 1.00 52.45 C ATOM 171 CD1 LEU A 12 -2.935 1.608 3.245 1.00 50.11 C ATOM 172 CD2 LEU A 12 -0.486 1.029 3.562 1.00 42.25 C ATOM 0 H LEU A 12 -0.150 -0.834 1.061 1.00 43.44 H new ATOM 0 HA LEU A 12 -2.886 -0.177 1.675 1.00 13.33 H new ATOM 0 HB2 LEU A 12 -0.388 1.233 0.953 1.00 62.15 H new ATOM 0 HB3 LEU A 12 -1.902 2.046 0.610 1.00 62.15 H new ATOM 0 HG LEU A 12 -1.270 2.818 2.727 1.00 52.45 H new ATOM 0 HD11 LEU A 12 -2.962 1.948 4.280 1.00 50.11 H new ATOM 0 HD12 LEU A 12 -3.621 2.208 2.648 1.00 50.11 H new ATOM 0 HD13 LEU A 12 -3.235 0.561 3.199 1.00 50.11 H new ATOM 0 HD21 LEU A 12 -0.562 1.380 4.591 1.00 42.25 H new ATOM 0 HD22 LEU A 12 -0.677 -0.044 3.530 1.00 42.25 H new ATOM 0 HD23 LEU A 12 0.516 1.231 3.183 1.00 42.25 H new ATOM 184 N GLU A 13 -1.918 -0.307 -1.456 1.00 73.15 N ATOM 185 CA GLU A 13 -2.404 -0.388 -2.822 1.00 33.13 C ATOM 186 C GLU A 13 -3.487 -1.463 -2.937 1.00 3.22 C ATOM 187 O GLU A 13 -4.404 -1.341 -3.748 1.00 70.31 O ATOM 188 CB GLU A 13 -1.257 -0.660 -3.798 1.00 22.30 C ATOM 189 CG GLU A 13 -1.686 -0.383 -5.239 1.00 11.22 C ATOM 190 CD GLU A 13 -1.731 -1.677 -6.056 1.00 24.52 C ATOM 191 OE1 GLU A 13 -2.637 -2.492 -5.778 1.00 23.21 O ATOM 192 OE2 GLU A 13 -0.859 -1.821 -6.940 1.00 43.03 O ATOM 0 H GLU A 13 -0.907 -0.401 -1.357 1.00 73.15 H new ATOM 0 HA GLU A 13 -2.843 0.574 -3.088 1.00 33.13 H new ATOM 0 HB2 GLU A 13 -0.402 -0.034 -3.543 1.00 22.30 H new ATOM 0 HB3 GLU A 13 -0.933 -1.697 -3.704 1.00 22.30 H new ATOM 0 HG2 GLU A 13 -2.668 0.090 -5.245 1.00 11.22 H new ATOM 0 HG3 GLU A 13 -0.991 0.319 -5.701 1.00 11.22 H new ATOM 199 N LYS A 14 -3.345 -2.491 -2.114 1.00 22.53 N ATOM 200 CA LYS A 14 -4.301 -3.586 -2.112 1.00 43.51 C ATOM 201 C LYS A 14 -5.575 -3.146 -1.387 1.00 52.42 C ATOM 202 O LYS A 14 -6.678 -3.525 -1.776 1.00 43.45 O ATOM 203 CB LYS A 14 -3.666 -4.850 -1.528 1.00 4.25 C ATOM 204 CG LYS A 14 -3.917 -6.057 -2.434 1.00 55.32 C ATOM 205 CD LYS A 14 -3.023 -7.235 -2.037 1.00 51.22 C ATOM 206 CE LYS A 14 -3.861 -8.473 -1.709 1.00 64.23 C ATOM 207 NZ LYS A 14 -3.176 -9.308 -0.697 1.00 61.23 N ATOM 0 H LYS A 14 -2.582 -2.589 -1.444 1.00 22.53 H new ATOM 0 HA LYS A 14 -4.588 -3.843 -3.132 1.00 43.51 H new ATOM 0 HB2 LYS A 14 -2.593 -4.699 -1.405 1.00 4.25 H new ATOM 0 HB3 LYS A 14 -4.076 -5.043 -0.537 1.00 4.25 H new ATOM 0 HG2 LYS A 14 -4.964 -6.353 -2.370 1.00 55.32 H new ATOM 0 HG3 LYS A 14 -3.725 -5.784 -3.472 1.00 55.32 H new ATOM 0 HD2 LYS A 14 -2.334 -7.463 -2.850 1.00 51.22 H new ATOM 0 HD3 LYS A 14 -2.418 -6.962 -1.173 1.00 51.22 H new ATOM 0 HE2 LYS A 14 -4.839 -8.169 -1.337 1.00 64.23 H new ATOM 0 HE3 LYS A 14 -4.031 -9.055 -2.615 1.00 64.23 H new ATOM 0 HZ1 LYS A 14 -3.757 -10.144 -0.485 1.00 61.23 H new ATOM 0 HZ2 LYS A 14 -2.253 -9.613 -1.066 1.00 61.23 H new ATOM 0 HZ3 LYS A 14 -3.036 -8.755 0.172 1.00 61.23 H new ATOM 221 N GLU A 15 -5.378 -2.351 -0.345 1.00 32.43 N ATOM 222 CA GLU A 15 -6.498 -1.856 0.438 1.00 71.31 C ATOM 223 C GLU A 15 -7.374 -0.934 -0.412 1.00 44.44 C ATOM 224 O GLU A 15 -8.584 -1.132 -0.503 1.00 65.30 O ATOM 225 CB GLU A 15 -6.010 -1.139 1.699 1.00 52.04 C ATOM 226 CG GLU A 15 -7.151 -0.953 2.701 1.00 33.21 C ATOM 227 CD GLU A 15 -6.618 -0.497 4.061 1.00 53.51 C ATOM 228 OE1 GLU A 15 -5.800 -1.251 4.631 1.00 63.15 O ATOM 229 OE2 GLU A 15 -7.041 0.594 4.499 1.00 52.45 O ATOM 0 H GLU A 15 -4.461 -2.038 -0.025 1.00 32.43 H new ATOM 0 HA GLU A 15 -7.101 -2.708 0.753 1.00 71.31 H new ATOM 0 HB2 GLU A 15 -5.206 -1.713 2.160 1.00 52.04 H new ATOM 0 HB3 GLU A 15 -5.594 -0.168 1.431 1.00 52.04 H new ATOM 