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 -11:sc= 0.775 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -10.2! C(o=-12!,f=-10!) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 6.218 -16.529 -5.560 1.00 0.00 N HETATM 2 CA ABA A 1 6.740 -15.134 -5.553 1.00 0.00 C HETATM 3 C ABA A 1 7.851 -15.003 -6.588 1.00 0.00 C HETATM 4 O ABA A 1 7.967 -13.984 -7.267 1.00 0.00 O HETATM 5 CB ABA A 1 7.285 -14.810 -4.158 1.00 0.00 C HETATM 6 CG ABA A 1 6.673 -13.486 -3.692 1.00 0.00 C HETATM 0 HN2 ABA A 1 5.466 -16.795 -4.925 1.00 0.00 H new HETATM 0 HG3 ABA A 1 5.588 -13.580 -3.654 1.00 0.00 H new HETATM 0 HG2 ABA A 1 6.944 -12.694 -4.390 1.00 0.00 H new HETATM 0 HG1 ABA A 1 7.051 -13.240 -2.700 1.00 0.00 H new HETATM 0 HB2 ABA A 1 7.036 -15.609 -3.459 1.00 0.00 H new HETATM 0 HA ABA A 1 5.939 -14.437 -5.800 1.00 0.00 H new HETATM 0 H ABA A 1 6.613 -17.218 -6.200 1.00 0.00 H new HETATM 15 N DBU A 2 8.677 -16.039 -6.684 1.00 0.00 N HETATM 16 CA DBU A 2 9.756 -16.051 -7.586 1.00 0.00 C HETATM 17 CB DBU A 2 10.208 -17.105 -8.384 1.00 0.00 C HETATM 18 CG DBU A 2 9.568 -18.470 -8.399 1.00 0.00 C HETATM 19 C DBU A 2 10.425 -14.698 -7.593 1.00 0.00 C HETATM 20 O DBU A 2 10.891 -14.230 -6.554 1.00 0.00 O HETATM 0 HG3 DBU A 2 9.614 -18.904 -7.400 1.00 0.00 H new HETATM 0 HG2 DBU A 2 8.527 -18.380 -8.708 1.00 0.00 H new HETATM 0 HG1 DBU A 2 10.100 -19.114 -9.099 1.00 0.00 H new HETATM 0 HB DBU A 2 11.069 -16.931 -9.030 1.00 0.00 H new HETATM 0 H DBU A 2 8.113 -16.879 -6.552 1.00 0.00 H new ATOM 26 N PRO A 3 10.492 -14.054 -8.725 1.00 0.00 N ATOM 27 CA PRO A 3 11.127 -12.713 -8.862 1.00 0.00 C ATOM 28 C PRO A 3 10.495 -11.676 -7.937 1.00 0.00 C ATOM 29 O PRO A 3 11.170 -10.772 -7.448 1.00 0.00 O ATOM 30 CB PRO A 3 10.882 -12.359 -10.332 1.00 0.00 C ATOM 31 CG PRO A 3 10.714 -13.664 -11.014 1.00 0.00 C ATOM 32 CD PRO A 3 9.968 -14.523 -10.013 1.00 0.00 C ATOM 0 HA PRO A 3 12.181 -12.724 -8.586 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.995 -11.736 -10.446 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.720 -11.800 -10.749 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.152 -13.557 -11.942 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.677 -14.103 -11.273 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.889 -14.384 -10.085 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.163 -15.584 -10.166 1.00 0.00 H new ATOM 40 N VAL A 4 9.193 -11.811 -7.713 1.00 0.00 N ATOM 41 CA VAL A 4 8.473 -10.870 -6.858 1.00 0.00 C ATOM 42 C VAL A 4 9.019 -10.886 -5.432 1.00 0.00 C ATOM 43 O VAL A 4 9.281 -9.832 -4.850 1.00 0.00 O ATOM 44 CB VAL A 4 6.987 -11.229 -6.833 1.00 0.00 C ATOM 45 CG1 VAL A 4 6.275 -10.381 -5.777 1.00 0.00 C ATOM 46 CG2 VAL A 4 6.371 -10.957 -8.207 1.00 0.00 C ATOM 0 H VAL A 4 8.617 -12.555 -8.107 1.00 0.00 H new ATOM 0 HA VAL A 4 8.610 -9.870 -7.269 1.00 0.00 H new ATOM 0 HB VAL A 4 6.873 -12.285 -6.588 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.216 -10.637 -5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.712 -10.577 -4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.389 -9.325 -6.021 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.312 -11.213 -8.188 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.485 -9.901 -8.454 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.877 -11.562 -8.959 1.00 0.00 H new ATOM 56 N CYS A 5 9.197 -12.079 -4.873 1.00 0.00 N ATOM 57 CA CYS A 5 9.716 -12.192 -3.509 1.00 0.00 C ATOM 58 C CYS A 5 11.225 -12.005 -3.496 