USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 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+ 151:sc= 0.00125 (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+ -125:sc= 0.0724 (180deg=0) 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+ -117:sc= -0.0587 (180deg=-0.964) USER MOD Single : B 15 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.288) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.445 -0.381 5.966 1.00 11.00 N ATOM 2 CA GLU A 1 15.484 -1.132 5.177 1.00 43.05 C ATOM 3 C GLU A 1 14.925 -0.261 4.049 1.00 15.45 C ATOM 4 O GLU A 1 14.507 0.872 4.285 1.00 34.25 O ATOM 5 CB GLU A 1 14.358 -1.679 6.056 1.00 40.11 C ATOM 6 CG GLU A 1 14.814 -2.923 6.821 1.00 33.34 C ATOM 7 CD GLU A 1 14.438 -2.826 8.300 1.00 14.31 C ATOM 8 OE1 GLU A 1 13.260 -3.113 8.606 1.00 11.21 O ATOM 9 OE2 GLU A 1 15.336 -2.468 9.093 1.00 41.20 O ATOM 0 H1 GLU A 1 16.449 -0.740 6.942 1.00 11.00 H new ATOM 0 H2 GLU A 1 17.394 -0.490 5.554 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.182 0.625 5.968 1.00 11.00 H new ATOM 0 HA GLU A 1 15.998 -1.984 4.732 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.037 -0.912 6.761 1.00 40.11 H new ATOM 0 HB3 GLU A 1 13.495 -1.925 5.437 1.00 40.11 H new ATOM 0 HG2 GLU A 1 14.357 -3.811 6.384 1.00 33.34 H new ATOM 0 HG3 GLU A 1 15.893 -3.039 6.723 1.00 33.34 H new ATOM 16 N ILE A 2 14.937 -0.821 2.850 1.00 43.22 N ATOM 17 CA ILE A 2 14.436 -0.109 1.686 1.00 33.22 C ATOM 18 C ILE A 2 13.194 -0.825 1.151 1.00 2.44 C ATOM 19 O ILE A 2 12.232 -0.179 0.738 1.00 41.34 O ATOM 20 CB ILE A 2 15.544 0.060 0.645 1.00 24.25 C ATOM 21 CG1 ILE A 2 16.810 0.640 1.279 1.00 13.43 C ATOM 22 CG2 ILE A 2 15.060 0.901 -0.538 1.00 64.04 C ATOM 23 CD1 ILE A 2 17.942 -0.389 1.286 1.00 42.14 C ATOM 0 H ILE A 2 15.286 -1.760 2.658 1.00 43.22 H new ATOM 0 HA ILE A 2 14.129 0.901 1.959 1.00 33.22 H new ATOM 0 HB ILE A 2 15.801 -0.926 0.257 1.00 24.25 H new ATOM 0 HG12 ILE A 2 17.123 1.527 0.728 1.00 13.43 H new ATOM 0 HG13 ILE A 2 16.597 0.958 2.300 1.00 13.43 H new ATOM 0 HG21 ILE A 2 15.866 1.006 -1.264 1.00 64.04 H new ATOM 0 HG22 ILE A 2 14.209 0.410 -1.010 1.00 64.04 H new ATOM 0 HG23 ILE A 2 14.759 1.887 -0.184 1.00 64.04 H new ATOM 0 HD11 ILE A 2 18.830 0.050 1.742 1.00 42.14 H new ATOM 0 HD12 ILE A 2 17.635 -1.264 1.859 1.00 42.14 H new ATOM 0 HD13 ILE A 2 18.169 -0.687 0.262 1.00 42.14 H new ATOM 35 N ALA A 3 13.255 -2.147 1.176 1.00 72.54 N ATOM 36 CA ALA A 3 12.147 -2.957 0.699 1.00 64.30 C ATOM 37 C ALA A 3 10.929 -2.727 1.596 1.00 15.14 C ATOM 38 O ALA A 3 9.797 -2.982 1.190 1.00 14.02 O ATOM 39 CB ALA A 3 12.570 -4.427 0.655 1.00 14.54 C ATOM 0 H ALA A 3 14.055 -2.679 1.519 1.00 72.54 H new ATOM 0 HA ALA A 3 11.869 -2.668 -0.314 1.00 64.30 H new ATOM 0 HB1 ALA A 3 11.739 -5.034 0.297 1.00 14.54 H new ATOM 0 HB2 ALA A 3 13.419 -4.541 -0.019 1.00 14.54 H new ATOM 0 HB3 ALA A 3 12.854 -4.754 1.655 1.00 14.54 H new ATOM 45 N ALA A 4 11.204 -2.247 2.800 1.00 34.52 N ATOM 46 CA ALA A 4 10.145 -1.980 3.759 1.00 3.01 C ATOM 47 C ALA A 4 9.166 -0.968 3.162 1.00 41.54 C ATOM 48 O ALA A 4 7.963 -1.221 3.105 1.00 72.54 O ATOM 49 CB ALA A 4 10.758 -1.492 5.074 1.00 61.32 C ATOM 0 H ALA A 4 12.145 -2.036 3.133 1.00 34.52 H new ATOM 0 HA ALA A 4 9.586 -2.890 3.977 1.00 3.01 H new ATOM 0 HB1 ALA A 4 9.964 -1.292 5.793 1.00 61.32 H new ATOM 0 HB2 ALA A 4 11.423 -2.258 5.472 1.00 61.32 H new ATOM 0 HB3 ALA A 4 11.324 -0.578 4.894 1.00 61.32 H new ATOM 55 N LEU A 5 9.716 0.157 2.730 1.00 32.41 N ATOM 56 CA LEU A 5 8.906 1.208 2.139 1.00 64.21 C ATOM 57 C LEU A 5 8.124 0.638 0.954 1.00 3.14 C ATOM 58 O LEU A 5 6.957 0.971 0.758 1.00 12.43 O ATOM 59 CB LEU A 5 9.774 2.415 1.779 1.00 35.35 C ATOM 60 CG LEU A 5 10.714 2.917 2.877 1.00 55.42 C ATOM 61 CD1 LEU A 5 12.152 3.019 2.365 1.00 12.43 C ATOM 62 CD2 LEU A 5 10.218 4.243 3.459 1.00 70.15 C ATOM 0 H LEU A 5 10.714 0.364 2.778 1.00 32.41 H new ATOM 0 HA LEU A 5 8.174 1.574 2.858 1.00 64.21 H new ATOM 0 HB2 LEU A 5 10.373 2.159 0.905 1.00 35.35 H new ATOM 0 HB3 LEU A 5 9.118 3.235 1.487 1.00 35.35 H new ATOM 0 HG LEU A 5 10.712 2.188 3.687 1.00 55.42 H new ATOM 0 HD11 LEU A 5 12.799 3.378 3.166 1.00 12.43 H new ATOM 0 HD12 LEU A 5 12.492 2.037 2.037 1.00 12.43 H new ATOM 0 HD13 LEU A 5 12.191 3.715 1.527 1.00 12.43 H new ATOM 0 HD21 LEU A 5 10.904 4.578 4.237 1.00 70.15 H new ATOM 0 HD22 LEU A 5 10.172 4.992 2.669 1.00 70.15 H new ATOM 0 HD23 LEU A 5 9.225 4.104 3.886 1.00 70.15 H new ATOM 74 N GLU A 6 8.799 -0.213 0.195 1.00 24.10 N ATOM 75 CA GLU A 6 8.182 -0.832 -0.965 1.00 61.43 C ATOM 76 C GLU A 6 7.064 -1.780 -0.529 1.00 52.15 C ATOM 77 O GLU A 6 6.053 -1.914 -1.218 1.00 64.41 O ATOM 78 CB GLU A 6 9.222 -1.567 -1.813 1.00 2.13 C ATOM 79 CG GLU A 6 8.740 -1.727 -3.256 1.00 41.33 C ATOM 80 CD GLU A 6 8.413 -3.189 -3.566 1.00 52.43 C ATOM 81 OE1 GLU A 6 9.315 -4.029 -3.360 1.00 50.41 O ATOM 82 OE2 GLU A 6 7.266 -3.434 -4.001 1.00 53.11 O ATOM 0 H GLU A 6 9.767 -0.488 0.361 1.00 24.10 H new ATOM 0 HA GLU A 6 7.747 -0.046 -1.582 1.00 61.43 H new ATOM 0 HB2 GLU A 6 10.163 -1.016 -1.799 1.00 2.13 H new ATOM 0 HB3 GLU A 6 9.421 -2.548 -1.381 1.00 2.13 H new ATOM 0 HG2 GLU A 6 7.856 -1.111 -3.418 1.00 41.33 H new ATOM 0 HG3 GLU A 6 9.508 -1.369 -3.942 1.00 41.33 H new ATOM 89 N LYS A 7 7.280 -2.414 0.615 1.00 23.25 N ATOM 90 CA LYS A 7 6.303 -3.346 1.151 1.00 15.34 C ATOM 91 C LYS A 7 5.122 -2.563 1.728 1.00 2.23 C ATOM 92 O LYS A 7 3.988 -3.042 1.714 1.00 24.14 O ATOM 93 CB LYS A 7 6.961 -4.293 2.156 1.00 22.51 C ATOM 94 CG LYS A 7 6.032 -5.459 2.501 1.00 54.11 C ATOM 95 CD LYS A 7 6.812 -6.616 3.127 1.00 63.53 C ATOM 96 CE LYS A 7 5.974 -7.896 3.146 1.00 53.53 C ATOM 97 NZ LYS A 7 6.755 -9.019 3.711 1.00 22.13 N ATOM 0 H LYS A 7 8.118 -2.300 1.185 1.00 23.25 H new ATOM 0 HA LYS A 7 5.909 -3.982 0.359 1.00 15.34 H new ATOM 0 HB2 LYS A 7 7.894 -4.677 1.743 1.00 22.51 H new ATOM 0 HB3 LYS A 7 7.216 -3.746 3.064 1.00 22.51 H new ATOM 0 HG2 LYS A 7 5.260 -5.121 3.192 1.00 54.11 H new ATOM 0 HG3 LYS A 7 5.525 -5.803 1.600 1.00 54.11 H new ATOM 0 HD2 LYS A 7 7.730 -6.787 2.565 1.00 63.53 H new ATOM 0 HD3 LYS A 7 7.105 -6.354 4.144 1.00 63.53 H new ATOM 0 HE2 LYS A 7 5.072 -7.738 3.738 1.00 53.53 H new ATOM 0 HE3 LYS A 7 5.652 -8.142 2.134 1.00 53.53 H new ATOM 0 HZ1 LYS A 7 6.171 -9.880 3.716 1.00 22.13 H new ATOM 0 HZ2 LYS A 7 7.603 -9.179 3.130 1.00 22.13 H new ATOM 0 HZ3 LYS A 7 7.041 -8.788 4.684 1.00 22.13 H new ATOM 111 N GLU A 8 5.428 -1.372 2.223 1.00 44.14 N ATOM 112 CA GLU A 8 4.405 -0.518 2.803 1.00 2.01 C ATOM 113 C GLU A 8 3.470 0.008 1.712 1.00 23.35 C ATOM 114 O GLU A 8 2.255 -0.160 1.795 1.00 54.13 O ATOM 115 CB GLU A 8 5.034 0.635 3.588 1.00 62.22 C ATOM 116 CG GLU A 8 5.010 0.351 5.092 1.00 42.20 C ATOM 117 CD GLU A 8 5.973 1.276 5.839 1.00 55.44 C ATOM 118 OE1 GLU A 8 5.944 2.488 5.537 1.00 14.30 O ATOM 119 OE2 GLU A 8 6.716 0.749 6.696 1.00 25.51 O ATOM 0 H GLU A 8 6.369 -0.979 2.234 1.00 44.14 H new ATOM 0 HA GLU A 8 3.817 -1.113 3.502 1.00 2.01 H new ATOM 0 HB2 GLU A 8 6.062 0.786 3.259 1.00 62.22 H new ATOM 0 HB3 GLU A 8 4.494 1.559 3.380 1.00 62.22 H new ATOM 0 HG2 GLU A 8 3.999 0.487 5.475 1.00 42.20 H new ATOM 0 HG3 GLU A 8 5.283 -0.688 5.274 1.00 42.20 H new ATOM 126 N ILE A 9 4.073 0.635 0.712 1.00 1.04 N ATOM 127 CA ILE A 9 3.310 1.187 -0.394 1.00 2.01 C ATOM 128 C ILE A 9 2.540 0.062 -1.088 1.00 21.42 C ATOM 129 O ILE A 9 1.406 0.257 -1.521 1.00 65.04 O ATOM 130 CB ILE A 9 4.223 1.978 -1.333 1.00 21.13 C ATOM 131 CG1 ILE A 9 5.200 1.051 -2.058 1.00 74.21 C ATOM 132 CG2 ILE A 9 4.946 3.098 -0.580 1.00 60.43 C ATOM 133 CD1 ILE A 9 4.602 0.544 -3.372 1.00 30.32 C ATOM 0 H ILE A 9 5.081 0.773 0.645 1.00 1.04 H new ATOM 0 HA ILE A 9 2.572 1.901 -0.029 1.00 2.01 H new ATOM 0 HB ILE A 9 3.603 2.450 -2.095 1.00 21.13 H new ATOM 0 HG12 ILE A 9 6.130 1.582 -2.259 1.00 74.21 H new ATOM 0 HG13 ILE A 9 5.448 0.205 -1.417 1.00 74.21 H new ATOM 0 HG21 ILE A 9 5.588 3.645 -1.270 1.00 60.43 H new ATOM 0 HG22 ILE A 9 4.212 3.780 -0.150 1.00 60.43 H new ATOM 0 HG23 ILE A 9 5.553 2.668 0.217 1.00 60.43 H new ATOM 0 HD11 ILE A 9 5.317 -0.113 -3.868 1.00 30.32 H new ATOM 0 HD12 ILE A 9 3.685 -0.008 -3.165 1.00 30.32 H new ATOM 0 HD13 ILE A 9 4.378 1.391 -4.020 1.00 30.32 H new ATOM 145 N ALA A 10 3.189 -1.090 -1.173 1.00 1.12 N ATOM 146 CA ALA A 10 2.579 -2.247 -1.808 1.00 2.23 C ATOM 147 C ALA A 10 1.399 -2.725 -0.961 1.00 1.43 C ATOM 148 O ALA A 10 0.422 -3.252 -1.492 1.00 32.14 O ATOM 149 CB ALA A 10 3.635 -3.336 -2.005 1.00 61.54 C ATOM 0 H ALA A 10 4.130 -1.247 -0.813 1.00 1.12 H new ATOM 0 HA ALA A 10 2.192 -1.986 -2.793 1.00 2.23 H new ATOM 0 HB1 ALA A 10 3.178 -4.204 -2.481 1.00 61.54 H new ATOM 0 HB2 ALA A 10 4.437 -2.955 -2.638 1.00 61.54 H new ATOM 0 HB3 ALA A 10 4.043 -3.626 -1.037 1.00 61.54 H new ATOM 155 N ALA A 11 1.528 -2.524 0.343 1.00 60.14 N ATOM 156 CA ALA A 11 0.483 -2.929 1.268 1.00 12.44 C ATOM 157 C ALA A 11 -0.759 -2.067 1.037 1.00 70.23 C ATOM 158 O ALA A 11 -1.866 -2.589 0.907 1.00 74.21 O ATOM 159 CB ALA A 11 1.005 -2.826 2.704 1.00 2.03 C ATOM 0 H ALA A 11 2.339 -2.087 0.780 1.00 60.14 H new ATOM 0 HA ALA A 11 0.200 -3.968 1.097 1.00 12.44 H new ATOM 0 HB1 ALA A 11 0.222 -3.130 3.399 1.00 2.03 H new ATOM 0 HB2 ALA A 11 1.870 -3.479 2.824 1.00 2.03 H new ATOM 0 HB3 ALA A 11 1.296 -1.796 2.913 1.00 2.03 H new ATOM 165 N LEU A 12 -0.536 -0.762 0.991 1.00 72.24 N ATOM 166 CA LEU A 12 -1.624 0.177 0.777 1.00 74.23 C ATOM 167 C LEU A 12 -2.269 -0.099 -0.583 1.00 15.35 C ATOM 168 O