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 76:sc= 0.159 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 9.219 -15.444 -8.734 1.00 0.00 N HETATM 2 CA ABA A 1 9.922 -14.463 -7.859 1.00 0.00 C HETATM 3 C ABA A 1 10.585 -13.402 -8.729 1.00 0.00 C HETATM 4 O ABA A 1 10.198 -12.234 -8.704 1.00 0.00 O HETATM 5 CB ABA A 1 10.983 -15.184 -7.019 1.00 0.00 C HETATM 6 CG ABA A 1 10.641 -16.673 -6.908 1.00 0.00 C HETATM 0 HN2 ABA A 1 8.716 -16.229 -8.319 1.00 0.00 H new HETATM 0 HG3 ABA A 1 10.612 -17.115 -7.904 1.00 0.00 H new HETATM 0 HG2 ABA A 1 9.668 -16.788 -6.431 1.00 0.00 H new HETATM 0 HG1 ABA A 1 11.400 -17.177 -6.310 1.00 0.00 H new HETATM 0 HB2 ABA A 1 11.965 -15.061 -7.475 1.00 0.00 H new HETATM 0 HA ABA A 1 9.203 -13.989 -7.190 1.00 0.00 H new HETATM 0 H ABA A 1 9.241 -15.331 -9.747 1.00 0.00 H new HETATM 15 N DBU A 2 11.588 -13.818 -9.496 1.00 0.00 N HETATM 16 CA DBU A 2 12.286 -12.938 -10.347 1.00 0.00 C HETATM 17 CB DBU A 2 12.941 -13.224 -11.550 1.00 0.00 C HETATM 18 CG DBU A 2 13.022 -14.592 -12.182 1.00 0.00 C HETATM 19 C DBU A 2 12.263 -11.533 -9.796 1.00 0.00 C HETATM 20 O DBU A 2 12.758 -11.279 -8.699 1.00 0.00 O HETATM 0 HG3 DBU A 2 13.519 -15.280 -11.498 1.00 0.00 H new HETATM 0 HG2 DBU A 2 12.016 -14.955 -12.394 1.00 0.00 H new HETATM 0 HG1 DBU A 2 13.589 -14.531 -13.111 1.00 0.00 H new HETATM 0 HB DBU A 2 13.428 -12.398 -12.069 1.00 0.00 H new HETATM 0 H DBU A 2 11.515 -14.807 -9.734 1.00 0.00 H new ATOM 26 N PRO A 3 11.700 -10.608 -10.525 1.00 0.00 N ATOM 27 CA PRO A 3 11.610 -9.182 -10.102 1.00 0.00 C ATOM 28 C PRO A 3 10.942 -9.028 -8.738 1.00 0.00 C ATOM 29 O PRO A 3 11.372 -8.225 -7.912 1.00 0.00 O ATOM 30 CB PRO A 3 10.758 -8.544 -11.201 1.00 0.00 C ATOM 31 CG PRO A 3 10.943 -9.408 -12.391 1.00 0.00 C ATOM 32 CD PRO A 3 11.081 -10.815 -11.840 1.00 0.00 C ATOM 0 HA PRO A 3 12.591 -8.721 -9.988 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.709 -8.497 -10.908 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.078 -7.522 -11.403 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.093 -9.332 -13.069 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.829 -9.117 -12.956 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.113 -11.310 -11.755 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.702 -11.439 -12.483 1.00 0.00 H new ATOM 40 N VAL A 4 9.887 -9.807 -8.513 1.00 0.00 N ATOM 41 CA VAL A 4 9.163 -9.749 -7.247 1.00 0.00 C ATOM 42 C VAL A 4 10.062 -10.188 -6.097 1.00 0.00 C ATOM 43 O VAL A 4 10.111 -9.539 -5.052 1.00 0.00 O ATOM 44 CB VAL A 4 7.929 -10.652 -7.308 1.00 0.00 C ATOM 45 CG1 VAL A 4 7.294 -10.746 -5.919 1.00 0.00 C ATOM 46 CG2 VAL A 4 6.916 -10.063 -8.291 1.00 0.00 C ATOM 0 H VAL A 4 9.517 -10.480 -9.184 1.00 0.00 H new ATOM 0 HA VAL A 4 8.849 -8.719 -7.076 1.00 0.00 H new ATOM 0 HB VAL A 4 8.224 -11.647 -7.640 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.415 -11.389 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.015 -11.165 -5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.999 -9.751 -5.586 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.036 -10.705 -8.336 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.622 -9.068 -7.958 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.367 -9.996 -9.281 1.00 0.00 H new ATOM 56 N CYS A 5 10.773 -11.292 -6.298 1.00 0.00 N ATOM 57 CA CYS A 5 11.671 -11.807 -5.270 1.00 0.00 C ATOM 58 C CYS A 5 12.812 -10.828 -5.015 1.00 0.00 C ATOM 59 O CYS A 5 13.236 -10.637 -3.876 1.00 0.00 O ATOM 60 CB CYS A 5 12.240 -13.161 -5.703 1.00 0.00 C ATOM 61 SG CYS A 5 11.027 -14.461 -5.360 1.00 0.00 S ATOM 0 H CYS A 5 10.746 -11.844 -7.155 1.00 0.00 H new ATOM 0 HA CYS A 5 11.104 -11.932 -4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 5 12.480 -13.144 -6.766 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.169 -13.365 -5.170 1.00 0.00 H new ATOM 66 N ALA A 6 13.308 -10.212 -6.084 1.00 0.00 N ATOM 67 CA ALA A 6 14.404 -9.258 -5.963 1.00 0.00 C ATOM 68 C ALA A 6 13.990 -8.062 -5.112 1.00 0.00 C ATOM 69 O ALA A 6 14.774 -7.559 -4.309 1.00 0.00 O ATOM 70 CB ALA A 6 14.830 -8.775 -7.351 1.00 0.00 C ATOM 0 H ALA A 6 12.971 -10.355 -7.036 1.00 0.00 H new ATOM 0 HA ALA A 6 15.241 -9.759 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.649 -8.063 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.159 -9.626 -7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.986 -8.292 -7.843 1.00 0.00 H new ATOM 76 N VAL A 7 12.752 -7.613 -5.292 1.00 0.00 N ATOM 77 CA VAL A 7 12.248 -6.481 -4.535 1.00 0.00 C ATOM 78 C VAL A 7 12.205 -6.810 -3.046 1.00 0.00 C ATOM 79 O VAL A 7 12.622 -6.008 -2.210 1.00 0.00 O ATOM 80 CB VAL A 7 10.849 -6.119 -5.024 1.00 0.00 C ATOM 81 CG1 VAL A 7 10.223 -5.114 -4.066 1.00 0.00 C ATOM 82 CG2 VAL A 7 10.941 -5.499 -6.421 1.00 0.00 C ATOM 0 H VAL A 7 12.086 -8.015 -5.952 1.00 0.00 H new ATOM 0 HA VAL A 7 12.917 -5.633 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 7 10.234 -7.018 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.223 -4.854 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.158 -5.552 -3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.839 -4.215 -4.028 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.942 -5.240 -6.771 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.555 -4.600 -6.380 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.392 -6.215 -7.108 1.00 0.00 H new ATOM 92 N ALA A 8 11.699 -7.995 -2.722 1.00 0.00 N ATOM 93 CA ALA A 8 11.607 -8.423 -1.331 1.00 0.00 C ATOM 94 C ALA A 8 12.998 -8.577 -0.725 1.00 0.00 C ATOM 95 O ALA A 8 13.218 -8.247 0.442 1.00 0.00 O ATOM 96 CB ALA A 8 10.858 -9.754 -1.241 1.00 0.00 C ATOM 0 H ALA A 8 11.348 -8.673 -3.399 1.00 0.00 H new ATOM 0 HA ALA A 8 11.062 -7.662 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.794 -10.066 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.853 -9.634 -1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.392 -10.512 -1.814 1.00 0.00 H new ATOM 102 N ALA A 9 13.934 -9.082 -1.522 1.00 0.00 N ATOM 103 CA ALA A 9 15.301 -9.277 -1.052 1.00 0.00 C ATOM 104 C ALA A 9 15.945 -7.937 -0.708 1.00 0.00 C ATOM 105 O ALA A 9 16.701 -7.831 0.258 1.00 0.00 O ATOM 106 CB ALA A 9 16.129 -9.981 -2.129 1.00 0.00 C ATOM 0 H ALA A 9 13.773 -9.362 -2.490 1.00 0.00 H new ATOM 0 HA ALA A 9 15.272 -9.895 -0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.148 -10.123 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.685 -10.951 -2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.144 -9.372 -3.033 1.00 0.00 H new HETATM 112 N DBU A 10 15.640 -6.918 -1.504 1.00 0.00 N HETATM 113 CA DBU A 10 16.175 -5.632 -1.284 1.00 0.00 C HETATM 114 CB DBU A 10 17.008 -4.876 -2.118 1.00 0.00 C HETATM 115 CG DBU A 10 17.507 -5.320 -3.471 1.00 0.00 C HETATM 116 C DBU A 10 15.730 -5.095 0.055 1.00 0.00 C HETATM 117 O DBU A 10 16.530 -4.612 0.858 1.00 0.00 O HETATM 0 HG3 DBU A 10 18.088 -6.236 -3.362 1.00 0.00 H new HETATM 0 HG2 DBU A 10 16.658 -5.506 -4.129 1.00 0.00 H new HETATM 0 HG1 DBU A 10 18.135 -4.540 -3.901 1.00 0.00 H new HETATM 0 HB DBU A 10 17.319 -3.893 -1.763 1.00 0.00 H new ATOM 123 N ALA A 11 14.427 -5.181 0.300 1.00 0.00 N ATOM 124 CA ALA A 11 13.865 -4.699 1.555 1.00 0.00 C ATOM 125 C ALA A 11 14.493 -5.430 2.738 1.00 0.00 C ATOM 126 O ALA A 11 14.897 -4.808 3.720 1.00 0.00 O ATOM 127 CB ALA A 11 12.350 -4.914 1.566 1.00 0.00 C ATOM 0 H ALA A 11 13.746 -5.576 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 11 14.081 -3.634 1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.938 -4.551 2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.899 -4.368 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.133 -5.977 1.461 1.00 0.00 H new ATOM 133 N ALA A 12 14.575 -6.752 2.634 1.00 0.00 N ATOM 134 CA ALA A 12 15.161 -7.554 3.701 1.00 0.00 C ATOM 135 C ALA A 12 16.684 -7.464 3.665 1.00 0.00 C ATOM 136 O ALA A 12 17.355 -7.748 4.657 1.00 0.00 O ATOM 137 CB ALA A 12 14.729 -9.015 3.554 1.00 0.00 C ATOM 0 H ALA A 12 14.247 -7.287 1.830 1.00 0.00 H new ATOM 0 HA ALA A 12 14.809 -7.166 4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.171 -9.607 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.642 -9.081 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.065 -9.399 2.591 1.00 0.00 H new ATOM 143 N ALA A 13 17.221 -7.066 2.516 1.00 0.00 N ATOM 144 CA ALA A 13 18.666 -6.941 2.361 1.00 0.00 C ATOM 145 C ALA A 13 19.208 -5.847 3.277 1.00 0.00 C ATOM 146 O ALA A 13 20.293 -5.980 3.848 1.00 0.00 O ATOM 147 CB ALA A 13 19.008 -6.611 0.908 1.00 0.00 C ATOM 0 H ALA A 13 16.682 -6.826 1.684 1.00 0.00 H new ATOM 0 HA ALA A 13 19.127 -7.890 2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.089 -6.519 0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.645 -7.408 0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.534 -5.670 0.627 1.00 0.00 H new ATOM 153 N ALA A 14 18.446 -4.769 3.411 1.00 0.00 N ATOM 154 CA ALA A 14 18.860 -3.659 4.260 1.00 0.00 C ATOM 155 C ALA A 14 18.971 -4.108 5.712 1.00 0.00 C ATOM 156 O ALA A 14 19.840 -3.644 6.445 1.00 0.00 O ATOM 157 CB ALA A 14 17.860 -2.508 4.153 1.00 0.00 C ATOM 0 H ALA A 14 17.547 -4.640 2.948 1.00 0.00 H new ATOM 0 HA ALA A 14 19.838 -3.317 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.182 -1.686 4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.809 -2.165 3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.875 -2.851 4.471 1.00 0.00 H new HETATM 162 N DHA A 15 18.084 -5.011 6.123 1.00 0.00 N HETATM 163 CA DHA A 15 18.094 -5.495 7.448 1.00 0.00 C HETATM 164 CB DHA A 15 17.044 -6.059 8.182 1.00 0.00 C HETATM 165 C DHA A 15 19.470 -5.335 8.048 1.00 0.00 C HETATM 166 O DHA A 15 19.663 -4.650 9.053 1.00 0.00 O HETATM 0 HB2 DHA A 15 17.211 -6.389 9.207 1.00 0.00 H new HETATM 0 HB1 DHA A 15 16.059 -6.168 7.728 1.00 0.00 H new HETATM 0 H DHA A 15 17.226 -5.049 5.573 1.00 0.00 H new ATOM 170 N ALA A 16 20.449 -5.971 7.410 1.00 0.00 N ATOM 171 CA ALA A 16 21.828 -5.893 7.876 1.00 0.00 C ATOM 172 C ALA A 16 22.563 -4.721 7.221 1.00 0.00 C ATOM 173 O ALA A 16 23.201 -3.921 7.902 1.00 0.00 O ATOM 174 CB ALA A 16 22.564 -7.197 7.559 1.00 0.00 C ATOM 0 H ALA A 16 20.314 -6.542 6.575 1.00 0.00 H new ATOM 0 HA ALA A 16 21.811 -5.735 8.954 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.593 -7.129 7.911 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.064 -8.027 8.058 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.559 -7.365 6.482 1.00 0.00 