1.00 0.00 C ATOM 59 O CYS A 5 11.744 -11.071 -2.888 1.00 0.00 O ATOM 60 CB CYS A 5 9.382 -13.560 -2.907 1.00 0.00 C ATOM 61 SG CYS A 5 9.100 -14.767 -4.225 1.00 0.00 S ATOM 0 H CYS A 5 8.995 -12.968 -5.331 1.00 0.00 H new ATOM 0 HA CYS A 5 9.244 -11.412 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.199 -13.893 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.495 -13.483 -2.278 1.00 0.00 H new ATOM 66 N ALA A 6 11.919 -12.909 -4.167 1.00 0.00 N ATOM 67 CA ALA A 6 13.375 -12.853 -4.229 1.00 0.00 C ATOM 68 C ALA A 6 13.848 -11.411 -4.381 1.00 0.00 C ATOM 69 O ALA A 6 14.738 -10.962 -3.660 1.00 0.00 O ATOM 70 CB ALA A 6 13.881 -13.684 -5.408 1.00 0.00 C ATOM 0 H ALA A 6 11.502 -13.689 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 6 13.775 -13.260 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.969 -13.636 -5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 6 13.567 -14.720 -5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.468 -13.289 -6.336 1.00 0.00 H new ATOM 76 N VAL A 7 13.243 -10.690 -5.317 1.00 0.00 N ATOM 77 CA VAL A 7 13.607 -9.303 -5.547 1.00 0.00 C ATOM 78 C VAL A 7 13.287 -8.455 -4.322 1.00 0.00 C ATOM 79 O VAL A 7 14.098 -7.631 -3.897 1.00 0.00 O ATOM 80 CB VAL A 7 12.847 -8.766 -6.757 1.00 0.00 C ATOM 81 CG1 VAL A 7 13.017 -7.253 -6.824 1.00 0.00 C ATOM 82 CG2 VAL A 7 13.405 -9.399 -8.033 1.00 0.00 C ATOM 0 H VAL A 7 12.503 -11.042 -5.924 1.00 0.00 H new ATOM 0 HA VAL A 7 14.679 -9.251 -5.737 1.00 0.00 H new ATOM 0 HB VAL A 7 11.789 -9.013 -6.664 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.476 -6.864 -7.687 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.622 -6.802 -5.914 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.075 -7.010 -6.919 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.862 -9.015 -8.897 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.462 -9.152 -8.130 1.00 0.00 H new ATOM 0 HG23 VAL A 7 13.289 -10.482 -7.983 1.00 0.00 H new ATOM 92 N ALA A 8 12.101 -8.659 -3.756 1.00 0.00 N ATOM 93 CA ALA A 8 11.687 -7.904 -2.581 1.00 0.00 C ATOM 94 C ALA A 8 12.611 -8.199 -1.402 1.00 0.00 C ATOM 95 O ALA A 8 12.935 -7.307 -0.617 1.00 0.00 O ATOM 96 CB ALA A 8 10.248 -8.266 -2.206 1.00 0.00 C ATOM 0 H ALA A 8 11.415 -9.336 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 8 11.744 -6.841 -2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.947 -7.697 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.584 -8.027 -3.037 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.186 -9.332 -1.987 1.00 0.00 H new ATOM 102 N ALA A 9 13.031 -9.455 -1.282 1.00 0.00 N ATOM 103 CA ALA A 9 13.916 -9.853 -0.195 1.00 0.00 C ATOM 104 C ALA A 9 15.259 -9.140 -0.308 1.00 0.00 C ATOM 105 O ALA A 9 15.853 -8.747 0.697 1.00 0.00 O ATOM 106 CB ALA A 9 14.136 -11.367 -0.228 1.00 0.00 C ATOM 0 H ALA A 9 12.775 -10.209 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 9 13.448 -9.574 0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.799 -11.656 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.179 -11.876 -0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.587 -11.648 -1.179 1.00 0.00 H new HETATM 112 N DBU A 10 15.733 -8.974 -1.538 1.00 0.00 N HETATM 113 CA DBU A 10 16.966 -8.328 -1.766 1.00 0.00 C HETATM 114 CB DBU A 10 18.119 -8.836 -2.377 1.00 0.00 C HETATM 115 CG DBU A 10 18.260 -10.232 -2.932 1.00 0.00 C HETATM 116 C DBU A 10 16.928 -6.912 -1.243 1.00 0.00 C HETATM 117 O DBU A 10 17.652 -6.544 -0.318 1.00 0.00 O HETATM 0 