0 HG2 GLU A 15 -7.859 -0.218 2.319 1.00 33.21 H new ATOM 0 HG3 GLU A 15 -7.696 -1.890 2.816 1.00 33.21 H new ATOM 236 N ILE A 16 -6.728 0.054 -1.013 1.00 51.33 N ATOM 237 CA ILE A 16 -7.433 1.007 -1.853 1.00 22.22 C ATOM 238 C ILE A 16 -8.080 0.267 -3.025 1.00 0.53 C ATOM 239 O ILE A 16 -9.081 0.723 -3.576 1.00 72.12 O ATOM 240 CB ILE A 16 -6.497 2.139 -2.282 1.00 53.31 C ATOM 241 CG1 ILE A 16 -5.416 1.625 -3.234 1.00 13.35 C ATOM 242 CG2 ILE A 16 -5.899 2.847 -1.065 1.00 74.00 C ATOM 243 CD1 ILE A 16 -5.876 1.723 -4.691 1.00 74.22 C ATOM 0 H ILE A 16 -5.724 0.215 -0.935 1.00 51.33 H new ATOM 0 HA ILE A 16 -8.238 1.484 -1.294 1.00 22.22 H new ATOM 0 HB ILE A 16 -7.083 2.878 -2.829 1.00 53.31 H new ATOM 0 HG12 ILE A 16 -4.502 2.203 -3.098 1.00 13.35 H new ATOM 0 HG13 ILE A 16 -5.177 0.589 -2.993 1.00 13.35 H new ATOM 0 HG21 ILE A 16 -5.238 3.647 -1.398 1.00 74.00 H new ATOM 0 HG22 ILE A 16 -6.701 3.268 -0.458 1.00 74.00 H new ATOM 0 HG23 ILE A 16 -5.332 2.131 -0.470 1.00 74.00 H new ATOM 0 HD11 ILE A 16 -5.089 1.351 -5.347 1.00 74.22 H new ATOM 0 HD12 ILE A 16 -6.776 1.124 -4.829 1.00 74.22 H new ATOM 0 HD13 ILE A 16 -6.091 2.763 -4.936 1.00 74.22 H new ATOM 255 N ALA A 17 -7.482 -0.863 -3.372 1.00 31.03 N ATOM 256 CA ALA A 17 -7.988 -1.672 -4.469 1.00 60.45 C ATOM 257 C ALA A 17 -9.478 -1.942 -4.253 1.00 43.23 C ATOM 258 O ALA A 17 -10.232 -2.086 -5.214 1.00 61.52 O ATOM 259 CB ALA A 17 -7.171 -2.961 -4.571 1.00 51.30 C ATOM 0 H ALA A 17 -6.652 -1.238 -2.913 1.00 31.03 H new ATOM 0 HA ALA A 17 -7.883 -1.143 -5.416 1.00 60.45 H new ATOM 0 HB1 ALA A 17 -7.550 -3.568 -5.393 1.00 51.30 H new ATOM 0 HB2 ALA A 17 -6.125 -2.715 -4.754 1.00 51.30 H new ATOM 0 HB3 ALA A 17 -7.255 -3.520 -3.639 1.00 51.30 H new ATOM 265 N ALA A 18 -9.859 -2.001 -2.985 1.00 51.32 N ATOM 266 CA ALA A 18 -11.246 -2.250 -2.631 1.00 54.12 C ATOM 267 C ALA A 18 -12.090 -1.030 -3.002 1.00 62.33 C ATOM 268 O ALA A 18 -13.216 -1.170 -3.474 1.00 3.52 O ATOM 269 CB ALA A 18 -11.338 -2.594 -1.143 1.00 3.35 C ATOM 0 H ALA A 18 -9.231 -1.881 -2.190 1.00 51.32 H new ATOM 0 HA ALA A 18 -11.638 -3.102 -3.187 1.00 54.12 H new ATOM 0 HB1 ALA A 18 -12.378 -2.781 -0.876 1.00 3.35 H new ATOM 0 HB2 ALA A 18 -10.745 -3.485 -0.938 1.00 3.35 H new ATOM 0 HB3 ALA A 18 -10.956 -1.761 -0.553 1.00 3.35 H new ATOM 275 N LEU A 19 -11.512 0.141 -2.772 1.00 0.41 N ATOM 276 CA LEU A 19 -12.197 1.386 -3.075 1.00 12.33 C ATOM 277 C LEU A 19 -12.429 1.480 -4.585 1.00 3.24 C ATOM 278 O LEU A 19 -13.559 1.673 -5.033 1.00 62.34 O ATOM 279 CB LEU A 19 -11.429 2.575 -2.496 1.00 3.52 C ATOM 280 CG LEU A 19 -11.650 3.919 -3.193 1.00 42.03 C ATOM 281 CD1 LEU A 19 -13.054 4.459 -2.911 1.00 64.33 C ATOM 282 CD2 LEU A 19 -10.562 4.922 -2.806 1.00 64.34 C ATOM 0 H LEU A 19 -10.577 0.253 -2.379 1.00 0.41 H new ATOM 0 HA LEU A 19 -13.177 1.407 -2.599 1.00 12.33 H new ATOM 0 HB2 LEU A 19 -11.703 2.683 -1.447 1.00 3.52 H new ATOM 0 HB3 LEU A 19 -10.364 2.344 -2.525 1.00 3.52 H new ATOM 0 HG LEU A 19 -11.576 3.762 -4.269 1.00 42.03 H new ATOM 0 HD11 LEU A 19 -13.185 5.415 -3.418 1.00 64.33 H new ATOM 0 HD12 LEU A 19 -13.797 3.750 -3.276 1.00 64.33 H new ATOM 0 HD13 LEU A 19 -13.182 4.597 -1.837 1.00 64.33 H new ATOM 0 HD21 LEU A 19 -10.742 5.869 -3.315 1.00 64.34 H new ATOM 0 HD22 LEU A 19 -10.580 5.080 -1.728 1.00 64.34 H new ATOM 0 HD23 LEU A 19 -9.587 4.532 -3.099 1.00 64.34 H new ATOM 294 N GLU A 20 -11.342 1.338 -5.329 1.00 64.32 N ATOM 295 CA GLU A 20 -11.414 1.405 -6.779 1.00 41.14 C ATOM 296 C GLU A 20 -12.357 0.326 -7.314 1.00 3.01 C ATOM 