H new ATOM 180 N ALA A 17 22.474 -4.633 5.894 1.00 0.00 N ATOM 181 CA ALA A 17 23.147 -3.560 5.159 1.00 0.00 C ATOM 182 C ALA A 17 22.637 -2.190 5.596 1.00 0.00 C ATOM 183 O ALA A 17 23.423 -1.295 5.908 1.00 0.00 O ATOM 184 CB ALA A 17 22.915 -3.736 3.657 1.00 0.00 C ATOM 0 H ALA A 17 21.949 -5.284 5.310 1.00 0.00 H new ATOM 0 HA ALA A 17 24.213 -3.617 5.377 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.418 -2.935 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.316 -4.698 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 17 21.846 -3.701 3.447 1.00 0.00 H new ATOM 190 N CYS A 18 21.320 -2.038 5.622 1.00 0.00 N ATOM 191 CA CYS A 18 20.710 -0.781 6.029 1.00 0.00 C ATOM 192 C CYS A 18 21.059 -0.465 7.479 1.00 0.00 C ATOM 193 O CYS A 18 21.345 0.680 7.826 1.00 0.00 O ATOM 194 CB CYS A 18 19.190 -0.871 5.874 1.00 0.00 C ATOM 195 SG CYS A 18 18.760 -0.937 4.116 1.00 0.00 S ATOM 0 H CYS A 18 20.655 -2.768 5.367 1.00 0.00 H new ATOM 0 HA CYS A 18 21.095 0.016 5.393 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.814 -1.758 6.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.715 -0.009 6.343 1.00 0.00 H new ATOM 200 N GLY A 19 21.039 -1.491 8.323 1.00 0.00 N ATOM 201 CA GLY A 19 21.364 -1.313 9.734 1.00 0.00 C ATOM 202 C GLY A 19 22.835 -0.945 9.910 1.00 0.00 C ATOM 203 O GLY A 19 23.180 -0.097 10.733 1.00 0.00 O ATOM 0 H GLY A 19 20.803 -2.447 8.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 20.736 -0.531 10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.146 -2.231 10.280 1.00 0.00 H new ATOM 207 N TRP A 20 23.695 -1.588 9.126 1.00 0.00 N ATOM 208 CA TRP A 20 25.130 -1.327 9.193 1.00 0.00 C ATOM 209 C TRP A 20 25.442 0.114 8.811 1.00 0.00 C ATOM 210 O TRP A 20 26.349 0.732 9.368 1.00 0.00 O ATOM 211 CB TRP A 20 25.879 -2.274 8.255 1.00 0.00 C ATOM 212 CG TRP A 20 25.949 -3.632 8.873 1.00 0.00 C ATOM 213 CD1 TRP A 20 24.988 -4.180 9.651 1.00 0.00 C ATOM 214 CD2 TRP A 20 27.017 -4.621 8.786 1.00 0.00 C ATOM 215 NE1 TRP A 20 25.402 -5.442 10.044 1.00 0.00 N ATOM 216 CE2 TRP A 20 26.635 -5.754 9.540 1.00 0.00 C ATOM 217 CE3 TRP A 20 28.266 -4.651 8.136 1.00 0.00 C ATOM 218 CZ2 TRP A 20 27.449 -6.871 9.649 1.00 0.00 C ATOM 219 CZ3 TRP A 20 29.092 -5.783 8.246 1.00 0.00 C ATOM 220 CH2 TRP A 20 28.677 -6.888 9.005 1.00 0.00 C ATOM 0 H TRP A 20 23.425 -2.292 8.439 1.00 0.00 H new ATOM 0 HA TRP A 20 25.455 -1.494 10.220 1.00 0.00 H new ATOM 0 HB2 TRP A 20 25.371 -2.326 7.292 1.00 0.00 H new ATOM 0 HB3 TRP A 20 26.884 -1.896 8.065 1.00 0.00 H new ATOM 0 HD1 TRP A 20 24.053 -3.711 9.921 1.00 0.00 H new ATOM 0 HE1 TRP A 20 24.853 -6.064 10.638 1.00 0.00 H new ATOM 0 HE3 TRP A 20 28.590 -3.802 7.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 27.129 -7.722 10.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 30.049 -5.802 7.745 1.00 0.00 H new ATOM 0 HH2 TRP A 20 29.316 -7.755 9.088 1.00 0.00 H new ATOM 231 N VAL A 21 24.692 0.637 7.849 1.00 0.00 N ATOM 232 CA VAL A 21 24.903 2.004 7.389 1.00 0.00 C ATOM 233 C VAL A 21 25.280 2.912 8.550 1.00 0.00 C ATOM 234 O VAL A 21 25.922 3.945 8.359 1.00 0.00 O ATOM 235 CB VAL A 21 23.638 2.543 6.733 1.00 0.00 C ATOM 236 CG1 VAL A 21 23.080 1.510 5.751 1.00 0.00 C ATOM 237 CG2 VAL A 21 22.596 2.845 7.811 1.00 0.00 C ATOM 0 H VAL A 21 23.938 0.140 7.375 1.00 0.00 H new ATOM 0 HA VAL A 21 25.717 1.990 6.664 1.00 0.00 H new ATOM 0 HB VAL A 21 23.875 3.458 6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 21 22.176 1.902 