USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= -0.0189 (180deg=-0.132) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.000821 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.794 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.315 0.676 -1.462 1.00 72.11 N ATOM 2 CA GLY A 1 1.376 -0.272 -1.749 1.00 54.12 C ATOM 3 C GLY A 1 2.753 0.303 -1.488 1.00 44.40 C ATOM 4 O GLY A 1 3.085 1.384 -1.977 1.00 32.02 O ATOM 0 H1 GLY A 1 -0.607 0.235 -1.656 1.00 72.11 H new ATOM 0 H2 GLY A 1 0.361 0.956 -0.461 1.00 72.11 H new ATOM 0 H3 GLY A 1 0.430 1.517 -2.062 1.00 72.11 H new ATOM 0 HA2 GLY A 1 1.237 -1.164 -1.139 1.00 54.12 H new ATOM 0 HA3 GLY A 1 1.308 -0.585 -2.791 1.00 54.12 H new ATOM 8 N ILE A 2 3.557 -0.418 -0.715 1.00 23.44 N ATOM 9 CA ILE A 2 4.906 0.028 -0.389 1.00 63.51 C ATOM 10 C ILE A 2 5.747 0.202 -1.650 1.00 33.15 C ATOM 11 O ILE A 2 6.705 0.973 -1.668 1.00 0.24 O ATOM 12 CB ILE A 2 5.615 -0.963 0.554 1.00 74.14 C ATOM 13 CG1 ILE A 2 4.744 -1.246 1.779 1.00 12.25 C ATOM 14 CG2 ILE A 2 6.970 -0.416 0.975 1.00 64.20 C ATOM 15 CD1 ILE A 2 5.374 -2.211 2.759 1.00 3.31 C ATOM 0 H ILE A 2 3.298 -1.314 -0.302 1.00 23.44 H new ATOM 0 HA ILE A 2 4.807 0.989 0.115 1.00 63.51 H new ATOM 0 HB ILE A 2 5.774 -1.900 0.020 1.00 74.14 H new ATOM 0 HG12 ILE A 2 4.534 -0.307 2.291 1.00 12.25 H new ATOM 0 HG13 ILE A 2 3.787 -1.649 1.449 1.00 12.25 H new ATOM 0 HG21 ILE A 2 7.459 -1.127 1.641 1.00 64.20 H new ATOM 0 HG22 ILE A 2 7.590 -0.261 0.092 1.00 64.20 H new ATOM 0 HG23 ILE A 2 6.834 0.533 1.494 1.00 64.20 H new ATOM 0 HD11 ILE A 2 4.701 -2.365 3.602 1.00 3.31 H new ATOM 0 HD12 ILE A 2 5.558 -3.164 2.263 1.00 3.31 H new ATOM 0 HD13 ILE A 2 6.318 -1.800 3.118 1.00 3.31 H new ATOM 27 N GLY A 3 5.379 -0.520 -2.704 1.00 41.31 N ATOM 28 CA GLY A 3 6.108 -0.429 -3.956 1.00 24.45 C ATOM 29 C GLY A 3 6.172 0.988 -4.489 1.00 14.23 C ATOM 30 O GLY A 3 7.003 1.303 -5.341 1.00 34.12 O ATOM 0 H GLY A 3 4.590 -1.166 -2.713 1.00 41.31 H new ATOM 0 HA2 GLY A 3 7.121 -0.805 -3.811 1.00 24.45 H new ATOM 0 HA3 GLY A 3 5.632 -1.071 -4.697 1.00 24.45 H new ATOM 34 N LYS A 4 5.290 1.847 -3.988 1.00 31.21 N ATOM 35 CA LYS A 4 5.247 3.239 -4.419 1.00 4.24 C ATOM 36 C LYS A 4 6.309 4.064 -3.698 1.00 40.22 C ATOM 37 O LYS A 4 6.902 4.973 -4.279 1.00 21.41 O ATOM 38 CB LYS A 4 3.861 3.833 -4.158 1.00 62.00 C ATOM 39 CG LYS A 4 3.598 4.145 -2.695 1.00 23.11 C ATOM 40 CD LYS A 4 2.115 4.082 -2.369 1.00 45.51 C ATOM 41 CE LYS A 4 1.870 4.176 -0.871 1.00 55.41 C ATOM 42 NZ LYS A 4 1.382 5.526 -0.473 1.00 34.23 N ATOM 0 H LYS A 4 4.595 