USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 88:sc= 0.525 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.288 1.470 -2.938 1.00 42.25 N ATOM 18 CA LYS A 2 3.714 2.780 -3.417 1.00 65.35 C ATOM 19 C LYS A 2 2.567 3.504 -4.115 1.00 65.43 C ATOM 20 O LYS A 2 2.597 4.723 -4.276 1.00 74.13 O ATOM 21 CB LYS A 2 4.898 2.634 -4.376 1.00 43.33 C ATOM 22 CG LYS A 2 4.499 2.186 -5.772 1.00 25.45 C ATOM 23 CD LYS A 2 4.237 3.371 -6.685 1.00 2.21 C ATOM 24 CE LYS A 2 4.333 2.977 -8.151 1.00 14.31 C ATOM 25 NZ LYS A 2 5.083 3.986 -8.949 1.00 12.32 N ATOM 0 HA LYS A 2 4.022 3.372 -2.555 1.00 65.35 H new ATOM 0 HB2 LYS A 2 5.419 3.589 -4.445 1.00 43.33 H new ATOM 0 HB3 LYS A 2 5.604 1.915 -3.961 1.00 43.33 H new ATOM 0 HG2 LYS A 2 5.290 1.567 -6.196 1.00 25.45 H new ATOM 0 HG3 LYS A 2 3.605 1.566 -5.714 1.00 25.45 H new ATOM 0 HD2 LYS A 2 3.246 3.777 -6.480 1.00 2.21 H new ATOM 0 HD3 LYS A 2 4.956 4.162 -6.472 1.00 2.21 H new ATOM 0 HE2 LYS A 2 4.826 2.008 -8.235 1.00 14.31 H new ATOM 0 HE3 LYS A 2 3.330 2.861 -8.562 1.00 14.31 H new ATOM 0 HZ1 LYS A 2 5.126 3.681 -9.942 1.00 12.32 H new ATOM 0 HZ2 LYS A 2 4.599 4.905 -8.890 1.00 12.32 H new ATOM 0 HZ3 LYS A 2 6.048 4.078 -8.573 1.00 12.32 H new ATOM 39 N GLY A 3 1.557 2.744 -4.527 1.00 32.32 N ATOM 40 CA GLY A 3 0.414 3.331 -5.201 1.00 72.11 C ATOM 41 C GLY A 3 -0.379 4.256 -4.299 1.00 50.03 C ATOM 42 O GLY A 3 -0.906 5.273 -4.751 1.00 5.11 O ATOM 0 H GLY A 3 1.510 1.732 -4.406 1.00 32.32 H new ATOM 0 HA2 GLY A 3 0.757 3.886 -6.074 1.00 72.11 H new ATOM 0 HA3 GLY A 3 -0.237 2.536 -5.564 1.00 72.11 H new ATOM 46 N ARG A 4 -0.466 3.902 -3.021 1.00 52.41 N ATOM 47 CA ARG A 4 -1.203 4.707 -2.054 1.00 52.13 C ATOM 48 C ARG A 4 -0.514 6.049 -1.826 1.00 51.32 C ATOM 49 O ARG A 4 -1.172 7.084 -1.712 1.00 4.14 O ATOM 50 CB ARG A 4 -1.333 3.957 -0.728 1.00 34.53 C ATOM 51 CG ARG A 4 -2.466 2.943 -0.710 1.00 61.10 C ATOM 52 CD ARG A 4 -3.823 3.622 -0.816 1.00 24.34 C ATOM 53 NE ARG A 4 -4.599 3.487 0.414 1.00 11.20 N ATOM 54 CZ ARG A 4 -5.260 2.385 0.749 1.00 22.41 C ATOM 55 NH1 ARG A 4 -5.238 1.326 -0.049 1.00 41.22 N ATOM 56 NH2 ARG A 4 -5.944 2.339 1.885 1.00 1.01 N ATOM 0 H ARG A 4 -0.036 3.063 -2.631 1.00 52.41 H new ATOM 0 HA ARG A 4 -2.198 4.893 -2.458 1.00 52.13 H new ATOM 0 HB2 ARG A 4 -0.395 3.444 -0.517 1.00 34.53 H new ATOM 0 HB3 ARG A 4 -1.490 4.678 0.074 1.00 34.53 H new ATOM 0 HG2 ARG A 4 -2.343 2.243 -1.536 1.00 61.10 H new ATOM 0 HG3 ARG A 4 -2.420 2.361 0.210 1.00 61.10 H new ATOM 0 HD2 ARG A 4 -3.683 4.679 -1.042 