USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -66:sc= 1.29 USER MOD Single : A 10 SER OG : rot 105:sc= 0.979 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0196) USER MOD Single : A 20 LYS NZ :NH3+ 148:sc= 0.784 (180deg=0.316) USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= -0.0152 (180deg=-0.0207) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 3 35.834 14.208 18.717 1.00 10.00 N ATOM 19 CA ASP A 3 36.042 15.504 19.256 1.00 10.00 C ATOM 20 C ASP A 3 36.682 16.502 18.263 1.00 10.00 C ATOM 21 O ASP A 3 36.671 17.737 18.431 1.00 10.00 O ATOM 22 CB ASP A 3 36.730 15.354 20.608 1.00 10.00 C ATOM 23 CG ASP A 3 36.724 16.609 21.421 1.00 10.00 C ATOM 24 OD1 ASP A 3 35.610 17.031 21.719 1.00 10.00 O ATOM 25 OD2 ASP A 3 37.696 16.961 22.030 1.00 10.00 O ATOM 0 HA ASP A 3 35.084 15.992 19.436 1.00 10.00 H new ATOM 0 HB2 ASP A 3 36.237 14.562 21.172 1.00 10.00 H new ATOM 0 HB3 ASP A 3 37.761 15.038 20.449 1.00 10.00 H new ATOM 30 N ALA A 4 37.287 16.042 17.187 1.00 10.00 N ATOM 31 CA ALA A 4 37.782 16.838 16.053 1.00 10.00 C ATOM 32 C ALA A 4 36.657 17.535 15.312 1.00 10.00 C ATOM 33 O ALA A 4 36.828 18.656 14.830 1.00 10.00 O ATOM 34 CB ALA A 4 38.493 15.848 15.092 1.00 10.00 C ATOM 0 H ALA A 4 37.463 15.045 17.061 1.00 10.00 H new ATOM 0 HA ALA A 4 38.453 17.616 16.417 1.00 10.00 H new ATOM 0 HB1 ALA A 4 38.880 16.392 14.230 1.00 10.00 H new ATOM 0 HB2 ALA A 4 39.317 15.362 15.614 1.00 10.00 H new ATOM 0 HB3 ALA A 4 37.782 15.094 14.756 1.00 10.00 H new ATOM 40 N ALA A 5 35.454 16.982 15.330 1.00 10.00 N ATOM 41 CA ALA A 5 34.233 17.628 14.811 1.00 10.00 C ATOM 42 C ALA A 5 33.618 18.615 15.836 1.00 10.00 C ATOM 43 O ALA A 5 32.591 19.200 15.491 1.00 10.00 O ATOM 44 CB ALA A 5 33.218 16.580 14.522 1.00 10.00 C ATOM 0 H ALA A 5 35.283 16.052 15.712 1.00 10.00 H new ATOM 0 HA ALA A 5 34.509 18.182 13.914 1.00 10.00 H new ATOM 0 HB1 ALA A 5 32.311 17.048 14.138 1.00 10.00 H new ATOM 0 HB2 ALA A 5 33.612 15.887 13.779 1.00 10.00 H new ATOM 0 HB3 ALA A 5 32.986 16.036 15.438 1.00 10.00 H new ATOM 50 N VAL A 6 34.189 18.792 17.047 1.00 10.00 N ATOM 51 CA VAL A 6 33.653 19.560 18.178 1.00 10.00 C ATOM 52 C VAL A 6 34.599 20.577 18.805 1.00 10.00 C ATOM 53 O VAL A 6 34.356 21.110 19.853 1.00 10.00 O ATOM 54 CB VAL A 6 32.979 18.610 19.237 1.00 10.00 C ATOM 55 CG1 VAL A 6 31.989 19.153 20.236 1.00 10.00 C ATOM 56 CG2 VAL A 6 32.199 17.394 18.642 1.00 10.00 C ATOM 0 H VAL A 6 35.093 18.374 17.269 1.00 10.00 H new ATOM 0 HA VAL A 6 32.881 20.195 17.744 1.00 10.00 H new ATOM 0 HB VAL A 6 33.916 18.371 19.740 1.00 10.00 H new ATOM 0 HG11 VAL A 6 31.638 18.344 20.877 1.00 10.00 H new ATOM 0 HG12 VAL A 6 32.470 19.917 20.846 1.00 10.00 H new ATOM 0 HG13 VAL