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+ 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+ -152:sc=-0.00204 (180deg=-0.897) USER MOD Single : A 22 THR OG1 : rot 86:sc= 0.0032 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.211 1.431 -2.848 1.00 54.13 N ATOM 18 CA LYS A 2 3.658 2.723 -3.356 1.00 22.40 C ATOM 19 C LYS A 2 2.524 3.449 -4.072 1.00 33.34 C ATOM 20 O LYS A 2 2.570 4.664 -4.256 1.00 45.20 O ATOM 21 CB LYS A 2 4.841 2.537 -4.310 1.00 33.25 C ATOM 22 CG LYS A 2 4.438 2.050 -5.691 1.00 33.24 C ATOM 23 CD LYS A 2 4.197 3.209 -6.642 1.00 54.45 C ATOM 24 CE LYS A 2 5.460 3.574 -7.407 1.00 54.44 C ATOM 25 NZ LYS A 2 5.154 4.319 -8.661 1.00 34.55 N ATOM 0 HA LYS A 2 3.974 3.329 -2.507 1.00 22.40 H new ATOM 0 HB2 LYS A 2 5.370 3.485 -4.408 1.00 33.25 H new ATOM 0 HB3 LYS A 2 5.541 1.825 -3.873 1.00 33.25 H new ATOM 0 HG2 LYS A 2 5.219 1.405 -6.093 1.00 33.24 H new ATOM 0 HG3 LYS A 2 3.534 1.446 -5.615 1.00 33.24 H new ATOM 0 HD2 LYS A 2 3.407 2.945 -7.346 1.00 54.45 H new ATOM 0 HD3 LYS A 2 3.847 4.075 -6.080 1.00 54.45 H new ATOM 0 HE2 LYS A 2 6.106 4.181 -6.773 1.00 54.44 H new ATOM 0 HE3 LYS A 2 6.013 2.666 -7.650 1.00 54.44 H new ATOM 0 HZ1 LYS A 2 6.041 4.549 -9.153 1.00 34.55 H new ATOM 0 HZ2 LYS A 2 4.558 3.731 -9.278 1.00 34.55 H new ATOM 0 HZ3 LYS A 2 4.649 5.198 -8.428 1.00 34.55 H new ATOM 39 N GLY A 3 1.504 2.695 -4.472 1.00 12.23 N ATOM 40 CA GLY A 3 0.371 3.285 -5.161 1.00 43.12 C ATOM 41 C GLY A 3 -0.426 4.219 -4.273 1.00 0.24 C ATOM 42 O GLY A 3 -0.938 5.239 -4.734 1.00 40.22 O ATOM 0 H GLY A 3 1.442 1.687 -4.331 1.00 12.23 H new ATOM 0 HA2 GLY A 3 0.726 3.833 -6.034 1.00 43.12 H new ATOM 0 HA3 GLY A 3 -0.281 2.492 -5.526 1.00 43.12 H new ATOM 46 N ARG A 4 -0.533 3.870 -2.995 1.00 31.02 N ATOM 47 CA ARG A 4 -1.276 4.683 -2.040 1.00 55.42 C ATOM 48 C ARG A 4 -0.581 6.022 -1.809 1.00 73.02 C ATOM 49 O ARG A 4 -1.233 7.061 -1.705 1.00 14.30 O ATOM 50 CB ARG A 4 -1.427 3.939 -0.712 1.00 55.23 C ATOM 51 CG ARG A 4 -2.430 2.798 -0.764 1.00 53.13 C ATOM 52 CD ARG A 4 -3.855 3.314 -0.895 1.00 22.12 C ATOM 53 NE ARG A 4 -4.552 3.328 0.389 1.00 64.24 N ATOM 54 CZ ARG A 4 -5.874 3.382 0.507 1.00 64.15 C ATOM 55 NH1 ARG A 4 -6.638 3.427 -0.576 1.00 62.40 N ATOM 56 NH2 ARG A 4 -6.434 3.391 1.709 1.00 21.04 N ATOM 0 H ARG A 4 -0.114 3.029 -2.597 1.00 31.02 H new ATOM 0 HA ARG A 4 -2.265 4.873 -2.456 1.00 55.42 H new ATOM 0 HB2 ARG A 4 -0.456 3.544 -0.414 1.00 55.23 H new ATOM 0 HB3 ARG A 4 -1.734 4.646 0.058 1.00 55.23 H new ATOM 0 HG2 ARG A 4 -2.199 2.147 -1.607 