USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 VAL N :NH3+ 145:sc= -0.244 (180deg=-0.563) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.875 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00353) USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.12 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -32:sc= 0.24 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.681 -0.282 -0.533 1.00 3.30 N ATOM 2 CA VAL A 1 2.275 -0.174 -1.860 1.00 72.44 C ATOM 3 C VAL A 1 2.649 1.268 -2.180 1.00 3.40 C ATOM 4 O VAL A 1 2.294 2.191 -1.446 1.00 43.12 O ATOM 5 CB VAL A 1 1.317 -0.697 -2.947 1.00 60.53 C ATOM 6 CG1 VAL A 1 1.210 -2.213 -2.880 1.00 75.31 C ATOM 7 CG2 VAL A 1 -0.053 -0.051 -2.806 1.00 4.21 C ATOM 0 H1 VAL A 1 0.945 -1.017 -0.541 1.00 3.30 H new ATOM 0 H2 VAL A 1 2.416 -0.536 0.157 1.00 3.30 H new ATOM 0 H3 VAL A 1 1.257 0.630 -0.267 1.00 3.30 H new ATOM 0 HA VAL A 1 3.176 -0.787 -1.854 1.00 72.44 H new ATOM 0 HB VAL A 1 1.721 -0.428 -3.923 1.00 60.53 H new ATOM 0 HG11 VAL A 1 0.529 -2.564 -3.655 1.00 75.31 H new ATOM 0 HG12 VAL A 1 2.195 -2.654 -3.035 1.00 75.31 H new ATOM 0 HG13 VAL A 1 0.830 -2.508 -1.902 1.00 75.31 H new ATOM 0 HG21 VAL A 1 -0.717 -0.432 -3.582 1.00 4.21 H new ATOM 0 HG22 VAL A 1 -0.467 -0.287 -1.826 1.00 4.21 H new ATOM 0 HG23 VAL A 1 0.042 1.030 -2.909 1.00 4.21 H new ATOM 17 N LYS A 2 3.369 1.457 -3.281 1.00 11.01 N ATOM 18 CA LYS A 2 3.791 2.788 -3.701 1.00 23.12 C ATOM 19 C LYS A 2 2.658 3.519 -4.412 1.00 54.34 C ATOM 20 O LYS A 2 2.674 4.744 -4.531 1.00 71.32 O ATOM 21 CB LYS A 2 5.009 2.692 -4.623 1.00 74.22 C ATOM 22 CG LYS A 2 4.664 2.285 -6.045 1.00 74.22 C ATOM 23 CD LYS A 2 4.415 3.497 -6.927 1.00 73.23 C ATOM 24 CE LYS A 2 4.562 3.153 -8.402 1.00 34.24 C ATOM 25 NZ LYS A 2 4.525 4.368 -9.261 1.00 45.40 N ATOM 0 H LYS A 2 3.673 0.704 -3.899 1.00 11.01 H new ATOM 0 HA LYS A 2 4.061 3.354 -2.810 1.00 23.12 H new ATOM 0 HB2 LYS A 2 5.516 3.657 -4.643 1.00 74.22 H new ATOM 0 HB3 LYS A 2 5.713 1.970 -4.208 1.00 74.22 H new ATOM 0 HG2 LYS A 2 5.478 1.691 -6.462 1.00 74.22 H new ATOM 0 HG3 LYS A 2 3.778 1.651 -6.038 1.00 74.22 H new ATOM 0 HD2 LYS A 2 3.413 3.884 -6.741 1.00 73.23 H new ATOM 0 HD3 LYS A 2 5.117 4.289 -6.665 1.00 73.23 H new ATOM 0 HE2 LYS A 2 5.503 2.625 -8.560 1.00 34.24 H new ATOM 0 HE3 LYS A 2 3.762 2.474 -8.698 1.00 34.24 H new ATOM 0 HZ1 LYS A 2 4.628 4.091 -10.258 1.00 45.40 H new ATOM 0 HZ2 LYS A 2 3.617 4.858 -9.130 1.00 45.40 H new ATOM 0 HZ3 LYS A 2 5.304 5.004 -8.996 1.00 45.40 H new ATOM 39 N GLY A 3 1.673 2.760 -4.883 1.00 52.02 N ATOM 40 CA GLY A 3 0.544 3.354 -5.576 1.00 3.12 C ATOM 41 C GLY A 3 -0.292 4.237 -4.671 1.00 30.11 C ATOM 42 O GLY A 3 -0.818 5.261 -5.106 1.00 13.32 O ATOM 0 H GLY A 3 1.637 1.744 -4.797 1.00 52.02 H new ATOM 0 HA2 GLY A 3 0.907 3.943 -6.418 1.00 3.12 H new ATOM 0 HA3 GLY A 3 -0.083 2.563 -5.987 1.00 3.12 H new ATOM 46 N ARG A 4 -0.416 3.839 -3.409 1.00 75.20 N ATOM 47 CA ARG A 4 -1.197 4.600 -2.441 1.00 74.23 C ATOM 48 C ARG A 4 -0.536 5.943 -2.145 1.00 74.10 C ATOM 49 O ARG A 4 -1.213 6.964 -2.018 1.00 61.03 