USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 173:sc= 0.856 (180deg=0.816) USER MOD Single : A 1 SER OG : rot -133:sc= 1.21 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000843 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.103 20.397 -10.341 1.00 0.00 N ATOM 2 CA SER A 1 22.136 19.122 -9.585 1.00 0.00 C ATOM 3 C SER A 1 23.411 18.252 -9.787 1.00 0.00 C ATOM 4 O SER A 1 23.965 17.820 -8.770 1.00 0.00 O ATOM 5 CB SER A 1 20.823 18.356 -9.819 1.00 0.00 C ATOM 6 OG SER A 1 20.728 17.961 -11.180 1.00 0.00 O ATOM 0 H1 SER A 1 21.169 20.841 -10.232 1.00 0.00 H new ATOM 0 H2 SER A 1 22.836 21.037 -9.974 1.00 0.00 H new ATOM 0 H3 SER A 1 22.281 20.208 -11.348 1.00 0.00 H new ATOM 0 HA SER A 1 22.212 19.384 -8.530 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.784 17.479 -9.173 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.973 18.985 -9.554 1.00 0.00 H new ATOM 0 HG SER A 1 19.835 18.177 -11.522 1.00 0.00 H new ATOM 14 N LYS A 2 23.866 17.988 -11.042 1.00 0.00 N ATOM 15 CA LYS A 2 25.107 17.215 -11.350 1.00 0.00 C ATOM 16 C LYS A 2 25.756 17.867 -12.609 1.00 0.00 C ATOM 17 O LYS A 2 25.398 17.520 -13.742 1.00 0.00 O ATOM 18 CB LYS A 2 24.907 15.663 -11.426 1.00 0.00 C ATOM 19 CG LYS A 2 23.962 15.037 -12.493 1.00 0.00 C ATOM 20 CD LYS A 2 23.868 13.494 -12.436 1.00 0.00 C ATOM 21 CE LYS A 2 22.943 12.838 -13.483 1.00 0.00 C ATOM 22 NZ LYS A 2 21.506 12.904 -13.141 1.00 0.00 N ATOM 0 H LYS A 2 23.378 18.308 -11.879 1.00 0.00 H new ATOM 0 HA LYS A 2 25.804 17.286 -10.515 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.892 15.219 -11.569 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.549 15.337 -10.449 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.963 15.455 -12.366 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.307 15.332 -13.484 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.870 13.083 -12.556 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.523 13.206 -11.443 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.099 13.324 -14.446 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.230 11.793 -13.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 20.950 12.444 -13.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.341 12.416 -12.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 21.215 13.899 -13.055 1.00 0.00 H new ATOM 36 N TYR A 3 26.670 18.828 -12.372 1.00 0.00 N ATOM 37 CA TYR A 3 27.347 19.624 -13.435 1.00 0.00 C ATOM 38 C TYR A 3 28.634 18.897 -13.962 1.00 0.00 C ATOM 39 O TYR A 3 29.307 18.200 -13.193 1.00 0.00 O ATOM 40 CB TYR A 3 27.584 21.076 -12.901 1.00 0.00 C ATOM 41 CG TYR A 3 28.688 21.272 -11.838 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.014 21.402 -12.229 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.384 21.202 -10.489 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.013 21.478 -11.285 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.390 21.254 -9.549 1.00 0.00 C ATOM 46 CZ TYR A 3 30.705 21.402 -9.943 1.00 0.00 C ATOM 47 OH TYR A 3 31.702 21.454 -9.004 1.00 0.00 O ATOM 0 H TYR A 3 26.968 19.082 -11.430 1.00 0.00 H new ATOM 0 HA TYR A 3 26.712 19.709 -14.317 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.820 21.714 -13.753 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.645 21.438 -12.482 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.263 21.444 -13.279 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.356 21.106 -10.173 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.040 21.597 -11.596 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.149 