USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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+ -129:sc= 0.0582 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -137:sc= -0.0477 (180deg=-0.376) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 70:sc= 0.817 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.029 -0.366 -0.286 1.00 33.03 N ATOM 2 CA GLY A 1 1.820 -0.453 -1.499 1.00 74.03 C ATOM 3 C GLY A 1 0.963 -0.617 -2.739 1.00 70.20 C ATOM 4 O GLY A 1 -0.228 -0.305 -2.724 1.00 40.43 O ATOM 0 H1 GLY A 1 1.322 0.469 0.260 1.00 33.03 H new ATOM 0 H2 GLY A 1 0.022 -0.282 -0.533 1.00 33.03 H new ATOM 0 H3 GLY A 1 1.175 -1.222 0.286 1.00 33.03 H new ATOM 0 HA2 GLY A 1 2.428 0.446 -1.598 1.00 74.03 H new ATOM 0 HA3 GLY A 1 2.507 -1.296 -1.422 1.00 74.03 H new ATOM 8 N ILE A 2 1.570 -1.107 -3.815 1.00 33.01 N ATOM 9 CA ILE A 2 0.854 -1.311 -5.068 1.00 62.13 C ATOM 10 C ILE A 2 -0.318 -2.268 -4.882 1.00 73.15 C ATOM 11 O ILE A 2 -1.283 -2.240 -5.645 1.00 60.24 O ATOM 12 CB ILE A 2 1.785 -1.864 -6.164 1.00 53.31 C ATOM 13 CG1 ILE A 2 2.872 -0.842 -6.503 1.00 25.42 C ATOM 14 CG2 ILE A 2 0.984 -2.225 -7.406 1.00 50.44 C ATOM 15 CD1 ILE A 2 3.897 -1.356 -7.490 1.00 1.10 C ATOM 0 H ILE A 2 2.555 -1.370 -3.844 1.00 33.01 H new ATOM 0 HA ILE A 2 0.478 -0.336 -5.379 1.00 62.13 H new ATOM 0 HB ILE A 2 2.266 -2.768 -5.790 1.00 53.31 H new ATOM 0 HG12 ILE A 2 2.403 0.053 -6.911 1.00 25.42 H new ATOM 0 HG13 ILE A 2 3.380 -0.546 -5.585 1.00 25.42 H new ATOM 0 HG21 ILE A 2 1.655 -2.614 -8.171 1.00 50.44 H new ATOM 0 HG22 ILE A 2 0.243 -2.983 -7.153 1.00 50.44 H new ATOM 0 HG23 ILE A 2 0.479 -1.336 -7.784 1.00 50.44 H new ATOM 0 HD11 ILE A 2 4.637 -0.579 -7.684 1.00 1.10 H new ATOM 0 HD12 ILE A 2 4.393 -2.234 -7.076 1.00 1.10 H new ATOM 0 HD13 ILE A 2 3.401 -1.626 -8.422 1.00 1.10 H new ATOM 27 N GLY A 3 -0.228 -3.114 -3.861 1.00 34.42 N ATOM 28 CA GLY A 3 -1.289 -4.067 -3.591 1.00 72.54 C ATOM 29 C GLY A 3 -2.656 -3.414 -3.541 1.00 32.43 C ATOM 30 O GLY A 3 -3.668 -4.051 -3.833 1.00 74.34 O ATOM 0 H GLY A 3 0.561 -3.157 -3.216 1.00 34.42 H new ATOM 0 HA2 GLY A 3 -1.286 -4.838 -4.362 1.00 72.54 H new ATOM 0 HA3 GLY A 3 -1.093 -4.565 -2.642 1.00 72.54 H new ATOM 34 N LYS A 4 -2.688 -2.140 -3.166 1.00 43.15 N ATOM 35 CA LYS A 4 -3.940 -1.399 -3.077 1.00 53.03 C ATOM 36 C LYS A 4 -4.302 -0.777 -4.423 1.00 22.55 C ATOM 37 O LYS A 4 -5.477 -0.579 -4.730 1.00 74.43 O ATOM 38 CB LYS A 4 -3.836 -0.307 -2.010 1.00 42.35 C ATOM 39 CG LYS A 4 -4.049 1.096 -2.553 1.00 74.20 C ATOM 40 CD LYS A 4 -2.793 1.634 -3.218 1.00 34.13 C ATOM 41 CE LYS A 4 -2.114 2.686 -2.355 1.00 44.44 C ATOM 42 NZ LYS A 4 -2.958 3.903 -2.196 1.00 61.32 N ATOM 0 H LYS A 4 -1.860 -1.599 -2.919 1.00 43.15 H new ATOM 0 HA LYS A 4 -4.727 -2.099 -2.797 1.00 53.03 H new ATOM 0 HB2 LYS A 4 -4.572 -0.501 -1.230 1.00 42.35 H new ATOM 0 HB3 LYS A 4 -2.853 -0.361 -1.541 1.00 42.35 H new ATOM 0 HG2 LYS A 4 -4.868 1.088 -3.273 1.00 74.20 H new ATOM 0 HG3 LYS A 4 -4.345 1.760 -1.741 1.00 74.20 H new ATOM 0 HD2 LYS A 4 -2.100 0.814 -3.407 1.00 34.13 H new ATOM 0 HD3 LYS A 4 -3.048 2.065 -4.186 1.00 34.13 H new ATOM 0 HE2 LYS A 4 -1.896 2.265 -1.374 1.00 44.44 H new ATOM 0 HE3 LYS A 4 -1.159 2.962 -2.803 1.00 44.44 H new ATOM 0 HZ1 LYS A 4 -2.366 4.752 -2.297 1.00 61.32 H new ATOM 0 HZ2 LYS A 4 -3.699 3.909 -2.926 1.00 61.32 H new ATOM 0 HZ3 LYS A 4 -3.400 3.899 -1.254 1.00 61.32 H new ATOM 56 N PHE A 5 -3.284 -0.473 -5.221 1.00 72.11 N ATOM 57 CA PHE A 5 -3.495 0.125 -6.534 1.00 52.41 C ATOM 58 C PHE A 5 -4.163 -0.866 -7.483 1.00 11.34 C ATOM 59 O PHE A 5 -5.076 -0.510 -8.229 1.00 12.22 O ATOM 60 CB PHE A 5 -2.164 0.595 -7.124 1.00 2.11 C ATOM 61 CG PHE A 5 -2.316 1.393 -8.387 1.00 50.31 C ATOM 62 CD1 PHE A 5 -3.548 1.914 -8.749 1.00 1.21 C ATOM 63 CD2 PHE A 5 -1.227 1.622 -9.213 1.00 13.20 C ATOM 64 CE1 PHE A 5 -3.691 2.649 -9.911 1.00 14.55 C ATOM 65 CE2 PHE A 5 -1.365 2.357 -10.375 1.00 44.04 C ATOM 66 CZ PHE A 5 -2.598 2.870 -10.725 1.00 53.23 C ATOM 0 H PHE A 5 -2.305 -0.631 -4.982 1.00 72.11 H new ATOM 0 HA PHE A 5 -4.154 0.984 -6.412 1.00 52.41 H new ATOM 0 HB2 PHE A 5 -1.641 1.199 -6.383 1.00 2.11 H new ATOM 0 HB3 PHE A 5 -1.538 -0.274 -7.326 1.00 2.11 H new ATOM 0 HD1 PHE A 5 -4.406 1.744 -8.116 1.00 1.21 H new ATOM 0 HD2 PHE A 5 -0.260 1.222 -8.946 1.00 13.20 H new ATOM 0 HE1 PHE A 5 -4.657 3.050 -10.182 1.00 14.55 H new ATOM 0 HE2 PHE A 5 -0.508 2.530 -11.009 1.00 44.04 H new ATOM 0 HZ PHE A 5 -2.707 3.443 -11.634 1.00 53.23 H new ATOM 76 N LEU A 6 -3.701 -2.111 -7.449 1.00 12.23 N ATOM 77 CA LEU A 6 -4.253 -3.155 -8.305 1.00 64.03 C ATOM 78 C LEU A 6 -5.542 -3.718 -7.716 1.00 62.31 C ATOM 79 O LEU A 6 -6.446 -4.125 -8.447 1.00 2.53 O ATOM 80 CB LEU A 6 -3.232 -4.278 -8.495 1.00 63.21 C ATOM 81 CG LEU A 6 -3.317 -5.047 -9.814 1.00 42.23 C ATOM 82 CD1 LEU A 6 -4.633 -5.803 -9.907 1.00 62.43 C ATOM 83 CD2 LEU A 6 -3.160 -4.099 -10.995 1.00 23.34 C ATOM 0 H LEU A 6 -2.946 -2.422 -6.838 1.00 12.23 H new ATOM 0 HA LEU A 6 -4.482 -2.712 -9.274 1.00 64.03 H new ATOM 0 HB2 LEU A 6 -2.233 -3.851 -8.410 1.00 63.21 H new ATOM 0 HB3 LEU A 6 -3.346 -4.988 -7.676 1.00 63.21 H new ATOM 0 HG LEU A 6 -2.503 -5.771 -9.844 1.00 42.23 H new ATOM 0 HD11 LEU A 6 -4.676 -6.344 -10.852 1.00 62.43 H new ATOM 0 HD12 LEU A 6 -4.706 -6.510 -9.080 1.00 62.43 H new ATOM 0 HD13 LEU A 6 -5.462 -5.098 -9.855 1.00 62.43 H new ATOM 0 HD21 LEU A 6 -3.223 -4.663 -11.925 1.00 23.34 H new ATOM 0 HD22 LEU A 6 -3.953 -3.352 -10.969 1.00 23.34 H new ATOM 0 HD23 LEU A 6 -2.191 -3.602 -10.937 1.00 23.34 H new ATOM 95 N LYS A 7 -5.621 -3.738 -6.390 1.00 21.01 N ATOM 96 CA LYS A 7 -6.800 -4.248 -5.701 1.00 15.22 C ATOM 97 C LYS A 7 -7.954 -3.253 -5.788 1.00 23.21 C ATOM 98 O LYS A 7 -9.116 -3.643 -5.908 1.00 5.31 O ATOM 99 CB LYS A 7 -6.474 -4.539 -4.234 1.00 43.24 C ATOM 100 CG LYS A 7 -7.658 -5.062 -3.440 1.00 24.23 C ATOM 101 CD LYS A 7 -7.288 -5.310 -1.987 1.00 32.41 C ATOM 102 CE LYS A 7 -6.976 -4.011 -1.261 1.00 42.43 C ATOM 103 NZ LYS A 7 -6.735 -4.231 0.192 1.00 41.53 N ATOM 0 H LYS A 7 -4.882 -3.406 -5.771 1.00 21.01 H new ATOM 0 HA LYS A 7 -7.103 -5.174 -6.190 1.00 15.22 H new ATOM 0 HB2 LYS A 7 -5.666 -5.269 -4.188 1.00 43.24 H new ATOM 0 HB3 LYS A 7 -6.107 -3.627 -3.764 1.00 43.24 H new ATOM 0 HG2 LYS A 7 -8.477 -4.344 -3.491 1.00 24.23 H new ATOM 0 HG3 LYS A 7 -8.018 -5.988 -3.888 1.00 24.23 H new ATOM 0 HD2 LYS A 7 -8.109 -5.821 -1.484 1.00 32.41 H new ATOM 0 HD3 LYS A 7 -6.423 -5.972 -1.939 1.00 32.41 H new ATOM 0 HE2 LYS A 7 -6.097 -3.547 -1.709 1.00 42.43 H new ATOM 0 HE3 LYS A 7 -7.805 -3.315 -1.390 1.00 42.43 H new ATOM 0 HZ1 LYS A 7 -6.526 -3.321 0.651 1.00 41.53 H new ATOM 0 HZ2 LYS A 7 -7.583 -4.650 0.625 1.00 41.53 H new ATOM 0 HZ3 LYS A 7 -5.928 -4.875 0.316 1.00 41.53 H new ATOM 117 N LYS A 8 -7.626 -1.967 -5.728 1.00 64.12 N ATOM 118 CA LYS A 8 -8.633 -0.916 -5.803 1.00 50.31 C ATOM 119 C LYS A 8 -9.023 -0.638 -7.251 1.00 73.34 C ATOM 120 O LYS A 8 -10.140 -0.203 -7.531 1.00 1.35 O ATOM 121 CB LYS A 8 -8.112 0.366 -5.150 1.00 5.21 C ATOM 122 CG LYS A 8 -9.060 1.546 -5.282 1.00 65.45 C ATOM 123 CD LYS A 8 -10.408 1.251 -4.648 1.00 12.04 C ATOM 124 CE LYS A 8 -11.550 1.516 -5.617 1.00 32.33 C ATOM 125 NZ LYS A 8 -12.257 2.789 -5.307 1.00 3.52 N ATOM 0 H LYS A 8 -6.669 -1.627 -5.628 1.00 64.12 H new ATOM 0 HA LYS A 8 -9.518 -1.257 -5.266 1.00 50.31 H new ATOM 0 HB2 LYS A 8 -7.927 0.176 -4.093 1.00 5.21 H new ATOM 0 HB3 LYS A 8 -7.154 0.629 -5.599 1.00 5.21 H new ATOM 0 HG2 LYS A 8 -8.619 2.423 -4.809 1.00 65.45 H new ATOM 0 HG3 LYS A 8 -9.198 1.787 -6.336 1.00 65.45 H new ATOM 0 HD2 LYS A 8 -10.439 0.211 -4.324 1.00 12.04 H new ATOM 0 HD3 LYS A 8 -10.535 1.867 -3.757 1.00 12.04 H new ATOM 0 HE2 LYS A 8 -11.161 1.555 -6.634 1.00 32.33 H new ATOM 0 HE3 LYS A 8 -12.258 0.689 -5.578 1.00 32.33 H new ATOM 0 HZ1 LYS A 8 -13.028 2.933 -5.990 1.00 3.52 H new ATOM 0 HZ2 LYS A 8 -12.650 2.742 -4.345 1.00 3.52 H new ATOM 0 HZ3 LYS A 8 -11.587 3.582 -5.369 1.00 3.52 H new ATOM 139 N ALA A 9 -8.097 -0.895 -8.169 1.00 4.12 N ATOM 140 CA ALA A 9 -8.346 -0.676 -9.588 1.00 64.12 C ATOM 141 C ALA A 9 -9.531 -1.504 -10.072 1.00 33.24 C ATOM 142 O ALA A 9 -10.111 -1.224 -11.121 1.00 70.31 O ATOM 143 CB ALA A 9 -7.102 -1.008 -10.399 1.00 41.25 C ATOM 0 H ALA A 9 -7.167 -1.255 -7.955 1.00 4.12 H new ATOM 0 HA ALA A 9 -8.590 0.377 -9.730 1.00 64.12 H new ATOM 0 HB1 ALA A 9 -7.302 -0.840 -11.457 1.00 41.25 H new ATOM 0 HB2 ALA A 9 -6.278 -0.370 -10.080 1.00 41.25 H new ATOM 0 HB3 ALA A 9 -6.833 -2.053 -10.242 1.00 41.25 H new ATOM 149 N LYS A 10 -9.887 -2.526 -9.300 1.00 52.21 N ATOM 150 CA LYS A 10 -11.004 -3.396 -9.649 1.00 15.54 C ATOM 151 C LYS A 10 -12.244 -2.577 -9.994 1.00 50.34 C ATOM 152 O LYS A 10 -12.980 -2.907 -10.925 1.00 25.01 O ATOM 153 CB LYS A 10 -11.316 -4.348 -8.492 1.00 61.21 C ATOM 154 CG LYS A 10 -12.798 -4.458 -8.177 1.00 4.14 C ATOM 155 CD LYS A 10 -13.042 -5.289 -6.928 1.00 2.41 C ATOM 156 CE LYS A 10 -13.600 -6.661 -7.272 1.00 30.01 C ATOM 157 NZ LYS A 10 -13.304 -7.662 -6.210 1.00 71.21 N ATOM 0 H LYS A 10 -9.418 -2.772 -8.428 1.00 52.21 H new ATOM 0 HA LYS A 10 -10.719 -3.978 -10.525 1.00 15.54 H new ATOM 0 HB2 LYS A 10 -10.930 -5.338 -8.733 1.00 61.21 H new ATOM 0 HB3 LYS A 10 -10.788 -4.009 -7.601 1.00 61.21 H new ATOM 0 HG2 LYS A 10 -13.217 -3.461 -8.039 1.00 4.14 H new ATOM 0 HG3 LYS A 10 -13.318 -4.908 -9.022 1.00 4.14 H new ATOM 0 HD2 LYS A 10 -12.108 -5.402 -6.377 1.00 2.41 H new ATOM 0 HD3 LYS A 10 -13.738 -4.766 -6.272 1.00 2.41 H new ATOM 0 HE2 LYS A 10 -14.678 -6.589 -7.413 1.00 30.01 H new ATOM 0 HE3 LYS A 10 -13.176 -6.999 -8.218 1.00 30.01 H new ATOM 0 HZ1 LYS A 10 -13.701 -8.584 -6.482 1.00 71.21 H new ATOM 0 HZ2 LYS A 10 -12.274 -7.749 -6.092 1.00 71.21 H new ATOM 0 HZ3 LYS A 10 -13.730 -7.353 -5.313 1.00 71.21 H new ATOM 171 N LYS A 11 -12.470 -1.506 -9.241 1.00 5.04 N ATOM 172 CA LYS A 11 -13.618 -0.637 -9.468 1.00 73.45 C ATOM 173 C LYS A 11 -13.170 0.787 -9.781 1.00 71.44 C ATOM 174 O LYS A 11 -13.225 1.227 -10.929 1.00 21.02 O ATOM 175 CB LYS A 11 -14.535 -0.637 -8.243 1.00 23.32 C ATOM 176 CG LYS A 11 -15.839 -1.385 -8.459 1.00 11.25 C ATOM 177 CD LYS A 11 -16.000 -2.524 -7.466 1.00 1.12 C ATOM 178 CE LYS A 11 -16.020 -2.015 -6.032 1.00 74.35 C ATOM 179 NZ LYS A 11 -16.438 -3.075 -5.074 1.00 34.42 N ATOM 0 H LYS A 11 -11.872 -1.219 -8.467 1.00 5.04 H new ATOM 0 HA LYS A 11 -14.169 -1.022 -10.326 1.00 73.45 H new ATOM 0 HB2 LYS A 11 -14.004 -1.084 -7.402 1.00 23.32 H new ATOM 0 HB3 LYS A 11 -14.758 0.394 -7.967 1.00 23.32 H new ATOM 0 HG2 LYS A 11 -16.676 -0.694 -8.360 1.00 11.25 H new ATOM 0 HG3 LYS A 11 -15.869 -1.780 -9.475 1.00 11.25 H new ATOM 0 HD2 LYS A 11 -16.924 -3.062 -7.675 1.00 1.12 H new ATOM 0 HD3 LYS A 11 -15.183 -3.234 -7.590 1.00 1.12 H new ATOM 0 HE2 LYS A 11 -15.029 -1.651 -5.762 1.00 