1.00 53.13 H new ATOM 0 HG3 ARG A 4 -2.342 2.194 0.139 1.00 53.13 H new ATOM 0 HD2 ARG A 4 -3.839 4.322 -1.310 1.00 22.12 H new ATOM 0 HD3 ARG A 4 -4.404 2.688 -1.599 1.00 22.12 H new ATOM 0 HE ARG A 4 -3.993 3.294 1.241 1.00 64.24 H new ATOM 0 HH11 ARG A 4 -6.211 3.420 -1.502 1.00 62.40 H new ATOM 0 HH12 ARG A 4 -7.653 3.468 -0.483 1.00 62.40 H new ATOM 0 HH21 ARG A 4 -5.850 3.356 2.544 1.00 21.04 H new ATOM 0 HH22 ARG A 4 -7.449 3.433 1.798 1.00 21.04 H new ATOM 70 N ILE A 5 0.745 5.988 -1.730 1.00 14.23 N ATOM 71 CA ILE A 5 1.527 7.198 -1.512 1.00 4.24 C ATOM 72 C ILE A 5 1.818 7.910 -2.829 1.00 21.33 C ATOM 73 O ILE A 5 2.136 9.099 -2.847 1.00 13.14 O ATOM 74 CB ILE A 5 2.860 6.887 -0.804 1.00 53.03 C ATOM 75 CG1 ILE A 5 3.657 5.853 -1.603 1.00 13.35 C ATOM 76 CG2 ILE A 5 2.605 6.390 0.611 1.00 75.33 C ATOM 77 CD1 ILE A 5 5.128 5.823 -1.252 1.00 71.23 C ATOM 0 H ILE A 5 1.300 5.136 -1.814 1.00 14.23 H new ATOM 0 HA ILE A 5 0.929 7.849 -0.874 1.00 4.24 H new ATOM 0 HB ILE A 5 3.446 7.804 -0.745 1.00 53.03 H new ATOM 0 HG12 ILE A 5 3.230 4.865 -1.431 1.00 13.35 H new ATOM 0 HG13 ILE A 5 3.550 6.066 -2.667 1.00 13.35 H new ATOM 0 HG21 ILE A 5 3.556 6.175 1.098 1.00 75.33 H new ATOM 0 HG22 ILE A 5 2.074 7.156 1.176 1.00 75.33 H new ATOM 0 HG23 ILE A 5 2.002 5.483 0.575 1.00 75.33 H new ATOM 0 HD11 ILE A 5 5.631 5.068 -1.856 1.00 71.23 H new ATOM 0 HD12 ILE A 5 5.569 6.800 -1.451 1.00 71.23 H new ATOM 0 HD13 ILE A 5 5.245 5.580 -0.196 1.00 71.23 H new ATOM 89 N ASP A 6 1.706 7.174 -3.929 1.00 54.42 N ATOM 90 CA ASP A 6 1.953 7.735 -5.252 1.00 44.43 C ATOM 91 C ASP A 6 0.869 8.741 -5.628 1.00 63.41 C ATOM 92 O ASP A 6 1.143 9.750 -6.276 1.00 0.52 O ATOM 93 CB ASP A 6 2.018 6.621 -6.298 1.00 51.32 C ATOM 94 CG ASP A 6 2.059 7.159 -7.715 1.00 72.01 C ATOM 95 OD1 ASP A 6 2.561 8.286 -7.907 1.00 62.33 O ATOM 96 OD2 ASP A 6 1.587 6.453 -8.632 1.00 5.43 O ATOM 0 H ASP A 6 1.446 6.188 -3.931 1.00 54.42 H new ATOM 0 HA ASP A 6 2.911 8.254 -5.226 1.00 44.43 H new ATOM 0 HB2 ASP A 6 2.902 6.010 -6.119 1.00 51.32 H new ATOM 0 HB3 ASP A 6 1.152 5.969 -6.185 1.00 51.32 H new ATOM 101 N ALA A 7 -0.362 8.456 -5.218 1.00 34.02 N ATOM 102 CA ALA A 7 -1.487 9.335 -5.510 1.00 54.35 C ATOM 103 C ALA A 7 -1.259 10.729 -4.935 1.00 60.03 C ATOM 104 O ALA A 7 -1.291 11.733 -5.647 1.00 11.32 O ATOM 105 CB ALA A 7 -2.777 8.742 -4.964 1.00 33.40 C ATOM 0 H ALA A 7 -0.606 7.623 -4.682 1.00 34.02 H new ATOM 0 HA ALA A 7 -1.572 9.426 -6.593 1.00 54.35 H new ATOM 0 HB1 ALA A 7 -3.608 9.410 -5.190 1.00 33.40 H new ATOM 