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 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 85:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.109 1.547 -2.862 1.00 5.41 N ATOM 18 CA LYS A 2 3.566 2.843 -3.350 1.00 40.22 C ATOM 19 C LYS A 2 2.446 3.574 -4.083 1.00 73.24 C ATOM 20 O LYS A 2 2.495 4.791 -4.257 1.00 71.34 O ATOM 21 CB LYS A 2 4.768 2.666 -4.281 1.00 1.05 C ATOM 22 CG LYS A 2 4.394 2.189 -5.673 1.00 43.13 C ATOM 23 CD LYS A 2 4.172 3.356 -6.621 1.00 70.32 C ATOM 24 CE LYS A 2 5.451 3.729 -7.355 1.00 73.34 C ATOM 25 NZ LYS A 2 5.548 5.196 -7.590 1.00 12.11 N ATOM 0 HA LYS A 2 3.865 3.442 -2.490 1.00 40.22 H new ATOM 0 HB2 LYS A 2 5.297 3.615 -4.361 1.00 1.05 H new ATOM 0 HB3 LYS A 2 5.460 1.952 -3.835 1.00 1.05 H new ATOM 0 HG2 LYS A 2 5.184 1.547 -6.063 1.00 43.13 H new ATOM 0 HG3 LYS A 2 3.489 1.584 -5.620 1.00 43.13 H new ATOM 0 HD2 LYS A 2 3.399 3.097 -7.344 1.00 70.32 H new ATOM 0 HD3 LYS A 2 3.808 4.217 -6.061 1.00 70.32 H new ATOM 0 HE2 LYS A 2 6.312 3.396 -6.776 1.00 73.34 H new ATOM 0 HE3 LYS A 2 5.488 3.205 -8.310 1.00 73.34 H new ATOM 0 HZ1 LYS A 2 6.433 5.409 -8.092 1.00 12.11 H new ATOM 0 HZ2 LYS A 2 4.740 5.510 -8.164 1.00 12.11 H new ATOM 0 HZ3 LYS A 2 5.539 5.695 -6.678 1.00 12.11 H new ATOM 39 N GLY A 3 1.435 2.822 -4.510 1.00 42.44 N ATOM 40 CA GLY A 3 0.316 3.417 -5.218 1.00 64.45 C ATOM 41 C GLY A 3 -0.500 4.343 -4.339 1.00 40.14 C ATOM 42 O GLY A 3 -1.004 5.366 -4.804 1.00 5.15 O ATOM 0 H GLY A 3 1.371 1.813 -4.378 1.00 42.44 H new ATOM 0 HA2 GLY A 3 0.689 3.973 -6.078 1.00 64.45 H new ATOM 0 HA3 GLY A 3 -0.328 2.626 -5.604 1.00 64.45 H new ATOM 46 N ARG A 4 -0.633 3.984 -3.067 1.00 30.12 N ATOM 47 CA ARG A 4 -1.397 4.789 -2.121 1.00 42.35 C ATOM 48 C ARG A 4 -0.708 6.127 -1.866 1.00 20.32 C ATOM 49 O ARG A 4 -1.363 7.165 -1.767 1.00 73.51 O ATOM 50 CB ARG A 4 -1.574 4.035 -0.803 1.00 33.43 C ATOM 51 CG ARG A 4 -2.437 2.789 -0.925 1.00 11.30 C ATOM 52 CD ARG A 4 -3.838 3.128 -1.410 1.00 33.35 C ATOM 53 NE ARG A 4 -4.709 1.955 -1.428 1.00 41.34 N ATOM 54 CZ ARG A 4 -5.241 1.417 -0.337 1.00 3.24 C ATOM 55 NH1 ARG A 4 -4.992 1.944 0.855 1.00 72.24 N ATOM 56 NH2 ARG A 4 -6.023 0.350 -0.435 1.00 54.20 N ATOM 0 H ARG A 4 -0.222 3.141 -2.667 1.00 30.12 H new ATOM 0 HA ARG A 4 -2.378 4.982 -2.555 1.00 42.35 H new ATOM 0 HB2 ARG A 4 -0.593 3.751 -0.422 1.00 33.43 H new ATOM 0 HB3 ARG A 4 -2.020 4.705 -0.068 1.00 33.43 H new ATOM 0 HG2 ARG A 4 -1.971 2.088 -1.617 1.00 11.30 H new ATOM 0 HG3 ARG A 4 -2.496 2.290 0.042 1.00 11.30 H