USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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 78:sc= 1.09 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= -0.0389 (180deg=-0.416) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.759 -16.993 -3.385 1.00 0.00 N HETATM 2 CA ABA A 1 5.747 -15.881 -3.286 1.00 0.00 C HETATM 3 C ABA A 1 6.451 -15.712 -4.628 1.00 0.00 C HETATM 4 O ABA A 1 6.645 -14.593 -5.103 1.00 0.00 O HETATM 5 CB ABA A 1 6.775 -16.202 -2.196 1.00 0.00 C HETATM 6 CG ABA A 1 6.202 -17.252 -1.240 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.194 -17.247 -2.575 1.00 0.00 H new HETATM 0 HG3 ABA A 1 5.968 -18.161 -1.795 1.00 0.00 H new HETATM 0 HG2 ABA A 1 5.294 -16.866 -0.777 1.00 0.00 H new HETATM 0 HG1 ABA A 1 6.935 -17.478 -0.466 1.00 0.00 H new HETATM 0 HB2 ABA A 1 7.695 -16.571 -2.648 1.00 0.00 H new HETATM 0 HA ABA A 1 5.232 -14.955 -3.028 1.00 0.00 H new HETATM 0 H ABA A 1 4.648 -17.500 -4.263 1.00 0.00 H new HETATM 15 N DBU A 2 6.830 -16.832 -5.235 1.00 0.00 N HETATM 16 CA DBU A 2 7.491 -16.808 -6.481 1.00 0.00 C HETATM 17 CB DBU A 2 7.419 -17.739 -7.526 1.00 0.00 C HETATM 18 CG DBU A 2 6.584 -18.995 -7.507 1.00 0.00 C HETATM 19 C DBU A 2 8.362 -15.577 -6.603 1.00 0.00 C HETATM 20 O DBU A 2 9.147 -15.276 -5.703 1.00 0.00 O HETATM 0 HG3 DBU A 2 6.899 -19.629 -6.678 1.00 0.00 H new HETATM 0 HG2 DBU A 2 5.534 -18.732 -7.383 1.00 0.00 H new HETATM 0 HG1 DBU A 2 6.715 -19.533 -8.446 1.00 0.00 H new HETATM 0 HB DBU A 2 8.011 -17.541 -8.420 1.00 0.00 H new HETATM 0 H DBU A 2 6.203 -17.603 -5.005 1.00 0.00 H new ATOM 26 N PRO A 3 8.249 -14.859 -7.685 1.00 0.00 N ATOM 27 CA PRO A 3 9.045 -13.633 -7.929 1.00 0.00 C ATOM 28 C PRO A 3 8.712 -12.524 -6.933 1.00 0.00 C ATOM 29 O PRO A 3 9.526 -11.634 -6.687 1.00 0.00 O ATOM 30 CB PRO A 3 8.650 -13.234 -9.352 1.00 0.00 C ATOM 31 CG PRO A 3 7.349 -13.873 -9.618 1.00 0.00 C ATOM 32 CD PRO A 3 7.342 -15.140 -8.802 1.00 0.00 C ATOM 0 HA PRO A 3 10.115 -13.802 -7.809 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.577 -12.150 -9.445 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.400 -13.566 -10.070 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.526 -13.219 -9.332 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.229 -14.090 -10.679 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.339 -15.380 -8.449 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.686 -15.992 -9.388 1.00 0.00 H new ATOM 40 N VAL A 4 7.511 -12.585 -6.366 1.00 0.00 N ATOM 41 CA VAL A 4 7.084 -11.580 -5.398 1.00 0.00 C ATOM 42 C VAL A 4 7.953 -11.635 -4.146 1.00 0.00 C ATOM 43 O VAL A 4 8.428 -10.608 -3.662 1.00 0.00 O ATOM 44 CB VAL A 4 5.621 -11.814 -5.018 1.00 0.00 C ATOM 45 CG1 VAL A 4 5.268 -10.964 -3.797 1.00 0.00 C ATOM 46 CG2 VAL A 4 4.722 -11.416 -6.191 1.00 0.00 C ATOM 0 H VAL A 4 6.822 -13.312 -6.557 1.00 0.00 H new ATOM 0 HA VAL A 4 7.189 -10.595 -5.853 1.00 0.00 H new ATOM 0 HB VAL A 4 5.471 -12.868 -4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.225 -11.131 -3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.909 -11.244 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.418 -9.910 -4.032 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.679 -11.582 -5.922 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.873 -10.362 -6.424 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.973 -12.020 -7.063 1.00 0.00 H new ATOM 56 N CYS A 5 8.159 -12.842 -3.627 1.00 0.00 N ATOM 57 CA CYS A 5 8.978 -13.020 -2.431 1.00 0.00 C ATOM 58 C CYS A 5 10.442 -12.726 -2.734 1.00 0.00 C ATOM 59 O CYS A 5 11.129 -12.071 -1.949 1.00 0.00 O ATOM 60 CB CYS A 5 8.835 -14.451 -1.910 1.00 0.00 C ATOM 61 SG CYS A 5 7.160 -14.695 -1.268 1.00 0.00 S ATOM 0 H CYS A 5 7.774 -13.705 -4.011 1.00 0.00 H new ATOM 0 HA CYS A 5 8.633 -12.321 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.036 -15.163 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 5 9.568 -14.639 -1.125 1.00 0.00 H new ATOM 66 N ALA A 6 10.914 -13.216 -3.876 1.00 0.00 N ATOM 67 CA ALA A 6 12.301 -13.001 -4.273 1.00 0.00 C ATOM 68 C ALA A 6 12.593 -11.510 -4.424 1.00 0.00 C ATOM 69 O ALA A 6 13.595 -11.011 -3.910 1.00 0.00 O ATOM 70 CB ALA A 6 12.580 -13.713 -5.598 1.00 0.00 C ATOM 0 H ALA A 6 10.361 -13.761 -4.538 1.00 0.00 H new ATOM 0 HA ALA A 6 12.948 -13.409 -3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.618 -13.548 -5.888 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.401 -14.782 -5.481 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.920 -13.317 -6.370 1.00 0.00 H new ATOM 76 N VAL A 7 11.713 -10.802 -5.130 1.00 0.00 N ATOM 77 CA VAL A 7 11.887 -9.372 -5.337 1.00 0.00 C ATOM 78 C VAL A 7 11.807 -8.621 -4.012 1.00 0.00 C ATOM 79 O VAL A 7 12.630 -7.751 -3.728 1.00 0.00 O ATOM 80 CB VAL A 7 10.810 -8.853 -6.290 1.00 0.00 C ATOM 81 CG1 VAL A 7 10.835 -7.327 -6.300 1.00 0.00 C ATOM 82 CG2 VAL A 7 11.083 -9.374 -7.703 1.00 0.00 C ATOM 0 H VAL A 7 10.878 -11.195 -5.565 1.00 0.00 H new ATOM 0 HA VAL A 7 12.872 -9.203 -5.773 1.00 0.00 H new ATOM 0 HB VAL A 7 9.832 -9.201 -5.957 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.068 -6.955 -6.979 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.642 -6.953 -5.294 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.813 -6.981 -6.634 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.315 -9.004 -8.382 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.061 -9.026 -8.037 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.068 -10.464 -7.698 1.00 0.00 H new ATOM 92 N ALA A 8 10.807 -8.965 -3.204 1.00 0.00 N ATOM 93 CA ALA A 8 10.627 -8.315 -1.910 1.00 0.00 C ATOM 94 C ALA A 8 11.829 -8.577 -1.008 1.00 0.00 C ATOM 95 O ALA A 8 12.259 -7.698 -0.262 1.00 0.00 O ATOM 96 CB ALA A 8 9.356 -8.835 -1.236 1.00 0.00 C ATOM 0 H ALA A 8 10.116 -9.683 -3.420 1.00 0.00 H new ATOM 0 HA ALA A 8 10.537 -7.241 -2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.229 -8.345 -0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.495 -8.620 -1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.437 -9.912 -1.088 1.00 0.00 H new ATOM 102 N ALA A 9 12.366 -9.790 -1.084 1.00 0.00 N ATOM 103 CA ALA A 9 13.520 -10.156 -0.271 1.00 0.00 C ATOM 104 C ALA A 9 14.722 -9.288 -0.628 1.00 0.00 C ATOM 105 O ALA A 9 15.507 -8.910 0.243 1.00 0.00 O ATOM 106 CB ALA A 9 13.869 -11.629 -0.491 1.00 0.00 C ATOM 0 H ALA A 9 12.024 -10.531 -1.695 1.00 0.00 H new ATOM 0 HA ALA A 9 13.268 -9.996 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.732 -11.894 0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.019 -12.250 -0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.105 -11.794 -1.542 1.00 0.00 H new HETATM 112 N DBU A 10 14.859 -8.974 -1.912 1.00 0.00 N HETATM 113 CA DBU A 10 15.930 -8.174 -2.362 1.00 0.00 C HETATM 114 CB DBU A 10 16.925 -8.487 -3.296 1.00 0.00 C HETATM 115 CG DBU A 10 17.040 -9.803 -4.029 1.00 0.00 C HETATM 116 C DBU A 10 15.904 -6.825 -1.683 1.00 0.00 C HETATM 