21.179 -8.499 1.00 0.00 H new ATOM 0 HH TYR A 3 31.311 21.388 -8.108 1.00 0.00 H new ATOM 57 N GLU A 4 28.981 19.131 -15.248 1.00 0.00 N ATOM 58 CA GLU A 4 30.273 18.718 -15.867 1.00 0.00 C ATOM 59 C GLU A 4 30.787 20.007 -16.574 1.00 0.00 C ATOM 60 O GLU A 4 30.120 20.475 -17.508 1.00 0.00 O ATOM 61 CB GLU A 4 30.004 17.511 -16.815 1.00 0.00 C ATOM 62 CG GLU A 4 31.199 16.887 -17.572 1.00 0.00 C ATOM 63 CD GLU A 4 30.769 15.780 -18.533 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.839 15.889 -19.756 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.302 14.669 -17.878 1.00 0.00 O ATOM 0 H GLU A 4 28.366 19.619 -15.899 1.00 0.00 H new ATOM 0 HA GLU A 4 31.034 18.364 -15.172 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.538 16.723 -16.224 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.271 17.829 -17.557 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.719 17.666 -18.130 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.910 16.482 -16.852 1.00 0.00 H new ATOM 73 N TYR A 5 31.967 20.535 -16.156 1.00 0.00 N ATOM 74 CA TYR A 5 32.628 21.678 -16.864 1.00 0.00 C ATOM 75 C TYR A 5 34.115 21.402 -17.163 1.00 0.00 C ATOM 76 O TYR A 5 34.919 21.323 -16.231 1.00 0.00 O ATOM 77 CB TYR A 5 32.397 23.035 -16.178 1.00 0.00 C ATOM 78 CG TYR A 5 33.013 23.422 -14.814 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.347 23.806 -14.737 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.206 23.589 -13.692 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.867 24.296 -13.555 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.730 24.082 -12.515 1.00 0.00 C ATOM 83 CZ TYR A 5 34.062 24.431 -12.444 1.00 0.00 C ATOM 84 OH TYR A 5 34.579 24.933 -11.279 1.00 0.00 O ATOM 0 H TYR A 5 32.480 20.196 -15.342 1.00 0.00 H new ATOM 0 HA TYR A 5 32.130 21.758 -17.830 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.722 23.796 -16.888 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.318 23.142 -16.068 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.981 23.721 -15.607 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.159 23.330 -13.744 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.909 24.575 -13.501 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.096 24.195 -11.648 1.00 0.00 H new ATOM 0 HH TYR A 5 33.877 24.963 -10.596 1.00 0.00 H new ATOM 94 N THR A 6 34.454 21.278 -18.466 1.00 0.00 N ATOM 95 CA THR A 6 35.795 20.860 -18.939 1.00 0.00 C ATOM 96 C THR A 6 36.552 22.167 -19.301 1.00 0.00 C ATOM 97 O THR A 6 36.361 22.724 -20.390 1.00 0.00 O ATOM 98 CB THR A 6 35.616 19.839 -20.113 1.00 0.00 C ATOM 99 OG1 THR A 6 34.595 18.886 -19.831 1.00 0.00 O ATOM 100 CG2 THR A 6 36.862 19.012 -20.459 1.00 0.00 C ATOM 0 H THR A 6 33.800 21.467 -19.226 1.00 0.00 H new ATOM 0 HA THR A 6 36.391 20.331 -18.195 1.00 0.00 H new ATOM 0 HB THR A 6 35.372 20.487 -20.955 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.509 18.266 -20.585 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.633 18.337 -21.283 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.672 19.680 -20.751 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.167 18.431 -19.588 1.00 0.00 H new ATOM 108 N VAL A 7 37.388 22.635 -18.349 1.00 0.00 N ATOM 109 CA VAL A 7 38.238 23.860 -18.524 1.00 0.00 C ATOM 110 C VAL A 7 39.674 23.279 -18.838 1.00 0.00 C ATOM 111 O VAL A 7 40.210 22.738 -17.861 1.00 0.00 O ATOM 112 CB VAL A 7 38.083 24.892 -17.327 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.150 26.028 -17.252 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.677 