1.00 24.34 H new ATOM 0 HD3 ARG A 4 -4.381 3.189 -1.646 1.00 24.34 H new ATOM 0 HE ARG A 4 -4.635 4.283 1.051 1.00 11.20 H new ATOM 0 HH11 ARG A 4 -4.712 1.357 -0.923 1.00 41.22 H new ATOM 0 HH12 ARG A 4 -5.747 0.481 0.211 1.00 41.22 H new ATOM 0 HH21 ARG A 4 -5.963 3.151 2.502 1.00 1.01 H new ATOM 0 HH22 ARG A 4 -6.451 1.492 2.141 1.00 1.01 H new ATOM 70 N ILE A 5 0.813 6.024 -1.761 1.00 32.52 N ATOM 71 CA ILE A 5 1.590 7.238 -1.547 1.00 23.21 C ATOM 72 C ILE A 5 1.865 7.954 -2.865 1.00 31.01 C ATOM 73 O ILE A 5 2.176 9.145 -2.883 1.00 21.01 O ATOM 74 CB ILE A 5 2.931 6.933 -0.852 1.00 54.02 C ATOM 75 CG1 ILE A 5 3.644 8.234 -0.479 1.00 11.20 C ATOM 76 CG2 ILE A 5 3.811 6.079 -1.752 1.00 3.00 C ATOM 77 CD1 ILE A 5 4.161 8.253 0.942 1.00 2.44 C ATOM 0 H ILE A 5 1.372 5.176 -1.854 1.00 32.52 H new ATOM 0 HA ILE A 5 0.994 7.884 -0.902 1.00 23.21 H new ATOM 0 HB ILE A 5 2.731 6.375 0.063 1.00 54.02 H new ATOM 0 HG12 ILE A 5 4.478 8.391 -1.163 1.00 11.20 H new ATOM 0 HG13 ILE A 5 2.957 9.068 -0.618 1.00 11.20 H new ATOM 0 HG21 ILE A 5 4.755 5.872 -1.248 1.00 3.00 H new ATOM 0 HG22 ILE A 5 3.303 5.140 -1.972 1.00 3.00 H new ATOM 0 HG23 ILE A 5 4.006 6.613 -2.682 1.00 3.00 H new ATOM 0 HD11 ILE A 5 4.655 9.205 1.137 1.00 2.44 H new ATOM 0 HD12 ILE A 5 3.328 8.128 1.634 1.00 2.44 H new ATOM 0 HD13 ILE A 5 4.873 7.440 1.081 1.00 2.44 H new ATOM 89 N ASP A 6 1.746 7.221 -3.966 1.00 71.31 N ATOM 90 CA ASP A 6 1.978 7.786 -5.290 1.00 44.21 C ATOM 91 C ASP A 6 0.887 8.789 -5.652 1.00 60.31 C ATOM 92 O ASP A 6 1.151 9.803 -6.297 1.00 24.11 O ATOM 93 CB ASP A 6 2.036 6.675 -6.340 1.00 1.13 C ATOM 94 CG ASP A 6 1.932 7.209 -7.755 1.00 12.44 C ATOM 95 OD1 ASP A 6 0.798 7.471 -8.208 1.00 72.24 O ATOM 96 OD2 ASP A 6 2.984 7.367 -8.408 1.00 20.00 O ATOM 0 H ASP A 6 1.490 6.234 -3.968 1.00 71.31 H new ATOM 0 HA ASP A 6 2.935 8.308 -5.272 1.00 44.21 H new ATOM 0 HB2 ASP A 6 2.970 6.124 -6.231 1.00 1.13 H new ATOM 0 HB3 ASP A 6 1.226 5.968 -6.161 1.00 1.13 H new ATOM 101 N ALA A 7 -0.340 8.497 -5.233 1.00 70.34 N ATOM 102 CA ALA A 7 -1.471 9.373 -5.513 1.00 31.33 C ATOM 103 C ALA A 7 -1.244 10.765 -4.933 1.00 22.54 C ATOM 104 O ALA A 7 -1.285 11.772 -5.639 1.00 42.10 O ATOM 105 CB ALA A 7 -2.754 8.771 -4.959 1.00 31.03 C ATOM 0 H ALA A 7 -0.576 7.661 -4.699 1.00 70.34 H new ATOM 0 HA ALA A 7 -1.565 9.470 -6.595 1.00 31.33 H new ATOM 0 HB1 ALA A 7 -3.591 9.435 -5.175 1.00 31.03 H new ATOM 0 HB2 ALA A 7 -2.931 7.801 -5.424 1.00 31.03 H new ATOM 0 HB3 ALA A 7 -2.660 8.644 -3.880 1.00 31.03 H new