5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 21 23.823 1.301 4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 21 22.843 0.590 6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 21 21.690 3.231 7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 21 22.362 1.931 8.357 1.00 0.00 H new ATOM 0 HG23 VAL A 21 22.993 3.589 8.502 1.00 0.00 H new ATOM 247 N GLY A 22 24.883 2.523 9.755 1.00 0.00 N ATOM 248 CA GLY A 22 25.193 3.315 10.938 1.00 0.00 C ATOM 249 C GLY A 22 26.700 3.481 11.098 1.00 0.00 C ATOM 250 O GLY A 22 27.166 4.140 12.026 1.00 0.00 O ATOM 0 H GLY A 22 24.351 1.672 9.938 1.00 0.00 H new ATOM 0 HA2 GLY A 22 24.721 4.294 10.860 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.780 2.832 11.823 1.00 0.00 H new ATOM 254 N GLY A 23 27.456 2.880 10.183 1.00 0.00 N ATOM 255 CA GLY A 23 28.911 2.971 10.232 1.00 0.00 C ATOM 256 C GLY A 23 29.519 2.687 8.863 1.00 0.00 C ATOM 257 O GLY A 23 30.522 3.289 8.481 1.00 0.00 O ATOM 0 H GLY A 23 27.089 2.330 9.406 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.206 3.965 10.567 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.300 2.261 10.962 1.00 0.00 H new ATOM 261 N GLY A 24 28.903 1.767 8.128 1.00 0.00 N ATOM 262 CA GLY A 24 29.390 1.411 6.802 1.00 0.00 C ATOM 263 C GLY A 24 29.291 2.595 5.846 1.00 0.00 C ATOM 264 O GLY A 24 30.160 2.794 4.997 1.00 0.00 O ATOM 0 H GLY A 24 28.071 1.258 8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 24 30.426 1.079 6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 24 28.811 0.574 6.411 1.00 0.00 H new ATOM 268 N ILE A 25 28.224 3.375 5.986 1.00 0.00 N ATOM 269 CA ILE A 25 28.017 4.534 5.126 1.00 0.00 C ATOM 270 C ILE A 25 29.095 5.586 5.372 1.00 0.00 C ATOM 271 O ILE A 25 29.628 6.175 4.432 1.00 0.00 O ATOM 272 CB ILE A 25 26.632 5.132 5.396 1.00 0.00 C ATOM 273 CG1 ILE A 25 26.096 5.774 4.115 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.725 6.194 6.495 1.00 0.00 C ATOM 275 CD1 ILE A 25 26.916 7.022 3.787 1.00 0.00 C ATOM 0 H ILE A 25 27.494 3.227 6.682 1.00 0.00 H new ATOM 0 HA ILE A 25 28.079 4.215 4.086 1.00 0.00 H new ATOM 0 HB ILE A 25 25.958 4.339 5.720 1.00 0.00 H new ATOM 0 HG12 ILE A 25 26.150 5.064 3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.046 6.039 4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.736 6.614 6.680 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.103 5.738 7.410 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.402 6.987 6.178 1.00 0.00 H new ATOM 0 HD11 ILE A 25 26.534 7.479 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.840 7.734 4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 25 27.960 6.744 3.644 1.00 0.00 H new ATOM 287 N PHE A 26 29.410 5.808 6.641 1.00 0.00 N ATOM 288 CA PHE A 26 30.429 6.785 7.010 1.00 0.00 C ATOM 289 C PHE A 26 31.781 6.402 6.418 1.00 0.00 C ATOM 290 O PHE A 26 32.496 7.248 5.880 1.00 0.00 O ATOM 291 CB PHE A 26 30.542 6.871 8.533 1.00 0.00 C ATOM 292 CG PHE A 26 31.605 7.878 8.902 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.318 9.247 8.861 1.00 0.00 C ATOM 294 CD2 PHE A 26 32.880 7.441 9.282 1.00 0.00 C ATOM 295 CE1 PHE A 26 32.307 10.179 9.200 1.00 0.00 C ATOM 296 CE2 PHE A 26 33.868 8.373 9.621 1.00 0.00 C ATOM 297 CZ PHE A 26 33.581 9.742 9.580 1.00 0.00 C ATOM 0 H PHE A 26 28.978 5.328 7.430 1.00 0.00 H new ATOM 0 HA PHE A 26 30.135 7.756 6.612 1.00 0.00 H new ATOM 0 HB2 PHE A 26 29.584 7.163 8.964 1.00 0.00 H new ATOM 0 HB3 PHE A 26 30.793 5.894 8.946 1.00 