0 HB2 ALA A 7 -2.955 7.771 -5.426 1.00 33.40 H new ATOM 0 HB3 ALA A 7 -2.693 8.620 -3.884 1.00 33.40 H new ATOM 111 N PRO A 8 -1.023 10.794 -3.617 1.00 12.55 N ATOM 112 CA PRO A 8 -0.785 12.060 -2.917 1.00 10.41 C ATOM 113 C PRO A 8 0.557 12.684 -3.287 1.00 35.21 C ATOM 114 O PRO A 8 0.711 13.905 -3.265 1.00 64.11 O ATOM 115 CB PRO A 8 -0.798 11.657 -1.440 1.00 53.52 C ATOM 116 CG PRO A 8 -0.413 10.218 -1.437 1.00 13.33 C ATOM 117 CD PRO A 8 -0.970 9.638 -2.707 1.00 35.40 C ATOM 0 HA PRO A 8 -1.529 12.814 -3.174 1.00 10.41 H new ATOM 0 HB2 PRO A 8 -0.096 12.256 -0.860 1.00 53.52 H new ATOM 0 HB3 PRO A 8 -1.783 11.804 -0.998 1.00 53.52 H new ATOM 0 HG2 PRO A 8 0.670 10.104 -1.398 1.00 13.33 H new ATOM 0 HG3 PRO A 8 -0.819 9.707 -0.564 1.00 13.33 H new ATOM 0 HD2 PRO A 8 -0.332 8.846 -3.100 1.00 35.40 H new ATOM 0 HD3 PRO A 8 -1.958 9.204 -2.551 1.00 35.40 H new ATOM 125 N ASP A 9 1.523 11.838 -3.627 1.00 31.04 N ATOM 126 CA ASP A 9 2.852 12.306 -4.003 1.00 54.52 C ATOM 127 C ASP A 9 2.869 12.783 -5.452 1.00 63.13 C ATOM 128 O ASP A 9 3.781 13.497 -5.871 1.00 71.30 O ATOM 129 CB ASP A 9 3.883 11.194 -3.806 1.00 53.14 C ATOM 130 CG ASP A 9 4.180 10.933 -2.343 1.00 23.10 C ATOM 131 OD1 ASP A 9 3.777 11.760 -1.498 1.00 43.23 O ATOM 132 OD2 ASP A 9 4.815 9.901 -2.042 1.00 63.22 O ATOM 0 H ASP A 9 1.411 10.824 -3.650 1.00 31.04 H new ATOM 0 HA ASP A 9 3.110 13.147 -3.359 1.00 54.52 H new ATOM 0 HB2 ASP A 9 3.517 10.277 -4.269 1.00 53.14 H new ATOM 0 HB3 ASP A 9 4.806 11.464 -4.319 1.00 53.14 H new ATOM 137 N PHE A 10 1.857 12.382 -6.214 1.00 14.30 N ATOM 138 CA PHE A 10 1.757 12.766 -7.617 1.00 52.42 C ATOM 139 C PHE A 10 1.742 14.285 -7.766 1.00 25.04 C ATOM 140 O PHE A 10 2.550 14.871 -8.487 1.00 11.21 O ATOM 141 CB PHE A 10 0.494 12.170 -8.243 1.00 23.43 C ATOM 142 CG PHE A 10 0.758 11.393 -9.501 1.00 23.01 C ATOM 143 CD1 PHE A 10 1.320 12.010 -10.607 1.00 15.40 C ATOM 144 CD2 PHE A 10 0.445 10.046 -9.578 1.00 33.54 C ATOM 145 CE1 PHE A 10 1.564 11.299 -11.766 1.00 61.53 C ATOM 146 CE2 PHE A 10 0.687 9.329 -10.734 1.00 24.51 C ATOM 147 CZ PHE A 10 1.247 9.956 -11.830 1.00 74.00 C ATOM 0 H PHE A 10 1.094 11.791 -5.883 1.00 14.30 H new ATOM 0 HA PHE A 10 2.632 12.375 -8.137 1.00 52.42 H new ATOM 0 HB2 PHE A 10 0.012 11.516 -7.516 1.00 23.43 H new ATOM 0 HB3 PHE A 10 -0.207 12.975 -8.463 1.00 23.43 H new ATOM 0 HD1 PHE A 10 1.570 13.060 -10.562 1.00 15.40 H new ATOM 0 HD2 PHE A 10 0.007 9.550 -8.724 1.00 33.54 H new ATOM 0 HE1 PHE A 10 2.002 11.792 -12.621 1.00 61.53 H new ATOM 0 HE2 PHE A 10 