new ATOM 0 HD2 ARG A 4 -4.271 3.891 -0.763 1.00 33.35 H new ATOM 0 HD3 ARG A 4 -3.782 3.553 -2.412 1.00 33.35 H new ATOM 0 HE ARG A 4 -4.920 1.526 -2.329 1.00 41.34 H new ATOM 0 HH11 ARG A 4 -4.391 2.764 0.935 1.00 72.24 H new ATOM 0 HH12 ARG A 4 -5.402 1.529 1.692 1.00 72.24 H new ATOM 0 HH21 ARG A 4 -6.216 -0.058 -1.349 1.00 54.20 H new ATOM 0 HH22 ARG A 4 -6.431 -0.062 0.404 1.00 54.20 H new ATOM 70 N ILE A 5 0.616 6.093 -1.759 1.00 41.53 N ATOM 71 CA ILE A 5 1.393 7.303 -1.516 1.00 31.52 C ATOM 72 C ILE A 5 1.710 8.024 -2.821 1.00 51.41 C ATOM 73 O ILE A 5 2.026 9.214 -2.823 1.00 45.24 O ATOM 74 CB ILE A 5 2.711 6.987 -0.784 1.00 14.14 C ATOM 75 CG1 ILE A 5 3.614 6.121 -1.664 1.00 31.11 C ATOM 76 CG2 ILE A 5 2.428 6.292 0.540 1.00 52.40 C ATOM 77 CD1 ILE A 5 4.946 5.795 -1.026 1.00 44.33 C ATOM 0 H ILE A 5 1.173 5.242 -1.837 1.00 41.53 H new ATOM 0 HA ILE A 5 0.782 7.949 -0.886 1.00 31.52 H new ATOM 0 HB ILE A 5 3.228 7.924 -0.577 1.00 14.14 H new ATOM 0 HG12 ILE A 5 3.096 5.191 -1.899 1.00 31.11 H new ATOM 0 HG13 ILE A 5 3.789 6.636 -2.609 1.00 31.11 H new ATOM 0 HG21 ILE A 5 3.369 6.075 1.046 1.00 52.40 H new ATOM 0 HG22 ILE A 5 1.819 6.942 1.169 1.00 52.40 H new ATOM 0 HG23 ILE A 5 1.893 5.361 0.355 1.00 52.40 H new ATOM 0 HD11 ILE A 5 5.534 5.179 -1.706 1.00 44.33 H new ATOM 0 HD12 ILE A 5 5.485 6.719 -0.816 1.00 44.33 H new ATOM 0 HD13 ILE A 5 4.781 5.252 -0.095 1.00 44.33 H new ATOM 89 N ASP A 6 1.621 7.297 -3.929 1.00 51.54 N ATOM 90 CA ASP A 6 1.895 7.869 -5.243 1.00 23.13 C ATOM 91 C ASP A 6 0.818 8.876 -5.633 1.00 10.00 C ATOM 92 O ASP A 6 1.104 9.891 -6.267 1.00 51.12 O ATOM 93 CB ASP A 6 1.983 6.763 -6.296 1.00 35.04 C ATOM 94 CG ASP A 6 2.053 7.312 -7.707 1.00 62.31 C ATOM 95 OD1 ASP A 6 3.077 7.940 -8.049 1.00 51.22 O ATOM 96 OD2 ASP A 6 1.085 7.112 -8.470 1.00 22.20 O ATOM 0 H ASP A 6 1.361 6.311 -3.944 1.00 51.54 H new ATOM 0 HA ASP A 6 2.852 8.389 -5.193 1.00 23.13 H new ATOM 0 HB2 ASP A 6 2.864 6.151 -6.103 1.00 35.04 H new ATOM 0 HB3 ASP A 6 1.115 6.110 -6.206 1.00 35.04 H new ATOM 101 N ALA A 7 -0.421 8.587 -5.250 1.00 55.04 N ATOM 102 CA ALA A 7 -1.541 9.468 -5.559 1.00 73.54 C ATOM 103 C ALA A 7 -1.326 10.857 -4.969 1.00 32.00 C ATOM 104 O ALA A 7 -1.345 11.867 -5.673 1.00 62.32 O ATOM 105 CB ALA A 7 -2.842 8.868 -5.044 1.00 45.52 C ATOM 0 H ALA A 7 -0.675 7.750 -4.725 1.00 55.04 H new ATOM 0 HA ALA A 7 -1.604 9.569 -6.642 1.00 73.54 H new ATOM 0 HB1 ALA A 7 -3.670 9.536 -5.281 1.00 45.52 H new ATOM 0 HB2 ALA A 7 -3.009 7.901 -5.518 1.00 45.52 H new