USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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+ 148:sc= 0.00415 (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+ 179:sc= 0 (180deg=-0.00291) USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000596) 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 81:sc= 1.18 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.661 0.745 -1.433 1.00 34.11 N ATOM 2 CA GLY A 1 1.832 -0.546 -2.074 1.00 41.40 C ATOM 3 C GLY A 1 0.829 -0.779 -3.186 1.00 53.51 C ATOM 4 O GLY A 1 -0.341 -0.415 -3.062 1.00 11.24 O ATOM 0 H1 GLY A 1 1.927 0.673 -0.430 1.00 34.11 H new ATOM 0 H2 GLY A 1 2.266 1.449 -1.902 1.00 34.11 H new ATOM 0 H3 GLY A 1 0.666 1.040 -1.506 1.00 34.11 H new ATOM 0 HA2 GLY A 1 2.842 -0.616 -2.479 1.00 41.40 H new ATOM 0 HA3 GLY A 1 1.732 -1.335 -1.328 1.00 41.40 H new ATOM 8 N ILE A 2 1.286 -1.385 -4.276 1.00 44.44 N ATOM 9 CA ILE A 2 0.420 -1.664 -5.415 1.00 21.53 C ATOM 10 C ILE A 2 -0.749 -2.556 -5.010 1.00 0.12 C ATOM 11 O ILE A 2 -1.771 -2.605 -5.693 1.00 32.24 O ATOM 12 CB ILE A 2 1.196 -2.343 -6.559 1.00 50.22 C ATOM 13 CG1 ILE A 2 2.373 -1.468 -6.995 1.00 24.20 C ATOM 14 CG2 ILE A 2 0.271 -2.620 -7.735 1.00 0.40 C ATOM 15 CD1 ILE A 2 3.247 -2.112 -8.048 1.00 63.43 C ATOM 0 H ILE A 2 2.251 -1.692 -4.395 1.00 44.44 H new ATOM 0 HA ILE A 2 0.039 -0.705 -5.765 1.00 21.53 H new ATOM 0 HB ILE A 2 1.588 -3.294 -6.198 1.00 50.22 H new ATOM 0 HG12 ILE A 2 1.990 -0.523 -7.381 1.00 24.20 H new ATOM 0 HG13 ILE A 2 2.983 -1.232 -6.123 1.00 24.20 H new ATOM 0 HG21 ILE A 2 0.834 -3.100 -8.536 1.00 0.40 H new ATOM 0 HG22 ILE A 2 -0.537 -3.278 -7.415 1.00 0.40 H new ATOM 0 HG23 ILE A 2 -0.147 -1.681 -8.098 1.00 0.40 H new ATOM 0 HD11 ILE A 2 4.061 -1.435 -8.309 1.00 63.43 H new ATOM 0 HD12 ILE A 2 3.660 -3.043 -7.659 1.00 63.43 H new ATOM 0 HD13 ILE A 2 2.651 -2.323 -8.936 1.00 63.43 H new ATOM 27 N GLY A 3 -0.591 -3.259 -3.892 1.00 51.41 N ATOM 28 CA GLY A 3 -1.642 -4.138 -3.414 1.00 10.20 C ATOM 29 C GLY A 3 -3.000 -3.465 -3.402 1.00 12.21 C ATOM 30 O GLY A 3 -4.028 -4.119 -3.579 1.00 62.32 O ATOM 0 H GLY A 3 0.246 -3.235 -3.309 1.00 51.41 H new ATOM 0 HA2 GLY A 3 -1.685 -5.025 -4.046 1.00 10.20 H new ATOM 0 HA3 GLY A 3 -1.399 -4.476 -2.407 1.00 10.20 H new ATOM 34 N LYS A 4 -3.007 -2.153 -3.191 1.00 2.04 N ATOM 35 CA LYS A 4 -4.248 -1.389 -3.155 1.00 75.52 C ATOM 36 C LYS A 4 -4.650 -0.938 -4.556 1.00 21.41 C ATOM 37 O LYS A 4 -5.836 -0.839 -4.871 1.00 20.21 O ATOM 38 CB LYS A 4 -4.097 -0.172 -2.240 1.00 30.52 C ATOM 39 CG LYS A 4 -2.951 0.744 -2.631 1.00 43.00 C ATOM 40 CD LYS A 4 -3.439 2.152 -2.929 1.00 30.24 C ATOM 41 CE LYS A 4 -3.199 3.085 -1.752 1.00 43.41 C ATOM 42 NZ LYS A 4 -4.418 3.867 -1.406 1.00 72.02 N ATOM 0 H LYS A 4 -2.165 -1.596 -3.042 1.00 2.04 H new ATOM 0 HA LYS A 4 -5.032 -2.036 -2.761 1.00 75.52 H new ATOM 0 HB2 LYS A 4 -5.026 0.398 -2.251 1.00 30.52 H new ATOM 0 HB3 LYS A 4 -3.945 -0.514 -1.216 1.00 30.52 H new ATOM 0 HG2 LYS A 4 -2.218 0.775 -1.825 1.00 43.00 H new ATOM 0 HG3 LYS A 4 -2.444 0.340 -3.508 1.00 43.00 H new ATOM 0 HD2 LYS A 4 -2.926 2.537 -3.810 1.00 30.24 H new ATOM 0 HD3 LYS A 4 -4.503 2.127 -3.164 1.00 30.24 H new ATOM 0 HE2 LYS A 4 -2.883 2.503 -0.886 1.00 43.41 H new ATOM 0 HE3 LYS A 4 -2.385 3.769 -1.991 1.00 43.41 H new ATOM 0 HZ1 LYS A 4 -4.213 4.491 -0.599 1.00 72.02 H new ATOM 0 HZ2 LYS A 4 -4.705 4.442 -2.224 1.00 72.02 H new ATOM 0 HZ3 LYS A 4 -5.188 3.216 -1.153 1.00 72.02 H new ATOM 56 N PHE A 5 -3.654 -0.668 -5.393 1.00 53.45 N ATOM 57 CA PHE A 5 -3.904 -0.228 -6.761 1.00 50.51 C ATOM 58 C PHE A 5 -4.772 -1.236 -7.507 1.00 73.51 C ATOM 59 O PHE A 5 -5.736 -0.867 -8.179 1.00 13.42 O ATOM 60 CB PHE A 5 -2.582 -0.028 -7.505 1.00 3.44 C ATOM 61 CG PHE A 5 -2.660 0.994 -8.602 1.00 41.44 C ATOM 62 CD1 PHE A 5 -3.887 1.455 -9.052 1.00 43.20 C ATOM 63 CD2 PHE A 5 -1.506 1.494 -9.185 1.00 53.02 C ATOM 64 CE1 PHE A 5 -3.962 2.396 -10.062 1.00 32.01 C ATOM 65 CE2 PHE A 5 -1.576 2.435 -10.195 1.00 5.10 C ATOM 66 CZ PHE A 5 -2.805 2.886 -10.635 1.00 21.33 C ATOM 0 H PHE A 5 -2.667 -0.746 -5.148 1.00 53.45 H new ATOM 0 HA PHE A 5 -4.437 0.722 -6.718 1.00 50.51 H new ATOM 0 HB2 PHE A 5 -1.815 0.274 -6.792 1.00 3.44 H new ATOM 0 HB3 PHE A 5 -2.265 -0.981 -7.929 1.00 3.44 H new ATOM 0 HD1 PHE A 5 -4.795 1.075 -8.608 1.00 43.20 H new ATOM 0 HD2 PHE A 5 -0.542 1.145 -8.846 1.00 53.02 H new ATOM 0 HE1 PHE A 5 -4.925 2.748 -10.403 1.00 32.01 H new ATOM 0 HE2 PHE A 5 -0.669 2.818 -10.640 1.00 5.10 H new ATOM 0 HZ PHE A 5 -2.861 3.620 -11.425 1.00 21.33 H new ATOM 76 N LEU A 6 -4.424 -2.512 -7.385 1.00 23.43 N ATOM 77 CA LEU A 6 -5.170 -3.576 -8.047 1.00 70.53 C ATOM 78 C LEU A 6 -6.542 -3.760 -7.406 1.00 41.13 C ATOM 79 O LEU A 6 -7.470 -4.271 -8.034 1.00 45.01 O ATOM 80 CB LEU A 6 -4.387 -4.889 -7.987 1.00 61.15 C ATOM 81 CG LEU A 6 -4.451 -5.767 -9.238 1.00 52.41 C ATOM 82 CD1 LEU A 6 -5.895 -6.091 -9.589 1.00 40.43 C ATOM 83 CD2 LEU A 6 -3.757 -5.082 -10.406 1.00 40.23 C ATOM 0 H LEU A 6 -3.629 -2.835 -6.833 1.00 23.43 H new ATOM 0 HA LEU A 6 -5.311 -3.291 -9.090 1.00 70.53 H new ATOM 0 HB2 LEU A 6 -3.342 -4.656 -7.784 1.00 61.15 H new ATOM 0 HB3 LEU A 6 -4.755 -5.470 -7.141 1.00 61.15 H new ATOM 0 HG LEU A 6 -3.931 -6.702 -9.030 1.00 52.41 H new ATOM 0 HD11 LEU A 6 -5.921 -6.716 -10.481 1.00 40.43 H new ATOM 0 HD12 LEU A 6 -6.360 -6.623 -8.759 1.00 40.43 H new ATOM 0 HD13 LEU A 6 -6.440 -5.166 -9.778 1.00 40.43 H