0.438 8.279 -10.781 1.00 24.51 H new ATOM 0 HZ PHE A 10 1.437 9.398 -12.735 1.00 74.00 H new ATOM 157 N PRO A 11 0.802 14.938 -7.067 1.00 40.43 N ATOM 158 CA PRO A 11 0.659 16.397 -7.104 1.00 72.23 C ATOM 159 C PRO A 11 1.812 17.110 -6.407 1.00 12.42 C ATOM 160 O PRO A 11 2.129 18.257 -6.725 1.00 75.52 O ATOM 161 CB PRO A 11 -0.654 16.643 -6.356 1.00 44.52 C ATOM 162 CG PRO A 11 -0.802 15.467 -5.454 1.00 54.13 C ATOM 163 CD PRO A 11 -0.194 14.304 -6.187 1.00 64.23 C ATOM 0 HA PRO A 11 0.663 16.782 -8.124 1.00 72.23 H new ATOM 0 HB2 PRO A 11 -0.619 17.574 -5.790 1.00 44.52 H new ATOM 0 HB3 PRO A 11 -1.494 16.721 -7.046 1.00 44.52 H new ATOM 0 HG2 PRO A 11 -0.295 15.638 -4.504 1.00 54.13 H new ATOM 0 HG3 PRO A 11 -1.851 15.279 -5.226 1.00 54.13 H new ATOM 0 HD2 PRO A 11 0.269 13.595 -5.501 1.00 64.23 H new ATOM 0 HD3 PRO A 11 -0.942 13.753 -6.758 1.00 64.23 H new ATOM 171 N SER A 12 2.436 16.425 -5.454 1.00 43.23 N ATOM 172 CA SER A 12 3.553 16.995 -4.709 1.00 54.43 C ATOM 173 C SER A 12 4.857 16.845 -5.486 1.00 2.50 C ATOM 174 O SER A 12 5.835 17.545 -5.220 1.00 54.14 O ATOM 175 CB SER A 12 3.679 16.320 -3.342 1.00 62.14 C ATOM 176 OG SER A 12 3.755 17.281 -2.304 1.00 34.13 O ATOM 0 H SER A 12 2.187 15.475 -5.179 1.00 43.23 H new ATOM 0 HA SER A 12 3.357 18.057 -4.564 1.00 54.43 H new ATOM 0 HB2 SER A 12 2.822 15.667 -3.175 1.00 62.14 H new ATOM 0 HB3 SER A 12 4.568 15.690 -3.325 1.00 62.14 H new ATOM 0 HG SER A 12 3.833 16.824 -1.440 1.00 34.13 H new ATOM 182 N SER A 13 4.864 15.928 -6.447 1.00 61.53 N ATOM 183 CA SER A 13 6.049 15.682 -7.261 1.00 71.31 C ATOM 184 C SER A 13 6.495 16.957 -7.970 1.00 72.24 C ATOM 185 O SER A 13 7.654 17.366 -7.897 1.00 32.41 O ATOM 186 CB SER A 13 5.769 14.584 -8.289 1.00 54.13 C ATOM 187 OG SER A 13 6.608 14.720 -9.422 1.00 45.25 O ATOM 0 H SER A 13 4.062 15.343 -6.682 1.00 61.53 H new ATOM 0 HA SER A 13 6.852 15.355 -6.600 1.00 71.31 H new ATOM 0 HB2 SER A 13 5.924 13.606 -7.833 1.00 54.13 H new ATOM 0 HB3 SER A 13 4.725 14.629 -8.598 1.00 54.13 H new ATOM 0 HG SER A 13 6.410 14.006 -10.063 1.00 45.25 H new ATOM 193 N PRO A 14 5.553 17.601 -8.675 1.00 13.43 N ATOM 194 CA PRO A 14 5.823 18.840 -9.411 1.00 65.30 C ATOM 195 C PRO A 14 6.078 20.022 -8.483 1.00 14.43 C ATOM 196 O PRO A 14 6.741 20.988 -8.859 1.00 61.14 O ATOM 197 CB PRO A 14 4.542 19.060 -10.219 1.00 31.43 C ATOM 198 CG PRO A 14 3.481 18.357 -9.444 1.00 71.33 C ATOM 199 CD PRO A 14 4.151 17.171 -8.806 1.00 55.21 C ATOM 0 HA PRO A 14 6.721 18.762 -10.024 1.00 65.30 H new ATOM 0 HB2 PRO A 14 