ATOM 0 HB3 ALA A 7 -2.780 8.737 -3.964 1.00 45.52 H new ATOM 111 N PRO A 8 -1.118 10.913 -3.645 1.00 62.51 N ATOM 112 CA PRO A 8 -0.895 12.173 -2.931 1.00 15.20 C ATOM 113 C PRO A 8 0.453 12.801 -3.268 1.00 73.35 C ATOM 114 O PRO A 8 0.606 14.022 -3.234 1.00 72.20 O ATOM 115 CB PRO A 8 -0.939 11.759 -1.458 1.00 63.10 C ATOM 116 CG PRO A 8 -0.552 10.320 -1.458 1.00 14.23 C ATOM 117 CD PRO A 8 -1.083 9.749 -2.744 1.00 25.34 C ATOM 0 HA PRO A 8 -1.634 12.928 -3.198 1.00 15.20 H new ATOM 0 HB2 PRO A 8 -0.250 12.354 -0.859 1.00 63.10 H new ATOM 0 HB3 PRO A 8 -1.934 11.902 -1.036 1.00 63.10 H new ATOM 0 HG2 PRO A 8 0.530 10.207 -1.398 1.00 14.23 H new ATOM 0 HG3 PRO A 8 -0.975 9.802 -0.597 1.00 14.23 H new ATOM 0 HD2 PRO A 8 -0.437 8.961 -3.131 1.00 25.34 H new ATOM 0 HD3 PRO A 8 -2.073 9.313 -2.612 1.00 25.34 H new ATOM 125 N ASP A 9 1.427 11.958 -3.595 1.00 12.53 N ATOM 126 CA ASP A 9 2.762 12.431 -3.940 1.00 44.12 C ATOM 127 C ASP A 9 2.810 12.919 -5.385 1.00 35.40 C ATOM 128 O ASP A 9 3.729 13.636 -5.779 1.00 52.53 O ATOM 129 CB ASP A 9 3.791 11.318 -3.731 1.00 15.33 C ATOM 130 CG ASP A 9 4.058 11.046 -2.263 1.00 41.05 C ATOM 131 OD1 ASP A 9 3.562 11.818 -1.416 1.00 43.53 O ATOM 132 OD2 ASP A 9 4.762 10.060 -1.962 1.00 45.13 O ATOM 0 H ASP A 9 1.317 10.945 -3.628 1.00 12.53 H new ATOM 0 HA ASP A 9 3.004 13.268 -3.284 1.00 44.12 H new ATOM 0 HB2 ASP A 9 3.436 10.405 -4.208 1.00 15.33 H new ATOM 0 HB3 ASP A 9 4.724 11.593 -4.222 1.00 15.33 H new ATOM 137 N PHE A 10 1.813 12.523 -6.170 1.00 42.03 N ATOM 138 CA PHE A 10 1.742 12.918 -7.572 1.00 72.23 C ATOM 139 C PHE A 10 1.729 14.438 -7.709 1.00 71.54 C ATOM 140 O PHE A 10 2.550 15.030 -8.409 1.00 43.04 O ATOM 141 CB PHE A 10 0.493 12.325 -8.228 1.00 62.33 C ATOM 142 CG PHE A 10 0.775 11.614 -9.521 1.00 24.31 C ATOM 143 CD1 PHE A 10 1.531 12.222 -10.511 1.00 30.35 C ATOM 144 CD2 PHE A 10 0.286 10.337 -9.746 1.00 52.31 C ATOM 145 CE1 PHE A 10 1.791 11.570 -11.701 1.00 64.11 C ATOM 146 CE2 PHE A 10 0.543 9.680 -10.935 1.00 3.43 C ATOM 147 CZ PHE A 10 1.298 10.297 -11.913 1.00 1.30 C ATOM 0 H PHE A 10 1.044 11.929 -5.859 1.00 42.03 H new ATOM 0 HA PHE A 10 2.628 12.533 -8.077 1.00 72.23 H new ATOM 0 HB2 PHE A 10 0.024 11.628 -7.534 1.00 62.33 H new ATOM 0 HB3 PHE A 10 -0.226 13.124 -8.411 1.00 62.33 H new ATOM 0 HD1 PHE A 10 1.921 13.216 -10.350 1.00 30.35 H new ATOM 0 HD2 PHE A 10 -0.303 9.849 -8.983 1.00 52.31 H new ATOM 0 HE1 PHE A 10 2.380 12.055 -12.465 1.00 64.11 H new ATOM 0 HE2 PHE A 10 0.154 8.686 -11.099 1.00 3.43 H new ATOM 