1.603 -3.283 1.00 31.21 H new ATOM 0 HA LYS A 4 5.452 3.269 -5.489 1.00 4.24 H new ATOM 0 HB2 LYS A 4 3.751 4.747 -4.741 1.00 62.00 H new ATOM 0 HB3 LYS A 4 3.103 3.135 -4.514 1.00 62.00 H new ATOM 0 HG2 LYS A 4 4.140 3.437 -2.068 1.00 23.11 H new ATOM 0 HG3 LYS A 4 3.981 5.138 -2.459 1.00 23.11 H new ATOM 0 HD2 LYS A 4 1.595 4.895 -2.876 1.00 45.51 H new ATOM 0 HD3 LYS A 4 1.697 3.150 -2.750 1.00 45.51 H new ATOM 0 HE2 LYS A 4 1.139 3.424 -0.574 1.00 55.41 H new ATOM 0 HE3 LYS A 4 2.793 3.951 -0.337 1.00 55.41 H new ATOM 0 HZ1 LYS A 4 1.227 5.550 0.555 1.00 34.23 H new ATOM 0 HZ2 LYS A 4 2.090 6.242 -0.733 1.00 34.23 H new ATOM 0 HZ3 LYS A 4 0.488 5.730 -0.963 1.00 34.23 H new ATOM 56 N ALA A 5 6.544 3.741 -2.431 1.00 23.51 N ATOM 57 CA ALA A 5 7.537 4.449 -1.633 1.00 50.50 C ATOM 58 C ALA A 5 8.943 3.936 -1.923 1.00 61.40 C ATOM 59 O ALA A 5 9.895 4.713 -2.004 1.00 40.20 O ATOM 60 CB ALA A 5 7.218 4.313 -0.151 1.00 43.45 C ATOM 0 H ALA A 5 6.060 2.993 -1.935 1.00 23.51 H new ATOM 0 HA ALA A 5 7.501 5.504 -1.906 1.00 50.50 H new ATOM 0 HB1 ALA A 5 7.968 4.847 0.433 1.00 43.45 H new ATOM 0 HB2 ALA A 5 6.234 4.736 0.050 1.00 43.45 H new ATOM 0 HB3 ALA A 5 7.224 3.259 0.127 1.00 43.45 H new ATOM 66 N LEU A 6 9.068 2.622 -2.078 1.00 14.22 N ATOM 67 CA LEU A 6 10.359 2.004 -2.358 1.00 72.24 C ATOM 68 C LEU A 6 10.847 2.372 -3.756 1.00 33.11 C ATOM 69 O LEU A 6 12.049 2.402 -4.018 1.00 3.02 O ATOM 70 CB LEU A 6 10.258 0.483 -2.225 1.00 50.30 C ATOM 71 CG LEU A 6 11.447 -0.317 -2.756 1.00 64.43 C ATOM 72 CD1 LEU A 6 11.635 -1.593 -1.950 1.00 75.55 C ATOM 73 CD2 LEU A 6 11.258 -0.639 -4.232 1.00 34.05 C ATOM 0 H LEU A 6 8.291 1.964 -2.014 1.00 14.22 H new ATOM 0 HA LEU A 6 11.079 2.379 -1.631 1.00 72.24 H new ATOM 0 HB2 LEU A 6 10.123 0.239 -1.171 1.00 50.30 H new ATOM 0 HB3 LEU A 6 9.360 0.151 -2.747 1.00 50.30 H new ATOM 0 HG LEU A 6 12.345 0.291 -2.650 1.00 64.43 H new ATOM 0 HD11 LEU A 6 12.486 -2.149 -2.343 1.00 75.55 H new ATOM 0 HD12 LEU A 6 11.818 -1.340 -0.906 1.00 75.55 H new ATOM 0 HD13 LEU A 6 10.736 -2.205 -2.023 1.00 75.55 H new ATOM 0 HD21 LEU A 6 12.114 -1.209 -4.593 1.00 34.05 H new ATOM 0 HD22 LEU A 6 10.350 -1.227 -4.363 1.00 34.05 H new ATOM 0 HD23 LEU A 6 11.175 0.288 -4.799 1.00 34.05 H new ATOM 85 N LYS A 7 9.905 2.654 -4.650 1.00 64.54 N ATOM 86 CA LYS A 7 10.238 3.024 -6.021 1.00 32.40 C ATOM 87 C LYS A 7 10.869 4.411 -6.072 1.00 52.40 C ATOM 88 O LYS A 7 11.818 4.646 -6.821 1.00 14.44 O ATOM 89 CB LYS A 7 8.985 2.989 -6.899 1.00 33.13 C ATOM 90 CG LYS A 7 9.227 3.454 -8.324 1.00 2.40 C ATOM 91 CD LYS A 7 