new ATOM 0 HD21 LEU A 6 -3.812 -5.721 -11.287 1.00 40.23 H new ATOM 0 HD22 LEU A 6 -4.249 -4.132 -10.615 1.00 40.23 H new ATOM 0 HD23 LEU A 6 -2.712 -4.902 -10.153 1.00 40.23 H new ATOM 95 N LYS A 7 -6.665 -3.338 -6.152 1.00 44.55 N ATOM 96 CA LYS A 7 -7.924 -3.451 -5.426 1.00 63.20 C ATOM 97 C LYS A 7 -8.953 -2.462 -5.963 1.00 40.11 C ATOM 98 O LYS A 7 -10.123 -2.802 -6.140 1.00 41.04 O ATOM 99 CB LYS A 7 -7.698 -3.208 -3.932 1.00 50.11 C ATOM 100 CG LYS A 7 -7.705 -4.479 -3.101 1.00 21.30 C ATOM 101 CD LYS A 7 -7.437 -4.188 -1.634 1.00 13.11 C ATOM 102 CE LYS A 7 -6.245 -4.978 -1.117 1.00 70.41 C ATOM 103 NZ LYS A 7 -6.663 -6.253 -0.471 1.00 21.31 N ATOM 0 H LYS A 7 -5.907 -2.914 -5.617 1.00 44.55 H new ATOM 0 HA LYS A 7 -8.308 -4.461 -5.570 1.00 63.20 H new ATOM 0 HB2 LYS A 7 -6.743 -2.700 -3.795 1.00 50.11 H new ATOM 0 HB3 LYS A 7 -8.472 -2.537 -3.560 1.00 50.11 H new ATOM 0 HG2 LYS A 7 -8.669 -4.977 -3.204 1.00 21.30 H new ATOM 0 HG3 LYS A 7 -6.949 -5.167 -3.480 1.00 21.30 H new ATOM 0 HD2 LYS A 7 -7.253 -3.122 -1.501 1.00 13.11 H new ATOM 0 HD3 LYS A 7 -8.321 -4.435 -1.046 1.00 13.11 H new ATOM 0 HE2 LYS A 7 -5.567 -5.194 -1.943 1.00 70.41 H new ATOM 0 HE3 LYS A 7 -5.691 -4.372 -0.400 1.00 70.41 H new ATOM 0 HZ1 LYS A 7 -5.822 -6.762 -0.132 1.00 21.31 H new ATOM 0 HZ2 LYS A 7 -7.290 -6.046 0.333 1.00 21.31 H new ATOM 0 HZ3 LYS A 7 -7.169 -6.843 -1.162 1.00 21.31 H new ATOM 117 N LYS A 8 -8.510 -1.236 -6.222 1.00 21.21 N ATOM 118 CA LYS A 8 -9.391 -0.197 -6.742 1.00 32.42 C ATOM 119 C LYS A 8 -9.446 -0.243 -8.265 1.00 73.04 C ATOM 120 O LYS A 8 -10.407 0.226 -8.875 1.00 45.44 O ATOM 121 CB LYS A 8 -8.916 1.182 -6.279 1.00 71.21 C ATOM 122 CG LYS A 8 -8.330 1.185 -4.878 1.00 23.41 C ATOM 123 CD LYS A 8 -9.254 0.499 -3.885 1.00 43.14 C ATOM 124 CE LYS A 8 -10.700 0.928 -4.082 1.00 63.42 C ATOM 125 NZ LYS A 8 -11.431 1.025 -2.788 1.00 65.43 N ATOM 0 H LYS A 8 -7.545 -0.938 -6.080 1.00 21.21 H new ATOM 0 HA LYS A 8 -10.394 -0.378 -6.354 1.00 32.42 H new ATOM 0 HB2 LYS A 8 -8.166 1.552 -6.978 1.00 71.21 H new ATOM 0 HB3 LYS A 8 -9.755 1.877 -6.314 1.00 71.21 H new ATOM 0 HG2 LYS A 8 -7.364 0.680 -4.886 1.00 23.41 H new ATOM 0 HG3 LYS A 8 -8.151 2.212 -4.560 1.00 23.41 H new ATOM 0 HD2 LYS A 8 -9.175 -0.582 -4.000 1.00 43.14 H new ATOM 0 HD3 LYS A 8 -8.938 0.736 -2.869 1.00 43.14 H new ATOM 0 HE2 LYS A 8 -10.727 1.893 -4.587 1.00 63.42 H new ATOM 0 HE3 LYS A 8 -11.205 0.214 -4.732 1.00 63.42 H new ATOM 0 HZ1 LYS A 8 -12.408 1.336 -2.964 1.00 65.43 H new ATOM 0 HZ2 LYS A 8 -11.442 0.094 -2.325 1.00 65.43 H new ATOM 0 HZ3 LYS A 8 -10.954 1.713 -2.171 1.00 65.43 H new ATOM 139 N ALA A 9 -8.411 -0.812 -8.874 1.00 30.52 N ATOM 140 CA ALA A 9 -8.344 -0.922 -10.326 1.00 