USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 13.616 -10.185 -11.331 1.00 0.00 N HETATM 2 CA ABA A 1 13.733 -9.010 -10.421 1.00 0.00 C HETATM 3 C ABA A 1 15.026 -8.268 -10.721 1.00 0.00 C HETATM 4 O ABA A 1 15.071 -7.038 -10.694 1.00 0.00 O HETATM 5 CB ABA A 1 13.737 -9.486 -8.964 1.00 0.00 C HETATM 6 CG ABA A 1 12.695 -8.672 -8.189 1.00 0.00 C HETATM 0 HN2 ABA A 1 12.804 -10.800 -11.269 1.00 0.00 H new HETATM 0 HG3 ABA A 1 11.710 -8.827 -8.630 1.00 0.00 H new HETATM 0 HG2 ABA A 1 12.951 -7.614 -8.237 1.00 0.00 H new HETATM 0 HG1 ABA A 1 12.681 -8.995 -7.148 1.00 0.00 H new HETATM 0 HB2 ABA A 1 13.504 -10.549 -8.911 1.00 0.00 H new HETATM 0 HA ABA A 1 12.886 -8.342 -10.577 1.00 0.00 H new HETATM 0 H ABA A 1 14.348 -10.374 -12.016 1.00 0.00 H new HETATM 15 N DBU A 2 16.084 -9.029 -10.982 1.00 0.00 N HETATM 16 CA DBU A 2 17.348 -8.477 -11.258 1.00 0.00 C HETATM 17 CB DBU A 2 18.283 -8.870 -12.222 1.00 0.00 C HETATM 18 CG DBU A 2 18.073 -10.017 -13.179 1.00 0.00 C HETATM 19 C DBU A 2 17.624 -7.320 -10.328 1.00 0.00 C HETATM 20 O DBU A 2 17.632 -7.489 -9.107 1.00 0.00 O HETATM 0 HG3 DBU A 2 17.931 -10.939 -12.616 1.00 0.00 H new HETATM 0 HG2 DBU A 2 17.190 -9.825 -13.789 1.00 0.00 H new HETATM 0 HG1 DBU A 2 18.945 -10.116 -13.825 1.00 0.00 H new HETATM 0 HB DBU A 2 19.219 -8.314 -12.285 1.00 0.00 H new HETATM 0 H DBU A 2 15.746 -9.825 -11.523 1.00 0.00 H new ATOM 26 N PRO A 3 17.847 -6.149 -10.857 1.00 0.00 N ATOM 27 CA PRO A 3 18.130 -4.932 -10.047 1.00 0.00 C ATOM 28 C PRO A 3 17.008 -4.625 -9.059 1.00 0.00 C ATOM 29 O PRO A 3 17.253 -4.115 -7.967 1.00 0.00 O ATOM 30 CB PRO A 3 18.247 -3.829 -11.102 1.00 0.00 C ATOM 31 CG PRO A 3 18.605 -4.530 -12.355 1.00 0.00 C ATOM 32 CD PRO A 3 17.859 -5.842 -12.292 1.00 0.00 C ATOM 0 HA PRO A 3 19.023 -5.042 -9.431 1.00 0.00 H new ATOM 0 HB2 PRO A 3 17.309 -3.285 -11.209 1.00 0.00 H new ATOM 0 HB3 PRO A 3 19.009 -3.100 -10.827 1.00 0.00 H new ATOM 0 HG2 PRO A 3 18.312 -3.950 -13.230 1.00 0.00 H new ATOM 0 HG3 PRO A 3 19.681 -4.690 -12.425 1.00 0.00 H new ATOM 0 HD2 PRO A 3 16.850 -5.752 -12.693 1.00 0.00 H new ATOM 0 HD3 PRO A 3 18.362 -6.620 -12.867 1.00 0.00 H new ATOM 40 N VAL A 4 15.778 -4.930 -9.459 1.00 0.00 N ATOM 41 CA VAL A 4 14.620 -4.669 -8.609 1.00 0.00 C ATOM 42 C VAL A 4 14.710 -5.454 -7.303 1.00 0.00 C ATOM 43 O VAL A 4 14.499 -4.902 -6.222 1.00 0.00 O ATOM 44 CB VAL A 4 13.337 -5.061 -9.344 1.00 0.00 C ATOM 45 CG1 VAL A 4 12.150 -4.960 -8.385 1.00 0.00 C ATOM 46 CG2 VAL A 4 13.115 -4.119 -10.531 1.00 0.00 C ATOM 0 H VAL A 4 15.557 -5.355 -10.359 1.00 0.00 H new ATOM 0 HA VAL A 4 14.605 -3.604 -8.377 1.00 0.00 H new ATOM 0 HB VAL A 4 13.427 -6.085 -9.707 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.235 -5.239 -8.908 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.306 -5.633 -7.541 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.062 -3.936 -8.021 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.200 -4.401 -11.053 1.00 0.00 H new ATOM 0 HG22 VAL A 4 13.026 -3.094 -10.171 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.960 -4.191 -11.216 1.00 0.00 H new ATOM 56 N CYS A 5 15.023 -6.740 -7.403 1.00 0.00 N ATOM 57 CA CYS A 5 15.131 -7.575 -6.207 1.00 0.00 C ATOM 58 C CYS A 5 16.470 -7.362 -5.525 1.00 0.00 C ATOM 59 O CYS A 5 16.541 -7.076 -4.329 1.00 0.00 O ATOM 60 CB CYS A 5 14.996 -9.054 -6.563 1.00 0.00 C ATOM 61 SG CYS A 5 15.423 -9.323 -8.298 1.00 0.00 