A 6 31.142 19.590 19.708 1.00 10.00 H new ATOM 0 HG21 VAL A 6 31.773 16.803 19.453 1.00 10.00 H new ATOM 0 HG22 VAL A 6 31.398 17.756 17.997 1.00 10.00 H new ATOM 0 HG23 VAL A 6 32.881 16.774 18.060 1.00 10.00 H new ATOM 66 N ASP A 7 35.631 21.015 18.024 1.00 10.00 N ATOM 67 CA ASP A 7 36.552 22.111 18.434 1.00 10.00 C ATOM 68 C ASP A 7 37.358 21.733 19.659 1.00 10.00 C ATOM 69 O ASP A 7 37.704 22.594 20.501 1.00 10.00 O ATOM 70 CB ASP A 7 35.771 23.479 18.489 1.00 10.00 C ATOM 71 CG ASP A 7 36.807 24.658 18.682 1.00 10.00 C ATOM 72 OD1 ASP A 7 37.889 24.570 18.124 1.00 10.00 O ATOM 73 OD2 ASP A 7 36.365 25.792 19.061 1.00 10.00 O ATOM 0 H ASP A 7 35.843 20.623 17.107 1.00 10.00 H new ATOM 0 HA ASP A 7 37.324 22.267 17.680 1.00 10.00 H new ATOM 0 HB2 ASP A 7 35.202 23.625 17.571 1.00 10.00 H new ATOM 0 HB3 ASP A 7 35.054 23.470 19.310 1.00 10.00 H new ATOM 78 N THR A 8 37.792 20.527 19.786 1.00 10.00 N ATOM 79 CA THR A 8 38.503 20.044 21.081 1.00 10.00 C ATOM 80 C THR A 8 37.712 20.325 22.358 1.00 10.00 C ATOM 81 O THR A 8 38.342 20.867 23.320 1.00 10.00 O ATOM 82 CB THR A 8 39.972 20.525 21.130 1.00 10.00 C ATOM 83 OG1 THR A 8 40.473 20.625 19.833 1.00 10.00 O ATOM 84 CG2 THR A 8 40.748 19.428 21.880 1.00 10.00 C ATOM 0 H THR A 8 37.705 19.813 19.063 1.00 10.00 H new ATOM 0 HA THR A 8 38.537 18.956 21.035 1.00 10.00 H new ATOM 0 HB THR A 8 40.060 21.497 21.615 1.00 10.00 H new ATOM 0 HG1 THR A 8 41.403 20.931 19.864 1.00 10.00 H new ATOM 0 HG21 THR A 8 41.799 19.708 21.949 1.00 10.00 H new ATOM 0 HG22 THR A 8 40.337 19.312 22.883 1.00 10.00 H new ATOM 0 HG23 THR A 8 40.659 18.485 21.340 1.00 10.00 H new ATOM 92 N SER A 9 36.430 19.985 22.365 1.00 10.00 N ATOM 93 CA SER A 9 35.692 19.987 23.644 1.00 10.00 C ATOM 94 C SER A 9 36.332 19.204 24.869 1.00 10.00 C ATOM 95 O SER A 9 36.084 19.498 26.041 1.00 10.00 O ATOM 96 CB SER A 9 34.190 19.662 23.406 1.00 10.00 C ATOM 97 OG SER A 9 34.011 18.276 23.241 1.00 10.00 O ATOM 0 H SER A 9 35.889 19.714 21.544 1.00 10.00 H new ATOM 0 HA SER A 9 35.784 21.011 24.005 1.00 10.00 H new ATOM 0 HB2 SER A 9 33.596 20.014 24.250 1.00 10.00 H new ATOM 0 HB3 SER A 9 33.832 20.190 22.522 1.00 10.00 H new ATOM 0 HG SER A 9 34.445 17.987 22.411 1.00 10.00 H new ATOM 103 N SER A 10 37.218 18.236 24.624 1.00 10.00 N ATOM 104 CA SER A 10 37.859 17.456 25.713 1.00 10.00 C ATOM 105 C SER A 10 38.777 18.321 26.642 1.00 10.00 C ATOM 106 O SER A 10 39.055 17.816 27.770 1.00 10.00 O ATOM 107 CB SER A 10 38.792 16.377 25.018 1.00 10.00 C ATOM 108 OG SER A 10 37.939 15.509 24.246 1.00 10.00 O ATOM 0 H SER A 10 37.515 17.965 23.686 1.00 10.00 H new ATOM 0 HA SER A 10 37.067 17.032 26.330 1.00 10.00 H new ATOM 0 HB2 SER A 10 39.529 16.861 24.377 