O ATOM 50 CB ARG A 4 -1.360 3.803 -1.146 1.00 35.22 C ATOM 51 CG ARG A 4 -2.310 2.623 -1.272 1.00 60.32 C ATOM 52 CD ARG A 4 -3.749 3.082 -1.444 1.00 74.25 C ATOM 53 NE ARG A 4 -4.495 3.027 -0.190 1.00 73.21 N ATOM 54 CZ ARG A 4 -4.823 1.894 0.421 1.00 72.21 C ATOM 55 NH1 ARG A 4 -4.472 0.728 -0.104 1.00 52.01 N ATOM 56 NH2 ARG A 4 -5.503 1.926 1.560 1.00 71.50 N ATOM 0 H ARG A 4 0.014 2.994 -3.033 1.00 75.20 H new ATOM 0 HA ARG A 4 -2.181 4.786 -2.871 1.00 74.23 H new ATOM 0 HB2 ARG A 4 -0.383 3.439 -0.828 1.00 35.22 H new ATOM 0 HB3 ARG A 4 -1.723 4.469 -0.363 1.00 35.22 H new ATOM 0 HG2 ARG A 4 -2.018 2.009 -2.124 1.00 60.32 H new ATOM 0 HG3 ARG A 4 -2.231 1.995 -0.385 1.00 60.32 H new ATOM 0 HD2 ARG A 4 -3.761 4.102 -1.828 1.00 74.25 H new ATOM 0 HD3 ARG A 4 -4.243 2.456 -2.187 1.00 74.25 H new ATOM 0 HE ARG A 4 -4.780 3.907 0.240 1.00 73.21 H new ATOM 0 HH11 ARG A 4 -3.949 0.700 -0.979 1.00 52.01 H new ATOM 0 HH12 ARG A 4 -4.725 -0.140 0.367 1.00 52.01 H new ATOM 0 HH21 ARG A 4 -5.774 2.821 1.967 1.00 71.50 H new ATOM 0 HH22 ARG A 4 -5.754 1.056 2.028 1.00 71.50 H new ATOM 70 N ILE A 5 0.788 5.933 -2.036 1.00 13.34 N ATOM 71 CA ILE A 5 1.539 7.150 -1.755 1.00 3.31 C ATOM 72 C ILE A 5 1.847 7.915 -3.038 1.00 61.40 C ATOM 73 O ILE A 5 2.141 9.110 -3.006 1.00 32.34 O ATOM 74 CB ILE A 5 2.860 6.841 -1.026 1.00 20.33 C ATOM 75 CG1 ILE A 5 3.540 8.138 -0.584 1.00 1.14 C ATOM 76 CG2 ILE A 5 3.784 6.031 -1.924 1.00 13.44 C ATOM 77 CD1 ILE A 5 4.430 7.971 0.628 1.00 44.31 C ATOM 0 H ILE A 5 1.362 5.096 -2.138 1.00 13.34 H new ATOM 0 HA ILE A 5 0.912 7.765 -1.109 1.00 3.31 H new ATOM 0 HB ILE A 5 2.638 6.249 -0.138 1.00 20.33 H new ATOM 0 HG12 ILE A 5 4.135 8.527 -1.411 1.00 1.14 H new ATOM 0 HG13 ILE A 5 2.775 8.883 -0.363 1.00 1.14 H new ATOM 0 HG21 ILE A 5 4.713 5.821 -1.395 1.00 13.44 H new ATOM 0 HG22 ILE A 5 3.299 5.093 -2.193 1.00 13.44 H new ATOM 0 HG23 ILE A 5 4.002 6.599 -2.828 1.00 13.44 H new ATOM 0 HD11 ILE A 5 4.879 8.931 0.885 1.00 44.31 H new ATOM 0 HD12 ILE A 5 3.836 7.612 1.469 1.00 44.31 H new ATOM 0 HD13 ILE A 5 5.217 7.250 0.405 1.00 44.31 H new ATOM 89 N ASP A 6 1.776 7.218 -4.167 1.00 21.54 N ATOM 90 CA ASP A 6 2.044 7.831 -5.462 1.00 63.22 C ATOM 91 C ASP A 6 0.951 8.830 -5.827 1.00 72.13 C ATOM 92 O ASP A 6 1.221 9.869 -6.428 1.00 64.05 O ATOM 93 CB ASP A 6 2.154 6.757 -6.546 1.00 33.01 C ATOM 94 CG ASP A 6 2.117 7.340 -7.945 1.00 5.33 C ATOM 95 OD1 ASP A 6 3.032 8.119 -8.286 1.00 61.44 O ATOM 96 OD2 ASP A 6 1.174 7.019 -8.698 1.00 10.33 O ATOM 0 H ASP A 6 1.535 6.228 -4.211 1.00 21.54 H new ATOM 0 HA ASP A 6 2.991 8.366 -5.394 1.00 63.22 H new ATOM 0 HB2 ASP A 6 3.083 6.203 -6.411 1.00 33.01 H new ATOM 0 HB3 ASP A 6 1.338 6.044 -6.431 1.00 33.01 H new ATOM 101 N ALA A 7 -0.285 8.507 -5.460 1.00 51.04 N ATOM 102 CA ALA A 7 -1.419 9.376 -5.748 1.00 51.34 C ATOM 103 C ALA A 7 -1.232 10.751 -5.115 1.00 32.44 C ATOM 104 O ALA A 7 -1.265 11.781 -5.788 1.00 25.02 O ATOM 105 CB ALA A 7 -2.711 8.738 -5.259 1.00 2.53 C ATOM 0 H ALA A 7 -0.526 7.650 -4.963 1.00 51.04 H new ATOM 0 HA ALA A 7 -1.479 9.508 -6.828 