0 HZ PHE A 10 1.503 9.785 -12.842 1.00 1.30 H new ATOM 157 N PRO A 11 0.774 15.085 -7.026 1.00 34.45 N ATOM 158 CA PRO A 11 0.630 16.543 -7.054 1.00 55.23 C ATOM 159 C PRO A 11 1.767 17.252 -6.328 1.00 2.52 C ATOM 160 O PRO A 11 2.089 18.401 -6.631 1.00 12.45 O ATOM 161 CB PRO A 11 -0.698 16.783 -6.331 1.00 73.24 C ATOM 162 CG PRO A 11 -0.864 15.599 -5.442 1.00 13.41 C ATOM 163 CD PRO A 11 -0.239 14.442 -6.171 1.00 52.31 C ATOM 0 HA PRO A 11 0.654 16.935 -8.071 1.00 55.23 H new ATOM 0 HB2 PRO A 11 -0.674 17.709 -5.757 1.00 73.24 H new ATOM 0 HB3 PRO A 11 -1.524 16.867 -7.037 1.00 73.24 H new ATOM 0 HG2 PRO A 11 -0.378 15.762 -4.480 1.00 13.41 H new ATOM 0 HG3 PRO A 11 -1.918 15.409 -5.239 1.00 13.41 H new ATOM 0 HD2 PRO A 11 0.212 13.728 -5.481 1.00 52.31 H new ATOM 0 HD3 PRO A 11 -0.974 13.894 -6.761 1.00 52.31 H new ATOM 171 N SER A 12 2.373 16.560 -5.368 1.00 40.42 N ATOM 172 CA SER A 12 3.473 17.126 -4.596 1.00 62.11 C ATOM 173 C SER A 12 4.794 16.983 -5.347 1.00 34.11 C ATOM 174 O SER A 12 5.765 17.681 -5.056 1.00 14.40 O ATOM 175 CB SER A 12 3.572 16.440 -3.232 1.00 42.21 C ATOM 176 OG SER A 12 4.495 17.109 -2.391 1.00 5.43 O ATOM 0 H SER A 12 2.121 15.607 -5.107 1.00 40.42 H new ATOM 0 HA SER A 12 3.272 18.187 -4.448 1.00 62.11 H new ATOM 0 HB2 SER A 12 2.590 16.422 -2.758 1.00 42.21 H new ATOM 0 HB3 SER A 12 3.881 15.403 -3.364 1.00 42.21 H new ATOM 0 HG SER A 12 4.539 16.652 -1.525 1.00 5.43 H new ATOM 182 N SER A 13 4.821 16.072 -6.315 1.00 2.23 N ATOM 183 CA SER A 13 6.023 15.834 -7.106 1.00 33.42 C ATOM 184 C SER A 13 6.482 17.114 -7.796 1.00 2.54 C ATOM 185 O SER A 13 7.639 17.523 -7.696 1.00 65.44 O ATOM 186 CB SER A 13 5.765 14.744 -8.148 1.00 74.11 C ATOM 187 OG SER A 13 6.630 14.887 -9.261 1.00 2.21 O ATOM 0 H SER A 13 4.025 15.487 -6.570 1.00 2.23 H new ATOM 0 HA SER A 13 6.812 15.503 -6.431 1.00 33.42 H new ATOM 0 HB2 SER A 13 5.909 13.763 -7.696 1.00 74.11 H new ATOM 0 HB3 SER A 13 4.728 14.793 -8.481 1.00 74.11 H new ATOM 0 HG SER A 13 6.446 14.178 -9.912 1.00 2.21 H new ATOM 193 N PRO A 14 5.554 17.765 -8.513 1.00 31.12 N ATOM 194 CA PRO A 14 5.839 19.009 -9.233 1.00 52.34 C ATOM 195 C PRO A 14 6.075 20.184 -8.291 1.00 14.25 C ATOM 196 O PRO A 14 6.735 21.158 -8.650 1.00 42.15 O ATOM 197 CB PRO A 14 4.573 19.236 -10.064 1.00 21.10 C ATOM 198 CG PRO A 14 3.497 18.527 -9.316 1.00 63.32 C ATOM 199 CD PRO A 14 4.155 17.336 -8.675 1.00 34.01 C ATOM 0 HA PRO A 14 6.749 18.935 -9.828 1.00 52.34 H new ATOM 0 HB2 PRO A 14 4.351 20.298 -10.165 1.00 21.10 H new