4.318 20.121 -10.325 1.00 31.43 H new ATOM 0 HB3 PRO A 14 4.634 18.652 -11.226 1.00 31.43 H new ATOM 0 HG2 PRO A 14 3.049 19.014 -8.689 1.00 71.33 H new ATOM 0 HG3 PRO A 14 2.666 18.041 -10.096 1.00 71.33 H new ATOM 0 HD2 PRO A 14 3.711 16.934 -7.837 1.00 55.21 H new ATOM 0 HD3 PRO A 14 4.061 16.278 -9.424 1.00 55.21 H new ATOM 207 N ALA A 15 5.546 19.940 -7.267 1.00 72.25 N ATOM 208 CA ALA A 15 5.717 21.002 -6.285 1.00 5.43 C ATOM 209 C ALA A 15 7.079 20.906 -5.604 1.00 53.22 C ATOM 210 O ALA A 15 7.737 21.919 -5.366 1.00 12.32 O ATOM 211 CB ALA A 15 4.603 20.949 -5.250 1.00 41.40 C ATOM 0 H ALA A 15 4.993 19.148 -6.939 1.00 72.25 H new ATOM 0 HA ALA A 15 5.667 21.957 -6.808 1.00 5.43 H new ATOM 0 HB1 ALA A 15 4.744 21.748 -4.523 1.00 41.40 H new ATOM 0 HB2 ALA A 15 3.640 21.074 -5.745 1.00 41.40 H new ATOM 0 HB3 ALA A 15 4.626 19.986 -4.740 1.00 41.40 H new ATOM 217 N ILE A 16 7.494 19.683 -5.293 1.00 45.05 N ATOM 218 CA ILE A 16 8.778 19.456 -4.641 1.00 33.33 C ATOM 219 C ILE A 16 9.935 19.690 -5.606 1.00 13.51 C ATOM 220 O ILE A 16 10.960 20.264 -5.236 1.00 0.03 O ATOM 221 CB ILE A 16 8.877 18.026 -4.076 1.00 52.22 C ATOM 222 CG1 ILE A 16 7.956 17.868 -2.865 1.00 31.04 C ATOM 223 CG2 ILE A 16 10.315 17.704 -3.701 1.00 24.34 C ATOM 224 CD1 ILE A 16 7.710 16.427 -2.477 1.00 75.30 C ATOM 0 H ILE A 16 6.960 18.834 -5.482 1.00 45.05 H new ATOM 0 HA ILE A 16 8.844 20.169 -3.819 1.00 33.33 H new ATOM 0 HB ILE A 16 8.557 17.324 -4.846 1.00 52.22 H new ATOM 0 HG12 ILE A 16 8.392 18.395 -2.016 1.00 31.04 H new ATOM 0 HG13 ILE A 16 7.000 18.346 -3.081 1.00 31.04 H new ATOM 0 HG21 ILE A 16 10.369 16.691 -3.303 1.00 24.34 H new ATOM 0 HG22 ILE A 16 10.948 17.781 -4.585 1.00 24.34 H new ATOM 0 HG23 ILE A 16 10.661 18.409 -2.945 1.00 24.34 H new ATOM 0 HD11 ILE A 16 7.049 16.391 -1.611 1.00 75.30 H new ATOM 0 HD12 ILE A 16 7.245 15.900 -3.310 1.00 75.30 H new ATOM 0 HD13 ILE A 16 8.658 15.950 -2.229 1.00 75.30 H new ATOM 236 N LEU A 17 9.763 19.245 -6.846 1.00 1.24 N ATOM 237 CA LEU A 17 10.792 19.408 -7.866 1.00 45.24 C ATOM 238 C LEU A 17 10.905 20.867 -8.298 1.00 61.21 C ATOM 239 O LEU A 17 11.986 21.340 -8.646 1.00 40.11 O ATOM 240 CB LEU A 17 10.481 18.528 -9.078 1.00 55.43 C ATOM 241 CG LEU A 17 11.537 18.510 -10.184 1.00 34.10 C ATOM 242 CD1 LEU A 17 11.654 17.119 -10.787 1.00 21.43 C ATOM 243 CD2 LEU A 17 11.201 19.532 -11.260 1.00 15.53 C ATOM 0 H LEU A 17 8.921 18.769 -7.169 1.00 1.24 H new ATOM 0 HA LEU A 17 11.746 19.101 -7.437 1.00 45.24 H new ATOM 0 HB2 LEU A 17 10.330 17.506 -8.730 1.00 