117 O DBU A 10 16.849 -6.423 -1.004 1.00 0.00 O HETATM 0 HG3 DBU A 10 17.163 -10.611 -3.308 1.00 0.00 H new HETATM 0 HG2 DBU A 10 16.137 -9.973 -4.615 1.00 0.00 H new HETATM 0 HG1 DBU A 10 17.904 -9.775 -4.693 1.00 0.00 H new HETATM 0 HB DBU A 10 17.673 -7.724 -3.510 1.00 0.00 H new ATOM 123 N ALA A 11 14.797 -6.112 -1.872 1.00 0.00 N ATOM 124 CA ALA A 11 14.643 -4.790 -1.274 1.00 0.00 C ATOM 125 C ALA A 11 14.700 -4.881 0.248 1.00 0.00 C ATOM 126 O ALA A 11 15.326 -4.051 0.906 1.00 0.00 O ATOM 127 CB ALA A 11 13.306 -4.179 -1.701 1.00 0.00 C ATOM 0 H ALA A 11 14.001 -6.424 -2.429 1.00 0.00 H new ATOM 0 HA ALA A 11 15.460 -4.156 -1.619 1.00 0.00 H new ATOM 0 HB1 ALA A 11 13.197 -3.192 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.278 -4.088 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.490 -4.821 -1.369 1.00 0.00 H new ATOM 133 N ALA A 12 14.046 -5.899 0.800 1.00 0.00 N ATOM 134 CA ALA A 12 14.033 -6.095 2.245 1.00 0.00 C ATOM 135 C ALA A 12 15.431 -6.436 2.752 1.00 0.00 C ATOM 136 O ALA A 12 15.821 -6.031 3.848 1.00 0.00 O ATOM 137 CB ALA A 12 13.061 -7.216 2.615 1.00 0.00 C ATOM 0 H ALA A 12 13.521 -6.597 0.272 1.00 0.00 H new ATOM 0 HA ALA A 12 13.706 -5.167 2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.059 -7.354 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.057 -6.952 2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.373 -8.142 2.132 1.00 0.00 H new ATOM 143 N ALA A 13 16.179 -7.187 1.949 1.00 0.00 N ATOM 144 CA ALA A 13 17.531 -7.582 2.329 1.00 0.00 C ATOM 145 C ALA A 13 18.410 -6.350 2.538 1.00 0.00 C ATOM 146 O ALA A 13 19.237 -6.311 3.451 1.00 0.00 O ATOM 147 CB ALA A 13 18.141 -8.464 1.235 1.00 0.00 C ATOM 0 H ALA A 13 15.875 -7.532 1.038 1.00 0.00 H new ATOM 0 HA ALA A 13 17.479 -8.141 3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.151 -8.756 1.524 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.529 -9.356 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.178 -7.908 0.298 1.00 0.00 H new ATOM 153 N ALA A 14 18.224 -5.346 1.687 1.00 0.00 N ATOM 154 CA ALA A 14 19.004 -4.118 1.786 1.00 0.00 C ATOM 155 C ALA A 14 18.797 -3.451 3.136 1.00 0.00 C ATOM 156 O ALA A 14 19.759 -3.049 3.789 1.00 0.00 O ATOM 157 CB ALA A 14 18.589 -3.142 0.687 1.00 0.00 C ATOM 0 H ALA A 14 17.545 -5.358 0.926 1.00 0.00 H new ATOM 0 HA ALA A 14 20.056 -4.381 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.178 -2.228 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 14 18.762 -3.597 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.531 -2.903 0.793 1.00 0.00 H new HETATM 162 N DHA A 15 17.535 -3.327 3.541 1.00 0.00 N HETATM 163 CA DHA A 15 17.205 -2.717 4.768 1.00 0.00 C HETATM 164 CB DHA A 15 16.013 -2.082 5.140 1.00 0.00 C HETATM 165 C DHA A 15 18.360 -2.819 5.735 1.00 0.00 C HETATM 166 O DHA A 15 18.725 -1.854 6.407 1.00 0.00 O HETATM 0 HB2 DHA A 15 15.911 -1.655 6.138 1.00 0.00 H new HETATM 0 HB1 DHA A 15 15.187 -2.015 4.432 1.00 0.00 H new HETATM 0 H DHA A 15 16.856 -3.341 2.780 1.00 0.00 H new ATOM 170 N ALA A 16 18.946 -4.009 5.799 1.00 0.00 N ATOM 171 CA ALA A 16 20.077 -4.242 6.686 1.00 0.00 C ATOM 172 C ALA A 16 21.385 -3.867 5.997 1.00 0.00 C ATOM 173 O ALA A 16 22.227 -3.187 6.575 1.00 0.00 O ATOM 174 CB ALA A 16 20.122 -5.714 7.101 1.00 0.00 C ATOM 0 H ALA A 16 18.659 -4.821 5.252 1.00 0.00 H new ATOM 0 HA ALA A 16 19.953 -3.618 7.571 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.971 -5.879 7.764 