ATOM 111 N PRO A 8 -0.999 10.825 -3.615 1.00 61.32 N ATOM 112 CA PRO A 8 -0.760 12.088 -2.911 1.00 55.33 C ATOM 113 C PRO A 8 0.576 12.718 -3.288 1.00 10.41 C ATOM 114 O PRO A 8 0.728 13.940 -3.258 1.00 34.11 O ATOM 115 CB PRO A 8 -0.762 11.678 -1.436 1.00 43.45 C ATOM 116 CG PRO A 8 -0.371 10.241 -1.443 1.00 33.34 C ATOM 117 CD PRO A 8 -0.935 9.664 -2.712 1.00 33.24 C ATOM 0 HA PRO A 8 -1.508 12.841 -3.159 1.00 55.33 H new ATOM 0 HB2 PRO A 8 -0.059 12.277 -0.857 1.00 43.45 H new ATOM 0 HB3 PRO A 8 -1.745 11.819 -0.987 1.00 43.45 H new ATOM 0 HG2 PRO A 8 0.713 10.131 -1.413 1.00 33.34 H new ATOM 0 HG3 PRO A 8 -0.768 9.724 -0.569 1.00 33.34 H new ATOM 0 HD2 PRO A 8 -0.297 8.877 -3.114 1.00 33.24 H new ATOM 0 HD3 PRO A 8 -1.920 9.225 -2.551 1.00 33.24 H new ATOM 125 N ASP A 9 1.542 11.878 -3.643 1.00 12.24 N ATOM 126 CA ASP A 9 2.866 12.354 -4.027 1.00 31.52 C ATOM 127 C ASP A 9 2.871 12.838 -5.473 1.00 74.04 C ATOM 128 O ASP A 9 3.776 13.557 -5.895 1.00 45.32 O ATOM 129 CB ASP A 9 3.902 11.244 -3.844 1.00 64.22 C ATOM 130 CG ASP A 9 5.304 11.696 -4.202 1.00 43.35 C ATOM 131 OD1 ASP A 9 5.993 12.249 -3.319 1.00 73.05 O ATOM 132 OD2 ASP A 9 5.713 11.499 -5.366 1.00 73.32 O ATOM 0 H ASP A 9 1.433 10.864 -3.673 1.00 12.24 H new ATOM 0 HA ASP A 9 3.125 13.193 -3.381 1.00 31.52 H new ATOM 0 HB2 ASP A 9 3.886 10.904 -2.809 1.00 64.22 H new ATOM 0 HB3 ASP A 9 3.629 10.390 -4.464 1.00 64.22 H new ATOM 137 N PHE A 10 1.853 12.438 -6.229 1.00 45.13 N ATOM 138 CA PHE A 10 1.741 12.830 -7.630 1.00 23.45 C ATOM 139 C PHE A 10 1.718 14.349 -7.769 1.00 61.12 C ATOM 140 O PHE A 10 2.515 14.943 -8.496 1.00 12.11 O ATOM 141 CB PHE A 10 0.477 12.230 -8.249 1.00 64.21 C ATOM 142 CG PHE A 10 0.730 11.497 -9.536 1.00 1.13 C ATOM 143 CD1 PHE A 10 1.568 10.394 -9.567 1.00 40.11 C ATOM 144 CD2 PHE A 10 0.130 11.912 -10.714 1.00 21.22 C ATOM 145 CE1 PHE A 10 1.803 9.717 -10.749 1.00 55.33 C ATOM 146 CE2 PHE A 10 0.360 11.239 -11.899 1.00 24.22 C ATOM 147 CZ PHE A 10 1.199 10.141 -11.917 1.00 14.02 C ATOM 0 H PHE A 10 1.094 11.843 -5.895 1.00 45.13 H new ATOM 0 HA PHE A 10 2.613 12.448 -8.160 1.00 23.45 H new ATOM 0 HB2 PHE A 10 0.021 11.545 -7.534 1.00 64.21 H new ATOM 0 HB3 PHE A 10 -0.243 13.028 -8.430 1.00 64.21 H new ATOM 0 HD1 PHE A 10 2.043 10.059 -8.657 1.00 40.11 H new ATOM 0 HD2 PHE A 10 -0.525 12.771 -10.706 1.00 21.22 H new ATOM 0 HE1 PHE A 10 2.458 8.858 -10.759 1.00 55.33 H new ATOM 0 HE2 PHE A 10 -0.116 11.571 -12.810 1.00 24.22 H new ATOM 0 HZ PHE A 10 1.382 9.615 -12.842 1.00 14.02 