21.33 C ATOM 141 C ALA A 9 -9.527 -1.714 -10.872 1.00 32.35 C ATOM 142 O ALA A 9 -9.845 -1.637 -12.058 1.00 55.54 O ATOM 143 CB ALA A 9 -7.033 -1.571 -10.746 1.00 13.01 C ATOM 0 H ALA A 9 -7.607 -1.204 -8.384 1.00 30.52 H new ATOM 0 HA ALA A 9 -8.390 0.084 -10.744 1.00 21.33 H new ATOM 0 HB1 ALA A 9 -6.996 -1.647 -11.833 1.00 13.01 H new ATOM 0 HB2 ALA A 9 -6.198 -0.964 -10.396 1.00 13.01 H new ATOM 0 HB3 ALA A 9 -6.964 -2.568 -10.310 1.00 13.01 H new ATOM 149 N LYS A 10 -10.176 -2.477 -9.998 1.00 61.13 N ATOM 150 CA LYS A 10 -11.325 -3.284 -10.392 1.00 11.23 C ATOM 151 C LYS A 10 -12.557 -2.410 -10.602 1.00 13.55 C ATOM 152 O LYS A 10 -13.348 -2.642 -11.516 1.00 32.20 O ATOM 153 CB LYS A 10 -11.616 -4.347 -9.330 1.00 3.32 C ATOM 154 CG LYS A 10 -10.413 -5.209 -8.987 1.00 1.42 C ATOM 155 CD LYS A 10 -10.284 -5.415 -7.487 1.00 33.01 C ATOM 156 CE LYS A 10 -9.954 -6.861 -7.150 1.00 4.24 C ATOM 157 NZ LYS A 10 -9.809 -7.069 -5.682 1.00 54.01 N ATOM 0 H LYS A 10 -9.926 -2.553 -9.012 1.00 61.13 H new ATOM 0 HA LYS A 10 -11.085 -3.777 -11.334 1.00 11.23 H new ATOM 0 HB2 LYS A 10 -11.971 -3.856 -8.424 1.00 3.32 H new ATOM 0 HB3 LYS A 10 -12.424 -4.989 -9.682 1.00 3.32 H new ATOM 0 HG2 LYS A 10 -10.504 -6.176 -9.481 1.00 1.42 H new ATOM 0 HG3 LYS A 10 -9.507 -4.740 -9.370 1.00 1.42 H new ATOM 0 HD2 LYS A 10 -9.505 -4.762 -7.095 1.00 33.01 H new ATOM 0 HD3 LYS A 10 -11.215 -5.130 -6.998 1.00 33.01 H new ATOM 0 HE2 LYS A 10 -10.740 -7.512 -7.533 1.00 4.24 H new ATOM 0 HE3 LYS A 10 -9.030 -7.149 -7.651 1.00 4.24 H new ATOM 0 HZ1 LYS A 10 -9.601 -8.070 -5.492 1.00 54.01 H new ATOM 0 HZ2 LYS A 10 -9.031 -6.480 -5.323 1.00 54.01 H new ATOM 0 HZ3 LYS A 10 -10.694 -6.803 -5.205 1.00 54.01 H new ATOM 171 N LYS A 11 -12.714 -1.402 -9.750 1.00 10.21 N ATOM 172 CA LYS A 11 -13.848 -0.490 -9.843 1.00 32.10 C ATOM 173 C LYS A 11 -13.377 0.946 -10.048 1.00 65.25 C ATOM 174 O LYS A 11 -13.430 1.474 -11.158 1.00 40.22 O ATOM 175 CB LYS A 11 -14.706 -0.580 -8.579 1.00 74.31 C ATOM 176 CG LYS A 11 -13.945 -1.072 -7.360 1.00 43.15 C ATOM 177 CD LYS A 11 -14.584 -0.587 -6.070 1.00 51.12 C ATOM 178 CE LYS A 11 -13.874 0.642 -5.524 1.00 52.51 C ATOM 179 NZ LYS A 11 -14.589 1.899 -5.879 1.00 53.43 N ATOM 0 H LYS A 11 -12.069 -1.196 -8.987 1.00 10.21 H new ATOM 0 HA LYS A 11 -14.448 -0.784 -10.705 1.00 32.10 H new ATOM 0 HB2 LYS A 11 -15.124 0.403 -8.363 1.00 74.31 H new ATOM 0 HB3 LYS A 11 -15.546 -1.249 -8.767 1.00 74.31 H new ATOM 0 HG2 LYS A 11 -13.914 -2.162 -7.365 1.00 43.15 H new ATOM 0 HG3 LYS A 11 -12.913 -0.724 -7.409 1.00 43.15 H new ATOM 0 HD2 LYS A 11 -15.634 -0.353 -6.248 1.00 51.12 H new ATOM 0 HD3 LYS A 11 -14.557 -1.384 -5.327 1.00 51.12 H new ATOM 0 HE2 LYS A 11 -13.794 