USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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+ -175:sc= 0 (180deg=-0.0163) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 3.029 1.611 -2.619 1.00 71.01 N ATOM 18 CA LYS A 2 3.465 2.911 -3.114 1.00 44.13 C ATOM 19 C LYS A 2 2.332 3.623 -3.846 1.00 62.13 C ATOM 20 O LYS A 2 2.362 4.840 -4.023 1.00 65.03 O ATOM 21 CB LYS A 2 4.666 2.747 -4.048 1.00 64.04 C ATOM 22 CG LYS A 2 4.295 2.251 -5.435 1.00 62.31 C ATOM 23 CD LYS A 2 4.050 3.404 -6.393 1.00 52.31 C ATOM 24 CE LYS A 2 4.116 2.949 -7.843 1.00 32.43 C ATOM 25 NZ LYS A 2 5.520 2.754 -8.299 1.00 73.34 N ATOM 0 HA LYS A 2 3.758 3.518 -2.258 1.00 44.13 H new ATOM 0 HB2 LYS A 2 5.178 3.705 -4.139 1.00 64.04 H new ATOM 0 HB3 LYS A 2 5.372 2.049 -3.599 1.00 64.04 H new ATOM 0 HG2 LYS A 2 5.094 1.619 -5.822 1.00 62.31 H new ATOM 0 HG3 LYS A 2 3.400 1.632 -5.373 1.00 62.31 H new ATOM 0 HD2 LYS A 2 3.073 3.843 -6.193 1.00 52.31 H new ATOM 0 HD3 LYS A 2 4.791 4.184 -6.222 1.00 52.31 H new ATOM 0 HE2 LYS A 2 3.564 2.016 -7.956 1.00 32.43 H new ATOM 0 HE3 LYS A 2 3.627 3.688 -8.478 1.00 32.43 H new ATOM 0 HZ1 LYS A 2 5.527 2.527 -9.314 1.00 73.34 H new ATOM 0 HZ2 LYS A 2 6.062 3.626 -8.136 1.00 73.34 H new ATOM 0 HZ3 LYS A 2 5.953 1.973 -7.766 1.00 73.34 H new ATOM 39 N GLY A 3 1.332 2.855 -4.269 1.00 1.21 N ATOM 40 CA GLY A 3 0.203 3.431 -4.975 1.00 74.34 C ATOM 41 C GLY A 3 -0.607 4.372 -4.106 1.00 5.42 C ATOM 42 O GLY A 3 -1.144 5.368 -4.591 1.00 34.12 O ATOM 0 H GLY A 3 1.284 1.845 -4.135 1.00 1.21 H new ATOM 0 HA2 GLY A 3 0.563 3.970 -5.851 1.00 74.34 H new ATOM 0 HA3 GLY A 3 -0.442 2.630 -5.337 1.00 74.34 H new ATOM 46 N ARG A 4 -0.695 4.057 -2.818 1.00 2.12 N ATOM 47 CA ARG A 4 -1.447 4.881 -1.879 1.00 42.23 C ATOM 48 C ARG A 4 -0.761 6.228 -1.667 1.00 63.50 C ATOM 49 O ARG A 4 -1.420 7.264 -1.575 1.00 60.54 O ATOM 50 CB ARG A 4 -1.599 4.157 -0.540 1.00 43.42 C ATOM 51 CG ARG A 4 -2.017 2.703 -0.678 1.00 64.52 C ATOM 52 CD ARG A 4 -3.322 2.568 -1.447 1.00 44.33 C ATOM 53 NE ARG A 4 -3.098 2.414 -2.882 1.00 61.41 N ATOM 54 CZ ARG A 4 -4.063 2.129 -3.750 1.00 4.41 C ATOM 55 NH1 ARG A 4 -5.310 1.970 -3.331 1.00 13.45 N ATOM 56 NH2 ARG A 4 -3.780 2.004 -5.040 1.00 52.44 N ATOM 0 H ARG A 4 -0.255 3.237 -2.401 1.00 2.12 H new ATOM 0 HA ARG A 4 -2.436 5.059 -2.302 1.00 42.23 H new ATOM 0 HB2 ARG A 4 -0.653 4.205 -0.001 1.00 43.42 H new ATOM 0 HB3 ARG A 4 -2.337 4.683 0.066 1.00 43.42 H new ATOM 0 HG2 ARG A 4 -1.233 2.145 -1.190 1.00 64.52 H new ATOM 0 HG3 ARG A 4 -2.129 