LEU A 12 -3.490 -0.045 -0.717 1.00 40.35 O ATOM 169 CB LEU A 12 -1.131 1.615 0.944 1.00 55.21 C ATOM 170 CG LEU A 12 -0.942 2.096 2.385 1.00 41.51 C ATOM 171 CD1 LEU A 12 -2.246 1.978 3.177 1.00 23.22 C ATOM 172 CD2 LEU A 12 0.210 1.356 3.064 1.00 33.43 C ATOM 0 H LEU A 12 0.383 -0.332 1.098 1.00 72.24 H new ATOM 0 HA LEU A 12 -2.399 0.041 1.531 1.00 74.23 H new ATOM 0 HB2 LEU A 12 -0.180 1.715 0.421 1.00 55.21 H new ATOM 0 HB3 LEU A 12 -1.839 2.281 0.450 1.00 55.21 H new ATOM 0 HG LEU A 12 -0.674 3.152 2.360 1.00 41.51 H new ATOM 0 HD11 LEU A 12 -2.085 2.326 4.197 1.00 23.22 H new ATOM 0 HD12 LEU A 12 -3.016 2.587 2.703 1.00 23.22 H new ATOM 0 HD13 LEU A 12 -2.568 0.937 3.195 1.00 23.22 H new ATOM 0 HD21 LEU A 12 0.322 1.717 4.086 1.00 33.43 H new ATOM 0 HD22 LEU A 12 -0.002 0.287 3.078 1.00 33.43 H new ATOM 0 HD23 LEU A 12 1.133 1.535 2.513 1.00 33.43 H new ATOM 184 N GLU A 13 -1.419 -0.387 -1.558 1.00 14.30 N ATOM 185 CA GLU A 13 -1.891 -0.670 -2.902 1.00 62.10 C ATOM 186 C GLU A 13 -3.021 -1.701 -2.862 1.00 10.13 C ATOM 187 O GLU A 13 -3.910 -1.685 -3.712 1.00 3.00 O ATOM 188 CB GLU A 13 -0.745 -1.148 -3.796 1.00 33.30 C ATOM 189 CG GLU A 13 -0.973 -0.732 -5.250 1.00 12.12 C ATOM 190 CD GLU A 13 0.166 -1.224 -6.146 1.00 5.24 C ATOM 191 OE1 GLU A 13 1.259 -0.624 -6.056 1.00 51.31 O ATOM 192 OE2 GLU A 13 -0.083 -2.188 -6.902 1.00 31.20 O ATOM 0 H GLU A 13 -0.406 -0.430 -1.443 1.00 14.30 H new ATOM 0 HA GLU A 13 -2.282 0.253 -3.330 1.00 62.10 H new ATOM 0 HB2 GLU A 13 0.197 -0.732 -3.439 1.00 33.30 H new ATOM 0 HB3 GLU A 13 -0.659 -2.233 -3.734 1.00 33.30 H new ATOM 0 HG2 GLU A 13 -1.920 -1.138 -5.604 1.00 12.12 H new ATOM 0 HG3 GLU A 13 -1.048 0.354 -5.314 1.00 12.12 H new ATOM 199 N LYS A 14 -2.950 -2.571 -1.866 1.00 21.02 N ATOM 200 CA LYS A 14 -3.957 -3.607 -1.704 1.00 22.41 C ATOM 201 C LYS A 14 -5.249 -2.978 -1.178 1.00 64.22 C ATOM 202 O LYS A 14 -6.339 -3.321 -1.633 1.00 12.54 O ATOM 203 CB LYS A 14 -3.423 -4.740 -0.826 1.00 22.21 C ATOM 204 CG LYS A 14 -4.009 -6.088 -1.254 1.00 34.35 C ATOM 205 CD LYS A 14 -4.008 -7.080 -0.090 1.00 32.14 C ATOM 206 CE LYS A 14 -5.403 -7.667 0.130 1.00 55.04 C ATOM 207 NZ LYS A 14 -5.309 -9.080 0.564 1.00 23.24 N ATOM 0 H LYS A 14 -2.211 -2.580 -1.163 1.00 21.02 H new ATOM 0 HA LYS A 14 -4.192 -4.064 -2.665 1.00 22.41 H new ATOM 0 HB2 LYS A 14 -2.336 -4.775 -0.892 1.00 22.21 H new ATOM 0 HB3 LYS A 14 -3.673 -4.545 0.217 1.00 22.21 H new ATOM 0 HG2 LYS A 14 -5.028 -5.947 -1.616 1.00 34.35 H new ATOM 0 HG3 LYS A 14 -3.429 -6.494 -2.083 1.00 34.35 H new ATOM 0 HD2 LYS A 14 -3.299 -7.883 -0.292 1.00 32.14 H new ATOM 0 HD3 LYS A 14 -3.672 -6.580 0.819 1.00 32.14 H new ATOM 0 HE2 LYS A 14 -5.935 -7.084 0.882 1.00 55.04 H new ATOM 0 HE3 LYS A 14 -5.981 -7.601 -0.792 1.00 55.04 H new ATOM 0 HZ1 LYS A 14 -6.265 -9.463 0.709 1.00 23.24 H new ATOM 0 HZ2 LYS A 14 -4.820 -9.636 -0.167 1.00 23.24 H new ATOM 0 HZ3 LYS A 14 -4.776 -9.135 1.455 1.00 23.24 H new ATOM 221 N GLU A 15 -5.083 -2.070 -0.228 1.00 30.00 N ATOM 222 CA GLU A 15 -6.223 -1.391 0.364 1.00 12.15 C ATOM 223 C GLU A 15 -6.928 -0.525 -0.682 1.00 23.53 C ATOM 224 O GLU A 15 -8.130 -0.664 -0.900 1.00 60.24 O ATOM 225 CB GLU A 15 -5.795 -0.553 1.571 1.00 5.42 C ATOM 226 CG GLU A 15 -6.818 -0.660 2.703 1.00 32.02 C ATOM 227 CD GLU A 15 -7.954 0.348 2.515 1.00 24.51 C ATOM 228 OE1 GLU A 15 -8.644 0.237 1.479 1.00 42.14 O ATOM 229 OE2 GLU A 15 -8.105 1.206 3.410 1.00 41.43 O ATOM 0 H GLU A 15 -4.177 -1.789 0.146 1.00 30.00 H new ATOM 0 HA GLU A 15 -6.927 -2.145 0.717 1.00 12.15 H new ATOM 0 HB2 GLU A 15 -4.820 -0.889 1.924 1.00 5.42 H new ATOM 0 HB3 GLU A 15 -5.684 0.490 1.273 1.00 5.42 H new ATOM 0 HG2 GLU A 15 -7.226 -1.670 2.735 1.00 32.02 H new ATOM 0 HG3 GLU A 15 -6.326 -0.484 3.660 1.00 32.02 H new ATOM 236 N ILE A 16 -6.149 0.349 -1.303 1.00 21.41 N ATOM 237 CA ILE A 16 -6.684 1.237 -2.321 1.00 3.20 C ATOM 238 C ILE A 16 -7.222 0.404 -3.486 1.00 42.23 C ATOM 239 O ILE A 16 -8.196 0.790 -4.132 1.00 72.53 O ATOM 240 CB ILE A 16 -5.634 2.269 -2.737 1.00 20.22 C ATOM 241 CG1 ILE A 16 -4.410 1.589 -3.355 1.00 74.23 C ATOM 242 CG2 ILE A 16 -5.254 3.170 -1.561 1.00 52.33 C ATOM 243 CD1 ILE A 16 -4.067 2.204 -4.713 1.00 73.13 C ATOM 0 H ILE A 16 -5.152 0.461 -1.121 1.00 21.41 H new ATOM 0 HA ILE A 16 -7.522 1.810 -1.924 1.00 3.20 H new ATOM 0 HB ILE A 16 -6.070 2.908 -3.505 1.00 20.22 H new ATOM 0 HG12 ILE A 16 -3.558 1.686 -2.682 1.00 74.23 H new ATOM 0 HG13 ILE A 16 -4.603 0.523 -3.473 1.00 74.23 H new ATOM 0 HG21 ILE A 16 -4.506 3.894 -1.884 1.00 52.33 H new ATOM 0 HG22 ILE A 16 -6.139 3.697 -1.205 1.00 52.33 H new ATOM 0 HG23 ILE A 16 -4.845 2.562 -0.754 1.00 52.33 H new ATOM 0 HD11 ILE A 16 -3.194 1.702 -5.130 1.00 73.13 H new ATOM 0 HD12 ILE A 16 -4.912 2.084 -5.391 1.00 73.13 H new ATOM 0 HD13 ILE A 16 -3.850 3.265 -4.588 1.00 73.13 H new ATOM 255 N ALA A 17 -6.566 -0.723 -3.719 1.00 63.32 N ATOM 256 CA ALA A 17 -6.967 -1.614 -4.795 1.00 34.03 C ATOM 257 C ALA A 17 -8.464 -1.908 -4.676 1.00 3.30 C ATOM 258 O ALA A 17 -9.143 -2.102 -5.684 1.00 54.13 O ATOM 259 CB ALA A 17 -6.118 -2.886 -4.748 1.00 2.24 C ATOM 0 H ALA A 17 -5.759 -1.040 -3.181 1.00 63.32 H new ATOM 0 HA ALA A 17 -6.799 -1.145 -5.764 1.00 34.03 H new ATOM 0 HB1 ALA A 17 -6.419 -3.554 -5.555 1.00 2.24 H new ATOM 0 HB2 ALA A 17 -5.066 -2.626 -4.865 1.00 2.24 H new ATOM 0 HB3 ALA A 17 -6.264 -3.385 -3.790 1.00 2.24 H new ATOM 265 N ALA A 18 -8.933 -1.930 -3.438 1.00 52.24 N ATOM 266 CA ALA A 18 -10.338 -2.197 -3.175 1.00 51.00 C ATOM 267 C ALA A 18 -11.173 -0.995 -3.619 1.00 22.30 C ATOM 268 O ALA A 18 -12.215 -1.158 -4.251 1.00 64.13 O ATOM 269 CB ALA A 18 -10.527 -2.522 -1.692 1.00 62.20 C ATOM 0 H ALA A 18 -8.366 -1.768 -2.606 1.00 52.24 H new ATOM 0 HA ALA A 18 -10.677 -3.062 -3.744 1.00 51.00 H new ATOM 0 HB1 ALA A 18 -11.580 -2.722 -1.495 1.00 62.20 H new ATOM 0 HB2 ALA A 18 -9.936 -3.401 -1.434 1.00 62.20 H new ATOM 0 HB3 ALA A 18 -10.200 -1.675 -1.089 1.00 62.20 H new ATOM 275 N LEU A 19 -10.683 0.187 -3.272 1.00 74.15 N ATOM 276 CA LEU A 19 -11.371 1.416 -3.627 1.00 41.33 C ATOM 277 C LEU A 19 -11.632 1.431 -5.135 1.00 13.44 C ATOM 278 O LEU A 19 -12.745 1.722 -5.573 1.00 30.44 O ATOM 279 CB LEU A 19 -10.590 2.632 -3.124 1.00 62.43 C ATOM 280 CG LEU A 19 -10.721 3.906 -3.962 1.00 51.05 C ATOM 281 CD1 LEU A 19 -12.139 4.474 -3.878 1.00 73.51 C ATOM 282 CD2 LEU A 19 -9.666 4.937 -3.559 1.00 33.24 C ATOM 0 H LEU A 19 -9.817 0.319 -2.749 1.00 74.15 H new ATOM 0 HA LEU A 19 -12.342 1.466 -3.135 1.00 41.33 H new ATOM 0 HB2 LEU A 19 -10.916 2.854 -2.108 1.00 62.43 H new ATOM 0 HB3 LEU A 19 -9.535 2.364 -3.069 1.00 62.43 H new ATOM 0 HG LEU A 19 -10.539 3.649 -5.005 1.00 51.05 H new ATOM 0 HD11 LEU A 19 -12.205 5.379 -4.482 1.00 73.51 H new ATOM 0 HD12 LEU A 19 -12.849 3.736 -4.251 1.00 73.51 H new ATOM 0 HD13 LEU A 19 -12.375 4.712 -2.841 1.00 73.51 H new ATOM 0 HD21 LEU A 19 -9.781 5.833 -4.169 1.00 33.24 H new ATOM 0 HD22 LEU A 19 -9.793 5.196 -2.508 1.00 33.24 H new ATOM 0 HD23 LEU A 19 -8.671 4.519 -3.712 1.00 33.24 H new ATOM 294 N GLU A 20 -10.588 1.116 -5.887 1.00 15.23 N ATOM 295 CA GLU A 20 -10.689 1.091 -7.336 1.00 55.44 C ATOM 296 C GLU A 20 -11.719 0.049 -7.778 1.00 73.44 C ATOM 297 O GLU A 20 -12.666 0.370 -8.492 1.00 63.15 O ATOM 298 CB GLU A 20 -9.327 0.823 -7.977 1.00 71.12 C ATOM 299 CG GLU A 20 -9.365 1.096 -9.481 1.00 3.23 C ATOM 300 CD GLU A 20 -8.553 0.051 -10.250 1.00 12.24 C ATOM 301 OE1 GLU A 20 -9.022 -1.106 -10.303 1.00 0.32 O ATOM 302 OE2 GLU A 20 -7.480 0.433 -10.766 1.00 41.41 O ATOM 0 H GLU A 20 -9.667 0.876 -5.520 1.00 15.23 H new ATOM 0 HA GLU A 20 -11.025 2.071 -7.674 1.00 55.44 H new ATOM 0 HB2 GLU A 20 -8.571 1.453 -7.509 1.00 71.12 H new ATOM 0 HB3 GLU A 20 -9.035 -0.212 -7.799 1.00 71.12 H new ATOM 0 HG2 GLU A 20 -10.398 1.088 -9.830 1.00 3.23 H new ATOM 0 HG3 GLU A 20 -8.968 2.091 -9.684 1.00 3.23 H new ATOM 309 N LYS A 21 -11.496 -1.181 -7.334 1.00 2.42 N ATOM 310 CA LYS A 21 -12.392 -2.273 -7.675 1.00 52.43 C ATOM 311 C LYS A 21 -13.546 -2.313 -6.670 1.00 31.33 C ATOM 312 O LYS A 21 -14.709 -2.201 -7.050 1.00 44.51 O ATOM 313 CB LYS A 21 -11.618 -3.589 -7.776 1.00 12.55 C ATOM 314 CG LYS A 21 -11.290 -4.140 -6.386 1.00 12.23 C ATOM 315 CD LYS A 21 -9.992 -4.949 -6.411 1.00 31.34 C ATOM 316 CE LYS A 21 -9.867 -5.822 -5.159 1.00 24.10 C ATOM 317 NZ LYS A 21 -9.394 -7.177 -5.519 1.00 30.22 N ATOM 0 H LYS A 21 -10.708 -1.444 -6.742 1.00 2.42 H new ATOM 0 HA LYS A 21 -12.832 -2.112 -8.659 1.00 52.43 H new ATOM 0 HB2 LYS A 21 -12.206 -4.319 -8.331 1.00 12.55 H new ATOM 0 HB3 LYS A 21 -10.696 -3.431 -8.335 1.00 12.55 H new ATOM 0 HG2 LYS A 21 -11.197 -3.317 -5.677 1.00 12.23 H new ATOM 0 HG3 LYS A 21 -12.109 -4.770 -6.038 1.00 12.23 H new ATOM 0 HD2 LYS A 21 -9.968 -5.578 -7.301 1.00 31.34 H new ATOM 0 HD3 LYS A 21 -9.139 -4.273 -6.475 1.00 31.34 H new ATOM 0 HE2 LYS A 21 -9.172 -5.363 -4.456 1.00 24.10 H new ATOM 0 HE3 LYS A 21 -10.832 -5.888 -4.657 1.00 24.10 H new ATOM 0 HZ1 LYS A 21 -9.314 -7.757 -4.659 1.00 30.22 H new ATOM 0 HZ2 LYS A 21 -10.071 -7.619 -6.173 1.00 30.22 H new ATOM 0 HZ3 LYS A 21 -8.463 -7.109 -5.978 1.00 30.22 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 15.022 2.888 -5.425 1.00 14.40 N ATOM 333 CA LYS B 1 15.594 3.937 -4.598 1.00 12.10 C ATOM 334 C LYS B 1 14.704 4.157 -3.373 1.00 3.45 C ATOM 335 O LYS B 1 13.571 3.681 -3.330 1.00 22.31 O ATOM 336 CB LYS B 1 15.827 5.204 -5.424 1.00 24.40 C ATOM 337 CG LYS B 1 17.162 5.858 -5.062 1.00 63.35 C ATOM 338 CD LYS