H new ATOM 157 N PRO A 11 0.782 14.994 -7.057 1.00 62.21 N ATOM 158 CA PRO A 11 0.632 16.452 -7.084 1.00 74.33 C ATOM 159 C PRO A 11 1.789 17.167 -6.395 1.00 54.03 C ATOM 160 O PRO A 11 2.116 18.305 -6.731 1.00 53.14 O ATOM 161 CB PRO A 11 -0.674 16.688 -6.321 1.00 21.24 C ATOM 162 CG PRO A 11 -0.807 15.506 -5.424 1.00 32.41 C ATOM 163 CD PRO A 11 -0.201 14.349 -6.170 1.00 2.41 C ATOM 0 HA PRO A 11 0.624 16.842 -8.102 1.00 74.33 H new ATOM 0 HB2 PRO A 11 -0.637 17.616 -5.750 1.00 21.24 H new ATOM 0 HB3 PRO A 11 -1.522 16.766 -7.002 1.00 21.24 H new ATOM 0 HG2 PRO A 11 -0.291 15.674 -4.479 1.00 32.41 H new ATOM 0 HG3 PRO A 11 -1.853 15.312 -5.186 1.00 32.41 H new ATOM 0 HD2 PRO A 11 0.274 13.638 -5.493 1.00 2.41 H new ATOM 0 HD3 PRO A 11 -0.952 13.798 -6.736 1.00 2.41 H new ATOM 171 N SER A 12 2.405 16.492 -5.430 1.00 12.20 N ATOM 172 CA SER A 12 3.524 17.065 -4.691 1.00 51.22 C ATOM 173 C SER A 12 4.826 16.909 -5.471 1.00 1.43 C ATOM 174 O SER A 12 5.812 17.594 -5.197 1.00 52.24 O ATOM 175 CB SER A 12 3.653 16.397 -3.321 1.00 3.30 C ATOM 176 OG SER A 12 2.398 16.328 -2.667 1.00 22.22 O ATOM 0 H SER A 12 2.148 15.548 -5.142 1.00 12.20 H new ATOM 0 HA SER A 12 3.330 18.128 -4.551 1.00 51.22 H new ATOM 0 HB2 SER A 12 4.061 15.393 -3.439 1.00 3.30 H new ATOM 0 HB3 SER A 12 4.357 16.956 -2.705 1.00 3.30 H new ATOM 0 HG SER A 12 1.935 15.507 -2.934 1.00 22.22 H new ATOM 182 N SER A 13 4.822 16.003 -6.443 1.00 14.01 N ATOM 183 CA SER A 13 6.003 15.753 -7.261 1.00 11.25 C ATOM 184 C SER A 13 6.461 17.030 -7.959 1.00 15.35 C ATOM 185 O SER A 13 7.621 17.433 -7.874 1.00 31.11 O ATOM 186 CB SER A 13 5.711 14.668 -8.298 1.00 74.14 C ATOM 187 OG SER A 13 6.739 13.694 -8.321 1.00 63.51 O ATOM 0 H SER A 13 4.014 15.429 -6.684 1.00 14.01 H new ATOM 0 HA SER A 13 6.803 15.412 -6.604 1.00 11.25 H new ATOM 0 HB2 SER A 13 4.758 14.190 -8.070 1.00 74.14 H new ATOM 0 HB3 SER A 13 5.613 15.121 -9.285 1.00 74.14 H new ATOM 0 HG SER A 13 6.527 13.011 -8.991 1.00 63.51 H new ATOM 193 N PRO A 14 5.527 17.684 -8.666 1.00 60.20 N ATOM 194 CA PRO A 14 5.809 18.925 -9.393 1.00 5.34 C ATOM 195 C PRO A 14 6.062 20.101 -8.455 1.00 63.01 C ATOM 196 O PRO A 14 6.731 21.067 -8.822 1.00 55.01 O ATOM 197 CB PRO A 14 4.535 19.156 -10.209 1.00 1.54 C ATOM 198 CG PRO A 14 3.465 18.454 -9.447 1.00 12.24 C ATOM 199 CD PRO A 14 4.124 17.262 -8.811 1.00 32.54 C ATOM 0 HA PRO A 14 6.711 18.846 -10.000 1.00 5.34 H new ATOM 0 HB2 PRO A 14 4.317 20.219 -10.310 1.00 1.54 H new ATOM 0 HB3 PRO A 14 4.632 18.753 -11.217 1.00 