55.43 H new ATOM 0 HB3 LEU A 17 9.537 18.860 -9.510 1.00 55.43 H new ATOM 0 HG LEU A 17 12.499 18.777 -9.745 1.00 34.10 H new ATOM 0 HD11 LEU A 17 12.410 17.125 -11.572 1.00 21.43 H new ATOM 0 HD12 LEU A 17 11.942 16.409 -10.011 1.00 21.43 H new ATOM 0 HD13 LEU A 17 10.694 16.824 -11.210 1.00 21.43 H new ATOM 0 HD21 LEU A 17 11.963 19.505 -12.038 1.00 15.53 H new ATOM 0 HD22 LEU A 17 10.230 19.296 -11.695 1.00 15.53 H new ATOM 0 HD23 LEU A 17 11.169 20.528 -10.818 1.00 15.53 H new ATOM 255 N GLY A 18 9.780 21.575 -8.271 1.00 4.52 N ATOM 256 CA GLY A 18 9.775 22.974 -8.659 1.00 71.35 C ATOM 257 C GLY A 18 10.238 23.888 -7.542 1.00 74.24 C ATOM 258 O GLY A 18 10.789 24.959 -7.795 1.00 1.44 O ATOM 0 H GLY A 18 8.873 21.205 -7.988 1.00 4.52 H new ATOM 0 HA2 GLY A 18 10.421 23.109 -9.526 1.00 71.35 H new ATOM 0 HA3 GLY A 18 8.768 23.260 -8.964 1.00 71.35 H new ATOM 262 N LYS A 19 10.012 23.466 -6.303 1.00 30.21 N ATOM 263 CA LYS A 19 10.409 24.253 -5.142 1.00 12.32 C ATOM 264 C LYS A 19 11.895 24.079 -4.848 1.00 64.13 C ATOM 265 O LYS A 19 12.554 24.998 -4.363 1.00 51.32 O ATOM 266 CB LYS A 19 9.585 23.846 -3.918 1.00 2.11 C ATOM 267 CG LYS A 19 8.189 24.444 -3.898 1.00 71.41 C ATOM 268 CD LYS A 19 7.342 23.846 -2.787 1.00 63.30 C ATOM 269 CE LYS A 19 7.483 24.634 -1.494 1.00 21.54 C ATOM 270 NZ LYS A 19 8.692 24.227 -0.725 1.00 62.13 N ATOM 0 H LYS A 19 9.555 22.582 -6.077 1.00 30.21 H new ATOM 0 HA LYS A 19 10.222 25.303 -5.366 1.00 12.32 H new ATOM 0 HB2 LYS A 19 9.506 22.759 -3.889 1.00 2.11 H new ATOM 0 HB3 LYS A 19 10.115 24.152 -3.016 1.00 2.11 H new ATOM 0 HG2 LYS A 19 8.257 25.524 -3.764 1.00 71.41 H new ATOM 0 HG3 LYS A 19 7.705 24.272 -4.859 1.00 71.41 H new ATOM 0 HD2 LYS A 19 6.296 23.831 -3.093 1.00 63.30 H new ATOM 0 HD3 LYS A 19 7.639 22.811 -2.618 1.00 63.30 H new ATOM 0 HE2 LYS A 19 7.539 25.698 -1.722 1.00 21.54 H new ATOM 0 HE3 LYS A 19 6.595 24.486 -0.880 1.00 21.54 H new ATOM 0 HZ1 LYS A 19 8.530 24.392 0.289 1.00 62.13 H new ATOM 0 HZ2 LYS A 19 8.882 23.217 -0.886 1.00 62.13 H new ATOM 0 HZ3 LYS A 19 9.509 24.787 -1.041 1.00 62.13 H new ATOM 284 N ALA A 20 12.418 22.894 -5.147 1.00 32.11 N ATOM 285 CA ALA A 20 13.827 22.601 -4.918 1.00 62.22 C ATOM 286 C ALA A 20 14.717 23.435 -5.834 1.00 71.40 C ATOM 287 O ALA A 20 15.797 23.871 -5.437 1.00 30.32 O ATOM 288 CB ALA A 20 14.098 21.118 -5.123 1.00 70.34 C ATOM 0 H ALA A 20 11.886 22.122 -5.548 1.00 32.11 H new ATOM 0 HA ALA A 20 14.064 22.863 -3.887 1.00 62.22 H new ATOM 0 HB1 ALA A 20 15.154 20.914 -4.949 1.00 70.34 H