USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 2 DBU H : 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 81:sc= 0.934 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.0381 X(o=-0.038,f=-0.038) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 10.552 -11.997 -9.885 1.00 0.00 N HETATM 2 CA ABA A 1 9.533 -12.917 -9.310 1.00 0.00 C HETATM 3 C ABA A 1 8.390 -12.085 -8.764 1.00 0.00 C HETATM 4 O ABA A 1 7.512 -12.558 -8.049 1.00 0.00 O HETATM 5 CB ABA A 1 10.219 -13.844 -8.291 1.00 0.00 C HETATM 6 CG ABA A 1 9.375 -14.093 -7.048 1.00 0.00 C HETATM 0 HN2 ABA A 1 11.402 -12.375 -10.304 1.00 0.00 H new HETATM 0 HG3 ABA A 1 8.432 -14.559 -7.336 1.00 0.00 H new HETATM 0 HG2 ABA A 1 9.174 -13.145 -6.549 1.00 0.00 H new HETATM 0 HG1 ABA A 1 9.914 -14.754 -6.369 1.00 0.00 H new HETATM 0 HB2 ABA A 1 10.442 -14.798 -8.769 1.00 0.00 H new HETATM 0 HA ABA A 1 9.092 -13.579 -10.055 1.00 0.00 H new HETATM 0 H ABA A 1 10.400 -10.989 -9.860 1.00 0.00 H new HETATM 15 N DBU A 2 8.387 -10.825 -9.175 1.00 0.00 N HETATM 16 CA DBU A 2 7.392 -9.906 -8.821 1.00 0.00 C HETATM 17 CB DBU A 2 6.552 -9.219 -9.704 1.00 0.00 C HETATM 18 CG DBU A 2 6.555 -9.341 -11.202 1.00 0.00 C HETATM 19 C DBU A 2 7.295 -9.709 -7.332 1.00 0.00 C HETATM 20 O DBU A 2 8.293 -9.425 -6.671 1.00 0.00 O HETATM 0 HG3 DBU A 2 7.533 -9.053 -11.589 1.00 0.00 H new HETATM 0 HG2 DBU A 2 6.343 -10.372 -11.483 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.792 -8.686 -11.622 1.00 0.00 H new HETATM 0 HB DBU A 2 5.829 -8.532 -9.265 1.00 0.00 H new ATOM 26 N PRO A 3 6.119 -9.845 -6.780 1.00 0.00 N ATOM 27 CA PRO A 3 5.893 -9.669 -5.323 1.00 0.00 C ATOM 28 C PRO A 3 6.787 -10.580 -4.484 1.00 0.00 C ATOM 29 O PRO A 3 7.411 -10.138 -3.520 1.00 0.00 O ATOM 30 CB PRO A 3 4.418 -10.039 -5.150 1.00 0.00 C ATOM 31 CG PRO A 3 3.795 -9.854 -6.478 1.00 0.00 C ATOM 32 CD PRO A 3 4.871 -10.189 -7.478 1.00 0.00 C ATOM 0 HA PRO A 3 6.132 -8.660 -4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.311 -11.069 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.941 -9.404 -4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.930 -10.506 -6.600 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.444 -8.830 -6.608 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.845 -11.243 -7.755 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.756 -9.615 -8.397 1.00 0.00 H new ATOM 40 N VAL A 4 6.848 -11.853 -4.863 1.00 0.00 N ATOM 41 CA VAL A 4 7.671 -12.813 -4.141 1.00 0.00 C ATOM 42 C VAL A 4 9.145 -12.439 -4.259 1.00 0.00 C ATOM 43 O VAL A 4 9.884 -12.489 -3.278 1.00 0.00 O ATOM 44 CB VAL A 4 7.442 -14.223 -4.693 1.00 0.00 C ATOM 45 CG1 VAL A 4 8.448 -15.191 -4.064 1.00 0.00 C ATOM 46 CG2 VAL A 4 6.023 -14.679 -4.355 1.00 0.00 C ATOM 0 H VAL A 4 6.341 -12.240 -5.659 1.00 0.00 H new ATOM 0 HA VAL A 4 7.387 -12.795 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 4 7.575 -14.212 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.283 -16.194 -4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.461 -14.869 -4.303 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.316 -15.200 -2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.860 -15.683 -4.748 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.891 -14.687 -3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.304 -13.993 -4.803 1.00 0.00 H new ATOM 56 N CYS A 5 9.568 -12.064 -5.467 1.00 0.00 N ATOM 57 CA CYS A 5 10.955 -11.685 -5.691 1.00 0.00 C ATOM 58 C CYS A 5 11.271 -10.358 -5.019 1.00 0.00 C ATOM 59 O CYS A 5 12.338 -10.188 -4.429 1.00 0.00 O ATOM 60 CB CYS A 5 11.218 -11.580 -7.189 1.00 0.00 C ATOM 61 SG CYS A 5 11.824 -13.167 -7.799 1.00 0.00 S ATOM 0 H CYS A 5 8.974 -12.016 -6.295 1.00 0.00 H new ATOM 0 HA CYS A 5 11.598 -12.450 -5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.303 -11.301 -7.712 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.950 -10.797 -7.388 1.00 0.00 H new ATOM 66 N ALA A 6 10.338 -9.420 -5.116 1.00 0.00 N ATOM 67 CA ALA A 6 10.526 -8.107 -4.517 1.00 0.00 C ATOM 68 C ALA A 6 10.628 -8.219 -2.998 1.00 0.00 C ATOM 69 O ALA A 6 11.450 -7.549 -2.374 1.00 0.00 O ATOM 70 CB ALA A 6 9.355 -7.193 -4.886 1.00 0.00 C ATOM 0 H ALA A 6 9.449 -9.543 -5.601 1.00 0.00 H new ATOM 0 HA ALA A 6 11.454 -7.683 -4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.503 -6.212 -4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.302 -7.089 -5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.425 -7.626 -4.517 1.00 0.00 H new ATOM 76 N VAL A 7 9.790 -9.070 -2.409 1.00 0.00 N ATOM 77 CA VAL A 7 9.801 -9.255 -0.966 1.00 0.00 C ATOM 78 C VAL A 7 11.140 -9.823 -0.507 1.00 0.00 C ATOM 79 O VAL A 7 11.738 -9.332 0.450 1.00 0.00 O ATOM 80 CB VAL A 7 8.675 -10.208 -0.564 1.00 0.00 C ATOM 81 CG1 VAL A 7 8.854 -10.616 0.895 1.00 0.00 C ATOM 82 CG2 VAL A 7 7.324 -9.507 -0.732 1.00 0.00 C ATOM 0 H VAL A 7 9.102 -9.636 -2.906 1.00 0.00 H new ATOM 0 HA VAL A 7 9.652 -8.286 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 7 8.706 -11.093 -1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.052 -11.296 1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.815 -11.116 1.018 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.823 -9.729 1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.523 -10.188 -0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.292 -8.621 -0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.194 -9.212 -1.773 1.00 0.00 H new ATOM 92 N ALA A 8 11.607 -10.860 -1.196 1.00 0.00 N ATOM 93 CA ALA A 8 12.879 -11.485 -0.849 1.00 0.00 C ATOM 94 C ALA A 8 14.037 -10.524 -1.101 1.00 0.00 C ATOM 95 O ALA A 8 14.977 -10.447 -0.310 1.00 0.00 O ATOM 96 CB ALA A 8 13.079 -12.757 -1.673 1.00 0.00 C ATOM 0 H ALA A 8 11.128 -11.282 -1.991 1.00 0.00 H new ATOM 0 HA ALA A 8 12.859 -11.739 0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.031 -13.217 -1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.268 -13.456 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.080 -12.507 -2.734 1.00 0.00 H new ATOM 102 N ALA A 9 13.959 -9.792 -2.209 1.00 0.00 N ATOM 103 CA ALA A 9 15.005 -8.838 -2.558 1.00 0.00 C ATOM 104 C ALA A 9 15.078 -7.722 -1.522 1.00 0.00 C ATOM 105 O ALA A 9 16.160 -7.230 -1.202 1.00 0.00 O ATOM 106 CB ALA A 9 14.729 -8.241 -3.940 1.00 0.00 C ATOM 0 H ALA A 9 13.188 -9.841 -2.875 1.00 0.00 H new ATOM 0 HA ALA A 9 15.960 -9.364 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.515 -7.530 -4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.708 -9.038 -4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.766 -7.730 -3.930 1.00 0.00 H new HETATM 112 N DBU A 10 13.921 -7.326 -1.004 1.00 0.00 N HETATM 113 CA DBU A 10 13.861 -6.302 -0.037 1.00 0.00 C HETATM 114 CB DBU A 10 13.271 -5.037 -0.138 1.00 0.00 C HETATM 115 CG DBU A 10 12.557 -4.512 -1.359 1.00 0.00 C HETATM 116 C DBU A 10 14.554 -6.732 1.236 1.00 0.00 C HETATM 117 O DBU A 10 15.355 -5.999 1.815 1.00 0.00 O HETATM 0 HG3 DBU A 10 13.246 -4.494 -2.204 1.00 0.00 H new HETATM 0 HG2 DBU A 10 11.713 -5.160 -1.593 1.00 0.00 H new HETATM 0 HG1 DBU A 10 12.196 -3.502 -1.163 1.00 0.00 H new HETATM 0 HB DBU A 10 13.332 -4.382 0.731 1.00 0.00 H new ATOM 123 N ALA A 11 14.236 -7.946 1.676 1.00 0.00 N ATOM 124 CA ALA A 11 14.832 -8.484 2.894 1.00 0.00 C ATOM 125 C ALA A 11 16.345 -8.585 2.751 1.00 0.00 C ATOM 126 O ALA A 11 17.088 -8.297 3.691 1.00 0.00 O ATOM 127 CB ALA A 11 14.252 -9.869 3.189 1.00 0.00 C ATOM 0 H ALA A 11 13.576 -8.570 1.213 1.00 0.00 H new ATOM 0 HA ALA A 11 14.602 -7.809 3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.701 -10.265 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.173 -9.791 3.321 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.468 -10.539 2.357 1.00 0.00 H new ATOM 133 N ALA A 12 16.799 -8.993 1.571 1.00 0.00 N ATOM 134 CA ALA A 12 18.229 -9.125 1.318 1.00 0.00 C ATOM 135 C ALA A 12 18.806 -7.809 0.804 1.00 0.00 C ATOM 136 O ALA A 12 20.020 -7.604 0.823 1.00 0.00 O ATOM 137 CB ALA A 12 18.477 -10.231 0.291 1.00 0.00 C ATOM 0 H ALA A 12 16.203 -9.236 0.780 1.00 0.00 H new ATOM 0 HA ALA A 12 18.723 -9.383 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.547 -10.324 0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.091 -11.176 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 12 17.969 -9.983 -0.641 1.00 0.00 H new ATOM 143 N ALA A 13 17.929 -6.921 0.345 1.00 0.00 N ATOM 144 CA ALA A 13 18.365 -5.628 -0.173 1.00 0.00 C ATOM 145 C ALA A 13 19.019 -4.800 0.930 1.00 0.00 C ATOM 146 O ALA A 13 20.098 -4.235 0.741 1.00 0.00 O ATOM 147 CB ALA A 13 17.168 -4.867 -0.743 1.00 0.00 C ATOM 0 H ALA A 13 16.920 -7.071 0.321 1.00 0.00 H new ATOM 0 HA ALA A 13 19.097 -5.801 -0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 13 17.500 -3.903 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.720 -5.446 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 13 16.429 -4.709 0.043 1.00 0.00 H new ATOM 153 N ALA A 14 18.360 -4.735 2.083 1.00 0.00 N ATOM 154 CA ALA A 14 18.888 -3.975 3.210 1.00 0.00 C ATOM 155 C ALA A 14 20.190 -4.597 3.711 1.00 0.00 C ATOM 156 O ALA A 14 21.113 -3.889 4.104 1.00 0.00 O ATOM 157 CB ALA A 14 17.858 -3.934 4.343 1.00 0.00 C ATOM 0 H ALA A 14 17.467 -5.195 2.261 1.00 0.00 H new ATOM 0 HA ALA A 14 19.093 -2.958 2.877 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.261 -3.364 5.180 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.944 -3.458 3.987 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.635 -4.950 4.669 1.00 0.00 H new HETATM 162 N DHA A 15 20.258 -5.925 3.692 1.00 0.00 N HETATM 163 CA DHA A 15 21.419 -6.599 4.134 1.00 0.00 C HETATM 164 CB DHA A 15 21.548 -7.927 4.558 1.00 0.00 C HETATM 165 C DHA A 15 22.617 -5.678 4.107 1.00 0.00 C HETATM 166 O DHA A 15 23.175 -5.313 5.142 1.00 0.00 O HETATM 0 HB2 DHA A 15 22.520 -8.307 4.873 1.00 0.00 H new HETATM 0 HB1 DHA A 15 20.676 -8.581 4.573 1.00 0.00 H new HETATM 0 H DHA A 15 19.366 -6.417 3.655 1.00 0.00 H new ATOM 170 N ALA A 16 23.009 -5.289 2.899 1.00 0.00 N ATOM 171 CA ALA A 16 24.143 -4.386 2.726 1.00 0.00 C ATOM 172 C ALA A 16 23.681 -2.931 2.702 1.00 0.00 C ATOM 173 O ALA A 16 24.293 -2.066 3.329 1.00 0.00 O ATOM 174 CB ALA A 16 24.878 -4.712 1.427 1.00 0.00 C ATOM 0 H ALA A 16 22.563 -5.582 2.030 1.00 0.00 H new ATOM 0 HA ALA A 16 24.819 -4.523 3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.722 -4.033 1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 16 25.240 -5.739 