1.00 10.00 H new ATOM 0 HB3 SER A 10 39.345 15.808 25.765 1.00 10.00 H new ATOM 0 HG SER A 10 38.032 15.721 23.294 1.00 10.00 H new ATOM 114 N GLU A 11 39.038 19.620 26.347 1.00 10.00 N ATOM 115 CA GLU A 11 39.647 20.609 27.274 1.00 10.00 C ATOM 116 C GLU A 11 38.616 21.377 28.037 1.00 10.00 C ATOM 117 O GLU A 11 38.796 21.820 29.141 1.00 10.00 O ATOM 118 CB GLU A 11 40.592 21.537 26.499 1.00 10.00 C ATOM 119 CG GLU A 11 41.671 20.842 25.703 1.00 10.00 C ATOM 120 CD GLU A 11 42.627 21.888 24.958 1.00 10.00 C ATOM 121 OE1 GLU A 11 43.450 22.536 25.672 1.00 10.00 O ATOM 122 OE2 GLU A 11 42.498 22.232 23.739 1.00 10.00 O ATOM 0 H GLU A 11 38.825 20.019 25.433 1.00 10.00 H new ATOM 0 HA GLU A 11 40.229 20.064 28.018 1.00 10.00 H new ATOM 0 HB2 GLU A 11 39.998 22.147 25.819 1.00 10.00 H new ATOM 0 HB3 GLU A 11 41.067 22.218 27.206 1.00 10.00 H new ATOM 0 HG2 GLU A 11 42.266 20.215 26.367 1.00 10.00 H new ATOM 0 HG3 GLU A 11 41.212 20.181 24.968 1.00 10.00 H new ATOM 129 N ILE A 12 37.637 21.871 27.326 1.00 10.00 N ATOM 130 CA ILE A 12 36.797 22.926 27.913 1.00 10.00 C ATOM 131 C ILE A 12 35.647 22.456 28.859 1.00 10.00 C ATOM 132 O ILE A 12 35.220 23.143 29.739 1.00 10.00 O ATOM 133 CB ILE A 12 36.308 24.028 26.903 1.00 10.00 C ATOM 134 CG1 ILE A 12 35.336 23.454 25.917 1.00 10.00 C ATOM 135 CG2 ILE A 12 37.568 24.553 26.220 1.00 10.00 C ATOM 136 CD1 ILE A 12 34.039 24.259 25.909 1.00 10.00 C ATOM 0 H ILE A 12 37.394 21.587 26.377 1.00 10.00 H new ATOM 0 HA ILE A 12 37.519 23.407 28.573 1.00 10.00 H new ATOM 0 HB ILE A 12 35.776 24.834 27.408 1.00 10.00 H new ATOM 0 HG12 ILE A 12 35.777 23.456 24.920 1.00 10.00 H new ATOM 0 HG13 ILE A 12 35.124 22.415 26.170 1.00 10.00 H new ATOM 0 HG21 ILE A 12 37.297 25.326 25.501 1.00 10.00 H new ATOM 0 HG22 ILE A 12 38.240 24.973 26.969 1.00 10.00 H new ATOM 0 HG23 ILE A 12 38.068 23.735 25.701 1.00 10.00 H new ATOM 0 HD11 ILE A 12 33.347 23.826 25.187 1.00 10.00 H new ATOM 0 HD12 ILE A 12 33.590 24.235 26.902 1.00 10.00 H new ATOM 0 HD13 ILE A 12 34.253 25.291 25.633 1.00 10.00 H new ATOM 148 N THR A 13 35.251 21.171 28.788 1.00 10.00 N ATOM 149 CA THR A 13 34.185 20.512 29.474 1.00 10.00 C ATOM 150 C THR A 13 33.954 20.884 30.974 1.00 10.00 C ATOM 151 O THR A 13 32.783 20.963 31.431 1.00 10.00 O ATOM 152 CB THR A 13 34.356 18.958 29.334 1.00 10.00 C ATOM 153 OG1 THR A 13 33.569 18.207 30.181 1.00 10.00 O ATOM 154 CG2 THR A 13 35.803 18.422 29.422 1.00 10.00 C ATOM 0 H THR A 13 35.741 20.521 28.174 1.00 10.00 H new ATOM 0 HA THR A 13 33.287 20.881 28.978 1.00 10.00 H new ATOM 0 HB THR A 13 34.010 18.825 28.309 1.00 10.00 H new ATOM 0 HG1 THR A 13 33.738 17.254 30.026 1.00 10.00 H new ATOM 0 HG21 THR A 13 35.797 17.338 29.312 1.00 