1.00 51.34 H new ATOM 0 HB1 ALA A 7 -3.549 9.398 -5.481 1.00 2.53 H new ATOM 0 HB2 ALA A 7 -2.858 7.783 -5.763 1.00 2.53 H new ATOM 0 HB3 ALA A 7 -2.652 8.576 -4.183 1.00 2.53 H new ATOM 111 N PRO A 8 -1.032 10.769 -3.788 1.00 54.34 N ATOM 112 CA PRO A 8 -0.837 12.011 -3.035 1.00 4.33 C ATOM 113 C PRO A 8 0.502 12.672 -3.344 1.00 42.34 C ATOM 114 O PRO A 8 0.634 13.894 -3.268 1.00 65.01 O ATOM 115 CB PRO A 8 -0.881 11.552 -1.575 1.00 71.54 C ATOM 116 CG PRO A 8 -0.469 10.120 -1.616 1.00 53.44 C ATOM 117 CD PRO A 8 -0.982 9.579 -2.922 1.00 42.35 C ATOM 0 HA PRO A 8 -1.589 12.760 -3.284 1.00 4.33 H new ATOM 0 HB2 PRO A 8 -0.206 12.141 -0.954 1.00 71.54 H new ATOM 0 HB3 PRO A 8 -1.880 11.665 -1.154 1.00 71.54 H new ATOM 0 HG2 PRO A 8 0.615 10.024 -1.552 1.00 53.44 H new ATOM 0 HG3 PRO A 8 -0.888 9.569 -0.774 1.00 53.44 H new ATOM 0 HD2 PRO A 8 -0.320 8.814 -3.328 1.00 42.35 H new ATOM 0 HD3 PRO A 8 -1.965 9.122 -2.809 1.00 42.35 H new ATOM 125 N ASP A 9 1.492 11.858 -3.694 1.00 52.02 N ATOM 126 CA ASP A 9 2.821 12.364 -4.017 1.00 53.41 C ATOM 127 C ASP A 9 2.867 12.898 -5.446 1.00 34.34 C ATOM 128 O ASP A 9 3.775 13.643 -5.812 1.00 42.31 O ATOM 129 CB ASP A 9 3.867 11.264 -3.837 1.00 30.54 C ATOM 130 CG ASP A 9 5.285 11.788 -3.953 1.00 32.40 C ATOM 131 OD1 ASP A 9 5.515 12.960 -3.590 1.00 41.04 O ATOM 132 OD2 ASP A 9 6.164 11.026 -4.408 1.00 30.35 O ATOM 0 H ASP A 9 1.399 10.844 -3.761 1.00 52.02 H new ATOM 0 HA ASP A 9 3.046 13.183 -3.334 1.00 53.41 H new ATOM 0 HB2 ASP A 9 3.734 10.797 -2.861 1.00 30.54 H new ATOM 0 HB3 ASP A 9 3.707 10.489 -4.586 1.00 30.54 H new ATOM 137 N PHE A 10 1.881 12.510 -6.249 1.00 24.34 N ATOM 138 CA PHE A 10 1.810 12.947 -7.638 1.00 24.00 C ATOM 139 C PHE A 10 1.769 14.470 -7.727 1.00 62.35 C ATOM 140 O PHE A 10 2.581 15.099 -8.407 1.00 14.14 O ATOM 141 CB PHE A 10 0.577 12.351 -8.320 1.00 0.21 C ATOM 142 CG PHE A 10 0.882 11.676 -9.627 1.00 12.53 C ATOM 143 CD1 PHE A 10 1.740 10.590 -9.677 1.00 34.51 C ATOM 144 CD2 PHE A 10 0.311 12.130 -10.805 1.00 70.41 C ATOM 145 CE1 PHE A 10 2.022 9.966 -10.878 1.00 10.12 C ATOM 146 CE2 PHE A 10 0.589 11.510 -12.009 1.00 2.02 C ATOM 147 CZ PHE A 10 1.447 10.428 -12.045 1.00 73.24 C ATOM 0 H PHE A 10 1.121 11.894 -5.961 1.00 24.34 H new ATOM 0 HA PHE A 10 2.705 12.595 -8.150 1.00 24.00 H new ATOM 0 HB2 PHE A 10 0.113 11.630 -7.647 1.00 0.21 H new ATOM 0 HB3 PHE A 10 -0.152 13.143 -8.491 1.00 0.21 H new ATOM 0 HD1 PHE A 10 2.194 10.226 -8.767 1.00 34.51 H new ATOM 0 HD2 PHE A 10 -0.358 12.977 -10.782 1.00 70.41 H new ATOM 0 HE1 PHE A 10 2.691 9.119 -10.903 1.00 10.12 H new ATOM 0 HE2 PHE A 10 0.136 11.871 -12.920 1.00 2.02 H new ATOM 0 HZ PHE A 10 1.668 9.944 -12.985 1.00 73.24 H new ATOM 157 N PRO A 11 0.801 15.077 -7.026 1.00 14.10 N ATOM 158 CA PRO A 11 0.629 16.533 -7.009 1.00 63.25 C ATOM 159 C PRO A 11 1.752 17.240 -6.258 1.00 40.23 C ATOM 160 O PRO A 11 2.068 18.396 -6.540 1.00 0.11 O ATOM 161 CB PRO A 11 -0.704 16.725 -6.283 1.00 31.23 C ATOM 162 CG PRO A 11 -0.850 15.511 -5.431 1.00 45.20 C ATOM 163 CD PRO A 11 -0.201 14.389 -6.195 1.00 15.45 