1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.196 -4.596 0.584 1.00 0.00 H new ATOM 180 N ALA A 17 22.605 -2.666 1.967 1.00 0.00 N ATOM 181 CA ALA A 17 22.078 -1.308 1.857 1.00 0.00 C ATOM 182 C ALA A 17 21.623 -0.785 3.218 1.00 0.00 C ATOM 183 O ALA A 17 21.968 0.330 3.613 1.00 0.00 O ATOM 184 CB ALA A 17 20.902 -1.286 0.881 1.00 0.00 C ATOM 0 H ALA A 17 22.083 -3.368 1.442 1.00 0.00 H new ATOM 0 HA ALA A 17 22.875 -0.662 1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 17 20.513 -0.271 0.803 1.00 0.00 H new ATOM 0 HB2 ALA A 17 21.237 -1.623 -0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 17 20.116 -1.949 1.243 1.00 0.00 H new ATOM 190 N CYS A 18 20.845 -1.595 3.926 1.00 0.00 N ATOM 191 CA CYS A 18 20.345 -1.206 5.237 1.00 0.00 C ATOM 192 C CYS A 18 21.505 -0.916 6.186 1.00 0.00 C ATOM 193 O CYS A 18 21.529 0.119 6.851 1.00 0.00 O ATOM 194 CB CYS A 18 19.485 -2.333 5.819 1.00 0.00 C ATOM 195 SG CYS A 18 17.832 -2.280 5.082 1.00 0.00 S ATOM 0 H CYS A 18 20.548 -2.520 3.616 1.00 0.00 H new ATOM 0 HA CYS A 18 19.743 -0.304 5.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.951 -3.298 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.415 -2.228 6.902 1.00 0.00 H new ATOM 200 N GLY A 19 22.469 -1.833 6.239 1.00 0.00 N ATOM 201 CA GLY A 19 23.629 -1.657 7.106 1.00 0.00 C ATOM 202 C GLY A 19 24.520 -0.527 6.602 1.00 0.00 C ATOM 203 O GLY A 19 25.038 0.267 7.387 1.00 0.00 O ATOM 0 H GLY A 19 22.470 -2.697 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.299 -1.439 8.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.200 -2.584 7.148 1.00 0.00 H new ATOM 207 N TRP A 20 24.693 -0.464 5.286 1.00 0.00 N ATOM 208 CA TRP A 20 25.522 0.573 4.682 1.00 0.00 C ATOM 209 C TRP A 20 24.943 1.957 4.955 1.00 0.00 C ATOM 210 O TRP A 20 25.683 2.913 5.186 1.00 0.00 O ATOM 211 CB TRP A 20 25.626 0.348 3.173 1.00 0.00 C ATOM 212 CG TRP A 20 26.545 -0.798 2.896 1.00 0.00 C ATOM 213 CD1 TRP A 20 26.770 -1.838 3.732 1.00 0.00 C ATOM 214 CD2 TRP A 20 27.369 -1.038 1.720 1.00 0.00 C ATOM 215 NE1 TRP A 20 27.681 -2.698 3.135 1.00 0.00 N ATOM 216 CE2 TRP A 20 28.073 -2.250 1.904 1.00 0.00 C ATOM 217 CE3 TRP A 20 27.573 -0.335 0.523 1.00 0.00 C ATOM 218 CZ2 TRP A 20 28.944 -2.746 0.948 1.00 0.00 C ATOM 219 CZ3 TRP A 20 28.455 -0.837 -0.449 1.00 0.00 C ATOM 220 CH2 TRP A 20 29.137 -2.042 -0.229 1.00 0.00 C ATOM 0 H TRP A 20 24.274 -1.114 4.621 1.00 0.00 H new ATOM 0 HA TRP A 20 26.516 0.517 5.126 1.00 0.00 H new ATOM 0 HB2 TRP A 20 24.639 0.144 2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.997 1.250 2.686 1.00 0.00 H new ATOM 0 HD1 TRP A 20 26.316 -1.976 4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 20 28.018 -3.560 3.563 1.00 0.00 H new ATOM 0 HE3 TRP A 20 27.051 0.594 0.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 29.469 -3.674 1.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 28.608 -0.292 -1.369 1.00 0.00 H new ATOM 0 HH2 TRP A 20 29.815 -2.422 -0.979 1.00 0.00 H new ATOM 231 N VAL A 21 23.619 2.058 4.926 1.00 0.00 N ATOM 232 CA VAL A 21 22.958 3.333 5.168 1.00 0.00 C ATOM 233 C VAL A 21 23.298 3.854 6.560 1.00 0.00 C ATOM 234 O VAL A 21 23.064 3.180 7.562 1.00 0.00 O ATOM 235 CB VAL A 21 21.444 3.156 5.048 1.00 0.00 C ATOM 236 CG1 VAL A 21 20.742 4.417 5.541 1.00 0.00 C ATOM 237 CG2 VAL A 21 21.069 2.906 3.584 1.00 0.00 C ATOM 0 H VAL A 21 22.988 1.279 4.739 1.00 0.00 H new ATOM 0 HA VAL A 21 23.305 4.053 4.427 1.00 0.00 H new ATOM 0 HB VAL A 21 21.133 2.305 