0.563 -4.440 1.00 52.51 H new ATOM 0 HE3 LYS A 11 -12.858 0.679 -5.917 1.00 52.51 H new ATOM 0 HZ1 LYS A 11 -14.074 2.714 -5.489 1.00 53.43 H new ATOM 0 HZ2 LYS A 11 -14.643 1.987 -6.914 1.00 53.43 H new ATOM 0 HZ3 LYS A 11 -15.550 1.875 -5.483 1.00 53.43 H new ATOM 193 N GLY A 12 -12.913 1.572 -8.971 1.00 32.02 N ATOM 194 CA GLY A 12 -12.438 2.940 -9.055 1.00 44.51 C ATOM 195 C GLY A 12 -10.925 3.026 -9.118 1.00 75.12 C ATOM 196 O GLY A 12 -10.258 3.097 -8.086 1.00 63.21 O ATOM 0 H GLY A 12 -12.858 1.156 -8.041 1.00 32.02 H new ATOM 0 HA2 GLY A 12 -12.863 3.415 -9.939 1.00 44.51 H new ATOM 0 HA3 GLY A 12 -12.795 3.499 -8.190 1.00 44.51 H new ATOM 200 N ILE A 13 -10.384 3.018 -10.332 1.00 32.54 N ATOM 201 CA ILE A 13 -8.941 3.094 -10.524 1.00 54.15 C ATOM 202 C ILE A 13 -8.471 4.543 -10.587 1.00 53.43 C ATOM 203 O ILE A 13 -7.335 4.854 -10.233 1.00 41.32 O ATOM 204 CB ILE A 13 -8.506 2.369 -11.812 1.00 32.25 C ATOM 205 CG1 ILE A 13 -7.024 1.996 -11.736 1.00 72.34 C ATOM 206 CG2 ILE A 13 -8.777 3.241 -13.028 1.00 74.24 C ATOM 207 CD1 ILE A 13 -6.136 2.872 -12.592 1.00 13.23 C ATOM 0 H ILE A 13 -10.923 2.960 -11.196 1.00 32.54 H new ATOM 0 HA ILE A 13 -8.482 2.602 -9.667 1.00 54.15 H new ATOM 0 HB ILE A 13 -9.088 1.453 -11.911 1.00 32.25 H new ATOM 0 HG12 ILE A 13 -6.694 2.061 -10.699 1.00 72.34 H new ATOM 0 HG13 ILE A 13 -6.903 0.958 -12.045 1.00 72.34 H new ATOM 0 HG21 ILE A 13 -8.464 2.715 -13.930 1.00 74.24 H new ATOM 0 HG22 ILE A 13 -9.843 3.461 -13.087 1.00 74.24 H new ATOM 0 HG23 ILE A 13 -8.218 4.173 -12.939 1.00 74.24 H new ATOM 0 HD11 ILE A 13 -5.100 2.550 -12.489 1.00 13.23 H new ATOM 0 HD12 ILE A 13 -6.440 2.789 -13.635 1.00 13.23 H new ATOM 0 HD13 ILE A 13 -6.228 3.909 -12.269 1.00 13.23 H new ATOM 219 N GLY A 14 -9.355 5.428 -11.039 1.00 75.33 N ATOM 220 CA GLY A 14 -9.013 6.834 -11.139 1.00 12.54 C ATOM 221 C GLY A 14 -8.670 7.444 -9.794 1.00 11.11 C ATOM 222 O GLY A 14 -8.283 8.610 -9.714 1.00 33.52 O ATOM 0 H GLY A 14 -10.302 5.195 -11.338 1.00 75.33 H new ATOM 0 HA2 GLY A 14 -8.166 6.952 -11.815 1.00 12.54 H new ATOM 0 HA3 GLY A 14 -9.849 7.378 -11.579 1.00 12.54 H new ATOM 226 N ALA A 15 -8.813 6.655 -8.734 1.00 74.23 N ATOM 227 CA ALA A 15 -8.516 7.124 -7.387 1.00 25.44 C ATOM 228 C ALA A 15 -7.067 6.831 -7.011 1.00 61.42 C ATOM 229 O ALA A 15 -6.362 7.697 -6.493 1.00 62.34 O ATOM 230 CB ALA A 15 -9.463 6.482 -6.383 1.00 42.54 C ATOM 0 H ALA A 15 -9.133 5.688 -8.783 1.00 74.23 H new ATOM 0 HA ALA A 15 -8.659 8.204 -7.366 1.00 25.44 H new ATOM 0 HB1 ALA A 15 -9.229 6.842 -5.381 1.00 42.54 H new ATOM 0 HB2 ALA A 15 -10.491 6.745 -6.633 1.00 42.54 H new ATOM 0 HB3 ALA A 15 -9.348 5.399 -6.416 1.00 42.54 H new ATOM 236 N VAL A 16 -6.629 5.604 -7.275 1.00 24.42 N ATOM 237 CA VAL A 16 -5.263 5.196 -6.965 1.00 14.42 C ATOM 238 C VAL A 16 -4.274 5.786 -7.964 1.00 21.52 C ATOM 239 O VAL A 16 -3.282 6.406 -7.580 1.00 1.45 O ATOM 240 CB VAL A 16 -5.122 3.663 -6.962 1.00 61.34 C ATOM 241 CG1 VAL A 16 -3.757 3.253 -6.432 1.00 25.02 C ATOM 242 CG2 VAL A 16 -6.234 3.027 -6.143 1.00 34.25 C ATOM 0 H VAL A 16 -7.200 4.875 -7.703 1.00 24.42 H new ATOM 0 HA VAL A 16 -5.037 5.575 -5.968 1.00 14.42 H new ATOM 0 HB VAL A 16 -5.209 3.306 -7.988 1.00 61.34 H new ATOM 0 HG11 VAL A 16 -3.676 2.166 -6.437 1.00 25.02 H new ATOM 0 HG12 VAL A 16 -2.978 3.678 -7.065 1.00 25.02 H new ATOM 0 HG13 VAL A 16 -3.637 3.621 -5.413 1.00 25.02 H new ATOM 0 HG21 VAL A 16 -6.118 1.943 -6.152 1.00 34.25 H new ATOM 0 HG22 VAL A 16 -6.182 3.389 -5.116 1.00 34.25 H new ATOM 0 HG23 VAL A 16 -7.200 3.292 -6.573 1.00 34.25 H new ATOM 252 N LEU A 17 -4.550 5.588 -9.248 1.00 61.41 N ATOM 253 CA LEU A 17 -3.684 6.100 -10.305 1.00 32.15 C ATOM 254 C LEU A 17 -3.577 7.620 -10.232 1.00 33.22 C ATOM 255 O LEU A 17 -2.606 8.208 -10.708 1.00 54.50 O ATOM 256 CB LEU A 17 -4.216 5.680 -11.676 1.00 33.33 C ATOM 257 CG LEU A 17 -3.224 5.765 -12.836 1.00 22.12 C ATOM 258 CD1 LEU A 17 -3.613 4.798 -13.943 1.00 41.03 C ATOM 259 CD2 LEU A 17 -3.148 7.188 -13.370 1.00 33.13 C ATOM 0 H LEU A 17 -5.367 5.077 -9.583 1.00 61.41 H new ATOM 0 HA LEU A 17 -2.690 5.677 -10.163 1.00 32.15 H new ATOM 0 HB2 LEU A 17 -4.574 4.653 -11.605 1.00 33.33 H new ATOM 0 HB3 LEU A 17 -5.078 6.303 -11.915 1.00 33.33 H new ATOM 0 HG LEU A 17 -2.238 5.484 -12.467 1.00 22.12 H new ATOM 0 HD11 LEU A 17 -2.895 4.873 -14.760 1.00 41.03 H new ATOM 0 HD12 LEU A 17 -3.614 3.780 -13.553 1.00 41.03 H new ATOM 0 HD13 LEU A 17 -4.608 5.047 -14.310 1.00 41.03 H new ATOM 0 HD21 LEU A 17 -2.437 7.229 -14.195 1.00 33.13 H new ATOM 0 HD22 LEU A 17 -4.132 7.497 -13.723 1.00 33.13 H new ATOM 0 HD23 LEU A 17 -2.821 7.858 -12.575 1.00 33.13 H new ATOM 271 N LYS A 18 -4.581 8.250 -9.631 1.00 4.13 N ATOM 272 CA LYS A 18 -4.599 9.701 -9.491 1.00 53.44 C ATOM 273 C LYS A 18 -3.700 10.149 -8.343 1.00 54.43 C ATOM 274 O LYS A 18 -2.943 11.111 -8.473 1.00 51.25 O ATOM 275 CB LYS A 18 -6.029 10.193 -9.256 1.00 11.44 C ATOM 276 CG LYS A 18 -6.113 11.663 -8.880 1.00 25.32 C ATOM 277 CD LYS A 18 -7.508 12.040 -8.412 1.00 10.21 C ATOM 278 CE LYS A 18 -8.572 11.554 -9.384 1.00 13.03 C ATOM 279 NZ LYS A 18 -9.632 12.577 -9.602 1.00 75.43 N ATOM 0 H LYS A 18 -5.393 7.778 -9.233 1.00 4.13 H new ATOM 0 HA LYS A 18 -4.219 10.135 -10.416 1.00 53.44 H new ATOM 0 HB2 LYS A 18 -6.616 10.024 -10.159 1.00 11.44 H new ATOM 0 HB3 LYS A 18 -6.484 9.598 -8.464 1.00 11.44 H new ATOM 0 HG2 LYS A 18 -5.393 11.879 -8.091 1.00 25.32 H new