1.54 H new ATOM 0 HG2 PRO A 14 3.030 19.109 -8.692 1.00 12.24 H new ATOM 0 HG3 PRO A 14 2.654 18.146 -10.107 1.00 12.24 H new ATOM 0 HD2 PRO A 14 3.675 17.022 -7.847 1.00 32.54 H new ATOM 0 HD3 PRO A 14 4.034 16.373 -9.435 1.00 32.54 H new ATOM 207 N ALA A 15 5.524 20.012 -7.243 1.00 63.22 N ATOM 208 CA ALA A 15 5.694 21.067 -6.252 1.00 41.44 C ATOM 209 C ALA A 15 7.052 20.963 -5.566 1.00 72.30 C ATOM 210 O ALA A 15 7.712 21.972 -5.318 1.00 52.33 O ATOM 211 CB ALA A 15 4.575 21.011 -5.224 1.00 34.34 C ATOM 0 H ALA A 15 4.967 19.220 -6.924 1.00 63.22 H new ATOM 0 HA ALA A 15 5.650 22.026 -6.768 1.00 41.44 H new ATOM 0 HB1 ALA A 15 4.715 21.805 -4.490 1.00 34.34 H new ATOM 0 HB2 ALA A 15 3.615 21.144 -5.723 1.00 34.34 H new ATOM 0 HB3 ALA A 15 4.592 20.044 -4.721 1.00 34.34 H new ATOM 217 N ILE A 16 7.462 19.736 -5.261 1.00 2.42 N ATOM 218 CA ILE A 16 8.742 19.501 -4.603 1.00 54.12 C ATOM 219 C ILE A 16 9.904 19.734 -5.562 1.00 52.35 C ATOM 220 O ILE A 16 10.930 20.302 -5.186 1.00 10.14 O ATOM 221 CB ILE A 16 8.832 18.069 -4.044 1.00 10.14 C ATOM 222 CG1 ILE A 16 7.904 17.910 -2.837 1.00 44.12 C ATOM 223 CG2 ILE A 16 10.267 17.739 -3.662 1.00 43.21 C ATOM 224 CD1 ILE A 16 7.344 16.513 -2.686 1.00 2.23 C ATOM 0 H ILE A 16 6.927 18.890 -5.459 1.00 2.42 H new ATOM 0 HA ILE A 16 8.808 20.210 -3.778 1.00 54.12 H new ATOM 0 HB ILE A 16 8.513 17.372 -4.819 1.00 10.14 H new ATOM 0 HG12 ILE A 16 8.450 18.174 -1.931 1.00 44.12 H new ATOM 0 HG13 ILE A 16 7.078 18.616 -2.928 1.00 44.12 H new ATOM 0 HG21 ILE A 16 10.314 16.724 -3.269 1.00 43.21 H new ATOM 0 HG22 ILE A 16 10.905 17.817 -4.542 1.00 43.21 H new ATOM 0 HG23 ILE A 16 10.611 18.439 -2.901 1.00 43.21 H new ATOM 0 HD11 ILE A 16 6.696 16.474 -1.811 1.00 2.23 H new ATOM 0 HD12 ILE A 16 6.770 16.253 -3.575 1.00 2.23 H new ATOM 0 HD13 ILE A 16 8.163 15.804 -2.563 1.00 2.23 H new ATOM 236 N LEU A 17 9.736 19.294 -6.805 1.00 12.44 N ATOM 237 CA LEU A 17 10.770 19.457 -7.820 1.00 63.33 C ATOM 238 C LEU A 17 10.892 20.916 -8.246 1.00 15.53 C ATOM 239 O LEU A 17 11.976 21.386 -8.588 1.00 10.03 O ATOM 240 CB LEU A 17 10.460 18.583 -9.037 1.00 14.20 C ATOM 241 CG LEU A 17 11.546 18.518 -10.111 1.00 53.04 C ATOM 242 CD1 LEU A 17 11.831 17.074 -10.496 1.00 14.45 C ATOM 243 CD2 LEU A 17 11.136 19.326 -11.334 1.00 13.21 C ATOM 0 H LEU A 17 8.894 18.822 -7.133 1.00 12.44 H new ATOM 0 HA LEU A 17 11.720 19.144 -7.387 1.00 63.33 H new ATOM 0 HB2 LEU A 17 10.260 17.569 -8.690 1.00 14.20 H new ATOM 0 HB3 LEU A 17 9.543 18.949 -9.498 1.00 14.20 H