5.653 1.00 0.00 H new ATOM 0 HG11 VAL A 21 19.663 4.290 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 21 21.004 4.595 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 21 21.056 5.268 4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 21 19.989 2.780 3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 21 21.383 3.756 2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 21 21.568 2.004 3.230 1.00 0.00 H new ATOM 247 N GLY A 22 23.853 5.060 6.609 1.00 0.00 N ATOM 248 CA GLY A 22 24.224 5.670 7.880 1.00 0.00 C ATOM 249 C GLY A 22 25.463 4.997 8.462 1.00 0.00 C ATOM 250 O GLY A 22 26.079 5.511 9.397 1.00 0.00 O ATOM 0 H GLY A 22 24.055 5.631 5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 22 24.416 6.733 7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.396 5.588 8.584 1.00 0.00 H new ATOM 254 N GLY A 23 25.821 3.845 7.905 1.00 0.00 N ATOM 255 CA GLY A 23 26.990 3.110 8.378 1.00 0.00 C ATOM 256 C GLY A 23 28.028 2.962 7.273 1.00 0.00 C ATOM 257 O GLY A 23 29.125 3.515 7.358 1.00 0.00 O ATOM 0 H GLY A 23 25.324 3.402 7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.431 3.630 9.228 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.686 2.124 8.730 1.00 0.00 H new ATOM 261 N GLY A 24 27.675 2.210 6.237 1.00 0.00 N ATOM 262 CA GLY A 24 28.582 1.993 5.117 1.00 0.00 C ATOM 263 C GLY A 24 28.875 3.302 4.392 1.00 0.00 C ATOM 264 O GLY A 24 29.995 3.532 3.937 1.00 0.00 O ATOM 0 H GLY A 24 26.773 1.743 6.149 1.00 0.00 H new ATOM 0 HA2 GLY A 24 29.513 1.556 5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 24 28.143 1.278 4.421 1.00 0.00 H new ATOM 268 N ILE A 25 27.863 4.158 4.286 1.00 0.00 N ATOM 269 CA ILE A 25 28.028 5.438 3.610 1.00 0.00 C ATOM 270 C ILE A 25 29.009 6.327 4.371 1.00 0.00 C ATOM 271 O ILE A 25 29.882 6.958 3.775 1.00 0.00 O ATOM 272 CB ILE A 25 26.672 6.143 3.502 1.00 0.00 C ATOM 273 CG1 ILE A 25 26.653 7.025 2.254 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.439 7.010 4.743 1.00 0.00 C ATOM 275 CD1 ILE A 25 27.664 8.161 2.417 1.00 0.00 C ATOM 0 H ILE A 25 26.928 3.990 4.657 1.00 0.00 H new ATOM 0 HA ILE A 25 28.426 5.255 2.612 1.00 0.00 H new ATOM 0 HB ILE A 25 25.883 5.395 3.432 1.00 0.00 H new ATOM 0 HG12 ILE A 25 26.896 6.432 1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.654 7.432 2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.474 7.509 4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.449 6.381 5.633 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.229 7.757 4.818 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.651 8.790 1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 25 27.401 8.760 3.289 1.00 0.00 H new ATOM 0 HD13 ILE A 25 28.662 7.744 2.551 1.00 0.00 H new ATOM 287 N PHE A 26 28.858 6.366 5.689 1.00 0.00 N ATOM 288 CA PHE A 26 29.736 7.176 6.527 1.00 0.00 C ATOM 289 C PHE A 26 31.179 6.697 6.409 1.00 0.00 C ATOM 290 O PHE A 26 32.100 7.500 6.267 1.00 0.00 O ATOM 291 CB PHE A 26 29.285 7.099 7.989 1.00 0.00 C ATOM 292 CG PHE A 26 30.181 7.969 8.838 1.00 0.00 C ATOM 293 CD1 PHE A 26 30.046 9.362 8.799 1.00 0.00 C ATOM 294 CD2 PHE A 26 31.146 7.383 9.666 1.00 0.00 C ATOM 295 CE1 PHE A 26 30.876 10.169 9.587 1.00 0.00 C ATOM 296 CE2 PHE A 26 31.975 8.189 10.454 1.00 0.00 C ATOM 297 CZ PHE A 26 31.841 9.582 10.414 1.00 0.00 C ATOM 0 H PHE A 26 28.141 5.850 6.199 1.00 0.00 H new ATOM 0 HA PHE A 26 29.680 8.210 6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 26 28.250 7.427 8.079 