S ATOM 0 H CYS A 5 15.204 -7.224 -8.283 1.00 0.00 H new ATOM 0 HA CYS A 5 14.324 -7.287 -5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 5 15.648 -9.650 -5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.975 -9.388 -6.377 1.00 0.00 H new ATOM 66 N ALA A 6 17.527 -7.517 -6.299 1.00 0.00 N ATOM 67 CA ALA A 6 18.879 -7.357 -5.775 1.00 0.00 C ATOM 68 C ALA A 6 19.012 -6.031 -5.035 1.00 0.00 C ATOM 69 O ALA A 6 19.547 -5.980 -3.927 1.00 0.00 O ATOM 70 CB ALA A 6 19.891 -7.411 -6.921 1.00 0.00 C ATOM 0 H ALA A 6 17.481 -7.753 -7.290 1.00 0.00 H new ATOM 0 HA ALA A 6 19.079 -8.170 -5.077 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.898 -7.291 -6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.814 -8.372 -7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.683 -6.609 -7.629 1.00 0.00 H new ATOM 76 N VAL A 7 18.520 -4.962 -5.648 1.00 0.00 N ATOM 77 CA VAL A 7 18.586 -3.649 -5.031 1.00 0.00 C ATOM 78 C VAL A 7 17.763 -3.621 -3.747 1.00 0.00 C ATOM 79 O VAL A 7 18.212 -3.108 -2.722 1.00 0.00 O ATOM 80 CB VAL A 7 18.059 -2.597 -6.001 1.00 0.00 C ATOM 81 CG1 VAL A 7 17.961 -1.256 -5.284 1.00 0.00 C ATOM 82 CG2 VAL A 7 19.014 -2.475 -7.190 1.00 0.00 C ATOM 0 H VAL A 7 18.074 -4.980 -6.565 1.00 0.00 H new ATOM 0 HA VAL A 7 19.625 -3.430 -4.786 1.00 0.00 H new ATOM 0 HB VAL A 7 17.073 -2.891 -6.360 1.00 0.00 H new ATOM 0 HG11 VAL A 7 17.585 -0.501 -5.974 1.00 0.00 H new ATOM 0 HG12 VAL A 7 17.280 -1.345 -4.437 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.948 -0.961 -4.927 1.00 0.00 H new ATOM 0 HG21 VAL A 7 18.637 -1.723 -7.883 1.00 0.00 H new ATOM 0 HG22 VAL A 7 20.001 -2.179 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 7 19.085 -3.436 -7.700 1.00 0.00 H new ATOM 92 N ALA A 8 16.554 -4.176 -3.811 1.00 0.00 N ATOM 93 CA ALA A 8 15.678 -4.204 -2.645 1.00 0.00 C ATOM 94 C ALA A 8 16.299 -5.033 -1.524 1.00 0.00 C ATOM 95 O ALA A 8 16.198 -4.680 -0.350 1.00 0.00 O ATOM 96 CB ALA A 8 14.321 -4.798 -3.026 1.00 0.00 C ATOM 0 H ALA A 8 16.163 -4.607 -4.649 1.00 0.00 H new ATOM 0 HA ALA A 8 15.543 -3.181 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.673 -4.815 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.863 -4.188 -3.805 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.459 -5.814 -3.395 1.00 0.00 H new ATOM 102 N ALA A 9 16.941 -6.135 -1.895 1.00 0.00 N ATOM 103 CA ALA A 9 17.575 -7.005 -0.912 1.00 0.00 C ATOM 104 C ALA A 9 18.710 -6.274 -0.203 1.00 0.00 C ATOM 105 O ALA A 9 18.909 -6.433 1.002 1.00 0.00 O ATOM 106 CB ALA A 9 18.123 -8.257 -1.597 1.00 0.00 C ATOM 0 H ALA A 9 17.036 -6.445 -2.862 1.00 0.00 H new ATOM 0 HA ALA A 9 16.826 -7.293 -0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.595 -8.901 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.306 -8.796 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.859 -7.969 -2.347 1.00 0.00 H new HETATM 112 N DBU A 10 19.451 -5.470 -0.958 1.00 0.00 N HETATM 113 CA DBU A 10 20.528 -4.741 -0.412 1.00 0.00 C HETATM 114 CB DBU A 10 21.873 -4.746 -0.798 1.00 0.00 C HETATM 115 CG DBU A 10 22.447 -5.571 -1.923 1.00 0.00 C HETATM 116 C DBU A 10 20.054 -3.876 0.731 1.00 0.00 C HETATM 117 O DBU A 10 20.564 -3.950 1.849 1.00 0.00 O HETATM 0 HG3 DBU A 10 22.280 -6.629 -1.720 1.00 0.00 H new HETATM 0 HG2 DBU A 10 21.959 -5.300 -2.859 1.00 0.00 H new HETATM 0 HG1 DBU A 10 23.517 -5.381 -2.004 1.00 0.00 H new HETATM 0 HB DBU A 10 22.558 -4.105 -0.243 1.00 