2.260 0.312 1.00 64.52 H new ATOM 0 HD2 ARG A 4 -3.876 1.708 -1.072 1.00 44.33 H new ATOM 0 HD3 ARG A 4 -3.940 3.448 -1.269 1.00 44.33 H new ATOM 0 HE ARG A 4 -2.149 2.532 -3.237 1.00 61.41 H new ATOM 0 HH11 ARG A 4 -5.531 2.066 -2.340 1.00 13.45 H new ATOM 0 HH12 ARG A 4 -6.049 1.751 -4.000 1.00 13.45 H new ATOM 0 HH21 ARG A 4 -2.821 2.127 -5.366 1.00 52.44 H new ATOM 0 HH22 ARG A 4 -4.521 1.785 -5.706 1.00 52.44 H new ATOM 70 N ILE A 5 0.566 6.204 -1.589 1.00 55.04 N ATOM 71 CA ILE A 5 1.340 7.422 -1.389 1.00 2.35 C ATOM 72 C ILE A 5 1.627 8.116 -2.716 1.00 1.44 C ATOM 73 O ILE A 5 1.932 9.309 -2.751 1.00 60.42 O ATOM 74 CB ILE A 5 2.674 7.130 -0.676 1.00 11.31 C ATOM 75 CG1 ILE A 5 3.483 6.099 -1.465 1.00 25.15 C ATOM 76 CG2 ILE A 5 2.421 6.641 0.742 1.00 13.02 C ATOM 77 CD1 ILE A 5 4.938 6.030 -1.053 1.00 75.55 C ATOM 0 H ILE A 5 1.126 5.355 -1.661 1.00 55.04 H new ATOM 0 HA ILE A 5 0.738 8.079 -0.762 1.00 2.35 H new ATOM 0 HB ILE A 5 3.251 8.053 -0.623 1.00 11.31 H new ATOM 0 HG12 ILE A 5 3.030 5.116 -1.335 1.00 25.15 H new ATOM 0 HG13 ILE A 5 3.425 6.339 -2.527 1.00 25.15 H new ATOM 0 HG21 ILE A 5 3.373 6.439 1.233 1.00 13.02 H new ATOM 0 HG22 ILE A 5 1.881 7.406 1.300 1.00 13.02 H new ATOM 0 HG23 ILE A 5 1.828 5.727 0.711 1.00 13.02 H new ATOM 0 HD11 ILE A 5 5.451 5.279 -1.653 1.00 75.55 H new ATOM 0 HD12 ILE A 5 5.407 7.001 -1.209 1.00 75.55 H new ATOM 0 HD13 ILE A 5 5.005 5.760 0.001 1.00 75.55 H new ATOM 89 N ASP A 6 1.526 7.363 -3.805 1.00 34.11 N ATOM 90 CA ASP A 6 1.771 7.906 -5.136 1.00 23.01 C ATOM 91 C ASP A 6 0.680 8.897 -5.528 1.00 41.32 C ATOM 92 O ASP A 6 0.948 9.902 -6.187 1.00 20.24 O ATOM 93 CB ASP A 6 1.846 6.777 -6.165 1.00 32.11 C ATOM 94 CG ASP A 6 3.274 6.393 -6.500 1.00 75.43 C ATOM 95 OD1 ASP A 6 4.132 6.452 -5.595 1.00 74.42 O ATOM 96 OD2 ASP A 6 3.533 6.034 -7.668 1.00 70.32 O ATOM 0 H ASP A 6 1.276 6.374 -3.793 1.00 34.11 H new ATOM 0 HA ASP A 6 2.725 8.433 -5.116 1.00 23.01 H new ATOM 0 HB2 ASP A 6 1.319 5.904 -5.781 1.00 32.11 H new ATOM 0 HB3 ASP A 6 1.332 7.085 -7.076 1.00 32.11 H new ATOM 101 N ALA A 7 -0.551 8.607 -5.120 1.00 22.30 N ATOM 102 CA ALA A 7 -1.682 9.473 -5.428 1.00 31.31 C ATOM 103 C ALA A 7 -1.467 10.876 -4.871 1.00 20.22 C ATOM 104 O ALA A 7 -1.503 11.870 -5.596 1.00 51.01 O ATOM 105 CB ALA A 7 -2.969 8.876 -4.877 1.00 61.35 C ATOM 0 H ALA A 7 -0.790 7.779 -4.575 1.00 22.30 H new ATOM 0 HA ALA A 7 -1.765 9.550 -6.512 1.00 31.31 H new ATOM 0 HB1 ALA A 7 -3.806 9.533 -5.114 1.00 61.35 H new ATOM 0 HB2 ALA A 7 -3.138 7.897 -5.326 