B 1 17.194 7.321 -5.506 1.00 51.30 C ATOM 339 CE LYS B 1 18.144 8.139 -4.629 1.00 70.20 C ATOM 340 NZ LYS B 1 17.452 8.600 -3.405 1.00 35.03 N ATOM 0 H1 LYS B 1 15.732 2.144 -5.582 1.00 14.40 H new ATOM 0 H2 LYS B 1 14.194 2.481 -4.946 1.00 14.40 H new ATOM 0 H3 LYS B 1 14.731 3.287 -6.340 1.00 14.40 H new ATOM 0 HA LYS B 1 16.576 3.639 -4.230 1.00 12.10 H new ATOM 0 HB2 LYS B 1 15.815 4.957 -6.486 1.00 24.40 H new ATOM 0 HB3 LYS B 1 15.014 5.909 -5.251 1.00 24.40 H new ATOM 0 HG2 LYS B 1 17.320 5.798 -3.985 1.00 63.35 H new ATOM 0 HG3 LYS B 1 17.978 5.313 -5.535 1.00 63.35 H new ATOM 0 HD2 LYS B 1 17.511 7.382 -6.547 1.00 51.30 H new ATOM 0 HD3 LYS B 1 16.190 7.743 -5.453 1.00 51.30 H new ATOM 0 HE2 LYS B 1 19.010 7.535 -4.359 1.00 70.20 H new ATOM 0 HE3 LYS B 1 18.517 8.997 -5.188 1.00 70.20 H new ATOM 0 HZ1 LYS B 1 18.111 9.154 -2.821 1.00 35.03 H new ATOM 0 HZ2 LYS B 1 16.640 9.194 -3.668 1.00 35.03 H new ATOM 0 HZ3 LYS B 1 17.118 7.777 -2.864 1.00 35.03 H new ATOM 354 N ILE B 2 15.251 4.881 -2.407 1.00 51.22 N ATOM 355 CA ILE B 2 14.521 5.171 -1.184 1.00 42.31 C ATOM 356 C ILE B 2 13.463 6.239 -1.468 1.00 24.34 C ATOM 357 O ILE B 2 12.299 6.077 -1.105 1.00 52.40 O ATOM 358 CB ILE B 2 15.487 5.547 -0.060 1.00 34.52 C ATOM 359 CG1 ILE B 2 16.647 4.551 0.023 1.00 51.33 C ATOM 360 CG2 ILE B 2 14.751 5.681 1.275 1.00 60.43 C ATOM 361 CD1 ILE B 2 17.995 5.275 0.003 1.00 51.42 C ATOM 0 H ILE B 2 16.191 5.275 -2.446 1.00 51.22 H new ATOM 0 HA ILE B 2 13.993 4.283 -0.836 1.00 42.31 H new ATOM 0 HB ILE B 2 15.915 6.522 -0.291 1.00 34.52 H new ATOM 0 HG12 ILE B 2 16.560 3.962 0.936 1.00 51.33 H new ATOM 0 HG13 ILE B 2 16.592 3.854 -0.813 1.00 51.33 H new ATOM 0 HG21 ILE B 2 15.462 5.949 2.057 1.00 60.43 H new ATOM 0 HG22 ILE B 2 13.990 6.457 1.195 1.00 60.43 H new ATOM 0 HG23 ILE B 2 14.276 4.732 1.526 1.00 60.43 H new ATOM 0 HD11 ILE B 2 18.801 4.544 0.063 1.00 51.42 H new ATOM 0 HD12 ILE B 2 18.089 5.844 -0.922 1.00 51.42 H new ATOM 0 HD13 ILE B 2 18.056 5.954 0.854 1.00 51.42 H new ATOM 373 N ALA B 3 13.906 7.308 -2.115 1.00 53.44 N ATOM 374 CA ALA B 3 13.012 8.402 -2.451 1.00 54.52 C ATOM 375 C ALA B 3 11.875 7.876 -3.329 1.00 70.44 C ATOM 376 O ALA B 3 10.780 8.435 -3.336 1.00 40.23 O ATOM 377 CB ALA B 3 13.804 9.519 -3.132 1.00 62.41 C ATOM 0 H ALA B 3 14.872 7.439 -2.415 1.00 53.44 H new ATOM 0 HA ALA B 3 12.565 8.822 -1.550 1.00 54.52 H new ATOM 0 HB1 ALA B 3 13.132 10.340 -3.384 1.00 62.41 H new ATOM 0 HB2 ALA B 3 14.580 9.879 -2.456 1.00 62.41 H new ATOM 0 HB3 ALA B 3 14.265 9.135 -4.042 1.00 62.41 H new ATOM 383 N ALA B 4 12.174 6.804 -4.049 1.00 55.03 N ATOM 384 CA ALA B 4 11.191 6.194 -4.928 1.00 54.31 C ATOM 385 C ALA B 4 9.945 5.829 -4.118 1.00 13.12 C ATOM 386 O ALA B 4 8.863 6.361 -4.364 1.00 70.12 O ATOM 387 CB ALA B 4 11.810 4.980 -5.623 1.00 35.44 C ATOM 0 H ALA B 4 13.084 6.342 -4.041 1.00 55.03 H new ATOM 0 HA ALA B 4 10.886 6.894 -5.706 1.00 54.31 H new ATOM 0 HB1 ALA B 4 11.072 4.523 -6.282 1.00 35.44 H new ATOM 0 HB2 ALA B 4 12.673 5.297 -6.209 1.00 35.44 H new ATOM 0 HB3 ALA B 4 12.127 4.254 -4.874 1.00 35.44 H new ATOM 393 N LEU B 5 10.139 4.925 -3.170 1.00 54.40 N ATOM 394 CA LEU B 5 9.044 4.483 -2.322 1.00 73.20 C ATOM 395 C LEU B 5 8.456 5.689 -1.586 1.00 64.22 C ATOM 396 O LEU B 5 7.237 5.826 -1.487 1.00 5.25 O ATOM 397 CB LEU B 5 9.506 3.360 -1.392 1.00 32.42 C ATOM 398 CG LEU B 5 9.993 2.081 -2.075 1.00 71.31 C ATOM 399 CD1 LEU B 5 9.212 1.817 -3.364 1.00 20.44 C ATOM 400 CD2 LEU B 5 11.503 2.129 -2.318 1.00 50.45 C ATOM 0 H LEU B 5 11.038 4.486 -2.970 1.00 54.40 H new ATOM 0 HA LEU B 5 8.243 4.056 -2.926 1.00 73.20 H new ATOM 0 HB2 LEU B 5 10.311 3.743 -0.765 1.00 32.42 H new ATOM 0 HB3 LEU B 5 8.681 3.102 -0.728 1.00 32.42 H new ATOM 0 HG LEU B 5 9.802 1.242 -1.406 1.00 71.31 H new ATOM 0 HD11 LEU B 5 9.578 0.902 -3.830 1.00 20.44 H new ATOM 0 HD12 LEU B 5 8.153 1.708 -3.132 1.00 20.44 H new ATOM 0 HD13 LEU B 5 9.348 2.653 -4.050 1.00 20.44 H new ATOM 0 HD21 LEU B 5 11.823 1.208 -2.805 1.00 50.45 H new ATOM 0 HD22 LEU B 5 11.742 2.979 -2.958 1.00 50.45 H new ATOM 0 HD23 LEU B 5 12.022 2.235 -1.365 1.00 50.45 H new ATOM 412 N LYS B 6 9.349 6.531 -1.088 1.00 60.34 N ATOM 413 CA LYS B 6 8.933 7.720 -0.364 1.00 52.01 C ATOM 414 C LYS B 6 7.934 8.507 -1.214 1.00 61.43 C ATOM 415 O LYS B 6 7.037 9.157 -0.681 1.00 55.25 O ATOM 416 CB LYS B 6 10.152 8.539 0.067 1.00 33.52 C ATOM 417 CG LYS B 6 10.311 8.527 1.588 1.00 32.01 C ATOM 418 CD LYS B 6 10.856 9.864 2.093 1.00 10.31 C ATOM 419 CE LYS B 6 10.186 10.270 3.408 1.00 43.13 C ATOM 420 NZ LYS B 6 10.777 9.526 4.541 1.00 73.01 N ATOM 0 H LYS B 6 10.359 6.414 -1.171 1.00 60.34 H new ATOM 0 HA LYS B 6 8.420 7.444 0.558 1.00 52.01 H new ATOM 0 HB2 LYS B 6 11.050 8.134 -0.399 