0.00 H new ATOM 123 N ALA A 11 19.060 -3.043 0.445 1.00 0.00 N ATOM 124 CA ALA A 11 18.509 -2.152 1.460 1.00 0.00 C ATOM 125 C ALA A 11 17.873 -2.954 2.590 1.00 0.00 C ATOM 126 O ALA A 11 17.995 -2.599 3.762 1.00 0.00 O ATOM 127 CB ALA A 11 17.461 -1.232 0.832 1.00 0.00 C ATOM 0 H ALA A 11 18.622 -2.966 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 11 19.321 -1.552 1.870 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.054 -0.570 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.924 -0.637 0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.657 -1.833 0.407 1.00 0.00 H new ATOM 133 N ALA A 12 17.193 -4.038 2.229 1.00 0.00 N ATOM 134 CA ALA A 12 16.543 -4.884 3.222 1.00 0.00 C ATOM 135 C ALA A 12 17.578 -5.534 4.134 1.00 0.00 C ATOM 136 O ALA A 12 17.357 -5.680 5.337 1.00 0.00 O ATOM 137 CB ALA A 12 15.719 -5.969 2.525 1.00 0.00 C ATOM 0 H ALA A 12 17.079 -4.349 1.264 1.00 0.00 H new ATOM 0 HA ALA A 12 15.884 -4.261 3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.237 -6.597 3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.959 -5.502 1.898 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.374 -6.582 1.905 1.00 0.00 H new ATOM 143 N ALA A 13 18.709 -5.921 3.553 1.00 0.00 N ATOM 144 CA ALA A 13 19.775 -6.555 4.321 1.00 0.00 C ATOM 145 C ALA A 13 20.336 -5.586 5.358 1.00 0.00 C ATOM 146 O ALA A 13 20.675 -5.983 6.475 1.00 0.00 O ATOM 147 CB ALA A 13 20.896 -7.006 3.383 1.00 0.00 C ATOM 0 H ALA A 13 18.911 -5.808 2.560 1.00 0.00 H new ATOM 0 HA ALA A 13 19.361 -7.422 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.688 -7.478 3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.501 -7.720 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.299 -6.141 2.856 1.00 0.00 H new ATOM 153 N ALA A 14 20.433 -4.316 4.981 1.00 0.00 N ATOM 154 CA ALA A 14 20.956 -3.300 5.887 1.00 0.00 C ATOM 155 C ALA A 14 20.054 -3.152 7.107 1.00 0.00 C ATOM 156 O ALA A 14 20.535 -2.919 8.213 1.00 0.00 O ATOM 157 CB ALA A 14 21.071 -1.955 5.169 1.00 0.00 C ATOM 0 H ALA A 14 20.159 -3.967 4.062 1.00 0.00 H new ATOM 0 HA ALA A 14 21.946 -3.617 6.216 1.00 0.00 H new ATOM 0 HB1 ALA A 14 21.463 -1.207 5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 14 21.745 -2.053 4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 14 20.087 -1.645 4.818 1.00 0.00 H new HETATM 162 N DHA A 15 18.746 -3.283 6.897 1.00 0.00 N HETATM 163 CA DHA A 15 17.821 -3.162 7.957 1.00 0.00 C HETATM 164 CB DHA A 15 16.466 -2.818 7.904 1.00 0.00 C HETATM 165 C DHA A 15 18.500 -3.469 9.270 1.00 0.00 C HETATM 166 O DHA A 15 18.546 -2.644 10.183 1.00 0.00 O HETATM 0 HB2 DHA A 15 15.880 -2.767 8.822 1.00 0.00 H new HETATM 0 HB1 DHA A 15 15.996 -2.601 6.945 1.00 0.00 H new HETATM 0 H DHA A 15 18.448 -3.109 5.937 1.00 0.00 H new ATOM 170 N ALA A 16 19.048 -4.677 9.363 1.00 0.00 N ATOM 171 CA ALA A 16 19.743 -5.099 10.573 1.00 0.00 C ATOM 172 C ALA A 16 21.230 -4.748 10.500 1.00 0.00 C ATOM 173 O ALA A 16 21.785 -4.167 11.434 1.00 0.00 O ATOM 174 CB ALA A 16 19.585 -6.608 10.769 1.00 0.00 C ATOM 0 H ALA A 16 19.024 -5.376 8.620 1.00 0.00 H new ATOM 0 HA ALA A 16 19.301 -4.572 11.418 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.108 -6.914 11.675 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.527 -6.854 10.859 1.00 0.00 H new ATOM 0 HB3 ALA A 16 20.008 -7.132 9.912 1.00 0.00 H new ATOM 180 N ALA A 17 21.872 -5.114 9.391 1.00 0.00 N ATOM 181 CA ALA A 