1.00 61.35 H new ATOM 0 HB3 ALA A 7 -2.887 8.769 -3.795 1.00 61.35 H new ATOM 111 N PRO A 8 -1.238 10.961 -3.552 1.00 13.11 N ATOM 112 CA PRO A 8 -1.013 12.238 -2.869 1.00 12.35 C ATOM 113 C PRO A 8 0.325 12.867 -3.240 1.00 65.45 C ATOM 114 O PRO A 8 0.472 14.089 -3.230 1.00 64.15 O ATOM 115 CB PRO A 8 -1.031 11.855 -1.387 1.00 2.55 C ATOM 116 CG PRO A 8 -0.635 10.419 -1.361 1.00 51.54 C ATOM 117 CD PRO A 8 -1.181 9.817 -2.626 1.00 55.23 C ATOM 0 HA PRO A 8 -1.761 12.983 -3.141 1.00 12.35 H new ATOM 0 HB2 PRO A 8 -0.337 12.467 -0.812 1.00 2.55 H new ATOM 0 HB3 PRO A 8 -2.020 12.001 -0.953 1.00 2.55 H new ATOM 0 HG2 PRO A 8 0.449 10.314 -1.315 1.00 51.54 H new ATOM 0 HG3 PRO A 8 -1.042 9.918 -0.483 1.00 51.54 H new ATOM 0 HD2 PRO A 8 -0.535 9.025 -3.005 1.00 55.23 H new ATOM 0 HD3 PRO A 8 -2.166 9.378 -2.469 1.00 55.23 H new ATOM 125 N ASP A 9 1.298 12.024 -3.569 1.00 25.25 N ATOM 126 CA ASP A 9 2.625 12.497 -3.946 1.00 3.25 C ATOM 127 C ASP A 9 2.645 12.956 -5.400 1.00 45.22 C ATOM 128 O ASP A 9 3.554 13.671 -5.824 1.00 14.51 O ATOM 129 CB ASP A 9 3.663 11.395 -3.731 1.00 64.33 C ATOM 130 CG ASP A 9 5.082 11.885 -3.946 1.00 53.22 C ATOM 131 OD1 ASP A 9 5.408 12.990 -3.462 1.00 73.44 O ATOM 132 OD2 ASP A 9 5.866 11.164 -4.598 1.00 0.35 O ATOM 0 H ASP A 9 1.193 11.010 -3.582 1.00 25.25 H new ATOM 0 HA ASP A 9 2.874 13.348 -3.312 1.00 3.25 H new ATOM 0 HB2 ASP A 9 3.567 11.002 -2.719 1.00 64.33 H new ATOM 0 HB3 ASP A 9 3.459 10.570 -4.414 1.00 64.33 H new ATOM 137 N PHE A 10 1.639 12.539 -6.161 1.00 13.31 N ATOM 138 CA PHE A 10 1.542 12.906 -7.569 1.00 72.20 C ATOM 139 C PHE A 10 1.514 14.422 -7.736 1.00 2.34 C ATOM 140 O PHE A 10 2.317 15.007 -8.463 1.00 62.01 O ATOM 141 CB PHE A 10 0.288 12.290 -8.193 1.00 33.00 C ATOM 142 CG PHE A 10 0.565 11.501 -9.440 1.00 74.45 C ATOM 143 CD1 PHE A 10 1.270 10.310 -9.380 1.00 62.32 C ATOM 144 CD2 PHE A 10 0.119 11.949 -10.673 1.00 50.23 C ATOM 145 CE1 PHE A 10 1.527 9.582 -10.527 1.00 20.13 C ATOM 146 CE2 PHE A 10 0.372 11.225 -11.823 1.00 44.53 C ATOM 147 CZ PHE A 10 1.077 10.040 -11.750 1.00 35.34 C ATOM 0 H PHE A 10 0.879 11.947 -5.826 1.00 13.31 H new ATOM 0 HA PHE A 10 2.423 12.518 -8.081 1.00 72.20 H new ATOM 0 HB2 PHE A 10 -0.191 11.640 -7.460 1.00 33.00 H new ATOM 0 HB3 PHE A 10 -0.420 13.085 -8.426 1.00 33.00 H new ATOM 0 HD1 PHE A 10 1.623 9.946 -8.426 1.00 62.32 H new ATOM 0 HD2 PHE A 10 -0.433 12.875 -10.736 1.00 50.23 H new ATOM 0 HE1 PHE A 10 2.079 8.656 -10.467 1.00 20.13 H new ATOM 0 HE2 PHE A 10 0.019 11.586 -12.778 1.00 44.53 H