C ATOM 0 HA PRO A 11 0.647 16.957 -8.013 1.00 63.25 H new ATOM 0 HB2 PRO A 11 -0.699 17.633 -5.680 1.00 31.23 H new ATOM 0 HB3 PRO A 11 -1.530 16.815 -6.989 1.00 31.23 H new ATOM 0 HG2 PRO A 11 -0.369 15.653 -4.463 1.00 45.20 H new ATOM 0 HG3 PRO A 11 -1.900 15.295 -5.237 1.00 45.20 H new ATOM 0 HD2 PRO A 11 0.262 13.663 -5.527 1.00 15.45 H new ATOM 0 HD3 PRO A 11 -0.924 13.847 -6.804 1.00 15.45 H new ATOM 171 N SER A 12 2.352 16.539 -5.302 1.00 34.42 N ATOM 172 CA SER A 12 3.438 17.101 -4.508 1.00 14.23 C ATOM 173 C SER A 12 4.766 16.993 -5.250 1.00 60.11 C ATOM 174 O SER A 12 5.729 17.687 -4.926 1.00 3.40 O ATOM 175 CB SER A 12 3.535 16.386 -3.159 1.00 14.24 C ATOM 176 OG SER A 12 4.714 16.759 -2.467 1.00 40.33 O ATOM 0 H SER A 12 2.104 15.580 -5.058 1.00 34.42 H new ATOM 0 HA SER A 12 3.222 18.156 -4.337 1.00 14.23 H new ATOM 0 HB2 SER A 12 2.662 16.627 -2.553 1.00 14.24 H new ATOM 0 HB3 SER A 12 3.527 15.307 -3.314 1.00 14.24 H new ATOM 0 HG SER A 12 4.751 16.290 -1.608 1.00 40.33 H new ATOM 182 N SER A 13 4.809 16.116 -6.248 1.00 42.22 N ATOM 183 CA SER A 13 6.020 15.913 -7.035 1.00 72.13 C ATOM 184 C SER A 13 6.474 17.219 -7.680 1.00 23.11 C ATOM 185 O SER A 13 7.626 17.636 -7.554 1.00 31.55 O ATOM 186 CB SER A 13 5.780 14.855 -8.114 1.00 25.31 C ATOM 187 OG SER A 13 6.036 15.377 -9.406 1.00 53.03 O ATOM 0 H SER A 13 4.020 15.535 -6.531 1.00 42.22 H new ATOM 0 HA SER A 13 6.806 15.567 -6.364 1.00 72.13 H new ATOM 0 HB2 SER A 13 6.423 13.994 -7.932 1.00 25.31 H new ATOM 0 HB3 SER A 13 4.750 14.502 -8.059 1.00 25.31 H new ATOM 0 HG SER A 13 5.877 14.681 -10.077 1.00 53.03 H new ATOM 193 N PRO A 14 5.548 17.881 -8.389 1.00 2.52 N ATOM 194 CA PRO A 14 5.829 19.150 -9.068 1.00 11.15 C ATOM 195 C PRO A 14 6.041 20.298 -8.086 1.00 54.04 C ATOM 196 O PRO A 14 6.694 21.290 -8.409 1.00 21.34 O ATOM 197 CB PRO A 14 4.571 19.389 -9.907 1.00 3.11 C ATOM 198 CG PRO A 14 3.494 18.647 -9.195 1.00 31.52 C ATOM 199 CD PRO A 14 4.156 17.443 -8.582 1.00 14.53 C ATOM 0 HA PRO A 14 6.747 19.105 -9.654 1.00 11.15 H new ATOM 0 HB2 PRO A 14 4.339 20.452 -9.979 1.00 3.11 H new ATOM 0 HB3 PRO A 14 4.698 19.021 -10.925 1.00 3.11 H new ATOM 0 HG2 PRO A 14 3.031 19.270 -8.430 1.00 31.52 H new ATOM 0 HG3 PRO A 14 2.704 18.349 -9.884 1.00 31.52 H new ATOM 0 HD2 PRO A 14 3.688 17.164 -7.638 1.00 14.53 H new ATOM 0 HD3 PRO A 14 4.095 16.574 -9.237 1.00 14.53 H new ATOM 207 N ALA A 15 5.484 20.156 -6.888 1.00 1.21 N ATOM 208 CA ALA A 15 5.615 21.181 -5.859 1.00 75.51 C ATOM 209 C ALA A 15 6.958 21.074 -5.146 1.00 1.23 C ATOM 210 O ALA A 15 7.608 22.084 -4.873 1.00 31.13 O ATOM 211 CB ALA A 15 4.473 21.072 -4.858 1.00 65.24 C ATOM 0 H ALA A 15 4.938 19.342 -6.606 1.00 1.21 H new ATOM 0 HA ALA A 15 5.567 22.156 -6.343 1.00 75.51 H new ATOM 0 HB1 ALA A 15 4.583 21.843 -4.095 1.00 65.24 H new ATOM 0 HB2 ALA A 15 3.522 21.205 -5.374 1.00 65.24 H new ATOM 0 HB3 ALA A 15 4.495 20.089 -4.387 1.00 65.24 H new ATOM 217 N ILE A 16 7.368 19.846 -4.846 1.00 41.42 N ATOM 218 CA ILE A 16 8.635 19.609 -4.165 1.00 13.42 C ATOM 219 C ILE A 16 9.814 19.808 -5.111 