17 23.300 -4.843 9.216 1.00 0.00 C ATOM 182 C ALA A 17 23.585 -3.343 9.231 1.00 0.00 C ATOM 183 O ALA A 17 24.463 -2.876 9.957 1.00 0.00 O ATOM 184 CB ALA A 17 23.781 -5.438 7.893 1.00 0.00 C ATOM 0 H ALA A 17 21.432 -5.595 8.606 1.00 0.00 H new ATOM 0 HA ALA A 17 23.835 -5.303 10.047 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.844 -5.234 7.767 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.617 -6.516 7.898 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.226 -4.990 7.069 1.00 0.00 H new ATOM 190 N CYS A 18 22.837 -2.595 8.429 1.00 0.00 N ATOM 191 CA CYS A 18 23.014 -1.153 8.359 1.00 0.00 C ATOM 192 C CYS A 18 22.695 -0.520 9.709 1.00 0.00 C ATOM 193 O CYS A 18 23.429 0.343 10.193 1.00 0.00 O ATOM 194 CB CYS A 18 22.087 -0.574 7.286 1.00 0.00 C ATOM 195 SG CYS A 18 22.619 -1.149 5.652 1.00 0.00 S ATOM 0 H CYS A 18 22.105 -2.963 7.821 1.00 0.00 H new ATOM 0 HA CYS A 18 24.050 -0.934 8.101 1.00 0.00 H new ATOM 0 HB2 CYS A 18 21.059 -0.882 7.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 22.106 0.515 7.324 1.00 0.00 H new ATOM 200 N GLY A 19 21.601 -0.968 10.316 1.00 0.00 N ATOM 201 CA GLY A 19 21.188 -0.460 11.618 1.00 0.00 C ATOM 202 C GLY A 19 22.166 -0.892 12.706 1.00 0.00 C ATOM 203 O GLY A 19 22.369 -0.184 13.692 1.00 0.00 O ATOM 0 H GLY A 19 20.985 -1.682 9.927 1.00 0.00 H new ATOM 0 HA2 GLY A 19 21.130 0.628 11.587 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.189 -0.826 11.855 1.00 0.00 H new ATOM 207 N TRP A 20 22.761 -2.067 12.520 1.00 0.00 N ATOM 208 CA TRP A 20 23.710 -2.602 13.491 1.00 0.00 C ATOM 209 C TRP A 20 24.882 -1.653 13.701 1.00 0.00 C ATOM 210 O TRP A 20 25.222 -1.306 14.833 1.00 0.00 O ATOM 211 CB TRP A 20 24.235 -3.950 12.994 1.00 0.00 C ATOM 212 CG TRP A 20 23.910 -4.996 14.000 1.00 0.00 C ATOM 213 CD1 TRP A 20 23.870 -4.782 15.326 1.00 0.00 C ATOM 214 CD2 TRP A 20 23.585 -6.402 13.798 1.00 0.00 C ATOM 215 NE1 TRP A 20 23.539 -5.968 15.961 1.00 0.00 N ATOM 216 CE2 TRP A 20 23.355 -6.988 15.064 1.00 0.00 C ATOM 217 CE3 TRP A 20 23.466 -7.218 12.660 1.00 0.00 C ATOM 218 CZ2 TRP A 20 23.024 -8.327 15.202 1.00 0.00 C ATOM 219 CZ3 TRP A 20 23.128 -8.576 12.799 1.00 0.00 C ATOM 220 CH2 TRP A 20 22.908 -9.123 14.073 1.00 0.00 C ATOM 0 H TRP A 20 22.603 -2.665 11.709 1.00 0.00 H new ATOM 0 HA TRP A 20 23.193 -2.723 14.443 1.00 0.00 H new ATOM 0 HB2 TRP A 20 23.784 -4.199 12.033 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.313 -3.900 12.837 1.00 0.00 H new ATOM 0 HD1 TRP A 20 24.064 -3.840 15.816 1.00 0.00 H new ATOM 0 HE1 TRP A 20 23.444 -6.070 16.971 1.00 0.00 H new ATOM 0 HE3 TRP A 20 23.634 -6.802 11.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 22.858 -8.747 16.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 23.037 -9.200 11.922 1.00 0.00 H new ATOM 0 HH2 TRP A 20 22.648 -10.166 14.174 1.00 0.00 H new ATOM 231 N VAL A 21 25.490 -1.241 12.604 1.00 0.00 N ATOM 232 CA VAL A 21 26.622 -0.331 12.662 1.00 0.00 C ATOM 233 C VAL A 21 26.169 1.052 13.119 1.00 0.00 C ATOM 234 O VAL A 21 26.966 1.845 13.619 1.00 0.00 O ATOM 235 CB VAL A 21 27.279 -0.231 11.289 1.00 0.00 C ATOM 236 CG1 VAL A 21 28.541 0.616 11.405 1.00 0.00 C ATOM 237 CG2 VAL A 21 27.650 -1.631 10.792 1.00 0.00 C ATOM 0 H VAL A 21 25.220 -1.521 11.661 1.00 0.00 H new ATOM 0 HA VAL A 21 27.345 -0.719 13.380 1.00 0.00 H new ATOM 0 HB VAL A 21 26.587 0.228 10.583 1.00 0.00 H new ATOM 0 HG11 VAL A 21 29.018 0.693 10.428 1.00 0.00 H new ATOM 0 HG12 VAL A 21 28.279 1.612 11.761 1.00 0.00 H new ATOM 0 HG13 VAL A 21 29.229 0.149 12.109 1.00 0.00 H new ATOM 0 HG21 VAL A 21 28.119 -1.556 9.