297 O GLU A 20 -13.318 0.632 -8.019 1.00 11.23 O ATOM 298 CB GLU A 20 -10.023 1.276 -7.402 1.00 54.41 C ATOM 299 CG GLU A 20 -9.595 2.587 -8.064 1.00 53.44 C ATOM 300 CD GLU A 20 -8.139 2.919 -7.732 1.00 53.33 C ATOM 301 OE1 GLU A 20 -7.318 1.977 -7.771 1.00 53.00 O ATOM 302 OE2 GLU A 20 -7.878 4.108 -7.447 1.00 40.13 O ATOM 0 H GLU A 20 -10.407 1.177 -4.955 1.00 64.32 H new ATOM 0 HA GLU A 20 -11.813 2.380 -7.060 1.00 41.14 H new ATOM 0 HB2 GLU A 20 -9.301 1.000 -6.634 1.00 54.41 H new ATOM 0 HB3 GLU A 20 -10.025 0.475 -8.141 1.00 54.41 H new ATOM 0 HG2 GLU A 20 -9.717 2.510 -9.144 1.00 53.44 H new ATOM 0 HG3 GLU A 20 -10.242 3.397 -7.727 1.00 53.44 H new ATOM 309 N LYS A 21 -12.049 -0.913 -6.959 1.00 24.05 N ATOM 310 CA LYS A 21 -12.859 -2.038 -7.395 1.00 52.12 C ATOM 311 C LYS A 21 -13.118 -2.965 -6.206 1.00 64.00 C ATOM 312 O LYS A 21 -13.884 -3.922 -6.315 1.00 62.04 O ATOM 313 CB LYS A 21 -12.204 -2.737 -8.589 1.00 22.44 C ATOM 314 CG LYS A 21 -10.922 -3.456 -8.167 1.00 12.43 C ATOM 315 CD LYS A 21 -11.200 -4.921 -7.827 1.00 20.35 C ATOM 316 CE LYS A 21 -11.126 -5.158 -6.317 1.00 71.24 C ATOM 317 NZ LYS A 21 -10.392 -6.409 -6.024 1.00 53.33 N ATOM 0 H LYS A 21 -11.251 -1.162 -6.375 1.00 24.05 H new ATOM 0 HA LYS A 21 -13.831 -1.694 -7.749 1.00 52.12 H new ATOM 0 HB2 LYS A 21 -12.901 -3.454 -9.023 1.00 22.44 H new ATOM 0 HB3 LYS A 21 -11.976 -2.005 -9.364 1.00 22.44 H new ATOM 0 HG2 LYS A 21 -10.188 -3.399 -8.971 1.00 12.43 H new ATOM 0 HG3 LYS A 21 -10.488 -2.955 -7.302 1.00 12.43 H new ATOM 0 HD2 LYS A 21 -12.187 -5.202 -8.195 1.00 20.35 H new ATOM 0 HD3 LYS A 21 -10.477 -5.559 -8.335 1.00 20.35 H new ATOM 0 HE2 LYS A 21 -10.629 -4.316 -5.835 1.00 71.24 H new ATOM 0 HE3 LYS A 21 -12.132 -5.214 -5.902 1.00 71.24 H new ATOM 0 HZ1 LYS A 21 -10.351 -6.555 -4.995 1.00 53.33 H new ATOM 0 HZ2 LYS A 21 -10.883 -7.211 -6.468 1.00 53.33 H new ATOM 0 HZ3 LYS A 21 -9.426 -6.341 -6.403 1.00 53.33 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 16.028 5.585 -4.950 1.00 41.24 N ATOM 333 CA LYS B 1 16.684 4.851 -3.883 1.00 74.54 C ATOM 334 C LYS B 1 15.906 5.048 -2.581 1.00 33.42 C ATOM 335 O LYS B 1 15.247 4.125 -2.102 1.00 44.10 O ATOM 336 CB LYS B 1 18.158 5.250 -3.785 1.00 62.14 C ATOM 337 CG LYS B 1 18.924 4.833 -5.041 1.00 55.50 C ATOM 338 CD LYS B 1 20.435 4.917 -4.816 1.00 30.32 C ATOM 339 CE LYS B 1 21.032 3.527 -4.583 1.00 12.40 C ATOM 340 NZ LYS B 1 21.795 3.495 -3.316 1.00 64.22 N ATOM 0 H1 LYS B 1 16.402 5.271 -5.868 1.00 41.24 H new ATOM 0 H2 LYS B 1 15.004 5.407 -4.915 1.00 41.24 H new ATOM 0 H3 LYS B 1 16.207 6.603 -4.832 1.00 41.24 H new ATOM 0 HA LYS B 1 16.681 3.782 -4.098 1.00 74.54 H new ATOM 0 HB2 LYS B 1 18.238 6.328 -3.647 1.00 62.14 H new ATOM 0 HB3 LYS B 1 18.607 4.783 -2.909 1.00 62.14 H new ATOM 0 HG2 LYS B 1 18.650 3.815 -5.317 1.00 55.50 H new ATOM 0 HG3 LYS B 1 18.641 5.476 -5.874 1.00 55.50 H new ATOM 0 HD2 LYS B 1 20.910 5.381 -5.681 1.00 30.32 H new ATOM 0 HD3 LYS B 1 20.644 5.555 -3.957 1.00 30.32 H new ATOM 0 HE2 LYS B 1 20.236 2.783 -4.553 1.00 12.40 H new ATOM 0 HE3 LYS B 1 21.685 3.262 -5.414 1.00 12.40 H new ATOM 0 HZ1 LYS B 1 22.193 2.545 -3.174 1.00 64.22 H new ATOM 0 HZ2 LYS B 1 22.567 4.191 -3.358 1.00 64.22 H new ATOM 0 HZ3 LYS B 1 21.162 3.727 -2.524 1.00 64.22 H new ATOM 354 N ILE B 2 16.008 6.254 -2.044 1.00 1.44 N ATOM 355 CA ILE B 2 15.321 6.584 -0.807 1.00 63.52 C ATOM 356 C ILE B 2 14.141 7.506 -1.114 1.00 25.13 C ATOM 357 O ILE B 2 13.108 7.442 -0.448 1.00 22.24 O ATOM 358 CB ILE B 2 16.304 7.162 0.214 1.00 33.34 C ATOM 