HG3 DBU A 10 18.105 -10.958 -2.134 1.00 0.00 H new HETATM 0 HG2 DBU A 10 17.518 -10.389 -3.715 1.00 0.00 H new HETATM 0 HG1 DBU A 10 19.259 -10.359 -3.349 1.00 0.00 H new HETATM 0 HB DBU A 10 18.980 -8.173 -2.458 1.00 0.00 H new ATOM 123 N ALA A 11 16.065 -6.103 -1.848 1.00 0.00 N ATOM 124 CA ALA A 11 15.926 -4.710 -1.444 1.00 0.00 C ATOM 125 C ALA A 11 15.419 -4.618 -0.008 1.00 0.00 C ATOM 126 O ALA A 11 15.848 -3.755 0.758 1.00 0.00 O ATOM 127 CB ALA A 11 14.951 -3.990 -2.378 1.00 0.00 C ATOM 0 H ALA A 11 15.455 -6.386 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 11 16.905 -4.234 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.853 -2.949 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.328 -4.031 -3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.976 -4.476 -2.331 1.00 0.00 H new ATOM 133 N ALA A 12 14.504 -5.514 0.349 1.00 0.00 N ATOM 134 CA ALA A 12 13.946 -5.525 1.696 1.00 0.00 C ATOM 135 C ALA A 12 15.026 -5.848 2.725 1.00 0.00 C ATOM 136 O ALA A 12 15.037 -5.289 3.822 1.00 0.00 O ATOM 137 CB ALA A 12 12.825 -6.562 1.789 1.00 0.00 C ATOM 0 H ALA A 12 14.136 -6.236 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 12 13.544 -4.534 1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.414 -6.564 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.038 -6.312 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.223 -7.550 1.558 1.00 0.00 H new ATOM 143 N ALA A 13 15.930 -6.754 2.365 1.00 0.00 N ATOM 144 CA ALA A 13 17.006 -7.143 3.269 1.00 0.00 C ATOM 145 C ALA A 13 17.893 -5.945 3.595 1.00 0.00 C ATOM 146 O ALA A 13 18.270 -5.732 4.750 1.00 0.00 O ATOM 147 CB ALA A 13 17.852 -8.245 2.628 1.00 0.00 C ATOM 0 H ALA A 13 15.939 -7.229 1.462 1.00 0.00 H new ATOM 0 HA ALA A 13 16.562 -7.514 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.654 -8.531 3.309 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.225 -9.112 2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.281 -7.878 1.696 1.00 0.00 H new ATOM 153 N ALA A 14 18.219 -5.162 2.573 1.00 0.00 N ATOM 154 CA ALA A 14 19.059 -3.986 2.766 1.00 0.00 C ATOM 155 C ALA A 14 18.345 -2.958 3.635 1.00 0.00 C ATOM 156 O ALA A 14 18.972 -2.276 4.441 1.00 0.00 O ATOM 157 CB ALA A 14 19.416 -3.360 1.417 1.00 0.00 C ATOM 0 H ALA A 14 17.918 -5.318 1.611 1.00 0.00 H new ATOM 0 HA ALA A 14 19.975 -4.299 3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.043 -2.483 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.956 -4.087 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 14 18.503 -3.063 0.901 1.00 0.00 H new HETATM 162 N DHA A 15 17.031 -2.850 3.462 1.00 0.00 N HETATM 163 CA DHA A 15 16.278 -1.926 4.217 1.00 0.00 C HETATM 164 CB DHA A 15 15.085 -1.281 3.874 1.00 0.00 C HETATM 165 C DHA A 15 16.946 -1.683 5.550 1.00 0.00 C HETATM 166 O DHA A 15 17.175 -0.547 5.965 1.00 0.00 O HETATM 0 HB2 DHA A 15 14.620 -0.586 4.574 1.00 0.00 H new HETATM 0 HB1 DHA A 15 14.620 -1.473 2.907 1.00 0.00 H new HETATM 0 H DHA A 15 16.716 -3.126 2.532 1.00 0.00 H new ATOM 170 N ALA A 16 17.272 -2.780 6.228 1.00 0.00 N ATOM 171 CA ALA A 16 17.929 -2.696 7.528 1.00 0.00 C ATOM 172 C ALA A 16 19.451 -2.704 7.376 1.00 0.00 C ATOM 173 O ALA A 16 20.133 -1.793 7.845 1.00 0.00 O ATOM 174 CB ALA A 16 17.498 -3.873 8.407 1.00 0.00 C ATOM 0 H ALA A 16 17.094 -3.730 5.902 1.00 0.00 H new ATOM 0 HA ALA A 16 17.632 -1.758 7.997 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.992 -3.804 9.376 1.00 0.00 H new ATOM 0 HB2 ALA A 16 16.418 -3.845 8.548 