ATOM 0 HB3 PRO A 14 4.684 18.836 -11.072 1.00 21.10 H new ATOM 0 HG2 PRO A 14 3.050 19.178 -8.564 1.00 63.32 H new ATOM 0 HG3 PRO A 14 2.695 18.217 -9.986 1.00 63.32 H new ATOM 0 HD2 PRO A 14 3.696 17.091 -7.717 1.00 34.01 H new ATOM 0 HD3 PRO A 14 4.077 16.448 -9.302 1.00 34.01 H new ATOM 207 N ALA A 15 5.531 20.086 -7.082 1.00 33.40 N ATOM 208 CA ALA A 15 5.684 21.139 -6.087 1.00 5.33 C ATOM 209 C ALA A 15 7.035 21.040 -5.386 1.00 63.11 C ATOM 210 O ALA A 15 7.699 22.050 -5.152 1.00 1.23 O ATOM 211 CB ALA A 15 4.554 21.074 -5.070 1.00 64.00 C ATOM 0 H ALA A 15 4.980 19.287 -6.769 1.00 33.40 H new ATOM 0 HA ALA A 15 5.640 22.099 -6.601 1.00 5.33 H new ATOM 0 HB1 ALA A 15 4.682 21.867 -4.333 1.00 64.00 H new ATOM 0 HB2 ALA A 15 3.599 21.202 -5.579 1.00 64.00 H new ATOM 0 HB3 ALA A 15 4.571 20.106 -4.569 1.00 64.00 H new ATOM 217 N ILE A 16 7.436 19.817 -5.054 1.00 14.31 N ATOM 218 CA ILE A 16 8.708 19.587 -4.380 1.00 54.23 C ATOM 219 C ILE A 16 9.877 19.745 -5.346 1.00 3.22 C ATOM 220 O ILE A 16 10.953 20.209 -4.965 1.00 21.53 O ATOM 221 CB ILE A 16 8.764 18.184 -3.748 1.00 62.12 C ATOM 222 CG1 ILE A 16 9.967 18.072 -2.809 1.00 32.00 C ATOM 223 CG2 ILE A 16 8.830 17.117 -4.831 1.00 50.53 C ATOM 224 CD1 ILE A 16 10.076 16.727 -2.125 1.00 43.12 C ATOM 0 H ILE A 16 6.898 18.971 -5.241 1.00 14.31 H new ATOM 0 HA ILE A 16 8.788 20.335 -3.591 1.00 54.23 H new ATOM 0 HB ILE A 16 7.856 18.027 -3.166 1.00 62.12 H new ATOM 0 HG12 ILE A 16 10.879 18.257 -3.376 1.00 32.00 H new ATOM 0 HG13 ILE A 16 9.900 18.852 -2.051 1.00 32.00 H new ATOM 0 HG21 ILE A 16 8.869 16.131 -4.368 1.00 50.53 H new ATOM 0 HG22 ILE A 16 7.945 17.186 -5.464 1.00 50.53 H new ATOM 0 HG23 ILE A 16 9.723 17.269 -5.437 1.00 50.53 H new ATOM 0 HD11 ILE A 16 10.951 16.719 -1.475 1.00 43.12 H new ATOM 0 HD12 ILE A 16 9.180 16.548 -1.530 1.00 43.12 H new ATOM 0 HD13 ILE A 16 10.175 15.944 -2.876 1.00 43.12 H new ATOM 236 N LEU A 17 9.660 19.359 -6.598 1.00 72.21 N ATOM 237 CA LEU A 17 10.696 19.459 -7.621 1.00 15.15 C ATOM 238 C LEU A 17 10.868 20.903 -8.082 1.00 34.25 C ATOM 239 O LEU A 17 11.969 21.327 -8.428 1.00 50.43 O ATOM 240 CB LEU A 17 10.349 18.568 -8.815 1.00 12.33 C ATOM 241 CG LEU A 17 11.353 18.570 -9.968 1.00 3.24 C ATOM 242 CD1 LEU A 17 12.428 17.518 -9.741 1.00 73.13 C ATOM 243 CD2 LEU A 17 10.644 18.335 -11.293 1.00 62.42 C ATOM 0 H LEU A 17 8.776 18.974 -6.930 1.00 72.21 H new ATOM 0 HA LEU A 17 11.636 19.122 -7.185 1.00 15.15 H new ATOM 0 HB2 LEU A 17 10.238 17.544 -8.458 1.00 12.33 H new ATOM 0 HB3 LEU