1.00 33.52 H new ATOM 0 HB3 LYS B 6 10.047 9.566 -0.283 1.00 33.52 H new ATOM 0 HG2 LYS B 6 9.348 8.323 2.056 1.00 32.01 H new ATOM 0 HG3 LYS B 6 10.985 7.722 1.880 1.00 32.01 H new ATOM 0 HD2 LYS B 6 11.934 9.790 2.238 1.00 10.31 H new ATOM 0 HD3 LYS B 6 10.688 10.636 1.342 1.00 10.31 H new ATOM 0 HE2 LYS B 6 10.304 11.342 3.568 1.00 43.13 H new ATOM 0 HE3 LYS B 6 9.115 10.072 3.354 1.00 43.13 H new ATOM 0 HZ1 LYS B 6 10.311 9.813 5.426 1.00 73.01 H new ATOM 0 HZ2 LYS B 6 10.642 8.505 4.394 1.00 73.01 H new ATOM 0 HZ3 LYS B 6 11.794 9.736 4.601 1.00 73.01 H new ATOM 434 N GLU B 7 8.123 8.421 -2.523 1.00 32.32 N ATOM 435 CA GLU B 7 7.249 9.117 -3.452 1.00 41.32 C ATOM 436 C GLU B 7 5.923 8.368 -3.595 1.00 44.32 C ATOM 437 O GLU B 7 4.878 8.982 -3.809 1.00 32.03 O ATOM 438 CB GLU B 7 7.927 9.297 -4.812 1.00 55.14 C ATOM 439 CG GLU B 7 8.696 10.618 -4.871 1.00 32.21 C ATOM 440 CD GLU B 7 8.317 11.419 -6.118 1.00 55.20 C ATOM 441 OE1 GLU B 7 8.947 11.167 -7.167 1.00 23.35 O ATOM 442 OE2 GLU B 7 7.404 12.264 -5.993 1.00 24.41 O ATOM 0 H GLU B 7 8.868 7.880 -2.962 1.00 32.32 H new ATOM 0 HA GLU B 7 7.042 10.110 -3.052 1.00 41.32 H new ATOM 0 HB2 GLU B 7 8.609 8.467 -4.995 1.00 55.14 H new ATOM 0 HB3 GLU B 7 7.177 9.273 -5.602 1.00 55.14 H new ATOM 0 HG2 GLU B 7 8.484 11.206 -3.978 1.00 32.21 H new ATOM 0 HG3 GLU B 7 9.768 10.419 -4.874 1.00 32.21 H new ATOM 449 N LYS B 8 6.007 7.051 -3.473 1.00 22.34 N ATOM 450 CA LYS B 8 4.827 6.212 -3.586 1.00 64.14 C ATOM 451 C LYS B 8 3.937 6.422 -2.360 1.00 13.30 C ATOM 452 O LYS B 8 2.713 6.346 -2.456 1.00 4.52 O ATOM 453 CB LYS B 8 5.226 4.753 -3.813 1.00 64.23 C ATOM 454 CG LYS B 8 5.175 4.395 -5.300 1.00 24.21 C ATOM 455 CD LYS B 8 6.487 4.761 -5.997 1.00 4.20 C ATOM 456 CE LYS B 8 6.245 5.769 -7.124 1.00 13.15 C ATOM 457 NZ LYS B 8 7.435 5.861 -8.000 1.00 11.53 N ATOM 0 H LYS B 8 6.875 6.545 -3.297 1.00 22.34 H new ATOM 0 HA LYS B 8 4.240 6.497 -4.459 1.00 64.14 H new ATOM 0 HB2 LYS B 8 6.232 4.583 -3.429 1.00 64.23 H new ATOM 0 HB3 LYS B 8 4.557 4.098 -3.255 1.00 64.23 H new ATOM 0 HG2 LYS B 8 4.983 3.328 -5.415 1.00 24.21 H new ATOM 0 HG3 LYS B 8 4.347 4.920 -5.776 1.00 24.21 H new ATOM 0 HD2 LYS B 8 7.184 5.181 -5.272 1.00 4.20 H new ATOM 0 HD3 LYS B 8 6.952 3.862 -6.402 1.00 4.20 H new ATOM 0 HE2 LYS B 8 5.377 5.467 -7.710 1.00 13.15 H new ATOM 0 HE3 LYS B 8 6.020 6.748 -6.702 1.00 13.15 H new ATOM 0 HZ1 LYS B 8 7.255 6.549 -8.759 1.00 11.53 H new ATOM 0 HZ2 LYS B 8 8.255 6.170 -7.440 1.00 11.53 H new ATOM 0 HZ3 LYS B 8 7.632 4.929 -8.417 1.00 11.53 H new ATOM 471 N ILE B 9 4.586 6.682 -1.235 1.00 24.24 N ATOM 472 CA ILE B 9 3.870 6.904 0.009 1.00 50.04 C ATOM 473 C ILE B 9 2.972 8.134 -0.137 1.00 10.24 C ATOM 474 O ILE B 9 1.911 8.211 0.481 1.00 65.45 O ATOM 475 CB ILE B 9 4.847 6.992 1.183 1.00 51.11 C ATOM 476 CG1 ILE B 9 5.692 5.721 1.289 1.00 61.43 C ATOM 477 CG2 ILE B 9 4.111 7.300 2.488 1.00 4.24 C ATOM 478 CD1 ILE B 9 6.937 5.959 2.144 1.00 34.15 C ATOM 0 H ILE B 9 5.601 6.744 -1.159 1.00 24.24 H new ATOM 0 HA ILE B 9 3.220 6.058 0.229 1.00 50.04 H new ATOM 0 HB ILE B 9 5.531 7.820 0.996 1.00 51.11 H new ATOM 0 HG12 ILE B 9 5.096 4.919 1.724 1.00 61.43 H new ATOM 0 HG13 ILE B 9 5.988 5.393 0.293 1.00 61.43 H new ATOM 0 HG21 ILE B 9 4.829 7.357 3.306 1.00 4.24 H new ATOM 0 HG22 ILE B 9 3.590 8.253 2.396 1.00 4.24 H new ATOM 0 HG23 ILE B 9 3.389 6.510 2.694 1.00 4.24 H new ATOM 0 HD11 ILE B 9 7.519 5.039 2.203 1.00 34.15 H new ATOM 0 HD12 ILE B 9 7.543 6.744 1.693 1.00 34.15 H new ATOM 0 HD13 ILE B 9 6.637 6.263 3.147 1.00 34.15 H new ATOM 490 N ALA B 10 3.432 9.069 -0.956 1.00 21.21 N ATOM 491 CA ALA B 10 2.684 10.293 -1.191 1.00 63.35 C ATOM 492 C ALA B 10 1.438 9.973 -2.020 1.00 34.54 C ATOM 493 O ALA B 10 0.461 10.718 -1.990 1.00 62.13 O ATOM 494 CB ALA B 10 3.589 11.321 -1.872 1.00 13.40 C ATOM 0 H ALA B 10 4.313 9.004 -1.465 1.00 21.21 H new ATOM 0 HA ALA B 10 2.350 10.726 -0.248 1.00 63.35 H new ATOM 0 HB1 ALA B 10 3.028 12.239 -2.048 1.00 13.40 H new ATOM 0 HB2 ALA B 10 4.444 11.535 -1.230 1.00 13.40 H new ATOM 0 HB3 ALA B 10 3.941 10.922 -2.823 1.00 13.40 H new ATOM 500 N ALA B 11 1.515 8.863 -2.740 1.00 0.02 N ATOM 501 CA ALA B 11 0.406 8.436 -3.577 1.00 74.31 C ATOM 502 C ALA B 11 -0.608 7.675 -2.720 1.00 54.24 C ATOM 503 O ALA B 11 -1.807 7.943 -2.785 1.00 4.25 O ATOM 504 CB ALA B 11 0.937 7.593 -4.738 1.00 54.14 C ATOM 0 H ALA B 11 2.328 8.247 -2.761 1.00 0.02 H new ATOM 0 HA ALA B 11 -0.105 9.297 -4.007 1.00 74.31 H new ATOM 0 HB1 ALA B 11 0.105 7.273 -5.365 1.00 54.14 H new ATOM 0 HB2 ALA B 11 1.631 8.188 -5.332 1.00 54.14 H new ATOM 0 HB3 ALA B 11 1.453 6.717 -4.345 1.00 54.14 H new ATOM 510 N LEU B 12 -0.091 6.741 -1.936 1.00 31.20 N ATOM 511 CA LEU B 12 -0.937 5.939 -1.068 