ATOM 0 HG3 LYS A 18 -5.839 12.275 -9.739 1.00 25.32 H new ATOM 0 HD2 LYS A 18 -7.691 11.611 -7.427 1.00 10.21 H new ATOM 0 HD3 LYS A 18 -7.577 13.123 -8.306 1.00 10.21 H new ATOM 0 HE2 LYS A 18 -8.106 11.305 -10.337 1.00 13.03 H new ATOM 0 HE3 LYS A 18 -9.024 10.639 -9.001 1.00 13.03 H new ATOM 0 HZ1 LYS A 18 -10.338 12.208 -10.270 1.00 75.43 H new ATOM 0 HZ2 LYS A 18 -10.094 12.797 -8.696 1.00 75.43 H new ATOM 0 HZ3 LYS A 18 -9.205 13.442 -9.992 1.00 75.43 H new ATOM 293 N VAL A 19 -3.788 9.445 -7.219 1.00 52.14 N ATOM 294 CA VAL A 19 -2.981 9.769 -6.049 1.00 61.22 C ATOM 295 C VAL A 19 -1.549 9.274 -6.216 1.00 23.43 C ATOM 296 O VAL A 19 -0.597 9.945 -5.814 1.00 33.24 O ATOM 297 CB VAL A 19 -3.578 9.157 -4.768 1.00 74.23 C ATOM 298 CG1 VAL A 19 -4.939 9.767 -4.469 1.00 52.12 C ATOM 299 CG2 VAL A 19 -3.680 7.645 -4.898 1.00 71.51 C ATOM 0 H VAL A 19 -4.410 8.646 -7.094 1.00 52.14 H new ATOM 0 HA VAL A 19 -2.979 10.855 -5.957 1.00 61.22 H new ATOM 0 HB VAL A 19 -2.914 9.383 -3.934 1.00 74.23 H new ATOM 0 HG11 VAL A 19 -5.345 9.322 -3.561 1.00 52.12 H new ATOM 0 HG12 VAL A 19 -4.833 10.843 -4.330 1.00 52.12 H new ATOM 0 HG13 VAL A 19 -5.615 9.573 -5.302 1.00 52.12 H new ATOM 0 HG21 VAL A 19 -4.104 7.229 -3.984 1.00 71.51 H new ATOM 0 HG22 VAL A 19 -4.322 7.395 -5.742 1.00 71.51 H new ATOM 0 HG23 VAL A 19 -2.687 7.226 -5.061 1.00 71.51 H new ATOM 309 N LEU A 20 -1.402 8.095 -6.811 1.00 45.43 N ATOM 310 CA LEU A 20 -0.084 7.509 -7.032 1.00 51.03 C ATOM 311 C LEU A 20 0.809 8.459 -7.823 1.00 41.34 C ATOM 312 O LEU A 20 2.036 8.381 -7.751 1.00 60.13 O ATOM 313 CB LEU A 20 -0.215 6.177 -7.774 1.00 3.51 C ATOM 314 CG LEU A 20 -0.163 4.919 -6.907 1.00 62.33 C ATOM 315 CD1 LEU A 20 1.273 4.591 -6.527 1.00 12.52 C ATOM 316 CD2 LEU A 20 -1.020 5.093 -5.662 1.00 71.32 C ATOM 0 H LEU A 20 -2.178 7.526 -7.149 1.00 45.43 H new ATOM 0 HA LEU A 20 0.376 7.333 -6.060 1.00 51.03 H new ATOM 0 HB2 LEU A 20 -1.158 6.179 -8.320 1.00 3.51 H new ATOM 0 HB3 LEU A 20 0.582 6.117 -8.515 1.00 3.51 H new ATOM 0 HG LEU A 20 -0.563 4.086 -7.485 1.00 62.33 H new ATOM 0 HD11 LEU A 20 1.290 3.693 -5.910 1.00 12.52 H new ATOM 0 HD12 LEU A 20 1.859 4.422 -7.430 1.00 12.52 H new ATOM 0 HD13 LEU A 20 1.701 5.423 -5.968 1.00 12.52 H new ATOM 0 HD21 LEU A 20 -0.971 4.188 -5.057 1.00 71.32 H new ATOM 0 HD22 LEU A 20 -0.651 5.938 -5.081 1.00 71.32 H new ATOM 0 HD23 LEU A 20 -2.054 5.278 -5.955 1.00 71.32 H new ATOM 328 N THR A 21 0.186 9.359 -8.578 1.00 13.23 N ATOM 329 CA THR A 21 0.923 10.326 -9.381 1.00 63.44 C ATOM 330 C THR A 21 1.345 11.529 -8.545 1.00 74.43 C ATOM 331 O THR A 21 2.241 12.281 -8.928 1.00 52.42 O ATOM 332 CB THR A 21 0.087 10.815 -10.579 1.00 63.32 C ATOM 333 OG1 THR A 21 -0.419 