1.00 0.00 H new ATOM 0 HB3 PHE A 26 29.324 6.067 8.339 1.00 0.00 H new ATOM 0 HD1 PHE A 26 29.301 9.814 8.161 1.00 0.00 H new ATOM 0 HD2 PHE A 26 31.251 6.309 9.696 1.00 0.00 H new ATOM 0 HE1 PHE A 26 30.772 11.244 9.557 1.00 0.00 H new ATOM 0 HE2 PHE A 26 32.719 7.736 11.093 1.00 0.00 H new ATOM 0 HZ PHE A 26 32.482 10.204 11.021 1.00 0.00 H new ATOM 307 N THR A 27 31.367 5.382 6.464 1.00 0.00 N ATOM 308 CA THR A 27 32.704 4.809 6.364 1.00 0.00 C ATOM 309 C THR A 27 33.328 5.154 5.017 1.00 0.00 C ATOM 310 O THR A 27 34.479 5.577 4.951 1.00 0.00 O ATOM 311 CB THR A 27 32.631 3.286 6.522 1.00 0.00 C ATOM 312 OG1 THR A 27 31.864 2.967 7.676 1.00 0.00 O ATOM 313 CG2 THR A 27 34.042 2.715 6.673 1.00 0.00 C ATOM 0 H THR A 27 30.618 4.699 6.576 1.00 0.00 H new ATOM 0 HA THR A 27 33.323 5.226 7.158 1.00 0.00 H new ATOM 0 HB THR A 27 32.160 2.853 5.639 1.00 0.00 H new ATOM 0 HG1 THR A 27 30.910 3.026 7.461 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.986 1.632 6.785 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.630 2.958 5.788 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.517 3.147 7.554 1.00 0.00 H new ATOM 321 N GLY A 28 32.560 4.979 3.948 1.00 0.00 N ATOM 322 CA GLY A 28 33.053 5.286 2.610 1.00 0.00 C ATOM 323 C GLY A 28 33.315 6.783 2.469 1.00 0.00 C ATOM 324 O GLY A 28 34.283 7.195 1.827 1.00 0.00 O ATOM 0 H GLY A 28 31.602 4.630 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.971 4.730 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.324 4.966 1.865 1.00 0.00 H new ATOM 328 N VAL A 29 32.449 7.591 3.076 1.00 0.00 N ATOM 329 CA VAL A 29 32.596 9.039 3.021 1.00 0.00 C ATOM 330 C VAL A 29 33.858 9.481 3.752 1.00 0.00 C ATOM 331 O VAL A 29 34.601 10.329 3.262 1.00 0.00 O ATOM 332 CB VAL A 29 31.375 9.710 3.649 1.00 0.00 C ATOM 333 CG1 VAL A 29 31.687 11.175 3.930 1.00 0.00 C ATOM 334 CG2 VAL A 29 30.194 9.626 2.680 1.00 0.00 C ATOM 0 H VAL A 29 31.642 7.267 3.609 1.00 0.00 H new ATOM 0 HA VAL A 29 32.677 9.337 1.976 1.00 0.00 H new ATOM 0 HB VAL A 29 31.124 9.204 4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.816 11.653 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.531 11.242 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.938 11.679 2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.322 10.104 3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.450 10.134 1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.968 8.580 2.472 1.00 0.00 H new HETATM 344 N DBU A 30 34.091 8.902 4.926 1.00 0.00 N HETATM 345 CA DBU A 30 35.226 9.228 5.698 1.00 0.00 C HETATM 346 CB DBU A 30 35.298 10.070 6.816 1.00 0.00 C HETATM 347 CG DBU A 30 34.127 10.808 7.419 1.00 0.00 C HETATM 348 C DBU A 30 36.461 8.532 5.172 1.00 0.00 C HETATM 349 O DBU A 30 37.564 9.080 5.165 1.00 0.00 O HETATM 0 HG3 DBU A 30 33.697 11.478 6.675 1.00 0.00 H new HETATM 0 HG2 DBU A 30 33.372 10.091 7.741 1.00 0.00 H new HETATM 0 HG1 DBU A 30 34.466 11.388 8.277 1.00 0.00 H new HETATM 0 HB DBU A 30 36.273 10.202 7.286 1.00 0.00 H new ATOM 355 N VAL A 31 36.273 7.295 4.724 1.00 0.00 N ATOM 356 CA VAL A 31 37.377 6.516 4.188 1.00 0.00 C ATOM 357 C VAL A 31 37.868 7.112 2.870 1.00 0.00 C ATOM 358 O VAL A 31 39.069 7.285 2.668 1.00 0.00 O ATOM 359 CB VAL A 31 36.932 5.072 3.966 1.00 0.00 C ATOM 360 CG1 VAL A 31 37.997 4.335 3.159 1.00 0.00 C ATOM 361 CG2 VAL A 31 36.752 4.378 5.318 1.00 0.00 C ATOM 0 H VAL A 31 35.373 6.816 4.722 1.00 0.00 H new ATOM 0 HA VAL A 31 38.196 6.538 4.906 1.00 