74.35 H new ATOM 0 HE3 LYS A 11 -16.702 -1.168 -5.957 1.00 74.35 H new ATOM 0 HZ1 LYS A 11 -16.439 -2.689 -4.108 1.00 34.42 H new ATOM 0 HZ2 LYS A 11 -17.394 -3.404 -5.316 1.00 34.42 H new ATOM 0 HZ3 LYS A 11 -15.773 -3.873 -5.127 1.00 34.42 H new ATOM 193 N GLY A 12 -12.725 1.502 -8.753 1.00 31.04 N ATOM 194 CA GLY A 12 -12.273 2.868 -8.939 1.00 43.14 C ATOM 195 C GLY A 12 -10.761 2.980 -8.963 1.00 52.12 C ATOM 196 O GLY A 12 -10.125 3.101 -7.916 1.00 2.40 O ATOM 0 H GLY A 12 -12.669 1.159 -7.794 1.00 31.04 H new ATOM 0 HA2 GLY A 12 -12.678 3.258 -9.873 1.00 43.14 H new ATOM 0 HA3 GLY A 12 -12.668 3.491 -8.136 1.00 43.14 H new ATOM 200 N ILE A 13 -10.185 2.938 -10.160 1.00 31.12 N ATOM 201 CA ILE A 13 -8.739 3.035 -10.315 1.00 30.03 C ATOM 202 C ILE A 13 -8.303 4.484 -10.506 1.00 63.51 C ATOM 203 O ILE A 13 -7.244 4.892 -10.031 1.00 20.11 O ATOM 204 CB ILE A 13 -8.243 2.199 -11.510 1.00 15.24 C ATOM 205 CG1 ILE A 13 -6.724 2.028 -11.445 1.00 74.21 C ATOM 206 CG2 ILE A 13 -8.653 2.854 -12.820 1.00 41.33 C ATOM 207 CD1 ILE A 13 -5.970 2.984 -12.342 1.00 2.10 C ATOM 0 H ILE A 13 -10.698 2.837 -11.036 1.00 31.12 H new ATOM 0 HA ILE A 13 -8.296 2.642 -9.400 1.00 30.03 H new ATOM 0 HB ILE A 13 -8.703 1.212 -11.461 1.00 15.24 H new ATOM 0 HG12 ILE A 13 -6.394 2.171 -10.416 1.00 74.21 H new ATOM 0 HG13 ILE A 13 -6.469 1.005 -11.722 1.00 74.21 H new ATOM 0 HG21 ILE A 13 -8.296 2.252 -13.655 1.00 41.33 H new ATOM 0 HG22 ILE A 13 -9.740 2.928 -12.865 1.00 41.33 H new ATOM 0 HG23 ILE A 13 -8.218 3.852 -12.880 1.00 41.33 H new ATOM 0 HD11 ILE A 13 -4.899 2.806 -12.245 1.00 2.10 H new ATOM 0 HD12 ILE A 13 -6.272 2.826 -13.377 1.00 2.10 H new ATOM 0 HD13 ILE A 13 -6.195 4.010 -12.051 1.00 2.10 H new ATOM 219 N GLY A 14 -9.128 5.257 -11.205 1.00 10.32 N ATOM 220 CA GLY A 14 -8.811 6.653 -11.445 1.00 71.14 C ATOM 221 C GLY A 14 -8.459 7.395 -10.172 1.00 13.53 C ATOM 222 O GLY A 14 -7.816 8.444 -10.214 1.00 21.41 O ATOM 0 H GLY A 14 -10.010 4.942 -11.609 1.00 10.32 H new ATOM 0 HA2 GLY A 14 -7.976 6.718 -12.142 1.00 71.14 H new ATOM 0 HA3 GLY A 14 -9.662 7.139 -11.921 1.00 71.14 H new ATOM 226 N ALA A 15 -8.884 6.852 -9.035 1.00 44.24 N ATOM 227 CA ALA A 15 -8.609 7.470 -7.744 1.00 52.00 C ATOM 228 C ALA A 15 -7.196 7.148 -7.271 1.00 21.14 C ATOM 229 O ALA A 15 -6.452 8.036 -6.854 1.00 14.13 O ATOM 230 CB ALA A 15 -9.630 7.013 -6.713 1.00 14.12 C ATOM 0 H ALA A 15 -9.420 5.986 -8.982 1.00 44.24 H new ATOM 0 HA ALA A 15 -8.686 8.551 -7.862 1.00 52.00 H new ATOM 0 HB1 ALA A 15 -9.413 7.482 -5.753 1.00 14.12 H new ATOM 0 HB2 ALA A 15 -10.630 7.300 -7.039 1.00 14.12 H new ATOM 0 HB3 ALA A 15 -9.580 5.929 -6.607 1.00 14.12 H new ATOM 236 N VAL A 16 -6.831 5.871 -7.337 