7.969 3.344 -9.168 1.00 52.43 C ATOM 92 CE LYS A 7 6.925 4.368 -8.749 1.00 32.13 C ATOM 93 NZ LYS A 7 6.856 5.512 -9.700 1.00 33.32 N ATOM 0 H LYS A 7 8.905 2.633 -4.450 1.00 64.54 H new ATOM 0 HA LYS A 7 10.960 2.302 -6.401 1.00 32.40 H new ATOM 0 HB2 LYS A 7 8.594 1.972 -6.919 1.00 33.13 H new ATOM 0 HB3 LYS A 7 8.217 3.616 -6.447 1.00 33.13 H new ATOM 0 HG2 LYS A 7 9.572 4.488 -8.317 1.00 2.40 H new ATOM 0 HG3 LYS A 7 10.021 2.857 -8.773 1.00 2.40 H new ATOM 0 HD2 LYS A 7 8.221 3.489 -10.219 1.00 52.43 H new ATOM 0 HD3 LYS A 7 7.554 2.341 -9.075 1.00 52.43 H new ATOM 0 HE2 LYS A 7 5.949 3.887 -8.688 1.00 32.13 H new ATOM 0 HE3 LYS A 7 7.160 4.739 -7.751 1.00 32.13 H new ATOM 0 HZ1 LYS A 7 6.133 6.187 -9.379 1.00 33.32 H new ATOM 0 HZ2 LYS A 7 7.780 5.987 -9.739 1.00 33.32 H new ATOM 0 HZ3 LYS A 7 6.606 5.162 -10.647 1.00 33.32 H new ATOM 107 N LYS A 8 10.337 5.328 -5.270 1.00 60.13 N ATOM 108 CA LYS A 8 10.849 6.692 -5.221 1.00 42.24 C ATOM 109 C LYS A 8 12.100 6.773 -4.353 1.00 24.24 C ATOM 110 O LYS A 8 12.900 7.699 -4.484 1.00 63.45 O ATOM 111 CB LYS A 8 9.778 7.642 -4.681 1.00 30.03 C ATOM 112 CG LYS A 8 9.761 7.740 -3.165 1.00 43.41 C ATOM 113 CD LYS A 8 8.348 7.907 -2.633 1.00 31.24 C ATOM 114 CE LYS A 8 8.313 7.836 -1.114 1.00 13.23 C ATOM 115 NZ LYS A 8 8.706 9.129 -0.489 1.00 3.40 N ATOM 0 H LYS A 8 9.551 5.150 -4.645 1.00 60.13 H new ATOM 0 HA LYS A 8 11.112 6.991 -6.236 1.00 42.24 H new ATOM 0 HB2 LYS A 8 9.941 8.635 -5.099 1.00 30.03 H new ATOM 0 HB3 LYS A 8 8.800 7.307 -5.026 1.00 30.03 H new ATOM 0 HG2 LYS A 8 10.208 6.843 -2.736 1.00 43.41 H new ATOM 0 HG3 LYS A 8 10.373 8.584 -2.847 1.00 43.41 H new ATOM 0 HD2 LYS A 8 7.944 8.864 -2.963 1.00 31.24 H new ATOM 0 HD3 LYS A 8 7.707 7.130 -3.050 1.00 31.24 H new ATOM 0 HE2 LYS A 8 7.310 7.564 -0.786 1.00 13.23 H new ATOM 0 HE3 LYS A 8 8.984 7.048 -0.772 1.00 13.23 H new ATOM 0 HZ1 LYS A 8 8.669 9.039 0.546 1.00 3.40 H new ATOM 0 HZ2 LYS A 8 9.673 9.376 -0.781 1.00 3.40 H new ATOM 0 HZ3 LYS A 8 8.050 9.876 -0.795 1.00 3.40 H new ATOM 129 N ALA A 9 12.263 5.796 -3.466 1.00 4.42 N ATOM 130 CA ALA A 9 13.419 5.756 -2.578 1.00 60.44 C ATOM 131 C ALA A 9 14.718 5.677 -3.372 1.00 65.35 C ATOM 132 O ALA A 9 15.786 6.033 -2.873 1.00 61.13 O ATOM 133 CB ALA A 9 13.309 4.576 -1.623 1.00 45.42 C ATOM 0 H ALA A 9 11.610 5.022 -3.343 1.00 4.42 H new ATOM 0 HA ALA A 9 13.434 6.679 -1.998 1.00 60.44 H new ATOM 0 HB1 ALA A 9 14.178 4.558 -0.966 1.00 45.42 H new ATOM 0 HB2 ALA A 9 12.403 4.675 -1.024 1.00 45.42 H new ATOM 0 HB3 ALA A 9 13.266 3.649 -2.194 1.00 45.42 H new