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.777 -4.809 7.924 1.00 0.00 H new ATOM 180 N ALA A 17 19.976 -3.743 6.730 1.00 0.00 N ATOM 181 CA ALA A 17 21.421 -3.862 6.537 1.00 0.00 C ATOM 182 C ALA A 17 21.963 -2.701 5.709 1.00 0.00 C ATOM 183 O ALA A 17 22.962 -2.080 6.072 1.00 0.00 O ATOM 184 CB ALA A 17 21.746 -5.182 5.835 1.00 0.00 C ATOM 0 H ALA A 17 19.430 -4.508 6.335 1.00 0.00 H new ATOM 0 HA ALA A 17 21.895 -3.839 7.518 1.00 0.00 H new ATOM 0 HB1 ALA A 17 22.824 -5.264 5.695 1.00 0.00 H new ATOM 0 HB2 ALA A 17 21.395 -6.014 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 17 21.251 -5.210 4.864 1.00 0.00 H new ATOM 190 N CYS A 18 21.296 -2.413 4.597 1.00 0.00 N ATOM 191 CA CYS A 18 21.713 -1.324 3.724 1.00 0.00 C ATOM 192 C CYS A 18 21.622 0.011 4.452 1.00 0.00 C ATOM 193 O CYS A 18 22.500 0.864 4.320 1.00 0.00 O ATOM 194 CB CYS A 18 20.819 -1.290 2.483 1.00 0.00 C ATOM 195 SG CYS A 18 21.123 -2.760 1.470 1.00 0.00 S ATOM 0 H CYS A 18 20.468 -2.917 4.280 1.00 0.00 H new ATOM 0 HA CYS A 18 22.748 -1.492 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.771 -1.251 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 18 21.020 -0.389 1.903 1.00 0.00 H new ATOM 200 N GLY A 19 20.553 0.184 5.220 1.00 0.00 N ATOM 201 CA GLY A 19 20.355 1.419 5.969 1.00 0.00 C ATOM 202 C GLY A 19 21.456 1.607 7.008 1.00 0.00 C ATOM 203 O GLY A 19 21.945 2.717 7.215 1.00 0.00 O ATOM 0 H GLY A 19 19.815 -0.510 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 20.347 2.267 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.383 1.398 6.462 1.00 0.00 H new ATOM 207 N TRP A 20 21.840 0.514 7.660 1.00 0.00 N ATOM 208 CA TRP A 20 22.883 0.569 8.676 1.00 0.00 C ATOM 209 C TRP A 20 24.246 0.804 8.037 1.00 0.00 C ATOM 210 O TRP A 20 24.794 1.904 8.110 1.00 0.00 O ATOM 211 CB TRP A 20 22.915 -0.740 9.468 1.00 0.00 C ATOM 212 CG TRP A 20 21.631 -0.897 10.214 1.00 0.00 C ATOM 213 CD1 TRP A 20 20.458 -0.320 9.870 1.00 0.00 C ATOM 214 CD2 TRP A 20 21.367 -1.667 11.422 1.00 0.00 C ATOM 215 NE1 TRP A 20 19.495 -0.691 10.791 1.00 0.00 N ATOM 216 CE2 TRP A 20 20.004 -1.513 11.758 1.00 0.00 C ATOM 217 CE3 TRP A 20 22.163 -2.478 12.254 1.00 0.00 C ATOM 218 CZ2 TRP A 20 19.447 -2.129 12.866 1.00 0.00 C ATOM 219 CZ3 TRP A 20 21.599 -3.104 13.379 1.00 0.00 C ATOM 220 CH2 TRP A 20 20.240 -2.924 13.677 1.00 0.00 C ATOM 0 H TRP A 20 21.447 -0.414 7.504 1.00 0.00 H new ATOM 0 HA TRP A 20 22.659 1.398 9.348 1.00 0.00 H new ATOM 0 HB2 TRP A 20 23.062 -1.583 8.793 1.00 0.00 H new ATOM 0 HB3 TRP A 20 23.755 -0.738 10.163 1.00 0.00 H new ATOM 0 HD1 TRP A 20 20.299 0.324 9.018 1.00 0.00 H new ATOM 0 HE1 TRP A 20 18.522 -0.388 10.753 1.00 0.00 H new ATOM 0 HE3 TRP A 20 23.209 -2.619 12.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 18.401 -1.990 13.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 22.213 -3.725 14.015 1.00 0.00 H new ATOM 0 HH2 TRP A 20 19.810 -3.407 14.542 1.00 0.00 H new ATOM 231 N VAL A 21 24.782 -0.240 7.410 1.00 0.00 N ATOM 232 CA VAL A 21 26.082 -0.156 6.757 1.00 0.00 C ATOM 233 C VAL A 21 26.897 1.004 7.317 1.00 0.00 C ATOM 234 O VAL A 21 27.482 1.785 6.567 1.00 0.00 O ATOM 235 CB VAL A 21 25.896 0.029 5.252 1.00 0.00 C ATOM 236 CG1 VAL A 21 27.057 -0.632 4.512 1.00 0.00 C ATOM 237 CG2 VAL A 21 24.580 -0.617 4.815 1.00 0.00 C ATOM 0 H VAL A 21 24.334 -1.154 7.341 1.00 0.00 H new ATOM 0 HA VAL A 21 26.621 -1.084 6.948 1.00 0.00 H new ATOM 0 HB VAL A 21 25.872 1.093 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.926 -0.501 3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.995 -0.172 4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 21 27.080 -1.696 4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 21 24.449 -0.484 3.741 1.00 0.00 H new ATOM 0 HG22 VAL A 21 24.602 -1.681 5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 21 23.751 -0.146 5.343 1.00 0.00 H new ATOM 247 N GLY A 22 26.928 1.110 8.641 1.00 0.00 N ATOM 248 CA GLY A 22 27.670 2.180 9.297 1.00 0.00 C ATOM 249 C GLY A 22 29.164 1.880 9.306 1.00 0.00 C ATOM 250 O GLY A 22 29.960 2.662 9.827 1.00 0.00 O ATOM 0 H GLY A 22 26.451 0.472 9.278 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.488 3.123 8.782 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.313 2.301 10.320 1.00 0.00 H new ATOM 254 N GLY A 23 29.539 0.743 8.730 1.00 0.00 N ATOM 255 CA GLY A 23 30.943 0.351 8.682 1.00 0.00 C ATOM 256 C GLY A 23 31.569 0.718 7.342 1.00 0.00 C ATOM 257 O GLY A 23 32.424 1.600 7.267 1.00 0.00 O ATOM 0 H GLY A 23 28.897 0.082 8.293 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.489 0.841 9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.030 -0.723 8.846 1.00 0.00 H new ATOM 261 N GLY A 24 31.139 0.035 6.286 1.00 0.00 N ATOM 262 CA GLY A 24 31.668 0.298 4.952 1.00 0.00 C ATOM 263 C GLY A 24 31.322 1.710 4.494 1.00 0.00 C ATOM 264 O GLY A 24 32.131 2.379 3.850 1.00 0.00 O ATOM 0 H GLY A 24 30.432 -0.699 6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 24 32.750 0.168 4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 24 31.261 -0.427 4.247 1.00 0.00 H new ATOM 268 N ILE A 25 30.116 2.157 4.828 1.00 0.00 N ATOM 269 CA ILE A 25 29.674 3.490 4.443 1.00 0.00 C ATOM 270 C ILE A 25 30.510 4.554 5.144 1.00 0.00 C ATOM 271 O ILE A 25 30.898 5.554 4.540 1.00 0.00 O ATOM 272 CB ILE A 25 28.198 3.666 4.807 1.00 0.00 C ATOM 273 CG1 ILE A 25 27.549 4.649 3.833 1.00 0.00 C ATOM 274 CG2 ILE A 25 28.073 4.205 6.234 1.00 0.00 C ATOM 275 CD1 ILE A 25 28.233 6.012 3.950 1.00 0.00 C ATOM 0 H ILE A 25 29.432 1.619 5.361 1.00 0.00 H new ATOM 0 HA ILE A 25 29.800 3.604 3.366 1.00 0.00 H new ATOM 0 HB ILE A 25 27.696 2.701 4.744 1.00 0.00 H new ATOM 0 HG12 ILE A 25 27.633 4.275 2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.485 4.744 4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 25 27.020 4.328 6.486 1.00 0.00 H new ATOM 0 HG22 ILE A 25 28.533 3.503 6.930 1.00 0.00 H new ATOM 0 HG23 ILE A 25 28.577 5.169 6.304 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.770 6.712 3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 25 28.126 6.387 4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 25 29.291 5.910 3.710 1.00 0.00 H new ATOM 287 N PHE A 26 30.782 4.329 6.423 1.00 0.00 N ATOM 288 CA PHE A 26 31.575 5.273 7.203 1.00 0.00 C ATOM 289 C PHE A 26 32.965 5.430 6.596 1.00 0.00 C ATOM 290 O PHE A 26 33.461 6.544 6.437 1.00 0.00 O ATOM 291 CB PHE A 26 31.697 4.785 8.647 1.00 0.00 C ATOM 292 CG PHE A 26 32.505 5.778 9.447 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.934 6.998 9.831 1.00 0.00 C ATOM 294 CD2 PHE A 26 33.826 5.480 9.805 1.00 0.00 C ATOM 295 CE1 PHE A 26 32.684 7.919 10.572 1.00 0.00 C ATOM 296 CE2 PHE A 26 34.575 6.401 10.545 1.00 0.00 C ATOM 297 CZ PHE A 26 34.005 7.621 10.929 1.00 0.00 C ATOM 0 H PHE A 26 30.468 3.508 6.940 1.00 0.00 H new ATOM 0 HA PHE A 26 31.073 6.241 7.190 1.00 0.00 H new ATOM 0 HB2 PHE A 26 30.707 4.667 9.087 1.00 0.00 H new ATOM 0 HB3 PHE A 26 32.176 3.806 