new ATOM 0 HB2 ALA A 20 13.496 20.538 -4.424 1.00 70.34 H new ATOM 0 HB3 ALA A 20 13.838 20.838 -6.144 1.00 70.34 H new ATOM 294 N ALA A 21 14.256 23.652 -7.062 1.00 23.34 N ATOM 295 CA ALA A 21 15.010 24.434 -8.033 1.00 41.31 C ATOM 296 C ALA A 21 15.030 25.911 -7.652 1.00 22.41 C ATOM 297 O ALA A 21 16.046 26.589 -7.806 1.00 43.21 O ATOM 298 CB ALA A 21 14.423 24.255 -9.425 1.00 70.42 C ATOM 0 H ALA A 21 13.364 23.297 -7.407 1.00 23.34 H new ATOM 0 HA ALA A 21 16.038 24.072 -8.034 1.00 41.31 H new ATOM 0 HB1 ALA A 21 14.996 24.845 -10.140 1.00 70.42 H new ATOM 0 HB2 ALA A 21 14.466 23.203 -9.705 1.00 70.42 H new ATOM 0 HB3 ALA A 21 13.385 24.589 -9.428 1.00 70.42 H new ATOM 304 N THR A 22 13.901 26.404 -7.154 1.00 34.03 N ATOM 305 CA THR A 22 13.788 27.800 -6.752 1.00 40.53 C ATOM 306 C THR A 22 14.396 28.027 -5.373 1.00 32.23 C ATOM 307 O THR A 22 14.801 29.140 -5.038 1.00 23.24 O ATOM 308 CB THR A 22 12.319 28.264 -6.736 1.00 20.42 C ATOM 309 OG1 THR A 22 11.748 28.130 -8.042 1.00 64.52 O ATOM 310 CG2 THR A 22 12.213 29.710 -6.276 1.00 73.14 C ATOM 0 H THR A 22 13.051 25.856 -7.019 1.00 34.03 H new ATOM 0 HA THR A 22 14.338 28.385 -7.489 1.00 40.53 H new ATOM 0 HB THR A 22 11.770 27.635 -6.035 1.00 20.42 H new ATOM 0 HG1 THR A 22 11.401 27.221 -8.155 1.00 64.52 H new ATOM 0 HG21 THR A 22 11.167 30.015 -6.273 1.00 73.14 H new ATOM 0 HG22 THR A 22 12.621 29.802 -5.269 1.00 73.14 H new ATOM 0 HG23 THR A 22 12.776 30.350 -6.956 1.00 73.14 H new ATOM 318 N ASP A 23 14.457 26.965 -4.577 1.00 33.11 N ATOM 319 CA ASP A 23 15.017 27.048 -3.233 1.00 63.52 C ATOM 320 C ASP A 23 16.540 27.125 -3.283 1.00 70.15 C ATOM 321 O ASP A 23 17.161 27.850 -2.507 1.00 2.52 O ATOM 322 CB ASP A 23 14.583 25.840 -2.401 1.00 72.01 C ATOM 323 CG ASP A 23 13.234 26.047 -1.740 1.00 42.33 C ATOM 324 OD1 ASP A 23 12.514 26.986 -2.142 1.00 23.23 O ATOM 325 OD2 ASP A 23 12.898 25.271 -0.822 1.00 62.53 O ATOM 0 H ASP A 23 14.126 26.037 -4.839 1.00 33.11 H new ATOM 0 HA ASP A 23 14.640 27.957 -2.764 1.00 63.52 H new ATOM 0 HB2 ASP A 23 14.539 24.959 -3.041 1.00 72.01 H new ATOM 0 HB3 ASP A 23 15.333 25.641 -1.635 1.00 72.01 H new ATOM 330 N VAL A 24 17.136 26.371 -4.202 1.00 52.22 N ATOM 331 CA VAL A 24 18.586 26.354 -4.354 1.00 52.31 C ATOM 332 C VAL A 24 19.092 27.668 -4.939 1.00 25.13 C ATOM 333 O VAL A 24 20.174 28.139 -4.589 1.00 4.54 O ATOM 334 CB VAL A 24 19.042 25.193 -5.257 1.00 51.14 C ATOM 335 CG1 VAL A 24 20.551 25.222 -5.443 1.00 24.34 C ATOM 336 CG2 VAL A 24 18.593 23.860 -4.678 1.00 54.15 C ATOM 0 H VAL A 