0.00 H new ATOM 0 HB VAL A 31 35.987 5.062 3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 31 37.683 3.304 2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 31 38.130 4.828 2.196 1.00 0.00 H new ATOM 0 HG13 VAL A 31 38.940 4.346 3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 31 36.434 3.348 5.159 1.00 0.00 H new ATOM 0 HG22 VAL A 31 37.698 4.387 5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 31 35.996 4.905 5.900 1.00 0.00 H new ATOM 371 N VAL A 32 36.931 7.423 1.974 1.00 0.00 N ATOM 372 CA VAL A 32 37.287 7.995 0.683 1.00 0.00 C ATOM 373 C VAL A 32 37.924 9.366 0.855 1.00 0.00 C ATOM 374 O VAL A 32 38.988 9.629 0.307 1.00 0.00 O ATOM 375 CB VAL A 32 36.030 8.120 -0.182 1.00 0.00 C ATOM 376 CG1 VAL A 32 36.340 8.969 -1.408 1.00 0.00 C ATOM 377 CG2 VAL A 32 35.569 6.730 -0.628 1.00 0.00 C ATOM 0 H VAL A 32 35.930 7.289 2.119 1.00 0.00 H new ATOM 0 HA VAL A 32 38.008 7.337 0.198 1.00 0.00 H new ATOM 0 HB VAL A 32 35.238 8.593 0.399 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.445 9.058 -2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.663 9.961 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.134 8.496 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.674 6.823 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.360 6.253 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.345 6.122 0.249 1.00 0.00 H new ATOM 387 N VAL A 33 37.275 10.232 1.626 1.00 0.00 N ATOM 388 CA VAL A 33 37.800 11.569 1.865 1.00 0.00 C ATOM 389 C VAL A 33 39.281 11.504 2.207 1.00 0.00 C ATOM 390 O VAL A 33 40.130 11.933 1.424 1.00 0.00 O ATOM 391 CB VAL A 33 37.035 12.228 3.013 1.00 0.00 C ATOM 392 CG1 VAL A 33 36.781 11.209 4.124 1.00 0.00 C ATOM 393 CG2 VAL A 33 37.864 13.377 3.573 1.00 0.00 C ATOM 0 H VAL A 33 36.390 10.033 2.093 1.00 0.00 H new ATOM 0 HA VAL A 33 37.674 12.161 0.958 1.00 0.00 H new ATOM 0 HB VAL A 33 36.081 12.601 2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 33 36.236 11.687 4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 33 36.193 10.380 3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 33 37.733 10.833 4.497 1.00 0.00 H new ATOM 0 HG21 VAL A 33 37.323 13.851 4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 33 38.816 12.994 3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 33 38.047 14.110 2.787 1.00 0.00 H new HETATM 403 N DAL A 34 39.587 10.952 3.373 1.00 0.00 N HETATM 404 CA DAL A 34 40.973 10.822 3.797 1.00 0.00 C HETATM 405 CB DAL A 34 41.469 12.140 4.401 1.00 0.00 C HETATM 406 C DAL A 34 41.834 10.385 2.619 1.00 0.00 C HETATM 407 O DAL A 34 42.788 11.057 2.240 1.00 0.00 O HETATM 0 HB3 DAL A 34 41.398 12.932 3.655 1.00 0.00 H new HETATM 0 HB2 DAL A 34 40.855 12.398 5.264 1.00 0.00 H new HETATM 0 HA DAL A 34 41.046 10.058 4.571 1.00 0.00 H new ATOM 412 N LEU A 35 41.461 9.242 2.039 1.00 0.00 N ATOM 413 CA LEU A 35 42.174 8.683 0.895 1.00 0.00 C ATOM 414 C LEU A 35 42.177 9.661 -0.272 1.00 0.00 C ATOM 415 O LEU A 35 43.143 9.739 -1.029 1.00 0.00 O ATOM 416 CB LEU A 35 41.508 7.373 0.468 1.00 0.00 C ATOM 417 CG LEU A 35 42.079 6.218 1.293 1.00 0.00 C ATOM 418 CD1 LEU A 35 41.178 4.998 1.142 1.00 0.00 C ATOM 419 CD2 LEU A 35 43.484 5.873 0.788 1.00 0.00 C ATOM 0 H LEU A 35 40.664 8.685 2.347 1.00 0.00 H new ATOM 0 HA LEU A 35 43.207 8.493 1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 35 40.429 7.438 0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 35 41.679 7.195 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 