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 28.345 -2.093 11.493 1.00 0.00 H new ATOM 0 HG23 VAL A 21 26.750 -2.241 10.718 1.00 0.00 H new ATOM 247 N GLY A 22 24.881 1.334 12.937 1.00 0.00 N ATOM 248 CA GLY A 22 24.328 2.625 13.327 1.00 0.00 C ATOM 249 C GLY A 22 24.518 3.657 12.221 1.00 0.00 C ATOM 250 O GLY A 22 24.416 4.861 12.456 1.00 0.00 O ATOM 0 H GLY A 22 24.206 0.690 12.525 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.267 2.517 13.551 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.813 2.971 14.240 1.00 0.00 H new ATOM 254 N GLY A 23 24.795 3.175 11.014 1.00 0.00 N ATOM 255 CA GLY A 23 24.997 4.063 9.874 1.00 0.00 C ATOM 256 C GLY A 23 26.481 4.319 9.641 1.00 0.00 C ATOM 257 O GLY A 23 26.863 4.958 8.661 1.00 0.00 O ATOM 0 H GLY A 23 24.884 2.182 10.800 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.555 3.621 8.981 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.484 5.009 10.049 1.00 0.00 H new ATOM 261 N GLY A 24 27.314 3.816 10.547 1.00 0.00 N ATOM 262 CA GLY A 24 28.755 3.998 10.427 1.00 0.00 C ATOM 263 C GLY A 24 29.300 3.273 9.200 1.00 0.00 C ATOM 264 O GLY A 24 30.161 3.792 8.493 1.00 0.00 O ATOM 0 H GLY A 24 27.019 3.284 11.365 1.00 0.00 H new ATOM 0 HA2 GLY A 24 28.986 5.061 10.357 1.00 0.00 H new ATOM 0 HA3 GLY A 24 29.248 3.623 11.324 1.00 0.00 H new ATOM 268 N ILE A 25 28.795 2.067 8.960 1.00 0.00 N ATOM 269 CA ILE A 25 29.239 1.273 7.821 1.00 0.00 C ATOM 270 C ILE A 25 28.799 1.918 6.510 1.00 0.00 C ATOM 271 O ILE A 25 29.562 1.979 5.546 1.00 0.00 O ATOM 272 CB ILE A 25 28.666 -0.143 7.932 1.00 0.00 C ATOM 273 CG1 ILE A 25 29.640 -1.136 7.293 1.00 0.00 C ATOM 274 CG2 ILE A 25 27.318 -0.219 7.211 1.00 0.00 C ATOM 275 CD1 ILE A 25 29.774 -0.829 5.800 1.00 0.00 C ATOM 0 H ILE A 25 28.082 1.620 9.536 1.00 0.00 H new ATOM 0 HA ILE A 25 30.328 1.225 7.827 1.00 0.00 H new ATOM 0 HB ILE A 25 28.524 -0.391 8.984 1.00 0.00 H new ATOM 0 HG12 ILE A 25 30.614 -1.070 7.778 1.00 0.00 H new ATOM 0 HG13 ILE A 25 29.282 -2.156 7.435 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.917 -1.229 7.295 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.622 0.486 7.665 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.453 0.032 6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 25 30.467 -1.536 5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 25 28.799 -0.918 5.321 1.00 0.00 H new ATOM 0 HD13 ILE A 25 30.151 0.185 5.670 1.00 0.00 H new ATOM 287 N PHE A 26 27.561 2.398 6.487 1.00 0.00 N ATOM 288 CA PHE A 26 27.016 3.042 5.297 1.00 0.00 C ATOM 289 C PHE A 26 27.841 4.273 4.934 1.00 0.00 C ATOM 290 O PHE A 26 28.153 4.500 3.766 1.00 0.00 O ATOM 291 CB PHE A 26 25.564 3.448 5.543 1.00 0.00 C ATOM 292 CG PHE A 26 24.993 4.057 4.286 1.00 0.00 C ATOM 293 CD1 PHE A 26 24.658 3.236 3.203 1.00 0.00 C ATOM 294 CD2 PHE A 26 24.803 5.441 4.200 1.00 0.00 C ATOM 295 CE1 PHE A 26 24.132 3.797 2.035 1.00 0.00 C ATOM 296 CE2 PHE A 26 24.275 6.003 3.031 1.00 0.00 C ATOM 297 CZ PHE A 26 23.941 5.181 1.948 1.00 0.00 C ATOM 0 H PHE A 26 26.917 2.354 7.277 1.00 0.00 H new ATOM 0 HA PHE A 26 27.057 2.335 4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 26 24.977 2.578 5.838 1.00 0.00 H new ATOM 0 HB3 PHE A 26 25.509 4.163 6.364 1.00 0.00 