25.575 -17.260 1.00 0.00 C ATOM 0 H VAL A 7 37.501 22.187 -17.440 1.00 0.00 H new ATOM 0 HA VAL A 7 37.939 24.512 -19.345 1.00 0.00 H new ATOM 0 HB VAL A 7 38.234 24.230 -16.474 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.940 26.668 -16.395 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.142 25.589 -17.143 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.115 26.621 -18.166 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.648 26.266 -16.417 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.494 26.123 -18.185 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.908 24.813 -17.131 1.00 0.00 H new HETATM 124 N DPR A 8 40.339 23.304 -20.068 1.00 0.00 N HETATM 125 CA DPR A 8 41.625 22.590 -20.299 1.00 0.00 C HETATM 126 CB DPR A 8 42.186 23.244 -21.572 1.00 0.00 C HETATM 127 CG DPR A 8 40.962 23.655 -22.373 1.00 0.00 C HETATM 128 CD DPR A 8 39.953 24.059 -21.297 1.00 0.00 C HETATM 129 C DPR A 8 41.422 21.044 -20.358 1.00 0.00 C HETATM 130 O DPR A 8 40.317 20.553 -20.631 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.183 24.482 -23.048 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.589 22.835 -22.986 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.936 23.813 -21.603 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.981 25.134 -21.120 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.809 24.106 -21.332 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.809 22.547 -22.132 1.00 0.00 H new HETATM 0 HA DPR A 8 42.344 22.688 -19.486 1.00 0.00 H new ATOM 138 N SER A 9 42.501 20.331 -20.016 1.00 0.00 N ATOM 139 CA SER A 9 42.441 18.875 -19.702 1.00 0.00 C ATOM 140 C SER A 9 42.039 18.614 -18.199 1.00 0.00 C ATOM 141 O SER A 9 42.671 17.795 -17.515 1.00 0.00 O ATOM 142 CB SER A 9 43.796 18.267 -20.118 1.00 0.00 C ATOM 143 OG SER A 9 43.996 18.376 -21.522 1.00 0.00 O ATOM 0 H SER A 9 43.437 20.730 -19.946 1.00 0.00 H new ATOM 0 HA SER A 9 41.650 18.378 -20.264 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.604 18.776 -19.592 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.834 17.219 -19.822 1.00 0.00 H new ATOM 0 HG SER A 9 44.862 17.985 -21.760 1.00 0.00 H new ATOM 149 N TYR A 10 40.964 19.289 -17.680 1.00 0.00 N ATOM 150 CA TYR A 10 40.527 19.179 -16.263 1.00 0.00 C ATOM 151 C TYR A 10 38.980 19.268 -16.318 1.00 0.00 C ATOM 152 O TYR A 10 38.402 20.356 -16.433 1.00 0.00 O ATOM 153 CB TYR A 10 41.192 20.258 -15.336 1.00 0.00 C ATOM 154 CG TYR A 10 41.785 19.702 -14.023 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.104 19.258 -13.981 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.007 19.607 -12.876 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.628 18.731 -12.819 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.538 19.078 -11.716 1.00 0.00 C ATOM 159 CZ TYR A 10 42.847 18.641 -11.686 1.00 0.00 C ATOM 160 OH TYR A 10 43.367 18.113 -10.534 1.00 0.00 O ATOM 0 H TYR A 10 40.385 19.919 -18.235 1.00 0.00 H new ATOM 0 HA TYR A 10 40.848 18.242 -15.807 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.984 20.758 -15.893 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.448 21.015 -15.091 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.721 19.327 -14.865 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.982 19.948 -12.891 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.652 18.388 -12.796 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.927 19.006 -10.829 1.00 0.00 H new ATOM 0 HH TYR A 10 42.684 18.124 -9.831 1.00 0.00 H new ATOM 170 N THR A 11 