1.00 10.21 C ATOM 512 C LEU B 12 -1.660 6.856 -0.080 1.00 13.55 C ATOM 513 O LEU B 12 -2.769 6.552 0.357 1.00 33.15 O ATOM 514 CB LEU B 12 -0.120 4.834 -0.396 1.00 61.11 C ATOM 515 CG LEU B 12 0.619 5.230 0.884 1.00 74.02 C ATOM 516 CD1 LEU B 12 -0.366 5.524 2.017 1.00 53.45 C ATOM 517 CD2 LEU B 12 1.643 4.163 1.278 1.00 3.01 C ATOM 0 H LEU B 12 0.904 6.521 -1.883 1.00 31.20 H new ATOM 0 HA LEU B 12 -1.704 5.428 -1.650 1.00 10.21 H new ATOM 0 HB2 LEU B 12 -0.789 4.005 -0.164 1.00 61.11 H new ATOM 0 HB3 LEU B 12 0.611 4.462 -1.114 1.00 61.11 H new ATOM 0 HG LEU B 12 1.170 6.150 0.689 1.00 74.02 H new ATOM 0 HD11 LEU B 12 0.185 5.803 2.915 1.00 53.45 H new ATOM 0 HD12 LEU B 12 -1.022 6.344 1.725 1.00 53.45 H new ATOM 0 HD13 LEU B 12 -0.964 4.635 2.219 1.00 53.45 H new ATOM 0 HD21 LEU B 12 2.154 4.469 2.191 1.00 3.01 H new ATOM 0 HD22 LEU B 12 1.133 3.215 1.448 1.00 3.01 H new ATOM 0 HD23 LEU B 12 2.372 4.045 0.476 1.00 3.01 H new ATOM 529 N LYS B 13 -1.003 7.961 0.243 1.00 62.20 N ATOM 530 CA LYS B 13 -1.569 8.924 1.171 1.00 50.44 C ATOM 531 C LYS B 13 -2.713 9.675 0.486 1.00 1.10 C ATOM 532 O LYS B 13 -3.779 9.858 1.072 1.00 12.52 O ATOM 533 CB LYS B 13 -0.477 9.841 1.726 1.00 44.54 C ATOM 534 CG LYS B 13 -0.217 9.551 3.205 1.00 51.10 C ATOM 535 CD LYS B 13 1.178 10.025 3.619 1.00 35.04 C ATOM 536 CE LYS B 13 1.556 9.478 4.997 1.00 11.00 C ATOM 537 NZ LYS B 13 1.734 8.009 4.941 1.00 64.30 N ATOM 0 H LYS B 13 -0.084 8.210 -0.122 1.00 62.20 H new ATOM 0 HA LYS B 13 -1.994 8.414 2.036 1.00 50.44 H new ATOM 0 HB2 LYS B 13 0.443 9.703 1.157 1.00 44.54 H new ATOM 0 HB3 LYS B 13 -0.774 10.882 1.603 1.00 44.54 H new ATOM 0 HG2 LYS B 13 -0.970 10.049 3.815 1.00 51.10 H new ATOM 0 HG3 LYS B 13 -0.312 8.481 3.392 1.00 51.10 H new ATOM 0 HD2 LYS B 13 1.911 9.699 2.881 1.00 35.04 H new ATOM 0 HD3 LYS B 13 1.206 11.115 3.636 1.00 35.04 H new ATOM 0 HE2 LYS B 13 2.477 9.949 5.342 1.00 11.00 H new ATOM 0 HE3 LYS B 13 0.780 9.729 5.720 1.00 11.00 H new ATOM 0 HZ1 LYS B 13 1.027 7.550 5.551 1.00 64.30 H new ATOM 0 HZ2 LYS B 13 1.611 7.682 3.962 1.00 64.30 H new ATOM 0 HZ3 LYS B 13 2.689 7.762 5.272 1.00 64.30 H new ATOM 551 N GLU B 14 -2.453 10.088 -0.745 1.00 23.14 N ATOM 552 CA GLU B 14 -3.447 10.815 -1.517 1.00 64.13 C ATOM 553 C GLU B 14 -4.589 9.882 -1.923 1.00 64.13 C ATOM 554 O GLU B 14 -5.720 10.326 -2.116 1.00 2.01 O ATOM 555 CB GLU B 14 -2.814 11.473 -2.744 1.00 1.31 C ATOM 556 CG GLU B 14 -2.860 12.998 -2.632 1.00 22.33 C ATOM 557 CD GLU B 14 -1.604 13.536 -1.943 1.00 52.04 C ATOM 558 OE1 GLU B 14 -0.502 13.140 -2.381 1.00 41.13 O ATOM 559 OE2 GLU B 14 -1.774 14.329 -0.992 1.00 1.30 O ATOM 0 H GLU B 14 -1.568 9.933 -1.228 1.00 23.14 H new ATOM 0 HA GLU B 14 -3.857 11.608 -0.891 1.00 64.13 H new ATOM 0 HB2 GLU B 14 -1.780 11.143 -2.845 1.00 1.31 H new ATOM 0 HB3 GLU B 14 -3.340 11.155 -3.644 1.00 1.31 H new ATOM 0 HG2 GLU B 14 -2.950 13.437 -3.626 1.00 22.33 H new ATOM 0 HG3 GLU B 14 -3.744 13.298 -2.070 1.00 22.33 H new ATOM 566 N LYS B 15 -4.255 8.605 -2.041 1.00 65.13 N ATOM 567 CA LYS B 15 -5.238 7.605 -2.420 1.00 44.24 C ATOM 568 C LYS B 15 -6.144 7.306 -1.224 1.00 23.20 C ATOM 569 O LYS B 15 -7.365 7.404 -1.326 1.00 54.35 O ATOM 570 CB LYS B 15 -4.549 6.366 -2.995 1.00 45.01 C ATOM 571 CG LYS B 15 -5.063 6.055 -4.402 1.00 2.01 C ATOM 572 CD LYS B 15 -4.682 7.166 -5.383 1.00 2.45 C ATOM 573 CE LYS B 15 -5.699 7.266 -6.522 1.00 70.21 C ATOM 574 NZ LYS B 15 -5.976 5.926 -7.086 1.00 63.55 N ATOM 0 H LYS B 15 -3.316 8.240 -1.881 1.00 65.13 H new ATOM 0 HA LYS B 15 -5.878 7.984 -3.217 1.00 44.24 H new ATOM 0 HB2 LYS B 15 -3.471 6.526 -3.025 1.00 45.01 H new ATOM 0 HB3 LYS B 15 -4.726 5.511 -2.342 1.00 45.01 H new ATOM 0 HG2 LYS B 15 -4.649 5.106 -4.743 1.00 2.01 H new ATOM 0 HG3 LYS B 15 -6.147 5.940 -4.380 1.00 2.01 H new ATOM 0 HD2 LYS B 15 -4.627 8.118 -4.856 1.00 2.45 H new ATOM 0 HD3 LYS B 15 -3.691 6.970 -5.792 1.00 2.45 H new ATOM 0 HE2 LYS B 15 -6.624 7.711 -6.154 1.00 70.21 H new ATOM 0 HE3 LYS B 15 -5.317 7.924 -7.302 1.00 70.21 H new ATOM 0 HZ1 LYS B 15 -6.411 6.028 -8.025 1.00 63.55 H new ATOM 0 HZ2 LYS B 15 -5.086 5.395 -7.173 1.00 63.55 H new ATOM 0 HZ3 LYS B 15 -6.626 5.412 -6.457 1.00 63.55 H new ATOM 588 N ILE B 16 -5.509 6.949 -0.118 1.00 71.23 N ATOM 589 CA ILE B 16 -6.242 6.634 1.097 1.00 14.05 C ATOM 590 C ILE B 16 -7.117 7.829 1.483 1.00 73.42 C ATOM 591 O ILE B 16 -8.204 7.655 2.033 1.00 35.42 O ATOM 592 CB ILE B 16 -5.282 6.193 2.204 1.00 24.54 C ATOM 593 CG1 ILE B 16 -4.450 7.374 2.712 1.00 64.45 C ATOM 594 CG2 ILE B 16 -4.401 5.032 1.734 1.00 14.22 C ATOM 595 CD1 ILE B 16 -3.473 6.927 3.801 1.00 15.41 C ATOM 0 H ILE B 16 -4.495 6.871 -0.037 1.00 71.23 H new ATOM 0 HA ILE B 16 -6.909 5.789 0.930 1.00 14.05 H new ATOM 0 HB