359 CG1 ILE B 2 16.980 8.421 -0.330 1.00 63.45 C ATOM 360 CG2 ILE B 2 17.323 6.108 0.652 1.00 11.35 C ATOM 361 CD1 ILE B 2 17.895 9.051 0.724 1.00 4.13 C ATOM 0 H ILE B 2 16.557 7.016 -2.443 1.00 1.44 H new ATOM 0 HA ILE B 2 14.911 5.685 -0.347 1.00 63.52 H new ATOM 0 HB ILE B 2 15.743 7.455 1.101 1.00 33.34 H new ATOM 0 HG12 ILE B 2 17.560 8.172 -1.218 1.00 63.45 H new ATOM 0 HG13 ILE B 2 16.222 9.142 -0.636 1.00 63.45 H new ATOM 0 HG21 ILE B 2 18.009 6.545 1.377 1.00 11.35 H new ATOM 0 HG22 ILE B 2 16.802 5.265 1.107 1.00 11.35 H new ATOM 0 HG23 ILE B 2 17.884 5.762 -0.216 1.00 11.35 H new ATOM 0 HD11 ILE B 2 18.364 9.945 0.312 1.00 4.13 H new ATOM 0 HD12 ILE B 2 17.307 9.321 1.601 1.00 4.13 H new ATOM 0 HD13 ILE B 2 18.666 8.336 1.010 1.00 4.13 H new ATOM 373 N ALA B 3 14.331 8.344 -2.122 1.00 51.44 N ATOM 374 CA ALA B 3 13.295 9.278 -2.525 1.00 4.33 C ATOM 375 C ALA B 3 12.094 8.500 -3.068 1.00 35.41 C ATOM 376 O ALA B 3 10.961 8.972 -2.999 1.00 2.33 O ATOM 377 CB ALA B 3 13.863 10.261 -3.552 1.00 43.02 C ATOM 0 H ALA B 3 15.188 8.395 -2.672 1.00 51.44 H new ATOM 0 HA ALA B 3 12.952 9.860 -1.670 1.00 4.33 H new ATOM 0 HB1 ALA B 3 13.085 10.962 -3.854 1.00 43.02 H new ATOM 0 HB2 ALA B 3 14.694 10.810 -3.109 1.00 43.02 H new ATOM 0 HB3 ALA B 3 14.215 9.712 -4.425 1.00 43.02 H new ATOM 383 N ALA B 4 12.385 7.319 -3.595 1.00 61.21 N ATOM 384 CA ALA B 4 11.343 6.470 -4.148 1.00 64.02 C ATOM 385 C ALA B 4 10.316 6.154 -3.059 1.00 44.20 C ATOM 386 O ALA B 4 9.122 6.391 -3.239 1.00 74.15 O ATOM 387 CB ALA B 4 11.974 5.207 -4.739 1.00 65.54 C ATOM 0 H ALA B 4 13.326 6.931 -3.651 1.00 61.21 H new ATOM 0 HA ALA B 4 10.819 6.982 -4.955 1.00 64.02 H new ATOM 0 HB1 ALA B 4 11.193 4.570 -5.154 1.00 65.54 H new ATOM 0 HB2 ALA B 4 12.673 5.484 -5.528 1.00 65.54 H new ATOM 0 HB3 ALA B 4 12.506 4.666 -3.957 1.00 65.54 H new ATOM 393 N LEU B 5 10.818 5.625 -1.953 1.00 21.33 N ATOM 394 CA LEU B 5 9.960 5.274 -0.834 1.00 3.34 C ATOM 395 C LEU B 5 9.108 6.486 -0.451 1.00 13.03 C ATOM 396 O LEU B 5 7.929 6.344 -0.131 1.00 25.25 O ATOM 397 CB LEU B 5 10.789 4.714 0.323 1.00 45.01 C ATOM 398 CG LEU B 5 11.109 5.694 1.453 1.00 65.22 C ATOM 399 CD1 LEU B 5 9.879 5.945 2.327 1.00 11.03 C ATOM 400 CD2 LEU B 5 12.306 5.210 2.275 1.00 4.34 C ATOM 0 H LEU B 5 11.809 5.431 -1.808 1.00 21.33 H new ATOM 0 HA LEU B 5 9.272 4.477 -1.117 1.00 3.34 H new ATOM 0 HB2 LEU B 5 10.257 3.863 0.747 1.00 45.01 H new ATOM 0 HB3 LEU B 5 11.728 4.334 -0.079 1.00 45.01 H new ATOM 0 HG LEU B 5 11.388 6.649 1.008 1.00 65.22 H new ATOM 0 HD11 LEU B 5 10.135 6.645 3.122 1.00 11.03 H new ATOM 0 HD12 LEU B 5 9.079 6.365 1.717 1.00 11.03 H new ATOM 0 HD13 LEU B 5 9.546 5.004 2.765 1.00 11.03 H new ATOM 0 HD21 LEU B 5 12.513 5.924 3.072 1.00 4.34 H new ATOM 0 HD22 LEU B 5 12.079 4.237 2.710 1.00 4.34 H new ATOM 0 HD23 LEU B 5 13.180 5.124 1.629 1.00 4.34 H new ATOM 412 N LYS B 6 9.738 7.650 -0.497 1.00 1.44 N ATOM 413 CA LYS B 6 9.054 8.886 -0.159 1.00 22.34 C ATOM 414 C LYS B 6 7.873 9.088 -1.112 1.00 33.33 C ATOM 415 O LYS B 6 6.796 9.508 -0.691 1.00 14.24 O ATOM 416 CB LYS B 6 10.037 10.057 -0.143 1.00 51.02 C ATOM 417 CG LYS B 6 10.502 10.364 1.283 1.00 32.15 C ATOM 418 CD LYS B 6 11.851 9.704 1.574 1.00 11.22 C ATOM 419 CE LYS B 6 12.214 9.826 3.055 1.00 23.43 C ATOM 420 NZ LYS B 6 12.523 8.496 3.624 1.00 63.40 N ATOM 0 H LYS B 6 10.716 7.763 -0.764 1.00 1.44 H new ATOM 0 HA LYS B 6 8.645 8.830 0.850 1.00 22.34 H new ATOM 0 HB2 LYS B 6 10.899 9.821 -0.767 1.00 51.02 H new ATOM 0 HB3 LYS B 6 9.564 10.940 -0.573 1.00 