38.355 18.079 -16.257 1.00 0.00 N ATOM 171 CA THR A 11 36.882 17.881 -16.360 1.00 0.00 C ATOM 172 C THR A 11 36.337 17.996 -14.907 1.00 0.00 C ATOM 173 O THR A 11 36.581 17.080 -14.110 1.00 0.00 O ATOM 174 CB THR A 11 36.591 16.519 -17.073 1.00 0.00 C ATOM 175 OG1 THR A 11 37.385 16.382 -18.248 1.00 0.00 O ATOM 176 CG2 THR A 11 35.138 16.293 -17.531 1.00 0.00 C ATOM 0 H THR A 11 38.863 17.204 -16.132 1.00 0.00 H new ATOM 0 HA THR A 11 36.375 18.625 -16.974 1.00 0.00 H new ATOM 0 HB THR A 11 36.824 15.789 -16.298 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.189 15.523 -18.677 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.055 15.318 -18.011 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.474 16.330 -16.667 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.855 17.071 -18.239 1.00 0.00 H new ATOM 184 N PHE A 12 35.667 19.130 -14.570 1.00 0.00 N ATOM 185 CA PHE A 12 35.224 19.403 -13.171 1.00 0.00 C ATOM 186 C PHE A 12 33.776 18.855 -13.018 1.00 0.00 C ATOM 187 O PHE A 12 32.790 19.543 -13.321 1.00 0.00 O ATOM 188 CB PHE A 12 35.328 20.904 -12.817 1.00 0.00 C ATOM 189 CG PHE A 12 36.752 21.494 -12.744 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.467 21.475 -11.552 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.334 22.058 -13.873 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.732 22.024 -11.490 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.599 22.607 -13.803 1.00 0.00 C ATOM 194 CZ PHE A 12 39.298 22.591 -12.613 1.00 0.00 C ATOM 0 H PHE A 12 35.423 19.863 -15.236 1.00 0.00 H new ATOM 0 HA PHE A 12 35.881 18.897 -12.464 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.761 21.470 -13.557 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.843 21.062 -11.854 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.031 21.029 -10.671 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.795 22.067 -14.809 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.280 22.010 -10.560 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.043 23.050 -14.682 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.287 23.022 -12.561 1.00 0.00 H new ATOM 204 N ARG A 13 33.686 17.580 -12.586 1.00 0.00 N ATOM 205 CA ARG A 13 32.393 16.871 -12.375 1.00 0.00 C ATOM 206 C ARG A 13 32.146 16.850 -10.842 1.00 0.00 C ATOM 207 O ARG A 13 33.035 16.450 -10.076 1.00 0.00 O ATOM 208 CB ARG A 13 32.407 15.401 -12.886 1.00 0.00 C ATOM 209 CG ARG A 13 32.441 15.207 -14.418 1.00 0.00 C ATOM 210 CD ARG A 13 32.430 13.745 -14.882 1.00 0.00 C ATOM 211 NE ARG A 13 32.573 13.665 -16.358 1.00 0.00 N ATOM 212 CZ ARG A 13 32.818 12.544 -17.084 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.975 11.304 -16.596 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.911 12.687 -18.393 1.00 0.00 N ATOM 0 H ARG A 13 34.503 17.008 -12.372 1.00 0.00 H new ATOM 0 HA ARG A 13 31.616 17.392 -12.934 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.275 14.899 -12.459 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.523 14.896 -12.497 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.583 15.718 -14.854 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.334 15.692 -14.812 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.242 13.199 -14.402 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.500 13.267 -14.575 1.00 0.00 H new ATOM 0 HE ARG A 13 32.478 14.538 -16.877 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.913 11.140 -15.591 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.157 10.526 -17.230 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.800 