A 17 9.379 18.877 -9.204 1.00 12.33 H new ATOM 0 HG LEU A 17 11.833 19.548 -10.005 1.00 3.24 H new ATOM 0 HD11 LEU A 17 13.134 17.534 -10.572 1.00 73.13 H new ATOM 0 HD12 LEU A 17 12.956 17.732 -8.812 1.00 73.13 H new ATOM 0 HD13 LEU A 17 11.965 16.533 -9.677 1.00 73.13 H new ATOM 0 HD21 LEU A 17 11.374 18.340 -12.102 1.00 62.42 H new ATOM 0 HD22 LEU A 17 10.136 17.371 -11.268 1.00 62.42 H new ATOM 0 HD23 LEU A 17 9.913 19.126 -11.460 1.00 62.42 H new ATOM 255 N GLY A 18 9.770 21.654 -8.081 1.00 24.04 N ATOM 256 CA GLY A 18 9.822 23.043 -8.499 1.00 32.34 C ATOM 257 C GLY A 18 10.293 23.964 -7.391 1.00 45.45 C ATOM 258 O GLY A 18 10.880 25.014 -7.655 1.00 3.33 O ATOM 0 H GLY A 18 8.847 21.325 -7.798 1.00 24.04 H new ATOM 0 HA2 GLY A 18 10.491 23.137 -9.355 1.00 32.34 H new ATOM 0 HA3 GLY A 18 8.833 23.356 -8.832 1.00 32.34 H new ATOM 262 N LYS A 19 10.036 23.573 -6.148 1.00 54.21 N ATOM 263 CA LYS A 19 10.437 24.371 -4.996 1.00 10.13 C ATOM 264 C LYS A 19 11.913 24.159 -4.675 1.00 10.34 C ATOM 265 O LYS A 19 12.587 25.065 -4.185 1.00 24.42 O ATOM 266 CB LYS A 19 9.583 24.012 -3.778 1.00 75.40 C ATOM 267 CG LYS A 19 8.210 24.661 -3.785 1.00 53.41 C ATOM 268 CD LYS A 19 7.255 23.959 -2.834 1.00 5.24 C ATOM 269 CE LYS A 19 6.207 24.917 -2.288 1.00 24.22 C ATOM 270 NZ LYS A 19 4.968 24.204 -1.872 1.00 54.13 N ATOM 0 H LYS A 19 9.551 22.707 -5.912 1.00 54.21 H new ATOM 0 HA LYS A 19 10.284 25.422 -5.242 1.00 10.13 H new ATOM 0 HB2 LYS A 19 9.464 22.929 -3.735 1.00 75.40 H new ATOM 0 HB3 LYS A 19 10.112 24.311 -2.873 1.00 75.40 H new ATOM 0 HG2 LYS A 19 8.301 25.710 -3.502 1.00 53.41 H new ATOM 0 HG3 LYS A 19 7.801 24.638 -4.795 1.00 53.41 H new ATOM 0 HD2 LYS A 19 6.762 23.137 -3.353 1.00 5.24 H new ATOM 0 HD3 LYS A 19 7.817 23.524 -2.008 1.00 5.24 H new ATOM 0 HE2 LYS A 19 6.618 25.458 -1.436 1.00 24.22 H new ATOM 0 HE3 LYS A 19 5.962 25.659 -3.048 1.00 24.22 H new ATOM 0 HZ1 LYS A 19 4.278 24.891 -1.506 1.00 54.13 H new ATOM 0 HZ2 LYS A 19 4.561 23.708 -2.691 1.00 54.13 H new ATOM 0 HZ3 LYS A 19 5.198 23.514 -1.128 1.00 54.13 H new ATOM 284 N ALA A 20 12.408 22.958 -4.955 1.00 45.42 N ATOM 285 CA ALA A 20 13.805 22.630 -4.699 1.00 63.45 C ATOM 286 C ALA A 20 14.733 23.434 -5.603 1.00 41.52 C ATOM 287 O ALA A 20 15.788 23.898 -5.171 1.00 30.33 O ATOM 288 CB ALA A 20 14.040 21.139 -4.892 1.00 63.31 C ATOM 0 H ALA A 20 11.863 22.196 -5.359 1.00 45.42 H new ATOM 0 HA ALA A 20 14.030 22.893 -3.665 1.00 63.45 H new ATOM 0 HB1 ALA A 20 15.087 20.908 -4.698 1.00 63.31 H new ATOM 0 HB2 