51.02 H new ATOM 0 HG2 LYS B 6 10.584 11.442 1.418 1.00 32.15 H new ATOM 0 HG3 LYS B 6 9.758 10.009 1.996 1.00 32.15 H new ATOM 0 HD2 LYS B 6 11.814 8.652 1.291 1.00 11.22 H new ATOM 0 HD3 LYS B 6 12.626 10.170 0.966 1.00 11.22 H new ATOM 0 HE2 LYS B 6 13.073 10.487 3.172 1.00 23.43 H new ATOM 0 HE3 LYS B 6 11.387 10.279 3.602 1.00 23.43 H new ATOM 0 HZ1 LYS B 6 13.050 8.613 4.513 1.00 63.40 H new ATOM 0 HZ2 LYS B 6 11.637 7.984 3.812 1.00 63.40 H new ATOM 0 HZ3 LYS B 6 13.099 7.955 2.948 1.00 63.40 H new ATOM 434 N GLU B 7 8.117 8.779 -2.377 1.00 25.24 N ATOM 435 CA GLU B 7 7.087 8.920 -3.393 1.00 65.23 C ATOM 436 C GLU B 7 6.027 7.829 -3.231 1.00 52.23 C ATOM 437 O GLU B 7 4.851 8.057 -3.506 1.00 30.25 O ATOM 438 CB GLU B 7 7.695 8.891 -4.797 1.00 31.22 C ATOM 439 CG GLU B 7 7.138 10.025 -5.660 1.00 34.41 C ATOM 440 CD GLU B 7 8.189 10.527 -6.651 1.00 23.01 C ATOM 441 OE1 GLU B 7 9.184 11.114 -6.174 1.00 3.52 O ATOM 442 OE2 GLU B 7 7.974 10.312 -7.863 1.00 51.42 O ATOM 0 H GLU B 7 9.012 8.432 -2.722 1.00 25.24 H new ATOM 0 HA GLU B 7 6.605 9.889 -3.261 1.00 65.23 H new ATOM 0 HB2 GLU B 7 8.779 8.980 -4.729 1.00 31.22 H new ATOM 0 HB3 GLU B 7 7.483 7.932 -5.269 1.00 31.22 H new ATOM 0 HG2 GLU B 7 6.259 9.676 -6.202 1.00 34.41 H new ATOM 0 HG3 GLU B 7 6.813 10.847 -5.022 1.00 34.41 H new ATOM 449 N LYS B 8 6.483 6.668 -2.785 1.00 15.13 N ATOM 450 CA LYS B 8 5.590 5.540 -2.584 1.00 23.23 C ATOM 451 C LYS B 8 4.554 5.900 -1.516 1.00 51.34 C ATOM 452 O LYS B 8 3.352 5.782 -1.746 1.00 4.42 O ATOM 453 CB LYS B 8 6.387 4.274 -2.265 1.00 13.40 C ATOM 454 CG LYS B 8 7.398 3.971 -3.372 1.00 55.42 C ATOM 455 CD LYS B 8 7.191 2.562 -3.934 1.00 53.23 C ATOM 456 CE LYS B 8 6.571 2.615 -5.331 1.00 51.52 C ATOM 457 NZ LYS B 8 5.294 1.866 -5.361 1.00 62.35 N ATOM 0 H LYS B 8 7.460 6.484 -2.557 1.00 15.13 H new ATOM 0 HA LYS B 8 5.042 5.320 -3.500 1.00 23.23 H new ATOM 0 HB2 LYS B 8 6.908 4.397 -1.315 1.00 13.40 H new ATOM 0 HB3 LYS B 8 5.706 3.431 -2.148 1.00 13.40 H new ATOM 0 HG2 LYS B 8 7.297 4.704 -4.172 1.00 55.42 H new ATOM 0 HG3 LYS B 8 8.411 4.065 -2.980 1.00 55.42 H new ATOM 0 HD2 LYS B 8 8.147 2.039 -3.976 1.00 53.23 H new ATOM 0 HD3 LYS B 8 6.545 1.992 -3.267 1.00 53.23 H new ATOM 0 HE2 LYS B 8 6.398 3.652 -5.619 1.00 51.52 H new ATOM 0 HE3 LYS B 8 7.264 2.193 -6.059 1.00 51.52 H new ATOM 0 HZ1 LYS B 8 4.887 1.912 -6.317 1.00 62.35 H new ATOM 0 HZ2 LYS B 8 5.468 0.873 -5.107 1.00 62.35 H new ATOM 0 HZ3 LYS B 8 4.629 2.286 -4.681 1.00 62.35 H new ATOM 471 N ILE B 9 5.060 6.331 -0.370 1.00 45.34 N ATOM 472 CA ILE B 9 4.195 6.710 0.735 1.00 70.12 C ATOM 473 C ILE B 9 3.294 7.867 0.298 1.00 31.32 C ATOM 474 O ILE B 9 2.157 7.980 0.756 1.00 52.12 O ATOM 475 CB ILE B 9 5.023 7.014 1.984 1.00 34.32 C ATOM 476 CG1 ILE B 9 5.987 8.175 1.734 1.00 63.31 C ATOM 477 CG2 ILE B 9 5.751 5.761 2.478 1.00 43.21 C ATOM 478 CD1 ILE B 9 6.538 8.724 3.053 1.00 3.54 C ATOM 0 H ILE B 9 6.058 6.426 -0.182 1.00 45.34 H new ATOM 0 HA ILE B 9 3.541 5.882 1.008 1.00 70.12 H new ATOM 0 HB ILE B 9 4.343 7.325 2.777 1.00 34.32 H new ATOM 0 HG12 ILE B 9 6.810 7.839 1.103 1.00 63.31 H new ATOM 0 HG13 ILE B 9 5.473 8.969 1.192 1.00 63.31 H new ATOM 0 HG21 ILE B 9 6.332 6.005 3.367 1.00 43.21 H new ATOM 0 HG22 ILE B 9 5.021 4.989 2.722 1.00 43.21 H new ATOM 0 HG23 ILE B 9 6.418 5.396 1.697 1.00 43.21 H new ATOM 0 HD11 ILE B 9 7.221 9.548 2.847 1.00 3.54 H new ATOM 0 HD12 ILE B 9 5.714 9.081 3.671 1.00 3.54 H new ATOM 0 HD13 ILE B 9 7.072 7.934 3.581 1.00 3.54 H new ATOM 490 N ALA B 10 3.834 8.696 -0.582 1.00 11.13 