13.609 -18.814 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.094 11.875 -18.983 1.00 0.00 H new ATOM 228 N GLY A 14 30.928 17.244 -10.439 1.00 0.00 N ATOM 229 CA GLY A 14 30.523 17.274 -9.016 1.00 0.00 C ATOM 230 C GLY A 14 29.052 17.766 -8.768 1.00 0.00 C ATOM 231 O GLY A 14 28.553 18.409 -9.699 1.00 0.00 O ATOM 0 H GLY A 14 30.197 17.550 -11.082 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.633 16.273 -8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.207 17.924 -8.470 1.00 0.00 H new ATOM 235 N PRO A 15 28.305 17.573 -7.612 1.00 0.00 N ATOM 236 CA PRO A 15 26.930 18.121 -7.459 1.00 0.00 C ATOM 237 C PRO A 15 26.908 19.612 -7.002 1.00 0.00 C ATOM 238 O PRO A 15 27.795 20.047 -6.257 1.00 0.00 O ATOM 239 CB PRO A 15 26.291 17.140 -6.462 1.00 0.00 C ATOM 240 CG PRO A 15 27.423 16.647 -5.565 1.00 0.00 C ATOM 241 CD PRO A 15 28.640 16.653 -6.487 1.00 0.00 C ATOM 0 HA PRO A 15 26.377 18.177 -8.397 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.515 17.632 -5.875 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.817 16.308 -6.984 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.568 17.302 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.220 15.650 -5.175 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.529 16.994 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.854 15.650 -6.855 1.00 0.00 H new ATOM 249 N GLY A 16 25.862 20.341 -7.448 1.00 0.00 N ATOM 250 CA GLY A 16 25.595 21.743 -7.044 1.00 0.00 C ATOM 251 C GLY A 16 26.425 22.734 -7.874 1.00 0.00 C ATOM 252 O GLY A 16 27.628 22.835 -7.622 1.00 0.00 O ATOM 0 H GLY A 16 25.173 19.972 -8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.534 21.963 -7.166 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.827 21.869 -5.986 1.00 0.00 H new ATOM 256 N CYS A 17 25.780 23.446 -8.824 1.00 0.00 N ATOM 257 CA CYS A 17 26.466 24.263 -9.864 1.00 0.00 C ATOM 258 C CYS A 17 27.075 25.593 -9.247 1.00 0.00 C ATOM 259 O CYS A 17 26.229 26.424 -8.886 1.00 0.00 O ATOM 260 CB CYS A 17 25.493 24.525 -11.033 1.00 0.00 C ATOM 261 SG CYS A 17 24.662 23.009 -11.582 1.00 0.00 S ATOM 0 H CYS A 17 24.763 23.474 -8.896 1.00 0.00 H new ATOM 0 HA CYS A 17 27.318 23.710 -10.260 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.746 25.256 -10.725 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.040 24.961 -11.869 1.00 0.00 H new ATOM 266 N PRO A 18 28.425 25.866 -9.038 1.00 0.00 N ATOM 267 CA PRO A 18 28.898 27.042 -8.253 1.00 0.00 C ATOM 268 C PRO A 18 29.094 28.334 -9.116 1.00 0.00 C ATOM 269 O PRO A 18 28.292 29.261 -8.963 1.00 0.00 O ATOM 270 CB PRO A 18 30.079 26.438 -7.458 1.00 0.00 C ATOM 271 CG PRO A 18 30.725 25.432 -8.410 1.00 0.00 C ATOM 272 CD PRO A 18 29.566 24.935 -9.273 1.00 0.00 C ATOM 0 HA PRO A 18 28.188 27.482 -7.553 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.788 27.209 -7.159 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.733 25.952 -6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.501 25.899 -9.016 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.195 24.613 -7.865 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.845 24.924 -10.327 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.294 23.914 -9.005 1.00 0.00 H new ATOM 280 N THR A 19 30.115 28.371 -10.002 1.00 0.00 N ATOM 281 CA THR A 19 30.424 29.503 -10.909 1.00 0.00 C ATOM 282 C THR A 19 29.750 29.202 -12.276 1.00 0.00 C ATOM 283 O THR A 19 29.776 28.061 -12.760 1.00 0.00 O ATOM 284 CB THR A 19 31.963 29.677 -11.087 1.00 0.00 C ATOM 285 OG1 THR A 19 32.585 28.435 -11.400 1.00 0.00 O ATOM 286 CG2 THR A 19 32.727 30.342 -9.926 1.00 0.00 C ATOM 0 H THR A 19 30.766 27.593 -10.110 1.00 0.00 H new ATOM 0 HA THR A 19 30.044 30.434 -10.488 1.00 0.00 H new ATOM 0 HB THR A 19 32.033 30.383 -11.915 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.550 28.570 -11.509 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.786 30.403 -10.175 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.335 31.345 -9.760 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.601 29.749 -9.020 1.00 0.00 H new ATOM 294 N VAL A 20 29.181 30.258 -12.888 1.00 0.00 N ATOM 295 CA VAL A 20 28.495 30.175 -14.233 1.00 0.00 C ATOM 296 C VAL A 20 28.981 31.427 -15.076 1.00 0.00 C ATOM 297 O VAL A 20 28.208 32.277 -15.539 1.00 0.00 O ATOM 298 CB VAL A 20 26.935 30.038 -14.091 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.148 29.900 -15.433 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.381 28.949 -13.114 1.00 0.00 C ATOM 0 H VAL A 20 29.173 31.195 -12.485 1.00 0.00 H new ATOM 0 HA VAL A 20 28.773 29.268 -14.770 1.00 0.00 H new ATOM 0 HB VAL A 20 26.748 31.011 -13.637 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.082 29.812 -15.222 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.324 30.781 -16.050 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.488 29.011 -15.964 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.291 28.974 -13.122 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.724 27.965 -13.434 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.741 29.149 -12.105 1.00 0.00 H new ATOM 310 N LYS A 21 30.285 31.392 -15.322 1.00 0.00 N ATOM 311 CA LYS A 21 31.075 32.462 -15.999 1.00 0.00 C ATOM 312 C LYS A 21 30.801 32.545 -17.553 1.00 0.00 C ATOM 313 O LYS A 21 30.406 31.499 -18.087 1.00 0.00 O ATOM 314 CB LYS A 21 32.605 32.321 -15.707 1.00 0.00 C ATOM 315 CG LYS A 21 33.153 32.542 -14.266 1.00 0.00 C ATOM 316 CD LYS A 21 33.241 34.007 -13.766 1.00 0.00 C ATOM 317 CE LYS A 21 33.831 34.213 -12.355 1.00 0.00 C ATOM 318 NZ LYS A 21 32.878 33.928 -11.261 1.00 0.00 N ATOM 0 H LYS A 21 30.861 30.595 -15.052 1.00 0.00 H new ATOM 0 HA LYS A 21 30.731 33.404 -15.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.901 31.318 -16.015 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.124 33.022 -16.361 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.522 31.985 -13.574 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.150 32.104 -14.211 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.843 34.575 -14.475 1.00 0.00 H new ATOM 0 HD3 LYS A 21 32.239 34.436 -13.784 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.704 33.571 -12.240 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.178 35.242 -12.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 33.343 34.088 -10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 32.054 34.557 -11.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 32.565 32.938 -11.322 1.00 0.00 H new ATOM 332 N PRO A 22 30.985 33.678 -18.339 1.00 0.00 N ATOM 333 CA PRO A 22 30.459 33.790 -19.728 1.00 0.00 C ATOM 334 C PRO A 22 31.325 32.999 -20.747 1.00 0.00 C ATOM 335 O PRO A 22 32.369 33.479 -21.207 1.00 0.00 O ATOM 336 CB PRO A 22 30.346 35.310 -19.972 1.00 0.00 C ATOM 337 CG PRO A 22 30.461 35.921 -18.574 1.00 0.00 C ATOM 338 CD PRO A 22 31.453 35.013 -17.881 1.00 0.00 C ATOM 0 HA PRO A 22 29.484 33.324 -19.866 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.138 35.668 -20.630 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.398 35.569 -20.444 