10.00 H new ATOM 0 HG22 THR A 13 36.404 18.864 28.627 1.00 10.00 H new ATOM 0 HG23 THR A 13 36.231 18.686 30.389 1.00 10.00 H new ATOM 162 N THR A 14 34.989 21.072 31.798 1.00 10.00 N ATOM 163 CA THR A 14 34.850 21.560 33.162 1.00 10.00 C ATOM 164 C THR A 14 34.277 23.013 33.294 1.00 10.00 C ATOM 165 O THR A 14 33.412 23.258 34.158 1.00 10.00 O ATOM 166 CB THR A 14 36.242 21.734 33.889 1.00 10.00 C ATOM 167 OG1 THR A 14 36.992 20.512 33.806 1.00 10.00 O ATOM 168 CG2 THR A 14 36.218 22.156 35.339 1.00 10.00 C ATOM 0 H THR A 14 35.955 20.886 31.528 1.00 10.00 H new ATOM 0 HA THR A 14 34.191 20.803 33.586 1.00 10.00 H new ATOM 0 HB THR A 14 36.698 22.564 33.350 1.00 10.00 H new ATOM 0 HG1 THR A 14 37.855 20.626 34.257 1.00 10.00 H new ATOM 0 HG21 THR A 14 37.239 22.237 35.711 1.00 10.00 H new ATOM 0 HG22 THR A 14 35.722 23.122 35.429 1.00 10.00 H new ATOM 0 HG23 THR A 14 35.676 21.414 35.925 1.00 10.00 H new ATOM 176 N LYS A 15 34.676 23.961 32.499 1.00 10.00 N ATOM 177 CA LYS A 15 33.938 25.238 32.424 1.00 10.00 C ATOM 178 C LYS A 15 32.505 24.968 32.061 1.00 10.00 C ATOM 179 O LYS A 15 31.639 25.650 32.634 1.00 10.00 O ATOM 180 CB LYS A 15 34.670 26.125 31.396 1.00 10.00 C ATOM 181 CG LYS A 15 36.021 26.663 31.854 1.00 10.00 C ATOM 182 CD LYS A 15 36.698 27.304 30.674 1.00 10.00 C ATOM 183 CE LYS A 15 38.217 27.673 30.912 1.00 10.00 C ATOM 184 NZ LYS A 15 38.829 28.494 29.914 1.00 10.00 N ATOM 0 H LYS A 15 35.493 23.900 31.892 1.00 10.00 H new ATOM 0 HA LYS A 15 33.915 25.761 33.380 1.00 10.00 H new ATOM 0 HB2 LYS A 15 34.816 25.550 30.482 1.00 10.00 H new ATOM 0 HB3 LYS A 15 34.027 26.968 31.143 1.00 10.00 H new ATOM 0 HG2 LYS A 15 35.889 27.389 32.656 1.00 10.00 H new ATOM 0 HG3 LYS A 15 36.636 25.856 32.252 1.00 10.00 H new ATOM 0 HD2 LYS A 15 36.630 26.629 29.821 1.00 10.00 H new ATOM 0 HD3 LYS A 15 36.154 28.210 30.407 1.00 10.00 H new ATOM 0 HE2 LYS A 15 38.300 28.181 31.873 1.00 10.00 H new ATOM 0 HE3 LYS A 15 38.787 26.747 30.991 1.00 10.00 H new ATOM 0 HZ1 LYS A 15 39.821 28.672 30.171 1.00 10.00 H new ATOM 0 HZ2 LYS A 15 38.792 28.009 28.995 1.00 10.00 H new ATOM 0 HZ3 LYS A 15 38.320 29.399 29.849 1.00 10.00 H new ATOM 198 N ASP A 16 32.226 24.103 31.079 1.00 10.00 N ATOM 199 CA ASP A 16 30.899 23.672 30.633 1.00 10.00 C ATOM 200 C ASP A 16 30.194 23.024 31.764 1.00 10.00 C ATOM 201 O ASP A 16 28.980 23.248 31.959 1.00 10.00 O ATOM 202 CB ASP A 16 31.001 22.853 29.349 1.00 10.00 C ATOM 203 CG ASP A 16 29.580 22.587 28.848 1.00 10.00 C ATOM 204 OD1 ASP A 16 29.103 21.610 29.419 1.00 10.00 O ATOM 205 OD2 ASP A 16 28.948 23.269 27.977 1.00 10.00 O ATOM 0 H ASP A 16 32.970 23.658 30.541 1.00 10.00 H new ATOM 0 HA ASP A 16 30.278 24.522 30.350 1.00 10.00 