new ATOM 0 HZ PHE A 10 1.276 9.473 -12.647 1.00 35.34 H new ATOM 157 N PRO A 11 0.567 15.076 -7.046 1.00 63.41 N ATOM 158 CA PRO A 11 0.411 16.532 -7.101 1.00 2.23 C ATOM 159 C PRO A 11 1.557 17.264 -6.411 1.00 1.34 C ATOM 160 O PRO A 11 1.883 18.398 -6.762 1.00 50.10 O ATOM 161 CB PRO A 11 -0.904 16.776 -6.357 1.00 12.12 C ATOM 162 CG PRO A 11 -1.044 15.609 -5.441 1.00 44.31 C ATOM 163 CD PRO A 11 -0.424 14.443 -6.160 1.00 24.25 C ATOM 0 HA PRO A 11 0.412 16.904 -8.126 1.00 2.23 H new ATOM 0 HB2 PRO A 11 -0.877 17.714 -5.802 1.00 12.12 H new ATOM 0 HB3 PRO A 11 -1.744 16.839 -7.049 1.00 12.12 H new ATOM 0 HG2 PRO A 11 -0.541 15.795 -4.492 1.00 44.31 H new ATOM 0 HG3 PRO A 11 -2.092 15.415 -5.213 1.00 44.31 H new ATOM 0 HD2 PRO A 11 0.045 13.746 -5.465 1.00 24.25 H new ATOM 0 HD3 PRO A 11 -1.166 13.879 -6.725 1.00 24.25 H new ATOM 171 N SER A 12 2.165 16.609 -5.427 1.00 62.42 N ATOM 172 CA SER A 12 3.273 17.199 -4.685 1.00 41.04 C ATOM 173 C SER A 12 4.585 17.035 -5.447 1.00 21.14 C ATOM 174 O SER A 12 5.565 17.729 -5.174 1.00 74.02 O ATOM 175 CB SER A 12 3.389 16.556 -3.302 1.00 71.32 C ATOM 176 OG SER A 12 2.888 17.418 -2.295 1.00 71.32 O ATOM 0 H SER A 12 1.909 15.669 -5.125 1.00 62.42 H new ATOM 0 HA SER A 12 3.072 18.264 -4.566 1.00 41.04 H new ATOM 0 HB2 SER A 12 2.838 15.616 -3.287 1.00 71.32 H new ATOM 0 HB3 SER A 12 4.432 16.317 -3.095 1.00 71.32 H new ATOM 0 HG SER A 12 2.972 16.983 -1.421 1.00 71.32 H new ATOM 182 N SER A 13 4.596 16.111 -6.402 1.00 50.12 N ATOM 183 CA SER A 13 5.788 15.852 -7.201 1.00 71.22 C ATOM 184 C SER A 13 6.249 17.118 -7.916 1.00 10.51 C ATOM 185 O SER A 13 7.407 17.526 -7.826 1.00 2.11 O ATOM 186 CB SER A 13 5.512 14.748 -8.223 1.00 61.55 C ATOM 187 OG SER A 13 6.545 13.778 -8.218 1.00 24.32 O ATOM 0 H SER A 13 3.793 15.529 -6.641 1.00 50.12 H new ATOM 0 HA SER A 13 6.582 15.526 -6.529 1.00 71.22 H new ATOM 0 HB2 SER A 13 4.559 14.270 -7.998 1.00 61.55 H new ATOM 0 HB3 SER A 13 5.423 15.184 -9.218 1.00 61.55 H new ATOM 0 HG SER A 13 6.344 13.083 -8.879 1.00 24.32 H new ATOM 193 N PRO A 14 5.321 17.757 -8.644 1.00 60.01 N ATOM 194 CA PRO A 14 5.607 18.987 -9.389 1.00 23.14 C ATOM 195 C PRO A 14 5.847 20.179 -8.469 1.00 12.15 C ATOM 196 O PRO A 14 6.504 21.147 -8.850 1.00 24.14 O ATOM 197 CB PRO A 14 4.341 19.200 -10.222 1.00 10.23 C ATOM 198 CG PRO A 14 3.265 18.507 -9.459 1.00 52.52 C ATOM 199 CD PRO A 14 3.921 17.328 -8.796 1.00 74.22 C ATOM 0 HA PRO A 14 6.516 18.901 -9.985 1.00 23.14 H new ATOM 0 HB2 PRO A 14 4.120 20.261 -10.343 1.00 10.23 