N ATOM 491 CA ALA B 10 3.092 9.839 -1.086 1.00 70.15 C ATOM 492 C ALA B 10 1.972 9.351 -2.006 1.00 60.33 C ATOM 493 O ALA B 10 0.964 10.034 -2.179 1.00 70.02 O ATOM 494 CB ALA B 10 4.052 10.799 -1.795 1.00 35.21 C ATOM 0 H ALA B 10 4.777 8.599 -0.959 1.00 11.13 H new ATOM 0 HA ALA B 10 2.629 10.387 -0.265 1.00 70.15 H new ATOM 0 HB1 ALA B 10 3.496 11.657 -2.173 1.00 35.21 H new ATOM 0 HB2 ALA B 10 4.811 11.141 -1.091 1.00 35.21 H new ATOM 0 HB3 ALA B 10 4.534 10.284 -2.626 1.00 35.21 H new ATOM 500 N ALA B 11 2.186 8.172 -2.572 1.00 73.32 N ATOM 501 CA ALA B 11 1.207 7.584 -3.469 1.00 13.04 C ATOM 502 C ALA B 11 0.071 6.970 -2.648 1.00 71.24 C ATOM 503 O ALA B 11 -1.090 7.334 -2.819 1.00 31.53 O ATOM 504 CB ALA B 11 1.894 6.557 -4.373 1.00 43.01 C ATOM 0 H ALA B 11 3.024 7.608 -2.426 1.00 73.32 H new ATOM 0 HA ALA B 11 0.772 8.347 -4.114 1.00 13.04 H new ATOM 0 HB1 ALA B 11 1.159 6.116 -5.046 1.00 43.01 H new ATOM 0 HB2 ALA B 11 2.672 7.049 -4.957 1.00 43.01 H new ATOM 0 HB3 ALA B 11 2.341 5.774 -3.760 1.00 43.01 H new ATOM 510 N LEU B 12 0.449 6.050 -1.772 1.00 10.23 N ATOM 511 CA LEU B 12 -0.524 5.382 -0.924 1.00 60.14 C ATOM 512 C LEU B 12 -1.318 6.431 -0.143 1.00 72.44 C ATOM 513 O LEU B 12 -2.506 6.247 0.118 1.00 65.33 O ATOM 514 CB LEU B 12 0.165 4.344 -0.035 1.00 62.23 C ATOM 515 CG LEU B 12 0.674 4.850 1.317 1.00 1.05 C ATOM 516 CD1 LEU B 12 -0.492 5.205 2.243 1.00 33.43 C ATOM 517 CD2 LEU B 12 1.628 3.840 1.957 1.00 21.14 C ATOM 0 H LEU B 12 1.414 5.752 -1.631 1.00 10.23 H new ATOM 0 HA LEU B 12 -1.240 4.825 -1.529 1.00 60.14 H new ATOM 0 HB2 LEU B 12 -0.534 3.527 0.145 1.00 62.23 H new ATOM 0 HB3 LEU B 12 1.008 3.926 -0.585 1.00 62.23 H new ATOM 0 HG LEU B 12 1.241 5.765 1.148 1.00 1.05 H new ATOM 0 HD11 LEU B 12 -0.103 5.562 3.197 1.00 33.43 H new ATOM 0 HD12 LEU B 12 -1.097 5.986 1.783 1.00 33.43 H new ATOM 0 HD13 LEU B 12 -1.107 4.320 2.410 1.00 33.43 H new ATOM 0 HD21 LEU B 12 1.975 4.224 2.916 1.00 21.14 H new ATOM 0 HD22 LEU B 12 1.107 2.895 2.111 1.00 21.14 H new ATOM 0 HD23 LEU B 12 2.483 3.680 1.300 1.00 21.14 H new ATOM 529 N LYS B 13 -0.630 7.507 0.209 1.00 53.00 N ATOM 530 CA LYS B 13 -1.256 8.585 0.955 1.00 31.43 C ATOM 531 C LYS B 13 -2.305 9.267 0.075 1.00 13.33 C ATOM 532 O LYS B 13 -3.313 9.763 0.575 1.00 35.35 O ATOM 533 CB LYS B 13 -0.196 9.543 1.503 1.00 23.10 C ATOM 534 CG LYS B 13 -0.847 10.715 2.241 1.00 51.33 C ATOM 535 CD LYS B 13 -0.626 12.028 1.488 1.00 3.43 C ATOM 536 CE LYS B 13 -1.810 12.978 1.682 1.00 33.41 C ATOM 537 NZ LYS B 13 -2.026 13.793 0.466 1.00 25.33 N ATOM 0 H LYS B 13 0.355 7.655 -0.009 1.00 53.00 H new ATOM 0 HA LYS B 13 -1.778 8.191 1.827 1.00 31.43 H new ATOM 0 HB2 LYS B 13 0.469 9.007 2.180 1.00 23.10 H new ATOM 0 HB3 LYS B 13 0.418 9.919 0.684 1.00 23.10 H new ATOM 0 HG2 LYS B 13 -1.916 10.531 2.352 1.00 51.33 H new ATOM 0 HG3 LYS B 13 -0.431 10.793 3.245 1.00 51.33 H new ATOM 0 HD2 LYS B 13 0.289 12.504 1.841 1.00 3.43 H new ATOM 0 HD3 LYS B 13 -0.489 11.824 0.426 1.00 3.43 H new ATOM 0 HE2 LYS B 13 -2.710 12.406 1.908 1.00 33.41 H new ATOM 0 HE3 LYS B 13 -1.624 13.630 2.536 1.00 33.41 H new ATOM 0 HZ1 LYS B 13 -2.833 14.432 0.615 1.00 25.33 H new ATOM 0 HZ2 LYS B 13 -1.173 14.354 0.268 1.00 25.33 H new ATOM 0 HZ3 LYS B 13 -2.224 13.167 -0.341 1.00 25.33 H new ATOM 551 N GLU B 14 -2.031 9.269 -1.222 1.00 4.43 N ATOM 552 CA GLU B 14 -2.939 9.881 -2.178 1.00 23.53 C ATOM 553 C GLU B 14 -4.121 8.951 -2.458 1.00 25.34 C ATOM 554 O GLU B 14 -5.260 9.404 -2.569 1.00 43.31 O ATOM 555 CB GLU B 14 -2.210 10.245 -3.471 