USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 hydrogens (58 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 2KT HO1 : A 1 2KT O1 : A 1 2KT C1 :(short bond) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB1 : A 7 DAL CB : A 11 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 DBU C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DHA H2 : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DHA H : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 13 DBU H2 : A 13 DBU N : A 12 ILE C :(H bumps) USER MOD NoAdj-H: A 17 DBU H2 : A 17 DBU N : A 16 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL HB1 : A 19 DAL CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DAL H2 : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL H : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 25 DBB HB3 : A 25 DBB CB : A 28 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 DBB H1 : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 25 DBB H : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 26 DBU H2 : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 26 DBU H : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 29 DBB HB3 : A 29 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 29 DBB H1 : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD NoAdj-H: A 29 DBB H : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 37:sc= -0.277 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -101:sc= 0.124 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -10.179 5.416 25.476 1.00 51.31 C HETATM 2 C3 2KT A 1 -11.448 5.567 25.647 1.00 72.24 C HETATM 3 C2 2KT A 1 -12.161 4.693 25.058 1.00 60.45 C HETATM 4 O3 2KT A 1 -12.100 3.500 25.365 1.00 23.34 O HETATM 5 C1 2KT A 1 -13.000 5.060 24.080 1.00 11.20 C HETATM 6 O1 2KT A 1 -14.152 5.375 24.399 1.00 63.23 O HETATM 0 H43 2KT A 1 -9.873 4.443 25.860 1.00 51.31 H new HETATM 0 H42 2KT A 1 -9.945 5.476 24.413 1.00 51.31 H new HETATM 0 H41 2KT A 1 -9.644 6.201 26.010 1.00 51.31 H new HETATM 0 H32 2KT A 1 -11.665 5.538 26.715 1.00 72.24 H new HETATM 0 H31 2KT A 1 -11.736 6.556 25.290 1.00 72.24 H new HETATM 12 N DBU A 2 -12.564 5.070 22.826 1.00 70.22 N HETATM 13 CA DBU A 2 -13.399 5.472 21.827 1.00 54.05 C HETATM 14 CB DBU A 2 -13.735 6.765 21.698 1.00 5.54 C HETATM 15 CG DBU A 2 -13.175 7.763 22.670 1.00 22.43 C HETATM 16 C DBU A 2 -13.954 4.442 