0.00 H new ATOM 0 HD1 PHE A 26 30.335 9.585 8.568 1.00 0.00 H new ATOM 0 HD2 PHE A 26 33.101 6.384 9.314 1.00 0.00 H new ATOM 0 HE1 PHE A 26 32.086 11.236 9.168 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.851 8.036 9.914 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.343 10.461 9.842 1.00 0.00 H new ATOM 307 N THR A 27 32.128 5.124 6.524 1.00 0.00 N ATOM 308 CA THR A 27 33.401 4.645 5.999 1.00 0.00 C ATOM 309 C THR A 27 33.473 4.875 4.494 1.00 0.00 C ATOM 310 O THR A 27 34.477 5.368 3.982 1.00 0.00 O ATOM 311 CB THR A 27 33.558 3.152 6.298 1.00 0.00 C ATOM 312 OG1 THR A 27 33.563 2.952 7.704 1.00 0.00 O ATOM 313 CG2 THR A 27 34.871 2.642 5.703 1.00 0.00 C ATOM 0 H THR A 27 31.552 4.407 6.964 1.00 0.00 H new ATOM 0 HA THR A 27 34.207 5.198 6.481 1.00 0.00 H new ATOM 0 HB THR A 27 32.727 2.604 5.854 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.650 3.039 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 27 34.979 1.579 5.918 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.865 2.795 4.624 1.00 0.00 H new ATOM 0 HG23 THR A 27 35.706 3.188 6.143 1.00 0.00 H new ATOM 321 N GLY A 28 32.403 4.522 3.792 1.00 0.00 N ATOM 322 CA GLY A 28 32.365 4.708 2.346 1.00 0.00 C ATOM 323 C GLY A 28 32.379 6.190 1.995 1.00 0.00 C ATOM 324 O GLY A 28 33.077 6.615 1.074 1.00 0.00 O ATOM 0 H GLY A 28 31.560 4.111 4.193 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.221 4.212 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 28 31.469 4.240 1.937 1.00 0.00 H new ATOM 328 N VAL A 29 31.606 6.974 2.739 1.00 0.00 N ATOM 329 CA VAL A 29 31.535 8.407 2.509 1.00 0.00 C ATOM 330 C VAL A 29 32.881 9.068 2.786 1.00 0.00 C ATOM 331 O VAL A 29 33.340 9.908 2.012 1.00 0.00 O ATOM 332 CB VAL A 29 30.462 9.016 3.411 1.00 0.00 C ATOM 333 CG1 VAL A 29 30.631 10.530 3.458 1.00 0.00 C ATOM 334 CG2 VAL A 29 29.080 8.683 2.849 1.00 0.00 C ATOM 0 H VAL A 29 31.022 6.639 3.505 1.00 0.00 H new ATOM 0 HA VAL A 29 31.277 8.580 1.464 1.00 0.00 H new ATOM 0 HB VAL A 29 30.561 8.607 4.417 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.865 10.962 4.102 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.617 10.774 3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.532 10.939 2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.312 9.116 3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.987 9.094 1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.953 7.601 2.812 1.00 0.00 H new HETATM 344 N DBU A 30 33.507 8.686 3.894 1.00 0.00 N HETATM 345 CA DBU A 30 34.758 9.227 4.259 1.00 0.00 C HETATM 346 CB DBU A 30 35.041 10.140 5.283 1.00 0.00 C HETATM 347 CG DBU A 30 34.014 10.730 6.217 1.00 0.00 C HETATM 348 C DBU A 30 35.856 8.691 3.374 1.00 0.00 C HETATM 349 O DBU A 30 36.749 9.419 2.940 1.00 0.00 O HETATM 0 HG3 DBU A 30 33.270 11.279 5.640 1.00 0.00 H new HETATM 0 HG2 DBU A 30 33.525 9.930 6.772 1.00 0.00 H new HETATM 0 HG1 DBU A 30 34.504 11.409 6.915 1.00 0.00 H new HETATM 0 HB DBU A 30 36.079 10.446 5.414 1.00 0.00 H new ATOM 355 N VAL A 31 35.790 7.394 3.099 1.00 0.00 N ATOM 356 CA VAL A 31 36.785 6.752 2.255 1.00 0.00 C ATOM 357 C VAL A 31 36.735 7.313 0.837 1.00 0.00 C ATOM 358 O VAL A 31 37.770 7.611 0.240 1.00 0.00 O ATOM 359 CB VAL A 31 36.539 5.246 2.228 1.00 0.00 C ATOM 360 CG1 VAL A 31 37.318 4.632 1.070 1.00 0.00 C ATOM 361 CG2 VAL A 31 37.018 4.630 3.544 1.00 0.00 C ATOM 0 H VAL A 31 35.061 6.771 3.447 1.00 0.00 H new ATOM 0 HA VAL A 31 37.774 6.952 2.668 1.00 0.00 H