8.672 1.00 0.00 H new ATOM 0 HD1 PHE A 26 30.915 7.228 9.556 1.00 0.00 H new ATOM 0 HD2 PHE A 26 34.266 4.539 9.510 1.00 0.00 H new ATOM 0 HE1 PHE A 26 32.244 8.860 10.868 1.00 0.00 H new ATOM 0 HE2 PHE A 26 35.594 6.171 10.820 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.584 8.332 11.500 1.00 0.00 H new ATOM 307 N THR A 27 33.587 4.307 6.257 1.00 0.00 N ATOM 308 CA THR A 27 34.917 4.332 5.665 1.00 0.00 C ATOM 309 C THR A 27 34.873 4.968 4.282 1.00 0.00 C ATOM 310 O THR A 27 35.822 5.629 3.864 1.00 0.00 O ATOM 311 CB THR A 27 35.465 2.908 5.563 1.00 0.00 C ATOM 312 OG1 THR A 27 34.553 2.103 4.827 1.00 0.00 O ATOM 313 CG2 THR A 27 35.645 2.326 6.966 1.00 0.00 C ATOM 0 H THR A 27 33.194 3.374 6.381 1.00 0.00 H new ATOM 0 HA THR A 27 35.572 4.927 6.302 1.00 0.00 H new ATOM 0 HB THR A 27 36.429 2.925 5.054 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.712 2.591 4.704 1.00 0.00 H new ATOM 0 HG21 THR A 27 36.036 1.311 6.892 1.00 0.00 H new ATOM 0 HG22 THR A 27 36.345 2.944 7.529 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.683 2.308 7.479 1.00 0.00 H new ATOM 321 N GLY A 28 33.768 4.763 3.574 1.00 0.00 N ATOM 322 CA GLY A 28 33.620 5.325 2.237 1.00 0.00 C ATOM 323 C GLY A 28 33.585 6.849 2.280 1.00 0.00 C ATOM 324 O GLY A 28 34.248 7.516 1.487 1.00 0.00 O ATOM 0 H GLY A 28 32.970 4.218 3.899 1.00 0.00 H new ATOM 0 HA2 GLY A 28 34.447 4.995 1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.703 4.950 1.782 1.00 0.00 H new ATOM 328 N VAL A 29 32.807 7.396 3.210 1.00 0.00 N ATOM 329 CA VAL A 29 32.696 8.843 3.339 1.00 0.00 C ATOM 330 C VAL A 29 34.041 9.454 3.726 1.00 0.00 C ATOM 331 O VAL A 29 34.444 10.484 3.186 1.00 0.00 O ATOM 332 CB VAL A 29 31.641 9.187 4.396 1.00 0.00 C ATOM 333 CG1 VAL A 29 32.299 9.341 5.769 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.950 10.494 4.011 1.00 0.00 C ATOM 0 H VAL A 29 32.250 6.864 3.879 1.00 0.00 H new ATOM 0 HA VAL A 29 32.394 9.258 2.377 1.00 0.00 H new ATOM 0 HB VAL A 29 30.908 8.382 4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.539 9.585 6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.788 8.407 6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.039 10.141 5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.198 10.743 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.688 11.294 3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 29 30.469 10.379 3.039 1.00 0.00 H new HETATM 344 N DBU A 30 34.727 8.813 4.666 1.00 0.00 N HETATM 345 CA DBU A 30 35.981 9.279 5.111 1.00 0.00 C HETATM 346 CB DBU A 30 36.285 9.949 6.301 1.00 0.00 C HETATM 347 CG DBU A 30 35.273 10.302 7.363 1.00 0.00 C HETATM 348 C DBU A 30 37.061 8.966 4.103 1.00 0.00 C HETATM 349 O DBU A 30 37.992 9.744 3.893 1.00 0.00 O HETATM 0 HG3 DBU A 30 34.509 10.951 6.936 1.00 0.00 H new HETATM 0 HG2 DBU A 30 34.807 9.391 7.738 1.00 0.00 H new HETATM 0 HG1 DBU A 30 35.771 10.819 8.183 1.00 0.00 H new HETATM 0 HB DBU A 30 37.323 10.235 6.472 1.00 0.00 H new ATOM 355 N VAL A 31 36.938 7.808 3.466 1.00 0.00 N ATOM 356 CA VAL A 31 37.908 7.395 2.467 1.00 0.00 C ATOM 357 C VAL A 31 37.850 8.304 1.241 1.00 0.00 C ATOM 358 O VAL A 31 38.879 8.776 0.761 1.00 0.00 O ATOM 359 CB VAL A 31 37.632 5.949 2.058 1.00 0.00 C ATOM 360 CG1 VAL A 31 38.359 5.642 0.752 1.00 0.00 C ATOM 361 CG2 VAL A 31 38.145 5.007 3.150 1.00 0.00 C ATOM 0 H VAL A 31 36.180 7.144 3.624 1.00 0.00 H new ATOM 0 HA VAL A 31 38.906 7.470 2.898 1.00 0.00 H new ATOM 0 HB VAL A 31 36.560 5.809 