24 16.637 25.764 -4.852 1.00 52.22 H new ATOM 0 HA VAL A 24 19.008 26.217 -3.358 1.00 52.31 H new ATOM 0 HB VAL A 24 18.577 25.313 -6.236 1.00 51.14 H new ATOM 0 HG11 VAL A 24 20.855 24.394 -6.084 1.00 24.34 H new ATOM 0 HG12 VAL A 24 20.843 26.165 -5.906 1.00 24.34 H new ATOM 0 HG13 VAL A 24 21.039 25.128 -4.473 1.00 24.34 H new ATOM 0 HG21 VAL A 24 18.924 23.051 -5.329 1.00 54.15 H new ATOM 0 HG22 VAL A 24 19.027 23.729 -3.687 1.00 54.15 H new ATOM 0 HG23 VAL A 24 17.506 23.844 -4.603 1.00 54.15 H new ATOM 346 N VAL A 25 18.303 28.255 -5.832 1.00 53.50 N ATOM 347 CA VAL A 25 18.670 29.516 -6.465 1.00 40.50 C ATOM 348 C VAL A 25 18.615 30.668 -5.468 1.00 14.50 C ATOM 349 O VAL A 25 19.437 31.582 -5.514 1.00 3.43 O ATOM 350 CB VAL A 25 17.746 29.837 -7.655 1.00 43.11 C ATOM 351 CG1 VAL A 25 18.123 31.172 -8.280 1.00 25.25 C ATOM 352 CG2 VAL A 25 17.802 28.721 -8.688 1.00 12.43 C ATOM 0 H VAL A 25 17.405 27.877 -6.134 1.00 53.50 H new ATOM 0 HA VAL A 25 19.691 29.402 -6.828 1.00 40.50 H new ATOM 0 HB VAL A 25 16.722 29.911 -7.288 1.00 43.11 H new ATOM 0 HG11 VAL A 25 17.459 31.381 -9.119 1.00 25.25 H new ATOM 0 HG12 VAL A 25 18.027 31.962 -7.535 1.00 25.25 H new ATOM 0 HG13 VAL A 25 19.153 31.130 -8.634 1.00 25.25 H new ATOM 0 HG21 VAL A 25 17.143 28.964 -9.522 1.00 12.43 H new ATOM 0 HG22 VAL A 25 18.824 28.613 -9.052 1.00 12.43 H new ATOM 0 HG23 VAL A 25 17.479 27.786 -8.231 1.00 12.43 H new ATOM 362 N ALA A 26 17.639 30.618 -4.567 1.00 71.41 N ATOM 363 CA ALA A 26 17.477 31.656 -3.557 1.00 22.44 C ATOM 364 C ALA A 26 18.447 31.450 -2.398 1.00 30.41 C ATOM 365 O ALA A 26 18.915 32.411 -1.789 1.00 55.31 O ATOM 366 CB ALA A 26 16.043 31.679 -3.049 1.00 40.42 C ATOM 0 H ALA A 26 16.948 29.869 -4.516 1.00 71.41 H new ATOM 0 HA ALA A 26 17.703 32.617 -4.020 1.00 22.44 H new ATOM 0 HB1 ALA A 26 15.937 32.459 -2.295 1.00 40.42 H new ATOM 0 HB2 ALA A 26 15.366 31.882 -3.879 1.00 40.42 H new ATOM 0 HB3 ALA A 26 15.798 30.713 -2.608 1.00 40.42 H new ATOM 372 N ALA A 27 18.744 30.189 -2.098 1.00 44.42 N ATOM 373 CA ALA A 27 19.660 29.858 -1.013 1.00 75.22 C ATOM 374 C ALA A 27 21.039 30.462 -1.254 1.00 72.25 C ATOM 375 O ALA A 27 21.830 30.616 -0.324 1.00 65.45 O ATOM 376 CB ALA A 27 19.763 28.348 -0.853 1.00 10.32 C ATOM 0 H ALA A 27 18.364 29.381 -2.591 1.00 44.42 H new ATOM 0 HA ALA A 27 19.263 30.284 -0.092 1.00 75.22 H new ATOM 0 HB1 ALA A 27 20.450 28.114 -0.040 1.00 10.32 H new ATOM 0 HB2 ALA A 27 18.779 27.938 -0.626 1.00 10.32 H new ATOM 0 HB3 ALA A 27 20.134 27.908 -1.779 1.00 10.32 H new