35 42.130 6.511 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 35 41.582 4.173 1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 35 40.176 5.239 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 35 41.131 4.708 0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 35 43.890 5.050 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 35 43.432 5.579 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 35 44.131 6.745 0.888 1.00 0.00 H new ATOM 431 N LYS A 36 41.090 10.409 -0.407 1.00 0.00 N ATOM 432 CA LYS A 36 40.973 11.389 -1.479 1.00 0.00 C ATOM 433 C LYS A 36 42.039 12.468 -1.349 1.00 0.00 C ATOM 434 O LYS A 36 42.595 12.923 -2.349 1.00 0.00 O ATOM 435 CB LYS A 36 39.587 12.034 -1.456 1.00 0.00 C ATOM 436 CG LYS A 36 38.556 11.072 -2.052 1.00 0.00 C ATOM 437 CD LYS A 36 38.784 10.957 -3.559 1.00 0.00 C ATOM 438 CE LYS A 36 37.734 10.024 -4.165 1.00 0.00 C ATOM 439 NZ LYS A 36 37.884 10.004 -5.648 1.00 0.00 N1+ ATOM 0 H LYS A 36 40.279 10.357 0.210 1.00 0.00 H new ATOM 0 HA LYS A 36 41.116 10.870 -2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 36 39.311 12.288 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 36 39.600 12.965 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 36 38.643 10.092 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 36 37.547 11.432 -1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 36 38.722 11.941 -4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 36 39.785 10.573 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 36 37.851 9.018 -3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 36 36.733 10.361 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 37.170 9.370 -6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 37.752 10.965 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 38.835 9.663 -5.896 1.00 0.00 H new ATOM 453 N HIS A 37 42.315 12.882 -0.118 1.00 0.00 N ATOM 454 CA HIS A 37 43.314 13.918 0.112 1.00 0.00 C ATOM 455 C HIS A 37 44.301 13.505 1.202 1.00 0.00 C ATOM 456 O HIS A 37 45.514 13.510 0.989 1.00 0.00 O ATOM 457 CB HIS A 37 42.617 15.213 0.526 1.00 0.00 C ATOM 458 CG HIS A 37 41.683 15.659 -0.566 1.00 0.00 C ATOM 459 ND1 HIS A 37 42.109 16.432 -1.636 1.00 0.00 N ATOM 460 CD2 HIS A 37 40.340 15.449 -0.768 1.00 0.00 C ATOM 461 CE1 HIS A 37 41.041 16.660 -2.424 1.00 0.00 C ATOM 462 NE2 HIS A 37 39.938 16.083 -1.941 1.00 0.00 N ATOM 0 H HIS A 37 41.868 12.522 0.725 1.00 0.00 H new ATOM 0 HA HIS A 37 43.869 14.068 -0.814 1.00 0.00 H new ATOM 0 HB2 HIS A 37 42.062 15.059 1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 37 43.357 15.988 0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 37 39.694 14.879 -0.116 1.00 0.00 H new ATOM 0 HE1 HIS A 37 41.073 17.239 -3.335 1.00 0.00 H new ATOM 0 HE2 HIS A 37 39.001 16.102 -2.345 1.00 0.00 H new ATOM 470 N CYS A 38 43.775 13.153 2.372 1.00 0.00 N ATOM 471 CA CYS A 38 44.617 12.754 3.492 1.00 0.00 C ATOM 472 C CYS A 38 44.866 11.246 3.479 1.00 0.00 C ATOM 473 O CYS A 38 44.952 10.689 2.395 1.00 0.00 O ATOM 474 CB CYS A 38 43.950 13.172 4.805 1.00 0.00 C ATOM 475 SG CYS A 38 42.924 11.819 5.427 1.00 0.00 S ATOM 476 OXT CYS A 38 44.978 10.669 4.550 1.00 0.00 O ATOM 0 H CYS A 38 42.774 13.136 2.567 1.00 0.00 H new ATOM 0 HA CYS A 38 45.582 13.253 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 38 44.709 13.434 5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 38 43.339 14.061 4.647 1.00 0.00 H new TER 481 CYS A 38