1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 31 38.162 4.610 0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 31 38.004 6.314 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 31 39.431 5.782 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 31 37.949 3.974 2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 31 39.218 5.151 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 31 37.634 5.224 4.088 1.00 0.00 H new ATOM 371 N VAL A 32 36.644 8.549 0.738 1.00 0.00 N ATOM 372 CA VAL A 32 36.474 9.402 -0.432 1.00 0.00 C ATOM 373 C VAL A 32 36.877 10.835 -0.121 1.00 0.00 C ATOM 374 O VAL A 32 37.619 11.455 -0.878 1.00 0.00 O ATOM 375 CB VAL A 32 35.017 9.379 -0.879 1.00 0.00 C ATOM 376 CG1 VAL A 32 34.535 7.933 -0.970 1.00 0.00 C ATOM 377 CG2 VAL A 32 34.171 10.134 0.144 1.00 0.00 C ATOM 0 H VAL A 32 35.776 8.172 1.119 1.00 0.00 H new ATOM 0 HA VAL A 32 37.114 9.021 -1.228 1.00 0.00 H new ATOM 0 HB VAL A 32 34.924 9.852 -1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 32 33.493 7.916 -1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.145 7.391 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.622 7.458 0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 32 33.127 10.123 -0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 32 34.264 9.654 1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 32 34.518 11.165 0.213 1.00 0.00 H new ATOM 387 N VAL A 33 36.387 11.357 0.999 1.00 0.00 N ATOM 388 CA VAL A 33 36.715 12.721 1.384 1.00 0.00 C ATOM 389 C VAL A 33 38.213 12.944 1.281 1.00 0.00 C ATOM 390 O VAL A 33 38.682 13.676 0.411 1.00 0.00 O ATOM 391 CB VAL A 33 36.259 13.008 2.815 1.00 0.00 C ATOM 392 CG1 VAL A 33 36.530 11.796 3.708 1.00 0.00 C ATOM 393 CG2 VAL A 33 37.038 14.211 3.346 1.00 0.00 C ATOM 0 H VAL A 33 35.771 10.864 1.646 1.00 0.00 H new ATOM 0 HA VAL A 33 36.195 13.398 0.706 1.00 0.00 H new ATOM 0 HB VAL A 33 35.189 13.218 2.820 1.00 0.00 H new ATOM 0 HG11 VAL A 33 36.201 12.012 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 33 35.984 10.933 3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 33 37.598 11.578 3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 33 36.722 14.427 4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 33 38.105 13.987 3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 33 36.843 15.078 2.715 1.00 0.00 H new HETATM 403 N DAL A 34 38.965 12.305 2.167 1.00 0.00 N HETATM 404 CA DAL A 34 40.410 12.448 2.142 1.00 0.00 C HETATM 405 CB DAL A 34 40.813 13.708 2.879 1.00 0.00 C HETATM 406 C DAL A 34 40.878 12.503 0.699 1.00 0.00 C HETATM 407 O DAL A 34 41.673 13.361 0.314 1.00 0.00 O HETATM 0 HB3 DAL A 34 40.357 14.573 2.397 1.00 0.00 H new HETATM 0 HB2 DAL A 34 40.475 13.648 3.913 1.00 0.00 H new HETATM 0 HA DAL A 34 40.876 11.596 2.637 1.00 0.00 H new ATOM 412 N LEU A 35 40.354 11.580 -0.097 1.00 0.00 N ATOM 413 CA LEU A 35 40.684 11.513 -1.508 1.00 0.00 C ATOM 414 C LEU A 35 40.247 12.798 -2.199 1.00 0.00 C ATOM 415 O LEU A 35 40.975 13.355 -3.020 1.00 0.00 O ATOM 416 CB LEU A 35 39.966 10.315 -2.135 1.00 0.00 C ATOM 417 CG LEU A 35 40.838 9.063 -2.009 1.00 0.00 C ATOM 418 CD1 LEU A 35 42.209 9.341 -2.623 1.00 0.00 C ATOM 419 CD2 LEU A 35 41.017 8.686 -0.535 1.00 0.00 C ATOM 0 H LEU A 35 39.696 10.866 0.216 1.00 0.00 H new ATOM 0 HA LEU A 35 41.761 11.395 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 35 39.008 10.154 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 35 39.752 10.516 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 