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.816 36.951 -18.613 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.500 35.934 -18.060 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.480 35.216 -18.185 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.416 35.113 -16.796 1.00 0.00 H new HETATM 346 N DAL A 23 30.863 31.764 -21.047 1.00 0.00 N HETATM 347 CA DAL A 23 31.517 30.827 -22.011 1.00 0.00 C HETATM 348 CB DAL A 23 30.707 30.824 -23.318 1.00 0.00 C HETATM 349 C DAL A 23 31.739 29.355 -21.565 1.00 0.00 C HETATM 350 O DAL A 23 32.644 28.740 -22.138 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.688 30.495 -23.114 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.686 31.831 -23.735 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.172 30.145 -24.032 1.00 0.00 H new HETATM 0 HA DAL A 23 32.527 31.224 -22.112 1.00 0.00 H new ATOM 356 N ILE A 24 30.939 28.777 -20.632 1.00 0.00 N ATOM 357 CA ILE A 24 30.963 27.329 -20.276 1.00 0.00 C ATOM 358 C ILE A 24 29.772 26.723 -21.106 1.00 0.00 C ATOM 359 O ILE A 24 28.671 27.280 -21.218 1.00 0.00 O ATOM 360 CB ILE A 24 30.877 27.000 -18.719 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.864 27.811 -17.782 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.012 25.457 -18.437 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.466 27.900 -16.299 1.00 0.00 C ATOM 0 H ILE A 24 30.250 29.307 -20.098 1.00 0.00 H new ATOM 0 HA ILE A 24 31.928 26.886 -20.522 1.00 0.00 H new ATOM 0 HB ILE A 24 29.878 27.343 -18.449 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.851 27.354 -17.846 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.956 28.824 -18.174 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.948 25.276 -17.364 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.208 24.923 -18.943 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.973 25.102 -18.808 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.214 28.477 -15.756 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.496 28.389 -16.211 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.406 26.897 -15.878 1.00 0.00 H new ATOM 375 N SER A 25 30.070 25.514 -21.599 1.00 0.00 N ATOM 376 CA SER A 25 29.068 24.560 -22.130 1.00 0.00 C ATOM 377 C SER A 25 28.695 23.639 -20.916 1.00 0.00 C ATOM 378 O SER A 25 29.215 22.526 -20.758 1.00 0.00 O ATOM 379 CB SER A 25 29.761 23.873 -23.319 1.00 0.00 C ATOM 380 OG SER A 25 28.880 22.930 -23.911 1.00 0.00 O ATOM 0 H SER A 25 31.025 25.159 -21.644 1.00 0.00 H new ATOM 0 HA SER A 25 28.132 24.971 -22.508 1.00 0.00 H new ATOM 0 HB2 SER A 25 30.060 24.617 -24.057 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.670 23.374 -22.983 1.00 0.00 H new ATOM 0 HG SER A 25 29.326 22.497 -24.669 1.00 0.00 H new ATOM 386 N LEU A 26 27.826 24.188 -20.027 1.00 0.00 N ATOM 387 CA LEU A 26 27.559 23.637 -18.667 1.00 0.00 C ATOM 388 C LEU A 26 26.465 22.545 -18.722 1.00 0.00 C ATOM 389 O LEU A 26 25.518 22.656 -19.513 1.00 0.00 O ATOM 390 CB LEU A 26 27.204 24.828 -17.707 1.00 0.00 C ATOM 391 CG LEU A 26 27.400 24.674 -16.144 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.880 24.646 -15.676 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.680 25.825 -15.394 1.00 0.00 C ATOM 0 H LEU A 26 27.287 25.029 -20.232 1.00 0.00 H new ATOM 0 HA LEU A 26 28.446 23.141 -18.272 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.796 25.687 -18.024 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.158 25.081 -17.879 1.00 0.00 H new ATOM 0 HG LEU A 26 26.968 23.702 -15.904 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.917 24.538 -14.592 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.393 23.805 -16.142 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.371 25.576 -15.965 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.824 25.705 -14.