1.00 10.41 N ATOM 237 CA VAL A 16 -5.506 5.432 -6.915 1.00 73.02 C ATOM 238 C VAL A 16 -4.428 5.957 -7.856 1.00 2.40 C ATOM 239 O VAL A 16 -3.464 6.589 -7.422 1.00 4.22 O ATOM 240 CB VAL A 16 -5.417 3.895 -6.857 1.00 2.55 C ATOM 241 CG1 VAL A 16 -4.245 3.461 -5.990 1.00 45.40 C ATOM 242 CG2 VAL A 16 -6.720 3.306 -6.339 1.00 71.31 C ATOM 0 H VAL A 16 -7.434 5.123 -7.679 1.00 10.41 H new ATOM 0 HA VAL A 16 -5.341 5.837 -5.916 1.00 73.02 H new ATOM 0 HB VAL A 16 -5.250 3.519 -7.867 1.00 2.55 H new ATOM 0 HG11 VAL A 16 -4.198 2.372 -5.961 1.00 45.40 H new ATOM 0 HG12 VAL A 16 -3.318 3.853 -6.408 1.00 45.40 H new ATOM 0 HG13 VAL A 16 -4.378 3.846 -4.979 1.00 45.40 H new ATOM 0 HG21 VAL A 16 -6.640 2.220 -6.304 1.00 71.31 H new ATOM 0 HG22 VAL A 16 -6.919 3.687 -5.337 1.00 71.31 H new ATOM 0 HG23 VAL A 16 -7.537 3.589 -7.003 1.00 71.31 H new ATOM 252 N LEU A 17 -4.597 5.693 -9.147 1.00 24.22 N ATOM 253 CA LEU A 17 -3.637 6.140 -10.151 1.00 74.51 C ATOM 254 C LEU A 17 -3.476 7.656 -10.113 1.00 64.21 C ATOM 255 O LEU A 17 -2.411 8.186 -10.432 1.00 21.24 O ATOM 256 CB LEU A 17 -4.086 5.698 -11.545 1.00 71.13 C ATOM 257 CG LEU A 17 -3.158 6.076 -12.700 1.00 61.11 C ATOM 258 CD1 LEU A 17 -1.705 5.848 -12.314 1.00 2.34 C ATOM 259 CD2 LEU A 17 -3.510 5.282 -13.949 1.00 72.44 C ATOM 0 H LEU A 17 -5.389 5.172 -9.523 1.00 24.22 H new ATOM 0 HA LEU A 17 -2.673 5.685 -9.925 1.00 74.51 H new ATOM 0 HB2 LEU A 17 -4.204 4.614 -11.540 1.00 71.13 H new ATOM 0 HB3 LEU A 17 -5.069 6.125 -11.741 1.00 71.13 H new ATOM 0 HG LEU A 17 -3.293 7.136 -12.917 1.00 61.11 H new ATOM 0 HD11 LEU A 17 -1.060 6.122 -13.148 1.00 2.34 H new ATOM 0 HD12 LEU A 17 -1.458 6.461 -11.447 1.00 2.34 H new ATOM 0 HD13 LEU A 17 -1.554 4.797 -12.069 1.00 2.34 H new ATOM 0 HD21 LEU A 17 -2.839 5.564 -14.761 1.00 72.44 H new ATOM 0 HD22 LEU A 17 -3.404 4.217 -13.745 1.00 72.44 H new ATOM 0 HD23 LEU A 17 -4.539 5.496 -14.238 1.00 72.44 H new ATOM 271 N LYS A 18 -4.538 8.349 -9.719 1.00 53.33 N ATOM 272 CA LYS A 18 -4.515 9.805 -9.635 1.00 64.24 C ATOM 273 C LYS A 18 -3.595 10.270 -8.511 1.00 44.02 C ATOM 274 O LYS A 18 -2.773 11.168 -8.699 1.00 72.41 O ATOM 275 CB LYS A 18 -5.928 10.346 -9.409 1.00 50.22 C ATOM 276 CG LYS A 18 -5.958 11.785 -8.923 1.00 24.23 C ATOM 277 CD LYS A 18 -7.295 12.445 -9.215 1.00 22.22 C ATOM 278 CE LYS A 18 -8.436 11.726 -8.512 1.00 13.54 C ATOM 279 NZ LYS A 18 -9.145 12.618 -7.552 1.00 73.13 N ATOM 0 H LYS A 18 -5.427 7.926 -9.452 1.00 53.33 H new ATOM 0 HA LYS A 18 -4.131 10.193 -10.579 1.00 64.24 H new ATOM 0 HB2 LYS A 18 -6.489 10.274 -10.341 1.00 50.22 H new ATOM 0 HB3 LYS A 18 -6.438 9.715 -8.681 1.00 50.22 H new ATOM 0 HG2 LYS A 18 -5.765 11.812 -7.851 1.00 24.23 H