H new ATOM 0 HD1 PHE A 26 24.806 2.168 3.269 1.00 0.00 H new ATOM 0 HD2 PHE A 26 25.063 6.075 5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 26 23.873 3.163 1.200 1.00 0.00 H new ATOM 0 HE2 PHE A 26 24.125 7.071 2.965 1.00 0.00 H new ATOM 0 HZ PHE A 26 23.536 5.615 1.046 1.00 0.00 H new ATOM 307 N THR A 27 28.190 5.065 5.944 1.00 0.00 N ATOM 308 CA THR A 27 28.977 6.271 5.717 1.00 0.00 C ATOM 309 C THR A 27 30.305 5.922 5.061 1.00 0.00 C ATOM 310 O THR A 27 30.713 6.560 4.092 1.00 0.00 O ATOM 311 CB THR A 27 29.236 6.986 7.047 1.00 0.00 C ATOM 312 OG1 THR A 27 28.013 7.125 7.754 1.00 0.00 O ATOM 313 CG2 THR A 27 29.842 8.365 6.782 1.00 0.00 C ATOM 0 H THR A 27 27.943 4.895 6.919 1.00 0.00 H new ATOM 0 HA THR A 27 28.416 6.930 5.055 1.00 0.00 H new ATOM 0 HB THR A 27 29.934 6.400 7.645 1.00 0.00 H new ATOM 0 HG1 THR A 27 27.864 6.331 8.310 1.00 0.00 H new ATOM 0 HG21 THR A 27 30.025 8.870 7.730 1.00 0.00 H new ATOM 0 HG22 THR A 27 30.783 8.252 6.244 1.00 0.00 H new ATOM 0 HG23 THR A 27 29.151 8.957 6.183 1.00 0.00 H new ATOM 321 N GLY A 28 30.975 4.901 5.585 1.00 0.00 N ATOM 322 CA GLY A 28 32.251 4.481 5.023 1.00 0.00 C ATOM 323 C GLY A 28 32.059 3.942 3.610 1.00 0.00 C ATOM 324 O GLY A 28 32.847 4.233 2.709 1.00 0.00 O ATOM 0 H GLY A 28 30.660 4.356 6.388 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.943 5.323 5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.698 3.713 5.654 1.00 0.00 H new ATOM 328 N VAL A 29 31.002 3.155 3.425 1.00 0.00 N ATOM 329 CA VAL A 29 30.702 2.578 2.124 1.00 0.00 C ATOM 330 C VAL A 29 30.359 3.667 1.110 1.00 0.00 C ATOM 331 O VAL A 29 30.834 3.643 -0.025 1.00 0.00 O ATOM 332 CB VAL A 29 29.532 1.606 2.264 1.00 0.00 C ATOM 333 CG1 VAL A 29 29.009 1.231 0.882 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.004 0.341 2.984 1.00 0.00 C ATOM 0 H VAL A 29 30.342 2.904 4.161 1.00 0.00 H new ATOM 0 HA VAL A 29 31.582 2.047 1.762 1.00 0.00 H new ATOM 0 HB VAL A 29 28.736 2.081 2.838 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.174 0.537 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.673 2.129 0.364 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.805 0.758 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.170 -0.353 3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.801 -0.130 2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 29 30.378 0.604 3.973 1.00 0.00 H new HETATM 344 N DBU A 30 29.526 4.619 1.525 1.00 0.00 N HETATM 345 CA DBU A 30 29.131 5.677 0.678 1.00 0.00 C HETATM 346 CB DBU A 30 27.898 5.866 0.043 1.00 0.00 C HETATM 347 CG DBU A 30 26.724 4.927 0.160 1.00 0.00 C HETATM 348 C DBU A 30 30.250 6.674 0.502 1.00 0.00 C HETATM 349 O DBU A 30 30.480 7.220 -0.578 1.00 0.00 O HETATM 0 HG3 DBU A 30 27.009 3.941 -0.207 1.00 0.00 H new HETATM 0 HG2 DBU A 30 26.421 4.852 1.204 1.00 0.00 H new HETATM 0 HG1 DBU A 30 25.892 5.309 -0.432 1.00 0.00 H new HETATM 0 HB DBU A 30 27.778 6.753 -0.579 1.00 0.00 H new ATOM 355 N VAL A 31 30.961 6.921 1.594 1.00 0.00 N ATOM 356 CA VAL A 31 32.072 7.853 1.568 1.00 0.00 C ATOM 357 C VAL A 31 33.225 7.300 0.731 1.00 0.00 C ATOM 358 O VAL A 31 33.811 8.013 -0.085 1.00 0.00 O ATOM 359 CB VAL A 31 32.547 8.126 2.993 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.866 8.891 2.945 1.00 0.00 C ATOM 361 CG2 VAL A 31 31.499 8.965 3.727 1.00 0.00 C ATOM 0 H VAL A 31 30.787 6.490 2.502 1.00 0.00 H new ATOM 0 HA VAL A 31 31.734 8.784 1.113 