H new ATOM 0 HB2 ASP A 16 31.576 23.393 28.597 1.00 10.00 H new ATOM 0 HB3 ASP A 16 31.522 21.914 29.536 1.00 10.00 H new ATOM 210 N LEU A 17 30.831 22.295 32.709 1.00 10.00 N ATOM 211 CA LEU A 17 30.082 21.499 33.728 1.00 10.00 C ATOM 212 C LEU A 17 29.748 22.343 34.971 1.00 10.00 C ATOM 213 O LEU A 17 28.771 22.091 35.658 1.00 10.00 O ATOM 214 CB LEU A 17 30.800 20.141 33.971 1.00 10.00 C ATOM 215 CG LEU A 17 30.691 19.137 32.785 1.00 10.00 C ATOM 216 CD1 LEU A 17 31.627 17.916 33.065 1.00 10.00 C ATOM 217 CD2 LEU A 17 29.245 18.519 32.633 1.00 10.00 C ATOM 0 H LEU A 17 31.846 22.237 32.793 1.00 10.00 H new ATOM 0 HA LEU A 17 29.095 21.224 33.355 1.00 10.00 H new ATOM 0 HB2 LEU A 17 31.854 20.332 34.175 1.00 10.00 H new ATOM 0 HB3 LEU A 17 30.382 19.677 34.864 1.00 10.00 H new ATOM 0 HG LEU A 17 30.953 19.698 31.888 1.00 10.00 H new ATOM 0 HD11 LEU A 17 31.557 17.207 32.240 1.00 10.00 H new ATOM 0 HD12 LEU A 17 32.656 18.261 33.161 1.00 10.00 H new ATOM 0 HD13 LEU A 17 31.321 17.427 33.990 1.00 10.00 H new ATOM 0 HD21 LEU A 17 29.232 17.828 31.790 1.00 10.00 H new ATOM 0 HD22 LEU A 17 28.980 17.985 33.545 1.00 10.00 H new ATOM 0 HD23 LEU A 17 28.524 19.318 32.458 1.00 10.00 H new ATOM 229 N LYS A 18 30.518 23.458 35.086 1.00 10.00 N ATOM 230 CA LYS A 18 30.190 24.595 35.923 1.00 10.00 C ATOM 231 C LYS A 18 29.077 25.483 35.403 1.00 10.00 C ATOM 232 O LYS A 18 28.389 26.155 36.232 1.00 10.00 O ATOM 233 CB LYS A 18 31.502 25.421 36.065 1.00 10.00 C ATOM 234 CG LYS A 18 32.231 24.965 37.369 1.00 10.00 C ATOM 235 CD LYS A 18 32.806 23.483 37.402 1.00 10.00 C ATOM 236 CE LYS A 18 33.743 23.089 38.566 1.00 10.00 C ATOM 237 NZ LYS A 18 33.031 23.384 39.838 1.00 10.00 N ATOM 0 H LYS A 18 31.397 23.573 34.581 1.00 10.00 H new ATOM 0 HA LYS A 18 29.807 24.216 36.871 1.00 10.00 H new ATOM 0 HB2 LYS A 18 32.144 25.266 35.198 1.00 10.00 H new ATOM 0 HB3 LYS A 18 31.277 26.487 36.109 1.00 10.00 H new ATOM 0 HG2 LYS A 18 33.058 25.652 37.551 1.00 10.00 H new ATOM 0 HG3 LYS A 18 31.535 25.076 38.201 1.00 10.00 H new ATOM 0 HD2 LYS A 18 31.959 22.797 37.410 1.00 10.00 H new ATOM 0 HD3 LYS A 18 33.344 23.314 36.469 1.00 10.00 H new ATOM 0 HE2 LYS A 18 34.001 22.032 38.508 1.00 10.00 H new ATOM 0 HE3 LYS A 18 34.677 23.648 38.512 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 33.602 23.051 40.641 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 32.881 24.410 39.922 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 32.112 22.898 39.842 1.00 10.00 H new ATOM 251 N GLU A 19 28.808 25.367 34.110 1.00 10.00 N ATOM 252 CA GLU A 19 27.550 25.903 33.478 1.00 10.00 C ATOM 253 C GLU A 19 26.443 25.044 33.947 1.00 10.00 C ATOM 254 O GLU A 19 25.420 25.485 34.561 1.00 10.00 