new ATOM 0 HG LEU A 17 12.459 18.951 -9.703 1.00 53.04 H new ATOM 0 HD11 LEU A 17 12.607 17.048 -11.262 1.00 14.45 H new ATOM 0 HD12 LEU A 17 12.169 16.523 -9.618 1.00 14.45 H new ATOM 0 HD13 LEU A 17 10.922 16.615 -10.885 1.00 14.45 H new ATOM 0 HD21 LEU A 17 11.921 19.268 -12.088 1.00 13.21 H new ATOM 0 HD22 LEU A 17 10.210 18.922 -11.743 1.00 13.21 H new ATOM 0 HD23 LEU A 17 10.983 20.367 -11.048 1.00 13.21 H new ATOM 255 N GLY A 18 9.770 21.630 -8.220 1.00 0.42 N ATOM 256 CA GLY A 18 9.773 23.030 -8.603 1.00 13.10 C ATOM 257 C GLY A 18 10.235 23.938 -7.480 1.00 73.32 C ATOM 258 O GLY A 18 10.794 25.007 -7.726 1.00 33.23 O ATOM 0 H GLY A 18 8.860 21.264 -7.941 1.00 0.42 H new ATOM 0 HA2 GLY A 18 10.424 23.166 -9.467 1.00 13.10 H new ATOM 0 HA3 GLY A 18 8.769 23.321 -8.912 1.00 13.10 H new ATOM 262 N LYS A 19 10.000 23.513 -6.243 1.00 71.34 N ATOM 263 CA LYS A 19 10.395 24.294 -5.077 1.00 60.15 C ATOM 264 C LYS A 19 11.878 24.108 -4.775 1.00 24.41 C ATOM 265 O LYS A 19 12.539 25.018 -4.275 1.00 74.03 O ATOM 266 CB LYS A 19 9.561 23.889 -3.860 1.00 54.21 C ATOM 267 CG LYS A 19 8.201 24.564 -3.803 1.00 1.00 C ATOM 268 CD LYS A 19 7.224 23.778 -2.946 1.00 33.44 C ATOM 269 CE LYS A 19 6.434 24.691 -2.020 1.00 25.41 C ATOM 270 NZ LYS A 19 7.197 25.020 -0.784 1.00 34.03 N ATOM 0 H LYS A 19 9.537 22.631 -6.022 1.00 71.34 H new ATOM 0 HA LYS A 19 10.216 25.346 -5.298 1.00 60.15 H new ATOM 0 HB2 LYS A 19 9.421 22.808 -3.869 1.00 54.21 H new ATOM 0 HB3 LYS A 19 10.116 24.131 -2.953 1.00 54.21 H new ATOM 0 HG2 LYS A 19 8.310 25.571 -3.401 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.801 24.665 -4.812 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.537 23.227 -3.588 1.00 33.44 H new ATOM 0 HD3 LYS A 19 7.768 23.041 -2.355 1.00 33.44 H new ATOM 0 HE2 LYS A 19 6.181 25.611 -2.546 1.00 25.41 H new ATOM 0 HE3 LYS A 19 5.494 24.209 -1.750 1.00 25.41 H new ATOM 0 HZ1 LYS A 19 6.626 25.644 -0.179 1.00 34.03 H new ATOM 0 HZ2 LYS A 19 7.417 24.144 -0.268 1.00 34.03 H new ATOM 0 HZ3 LYS A 19 8.082 25.502 -1.040 1.00 34.03 H new ATOM 284 N ALA A 20 12.396 22.923 -5.082 1.00 61.23 N ATOM 285 CA ALA A 20 13.802 22.619 -4.846 1.00 41.04 C ATOM 286 C ALA A 20 14.702 23.436 -5.767 1.00 62.23 C ATOM 287 O ALA A 20 15.809 23.819 -5.389 1.00 71.53 O ATOM 288 CB ALA A 20 14.060 21.132 -5.037 1.00 32.43 C ATOM 0 H ALA A 20 11.863 22.158 -5.495 1.00 61.23 H new ATOM 0 HA ALA A 20 14.038 22.888 -3.817 1.00 41.04 H new ATOM 0 HB1 ALA A 20 15.114 20.920 -4.858 1.00 32.43 H new ATOM 0 HB2 ALA