ATOM 139 N LYS A 10 14.622 5.207 -4.612 1.00 14.04 N ATOM 140 CA LYS A 10 15.789 5.081 -5.476 1.00 51.32 C ATOM 141 C LYS A 10 16.545 6.403 -5.565 1.00 51.22 C ATOM 142 O LYS A 10 17.758 6.424 -5.772 1.00 64.32 O ATOM 143 CB LYS A 10 15.366 4.628 -6.875 1.00 43.15 C ATOM 144 CG LYS A 10 14.542 5.660 -7.626 1.00 64.12 C ATOM 145 CD LYS A 10 15.414 6.526 -8.520 1.00 52.03 C ATOM 146 CE LYS A 10 15.055 6.350 -9.988 1.00 31.12 C ATOM 147 NZ LYS A 10 16.180 6.735 -10.884 1.00 40.30 N ATOM 0 H LYS A 10 13.746 4.907 -5.041 1.00 14.04 H new ATOM 0 HA LYS A 10 16.452 4.332 -5.043 1.00 51.32 H new ATOM 0 HB2 LYS A 10 16.257 4.394 -7.457 1.00 43.15 H new ATOM 0 HB3 LYS A 10 14.790 3.707 -6.791 1.00 43.15 H new ATOM 0 HG2 LYS A 10 13.788 5.155 -8.230 1.00 64.12 H new ATOM 0 HG3 LYS A 10 14.010 6.291 -6.914 1.00 64.12 H new ATOM 0 HD2 LYS A 10 15.298 7.573 -8.239 1.00 52.03 H new ATOM 0 HD3 LYS A 10 16.462 6.269 -8.367 1.00 52.03 H new ATOM 0 HE2 LYS A 10 14.782 5.311 -10.173 1.00 31.12 H new ATOM 0 HE3 LYS A 10 14.180 6.956 -10.223 1.00 31.12 H new ATOM 0 HZ1 LYS A 10 15.896 6.601 -11.875 1.00 40.30 H new ATOM 0 HZ2 LYS A 10 16.424 7.734 -10.726 1.00 40.30 H new ATOM 0 HZ3 LYS A 10 17.008 6.140 -10.678 1.00 40.30 H new ATOM 161 N LYS A 11 15.821 7.506 -5.406 1.00 75.43 N ATOM 162 CA LYS A 11 16.422 8.832 -5.466 1.00 4.43 C ATOM 163 C LYS A 11 17.152 9.158 -4.166 1.00 73.31 C ATOM 164 O LYS A 11 18.163 9.859 -4.169 1.00 73.50 O ATOM 165 CB LYS A 11 15.350 9.889 -5.740 1.00 3.53 C ATOM 166 CG LYS A 11 14.465 10.183 -4.541 1.00 31.21 C ATOM 167 CD LYS A 11 14.988 11.361 -3.737 1.00 12.15 C ATOM 168 CE LYS A 11 14.718 11.185 -2.250 1.00 61.30 C ATOM 169 NZ LYS A 11 15.511 12.138 -1.426 1.00 13.45 N ATOM 0 H LYS A 11 14.816 7.507 -5.234 1.00 75.43 H new ATOM 0 HA LYS A 11 17.146 8.838 -6.281 1.00 4.43 H new ATOM 0 HB2 LYS A 11 15.835 10.812 -6.058 1.00 3.53 H new ATOM 0 HB3 LYS A 11 14.726 9.555 -6.569 1.00 3.53 H new ATOM 0 HG2 LYS A 11 13.451 10.394 -4.880 1.00 31.21 H new ATOM 0 HG3 LYS A 11 14.411 9.301 -3.903 1.00 31.21 H new ATOM 0 HD2 LYS A 11 16.060 11.469 -3.903 1.00 12.15 H new ATOM 0 HD3 LYS A 11 14.517 12.280 -4.087 1.00 12.15 H new ATOM 0 HE2 LYS A 11 13.656 11.332 -2.054 1.00 61.30 H new ATOM 0 HE3 LYS A 11 14.958 10.163 -1.956 1.00 61.30 H new ATOM 0 HZ1 LYS A 11 15.299 11.986 -0.419 1.00 13.45 H new ATOM 0 HZ2 LYS A 11 16.525 11.981 -1.594 1.00 13.45 H new ATOM 0 HZ3 LYS A 11 15.263 13.113 -1.689 1.00 13.45 H new ATOM 183 N GLY A 12 16.632 8.642 -3.056 1.00 0.31 N ATOM 184 CA GLY A 12 17.248 8.888 -1.765 1.00 53.40 C ATOM 