O ATOM 255 CB GLU A 19 27.647 25.946 31.960 1.00 10.00 C ATOM 256 CG GLU A 19 26.631 26.874 31.387 1.00 10.00 C ATOM 257 CD GLU A 19 26.367 26.491 29.894 1.00 10.00 C ATOM 258 OE1 GLU A 19 25.714 25.449 29.603 1.00 10.00 O ATOM 259 OE2 GLU A 19 26.809 27.221 29.023 1.00 10.00 O ATOM 0 H GLU A 19 29.434 24.906 33.449 1.00 10.00 H new ATOM 0 HA GLU A 19 27.380 26.938 33.775 1.00 10.00 H new ATOM 0 HB2 GLU A 19 28.646 26.267 31.665 1.00 10.00 H new ATOM 0 HB3 GLU A 19 27.501 24.945 31.554 1.00 10.00 H new ATOM 0 HG2 GLU A 19 25.705 26.816 31.959 1.00 10.00 H new ATOM 0 HG3 GLU A 19 26.983 27.903 31.454 1.00 10.00 H new ATOM 266 N LYS A 20 26.671 23.739 33.751 1.00 10.00 N ATOM 267 CA LYS A 20 25.575 22.681 34.048 1.00 10.00 C ATOM 268 C LYS A 20 25.331 22.550 35.519 1.00 10.00 C ATOM 269 O LYS A 20 24.238 21.991 35.709 1.00 10.00 O ATOM 270 CB LYS A 20 25.898 21.312 33.392 1.00 10.00 C ATOM 271 CG LYS A 20 26.232 21.323 31.922 1.00 10.00 C ATOM 272 CD LYS A 20 25.166 22.132 31.192 1.00 10.00 C ATOM 273 CE LYS A 20 25.377 22.106 29.625 1.00 10.00 C ATOM 274 NZ LYS A 20 26.544 22.925 29.266 1.00 10.00 N ATOM 0 H LYS A 20 27.550 23.356 33.404 1.00 10.00 H new ATOM 0 HA LYS A 20 24.650 23.036 33.594 1.00 10.00 H new ATOM 0 HB2 LYS A 20 26.738 20.869 33.928 1.00 10.00 H new ATOM 0 HB3 LYS A 20 25.042 20.654 33.541 1.00 10.00 H new ATOM 0 HG2 LYS A 20 27.217 21.761 31.760 1.00 10.00 H new ATOM 0 HG3 LYS A 20 26.268 20.305 31.534 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.180 21.734 31.432 1.00 10.00 H new ATOM 0 HD3 LYS A 20 25.188 23.163 31.544 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.523 21.081 29.285 1.00 10.00 H new ATOM 0 HE3 LYS A 20 24.487 22.485 29.123 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 27.007 22.521 28.427 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 26.236 23.896 29.057 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 27.216 22.938 30.059 1.00 10.00 H new ATOM 288 N LYS A 21 26.151 22.994 36.382 1.00 10.00 N ATOM 289 CA LYS A 21 25.869 22.933 37.864 1.00 10.00 C ATOM 290 C LYS A 21 25.190 24.190 38.378 1.00 10.00 C ATOM 291 O LYS A 21 24.617 24.231 39.433 1.00 10.00 O ATOM 292 CB LYS A 21 27.228 22.575 38.552 1.00 10.00 C ATOM 293 CG LYS A 21 27.368 21.090 38.239 1.00 10.00 C ATOM 294 CD LYS A 21 28.719 20.702 38.833 1.00 10.00 C ATOM 295 CE LYS A 21 29.014 19.183 38.704 1.00 10.00 C ATOM 296 NZ LYS A 21 27.914 18.261 39.056 1.00 10.00 N ATOM 0 H LYS A 21 27.048 23.419 36.145 1.00 10.00 H new ATOM 0 HA LYS A 21 25.137 22.163 38.109 1.00 10.00 H new ATOM 0 HB2 LYS A 21 28.055 23.156 38.145 1.00 10.00 H new ATOM 0 HB3 LYS A 21 27.203 22.764 39.625 1.00 10.00 H new ATOM 0 HG2 LYS A 21 26.558 20.512 38.684 1.00 