1.00 0.00 H new ATOM 0 HB VAL A 31 32.690 7.182 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 31 34.209 9.088 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.613 8.296 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.720 9.836 2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.837 9.161 4.745 1.00 0.00 H new ATOM 0 HG22 VAL A 31 31.358 9.911 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 31 30.554 8.422 3.757 1.00 0.00 H new ATOM 371 N VAL A 32 33.548 6.022 0.943 1.00 0.00 N ATOM 372 CA VAL A 32 34.637 5.385 0.210 1.00 0.00 C ATOM 373 C VAL A 32 34.334 5.351 -1.283 1.00 0.00 C ATOM 374 O VAL A 32 35.162 5.745 -2.100 1.00 0.00 O ATOM 375 CB VAL A 32 34.834 3.957 0.729 1.00 0.00 C ATOM 376 CG1 VAL A 32 35.400 3.070 -0.382 1.00 0.00 C ATOM 377 CG2 VAL A 32 35.810 3.976 1.905 1.00 0.00 C ATOM 0 H VAL A 32 33.074 5.415 1.611 1.00 0.00 H new ATOM 0 HA VAL A 32 35.548 5.963 0.365 1.00 0.00 H new ATOM 0 HB VAL A 32 33.872 3.558 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.537 2.057 -0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 32 34.707 3.053 -1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.360 3.467 -0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.952 2.961 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.768 4.380 1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.407 4.601 2.702 1.00 0.00 H new ATOM 387 N VAL A 33 33.144 4.886 -1.630 1.00 0.00 N ATOM 388 CA VAL A 33 32.750 4.815 -3.026 1.00 0.00 C ATOM 389 C VAL A 33 32.986 6.156 -3.701 1.00 0.00 C ATOM 390 O VAL A 33 33.882 6.298 -4.527 1.00 0.00 O ATOM 391 CB VAL A 33 31.272 4.429 -3.144 1.00 0.00 C ATOM 392 CG1 VAL A 33 30.459 5.121 -2.049 1.00 0.00 C ATOM 393 CG2 VAL A 33 30.746 4.866 -4.506 1.00 0.00 C ATOM 0 H VAL A 33 32.440 4.555 -0.970 1.00 0.00 H new ATOM 0 HA VAL A 33 33.353 4.053 -3.520 1.00 0.00 H new ATOM 0 HB VAL A 33 31.176 3.349 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 33 29.410 4.840 -2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 33 30.831 4.815 -1.071 1.00 0.00 H new ATOM 0 HG13 VAL A 33 30.555 6.202 -2.152 1.00 0.00 H new ATOM 0 HG21 VAL A 33 29.694 4.593 -4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 33 30.850 5.946 -4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 33 31.316 4.371 -5.292 1.00 0.00 H new HETATM 403 N DAL A 34 32.179 7.137 -3.333 1.00 0.00 N HETATM 404 CA DAL A 34 32.305 8.474 -3.898 1.00 0.00 C HETATM 405 CB DAL A 34 31.423 8.616 -5.141 1.00 0.00 C HETATM 406 C DAL A 34 33.760 8.803 -4.221 1.00 0.00 C HETATM 407 O DAL A 34 34.125 8.994 -5.373 1.00 0.00 O HETATM 0 HB3 DAL A 34 31.729 7.885 -5.890 1.00 0.00 H new HETATM 0 HB2 DAL A 34 30.382 8.443 -4.870 1.00 0.00 H new HETATM 0 HA DAL A 34 31.963 9.190 -3.151 1.00 0.00 H new ATOM 412 N LEU A 35 34.584 8.887 -3.181 1.00 0.00 N ATOM 413 CA LEU A 35 35.991 9.216 -3.354 1.00 0.00 C ATOM 414 C LEU A 35 36.681 8.184 -4.237 1.00 0.00 C ATOM 415 O LEU A 35 37.491 8.530 -5.096 1.00 0.00 O ATOM 416 CB LEU A 35 36.676 9.274 -1.985 1.00 0.00 C ATOM 417 CG LEU A 35 38.128 9.704 -2.165 1.00 0.00 C ATOM 418 CD1 LEU A 35 38.150 11.052 -2.879 1.00 0.00 C ATOM 419 CD2 LEU A 35 38.797 9.843 -0.793 1.00 0.00 C ATOM 0 H LEU A 35 34.301 8.732 -2.213 1.00 0.00 H new ATOM 0 HA LEU A 35 36.066 10.189 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 35 36.155 9.976 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 35 36.631 