1.00 73.24 C ATOM 220 O ILE A 16 10.880 20.270 -4.704 1.00 64.20 O ATOM 221 CB ILE A 16 8.699 18.189 -3.574 1.00 32.33 C ATOM 222 CG1 ILE A 16 9.888 18.063 -2.619 1.00 42.13 C ATOM 223 CG2 ILE A 16 8.794 17.156 -4.687 1.00 24.24 C ATOM 224 CD1 ILE A 16 9.683 18.777 -1.301 1.00 62.43 C ATOM 0 H ILE A 16 6.841 19.000 -5.064 1.00 41.42 H new ATOM 0 HA ILE A 16 8.698 20.334 -3.354 1.00 13.42 H new ATOM 0 HB ILE A 16 7.784 18.004 -3.011 1.00 32.33 H new ATOM 0 HG12 ILE A 16 10.078 17.007 -2.425 1.00 42.13 H new ATOM 0 HG13 ILE A 16 10.778 18.463 -3.105 1.00 42.13 H new ATOM 0 HG21 ILE A 16 8.838 16.157 -4.253 1.00 24.24 H new ATOM 0 HG22 ILE A 16 7.918 17.233 -5.331 1.00 24.24 H new ATOM 0 HG23 ILE A 16 9.694 17.337 -5.275 1.00 24.24 H new ATOM 0 HD11 ILE A 16 10.565 18.645 -0.675 1.00 62.43 H new ATOM 0 HD12 ILE A 16 9.523 19.840 -1.484 1.00 62.43 H new ATOM 0 HD13 ILE A 16 8.812 18.361 -0.794 1.00 62.43 H new ATOM 236 N LEU A 17 9.614 19.457 -6.377 1.00 43.42 N ATOM 237 CA LEU A 17 10.660 19.598 -7.384 1.00 44.50 C ATOM 238 C LEU A 17 10.822 21.057 -7.800 1.00 63.14 C ATOM 239 O LEU A 17 11.923 21.503 -8.122 1.00 72.20 O ATOM 240 CB LEU A 17 10.337 18.740 -8.608 1.00 30.31 C ATOM 241 CG LEU A 17 10.507 17.230 -8.433 1.00 0.25 C ATOM 242 CD1 LEU A 17 9.700 16.477 -9.478 1.00 52.14 C ATOM 243 CD2 LEU A 17 11.977 16.846 -8.513 1.00 4.32 C ATOM 0 H LEU A 17 8.738 19.073 -6.730 1.00 43.42 H new ATOM 0 HA LEU A 17 11.599 19.257 -6.947 1.00 44.50 H new ATOM 0 HB2 LEU A 17 9.307 18.938 -8.904 1.00 30.31 H new ATOM 0 HB3 LEU A 17 10.973 19.064 -9.432 1.00 30.31 H new ATOM 0 HG LEU A 17 10.133 16.954 -7.447 1.00 0.25 H new ATOM 0 HD11 LEU A 17 9.834 15.404 -9.337 1.00 52.14 H new ATOM 0 HD12 LEU A 17 8.645 16.728 -9.373 1.00 52.14 H new ATOM 0 HD13 LEU A 17 10.042 16.758 -10.474 1.00 52.14 H new ATOM 0 HD21 LEU A 17 12.079 15.768 -8.386 1.00 4.32 H new ATOM 0 HD22 LEU A 17 12.377 17.137 -9.485 1.00 4.32 H new ATOM 0 HD23 LEU A 17 12.530 17.358 -7.725 1.00 4.32 H new ATOM 255 N GLY A 18 9.717 21.796 -7.790 1.00 2.41 N ATOM 256 CA GLY A 18 9.758 23.197 -8.166 1.00 45.34 C ATOM 257 C GLY A 18 10.208 24.091 -7.027 1.00 73.32 C ATOM 258 O GLY A 18 10.786 25.154 -7.253 1.00 21.13 O ATOM 0 H GLY A 18 8.794 21.449 -7.528 1.00 2.41 H new ATOM 0 HA2 GLY A 18 10.434 23.323 -9.012 1.00 45.34 H new ATOM 0 HA3 GLY A 18 8.768 23.509 -8.500 1.00 45.34 H new ATOM 262 N LYS A 19 9.940 23.660 -5.799 1.00 1.30 N ATOM 263 CA LYS A 19 10.320 24.428 -4.619 1.00 12.10 C ATOM 264 C LYS A 19 11.794 24.222 -4.287 1.00 43.33 C ATOM 265 O LYS A 19 12.454 25.120 -3.764 1.00 34.00 O ATOM 266 CB LYS A 19 9.456 24.024 -3.422 1.00 73.24 C ATOM 267 CG LYS A 19 8.111 24.728 -3.378 1.00 12.23 C ATOM 268 CD LYS A 19 7.079 23.912 -2.618 1.00 33.11 C ATOM 269 CE LYS A 19 6.194 24.797 -1.754 1.00 1.34 C ATOM 270 NZ LYS A 19 5.383 25.739 -2.573 1.00 54.41 N ATOM 0 H LYS A 19 9.461 22.783 -5.595 1.00 1.30 H new ATOM 0 HA LYS A 19 10.159 25.484 -4.836 1.00 12.10 H new ATOM 0 HB2 LYS A 19 9.292 22.947 -3.450 1.00 73.24 H new ATOM 0 HB3 LYS A 19 10.000 24.240 -2.502 1.00 73.24 