A 20 13.451 20.564 -4.334 1.00 32.43 H new ATOM 0 HB3 ALA A 20 13.801 20.846 -6.056 1.00 32.43 H new ATOM 294 N ALA A 21 14.220 23.699 -6.978 1.00 21.44 N ATOM 295 CA ALA A 21 14.981 24.471 -7.952 1.00 0.12 C ATOM 296 C ALA A 21 15.040 25.943 -7.559 1.00 42.54 C ATOM 297 O ALA A 21 16.077 26.593 -7.699 1.00 1.23 O ATOM 298 CB ALA A 21 14.374 24.316 -9.338 1.00 51.43 C ATOM 0 H ALA A 21 13.306 23.388 -7.307 1.00 21.44 H new ATOM 0 HA ALA A 21 16.000 24.085 -7.969 1.00 0.12 H new ATOM 0 HB1 ALA A 21 14.952 24.898 -10.056 1.00 51.43 H new ATOM 0 HB2 ALA A 21 14.390 23.265 -9.627 1.00 51.43 H new ATOM 0 HB3 ALA A 21 13.344 24.674 -9.326 1.00 51.43 H new ATOM 304 N THR A 22 13.921 26.466 -7.068 1.00 74.13 N ATOM 305 CA THR A 22 13.845 27.862 -6.658 1.00 13.24 C ATOM 306 C THR A 22 14.436 28.059 -5.266 1.00 74.12 C ATOM 307 O THR A 22 14.857 29.159 -4.910 1.00 41.54 O ATOM 308 CB THR A 22 12.391 28.371 -6.662 1.00 72.21 C ATOM 309 OG1 THR A 22 12.358 29.765 -6.336 1.00 24.33 O ATOM 310 CG2 THR A 22 11.542 27.592 -5.668 1.00 50.24 C ATOM 0 H THR A 22 13.054 25.943 -6.945 1.00 74.13 H new ATOM 0 HA THR A 22 14.425 28.435 -7.381 1.00 13.24 H new ATOM 0 HB THR A 22 11.981 28.223 -7.661 1.00 72.21 H new ATOM 0 HG1 THR A 22 11.430 30.081 -6.342 1.00 24.33 H new ATOM 0 HG21 THR A 22 10.520 27.969 -5.689 1.00 50.24 H new ATOM 0 HG22 THR A 22 11.545 26.536 -5.937 1.00 50.24 H new ATOM 0 HG23 THR A 22 11.953 27.712 -4.666 1.00 50.24 H new ATOM 318 N ASP A 23 14.464 26.986 -4.484 1.00 31.14 N ATOM 319 CA ASP A 23 15.005 27.040 -3.131 1.00 3.44 C ATOM 320 C ASP A 23 16.529 27.105 -3.157 1.00 62.33 C ATOM 321 O ASP A 23 17.146 27.808 -2.356 1.00 75.43 O ATOM 322 CB ASP A 23 14.548 25.823 -2.326 1.00 31.21 C ATOM 323 CG ASP A 23 15.392 25.598 -1.087 1.00 32.53 C ATOM 324 OD1 ASP A 23 16.474 24.985 -1.209 1.00 12.45 O ATOM 325 OD2 ASP A 23 14.971 26.034 0.005 1.00 52.03 O ATOM 0 H ASP A 23 14.118 26.068 -4.764 1.00 31.14 H new ATOM 0 HA ASP A 23 14.629 27.944 -2.652 1.00 3.44 H new ATOM 0 HB2 ASP A 23 13.506 25.955 -2.033 1.00 31.21 H new ATOM 0 HB3 ASP A 23 14.592 24.936 -2.958 1.00 31.21 H new ATOM 330 N VAL A 24 17.132 26.365 -4.083 1.00 54.55 N ATOM 331 CA VAL A 24 18.583 26.338 -4.215 1.00 4.42 C ATOM 332 C VAL A 24 19.107 27.647 -4.796 1.00 61.34 C ATOM 333 O VAL A 24 20.187 28.113 -4.432 1.00 33.42 O ATOM 334 CB VAL A 24 19.044 25.171 -5.108 1.00 44.31 C ATOM 335 CG1 VAL A 24 20.557 25.188 -5.270 1.00 73.13 C ATOM 336 CG2 VAL A 24 18.576 23.843 -4.533 1.00 2.35 C ATOM 0 H VAL A 24 