ALA A 20 13.410 20.579 -4.201 1.00 63.31 H new ATOM 0 HB3 ALA A 20 13.791 20.861 -5.916 1.00 63.31 H new ATOM 294 N ALA A 21 14.333 23.596 -6.860 1.00 43.32 N ATOM 295 CA ALA A 21 15.129 24.346 -7.824 1.00 53.42 C ATOM 296 C ALA A 21 15.142 25.833 -7.486 1.00 50.44 C ATOM 297 O ALA A 21 16.156 26.511 -7.657 1.00 61.00 O ATOM 298 CB ALA A 21 14.595 24.128 -9.232 1.00 63.13 C ATOM 0 H ALA A 21 13.463 23.218 -7.234 1.00 43.32 H new ATOM 0 HA ALA A 21 16.154 23.980 -7.775 1.00 53.42 H new ATOM 0 HB1 ALA A 21 15.199 24.694 -9.942 1.00 63.13 H new ATOM 0 HB2 ALA A 21 14.643 23.067 -9.479 1.00 63.13 H new ATOM 0 HB3 ALA A 21 13.560 24.466 -9.285 1.00 63.13 H new ATOM 304 N THR A 22 14.009 26.337 -7.007 1.00 31.24 N ATOM 305 CA THR A 22 13.890 27.744 -6.647 1.00 33.04 C ATOM 306 C THR A 22 14.491 28.013 -5.272 1.00 20.31 C ATOM 307 O THR A 22 14.902 29.134 -4.972 1.00 32.22 O ATOM 308 CB THR A 22 12.419 28.202 -6.650 1.00 1.04 C ATOM 309 OG1 THR A 22 11.818 27.912 -7.917 1.00 2.24 O ATOM 310 CG2 THR A 22 12.316 29.692 -6.363 1.00 11.43 C ATOM 0 H THR A 22 13.160 25.791 -6.859 1.00 31.24 H new ATOM 0 HA THR A 22 14.441 28.310 -7.398 1.00 33.04 H new ATOM 0 HB THR A 22 11.891 27.660 -5.866 1.00 1.04 H new ATOM 0 HG1 THR A 22 11.488 26.989 -7.919 1.00 2.24 H new ATOM 0 HG21 THR A 22 11.268 29.992 -6.370 1.00 11.43 H new ATOM 0 HG22 THR A 22 12.748 29.905 -5.385 1.00 11.43 H new ATOM 0 HG23 THR A 22 12.858 30.248 -7.128 1.00 11.43 H new ATOM 318 N ASP A 23 14.540 26.978 -4.440 1.00 64.25 N ATOM 319 CA ASP A 23 15.094 27.102 -3.097 1.00 12.00 C ATOM 320 C ASP A 23 16.619 27.116 -3.137 1.00 13.24 C ATOM 321 O ASP A 23 17.263 27.835 -2.373 1.00 4.01 O ATOM 322 CB ASP A 23 14.605 25.954 -2.213 1.00 31.23 C ATOM 323 CG ASP A 23 13.251 26.237 -1.592 1.00 72.04 C ATOM 324 OD1 ASP A 23 12.993 27.407 -1.241 1.00 31.14 O ATOM 325 OD2 ASP A 23 12.449 25.288 -1.458 1.00 43.40 O ATOM 0 H ASP A 23 14.203 26.044 -4.672 1.00 64.25 H new ATOM 0 HA ASP A 23 14.751 28.047 -2.675 1.00 12.00 H new ATOM 0 HB2 ASP A 23 14.545 25.042 -2.807 1.00 31.23 H new ATOM 0 HB3 ASP A 23 15.333 25.773 -1.422 1.00 31.23 H new ATOM 330 N VAL A 24 17.190 26.316 -4.031 1.00 51.25 N ATOM 331 CA VAL A 24 18.639 26.237 -4.171 1.00 21.41 C ATOM 332 C VAL A 24 19.202 27.508 -4.795 1.00 51.43 C ATOM 333 O VAL A 24 20.255 27.999 -4.389 1.00 23.11 O ATOM 334 CB VAL A 24 19.055 25.028 -5.031 1.00 14.21 C ATOM 335 CG1 VAL A 24 20.563 25.005 -5.226 1.00 30.22 C ATOM 336 CG2 VAL A 24 18.570 23.733 -4.398 1.00 23.52 C ATOM 0 H VAL A 24 