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.200 -5.974 7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 16 20.227 -6.339 6.214 1.00 0.00 H new ATOM 180 N ALA A 17 21.548 -4.315 4.757 1.00 0.00 N ATOM 181 CA ALA A 17 22.763 -4.021 4.004 1.00 0.00 C ATOM 182 C ALA A 17 22.682 -2.643 3.359 1.00 0.00 C ATOM 183 O ALA A 17 23.351 -1.706 3.789 1.00 0.00 O ATOM 184 CB ALA A 17 22.972 -5.083 2.922 1.00 0.00 C ATOM 0 H ALA A 17 20.861 -4.878 4.255 1.00 0.00 H new ATOM 0 HA ALA A 17 23.606 -4.031 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.880 -4.859 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.066 -6.064 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.119 -5.084 2.243 1.00 0.00 H new ATOM 190 N CYS A 18 21.858 -2.526 2.323 1.00 0.00 N ATOM 191 CA CYS A 18 21.699 -1.257 1.623 1.00 0.00 C ATOM 192 C CYS A 18 21.249 -0.169 2.589 1.00 0.00 C ATOM 193 O CYS A 18 21.728 0.962 2.543 1.00 0.00 O ATOM 194 CB CYS A 18 20.671 -1.411 0.508 1.00 0.00 C ATOM 195 SG CYS A 18 19.002 -1.455 1.206 1.00 0.00 S ATOM 0 H CYS A 18 21.293 -3.290 1.951 1.00 0.00 H new ATOM 0 HA CYS A 18 22.660 -0.970 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.758 -0.583 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.864 -2.326 -0.052 1.00 0.00 H new ATOM 200 N GLY A 19 20.326 -0.528 3.461 1.00 0.00 N ATOM 201 CA GLY A 19 19.815 0.418 4.453 1.00 0.00 C ATOM 202 C GLY A 19 20.942 0.886 5.374 1.00 0.00 C ATOM 203 O GLY A 19 21.028 2.068 5.712 1.00 0.00 O ATOM 0 H GLY A 19 19.913 -1.459 3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 19.368 1.276 3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.028 -0.053 5.042 1.00 0.00 H new ATOM 207 N TRP A 20 21.806 -0.047 5.775 1.00 0.00 N ATOM 208 CA TRP A 20 22.922 0.289 6.651 1.00 0.00 C ATOM 209 C TRP A 20 24.074 0.902 5.853 1.00 0.00 C ATOM 210 O TRP A 20 24.312 2.107 5.919 1.00 0.00 O ATOM 211 CB TRP A 20 23.410 -0.968 7.371 1.00 0.00 C ATOM 212 CG TRP A 20 22.372 -1.419 8.350 1.00 0.00 C ATOM 213 CD1 TRP A 20 21.049 -1.543 8.084 1.00 0.00 C ATOM 214 CD2 TRP A 20 22.542 -1.806 9.743 1.00 0.00 C ATOM 215 NE1 TRP A 20 20.406 -1.983 9.230 1.00 0.00 N ATOM 216 CE2 TRP A 20 21.277 -2.157 10.271 1.00 0.00 C ATOM 217 CE3 TRP A 20 23.655 -1.887 10.594 1.00 0.00 C ATOM 218 CZ2 TRP A 20 21.120 -2.573 11.585 1.00 0.00 C ATOM 219 CZ3 TRP A 20 23.499 -2.307 11.924 1.00 0.00 C ATOM 220 CH2 TRP A 20 22.229 -2.648 12.414 1.00 0.00 C ATOM 0 H TRP A 20 21.754 -1.030 5.509 1.00 0.00 H new ATOM 0 HA TRP A 20 22.578 1.021 7.382 1.00 0.00 H new ATOM 0 HB2 TRP A 20 23.611 -1.759 6.648 1.00 0.00 H new ATOM 0 HB3 TRP A 20 24.347 -0.763 7.888 1.00 0.00 H new ATOM 0 HD1 TRP A 20 20.575 -1.334 7.137 1.00 0.00 H new ATOM 0 HE1 TRP A 20 19.403 -2.157 9.290 1.00 0.00 H new ATOM 0 HE3 TRP A 20 24.635 -1.625 10.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 20.142 -2.836 11.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 24.360 -2.368 12.573 1.00 0.00 H new ATOM 0 HH2 TRP A 20 22.115 -2.969 13.439 1.00 0.00 H new ATOM 231 N VAL A 21 24.786 0.062 5.101 1.00 0.00 N ATOM 232 CA VAL A 21 25.909 0.527 4.304 1.00 0.00 C ATOM 233 C VAL A 21 26.732 1.550 5.079 1.00 0.00 C ATOM 234 O VAL A 21 27.503 2.310 4.495 1.00 0.00 O ATOM 235 CB VAL A 21 25.396 1.154 3.014 1.00 0.00 C ATOM 236 CG1 VAL A 21 26.484 1.083 1.945 1.00 0.00 C ATOM 237 CG2 VAL A 21 24.162 0.393 2.528 1.00 0.00 C ATOM 0 H VAL A 21 24.602 -0.939 5.031 1.00 0.00 H new ATOM 0 HA VAL A 21 26.546 -0.326 4.069 1.00 0.00 H