ILE B 16 -5.873 5.830 3.045 1.00 24.54 H new ATOM 0 HG12 ILE B 16 -3.898 7.818 1.883 1.00 64.45 H new ATOM 0 HG13 ILE B 16 -5.111 8.146 3.106 1.00 64.45 H new ATOM 0 HG21 ILE B 16 -3.728 4.737 2.539 1.00 14.22 H new ATOM 0 HG22 ILE B 16 -5.031 4.186 1.459 1.00 14.22 H new ATOM 0 HG23 ILE B 16 -3.817 5.346 0.869 1.00 14.22 H new ATOM 0 HD11 ILE B 16 -2.894 7.784 4.145 1.00 15.41 H new ATOM 0 HD12 ILE B 16 -4.029 6.506 4.638 1.00 15.41 H new ATOM 0 HD13 ILE B 16 -2.798 6.172 3.397 1.00 15.41 H new ATOM 607 N ALA B 17 -6.610 9.015 1.179 1.00 12.02 N ATOM 608 CA ALA B 17 -7.332 10.238 1.488 1.00 63.30 C ATOM 609 C ALA B 17 -8.607 10.298 0.644 1.00 10.12 C ATOM 610 O ALA B 17 -9.638 10.785 1.106 1.00 51.24 O ATOM 611 CB ALA B 17 -6.419 11.442 1.252 1.00 14.44 C ATOM 0 H ALA B 17 -5.709 9.155 0.722 1.00 12.02 H new ATOM 0 HA ALA B 17 -7.629 10.255 2.537 1.00 63.30 H new ATOM 0 HB1 ALA B 17 -6.960 12.360 1.484 1.00 14.44 H new ATOM 0 HB2 ALA B 17 -5.542 11.365 1.895 1.00 14.44 H new ATOM 0 HB3 ALA B 17 -6.103 11.460 0.209 1.00 14.44 H new ATOM 617 N ALA B 18 -8.495 9.798 -0.577 1.00 30.02 N ATOM 618 CA ALA B 18 -9.625 9.789 -1.489 1.00 41.43 C ATOM 619 C ALA B 18 -10.735 8.907 -0.912 1.00 23.14 C ATOM 620 O ALA B 18 -11.845 9.377 -0.673 1.00 40.13 O ATOM 621 CB ALA B 18 -9.165 9.318 -2.870 1.00 23.23 C ATOM 0 H ALA B 18 -7.638 9.396 -0.956 1.00 30.02 H new ATOM 0 HA ALA B 18 -10.030 10.794 -1.606 1.00 41.43 H new ATOM 0 HB1 ALA B 18 -10.014 9.312 -3.554 1.00 23.23 H new ATOM 0 HB2 ALA B 18 -8.399 9.995 -3.249 1.00 23.23 H new ATOM 0 HB3 ALA B 18 -8.754 8.312 -2.793 1.00 23.23 H new ATOM 627 N LEU B 19 -10.393 7.644 -0.704 1.00 45.21 N ATOM 628 CA LEU B 19 -11.346 6.692 -0.159 1.00 43.24 C ATOM 629 C LEU B 19 -11.961 7.267 1.118 1.00 52.25 C ATOM 630 O LEU B 19 -13.177 7.223 1.300 1.00 23.20 O ATOM 631 CB LEU B 19 -10.686 5.326 0.037 1.00 30.31 C ATOM 632 CG LEU B 19 -11.529 4.270 0.754 1.00 75.32 C ATOM 633 CD1 LEU B 19 -11.643 4.582 2.248 1.00 13.30 C ATOM 634 CD2 LEU B 19 -12.900 4.121 0.093 1.00 52.10 C ATOM 0 H LEU B 19 -9.470 7.258 -0.903 1.00 45.21 H new ATOM 0 HA LEU B 19 -12.164 6.527 -0.861 1.00 43.24 H new ATOM 0 HB2 LEU B 19 -10.407 4.936 -0.942 1.00 30.31 H new ATOM 0 HB3 LEU B 19 -9.763 5.468 0.599 1.00 30.31 H new ATOM 0 HG LEU B 19 -11.023 3.309 0.663 1.00 75.32 H new ATOM 0 HD11 LEU B 19 -12.247 3.816 2.735 1.00 13.30 H new ATOM 0 HD12 LEU B 19 -10.648 4.597 2.694 1.00 13.30 H new ATOM 0 HD13 LEU B 19 -12.115 5.555 2.381 1.00 13.30 H new ATOM 0 HD21 LEU B 19 -13.479 3.364 0.622 1.00 52.10 H new ATOM 0 HD22 LEU B 19 -13.428 5.074 0.131 1.00 52.10 H new ATOM 0 HD23 LEU B 19 -12.772 3.819 -0.946 1.00 52.10 H new ATOM 646 N LYS B 20 -11.093 7.791 1.970 1.00 51.30 N ATOM 647 CA LYS B 20 -11.536 8.374 3.226 1.00 2.12 C ATOM 648 C LYS B 20 -12.677 9.356 2.953 1.00 22.00 C ATOM 649 O LYS B 20 -13.734 9.274 3.576 1.00 61.40 O ATOM 650 CB LYS B 20 -10.356 8.996 3.974 1.00 22.53 C ATOM 651 CG LYS B 20 -10.521 8.841 5.486 1.00 75.34 C ATOM 652 CD LYS B 20 -9.306 8.144 6.103 1.00 74.35 C ATOM 653 CE LYS B 20 -9.700 7.363 7.358 1.00 54.23 C ATOM 654 NZ LYS B 20 -8.870 7.782 8.511 1.00 42.02 N ATOM 0 H LYS B 20 -10.085 7.824 1.816 1.00 51.30 H new ATOM 0 HA LYS B 20 -11.930 7.601 3.886 1.00 2.12 H new ATOM 0 HB2 LYS B 20 -9.428 8.521 3.656 1.00 22.53 H new ATOM 0 HB3 LYS B 20 -10.276 10.053 3.720 1.00 22.53 H new ATOM 0 HG2 LYS B 20 -10.653 9.822 5.943 1.00 75.34 H new ATOM 0 HG3 LYS B 20 -11.422 8.266 5.700 1.00 75.34 H new ATOM 0 HD2 LYS B 20 -8.862 7.467 5.374 1.00 74.35 H new ATOM 0 HD3 LYS B 20 -8.547 8.884 6.355 1.00 74.35 H new ATOM 0 HE2 LYS B 20 -10.754 7.529 7.581 1.00 54.23 H new ATOM 0 HE3 LYS B 20 -9.576 6.294 7.182 1.00 54.23 H new ATOM 0 HZ1 LYS B 20 -9.150 7.242 9.355 1.00 42.02 H new ATOM 0 HZ2 LYS B 20 -7.868 7.601 8.301 1.00 42.02 H new ATOM 0 HZ3 LYS B 20 -9.009 8.797 8.688 1.00 42.02 H new ATOM 668 N GLU B 21 -12.424 10.263 2.021 1.00 42.04 N ATOM 669 CA GLU B 21 -13.417 11.260 1.657 1.00 21.32 C ATOM 670 C GLU B 21 -14.614 10.594 0.978 1.00 41.13 C ATOM 671 O GLU B 21 -15.707 10.547 1.543 1.00 21.23 O ATOM 672 CB GLU B 21 -12.808 12.339 0.759 1.00 21.43 C ATOM 673 CG GLU B 21 -12.662 13.662 1.514 1.00 23.11 C ATOM 674 CD GLU B 21 -13.755 14.651 1.102 1.00 74.03 C ATOM 675 OE1 GLU B 21 -14.870 14.525 1.654 1.00 63.52 O ATOM 676 OE2 GLU B 21 -13.451 15.509 0.247 1.00 4.11 O ATOM 0 H GLU B 21 -11.546 10.329 1.507 1.00 42.04 H new ATOM 0 HA GLU B 21 -13.765 11.746 2.568 1.00 21.32 H new ATOM 0 HB2 GLU B 21 -11.832 12.011 0.401 1.00 21.43 H new ATOM 0 HB3 GLU B 21 -13.437 12.485 -0.119 1.00 21.43 H new ATOM 0 HG2 GLU B 21 -12.716 13.480 2.587 1.00 23.11 H new ATOM 0 HG3 GLU B 21 -11.681 14.093 1.313 1.00 23.11 H new TER 683 GLU B 21