H new ATOM 0 HB3 PRO A 14 4.450 18.781 -11.222 1.00 10.23 H new ATOM 0 HG2 PRO A 14 2.820 19.173 -8.720 1.00 52.52 H new ATOM 0 HG3 PRO A 14 2.462 18.185 -10.122 1.00 52.52 H new ATOM 0 HD2 PRO A 14 3.463 17.103 -7.833 1.00 74.22 H new ATOM 0 HD3 PRO A 14 3.840 16.428 -9.406 1.00 74.22 H new ATOM 207 N ALA A 15 5.309 20.102 -7.256 1.00 22.14 N ATOM 208 CA ALA A 15 5.467 21.174 -6.280 1.00 71.25 C ATOM 209 C ALA A 15 6.821 21.088 -5.584 1.00 70.15 C ATOM 210 O ALA A 15 7.486 22.103 -5.372 1.00 74.42 O ATOM 211 CB ALA A 15 4.342 21.127 -5.258 1.00 35.54 C ATOM 0 H ALA A 15 4.760 19.308 -6.926 1.00 22.14 H new ATOM 0 HA ALA A 15 5.421 22.125 -6.811 1.00 71.25 H new ATOM 0 HB1 ALA A 15 4.473 21.933 -4.536 1.00 35.54 H new ATOM 0 HB2 ALA A 15 3.385 21.246 -5.765 1.00 35.54 H new ATOM 0 HB3 ALA A 15 4.361 20.168 -4.740 1.00 35.54 H new ATOM 217 N ILE A 16 7.223 19.872 -5.231 1.00 62.11 N ATOM 218 CA ILE A 16 8.498 19.655 -4.559 1.00 65.23 C ATOM 219 C ILE A 16 9.663 19.791 -5.534 1.00 24.31 C ATOM 220 O ILE A 16 10.742 20.261 -5.168 1.00 73.51 O ATOM 221 CB ILE A 16 8.557 18.265 -3.898 1.00 12.34 C ATOM 222 CG1 ILE A 16 9.759 18.175 -2.955 1.00 51.13 C ATOM 223 CG2 ILE A 16 8.625 17.176 -4.958 1.00 1.32 C ATOM 224 CD1 ILE A 16 9.582 18.958 -1.673 1.00 51.44 C ATOM 0 H ILE A 16 6.684 19.022 -5.399 1.00 62.11 H new ATOM 0 HA ILE A 16 8.582 20.420 -3.787 1.00 65.23 H new ATOM 0 HB ILE A 16 7.649 18.118 -3.313 1.00 12.34 H new ATOM 0 HG12 ILE A 16 9.940 17.129 -2.710 1.00 51.13 H new ATOM 0 HG13 ILE A 16 10.646 18.539 -3.474 1.00 51.13 H new ATOM 0 HG21 ILE A 16 8.666 16.200 -4.475 1.00 1.32 H new ATOM 0 HG22 ILE A 16 7.740 17.230 -5.592 1.00 1.32 H new ATOM 0 HG23 ILE A 16 9.517 17.317 -5.568 1.00 1.32 H new ATOM 0 HD11 ILE A 16 10.472 18.848 -1.054 1.00 51.44 H new ATOM 0 HD12 ILE A 16 9.431 20.012 -1.908 1.00 51.44 H new ATOM 0 HD13 ILE A 16 8.715 18.579 -1.132 1.00 51.44 H new ATOM 236 N LEU A 17 9.439 19.378 -6.777 1.00 11.44 N ATOM 237 CA LEU A 17 10.469 19.456 -7.806 1.00 65.32 C ATOM 238 C LEU A 17 10.641 20.889 -8.298 1.00 43.22 C ATOM 239 O LEU A 17 11.741 21.305 -8.659 1.00 65.23 O ATOM 240 CB LEU A 17 10.115 18.541 -8.980 1.00 23.32 C ATOM 241 CG LEU A 17 11.037 18.623 -10.197 1.00 53.43 C ATOM 242 CD1 LEU A 17 12.421 18.093 -9.856 1.00 53.42 C ATOM 243 CD2 LEU A 17 10.443 17.855 -11.369 1.00 31.33 C ATOM 0 H LEU A 17 8.553 18.986 -7.096 1.00 11.44 H new ATOM 0 HA LEU A 17 11.411 19.127 -7.367 1.00 65.32 H new ATOM 0 HB2 LEU A 17 10.109 17.511 -8.623 1.00 23.32 H new ATOM 0 HB3 