new ATOM 0 HB VAL A 31 35.474 5.050 2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 31 37.146 3.556 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 31 36.984 5.074 0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 31 38.382 4.826 1.204 1.00 0.00 H new ATOM 0 HG21 VAL A 31 36.843 3.554 3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 31 38.083 4.823 3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.469 5.074 4.375 1.00 0.00 H new ATOM 371 N VAL A 32 35.528 7.454 0.302 1.00 0.00 N ATOM 372 CA VAL A 32 35.356 7.978 -1.044 1.00 0.00 C ATOM 373 C VAL A 32 35.852 9.414 -1.137 1.00 0.00 C ATOM 374 O VAL A 32 36.553 9.777 -2.081 1.00 0.00 O ATOM 375 CB VAL A 32 33.882 7.918 -1.432 1.00 0.00 C ATOM 376 CG1 VAL A 32 33.639 8.820 -2.636 1.00 0.00 C ATOM 377 CG2 VAL A 32 33.521 6.481 -1.801 1.00 0.00 C ATOM 0 H VAL A 32 34.659 7.214 0.778 1.00 0.00 H new ATOM 0 HA VAL A 32 35.943 7.367 -1.729 1.00 0.00 H new ATOM 0 HB VAL A 32 33.268 8.252 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 32 32.586 8.779 -2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 32 33.907 9.846 -2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.250 8.482 -3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 32 32.468 6.430 -2.080 1.00 0.00 H new ATOM 0 HG22 VAL A 32 34.135 6.156 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 32 33.702 5.829 -0.946 1.00 0.00 H new ATOM 387 N VAL A 33 35.488 10.226 -0.154 1.00 0.00 N ATOM 388 CA VAL A 33 35.908 11.618 -0.143 1.00 0.00 C ATOM 389 C VAL A 33 37.425 11.706 -0.040 1.00 0.00 C ATOM 390 O VAL A 33 38.059 12.501 -0.732 1.00 0.00 O ATOM 391 CB VAL A 33 35.269 12.343 1.039 1.00 0.00 C ATOM 392 CG1 VAL A 33 33.750 12.353 0.871 1.00 0.00 C ATOM 393 CG2 VAL A 33 35.630 11.621 2.339 1.00 0.00 C ATOM 0 H VAL A 33 34.909 9.948 0.638 1.00 0.00 H new ATOM 0 HA VAL A 33 35.587 12.091 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 33 35.639 13.368 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 33 33.294 12.871 1.715 1.00 0.00 H new ATOM 0 HG12 VAL A 33 33.490 12.868 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 33 33.381 11.328 0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 33 35.173 12.139 3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 33 35.261 10.596 2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 33 36.713 11.613 2.462 1.00 0.00 H new HETATM 403 N DAL A 34 37.998 10.880 0.825 1.00 0.00 N HETATM 404 CA DAL A 34 39.441 10.871 1.004 1.00 0.00 C HETATM 405 CB DAL A 34 39.893 12.194 1.603 1.00 0.00 C HETATM 406 C DAL A 34 40.143 10.620 -0.328 1.00 0.00 C HETATM 407 O DAL A 34 41.010 11.388 -0.746 1.00 0.00 O HETATM 0 HB3 DAL A 34 39.618 13.009 0.934 1.00 0.00 H new HETATM 0 HB2 DAL A 34 39.411 12.339 2.570 1.00 0.00 H new HETATM 0 HA DAL A 34 39.708 10.064 1.687 1.00 0.00 H new ATOM 412 N LEU A 35 39.751 9.533 -0.989 1.00 0.00 N ATOM 413 CA LEU A 35 40.329 9.165 -2.270 1.00 0.00 C ATOM 414 C LEU A 35 40.072 10.260 -3.298 1.00 0.00 C ATOM 415 O LEU A 35 40.960 10.619 -4.072 1.00 0.00 O ATOM 416 CB LEU A 35 39.704 7.847 -2.746 1.00 0.00 C ATOM 417 CG LEU A 35 40.324 7.444 -4.079 1.00 0.00 C ATOM 418 CD1 LEU A 35 41.833 7.340 -3.896 1.00 0.00 C ATOM 419 CD2 LEU A 35 39.769 6.086 -4.520 1.00 0.00 C ATOM 0 H LEU A 35 39.032 8.892 -0.653 1.00 0.00 H new ATOM 0 HA LEU A 35 41.406 9.040 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 35 39.869 7.065 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 35 