185 C GLY A 12 18.281 7.839 -1.406 1.00 42.12 C ATOM 186 O GLY A 12 18.687 7.729 -0.249 1.00 64.00 O ATOM 0 H GLY A 12 15.796 8.059 -3.028 1.00 0.31 H new ATOM 0 HA2 GLY A 12 17.720 9.870 -1.772 1.00 53.40 H new ATOM 0 HA3 GLY A 12 16.476 8.911 -0.996 1.00 53.40 H new ATOM 190 N ILE A 13 18.706 7.066 -2.399 1.00 62.35 N ATOM 191 CA ILE A 13 19.698 6.020 -2.182 1.00 31.21 C ATOM 192 C ILE A 13 20.940 6.575 -1.492 1.00 35.51 C ATOM 193 O ILE A 13 21.485 5.954 -0.580 1.00 43.34 O ATOM 194 CB ILE A 13 20.115 5.355 -3.507 1.00 72.11 C ATOM 195 CG1 ILE A 13 21.234 4.340 -3.264 1.00 0.31 C ATOM 196 CG2 ILE A 13 20.556 6.408 -4.512 1.00 43.03 C ATOM 197 CD1 ILE A 13 22.618 4.892 -3.528 1.00 15.14 C ATOM 0 H ILE A 13 18.379 7.144 -3.362 1.00 62.35 H new ATOM 0 HA ILE A 13 19.232 5.272 -1.541 1.00 31.21 H new ATOM 0 HB ILE A 13 19.255 4.827 -3.918 1.00 72.11 H new ATOM 0 HG12 ILE A 13 21.181 3.993 -2.232 1.00 0.31 H new ATOM 0 HG13 ILE A 13 21.070 3.471 -3.902 1.00 0.31 H new ATOM 0 HG21 ILE A 13 20.848 5.923 -5.443 1.00 43.03 H new ATOM 0 HG22 ILE A 13 19.732 7.096 -4.704 1.00 43.03 H new ATOM 0 HG23 ILE A 13 21.405 6.962 -4.110 1.00 43.03 H new ATOM 0 HD11 ILE A 13 23.361 4.118 -3.335 1.00 15.14 H new ATOM 0 HD12 ILE A 13 22.689 5.213 -4.567 1.00 15.14 H new ATOM 0 HD13 ILE A 13 22.802 5.743 -2.872 1.00 15.14 H new ATOM 209 N GLY A 14 21.380 7.749 -1.933 1.00 1.24 N ATOM 210 CA GLY A 14 22.553 8.369 -1.345 1.00 43.32 C ATOM 211 C GLY A 14 22.437 8.522 0.158 1.00 20.45 C ATOM 212 O GLY A 14 23.443 8.643 0.856 1.00 23.24 O ATOM 0 H GLY A 14 20.946 8.282 -2.687 1.00 1.24 H new ATOM 0 HA2 GLY A 14 23.433 7.769 -1.579 1.00 43.32 H new ATOM 0 HA3 GLY A 14 22.706 9.349 -1.796 1.00 43.32 H new ATOM 216 N ALA A 15 21.206 8.517 0.659 1.00 52.23 N ATOM 217 CA ALA A 15 20.962 8.656 2.089 1.00 32.40 C ATOM 218 C ALA A 15 21.310 7.370 2.832 1.00 2.42 C ATOM 219 O ALA A 15 21.567 7.388 4.036 1.00 31.32 O ATOM 220 CB ALA A 15 19.511 9.037 2.342 1.00 10.45 C ATOM 0 H ALA A 15 20.362 8.418 0.095 1.00 52.23 H new ATOM 0 HA ALA A 15 21.606 9.450 2.467 1.00 32.40 H new ATOM 0 HB1 ALA A 15 19.343 9.137 3.414 1.00 10.45 H new ATOM 0 HB2 ALA A 15 19.293 9.985 1.850 1.00 10.45 H new ATOM 0 HB3 ALA A 15 18.856 8.262 1.943 1.00 10.45 H new ATOM 226 N VAL A 16 21.317 6.256 2.107 1.00 13.23 N ATOM 227 CA VAL A 16 21.634 4.962 2.698 1.00 31.42 C ATOM 228 C VAL A 16 23.090 4.904 3.145 1.00 23.50 C ATOM 229 O VAL A 16 23.490 4.001 3.881 1.00 32.45 O ATOM 230 CB VAL A 16 21.366 3.812 1.709 1.00 53.24 C ATOM 231 CG1 VAL A 16 21.524 2.466 2.398 1.00 34.34 C ATOM 