9.694 -11.313 1.00 53.31 O ATOM 334 CG2 THR A 21 0.922 11.694 -11.498 1.00 54.13 C ATOM 0 H THR A 21 -0.828 9.438 -8.650 1.00 13.23 H new ATOM 0 HA THR A 21 1.812 9.816 -9.752 1.00 63.44 H new ATOM 0 HB THR A 21 -0.746 11.405 -10.197 1.00 63.32 H new ATOM 0 HG1 THR A 21 -1.220 9.346 -10.868 1.00 53.31 H new ATOM 0 HG21 THR A 21 0.311 12.027 -12.337 1.00 54.13 H new ATOM 0 HG22 THR A 21 1.282 12.561 -10.944 1.00 54.13 H new ATOM 0 HG23 THR A 21 1.772 11.124 -11.873 1.00 54.13 H new ATOM 342 N THR A 22 0.693 11.705 -7.400 1.00 21.12 N ATOM 343 CA THR A 22 1.000 12.817 -6.509 1.00 51.03 C ATOM 344 C THR A 22 2.218 12.510 -5.646 1.00 1.01 C ATOM 345 O THR A 22 2.841 13.414 -5.091 1.00 23.24 O ATOM 346 CB THR A 22 -0.193 13.149 -5.594 1.00 14.42 C ATOM 347 OG1 THR A 22 -1.357 13.419 -6.384 1.00 3.21 O ATOM 348 CG2 THR A 22 0.118 14.351 -4.714 1.00 31.53 C ATOM 0 H THR A 22 -0.051 11.092 -7.068 1.00 21.12 H new ATOM 0 HA THR A 22 1.214 13.679 -7.141 1.00 51.03 H new ATOM 0 HB THR A 22 -0.381 12.288 -4.953 1.00 14.42 H new ATOM 0 HG1 THR A 22 -2.111 13.627 -5.794 1.00 3.21 H new ATOM 0 HG21 THR A 22 -0.739 14.567 -4.076 1.00 31.53 H new ATOM 0 HG22 THR A 22 0.986 14.132 -4.093 1.00 31.53 H new ATOM 0 HG23 THR A 22 0.330 15.216 -5.342 1.00 31.53 H new ATOM 356 N GLY A 23 2.553 11.228 -5.538 1.00 23.24 N ATOM 357 CA GLY A 23 3.697 10.825 -4.740 1.00 71.12 C ATOM 358 C GLY A 23 4.797 10.203 -5.577 1.00 71.41 C ATOM 359 O GLY A 23 5.953 10.149 -5.156 1.00 21.13 O ATOM 0 H GLY A 23 2.053 10.461 -5.988 1.00 23.24 H new ATOM 0 HA2 GLY A 23 4.093 11.693 -4.213 1.00 71.12 H new ATOM 0 HA3 GLY A 23 3.374 10.112 -3.982 1.00 71.12 H new ATOM 363 N LEU A 24 4.438 9.729 -6.765 1.00 40.33 N ATOM 364 CA LEU A 24 5.403 9.105 -7.664 1.00 3.42 C ATOM 365 C LEU A 24 5.775 10.049 -8.803 1.00 62.44 C ATOM 366 O LEU A 24 4.931 10.414 -9.621 1.00 14.54 O ATOM 367 CB LEU A 24 4.835 7.803 -8.230 1.00 22.35 C ATOM 368 CG LEU A 24 5.860 6.736 -8.616 1.00 71.42 C ATOM 369 CD1 LEU A 24 5.516 5.405 -7.966 1.00 21.25 C ATOM 370 CD2 LEU A 24 5.932 6.589 -10.129 1.00 71.12 C ATOM 0 H LEU A 24 3.486 9.765 -7.128 1.00 40.33 H new ATOM 0 HA LEU A 24 6.304 8.882 -7.092 1.00 3.42 H new ATOM 0 HB2 LEU A 24 4.155 7.376 -7.493 1.00 22.35 H new ATOM 0 HB3 LEU A 24 4.240 8.042 -9.111 1.00 22.35 H new ATOM 0 HG LEU A 24 6.838 7.052 -8.254 1.00 71.42 H new ATOM 0 HD11 LEU A 24 6.256 4.658 -8.252 1.00 21.25 H new ATOM 0 HD12 LEU A 24 5.516 5.519 -6.882 1.00 21.25 H new ATOM 0 HD13 LEU A 24 4.529 5.083 -8.297 1.00 21.25 H new ATOM 0 HD21 LEU A 24 6.666 5.826 -10.386 1.00 71.12 H new ATOM 0 HD22 LEU A 24 4.955 6.296 -10.513 1.00 71.12 H new ATOM 0 HD23 LEU A 24 6.227 7.540 -10.573 1.00 71.12 H new TER 382 LEU A 24