new ATOM 0 HB VAL A 21 25.132 2.195 3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.117 1.532 1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.366 1.625 2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 21 26.747 0.041 1.762 1.00 0.00 H new ATOM 0 HG21 VAL A 21 23.797 0.843 1.605 1.00 0.00 H new ATOM 0 HG22 VAL A 21 24.426 -0.648 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 21 23.382 0.441 3.288 1.00 0.00 H new ATOM 247 N GLY A 22 26.565 1.562 6.398 1.00 0.00 N ATOM 248 CA GLY A 22 27.299 2.496 7.244 1.00 0.00 C ATOM 249 C GLY A 22 28.769 2.105 7.335 1.00 0.00 C ATOM 250 O GLY A 22 29.542 2.727 8.065 1.00 0.00 O ATOM 0 H GLY A 22 25.932 0.940 6.901 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.211 3.505 6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.860 2.512 8.242 1.00 0.00 H new ATOM 254 N GLY A 23 29.147 1.072 6.590 1.00 0.00 N ATOM 255 CA GLY A 23 30.532 0.606 6.596 1.00 0.00 C ATOM 256 C GLY A 23 31.261 1.055 5.334 1.00 0.00 C ATOM 257 O GLY A 23 32.212 1.835 5.399 1.00 0.00 O ATOM 0 H GLY A 23 28.522 0.545 5.980 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.047 0.993 7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.554 -0.481 6.666 1.00 0.00 H new ATOM 261 N GLY A 24 30.808 0.558 4.188 1.00 0.00 N ATOM 262 CA GLY A 24 31.424 0.915 2.916 1.00 0.00 C ATOM 263 C GLY A 24 31.276 2.408 2.641 1.00 0.00 C ATOM 264 O GLY A 24 32.203 3.051 2.148 1.00 0.00 O ATOM 0 H GLY A 24 30.022 -0.088 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 24 32.480 0.647 2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 24 30.961 0.345 2.110 1.00 0.00 H new ATOM 268 N ILE A 25 30.107 2.954 2.963 1.00 0.00 N ATOM 269 CA ILE A 25 29.852 4.373 2.745 1.00 0.00 C ATOM 270 C ILE A 25 30.726 5.225 3.662 1.00 0.00 C ATOM 271 O ILE A 25 31.280 6.241 3.244 1.00 0.00 O ATOM 272 CB ILE A 25 28.376 4.681 3.007 1.00 0.00 C ATOM 273 CG1 ILE A 25 27.939 5.861 2.137 1.00 0.00 C ATOM 274 CG2 ILE A 25 28.174 5.035 4.482 1.00 0.00 C ATOM 275 CD1 ILE A 25 28.706 7.117 2.556 1.00 0.00 C ATOM 0 H ILE A 25 29.327 2.440 3.373 1.00 0.00 H new ATOM 0 HA ILE A 25 30.096 4.613 1.710 1.00 0.00 H new ATOM 0 HB ILE A 25 27.777 3.804 2.762 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.127 5.641 1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.867 6.025 2.241 1.00 0.00 H new ATOM 0 HG21 ILE A 25 27.122 5.253 4.663 1.00 0.00 H new ATOM 0 HG22 ILE A 25 28.482 4.194 5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 25 28.774 5.910 4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 25 28.394 7.957 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 25 28.495 7.340 3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 25 29.776 6.949 2.429 1.00 0.00 H new ATOM 287 N PHE A 26 30.842 4.801 4.915 1.00 0.00 N ATOM 288 CA PHE A 26 31.649 5.528 5.890 1.00 0.00 C ATOM 289 C PHE A 26 33.107 5.577 5.447 1.00 0.00 C ATOM 290 O PHE A 26 33.752 6.622 5.513 1.00 0.00 O ATOM 291 CB PHE A 26 31.551 4.855 7.261 1.00 0.00 C ATOM 292 CG PHE A 26 32.350 5.648 8.269 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.835 6.843 8.787 1.00 0.00 C ATOM 294 CD2 PHE A 26 33.603 5.187 8.688 1.00 0.00 C ATOM 295 CE1 PHE A 26 32.574 7.577 9.721 1.00 0.00 C ATOM 296 CE2 PHE A 26 34.343 5.921 9.623 1.00 0.00 C ATOM 297 CZ PHE A 26 33.828 7.117 10.140 1.00 0.00 C ATOM 0 H PHE A 26 30.390 3.962 5.279 1.00 0.00 H new ATOM 0 HA PHE A 26 31.267 6.547 5.961 1.00 0.00 H new ATOM 0 HB2 PHE A 26 