10.00 H new ATOM 0 HG3 LYS A 21 27.339 20.906 37.165 1.00 10.00 H new ATOM 0 HD2 LYS A 21 29.507 21.265 38.333 1.00 10.00 H new ATOM 0 HD3 LYS A 21 28.744 20.985 39.885 1.00 10.00 H new ATOM 0 HE2 LYS A 21 29.312 18.980 37.675 1.00 10.00 H new ATOM 0 HE3 LYS A 21 29.870 18.948 39.336 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 28.236 17.278 38.946 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 27.627 18.423 40.042 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 27.103 18.432 38.427 1.00 10.00 H new ATOM 310 N GLU A 22 25.448 25.243 37.681 1.00 10.00 N ATOM 311 CA GLU A 22 24.977 26.623 38.129 1.00 10.00 C ATOM 312 C GLU A 22 23.663 26.902 37.538 1.00 10.00 C ATOM 313 O GLU A 22 22.785 27.524 38.170 1.00 10.00 O ATOM 314 CB GLU A 22 26.122 27.645 37.805 1.00 10.00 C ATOM 315 CG GLU A 22 25.934 29.100 38.313 1.00 10.00 C ATOM 316 CD GLU A 22 26.047 29.189 39.813 1.00 10.00 C ATOM 317 OE1 GLU A 22 25.130 28.712 40.543 1.00 10.00 O ATOM 318 OE2 GLU A 22 27.117 29.569 40.393 1.00 10.00 O ATOM 0 H GLU A 22 25.970 25.236 36.805 1.00 10.00 H new ATOM 0 HA GLU A 22 24.806 26.698 39.203 1.00 10.00 H new ATOM 0 HB2 GLU A 22 27.050 27.257 38.224 1.00 10.00 H new ATOM 0 HB3 GLU A 22 26.250 27.678 36.723 1.00 10.00 H new ATOM 0 HG2 GLU A 22 26.683 29.745 37.853 1.00 10.00 H new ATOM 0 HG3 GLU A 22 24.958 29.471 38.000 1.00 10.00 H new ATOM 325 N VAL A 23 23.422 26.487 36.274 1.00 10.00 N ATOM 326 CA VAL A 23 22.149 26.438 35.651 1.00 10.00 C ATOM 327 C VAL A 23 21.226 25.424 36.390 1.00 10.00 C ATOM 328 O VAL A 23 20.059 25.728 36.539 1.00 10.00 O ATOM 329 CB VAL A 23 22.204 26.074 34.150 1.00 10.00 C ATOM 330 CG1 VAL A 23 22.252 24.640 33.893 1.00 10.00 C ATOM 331 CG2 VAL A 23 21.174 26.746 33.271 1.00 10.00 C ATOM 0 H VAL A 23 24.171 26.168 35.659 1.00 10.00 H new ATOM 0 HA VAL A 23 21.745 27.448 35.719 1.00 10.00 H new ATOM 0 HB VAL A 23 23.162 26.499 33.851 1.00 10.00 H new ATOM 0 HG11 VAL A 23 22.289 24.464 32.818 1.00 10.00 H new ATOM 0 HG12 VAL A 23 23.141 24.216 34.361 1.00 10.00 H new ATOM 0 HG13 VAL A 23 21.362 24.166 34.308 1.00 10.00 H new ATOM 0 HG21 VAL A 23 21.306 26.418 32.240 1.00 10.00 H new ATOM 0 HG22 VAL A 23 20.174 26.478 33.612 1.00 10.00 H new ATOM 0 HG23 VAL A 23 21.299 27.827 33.326 1.00 10.00 H new ATOM 341 N VAL A 24 21.817 24.265 36.874 1.00 10.00 N ATOM 342 CA VAL A 24 20.933 23.197 37.360 1.00 10.00 C ATOM 343 C VAL A 24 20.551 23.457 38.801 1.00 10.00 C ATOM 344 O VAL A 24 19.425 23.206 39.198 1.00 10.00 O ATOM 345 CB VAL A 24 21.390 21.792 36.981 1.00 10.00 C ATOM 346 CG1 VAL A 24 22.250 21.289 38.174 1.00 10.00 C ATOM 347 CG2 VAL A 24 20.229 20.821 36.843 1.00 10.00 C ATOM 0 H VAL A 24 22.819 24.080 36.926 1.00 10.00 