35 40.352 8.239 -2.531 1.00 0.00 H new ATOM 0 HD11 LEU A 35 42.834 8.452 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 35 42.091 9.599 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 35 42.682 10.170 -2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 35 41.639 7.794 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 35 41.497 9.509 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 35 40.042 8.487 -0.089 1.00 0.00 H new ATOM 431 N LYS A 36 39.056 13.269 -1.850 1.00 0.00 N ATOM 432 CA LYS A 36 38.534 14.497 -2.427 1.00 0.00 C ATOM 433 C LYS A 36 39.389 15.689 -2.013 1.00 0.00 C ATOM 434 O LYS A 36 39.720 16.539 -2.840 1.00 0.00 O ATOM 435 CB LYS A 36 37.090 14.722 -1.974 1.00 0.00 C ATOM 436 CG LYS A 36 36.199 13.598 -2.509 1.00 0.00 C ATOM 437 CD LYS A 36 36.173 13.643 -4.037 1.00 0.00 C ATOM 438 CE LYS A 36 35.283 12.518 -4.565 1.00 0.00 C ATOM 439 NZ LYS A 36 35.243 12.572 -6.054 1.00 0.00 N1+ ATOM 0 H LYS A 36 38.438 12.821 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 36 38.561 14.402 -3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 36 37.041 14.751 -0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 36 36.732 15.686 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 36 36.573 12.632 -2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 36 35.188 13.704 -2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 36 35.797 14.608 -4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 36 37.183 13.537 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 36 35.666 11.552 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 36 34.276 12.616 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 34.637 11.806 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 34.858 13.489 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 36.205 12.458 -6.431 1.00 0.00 H new ATOM 453 N HIS A 37 39.748 15.754 -0.728 1.00 0.00 N ATOM 454 CA HIS A 37 40.570 16.863 -0.244 1.00 0.00 C ATOM 455 C HIS A 37 40.583 16.967 1.282 1.00 0.00 C ATOM 456 O HIS A 37 39.799 17.718 1.860 1.00 0.00 O ATOM 457 CB HIS A 37 40.050 18.190 -0.799 1.00 0.00 C ATOM 458 CG HIS A 37 38.583 18.082 -1.114 1.00 0.00 C ATOM 459 ND1 HIS A 37 37.590 17.278 -0.608 1.00 0.00 N flip ATOM 460 CD2 HIS A 37 37.973 18.879 -2.070 1.00 0.00 C flip ATOM 461 CE1 HIS A 37 36.384 17.572 -1.238 1.00 0.00 C flip ATOM 462 NE2 HIS A 37 36.672 18.543 -2.109 1.00 0.00 N flip ATOM 0 H HIS A 37 39.489 15.068 -0.019 1.00 0.00 H new ATOM 0 HA HIS A 37 41.584 16.662 -0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 37 40.216 18.986 -0.073 1.00 0.00 H new ATOM 0 HB3 HIS A 37 40.604 18.458 -1.699 1.00 0.00 H new ATOM 0 HD2 HIS A 37 38.455 19.633 -2.674 1.00 0.00 H new ATOM 0 HE1 HIS A 37 35.422 17.114 -1.061 1.00 0.00 H new ATOM 0 HE2 HIS A 37 35.988 18.977 -2.729 1.00 0.00 H new ATOM 470 N CYS A 38 41.477 16.231 1.932 1.00 0.00 N ATOM 471 CA CYS A 38 41.573 16.285 3.386 1.00 0.00 C ATOM 472 C CYS A 38 41.816 17.714 3.862 1.00 0.00 C ATOM 473 O CYS A 38 40.998 18.212 4.618 1.00 0.00 O ATOM 474 CB CYS A 38 42.711 15.380 3.846 1.00 0.00 C ATOM 475 SG CYS A 38 42.621 13.829 2.923 1.00 0.00 S ATOM 476 OXT CYS A 38 42.814 18.290 3.463 1.00 0.00 O ATOM 0 H CYS A 38 42.138 15.597 1.483 1.00 0.00 H new ATOM 0 HA CYS A 38 40.632 15.942 3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 38 43.672 15.865 3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.634 15.189 4.916 1.00 0.00 H new TER 481 CYS A 38