1.00 44.52 C ATOM 556 CG GLU B 14 -1.956 11.751 -3.553 1.00 65.34 C ATOM 557 CD GLU B 14 -0.778 12.060 -4.479 1.00 64.42 C ATOM 558 OE1 GLU B 14 -0.924 11.794 -5.691 1.00 12.50 O ATOM 559 OE2 GLU B 14 0.243 12.555 -3.953 1.00 40.23 O ATOM 0 H GLU B 14 -1.193 8.857 -1.633 1.00 4.43 H new ATOM 0 HA GLU B 14 -3.323 10.804 -1.744 1.00 23.53 H new ATOM 0 HB2 GLU B 14 -1.262 9.710 -3.521 1.00 44.52 H new ATOM 0 HB3 GLU B 14 -2.802 9.925 -4.329 1.00 44.52 H new ATOM 0 HG2 GLU B 14 -2.851 12.255 -3.917 1.00 65.34 H new ATOM 0 HG3 GLU B 14 -1.752 12.144 -2.557 1.00 65.34 H new ATOM 566 N LYS B 15 -3.811 7.667 -2.562 1.00 45.30 N ATOM 567 CA LYS B 15 -4.834 6.670 -2.828 1.00 35.20 C ATOM 568 C LYS B 15 -5.807 6.616 -1.648 1.00 51.45 C ATOM 569 O LYS B 15 -7.018 6.724 -1.832 1.00 3.23 O ATOM 570 CB LYS B 15 -4.193 5.320 -3.157 1.00 62.31 C ATOM 571 CG LYS B 15 -3.583 5.329 -4.560 1.00 44.44 C ATOM 572 CD LYS B 15 -2.179 4.720 -4.553 1.00 23.55 C ATOM 573 CE LYS B 15 -1.420 5.079 -5.831 1.00 55.42 C ATOM 574 NZ LYS B 15 -1.926 4.288 -6.974 1.00 22.04 N ATOM 0 H LYS B 15 -2.866 7.294 -2.467 1.00 45.30 H new ATOM 0 HA LYS B 15 -5.414 6.946 -3.709 1.00 35.20 H new ATOM 0 HB2 LYS B 15 -3.421 5.092 -2.422 1.00 62.31 H new ATOM 0 HB3 LYS B 15 -4.942 4.531 -3.088 1.00 62.31 H new ATOM 0 HG2 LYS B 15 -4.223 4.769 -5.242 1.00 44.44 H new ATOM 0 HG3 LYS B 15 -3.537 6.352 -4.934 1.00 44.44 H new ATOM 0 HD2 LYS B 15 -1.627 5.080 -3.685 1.00 23.55 H new ATOM 0 HD3 LYS B 15 -2.249 3.636 -4.460 1.00 23.55 H new ATOM 0 HE2 LYS B 15 -1.531 6.143 -6.040 1.00 55.42 H new ATOM 0 HE3 LYS B 15 -0.355 4.890 -5.694 1.00 55.42 H new ATOM 0 HZ1 LYS B 15 -1.400 4.544 -7.834 1.00 22.04 H new ATOM 0 HZ2 LYS B 15 -1.798 3.275 -6.779 1.00 22.04 H new ATOM 0 HZ3 LYS B 15 -2.937 4.488 -7.114 1.00 22.04 H new ATOM 588 N ILE B 16 -5.240 6.452 -0.461 1.00 52.31 N ATOM 589 CA ILE B 16 -6.042 6.384 0.748 1.00 10.10 C ATOM 590 C ILE B 16 -6.839 7.681 0.900 1.00 15.05 C ATOM 591 O ILE B 16 -7.983 7.662 1.353 1.00 12.50 O ATOM 592 CB ILE B 16 -5.163 6.057 1.957 1.00 10.12 C ATOM 593 CG1 ILE B 16 -4.219 7.217 2.277 1.00 20.53 C ATOM 594 CG2 ILE B 16 -4.406 4.743 1.744 1.00 43.05 C ATOM 595 CD1 ILE B 16 -4.910 8.256 3.164 1.00 54.34 C ATOM 0 H ILE B 16 -4.235 6.364 -0.312 1.00 52.31 H new ATOM 0 HA ILE B 16 -6.765 5.571 0.680 1.00 10.10 H new ATOM 0 HB ILE B 16 -5.810 5.920 2.824 1.00 10.12 H new ATOM 0 HG12 ILE B 16 -3.329 6.839 2.780 1.00 20.53 H new ATOM 0 HG13 ILE B 16 -3.887 7.687 1.351 1.00 20.53 H new ATOM 0 HG21 ILE B 16 -3.789 4.533 2.617 1.00 43.05 H new ATOM 0 HG22 ILE B 16 -5.119 3.931 1.600 1.00 43.05 H new ATOM 0 HG23 ILE B 16 -3.771 4.828 0.862 1.00 43.05 H new ATOM 0 HD11 ILE B 16 -4.218 9.070 3.377 1.00 54.34 H new ATOM 0 HD12 ILE B 16 -5.786 8.650 2.648 1.00 54.34 H new ATOM 0 HD13 ILE B 16 -5.219 7.788 4.099 1.00 54.34 H new ATOM 607 N ALA B 17 -6.202 8.777 0.514 1.00 22.14 N ATOM 608 CA ALA B 17 -6.838 10.081 0.602 1.00 63.11 C ATOM 609 C ALA B 17 -8.186 10.037 -0.121 1.00 62.21 C ATOM 610 O ALA B 17 -9.209 10.422 0.443 1.00 1.15 O ATOM 611 CB ALA B 17 -5.901 11.145 0.026 1.00 4.31 C ATOM 0 H ALA B 17 -5.253 8.789 0.140 1.00 22.14 H new ATOM 0 HA ALA B 17 -7.031 10.345 1.642 1.00 63.11 H new ATOM 0 HB1 ALA B 17 -6.377 12.123 0.092 1.00 4.31 H new ATOM 0 HB2 ALA B 17 -4.970 11.156 0.593 1.00 4.31 H new ATOM 0 HB3 ALA B 17 -5.687 10.915 -1.018 1.00 4.31 H new ATOM 617 N ALA B 18 -8.142 9.564 -1.358 1.00 62.52 N ATOM 618 CA ALA B 18 -9.347 9.465 -2.163 1.00 11.23 C ATOM 619 C ALA B 18 -10.470 8.855 -1.321 