232 CG2 VAL A 16 19.979 3.948 1.098 1.00 42.22 C ATOM 0 H VAL A 16 21.107 6.224 1.109 1.00 13.23 H new ATOM 0 HA VAL A 16 20.985 4.843 3.566 1.00 31.42 H new ATOM 0 HB VAL A 16 22.100 3.869 0.905 1.00 53.24 H new ATOM 0 HG11 VAL A 16 21.331 1.666 1.683 1.00 34.34 H new ATOM 0 HG12 VAL A 16 22.539 2.371 2.783 1.00 34.34 H new ATOM 0 HG13 VAL A 16 20.815 2.394 3.223 1.00 34.34 H new ATOM 0 HG21 VAL A 16 19.806 3.127 0.402 1.00 42.22 H new ATOM 0 HG22 VAL A 16 19.229 3.918 1.888 1.00 42.22 H new ATOM 0 HG23 VAL A 16 19.907 4.897 0.566 1.00 42.22 H new ATOM 242 N LEU A 17 23.880 5.872 2.696 1.00 42.44 N ATOM 243 CA LEU A 17 25.294 5.933 3.049 1.00 22.24 C ATOM 244 C LEU A 17 25.589 7.158 3.908 1.00 13.44 C ATOM 245 O LEU A 17 26.546 7.172 4.683 1.00 52.13 O ATOM 246 CB LEU A 17 26.156 5.963 1.786 1.00 74.33 C ATOM 247 CG LEU A 17 27.148 4.811 1.623 1.00 43.13 C ATOM 248 CD1 LEU A 17 27.530 4.638 0.161 1.00 51.23 C ATOM 249 CD2 LEU A 17 28.387 5.050 2.474 1.00 34.24 C ATOM 0 H LEU A 17 23.565 6.627 2.086 1.00 42.44 H new ATOM 0 HA LEU A 17 25.537 5.040 3.626 1.00 22.24 H new ATOM 0 HB2 LEU A 17 25.495 5.972 0.919 1.00 74.33 H new ATOM 0 HB3 LEU A 17 26.713 6.900 1.772 1.00 74.33 H new ATOM 0 HG LEU A 17 26.668 3.893 1.963 1.00 43.13 H new ATOM 0 HD11 LEU A 17 28.237 3.814 0.065 1.00 51.23 H new ATOM 0 HD12 LEU A 17 26.637 4.421 -0.425 1.00 51.23 H new ATOM 0 HD13 LEU A 17 27.991 5.555 -0.206 1.00 51.23 H new ATOM 0 HD21 LEU A 17 29.082 4.220 2.346 1.00 34.24 H new ATOM 0 HD22 LEU A 17 28.868 5.978 2.164 1.00 34.24 H new ATOM 0 HD23 LEU A 17 28.099 5.123 3.523 1.00 34.24 H new ATOM 261 N LYS A 18 24.758 8.186 3.768 1.00 44.20 N ATOM 262 CA LYS A 18 24.926 9.416 4.533 1.00 43.11 C ATOM 263 C LYS A 18 24.694 9.168 6.020 1.00 53.01 C ATOM 264 O LYS A 18 25.413 9.697 6.868 1.00 60.43 O ATOM 265 CB LYS A 18 23.962 10.491 4.027 1.00 14.14 C ATOM 266 CG LYS A 18 24.171 10.859 2.569 1.00 71.24 C ATOM 267 CD LYS A 18 24.912 12.178 2.427 1.00 71.33 C ATOM 268 CE LYS A 18 26.357 12.057 2.885 1.00 42.21 C ATOM 269 NZ LYS A 18 26.557 12.628 4.246 1.00 40.03 N ATOM 0 H LYS A 18 23.961 8.191 3.131 1.00 44.20 H new ATOM 0 HA LYS A 18 25.950 9.762 4.397 1.00 43.11 H new ATOM 0 HB2 LYS A 18 22.938 10.141 4.161 1.00 14.14 H new ATOM 0 HB3 LYS A 18 24.076 11.386 4.639 1.00 14.14 H new ATOM 0 HG2 LYS A 18 24.733 10.069 2.071 1.00 71.24 H new ATOM 0 HG3 LYS A 18 23.205 10.927 2.068 1.00 71.24 H new ATOM 0 HD2 LYS A 18 24.885 12.502 1.387 1.00 71.33 H new ATOM 0 HD3 LYS A 18 24.406 12.946 3.013 1.00 71.33 H new ATOM 0 HE2 LYS A 18 26.651 11.008 2.885 