16.637 25.776 -4.753 1.00 54.55 H new ATOM 0 HA VAL A 24 18.989 26.201 -3.213 1.00 4.42 H new ATOM 0 HB VAL A 24 18.596 25.292 -6.094 1.00 44.31 H new ATOM 0 HG11 VAL A 24 20.864 24.356 -5.904 1.00 73.13 H new ATOM 0 HG12 VAL A 24 20.863 26.127 -5.730 1.00 73.13 H new ATOM 0 HG13 VAL A 24 21.029 25.092 -4.292 1.00 73.13 H new ATOM 0 HG21 VAL A 24 18.911 23.030 -5.177 1.00 2.35 H new ATOM 0 HG22 VAL A 24 18.994 23.711 -3.535 1.00 2.35 H new ATOM 0 HG23 VAL A 24 17.488 23.835 -4.475 1.00 2.35 H new ATOM 346 N VAL A 25 18.334 28.236 -5.703 1.00 44.13 N ATOM 347 CA VAL A 25 18.719 29.493 -6.335 1.00 61.40 C ATOM 348 C VAL A 25 18.659 30.648 -5.342 1.00 62.11 C ATOM 349 O VAL A 25 19.491 31.554 -5.378 1.00 10.13 O ATOM 350 CB VAL A 25 17.813 29.816 -7.538 1.00 3.40 C ATOM 351 CG1 VAL A 25 18.209 31.146 -8.162 1.00 13.24 C ATOM 352 CG2 VAL A 25 17.874 28.697 -8.566 1.00 55.03 C ATOM 0 H VAL A 25 17.438 27.863 -6.017 1.00 44.13 H new ATOM 0 HA VAL A 25 19.744 29.371 -6.684 1.00 61.40 H new ATOM 0 HB VAL A 25 16.785 29.899 -7.185 1.00 3.40 H new ATOM 0 HG11 VAL A 25 17.558 31.358 -9.010 1.00 13.24 H new ATOM 0 HG12 VAL A 25 18.109 31.939 -7.421 1.00 13.24 H new ATOM 0 HG13 VAL A 25 19.243 31.095 -8.502 1.00 13.24 H new ATOM 0 HG21 VAL A 25 17.228 28.942 -9.409 1.00 55.03 H new ATOM 0 HG22 VAL A 25 18.900 28.580 -8.917 1.00 55.03 H new ATOM 0 HG23 VAL A 25 17.538 27.766 -8.110 1.00 55.03 H new ATOM 362 N ALA A 26 17.670 30.609 -4.456 1.00 75.50 N ATOM 363 CA ALA A 26 17.502 31.651 -3.451 1.00 22.11 C ATOM 364 C ALA A 26 18.452 31.439 -2.277 1.00 42.21 C ATOM 365 O ALA A 26 18.920 32.398 -1.665 1.00 4.34 O ATOM 366 CB ALA A 26 16.061 31.689 -2.965 1.00 53.45 C ATOM 0 H ALA A 26 16.972 29.866 -4.414 1.00 75.50 H new ATOM 0 HA ALA A 26 17.743 32.608 -3.913 1.00 22.11 H new ATOM 0 HB1 ALA A 26 15.951 32.472 -2.215 1.00 53.45 H new ATOM 0 HB2 ALA A 26 15.399 31.896 -3.806 1.00 53.45 H new ATOM 0 HB3 ALA A 26 15.800 30.726 -2.526 1.00 53.45 H new ATOM 372 N ALA A 27 18.732 30.177 -1.968 1.00 40.14 N ATOM 373 CA ALA A 27 19.627 29.840 -0.869 1.00 3.14 C ATOM 374 C ALA A 27 21.016 30.429 -1.091 1.00 41.11 C ATOM 375 O ALA A 27 21.795 30.578 -0.150 1.00 3.12 O ATOM 376 CB ALA A 27 19.713 28.330 -0.701 1.00 53.34 C ATOM 0 H ALA A 27 18.351 29.371 -2.464 1.00 40.14 H new ATOM 0 HA ALA A 27 19.219 30.273 0.044 1.00 3.14 H new ATOM 0 HB1 ALA A 27 20.385 28.093 0.124 1.00 53.34 H new ATOM 0 HB2 ALA A 27 18.722 27.931 -0.487 1.00 53.34 H new ATOM 0 HB3 ALA A 27 20.094 27.883 -1.619 1.00 53.34 H new