LEU A 17 9.100 18.773 -9.302 1.00 23.32 H new ATOM 0 HG LEU A 17 11.133 19.670 -10.486 1.00 53.43 H new ATOM 0 HD11 LEU A 17 13.063 18.160 -10.735 1.00 53.42 H new ATOM 0 HD12 LEU A 17 12.849 18.687 -9.048 1.00 53.42 H new ATOM 0 HD13 LEU A 17 12.345 17.052 -9.541 1.00 53.42 H new ATOM 0 HD21 LEU A 17 11.113 17.924 -12.226 1.00 31.33 H new ATOM 0 HD22 LEU A 17 10.316 16.809 -11.091 1.00 31.33 H new ATOM 0 HD23 LEU A 17 9.474 18.281 -11.630 1.00 31.33 H new ATOM 255 N GLY A 18 9.545 21.642 -8.307 1.00 62.14 N ATOM 256 CA GLY A 18 9.596 23.022 -8.755 1.00 24.54 C ATOM 257 C GLY A 18 10.074 23.965 -7.669 1.00 45.52 C ATOM 258 O GLY A 18 10.663 25.008 -7.957 1.00 52.00 O ATOM 0 H GLY A 18 8.623 21.321 -8.012 1.00 62.14 H new ATOM 0 HA2 GLY A 18 10.260 23.097 -9.616 1.00 24.54 H new ATOM 0 HA3 GLY A 18 8.605 23.330 -9.089 1.00 24.54 H new ATOM 262 N LYS A 19 9.820 23.602 -6.417 1.00 25.42 N ATOM 263 CA LYS A 19 10.228 24.423 -5.283 1.00 61.02 C ATOM 264 C LYS A 19 11.704 24.212 -4.962 1.00 2.35 C ATOM 265 O LYS A 19 12.381 25.123 -4.486 1.00 24.14 O ATOM 266 CB LYS A 19 9.376 24.094 -4.056 1.00 34.43 C ATOM 267 CG LYS A 19 7.983 24.699 -4.102 1.00 23.21 C ATOM 268 CD LYS A 19 7.112 24.181 -2.970 1.00 22.32 C ATOM 269 CE LYS A 19 6.776 25.282 -1.976 1.00 44.00 C ATOM 270 NZ LYS A 19 5.532 26.008 -2.352 1.00 35.31 N ATOM 0 H LYS A 19 9.333 22.743 -6.161 1.00 25.42 H new ATOM 0 HA LYS A 19 10.079 25.469 -5.551 1.00 61.02 H new ATOM 0 HB2 LYS A 19 9.290 23.011 -3.964 1.00 34.43 H new ATOM 0 HB3 LYS A 19 9.888 24.450 -3.162 1.00 34.43 H new ATOM 0 HG2 LYS A 19 8.055 25.785 -4.039 1.00 23.21 H new ATOM 0 HG3 LYS A 19 7.515 24.465 -5.058 1.00 23.21 H new ATOM 0 HD2 LYS A 19 6.191 23.765 -3.379 1.00 22.32 H new ATOM 0 HD3 LYS A 19 7.627 23.370 -2.455 1.00 22.32 H new ATOM 0 HE2 LYS A 19 6.658 24.850 -0.982 1.00 44.00 H new ATOM 0 HE3 LYS A 19 7.605 25.987 -1.921 1.00 44.00 H new ATOM 0 HZ1 LYS A 19 5.337 26.750 -1.650 1.00 35.31 H new ATOM 0 HZ2 LYS A 19 5.653 26.442 -3.290 1.00 35.31 H new ATOM 0 HZ3 LYS A 19 4.735 25.340 -2.380 1.00 35.31 H new ATOM 284 N ALA A 20 12.197 23.007 -5.226 1.00 35.51 N ATOM 285 CA ALA A 20 13.593 22.678 -4.968 1.00 0.22 C ATOM 286 C ALA A 20 14.519 23.440 -5.910 1.00 62.50 C ATOM 287 O ALA A 20 15.630 23.813 -5.536 1.00 25.23 O ATOM 288 CB ALA A 20 13.816 21.179 -5.102 1.00 43.13 C ATOM 0 H ALA A 20 11.649 22.241 -5.619 1.00 35.51 H new ATOM 0 HA ALA A 20 13.829 22.978 -3.947 1.00 0.22 H new ATOM 0 HB1 ALA A 20 14.863 20.948 -4.907 1.00 43.13 H new ATOM 0 HB2 ALA