38.625 7.961 -2.854 1.00 0.00 H new ATOM 0 HG LEU A 35 40.086 8.187 -4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 35 42.295 7.052 -4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 35 42.228 8.305 -3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 35 42.057 6.589 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 35 40.215 5.803 -5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 35 40.009 5.333 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 35 38.687 6.154 -4.632 1.00 0.00 H new ATOM 431 N LYS A 36 38.861 10.797 -3.290 1.00 0.00 N ATOM 432 CA LYS A 36 38.512 11.861 -4.217 1.00 0.00 C ATOM 433 C LYS A 36 39.383 13.087 -3.982 1.00 0.00 C ATOM 434 O LYS A 36 39.806 13.750 -4.928 1.00 0.00 O ATOM 435 CB LYS A 36 37.045 12.235 -4.068 1.00 0.00 C ATOM 436 CG LYS A 36 36.187 11.121 -4.659 1.00 0.00 C ATOM 437 CD LYS A 36 34.723 11.517 -4.554 1.00 0.00 C ATOM 438 CE LYS A 36 33.853 10.462 -5.239 1.00 0.00 C ATOM 439 NZ LYS A 36 32.416 10.822 -5.074 1.00 0.00 N1+ ATOM 0 H LYS A 36 38.111 10.517 -2.658 1.00 0.00 H new ATOM 0 HA LYS A 36 38.685 11.498 -5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 36 36.799 12.382 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 36 36.843 13.177 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 36 36.457 10.950 -5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 36 36.364 10.187 -4.126 1.00 0.00 H new ATOM 0 HD2 LYS A 36 34.437 11.614 -3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 36 34.565 12.490 -5.019 1.00 0.00 H new ATOM 0 HE2 LYS A 36 34.104 10.399 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 36 34.045 9.480 -4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 31.823 10.105 -5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 32.182 10.861 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 32.239 11.751 -5.506 1.00 0.00 H new ATOM 453 N HIS A 37 39.645 13.389 -2.715 1.00 0.00 N ATOM 454 CA HIS A 37 40.465 14.548 -2.380 1.00 0.00 C ATOM 455 C HIS A 37 41.711 14.134 -1.602 1.00 0.00 C ATOM 456 O HIS A 37 42.789 13.974 -2.175 1.00 0.00 O ATOM 457 CB HIS A 37 39.645 15.535 -1.547 1.00 0.00 C ATOM 458 CG HIS A 37 38.380 15.879 -2.283 1.00 0.00 C ATOM 459 ND1 HIS A 37 38.302 16.948 -3.164 1.00 0.00 N ATOM 460 CD2 HIS A 37 37.134 15.302 -2.285 1.00 0.00 C ATOM 461 CE1 HIS A 37 37.049 16.980 -3.653 1.00 0.00 C ATOM 462 NE2 HIS A 37 36.296 15.998 -3.150 1.00 0.00 N ATOM 0 H HIS A 37 39.307 12.856 -1.913 1.00 0.00 H new ATOM 0 HA HIS A 37 40.782 15.022 -3.309 1.00 0.00 H new ATOM 0 HB2 HIS A 37 39.407 15.099 -0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 37 40.225 16.438 -1.357 1.00 0.00 H new ATOM 0 HD2 HIS A 37 36.848 14.438 -1.703 1.00 0.00 H new ATOM 0 HE1 HIS A 37 36.695 17.711 -4.365 1.00 0.00 H new ATOM 0 HE2 HIS A 37 35.317 15.801 -3.356 1.00 0.00 H new ATOM 470 N CYS A 38 41.554 13.970 -0.293 1.00 0.00 N ATOM 471 CA CYS A 38 42.665 13.583 0.565 1.00 0.00 C ATOM 472 C CYS A 38 43.191 12.205 0.179 1.00 0.00 C ATOM 473 O CYS A 38 43.602 11.479 1.068 1.00 0.00 O ATOM 474 CB CYS A 38 42.207 13.574 2.024 1.00 0.00 C ATOM 475 SG CYS A 38 41.491 11.961 2.424 1.00 0.00 S ATOM 476 OXT CYS A 38 43.178 11.898 -1.002 1.00 0.00 O ATOM 0 H CYS A 38 40.668 14.099 0.196 1.00 0.00 H new ATOM 0 HA CYS A 38 43.471 14.306 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 38 43.051 13.782 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 38 41.471 14.361 2.190 1.00 0.00 H new TER 481 CYS A 38