30.509 4.793 7.574 1.00 0.00 H new ATOM 0 HB3 PHE A 26 31.928 3.834 7.205 1.00 0.00 H new ATOM 0 HD1 PHE A 26 30.867 7.198 8.465 1.00 0.00 H new ATOM 0 HD2 PHE A 26 33.999 4.265 8.290 1.00 0.00 H new ATOM 0 HE1 PHE A 26 32.177 8.499 10.119 1.00 0.00 H new ATOM 0 HE2 PHE A 26 35.310 5.565 9.946 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.398 7.684 10.861 1.00 0.00 H new ATOM 307 N THR A 27 33.622 4.436 4.994 1.00 0.00 N ATOM 308 CA THR A 27 35.008 4.363 4.546 1.00 0.00 C ATOM 309 C THR A 27 35.246 5.329 3.393 1.00 0.00 C ATOM 310 O THR A 27 36.225 6.074 3.391 1.00 0.00 O ATOM 311 CB THR A 27 35.332 2.934 4.095 1.00 0.00 C ATOM 312 OG1 THR A 27 34.914 2.015 5.094 1.00 0.00 O ATOM 313 CG2 THR A 27 36.838 2.796 3.869 1.00 0.00 C ATOM 0 H THR A 27 33.106 3.559 4.928 1.00 0.00 H new ATOM 0 HA THR A 27 35.658 4.639 5.376 1.00 0.00 H new ATOM 0 HB THR A 27 34.807 2.721 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.944 1.889 5.037 1.00 0.00 H new ATOM 0 HG21 THR A 27 37.066 1.779 3.548 1.00 0.00 H new ATOM 0 HG22 THR A 27 37.156 3.499 3.099 1.00 0.00 H new ATOM 0 HG23 THR A 27 37.366 3.011 4.798 1.00 0.00 H new ATOM 321 N GLY A 28 34.342 5.319 2.417 1.00 0.00 N ATOM 322 CA GLY A 28 34.466 6.211 1.270 1.00 0.00 C ATOM 323 C GLY A 28 34.324 7.669 1.703 1.00 0.00 C ATOM 324 O GLY A 28 35.067 8.536 1.243 1.00 0.00 O ATOM 0 H GLY A 28 33.524 4.710 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 28 35.433 6.062 0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 28 33.702 5.970 0.531 1.00 0.00 H new ATOM 328 N VAL A 29 33.370 7.929 2.597 1.00 0.00 N ATOM 329 CA VAL A 29 33.147 9.280 3.092 1.00 0.00 C ATOM 330 C VAL A 29 34.345 9.763 3.900 1.00 0.00 C ATOM 331 O VAL A 29 34.797 10.896 3.739 1.00 0.00 O ATOM 332 CB VAL A 29 31.891 9.311 3.964 1.00 0.00 C ATOM 333 CG1 VAL A 29 31.881 10.590 4.795 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.649 9.281 3.070 1.00 0.00 C ATOM 0 H VAL A 29 32.745 7.225 2.989 1.00 0.00 H new ATOM 0 HA VAL A 29 33.014 9.944 2.238 1.00 0.00 H new ATOM 0 HB VAL A 29 31.887 8.444 4.625 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.986 10.613 5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.766 10.618 5.431 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.884 11.455 4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.753 9.303 3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.655 10.149 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 29 30.653 8.370 2.472 1.00 0.00 H new HETATM 344 N DBU A 30 34.854 8.896 4.771 1.00 0.00 N HETATM 345 CA DBU A 30 35.963 9.226 5.578 1.00 0.00 C HETATM 346 CB DBU A 30 35.983 9.521 6.948 1.00 0.00 C HETATM 347 CG DBU A 30 34.772 9.541 7.847 1.00 0.00 C HETATM 348 C DBU A 30 37.236 9.232 4.764 1.00 0.00 C HETATM 349 O DBU A 30 38.119 10.067 4.957 1.00 0.00 O HETATM 0 HG3 DBU A 30 34.060 10.281 7.481 1.00 0.00 H new HETATM 0 HG2 DBU A 30 34.304 8.557 7.849 1.00 0.00 H new HETATM 0 HG1 DBU A 30 35.076 9.800 8.861 1.00 0.00 H new HETATM 0 HB DBU A 30 36.948 9.754 7.398 1.00 0.00 H new ATOM 355 N VAL A 31 37.334 8.284 3.839 1.00 0.00 N ATOM 356 CA VAL A 31 38.508 8.183 2.985 1.00 0.00 C ATOM 357 C VAL A 31 38.620 9.400 2.073 1.00 0.00 C ATOM 358 O VAL A 31 39.698 9.974 1.918 1.00 0.00 O ATOM 359 CB VAL A 31 38.425 6.913 2.139 1.00 0.00 C ATOM 360 CG1 VAL A 31 39.419 7.009 0.983 1.00 0.00 C ATOM 361 CG2 VAL A 31 38.773 5.699 3.003 1.00 0.00 C ATOM 0 H VAL A 31 36.618 7.579 3.663 1.00 0.00 H new