A 20 13.188 20.652 -4.384 1.00 43.13 H new ATOM 0 HB3 ALA A 20 13.557 20.861 -6.112 1.00 43.13 H new ATOM 294 N ALA A 21 14.054 23.666 -7.134 1.00 63.23 N ATOM 295 CA ALA A 21 14.841 24.384 -8.130 1.00 31.24 C ATOM 296 C ALA A 21 14.931 25.868 -7.791 1.00 63.04 C ATOM 297 O ALA A 21 15.984 26.488 -7.946 1.00 0.11 O ATOM 298 CB ALA A 21 14.242 24.192 -9.515 1.00 35.32 C ATOM 0 H ALA A 21 13.136 23.362 -7.460 1.00 63.23 H new ATOM 0 HA ALA A 21 15.851 23.974 -8.124 1.00 31.24 H new ATOM 0 HB1 ALA A 21 14.840 24.734 -10.248 1.00 35.32 H new ATOM 0 HB2 ALA A 21 14.235 23.131 -9.765 1.00 35.32 H new ATOM 0 HB3 ALA A 21 13.221 24.574 -9.526 1.00 35.32 H new ATOM 304 N THR A 22 13.820 26.434 -7.329 1.00 65.23 N ATOM 305 CA THR A 22 13.774 27.846 -6.971 1.00 70.31 C ATOM 306 C THR A 22 14.360 28.080 -5.583 1.00 55.54 C ATOM 307 O THR A 22 14.804 29.184 -5.265 1.00 64.55 O ATOM 308 CB THR A 22 12.332 28.387 -7.006 1.00 22.12 C ATOM 309 OG1 THR A 22 12.330 29.792 -6.732 1.00 52.41 O ATOM 310 CG2 THR A 22 11.459 27.666 -5.990 1.00 70.21 C ATOM 0 H THR A 22 12.940 25.936 -7.194 1.00 65.23 H new ATOM 0 HA THR A 22 14.372 28.380 -7.709 1.00 70.31 H new ATOM 0 HB THR A 22 11.925 28.210 -8.002 1.00 22.12 H new ATOM 0 HG1 THR A 22 11.410 30.129 -6.758 1.00 52.41 H new ATOM 0 HG21 THR A 22 10.446 28.065 -6.033 1.00 70.21 H new ATOM 0 HG22 THR A 22 11.440 26.600 -6.218 1.00 70.21 H new ATOM 0 HG23 THR A 22 11.866 27.815 -4.990 1.00 70.21 H new ATOM 318 N ASP A 23 14.357 27.037 -4.761 1.00 50.12 N ATOM 319 CA ASP A 23 14.890 27.130 -3.407 1.00 21.50 C ATOM 320 C ASP A 23 16.415 27.157 -3.424 1.00 62.30 C ATOM 321 O ASP A 23 17.043 27.874 -2.645 1.00 14.31 O ATOM 322 CB ASP A 23 14.398 25.954 -2.561 1.00 10.20 C ATOM 323 CG ASP A 23 13.022 26.199 -1.975 1.00 15.24 C ATOM 324 OD1 ASP A 23 12.538 27.348 -2.054 1.00 42.22 O ATOM 325 OD2 ASP A 23 12.427 25.242 -1.437 1.00 22.22 O ATOM 0 H ASP A 23 13.992 26.117 -5.008 1.00 50.12 H new ATOM 0 HA ASP A 23 14.533 28.060 -2.965 1.00 21.50 H new ATOM 0 HB2 ASP A 23 14.373 25.054 -3.175 1.00 10.20 H new ATOM 0 HB3 ASP A 23 15.106 25.770 -1.753 1.00 10.20 H new ATOM 330 N VAL A 24 17.006 26.369 -4.317 1.00 42.11 N ATOM 331 CA VAL A 24 18.458 26.303 -4.436 1.00 32.31 C ATOM 332 C VAL A 24 19.017 27.576 -5.060 1.00 50.14 C ATOM 333 O VAL A 24 20.105 28.029 -4.705 1.00 22.22 O ATOM 334 CB VAL A 24 18.897 25.093 -5.283 1.00 11.25 C ATOM 335 CG1 VAL A 24 20.410 25.068 -5.433 1.00 62.14 C ATOM 336 CG2 VAL A 24 18.393 23.799 -4.663 1.00 31.52 C ATOM 0 H VAL A 24 16.502 