H new ATOM 0 HG2 LYS A 19 8.225 25.703 -2.905 1.00 12.23 H new ATOM 0 HG3 LYS A 19 7.759 24.906 -4.394 1.00 12.23 H new ATOM 0 HD2 LYS A 19 6.461 23.357 -3.324 1.00 33.11 H new ATOM 0 HD3 LYS A 19 7.584 23.178 -1.990 1.00 33.11 H new ATOM 0 HE2 LYS A 19 5.531 24.173 -1.155 1.00 1.34 H new ATOM 0 HE3 LYS A 19 6.814 25.362 -1.058 1.00 1.34 H new ATOM 0 HZ1 LYS A 19 4.769 26.301 -1.950 1.00 54.41 H new ATOM 0 HZ2 LYS A 19 6.016 26.374 -3.100 1.00 54.41 H new ATOM 0 HZ3 LYS A 19 4.797 25.201 -3.243 1.00 54.41 H new ATOM 284 N ALA A 20 12.306 23.035 -4.597 1.00 13.24 N ATOM 285 CA ALA A 20 13.703 22.714 -4.334 1.00 70.45 C ATOM 286 C ALA A 20 14.632 23.548 -5.209 1.00 50.43 C ATOM 287 O ALA A 20 15.706 23.960 -4.773 1.00 44.53 O ATOM 288 CB ALA A 20 13.954 21.230 -4.560 1.00 63.00 C ATOM 0 H ALA A 20 11.774 22.280 -5.030 1.00 13.24 H new ATOM 0 HA ALA A 20 13.916 22.954 -3.292 1.00 70.45 H new ATOM 0 HB1 ALA A 20 15.001 21.004 -4.360 1.00 63.00 H new ATOM 0 HB2 ALA A 20 13.322 20.648 -3.889 1.00 63.00 H new ATOM 0 HB3 ALA A 20 13.718 20.974 -5.593 1.00 63.00 H new ATOM 294 N ALA A 21 14.211 23.794 -6.446 1.00 30.52 N ATOM 295 CA ALA A 21 15.005 24.580 -7.381 1.00 40.32 C ATOM 296 C ALA A 21 15.039 26.049 -6.972 1.00 64.02 C ATOM 297 O ALA A 21 16.071 26.712 -7.084 1.00 62.00 O ATOM 298 CB ALA A 21 14.454 24.436 -8.792 1.00 44.23 C ATOM 0 H ALA A 21 13.324 23.460 -6.823 1.00 30.52 H new ATOM 0 HA ALA A 21 16.027 24.200 -7.361 1.00 40.32 H new ATOM 0 HB1 ALA A 21 15.057 25.029 -9.480 1.00 44.23 H new ATOM 0 HB2 ALA A 21 14.487 23.388 -9.090 1.00 44.23 H new ATOM 0 HB3 ALA A 21 13.423 24.788 -8.818 1.00 44.23 H new ATOM 304 N THR A 22 13.904 26.553 -6.498 1.00 4.31 N ATOM 305 CA THR A 22 13.804 27.944 -6.074 1.00 2.00 C ATOM 306 C THR A 22 14.375 28.134 -4.673 1.00 41.44 C ATOM 307 O THR A 22 14.789 29.234 -4.306 1.00 10.03 O ATOM 308 CB THR A 22 12.344 28.433 -6.091 1.00 75.25 C ATOM 309 OG1 THR A 22 11.760 28.187 -7.376 1.00 31.23 O ATOM 310 CG2 THR A 22 12.266 29.918 -5.770 1.00 31.44 C ATOM 0 H THR A 22 13.041 26.019 -6.398 1.00 4.31 H new ATOM 0 HA THR A 22 14.385 28.533 -6.784 1.00 2.00 H new ATOM 0 HB THR A 22 11.792 27.883 -5.329 1.00 75.25 H new ATOM 0 HG1 THR A 22 11.435 27.263 -7.416 1.00 31.23 H new ATOM 0 HG21 THR A 22 11.225 30.240 -5.788 1.00 31.44 H new ATOM 0 HG22 THR A 22 12.685 30.099 -4.780 1.00 31.44 H new ATOM 0 HG23 THR A 22 12.833 30.481 -6.512 1.00 31.44 H new ATOM 318 N ASP A 23 14.395 27.057 -3.896 1.00 41.24 N ATOM 319 CA ASP A 23 14.917 27.105 -2.536 1.00 5.42 C ATOM 320 C ASP A 23 16.442 27.155 -2.541 1.00 2.45 C ATOM 321 O ASP A 23 17.053 27.853 -1.731 1.00 25.43 O ATOM 322 CB ASP A 23 14.437 25.892 -1.739 1.00 21.41 C ATOM 323 CG ASP A 23 13.054 26.095 -1.152 1.00 71.54 C ATOM 324 OD1 ASP A 23 12.316 26.964 -1.661 1.00 2.33 O ATOM 325 OD2 ASP A 23 12.709 25.384 -0.184 1.00 44.24 O ATOM 0 H ASP A 23 14.056 26.140 -4.185 1.00 41.24 H new ATOM 0 HA ASP A 23 14.543 28.012 -2.062 1.00 5.42 H new ATOM 0 HB2 ASP A 23 14.428 25.016 -2.387 1.00 21.41 H new ATOM 0 HB3 ASP A 23 15.143 25.687 -0.935 1.00 