8.298 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 35 38.667 8.960 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 35 39.182 11.374 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 35 37.668 10.956 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 35 37.616 11.790 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 35 39.835 10.150 -0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 35 38.268 10.592 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 35 38.765 8.885 -0.274 1.00 0.00 H new ATOM 431 N LYS A 36 36.348 6.918 -4.029 1.00 0.00 N ATOM 432 CA LYS A 36 36.933 5.844 -4.820 1.00 0.00 C ATOM 433 C LYS A 36 36.588 6.000 -6.297 1.00 0.00 C ATOM 434 O LYS A 36 37.420 5.738 -7.166 1.00 0.00 O ATOM 435 CB LYS A 36 36.428 4.489 -4.319 1.00 0.00 C ATOM 436 CG LYS A 36 37.096 4.144 -2.987 1.00 0.00 C ATOM 437 CD LYS A 36 38.576 3.853 -3.226 1.00 0.00 C ATOM 438 CE LYS A 36 39.246 3.481 -1.903 1.00 0.00 C ATOM 439 NZ LYS A 36 40.673 3.132 -2.153 1.00 0.00 N1+ ATOM 0 H LYS A 36 35.679 6.610 -3.323 1.00 0.00 H new ATOM 0 HA LYS A 36 38.016 5.896 -4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 36 35.345 4.518 -4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 36 36.645 3.715 -5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 36 36.985 4.971 -2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 36 36.611 3.278 -2.537 1.00 0.00 H new ATOM 0 HD2 LYS A 36 38.686 3.039 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 36 39.063 4.726 -3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 36 39.181 4.314 -1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 36 38.729 2.638 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 41.131 2.879 -1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 40.724 2.325 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 41.162 3.949 -2.572 1.00 0.00 H new ATOM 453 N HIS A 37 35.358 6.416 -6.582 1.00 0.00 N ATOM 454 CA HIS A 37 34.930 6.581 -7.967 1.00 0.00 C ATOM 455 C HIS A 37 34.566 8.029 -8.277 1.00 0.00 C ATOM 456 O HIS A 37 35.140 8.645 -9.176 1.00 0.00 O ATOM 457 CB HIS A 37 33.721 5.686 -8.249 1.00 0.00 C ATOM 458 CG HIS A 37 34.135 4.241 -8.192 1.00 0.00 C ATOM 459 ND1 HIS A 37 34.719 3.597 -9.270 1.00 0.00 N ATOM 460 CD2 HIS A 37 34.048 3.300 -7.195 1.00 0.00 C ATOM 461 CE1 HIS A 37 34.959 2.326 -8.903 1.00 0.00 C ATOM 462 NE2 HIS A 37 34.569 2.091 -7.648 1.00 0.00 N ATOM 0 H HIS A 37 34.649 6.642 -5.884 1.00 0.00 H new ATOM 0 HA HIS A 37 35.766 6.295 -8.606 1.00 0.00 H new ATOM 0 HB2 HIS A 37 32.936 5.878 -7.518 1.00 0.00 H new ATOM 0 HB3 HIS A 37 33.306 5.917 -9.230 1.00 0.00 H new ATOM 0 HD2 HIS A 37 33.638 3.472 -6.211 1.00 0.00 H new ATOM 0 HE1 HIS A 37 35.412 1.585 -9.545 1.00 0.00 H new ATOM 0 HE2 HIS A 37 34.638 1.214 -7.132 1.00 0.00 H new ATOM 470 N CYS A 38 33.605 8.568 -7.536 1.00 0.00 N ATOM 471 CA CYS A 38 33.168 9.937 -7.746 1.00 0.00 C ATOM 472 C CYS A 38 33.945 10.900 -6.854 1.00 0.00 C ATOM 473 O CYS A 38 35.111 10.641 -6.609 1.00 0.00 O ATOM 474 CB CYS A 38 31.674 10.040 -7.449 1.00 0.00 C ATOM 475 SG CYS A 38 31.432 10.344 -5.684 1.00 0.00 S ATOM 476 OXT CYS A 38 33.359 11.882 -6.428 1.00 0.00 O ATOM 0 H CYS A 38 33.117 8.077 -6.787 1.00 0.00 H new ATOM 0 HA CYS A 38 33.357 10.211 -8.784 1.00 0.00 H new ATOM 0 HB2 CYS A 38 31.231 10.847 -8.032 1.00 0.00 H new ATOM 0 HB3 CYS A 38 31.169 9.120 -7.743 1.00 0.00 H new TER 481 CYS A 38