new ATOM 0 HG3 LYS A 18 -5.160 12.349 -9.405 1.00 24.23 H new ATOM 0 HD2 LYS A 18 -7.266 13.486 -8.893 1.00 22.22 H new ATOM 0 HD3 LYS A 18 -7.473 12.449 -10.290 1.00 22.22 H new ATOM 0 HE2 LYS A 18 -9.143 11.355 -9.254 1.00 13.54 H new ATOM 0 HE3 LYS A 18 -8.046 10.858 -7.981 1.00 13.54 H new ATOM 0 HZ1 LYS A 18 -9.916 12.092 -7.093 1.00 73.13 H new ATOM 0 HZ2 LYS A 18 -8.476 12.952 -6.829 1.00 73.13 H new ATOM 0 HZ3 LYS A 18 -9.539 13.434 -8.062 1.00 73.13 H new ATOM 293 N VAL A 19 -3.737 9.653 -7.343 1.00 22.15 N ATOM 294 CA VAL A 19 -2.917 10.002 -6.189 1.00 4.12 C ATOM 295 C VAL A 19 -1.530 9.377 -6.291 1.00 42.30 C ATOM 296 O VAL A 19 -0.542 9.952 -5.831 1.00 52.33 O ATOM 297 CB VAL A 19 -3.576 9.548 -4.873 1.00 54.31 C ATOM 298 CG1 VAL A 19 -4.868 10.315 -4.631 1.00 60.42 C ATOM 299 CG2 VAL A 19 -3.833 8.049 -4.895 1.00 45.05 C ATOM 0 H VAL A 19 -4.413 8.908 -7.170 1.00 22.15 H new ATOM 0 HA VAL A 19 -2.824 11.088 -6.184 1.00 4.12 H new ATOM 0 HB VAL A 19 -2.893 9.764 -4.051 1.00 54.31 H new ATOM 0 HG11 VAL A 19 -5.320 9.981 -3.697 1.00 60.42 H new ATOM 0 HG12 VAL A 19 -4.652 11.382 -4.569 1.00 60.42 H new ATOM 0 HG13 VAL A 19 -5.559 10.132 -5.454 1.00 60.42 H new ATOM 0 HG21 VAL A 19 -4.299 7.746 -3.957 1.00 45.05 H new ATOM 0 HG22 VAL A 19 -4.496 7.806 -5.725 1.00 45.05 H new ATOM 0 HG23 VAL A 19 -2.888 7.520 -5.018 1.00 45.05 H new ATOM 309 N LEU A 20 -1.462 8.197 -6.897 1.00 11.02 N ATOM 310 CA LEU A 20 -0.195 7.493 -7.061 1.00 31.33 C ATOM 311 C LEU A 20 0.811 8.351 -7.820 1.00 40.43 C ATOM 312 O LEU A 20 2.021 8.150 -7.714 1.00 44.31 O ATOM 313 CB LEU A 20 -0.415 6.171 -7.799 1.00 53.43 C ATOM 314 CG LEU A 20 -0.364 4.906 -6.942 1.00 12.42 C ATOM 315 CD1 LEU A 20 1.064 4.610 -6.512 1.00 3.51 C ATOM 316 CD2 LEU A 20 -1.270 5.048 -5.727 1.00 50.43 C ATOM 0 H LEU A 20 -2.269 7.707 -7.283 1.00 11.02 H new ATOM 0 HA LEU A 20 0.208 7.286 -6.070 1.00 31.33 H new ATOM 0 HB2 LEU A 20 -1.386 6.212 -8.294 1.00 53.43 H new ATOM 0 HB3 LEU A 20 0.338 6.086 -8.582 1.00 53.43 H new ATOM 0 HG LEU A 20 -0.722 4.069 -7.542 1.00 12.42 H new ATOM 0 HD11 LEU A 20 1.081 3.706 -5.903 1.00 3.51 H new ATOM 0 HD12 LEU A 20 1.687 4.464 -7.395 1.00 3.51 H new ATOM 0 HD13 LEU A 20 1.450 5.447 -5.930 1.00 3.51 H new ATOM 0 HD21 LEU A 20 -1.221 4.138 -5.128 1.00 50.43 H new ATOM 0 HD22 LEU A 20 -0.942 5.896 -5.126 1.00 50.43 H new ATOM 0 HD23 LEU A 20 -2.296 5.211 -6.056 1.00 50.43 H new ATOM 328 N THR A 21 0.303 9.312 -8.586 1.00 74.01 N ATOM 329 CA THR A 21 1.156 10.202 -9.363 1.00 10.44 C ATOM 330 C THR A 21 1.686 11.344 -8.503 1.00 14.41 C ATOM 331 O THR A 21 2.661 12.005 -8.862 1.00 12.44 O ATOM 332 CB THR A 21 0.402 10.791 -10.570 1.00 64.23 C ATOM 333 OG1 