21.41 H new ATOM 330 N VAL A 24 17.051 26.410 -3.458 1.00 12.32 N ATOM 331 CA VAL A 24 18.504 26.369 -3.568 1.00 41.42 C ATOM 332 C VAL A 24 19.050 27.681 -4.120 1.00 44.40 C ATOM 333 O VAL A 24 20.126 28.133 -3.727 1.00 64.53 O ATOM 334 CB VAL A 24 18.966 25.212 -4.474 1.00 12.32 C ATOM 335 CG1 VAL A 24 20.480 25.216 -4.614 1.00 64.34 C ATOM 336 CG2 VAL A 24 18.476 23.880 -3.927 1.00 11.11 C ATOM 0 H VAL A 24 16.560 25.827 -4.136 1.00 12.32 H new ATOM 0 HA VAL A 24 18.893 26.211 -2.562 1.00 41.42 H new ATOM 0 HB VAL A 24 18.533 25.353 -5.464 1.00 12.32 H new ATOM 0 HG11 VAL A 24 20.788 24.392 -5.257 1.00 64.34 H new ATOM 0 HG12 VAL A 24 20.802 26.160 -5.054 1.00 64.34 H new ATOM 0 HG13 VAL A 24 20.937 25.099 -3.631 1.00 64.34 H new ATOM 0 HG21 VAL A 24 18.811 23.073 -4.579 1.00 11.11 H new ATOM 0 HG22 VAL A 24 18.878 23.728 -2.925 1.00 11.11 H new ATOM 0 HG23 VAL A 24 17.387 23.883 -3.884 1.00 11.11 H new ATOM 346 N VAL A 25 18.301 28.291 -5.033 1.00 60.55 N ATOM 347 CA VAL A 25 18.709 29.553 -5.639 1.00 71.40 C ATOM 348 C VAL A 25 18.626 30.696 -4.635 1.00 14.44 C ATOM 349 O VAL A 25 19.464 31.597 -4.633 1.00 23.21 O ATOM 350 CB VAL A 25 17.839 29.895 -6.863 1.00 62.43 C ATOM 351 CG1 VAL A 25 18.258 31.230 -7.460 1.00 22.40 C ATOM 352 CG2 VAL A 25 17.924 28.787 -7.902 1.00 74.15 C ATOM 0 H VAL A 25 17.408 27.931 -5.369 1.00 60.55 H new ATOM 0 HA VAL A 25 19.743 29.430 -5.961 1.00 71.40 H new ATOM 0 HB VAL A 25 16.802 29.979 -6.538 1.00 62.43 H new ATOM 0 HG11 VAL A 25 17.632 31.455 -8.324 1.00 22.40 H new ATOM 0 HG12 VAL A 25 18.141 32.015 -6.713 1.00 22.40 H new ATOM 0 HG13 VAL A 25 19.301 31.178 -7.772 1.00 22.40 H new ATOM 0 HG21 VAL A 25 17.303 29.045 -8.760 1.00 74.15 H new ATOM 0 HG22 VAL A 25 18.959 28.669 -8.225 1.00 74.15 H new ATOM 0 HG23 VAL A 25 17.571 27.852 -7.467 1.00 74.15 H new ATOM 362 N ALA A 26 17.608 30.654 -3.781 1.00 20.33 N ATOM 363 CA ALA A 26 17.416 31.685 -2.769 1.00 1.21 C ATOM 364 C ALA A 26 18.327 31.452 -1.568 1.00 53.40 C ATOM 365 O ALA A 26 18.748 32.399 -0.904 1.00 30.11 O ATOM 366 CB ALA A 26 15.960 31.729 -2.329 1.00 62.22 C ATOM 0 H ALA A 26 16.904 29.916 -3.770 1.00 20.33 H new ATOM 0 HA ALA A 26 17.679 32.646 -3.211 1.00 1.21 H new ATOM 0 HB1 ALA A 26 15.832 32.504 -1.573 1.00 62.22 H new ATOM 0 HB2 ALA A 26 15.327 31.952 -3.188 1.00 62.22 H new ATOM 0 HB3 ALA A 26 15.677 30.763 -1.910 1.00 62.22 H new ATOM 372 N ALA A 27 18.626 30.187 -1.295 1.00 32.33 N ATOM 373 CA ALA A 27 19.487 29.830 -0.174 1.00 44.24 C ATOM 374 C ALA A 27 20.958 30.011 -0.534 1.00 63.50 C ATOM 375 O ALA A 27 21.765 30.419 0.301 1.00 64.10 O ATOM 376 CB ALA A 27 19.221 28.397 0.261 1.00 15.05 C ATOM 0 H ALA A 27 18.285 29.392 -1.835 1.00 32.33 H new ATOM 0 HA ALA A 27 19.257 30.498 0.656 1.00 44.24 H new ATOM 0 HB1 ALA A 27 19.871 28.144 1.099 1.00 15.05 H new ATOM 0 HB2 ALA A 27 18.180 28.297 0.567 1.00 15.05 H new ATOM 0 HB3 ALA A 27 19.422 27.721 -0.570 1.00 15.05 H new ATOM 382 N TRP A 28 21.300 29.703 -1.780 1.00 54.11 N ATOM 383 CA TRP A 28 22.675 29.831 -2.249 1.00 74.14 C ATOM 384 C TRP A 28 23.093 