16.671 25.713 -4.670 1.00 51.25 H new ATOM 0 HA VAL A 24 19.047 26.118 -3.167 1.00 21.41 H new ATOM 0 HB VAL A 24 18.588 25.123 -6.011 1.00 14.21 H new ATOM 0 HG11 VAL A 24 20.838 24.144 -5.836 1.00 30.22 H new ATOM 0 HG12 VAL A 24 20.879 25.920 -5.727 1.00 30.22 H new ATOM 0 HG13 VAL A 24 21.054 24.934 -4.256 1.00 30.22 H new ATOM 0 HG21 VAL A 24 18.872 22.889 -5.018 1.00 23.52 H new ATOM 0 HG22 VAL A 24 19.006 23.628 -3.405 1.00 23.52 H new ATOM 0 HG23 VAL A 24 17.483 23.752 -4.317 1.00 23.52 H new ATOM 346 N VAL A 25 18.492 28.039 -5.786 1.00 71.00 N ATOM 347 CA VAL A 25 18.919 29.256 -6.467 1.00 23.45 C ATOM 348 C VAL A 25 18.820 30.465 -5.544 1.00 13.21 C ATOM 349 O VAL A 25 19.628 31.389 -5.626 1.00 1.31 O ATOM 350 CB VAL A 25 18.078 29.517 -7.730 1.00 63.21 C ATOM 351 CG1 VAL A 25 16.616 29.723 -7.365 1.00 70.54 C ATOM 352 CG2 VAL A 25 18.620 30.717 -8.492 1.00 3.04 C ATOM 0 H VAL A 25 17.618 27.645 -6.135 1.00 71.00 H new ATOM 0 HA VAL A 25 19.959 29.108 -6.757 1.00 23.45 H new ATOM 0 HB VAL A 25 18.146 28.643 -8.378 1.00 63.21 H new ATOM 0 HG11 VAL A 25 16.037 29.906 -8.270 1.00 70.54 H new ATOM 0 HG12 VAL A 25 16.236 28.831 -6.866 1.00 70.54 H new ATOM 0 HG13 VAL A 25 16.525 30.579 -6.697 1.00 70.54 H new ATOM 0 HG21 VAL A 25 18.014 30.887 -9.382 1.00 3.04 H new ATOM 0 HG22 VAL A 25 18.584 31.600 -7.854 1.00 3.04 H new ATOM 0 HG23 VAL A 25 19.652 30.525 -8.787 1.00 3.04 H new ATOM 362 N ALA A 26 17.823 30.452 -4.665 1.00 74.14 N ATOM 363 CA ALA A 26 17.618 31.547 -3.725 1.00 24.40 C ATOM 364 C ALA A 26 18.561 31.428 -2.532 1.00 12.50 C ATOM 365 O ALA A 26 18.992 32.433 -1.968 1.00 11.53 O ATOM 366 CB ALA A 26 16.171 31.577 -3.256 1.00 63.40 C ATOM 0 H ALA A 26 17.144 29.695 -4.584 1.00 74.14 H new ATOM 0 HA ALA A 26 17.840 32.482 -4.240 1.00 24.40 H new ATOM 0 HB1 ALA A 26 16.033 32.400 -2.555 1.00 63.40 H new ATOM 0 HB2 ALA A 26 15.513 31.717 -4.114 1.00 63.40 H new ATOM 0 HB3 ALA A 26 15.929 30.635 -2.763 1.00 63.40 H new ATOM 372 N ALA A 27 18.876 30.194 -2.153 1.00 11.33 N ATOM 373 CA ALA A 27 19.768 29.945 -1.027 1.00 42.44 C ATOM 374 C ALA A 27 21.141 30.565 -1.268 1.00 13.15 C ATOM 375 O ALA A 27 21.904 30.789 -0.328 1.00 12.00 O ATOM 376 CB ALA A 27 19.898 28.450 -0.778 1.00 5.12 C ATOM 0 H ALA A 27 18.527 29.351 -2.609 1.00 11.33 H new ATOM 0 HA ALA A 27 19.337 30.413 -0.142 1.00 42.44 H new ATOM 0 HB1 ALA A 27 20.567 28.278 0.065 1.00 5.12 H new ATOM 0 HB2 ALA A 27 18.917 28.032 -0.554 1.00 5.12 H new ATOM 0 HB3 ALA A 27 20.304 27.967 -1.667 1.00 5.12 H new