20.859 1.00 72.13 C HETATM 17 O DBU A 2 -13.238 3.858 20.045 1.00 11.00 O HETATM 0 HG3 DBU A 2 -13.485 7.500 23.681 1.00 22.43 H new HETATM 0 HG2 DBU A 2 -12.087 7.757 22.611 1.00 22.43 H new HETATM 0 HG1 DBU A 2 -13.546 8.758 22.424 1.00 22.43 H new HETATM 0 HB DBU A 2 -14.404 7.086 20.900 1.00 5.54 H new ATOM 23 N PRO A 3 -15.266 4.185 20.970 1.00 51.32 N ATOM 24 CA PRO A 3 -15.952 3.194 20.136 1.00 52.23 C ATOM 25 C PRO A 3 -16.062 3.637 18.681 1.00 53.42 C ATOM 26 O PRO A 3 -17.159 3.721 18.129 1.00 70.21 O ATOM 27 CB PRO A 3 -17.341 3.096 20.771 1.00 12.24 C ATOM 28 CG PRO A 3 -17.541 4.408 21.449 1.00 73.13 C ATOM 29 CD PRO A 3 -16.181 4.843 21.918 1.00 44.41 C ATOM 0 HA PRO A 3 -15.415 2.246 20.105 1.00 52.23 H new ATOM 0 HB2 PRO A 3 -18.109 2.918 20.018 1.00 12.24 H new ATOM 0 HB3 PRO A 3 -17.394 2.271 21.481 1.00 12.24 H new ATOM 0 HG2 PRO A 3 -17.970 5.140 20.764 1.00 73.13 H new ATOM 0 HG3 PRO A 3 -18.231 4.313 22.287 1.00 73.13 H new ATOM 0 HD2 PRO A 3 -16.075 5.928 21.892 1.00 44.41 H new ATOM 0 HD3 PRO A 3 -15.990 4.529 22.944 1.00 44.41 H new ATOM 37 N ALA A 4 -14.919 3.920 18.065 1.00 10.00 N ATOM 38 CA ALA A 4 -14.887 4.352 16.673 1.00 15.23 C ATOM 39 C ALA A 4 -15.117 5.856 16.560 1.00 61.50 C ATOM 40 O ALA A 4 -14.225 6.597 16.134 1.00 60.23 O ATOM 41 CB ALA A 4 -15.928 3.595 15.862 1.00 71.12 C ATOM 0 H ALA A 4 -14.002 3.858 18.508 1.00 10.00 H new ATOM 0 HA ALA A 4 -13.898 4.131 16.272 1.00 15.23 H new ATOM 0 HB1 ALA A 4 -15.893 3.927 14.825 1.00 71.12 H new ATOM 0 HB2 ALA A 4 -15.718 2.526 15.908 1.00 71.12 H new ATOM 0 HB3 ALA A 4 -16.919 3.788 16.272 1.00 71.12 H new HETATM 47 N DBU A 5 -16.310 6.297 16.941 1.00 42.33 N HETATM 48 CA DBU A 5 -16.600 7.625 16.837 1.00 43.20 C HETATM 49 CB DBU A 5 -16.837 8.358 17.936 1.00 4.41 C HETATM 50 CG DBU A 5 -16.776 7.695 19.281 1.00 40.30 C HETATM 51 C DBU A 5 -16.658 8.270 15.464 1.00 41.53 C HETATM 52 O DBU A 5 -15.646 8.751 14.942 1.00 22.44 O HETATM 0 HG3 DBU A 5 -17.512 6.892 19.325 1.00 40.30 H new HETATM 0 HG2 DBU A 5 -15.780 7.282 19.438 1.00 40.30 H new HETATM 0 HG1 DBU A 5 -16.992 8.428 20.058 1.00 40.30 H new HETATM 0 HB DBU A 5 -17.070 9.419 17.853 1.00 4.41 H new HETATM 58 N DBU A 6 -17.844 8.250 14.867 1.00 42.24 N HETATM 59 CA DBU A 6 -17.970 8.750 13.605 1.00 61.44 C HETATM 60 CB DBU A 6 -18.526 9.954 13.401 1.00 15.13 C HETATM 61 CG DBU A 6 -19.006 10.744 14.584 1.00 73.41 C HETATM 62 C DBU A 6 -17.479 7.929 12.425 1.00 30.53 C HETATM 63 O DBU A 6 -16.638 8.370 11.640 1.00 74.43 O HETATM 0 HG3 DBU A 6 -19.771 10.177 15.114 1.00 73.41 H new HETATM 0 HG2 DBU A 6 -18.169 10.940 15.254 1.00 73.41 H new HETATM 0 HG1 DBU A 6 -19.427 11.690 14.243 1.00 73.41 H new HETATM 0 HB DBU A 6 -18.628 10.353 12.392 1.00 15.13 H new HETATM 69 N DAL A 7 -17.986 6.712 12.322 1.00 71.41 N HETATM 70 CA DAL A 7 -17.575 5.803 11.265 1.00 65.43 C HETATM 71 CB DAL A 7 -18.422 6.035 10.018 1.00 45.55 C HETATM 72 C DAL A 7 -17.699 4.346 11.709 1.00 74.25 C HETATM 73 O DAL A 7 -16.767 3.557 11.524 1.00 45.50 O HETATM 0 HB3 DAL A 7 -19.472 5.859 10.253 1.00 45.55 H new HETATM 0 HB2 DAL A 7 -18.294 7.062 9.677 1.00 45.55 H new HETATM 0 HA DAL A 7 -16.528 6.003 11.037 1.00 65.43 H new HETATM 78 N DHA A 8 -18.848 4.010 12.291 1.00 54.41 N HETATM 79 CA DHA A 8 -19.074 2.732 12.732 1.00 13.45 C HETATM 80 CB DHA A 8 -19.384 2.512 14.016 1.00 55.54 C HETATM 81 C DHA A 8 -18.945 1.644 11.842 1.00 53.13 C HETATM 82 O DHA A 8 -18.046 1.606 11.002 1.00 4.44 O HETATM 0 HB2 DHA A 8 -19.564 1.496 14.367 1.00 55.54 H new HETATM 0 HB1 DHA A 8 -19.457 3.349 14.710 1.00 55.54 H new ATOM 86 N TRP A 9 -19.904 0.728 11.916 1.00 52.40 N ATOM 87 CA TRP A 9 -19.956 -0.400 10.994 1.00 60.43 C ATOM 88 C TRP A 9 -19.948 0.079 9.546 1.00 24.52 C ATOM 89 O TRP A 9 -19.192 -0.430 8.717 1.00 2.13 O ATOM 90 CB TRP A 9 -21.204 -1.244 11.258 1.00 71.15 C ATOM 91 CG TRP A 9 -21.100 -2.090 12.491 1.00 41.43 C ATOM 92 CD1 TRP A 9 -21.948 -2.086 13.561 1.00 2.42 C ATOM 93 CD2 TRP A 9 -20.089 -3.061 12.781 1.00 60.14 C ATOM 94 NE1 TRP A 9 -21.525 -2.996 14.499 1.00 21.23 N ATOM 95 CE2 TRP A 9 -20.387 -3.608 14.044 1.00 73.41 C ATOM 96 CE3 TRP A 9 -18.962 -3.524 12.095 1.00 13.44 C ATOM 97 CZ2 TRP A 9 -19.598 -4.592 14.634 1.00 73.44 C ATOM 98 CZ3 TRP A 9 -18.180 -4.500 12.682 1.00 31.02 C ATOM 99 CH2 TRP A 9 -18.501 -5.026 13.940 1.00 31.55 C ATOM 0 H TRP A 9 -20.656 0.745 12.605 1.00 52.40 H new ATOM 0 HA TRP A 9 -19.070 -1.013 11.159 1.00 60.43 H new ATOM 0 HB2 TRP A 9 -22.067 -0.584 11.351 1.00 71.15 H new ATOM 0 HB3 TRP A 9 -21.386 -1.889 10.398 1.00 71.15 H new ATOM 0 HD1 TRP A 9 -22.823 -1.460 13.656 1.00 2.42 H new ATOM 0 HE1 TRP A 9 -21.984 -3.185 15.390 1.00 21.23 H new ATOM 0 HE3 TRP A 9 -18.707 -3.126 11.124 1.00 