THR A 21 -0.223 9.741 -11.317 1.00 24.22 O ATOM 334 CG2 THR A 21 1.349 11.567 -11.473 1.00 3.41 C ATOM 0 H THR A 21 -0.696 9.493 -8.685 1.00 74.01 H new ATOM 0 HA THR A 21 1.992 9.603 -9.724 1.00 10.44 H new ATOM 0 HB THR A 21 -0.360 11.474 -10.196 1.00 64.23 H new ATOM 0 HG1 THR A 21 -0.966 9.368 -10.798 1.00 24.22 H new ATOM 0 HG21 THR A 21 0.794 11.974 -12.318 1.00 3.41 H new ATOM 0 HG22 THR A 21 1.802 12.383 -10.910 1.00 3.41 H new ATOM 0 HG23 THR A 21 2.131 10.901 -11.839 1.00 3.41 H new ATOM 342 N THR A 22 1.037 11.572 -7.365 1.00 3.22 N ATOM 343 CA THR A 22 1.443 12.635 -6.454 1.00 12.03 C ATOM 344 C THR A 22 2.616 12.197 -5.585 1.00 21.51 C ATOM 345 O THR A 22 3.321 13.026 -5.011 1.00 54.13 O ATOM 346 CB THR A 22 0.279 13.069 -5.543 1.00 54.23 C ATOM 347 OG1 THR A 22 -0.866 13.402 -6.337 1.00 2.42 O ATOM 348 CG2 THR A 22 0.676 14.264 -4.690 1.00 13.30 C ATOM 0 H THR A 22 0.228 11.035 -7.053 1.00 3.22 H new ATOM 0 HA THR A 22 1.747 13.480 -7.071 1.00 12.03 H new ATOM 0 HB THR A 22 0.034 12.237 -4.883 1.00 54.23 H new ATOM 0 HG1 THR A 22 -1.602 13.675 -5.751 1.00 2.42 H new ATOM 0 HG21 THR A 22 -0.162 14.552 -4.055 1.00 13.30 H new ATOM 0 HG22 THR A 22 1.529 13.998 -4.066 1.00 13.30 H new ATOM 0 HG23 THR A 22 0.945 15.099 -5.337 1.00 13.30 H new ATOM 356 N GLY A 23 2.821 10.886 -5.493 1.00 21.15 N ATOM 357 CA GLY A 23 3.911 10.360 -4.692 1.00 2.23 C ATOM 358 C GLY A 23 4.966 9.668 -5.532 1.00 21.14 C ATOM 359 O GLY A 23 6.116 9.533 -5.110 1.00 72.14 O ATOM 0 H GLY A 23 2.252 10.179 -5.959 1.00 21.15 H new ATOM 0 HA2 GLY A 23 4.372 11.174 -4.133 1.00 2.23 H new ATOM 0 HA3 GLY A 23 3.514 9.656 -3.961 1.00 2.23 H new ATOM 363 N LEU A 24 4.576 9.226 -6.722 1.00 40.21 N ATOM 364 CA LEU A 24 5.497 8.542 -7.624 1.00 35.15 C ATOM 365 C LEU A 24 6.476 9.527 -8.252 1.00 43.34 C ATOM 366 O LEU A 24 6.136 10.240 -9.196 1.00 72.15 O ATOM 367 CB LEU A 24 4.719 7.809 -8.718 1.00 40.24 C ATOM 368 CG LEU A 24 5.557 7.001 -9.710 1.00 54.22 C ATOM 369 CD1 LEU A 24 5.588 5.534 -9.312 1.00 33.04 C ATOM 370 CD2 LEU A 24 5.012 7.161 -11.122 1.00 60.22 C ATOM 0 H LEU A 24 3.628 9.329 -7.085 1.00 40.21 H new ATOM 0 HA LEU A 24 6.065 7.816 -7.042 1.00 35.15 H new ATOM 0 HB2 LEU A 24 4.007 7.135 -8.241 1.00 40.24 H new ATOM 0 HB3 LEU A 24 4.138 8.543 -9.277 1.00 40.24 H new ATOM 0 HG LEU A 24 6.578 7.383 -9.690 1.00 54.22 H new ATOM 0 HD11 LEU A 24 6.189 4.975 -10.029 1.00 33.04 H new ATOM 0 HD12 LEU A 24 6.025 5.436 -8.318 1.00 33.04 H new ATOM 0 HD13 LEU A 24 4.573 5.138 -9.303 1.00 33.04 H new ATOM 0 HD21 LEU A 24 5.620 6.579 -11.815 1.00 60.22 H new ATOM 0 HD22 LEU A 24 3.982 6.806 -11.157 1.00 60.22 H new ATOM 0 HD23 LEU A 24 5.043 8.213 -11.407 1.00 60.22 H new