31.295 -2.316 1.00 3.42 C ATOM 385 O TRP A 28 24.220 31.646 -1.965 1.00 42.22 O ATOM 386 CB TRP A 28 22.828 29.181 -3.625 1.00 61.24 C ATOM 387 CG TRP A 28 24.185 29.382 -4.229 1.00 51.14 C ATOM 388 CD1 TRP A 28 25.361 28.835 -3.803 1.00 4.45 C ATOM 389 CD2 TRP A 28 24.505 30.188 -5.369 1.00 12.35 C ATOM 390 NE1 TRP A 28 26.393 29.253 -4.608 1.00 4.23 N ATOM 391 CE2 TRP A 28 25.894 30.083 -5.576 1.00 41.14 C ATOM 392 CE3 TRP A 28 23.753 30.987 -6.234 1.00 70.13 C ATOM 393 CZ2 TRP A 28 26.544 30.748 -6.613 1.00 32.10 C ATOM 394 CZ3 TRP A 28 24.399 31.646 -7.262 1.00 43.25 C ATOM 395 CH2 TRP A 28 25.783 31.523 -7.445 1.00 40.14 C ATOM 0 H TRP A 28 20.644 29.363 -2.483 1.00 54.11 H new ATOM 0 HA TRP A 28 23.324 29.319 -1.539 1.00 74.14 H new ATOM 0 HB2 TRP A 28 22.632 28.112 -3.538 1.00 61.24 H new ATOM 0 HB3 TRP A 28 22.074 29.590 -4.298 1.00 61.24 H new ATOM 0 HD1 TRP A 28 25.465 28.171 -2.957 1.00 4.45 H new ATOM 0 HE1 TRP A 28 27.372 28.988 -4.502 1.00 4.23 H new ATOM 0 HE3 TRP A 28 22.686 31.088 -6.101 1.00 70.13 H new ATOM 0 HZ2 TRP A 28 27.611 30.655 -6.755 1.00 32.10 H new ATOM 0 HZ3 TRP A 28 23.828 32.267 -7.936 1.00 43.25 H new ATOM 0 HH2 TRP A 28 26.258 32.050 -8.259 1.00 40.14 H new ATOM 406 N LYS A 29 22.179 32.148 -2.767 1.00 64.34 N ATOM 407 CA LYS A 29 22.453 33.576 -2.879 1.00 33.44 C ATOM 408 C LYS A 29 22.487 34.232 -1.502 1.00 23.30 C ATOM 409 O LYS A 29 23.188 35.222 -1.293 1.00 53.25 O ATOM 410 CB LYS A 29 21.393 34.252 -3.751 1.00 42.23 C ATOM 411 CG LYS A 29 19.977 34.082 -3.230 1.00 52.20 C ATOM 412 CD LYS A 29 19.621 35.161 -2.220 1.00 71.45 C ATOM 413 CE LYS A 29 18.290 35.818 -2.553 1.00 21.12 C ATOM 414 NZ LYS A 29 17.701 36.505 -1.371 1.00 15.34 N ATOM 0 H LYS A 29 21.241 31.875 -3.061 1.00 64.34 H new ATOM 0 HA LYS A 29 23.431 33.698 -3.345 1.00 33.44 H new ATOM 0 HB2 LYS A 29 21.619 35.316 -3.824 1.00 42.23 H new ATOM 0 HB3 LYS A 29 21.451 33.844 -4.760 1.00 42.23 H new ATOM 0 HG2 LYS A 29 19.275 34.116 -4.063 1.00 52.20 H new ATOM 0 HG3 LYS A 29 19.874 33.101 -2.767 1.00 52.20 H new ATOM 0 HD2 LYS A 29 19.573 34.725 -1.222 1.00 71.45 H new ATOM 0 HD3 LYS A 29 20.406 35.917 -2.201 1.00 71.45 H new ATOM 0 HE2 LYS A 29 18.432 36.538 -3.359 1.00 21.12 H new ATOM 0 HE3 LYS A 29 17.594 35.063 -2.919 1.00 21.12 H new ATOM 0 HZ1 LYS A 29 16.795 36.940 -1.638 1.00 15.34 H new ATOM 0 HZ2 LYS A 29 17.542 35.813 -0.611 1.00 15.34 H new ATOM 0 HZ3 LYS A 29 18.354 37.242 -1.037 1.00 15.34 H new ATOM 428 N SER A 30 21.728 33.672 -0.565 1.00 51.25 N ATOM 429 CA SER A 30 21.670 34.205 0.791 1.00 62.32 C ATOM 430 C SER A 30 22.993 33.982 1.519 1.00 55.15 C ATOM 431 O SER A 30 23.169 34.420 2.654 1.00 13.41 O ATOM 432 CB SER A 30 20.529 33.549 1.571 1.00 61.22 C ATOM 433 OG SER A 30 20.281 34.235 2.785 1.00 0.34 O ATOM 0 H SER A 30 21.145 32.850 -0.720 1.00 51.25 H new ATOM 0 HA SER A 30 21.487 35.278 0.726 1.00 62.32 H new ATOM 0 HB2 SER A 30 19.625 33.542 0.962 1.00 61.22 H new ATOM 0 HB3 SER A 30 20.779 32.509 1.782 1.00 61.22 H new ATOM 0 HG SER A 30 21.121 34.604 3.130 1.00 0.34 H new TER 439 SER A 30