25.768 -4.968 1.00 42.11 H new ATOM 0 HA VAL A 24 18.854 26.193 -3.426 1.00 32.31 H new ATOM 0 HB VAL A 24 18.459 25.188 -6.277 1.00 11.25 H new ATOM 0 HG11 VAL A 24 20.702 24.207 -6.034 1.00 62.14 H new ATOM 0 HG12 VAL A 24 20.742 25.983 -5.924 1.00 62.14 H new ATOM 0 HG13 VAL A 24 20.872 24.997 -4.448 1.00 62.14 H new ATOM 0 HG21 VAL A 24 18.712 22.954 -5.274 1.00 31.52 H new ATOM 0 HG22 VAL A 24 18.801 23.694 -3.658 1.00 31.52 H new ATOM 0 HG23 VAL A 24 17.304 23.820 -4.613 1.00 31.52 H new ATOM 346 N VAL A 25 18.265 28.151 -5.994 1.00 32.42 N ATOM 347 CA VAL A 25 18.684 29.374 -6.668 1.00 21.35 C ATOM 348 C VAL A 25 18.645 30.566 -5.718 1.00 30.53 C ATOM 349 O VAL A 25 19.499 31.450 -5.779 1.00 73.34 O ATOM 350 CB VAL A 25 17.795 29.675 -7.889 1.00 31.04 C ATOM 351 CG1 VAL A 25 18.227 30.971 -8.557 1.00 41.03 C ATOM 352 CG2 VAL A 25 17.835 28.517 -8.875 1.00 12.42 C ATOM 0 H VAL A 25 17.362 27.789 -6.301 1.00 32.42 H new ATOM 0 HA VAL A 25 19.708 29.215 -7.005 1.00 21.35 H new ATOM 0 HB VAL A 25 16.767 29.796 -7.548 1.00 31.04 H new ATOM 0 HG11 VAL A 25 17.588 31.167 -9.418 1.00 41.03 H new ATOM 0 HG12 VAL A 25 18.141 31.793 -7.846 1.00 41.03 H new ATOM 0 HG13 VAL A 25 19.262 30.883 -8.887 1.00 41.03 H new ATOM 0 HG21 VAL A 25 17.201 28.747 -9.732 1.00 12.42 H new ATOM 0 HG22 VAL A 25 18.860 28.362 -9.213 1.00 12.42 H new ATOM 0 HG23 VAL A 25 17.473 27.612 -8.388 1.00 12.42 H new ATOM 362 N ALA A 26 17.648 30.582 -4.839 1.00 2.22 N ATOM 363 CA ALA A 26 17.499 31.664 -3.874 1.00 11.15 C ATOM 364 C ALA A 26 18.435 31.473 -2.685 1.00 71.41 C ATOM 365 O ALA A 26 18.921 32.442 -2.103 1.00 41.04 O ATOM 366 CB ALA A 26 16.055 31.755 -3.402 1.00 22.25 C ATOM 0 H ALA A 26 16.932 29.858 -4.776 1.00 2.22 H new ATOM 0 HA ALA A 26 17.768 32.598 -4.368 1.00 11.15 H new ATOM 0 HB1 ALA A 26 15.958 32.567 -2.682 1.00 22.25 H new ATOM 0 HB2 ALA A 26 15.405 31.947 -4.255 1.00 22.25 H new ATOM 0 HB3 ALA A 26 15.766 30.816 -2.930 1.00 22.25 H new ATOM 372 N ALA A 27 18.683 30.216 -2.329 1.00 53.33 N ATOM 373 CA ALA A 27 19.562 29.898 -1.211 1.00 14.32 C ATOM 374 C ALA A 27 20.966 30.445 -1.443 1.00 51.24 C ATOM 375 O ALA A 27 21.743 30.607 -0.502 1.00 72.23 O ATOM 376 CB ALA A 27 19.609 28.394 -0.988 1.00 61.12 C ATOM 0 H ALA A 27 18.287 29.402 -2.799 1.00 53.33 H new ATOM 0 HA ALA A 27 19.159 30.374 -0.317 1.00 14.32 H new ATOM 0 HB1 ALA A 27 20.269 28.171 -0.150 1.00 61.12 H new ATOM 0 HB2 ALA A 27 18.606 28.027 -0.768 1.00 61.12 H new ATOM 0 HB3 ALA A 27 19.985 27.905 -1.886 1.00 61.12 H new