1.00 42.21 H new ATOM 0 HE3 LYS A 18 27.007 12.571 2.177 1.00 42.21 H new ATOM 0 HZ1 LYS A 18 27.503 13.055 4.308 1.00 40.03 H new ATOM 0 HZ2 LYS A 18 25.836 13.355 4.427 1.00 40.03 H new ATOM 0 HZ3 LYS A 18 26.472 11.872 4.955 1.00 40.03 H new ATOM 283 N VAL A 19 23.685 8.359 6.330 1.00 41.43 N ATOM 284 CA VAL A 19 23.360 8.039 7.714 1.00 14.24 C ATOM 285 C VAL A 19 24.118 6.803 8.186 1.00 41.55 C ATOM 286 O VAL A 19 24.459 6.682 9.363 1.00 32.00 O ATOM 287 CB VAL A 19 21.849 7.801 7.895 1.00 33.41 C ATOM 288 CG1 VAL A 19 21.086 9.113 7.801 1.00 13.13 C ATOM 289 CG2 VAL A 19 21.340 6.804 6.864 1.00 22.14 C ATOM 0 H VAL A 19 23.079 7.914 5.641 1.00 41.43 H new ATOM 0 HA VAL A 19 23.660 8.897 8.316 1.00 14.24 H new ATOM 0 HB VAL A 19 21.681 7.382 8.887 1.00 33.41 H new ATOM 0 HG11 VAL A 19 20.020 8.924 7.931 1.00 13.13 H new ATOM 0 HG12 VAL A 19 21.432 9.792 8.580 1.00 13.13 H new ATOM 0 HG13 VAL A 19 21.258 9.565 6.824 1.00 13.13 H new ATOM 0 HG21 VAL A 19 20.271 6.647 7.006 1.00 22.14 H new ATOM 0 HG22 VAL A 19 21.520 7.193 5.862 1.00 22.14 H new ATOM 0 HG23 VAL A 19 21.865 5.856 6.984 1.00 22.14 H new ATOM 299 N LEU A 20 24.380 5.888 7.259 1.00 3.31 N ATOM 300 CA LEU A 20 25.100 4.660 7.579 1.00 51.31 C ATOM 301 C LEU A 20 26.423 4.969 8.272 1.00 43.34 C ATOM 302 O LEU A 20 26.969 4.134 8.993 1.00 24.11 O ATOM 303 CB LEU A 20 25.354 3.849 6.307 1.00 21.12 C ATOM 304 CG LEU A 20 24.610 2.517 6.201 1.00 43.22 C ATOM 305 CD1 LEU A 20 25.014 1.780 4.933 1.00 0.14 C ATOM 306 CD2 LEU A 20 24.877 1.658 7.428 1.00 62.31 C ATOM 0 H LEU A 20 24.105 5.973 6.280 1.00 3.31 H new ATOM 0 HA LEU A 20 24.484 4.073 8.260 1.00 51.31 H new ATOM 0 HB2 LEU A 20 25.083 4.463 5.448 1.00 21.12 H new ATOM 0 HB3 LEU A 20 26.423 3.652 6.233 1.00 21.12 H new ATOM 0 HG LEU A 20 23.541 2.722 6.152 1.00 43.22 H new ATOM 0 HD11 LEU A 20 24.475 0.835 4.874 1.00 0.14 H new ATOM 0 HD12 LEU A 20 24.771 2.391 4.064 1.00 0.14 H new ATOM 0 HD13 LEU A 20 26.086 1.586 4.951 1.00 0.14 H new ATOM 0 HD21 LEU A 20 24.340 0.714 7.335 1.00 62.31 H new ATOM 0 HD22 LEU A 20 25.946 1.461 7.508 1.00 62.31 H new ATOM 0 HD23 LEU A 20 24.537 2.183 8.321 1.00 62.31 H new ATOM 318 N THR A 21 26.934 6.176 8.049 1.00 1.44 N ATOM 319 CA THR A 21 28.192 6.597 8.653 1.00 64.24 C ATOM 320 C THR A 21 28.033 6.833 10.150 1.00 34.21 C ATOM 321 O THR A 21 28.976 6.656 10.922 1.00 41.43 O ATOM 322 CB THR A 21 28.728 7.883 7.996 1.00 42.00 C ATOM 323 OG1 THR A 21 28.420 7.884 6.598 1.00 43.05 O ATOM 324 CG2 THR A 21 30.232 8.003 8.189 1.00 3.34 C ATOM 0 H THR A 21 26.496 6.879 7.454 1.00 