ATOM 0 HA VAL A 31 39.393 8.142 3.620 1.00 0.00 H new ATOM 0 HB VAL A 31 37.414 6.804 1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 31 39.362 6.104 0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 31 39.177 7.874 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 31 40.429 7.117 1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 31 38.714 4.794 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 31 39.785 5.809 3.394 1.00 0.00 H new ATOM 0 HG23 VAL A 31 38.069 5.629 3.832 1.00 0.00 H new ATOM 371 N VAL A 32 37.499 9.790 1.473 1.00 0.00 N ATOM 372 CA VAL A 32 37.484 10.940 0.581 1.00 0.00 C ATOM 373 C VAL A 32 37.863 12.210 1.328 1.00 0.00 C ATOM 374 O VAL A 32 38.665 13.005 0.848 1.00 0.00 O ATOM 375 CB VAL A 32 36.091 11.099 -0.041 1.00 0.00 C ATOM 376 CG1 VAL A 32 35.813 12.579 -0.313 1.00 0.00 C ATOM 377 CG2 VAL A 32 36.031 10.326 -1.360 1.00 0.00 C ATOM 0 H VAL A 32 36.596 9.329 1.588 1.00 0.00 H new ATOM 0 HA VAL A 32 38.217 10.772 -0.208 1.00 0.00 H new ATOM 0 HB VAL A 32 35.343 10.709 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.823 12.688 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.856 13.135 0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.562 12.969 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.041 10.438 -1.803 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.782 10.718 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.227 9.270 -1.172 1.00 0.00 H new ATOM 387 N VAL A 33 37.275 12.400 2.505 1.00 0.00 N ATOM 388 CA VAL A 33 37.557 13.584 3.306 1.00 0.00 C ATOM 389 C VAL A 33 39.033 13.637 3.669 1.00 0.00 C ATOM 390 O VAL A 33 39.657 14.693 3.608 1.00 0.00 O ATOM 391 CB VAL A 33 36.714 13.561 4.581 1.00 0.00 C ATOM 392 CG1 VAL A 33 35.241 13.770 4.228 1.00 0.00 C ATOM 393 CG2 VAL A 33 36.882 12.210 5.278 1.00 0.00 C ATOM 0 H VAL A 33 36.605 11.754 2.922 1.00 0.00 H new ATOM 0 HA VAL A 33 37.305 14.469 2.722 1.00 0.00 H new ATOM 0 HB VAL A 33 37.044 14.359 5.246 1.00 0.00 H new ATOM 0 HG11 VAL A 33 34.643 13.753 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 33 35.119 14.733 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 33 34.910 12.973 3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 33 36.281 12.193 6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 33 36.554 11.413 4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 33 37.931 12.060 5.533 1.00 0.00 H new HETATM 403 N DAL A 34 39.593 12.488 4.034 1.00 0.00 N HETATM 404 CA DAL A 34 41.004 12.428 4.379 1.00 0.00 C HETATM 405 CB DAL A 34 41.256 13.155 5.705 1.00 0.00 C HETATM 406 C DAL A 34 41.826 13.037 3.247 1.00 0.00 C HETATM 407 O DAL A 34 42.417 14.095 3.392 1.00 0.00 O HETATM 0 HB3 DAL A 34 40.956 14.199 5.610 1.00 0.00 H new HETATM 0 HB2 DAL A 34 40.675 12.681 6.496 1.00 0.00 H new HETATM 0 HA DAL A 34 41.308 11.389 4.509 1.00 0.00 H new ATOM 412 N LEU A 35 41.841 12.354 2.105 1.00 0.00 N ATOM 413 CA LEU A 35 42.576 12.830 0.943 1.00 0.00 C ATOM 414 C LEU A 35 42.023 14.184 0.487 1.00 0.00 C ATOM 415 O LEU A 35 42.784 15.067 0.094 1.00 0.00 O ATOM 416 CB LEU A 35 42.453 11.815 -0.197 1.00 0.00 C ATOM 417 CG LEU A 35 43.330 12.260 -1.367 1.00 0.00 C ATOM 418 CD1 LEU A 35 44.769 12.421 -0.880 1.00 0.00 C ATOM 419 CD2 LEU A 35 43.283 11.202 -2.471 1.00 0.00 C ATOM 0 H LEU A 35 41.352 11.470 1.962 1.00 0.00 H new ATOM 0 HA LEU A 35 43.625 12.948 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 35 42.759 10.827 