H new ATOM 0 HA VAL A 24 19.988 23.230 36.817 1.00 10.00 H new ATOM 0 HB VAL A 24 21.916 21.835 36.027 1.00 10.00 H new ATOM 0 HG11 VAL A 24 22.610 20.282 37.964 1.00 10.00 H new ATOM 0 HG12 VAL A 24 23.100 21.956 38.316 1.00 10.00 H new ATOM 0 HG13 VAL A 24 21.644 21.276 39.080 1.00 10.00 H new ATOM 0 HG21 VAL A 24 20.609 19.836 36.572 1.00 10.00 H new ATOM 0 HG22 VAL A 24 19.694 20.756 37.791 1.00 10.00 H new ATOM 0 HG23 VAL A 24 19.550 21.174 36.067 1.00 10.00 H new ATOM 357 N GLU A 25 21.470 23.968 39.628 1.00 10.00 N ATOM 358 CA GLU A 25 21.058 24.458 40.907 1.00 10.00 C ATOM 359 C GLU A 25 19.994 25.539 40.874 1.00 10.00 C ATOM 360 O GLU A 25 19.058 25.483 41.719 1.00 10.00 O ATOM 361 CB GLU A 25 22.392 24.880 41.585 1.00 10.00 C ATOM 362 CG GLU A 25 22.268 25.328 43.079 1.00 10.00 C ATOM 363 CD GLU A 25 23.621 25.648 43.740 1.00 10.00 C ATOM 364 OE1 GLU A 25 24.289 24.694 44.174 1.00 10.00 O ATOM 365 OE2 GLU A 25 23.991 26.816 44.105 1.00 10.00 O ATOM 0 H GLU A 25 22.467 24.044 39.427 1.00 10.00 H new ATOM 0 HA GLU A 25 20.529 23.695 41.478 1.00 10.00 H new ATOM 0 HB2 GLU A 25 23.089 24.044 41.530 1.00 10.00 H new ATOM 0 HB3 GLU A 25 22.829 25.698 41.012 1.00 10.00 H new ATOM 0 HG2 GLU A 25 21.629 26.209 43.134 1.00 10.00 H new ATOM 0 HG3 GLU A 25 21.773 24.540 43.646 1.00 10.00 H new ATOM 372 N GLU A 26 19.902 26.350 39.849 1.00 10.00 N ATOM 373 CA GLU A 26 18.740 27.227 39.633 1.00 10.00 C ATOM 374 C GLU A 26 17.511 26.529 38.988 1.00 10.00 C ATOM 375 O GLU A 26 16.404 27.085 39.064 1.00 10.00 O ATOM 376 CB GLU A 26 19.278 28.441 38.958 1.00 10.00 C ATOM 377 CG GLU A 26 18.121 29.474 38.507 1.00 10.00 C ATOM 378 CD GLU A 26 18.688 30.781 37.958 1.00 10.00 C ATOM 379 OE1 GLU A 26 19.658 30.674 37.150 1.00 10.00 O ATOM 380 OE2 GLU A 26 18.274 31.906 38.403 1.00 10.00 O ATOM 0 H GLU A 26 20.622 26.433 39.131 1.00 10.00 H new ATOM 0 HA GLU A 26 18.272 27.526 40.571 1.00 10.00 H new ATOM 0 HB2 GLU A 26 19.969 28.949 39.631 1.00 10.00 H new ATOM 0 HB3 GLU A 26 19.851 28.139 38.081 1.00 10.00 H new ATOM 0 HG2 GLU A 26 17.495 29.005 37.747 1.00 10.00 H new ATOM 0 HG3 GLU A 26 17.478 29.690 39.360 1.00 10.00 H new ATOM 387 N ALA A 27 17.709 25.349 38.328 1.00 10.00 N ATOM 388 CA ALA A 27 16.561 24.481 37.967 1.00 10.00 C ATOM 389 C ALA A 27 15.887 23.736 39.141 1.00 10.00 C ATOM 390 O ALA A 27 14.679 23.716 39.235 1.00 10.00 O ATOM 391 CB ALA A 27 17.101 23.487 36.919 1.00 10.00 C ATOM 0 H ALA A 27 18.622 24.992 38.046 1.00 10.00 H new ATOM 0 HA ALA A 27 15.758 25.114 37.589 1.00 10.00 H new ATOM 0 HB1 ALA A 27 16.301 22.815 36.609 1.00 10.00 H new ATOM 0 HB2 ALA A 27 17.470 24.036 36.053 1.00 10.00 H new ATOM 0 HB3 ALA A 27 17.915 22.906 37.354 1.00 10.00 H new