1.00 62.23 C ATOM 620 O ALA B 18 -11.485 9.503 -1.071 1.00 43.04 O ATOM 621 CB ALA B 18 -9.054 8.647 -3.423 1.00 33.22 C ATOM 0 H ALA B 18 -7.291 9.245 -1.822 1.00 62.52 H new ATOM 0 HA ALA B 18 -9.675 10.453 -2.484 1.00 11.23 H new ATOM 0 HB1 ALA B 18 -9.958 8.573 -4.027 1.00 33.22 H new ATOM 0 HB2 ALA B 18 -8.271 9.137 -4.001 1.00 33.22 H new ATOM 0 HB3 ALA B 18 -8.724 7.648 -3.139 1.00 33.22 H new ATOM 627 N LEU B 19 -10.250 7.616 -0.907 1.00 42.34 N ATOM 628 CA LEU B 19 -11.230 6.912 -0.098 1.00 10.21 C ATOM 629 C LEU B 19 -11.612 7.779 1.103 1.00 41.24 C ATOM 630 O LEU B 19 -12.758 7.759 1.548 1.00 61.44 O ATOM 631 CB LEU B 19 -10.712 5.524 0.285 1.00 3.11 C ATOM 632 CG LEU B 19 -11.035 5.056 1.705 1.00 3.10 C ATOM 633 CD1 LEU B 19 -12.540 4.839 1.881 1.00 52.44 C ATOM 634 CD2 LEU B 19 -10.230 3.807 2.067 1.00 31.42 C ATOM 0 H LEU B 19 -9.407 7.081 -1.117 1.00 42.34 H new ATOM 0 HA LEU B 19 -12.142 6.740 -0.670 1.00 10.21 H new ATOM 0 HB2 LEU B 19 -11.122 4.798 -0.417 1.00 3.11 H new ATOM 0 HB3 LEU B 19 -9.629 5.514 0.158 1.00 3.11 H new ATOM 0 HG LEU B 19 -10.739 5.842 2.400 1.00 3.10 H new ATOM 0 HD11 LEU B 19 -12.743 4.507 2.899 1.00 52.44 H new ATOM 0 HD12 LEU B 19 -13.067 5.774 1.693 1.00 52.44 H new ATOM 0 HD13 LEU B 19 -12.883 4.081 1.177 1.00 52.44 H new ATOM 0 HD21 LEU B 19 -10.479 3.495 3.081 1.00 31.42 H new ATOM 0 HD22 LEU B 19 -10.472 3.004 1.371 1.00 31.42 H new ATOM 0 HD23 LEU B 19 -9.165 4.031 2.007 1.00 31.42 H new ATOM 646 N LYS B 20 -10.629 8.521 1.593 1.00 73.00 N ATOM 647 CA LYS B 20 -10.848 9.394 2.733 1.00 60.55 C ATOM 648 C LYS B 20 -12.008 10.343 2.429 1.00 45.53 C ATOM 649 O LYS B 20 -12.938 10.469 3.225 1.00 41.34 O ATOM 650 CB LYS B 20 -9.551 10.110 3.116 1.00 22.31 C ATOM 651 CG LYS B 20 -9.319 10.053 4.627 1.00 64.05 C ATOM 652 CD LYS B 20 -8.803 8.678 5.053 1.00 20.34 C ATOM 653 CE LYS B 20 -9.672 8.087 6.166 1.00 15.53 C ATOM 654 NZ LYS B 20 -8.845 7.297 7.104 1.00 74.05 N ATOM 0 H LYS B 20 -9.679 8.535 1.221 1.00 73.00 H new ATOM 0 HA LYS B 20 -11.134 8.812 3.609 1.00 60.55 H new ATOM 0 HB2 LYS B 20 -8.710 9.649 2.598 1.00 22.31 H new ATOM 0 HB3 LYS B 20 -9.595 11.149 2.790 1.00 22.31 H new ATOM 0 HG2 LYS B 20 -8.601 10.820 4.917 1.00 64.05 H new ATOM 0 HG3 LYS B 20 -10.250 10.274 5.150 1.00 64.05 H new ATOM 0 HD2 LYS B 20 -8.798 8.006 4.195 1.00 20.34 H new ATOM 0 HD3 LYS B 20 -7.772 8.763 5.398 1.00 20.34 H new ATOM 0 HE2 LYS B 20 -10.178 8.888 6.704 1.00 15.53 H new ATOM 0 HE3 LYS B 20 -10.447 7.454 5.733 1.00 15.53 H new ATOM 0 HZ1 LYS B 20 -9.450 6.903 7.853 1.00 74.05 H new ATOM 0 HZ2 LYS B 20 -8.381 6.521 6.589 1.00 74.05 H new ATOM 0 HZ3 LYS B 20 -8.121 7.911 7.530 1.00 74.05 H new ATOM 668 N GLU B 21 -11.915 10.987 1.275 1.00 5.02 N ATOM 669 CA GLU B 21 -12.946 11.922 0.855 1.00 65.33 C ATOM 670 C GLU B 21 -13.438 12.742 2.050 1.00 41.44 C ATOM 671 O GLU B 21 -12.933 13.834 2.307 1.00 21.13 O ATOM 672 CB GLU B 21 -14.107 11.190 0.177 1.00 45.13 C ATOM 673 CG GLU B 21 -14.188 11.550 -1.308 1.00 74.51 C ATOM 674 CD GLU B 21 -14.834 10.417 -2.110 1.00 41.13 C ATOM 675 OE1 GLU B 21 -16.079 10.433 -2.212 1.00 4.01 O ATOM 676 OE2 GLU B 21 -14.068 9.562 -2.603 1.00 73.15 O ATOM 0 H GLU B 21 -11.142 10.880 0.618 1.00 5.02 H new ATOM 0 HA GLU B 21 -12.514 12.605 0.124 1.00 65.33 H new ATOM 0 HB2 GLU B 21 -13.977 10.113 0.288 1.00 45.13 H new ATOM 0 HB3 GLU B 21 -15.044 11.451 0.670 1.00 45.13 H new ATOM 0 HG2 GLU B 21 -14.766 12.465 -1.433 1.00 74.51 H new ATOM 0 HG3 GLU B 21 -13.188 11.749 -1.693 1.00 74.51 H new TER 683 GLU B 21