0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 35 41.414 11.734 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 35 42.965 13.209 -1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 35 45.401 12.738 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 35 44.804 13.171 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 35 45.131 11.469 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 35 43.908 11.519 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 35 43.652 10.253 -2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 35 42.256 11.079 -2.814 1.00 0.00 H new ATOM 431 N LYS A 36 40.701 14.337 0.547 1.00 0.00 N ATOM 432 CA LYS A 36 40.057 15.576 0.146 1.00 0.00 C ATOM 433 C LYS A 36 40.495 16.728 1.041 1.00 0.00 C ATOM 434 O LYS A 36 40.602 17.869 0.591 1.00 0.00 O ATOM 435 CB LYS A 36 38.539 15.415 0.210 1.00 0.00 C ATOM 436 CG LYS A 36 37.884 16.686 -0.311 1.00 0.00 C ATOM 437 CD LYS A 36 36.388 16.451 -0.503 1.00 0.00 C ATOM 438 CE LYS A 36 35.719 17.730 -1.021 1.00 0.00 C ATOM 439 NZ LYS A 36 36.245 18.056 -2.377 1.00 0.00 N1+ ATOM 0 H LYS A 36 40.058 13.614 0.871 1.00 0.00 H new ATOM 0 HA LYS A 36 40.354 15.804 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 36 38.226 14.558 -0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 36 38.224 15.222 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 36 38.046 17.504 0.390 1.00 0.00 H new ATOM 0 HG3 LYS A 36 38.340 16.981 -1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 36 36.227 15.635 -1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 36 35.934 16.150 0.441 1.00 0.00 H new ATOM 0 HE2 LYS A 36 34.638 17.596 -1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 36 35.912 18.556 -0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 35.590 18.706 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 37.177 18.508 -2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 36.336 17.182 -2.934 1.00 0.00 H new ATOM 453 N HIS A 37 40.740 16.424 2.310 1.00 0.00 N ATOM 454 CA HIS A 37 41.159 17.447 3.261 1.00 0.00 C ATOM 455 C HIS A 37 42.476 17.072 3.936 1.00 0.00 C ATOM 456 O HIS A 37 43.470 17.790 3.815 1.00 0.00 O ATOM 457 CB HIS A 37 40.078 17.631 4.328 1.00 0.00 C ATOM 458 CG HIS A 37 38.810 18.125 3.685 1.00 0.00 C ATOM 459 ND1 HIS A 37 38.696 19.403 3.159 1.00 0.00 N ATOM 460 CD2 HIS A 37 37.590 17.527 3.480 1.00 0.00 C ATOM 461 CE1 HIS A 37 37.451 19.531 2.668 1.00 0.00 C ATOM 462 NE2 HIS A 37 36.734 18.416 2.838 1.00 0.00 N ATOM 0 H HIS A 37 40.657 15.486 2.702 1.00 0.00 H new ATOM 0 HA HIS A 37 41.307 18.377 2.713 1.00 0.00 H new ATOM 0 HB2 HIS A 37 39.894 16.686 4.840 1.00 0.00 H new ATOM 0 HB3 HIS A 37 40.415 18.342 5.083 1.00 0.00 H new ATOM 0 HD2 HIS A 37 37.334 16.519 3.773 1.00 0.00 H new ATOM 0 HE1 HIS A 37 37.076 20.426 2.194 1.00 0.00 H new ATOM 0 HE2 HIS A 37 35.767 18.252 2.557 1.00 0.00 H new ATOM 470 N CYS A 38 42.479 15.948 4.646 1.00 0.00 N ATOM 471 CA CYS A 38 43.678 15.493 5.334 1.00 0.00 C ATOM 472 C CYS A 38 44.518 14.598 4.426 1.00 0.00 C ATOM 473 O CYS A 38 45.130 13.677 4.938 1.00 0.00 O ATOM 474 CB CYS A 38 43.285 14.720 6.592 1.00 0.00 C ATOM 475 SG CYS A 38 42.997 12.988 6.168 1.00 0.00 S ATOM 476 OXT CYS A 38 44.531 14.849 3.231 1.00 0.00 O ATOM 0 H CYS A 38 41.668 15.340 4.759 1.00 0.00 H new ATOM 0 HA CYS A 38 44.272 16.365 5.607 1.00 0.00 H new ATOM 0 HB2 CYS A 38 44.074 14.796 7.340 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.386 15.152 7.032 1.00 0.00 H new TER 481 CYS A 38