1.44 H new ATOM 0 HA THR A 21 28.906 5.789 8.490 1.00 64.24 H new ATOM 0 HB THR A 21 28.247 8.736 8.474 1.00 42.00 H new ATOM 0 HG1 THR A 21 28.763 8.706 6.188 1.00 43.05 H new ATOM 0 HG21 THR A 21 30.588 8.919 7.717 1.00 3.34 H new ATOM 0 HG22 THR A 21 30.461 8.032 9.254 1.00 3.34 H new ATOM 0 HG23 THR A 21 30.727 7.145 7.735 1.00 3.34 H new ATOM 332 N THR A 22 26.832 7.232 10.557 1.00 54.53 N ATOM 333 CA THR A 22 26.548 7.493 11.962 1.00 2.14 C ATOM 334 C THR A 22 26.858 6.272 12.821 1.00 11.42 C ATOM 335 O THR A 22 27.124 6.393 14.016 1.00 10.43 O ATOM 336 CB THR A 22 25.076 7.895 12.174 1.00 43.25 C ATOM 337 OG1 THR A 22 24.666 8.807 11.149 1.00 53.04 O ATOM 338 CG2 THR A 22 24.881 8.538 13.539 1.00 64.43 C ATOM 0 H THR A 22 26.040 7.381 9.932 1.00 54.53 H new ATOM 0 HA THR A 22 27.189 8.321 12.265 1.00 2.14 H new ATOM 0 HB THR A 22 24.465 6.994 12.125 1.00 43.25 H new ATOM 0 HG1 THR A 22 24.397 8.304 10.352 1.00 53.04 H new ATOM 0 HG21 THR A 22 23.834 8.813 13.665 1.00 64.43 H new ATOM 0 HG22 THR A 22 25.167 7.832 14.318 1.00 64.43 H new ATOM 0 HG23 THR A 22 25.502 9.431 13.613 1.00 64.43 H new ATOM 346 N GLY A 23 26.822 5.095 12.204 1.00 41.42 N ATOM 347 CA GLY A 23 27.102 3.869 12.928 1.00 53.13 C ATOM 348 C GLY A 23 28.288 3.117 12.358 1.00 41.11 C ATOM 349 O GLY A 23 28.802 2.188 12.982 1.00 33.32 O ATOM 0 H GLY A 23 26.604 4.969 11.216 1.00 41.42 H new ATOM 0 HA2 GLY A 23 27.294 4.105 13.975 1.00 53.13 H new ATOM 0 HA3 GLY A 23 26.222 3.226 12.902 1.00 53.13 H new ATOM 353 N LEU A 24 28.724 3.517 11.169 1.00 43.23 N ATOM 354 CA LEU A 24 29.857 2.873 10.513 1.00 43.40 C ATOM 355 C LEU A 24 31.052 3.819 10.437 1.00 32.13 C ATOM 356 O LEU A 24 31.441 4.425 11.435 1.00 22.35 O ATOM 357 CB LEU A 24 29.465 2.415 9.107 1.00 3.12 C ATOM 358 CG LEU A 24 30.258 1.237 8.540 1.00 43.33 C ATOM 359 CD1 LEU A 24 29.812 -0.066 9.183 1.00 75.43 C ATOM 360 CD2 LEU A 24 30.103 1.169 7.027 1.00 31.04 C ATOM 0 H LEU A 24 28.310 4.284 10.639 1.00 43.23 H new ATOM 0 HA LEU A 24 30.142 2.004 11.106 1.00 43.40 H new ATOM 0 HB2 LEU A 24 28.409 2.146 9.115 1.00 3.12 H new ATOM 0 HB3 LEU A 24 29.573 3.261 8.428 1.00 3.12 H new ATOM 0 HG LEU A 24 31.312 1.389 8.771 1.00 43.33 H new ATOM 0 HD11 LEU A 24 30.388 -0.893 8.767 1.00 75.43 H new ATOM 0 HD12 LEU A 24 29.976 -0.015 10.259 1.00 75.43 H new ATOM 0 HD13 LEU A 24 28.752 -0.226 8.985 1.00 75.43 H new ATOM 0 HD21 LEU A 24 30.674 0.325 6.640 1.00 31.04 H new ATOM 0 HD22 LEU A 24 29.050 1.041 6.774 1.00 31.04 H new ATOM 0 HD23 LEU A 24 30.474 2.092 6.581 1.00 31.04 H new TER 372 LEU A 24