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.095 26.782 -15.711 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.615 25.798 -15.623 1.00 0.00 H new ATOM 405 N ARG A 27 26.631 21.492 -17.897 1.00 0.00 N ATOM 406 CA ARG A 27 25.652 20.350 -17.821 1.00 0.00 C ATOM 407 C ARG A 27 24.980 20.255 -16.410 1.00 0.00 C ATOM 408 O ARG A 27 24.841 19.179 -15.811 1.00 0.00 O ATOM 409 CB ARG A 27 26.324 19.025 -18.312 1.00 0.00 C ATOM 410 CG ARG A 27 26.510 18.867 -19.843 1.00 0.00 C ATOM 411 CD ARG A 27 27.191 17.557 -20.261 1.00 0.00 C ATOM 412 NE ARG A 27 27.324 17.499 -21.739 1.00 0.00 N ATOM 413 CZ ARG A 27 27.751 16.436 -22.468 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.130 15.245 -21.983 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.798 16.590 -23.778 1.00 0.00 N ATOM 0 H ARG A 27 27.428 21.394 -17.268 1.00 0.00 H new ATOM 0 HA ARG A 27 24.824 20.540 -18.504 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.303 18.944 -17.840 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.727 18.187 -17.953 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.534 18.926 -20.324 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.100 19.705 -20.215 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.175 17.485 -19.797 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.609 16.706 -19.907 1.00 0.00 H new ATOM 0 HE ARG A 27 27.070 18.340 -22.257 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.113 15.075 -20.977 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.436 14.509 -22.620 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.521 17.477 -24.197 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.112 15.822 -24.371 1.00 0.00 H new ATOM 429 N CYS A 28 24.436 21.412 -15.975 1.00 0.00 N ATOM 430 CA CYS A 28 23.816 21.620 -14.646 1.00 0.00 C ATOM 431 C CYS A 28 22.564 20.740 -14.308 1.00 0.00 C ATOM 432 O CYS A 28 22.572 20.161 -13.217 1.00 0.00 O ATOM 433 CB CYS A 28 23.574 23.133 -14.441 1.00 0.00 C ATOM 434 SG CYS A 28 23.101 23.448 -12.737 1.00 0.00 S ATOM 0 H CYS A 28 24.415 22.251 -16.554 1.00 0.00 H new ATOM 0 HA CYS A 28 24.533 21.250 -13.913 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.477 23.692 -14.687 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.791 23.480 -15.115 1.00 0.00 H new ATOM 439 N GLU A 29 21.539 20.637 -15.197 1.00 0.00 N ATOM 440 CA GLU A 29 20.317 19.824 -14.967 1.00 0.00 C ATOM 441 C GLU A 29 20.105 19.009 -16.253 1.00 0.00 C ATOM 442 O GLU A 29 19.851 19.603 -17.325 1.00 0.00 O ATOM 443 CB GLU A 29 19.125 20.753 -14.586 1.00 0.00 C ATOM 444 CG GLU A 29 17.838 20.102 -14.020 1.00 0.00 C ATOM 445 CD GLU A 29 17.931 19.659 -12.559 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.275 18.530 -12.213 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.588 20.667 -11.696 1.00 0.00 O ATOM 448 OXT GLU A 29 20.195 17.764 -16.186 1.00 0.00 O ATOM 0 H GLU A 29 21.539 21.118 -16.096 1.00 0.00 H new ATOM 0 HA GLU A 29 20.407 19.135 -14.127 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.486 21.471 -13.850 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.848 21.320 -15.475 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.016 20.811 -14.118 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.587 19.236 -14.632 1.00 0.00 H new TER 456 GLU A 29