13.44 H new ATOM 0 HZ2 TRP A 9 -19.843 -4.998 15.604 1.00 73.44 H new ATOM 0 HZ3 TRP A 9 -17.306 -4.864 12.162 1.00 31.02 H new ATOM 0 HH2 TRP A 9 -17.870 -5.789 14.371 1.00 31.55 H new ATOM 110 N THR A 10 -20.793 1.060 9.247 1.00 3.31 N ATOM 111 CA THR A 10 -20.883 1.607 7.899 1.00 22.01 C ATOM 112 C THR A 10 -19.499 1.801 7.291 1.00 44.21 C ATOM 113 O THR A 10 -19.143 1.147 6.311 1.00 65.55 O ATOM 114 CB THR A 10 -21.630 2.954 7.888 1.00 4.20 C ATOM 115 OG1 THR A 10 -22.914 2.807 8.504 1.00 51.45 O ATOM 116 CG2 THR A 10 -21.799 3.467 6.466 1.00 4.50 C ATOM 0 H THR A 10 -21.425 1.492 9.921 1.00 3.31 H new ATOM 0 HA THR A 10 -21.441 0.886 7.302 1.00 22.01 H new ATOM 0 HB THR A 10 -21.039 3.677 8.450 1.00 4.20 H new ATOM 0 HG1 THR A 10 -23.382 3.668 8.495 1.00 51.45 H new ATOM 0 HG21 THR A 10 -22.329 4.419 6.483 1.00 4.50 H new ATOM 0 HG22 THR A 10 -20.819 3.606 6.010 1.00 4.50 H new ATOM 0 HG23 THR A 10 -22.371 2.744 5.884 1.00 4.50 H new ATOM 124 N CYS A 11 -18.721 2.704 7.878 1.00 3.23 N ATOM 125 CA CYS A 11 -17.374 2.985 7.395 1.00 73.13 C ATOM 126 C CYS A 11 -16.545 1.706 7.320 1.00 33.14 C ATOM 127 O CYS A 11 -15.733 1.532 6.411 1.00 55.51 O ATOM 128 CB CYS A 11 -16.684 4.001 8.307 1.00 62.03 C ATOM 129 SG CYS A 11 -17.581 5.577 8.477 1.00 11.24 S ATOM 0 H CYS A 11 -19.001 3.254 8.690 1.00 3.23 H new ATOM 0 HA CYS A 11 -17.455 3.404 6.392 1.00 73.13 H new ATOM 0 HB2 CYS A 11 -16.557 3.559 9.295 1.00 62.03 H new ATOM 0 HB3 CYS A 11 -15.686 4.203 7.918 1.00 62.03 H new ATOM 134 N ILE A 12 -16.756 0.814 8.283 1.00 52.15 N ATOM 135 CA ILE A 12 -16.030 -0.449 8.325 1.00 1.12 C ATOM 136 C ILE A 12 -16.337 -1.301 7.099 1.00 63.25 C ATOM 137 O ILE A 12 -15.467 -1.515 6.248 1.00 63.15 O ATOM 138 CB ILE A 12 -16.372 -1.253 9.594 1.00 54.34 C ATOM 139 CG1 ILE A 12 -15.518 -0.778 10.771 1.00 62.33 C ATOM 140 CG2 ILE A 12 -16.168 -2.740 9.349 1.00 31.31 C ATOM 141 CD1 ILE A 12 -15.908 -1.403 12.092 1.00 73.54 C ATOM 0 H ILE A 12 -17.423 0.943 9.044 1.00 52.15 H new ATOM 0 HA ILE A 12 -14.968 -0.202 8.336 1.00 1.12 H new ATOM 0 HB ILE A 12 -17.420 -1.086 9.841 1.00 54.34 H new ATOM 0 HG12 ILE A 12 -14.472 -1.006 10.565 1.00 62.33 H new ATOM 0 HG13 ILE A 12 -15.598 0.306 10.853 1.00 62.33 H new ATOM 0 HG21 ILE A 12 -16.414 -3.295 10.254 1.00 31.31 H new ATOM 0 HG22 ILE A 12 -16.816 -3.067 8.536 1.00 31.31 H new ATOM 0 HG23 ILE A 12 -15.128 -2.925 9.081 1.00 31.31 H new ATOM 0 HD11 ILE A 12 -15.261 -1.020 12.881 1.00 73.54 H new ATOM 0 HD12 ILE A 12 -16.944 -1.154 12.320 1.00 73.54 H new ATOM 0 HD13 ILE A 12 -15.801 -2.486 12.028 1.00 73.54 H new HETATM 153 N DBU A 13 -17.572 -1.782 7.013 1.00 43.50 N HETATM 154 CA DBU A 13 -17.912 -2.577 5.960 1.00 72.40 C HETATM 155 CB DBU A 13 -18.478 -3.777 6.168 1.00 53.41 C HETATM 156 CG DBU A 13 -18.733 -4.228 7.576 1.00 4.45 C HETATM 157 C DBU A 13 -17.641 -2.098 4.545 1.00 61.21 C HETATM 158 O DBU A 13 -17.248 -2.873 3.673 1.00 52.31 O HETATM 0 HG3 DBU A 13 -17.790 -4.274 8.120 1.00 4.45 H new HETATM 0 HG2 DBU A 13 -19.402 -3.522 8.069 1.00 4.45 H new HETATM 0 HG1 DBU A 13 -19.193 -5.216 7.564 1.00 4.45 H new HETATM 0 HB DBU A 13 -18.748 -4.414 5.326 1.00 53.41 H new HETATM 0 H DBU A 13 -17.747 -2.097 7.967 1.00 43.50 H new ATOM 164 N ALA A 14 -17.886 -0.813 4.314 1.00 43.51 N ATOM 165 CA ALA A 14 -17.701 -0.225 2.993 1.00 44.01 C ATOM 166 C ALA A 14 -16.231 -0.241 2.586 1.00 71.22 C ATOM 167 O ALA A 14 -15.895 -0.571 1.449 1.00 33.53 O ATOM 168 CB ALA A 14 -18.242 1.197 2.967 1.00 22.21 C ATOM 0 H ALA A 14 -18.213 -0.159 5.025 1.00 43.51 H new ATOM 0 HA ALA A 14 -18.257 -0.827 2.274 1.00 44.01 H new ATOM 0 HB1 ALA A 14 -18.097 1.623 1.974 1.00 22.21 H new ATOM 0 HB2 ALA A 14 -19.306 1.186 3.205 1.00 22.21 H new ATOM 0 HB3 ALA A 14 -17.711 1.802 3.703 1.00 22.21 H new ATOM 174 N GLY A 15 -15.358 0.119 3.522 1.00 32.31 N ATOM 175 CA GLY A 15 -13.935 0.139 3.241 1.00 43.35 C ATOM 176 C GLY A 15 -13.348 -1.253 3.117 1.00 40.25 C ATOM 177 O GLY A 15 -12.610 -1.542 2.175 1.00 44.33 O ATOM 0 H GLY A 15 -15.611 0.397 4.470 1.00 32.31 H new ATOM 0 HA2 GLY A 15 -13.758 0.688 2.316 1.00 43.35 H new ATOM 0 HA3 GLY A 15 -13.419 0.678 4.035 1.00 43.35 H new ATOM 181 N VAL A 16 -13.675 -2.118 4.071 1.00 73.53 N ATOM 182 CA VAL A 16 -13.175 -3.488 4.065 1.00 72.02 C ATOM 183 C VAL A 16 -13.398 -4.148 2.709 1.00 63.42 C ATOM 184 O VAL A 16 -12.490 -4.784 2.162 1.00 1.10 O ATOM 185 CB VAL A 16 -13.854 -4.338 5.155 1.00 31.21 C ATOM 186 CG1 VAL A 16 -13.498 -5.807 4.986 1.00 24.21 C ATOM 187 CG2 VAL A 16 -13.462 -3.842 6.538 1.00 1.44 C ATOM 0 H VAL A 16 -14.284 -1.895 4.858 1.00 73.53 H new ATOM 0 HA VAL A 16 -12.106 -3.436 4.269 1.00 72.02 H new ATOM 0 HB VAL A 16 -14.934 -4.236 5.050 1.00 31.21 H new ATOM 0 HG11 VAL A 16 -13.987 -6.392 5.765 1.00 24.21 H new ATOM 0 HG12 VAL A 16 -13.834 -6.153 4.008 1.00 24.21 H new ATOM 0 HG13 VAL A 16 -12.418 -5.931 5.063 1.00 24.21 H new ATOM 0 HG21 VAL A 16 -13.951 -4.454 7.296 1.00 1.44 H new ATOM 0 HG22 VAL A 16 -12.381 -3.912 6.657 1.00 1.44 H new ATOM 0 HG23 VAL A 16 -13.773 -2.804 6.654 1.00 1.44 H new HETATM 197 N DBU A 17 -14.603 -3.995 2.173 1.00 31.03 N HETATM 198 CA DBU A 17 -14.887 -4.584 0.977 1.00 12.50 C HETATM 199 CB DBU A 17 -15.967 -5.371 0.845 1.00 44.54 C HETATM 200 CG DBU A 17 -16.857 -5.592 2.032 1.00 2.34 C HETATM 201 C DBU A 17 -13.968 -4.346 -0.208 1.00 0.41 C HETATM 202 O DBU A 17 -13.723 -5.241 -1.017 1.00 1.14 O HETATM 0 HG3 DBU A 17 -16.283 -6.050 2.837 1.00 2.34 H new HETATM 0 HG2 DBU A 17 -17.256 -4.636 2.370 1.00 2.34 H new HETATM 0 HG1 DBU A 17 -17.680 -6.250 1.752 1.00 2.34 H new HETATM 0 HB DBU A 17 -16.194 -5.843 -0.111 1.00 44.54 H new HETATM 0 H DBU A 17 -15.213 -4.151 2.976 1.00 31.03 H new ATOM 208 N VAL A 18 -13.483 -3.114 -0.324 1.00 42.50 N ATOM 209 CA VAL A 18 -12.614 -2.735 -1.432 1.00 74.15 C ATOM 210 C VAL A 18 -11.225 -3.343 -1.274 1.00 52.34 C ATOM 211 O VAL A 18 -10.673 -3.920 -2.213 1.00 0.41 O ATOM 212 CB VAL A 18 -12.484 -1.205 -1.546 1.00 5.43 C ATOM 213 CG1 VAL A 18 -11.328 -0.834 -2.463 1.00 54.23 C ATOM 214 CG2 VAL A 18 -13.786 -0.594 -2.041 1.00 61.20 C ATOM 0 H VAL A 18 -13.677 -2.361 0.336 1.00 42.50 H new ATOM 0 HA VAL A 18 -13.074 -3.121 -2.341 1.00 74.15 H new ATOM 0 HB VAL A 18 -12.275 -0.801 -0.555 1.00 5.43 H new ATOM 0 HG11 VAL A 18 -11.252 0.251 -2.531 1.00 54.23 H new ATOM 0 HG12 VAL A 18 -10.400 -1.238 -2.060 1.00 54.23 H new ATOM 0 HG13 VAL A 18 -11.504 -1.249 -3.456 1.00 54.23 H new ATOM 0 HG21 VAL A 18 -13.675 0.488 -2.115 1.00 61.20 H new ATOM 0 HG22 VAL A 18 -14.030 -1.002 -3.022 1.00 61.20 H new ATOM 0 HG23 VAL A 18 -14.588 -0.829 -1.341 1.00 61.20 H new HETATM 224 N DAL A 19 -10.663 -3.212 -0.085 1.00 32.05 N HETATM 225 CA DAL A 19 -9.339 -3.742 0.194 1.00 24.12 C HETATM 226 CB DAL A 19 -8.292 -2.982 -0.615 1.00 21.43 C HETATM 227 C DAL A 19 -9.260 -5.233 -0.131 1.00 51.04 C HETATM 228 O DAL A 19 -8.356 -5.682 -0.835 1.00 23.23 O HETATM 0 HB3 DAL A 19 -8.505 -3.090 -1.679 1.00 21.43 H new HETATM 0 HB2 DAL A 19 -8.320 -1.926 -0.345 1.00 21.43 H new HETATM 0 HA DAL A 19 -9.142 -3.613 1.258 1.00 24.12 H new ATOM 233 N ALA A 20 -10.216 -5.994 0.392 1.00 62.02 N ATOM 234 CA ALA A 20 -10.258 -7.433 0.162 1.00 11.21 C ATOM 235 C ALA A 20 -10.448 -7.747 -1.318 1.00 34.11 C ATOM 236 O ALA A 20 -10.461 -8.911 -1.718 1.00 61.04 O ATOM 237 CB ALA A 20 -11.370 -8.066 0.985 1.00 22.24 C ATOM 0 H ALA A 20 -10.971 -5.638 0.978 1.00 62.02 H new ATOM 0 HA ALA A 20 -9.303 -7.855 0.476 1.00 11.21 H new ATOM 0 HB1 ALA A 20 -11.390 -9.141 0.804 1.00 22.24 H new ATOM 0 HB2 ALA A 20 -11.190 -7.880 2.044 1.00 22.24 H new ATOM 0 HB3 ALA A 20 -12.328 -7.632 0.698 1.00 22.24 H new ATOM 243 N SER A 21 -10.597 -6.702 -2.126 1.00 21.13 N ATOM 244 CA SER A 21 -10.791 -6.867 -3.561 1.00 73.44 C ATOM 245 C SER A 21 -9.452 -7.006 -4.279 1.00 1.14 C ATOM 246 O SER A 21 -9.262 -7.908 -5.095 1.00 60.15 O ATOM 247 CB SER A 21 -11.568 -5.679 -4.132 1.00 61.34 C ATOM 248 OG SER A 21 -12.670 -5.345 -3.306 1.00 25.51 O ATOM 0 H SER A 21 -10.587 -5.732 -1.811 1.00 21.13 H new ATOM 0 HA SER A 21 -11.366 -7.779 -3.722 1.00 73.44 H new ATOM 0 HB2 SER A 21 -10.906 -4.818 -4.225 1.00 61.34 H new ATOM 0 HB3 SER A 21 -11.921 -5.920 -5.135 1.00 61.34 H new ATOM 0 HG SER A 21 -12.421 -5.461 -2.365 1.00 25.51 H new ATOM 254 N LEU A 22 -8.526 -6.106 -3.968 1.00 3.25 N ATOM 255 CA LEU A 22 -7.203 -6.126 -4.581 1.00 65.04 C ATOM 256 C LEU A 22 -6.113 -6.263 -3.523 1.00 31.44 C ATOM 257 O LEU A 22 -5.218 -7.100 -3.643 1.00 22.34 O ATOM 258 CB LEU A 22 -6.978 -4.852 -5.398 1.00 71.31 C ATOM 259 CG LEU A 22 -8.190 -4.326 -6.168 1.00 31.22 C ATOM 260 CD1 LEU A 22 -7.774 -3.227 -7.133 1.00 64.30 C ATOM 261 CD2 LEU A 22 -8.882 -5.459 -6.912 1.00 43.24 C ATOM 0 H LEU A 22 -8.667 -5.353 -3.295 1.00 3.25 H new ATOM 0 HA LEU A 22 -7.151 -6.990 -5.244 1.00 65.04 H new ATOM 0 HB2 LEU A 22 -6.633 -4.068 -4.724 1.00 71.31 H new ATOM 0 HB3 LEU A 22 -6.173 -5.038 -6.109 1.00 71.31 H new ATOM 0 HG LEU A 22 -8.896 -3.904 -5.452 1.00 31.22 H new ATOM 0 HD11 LEU A 22 -8.650 -2.865 -7.672 1.00 64.30 H new ATOM 0 HD12 LEU A 22 -7.325 -2.404 -6.576 1.00 64.30 H new ATOM 0 HD13 LEU A 22 -7.048 -3.622 -7.844 1.00 64.30 H new ATOM 0 HD21 LEU A 22 -9.742 -5.066 -7.454 1.00 43.24 H new ATOM 0 HD22 LEU A 22 -8.184 -5.911 -7.617 1.00 43.24 H new ATOM 0 HD23 LEU A 22 -9.216 -6.212 -6.198 1.00 43.24 H new ATOM 273 N CYS A 23 -6.197 -5.438 -2.485 1.00 5.13 N ATOM 274 CA CYS A 23 -5.220 -5.467 -1.403 1.00 64.50 C ATOM 275 C CYS A 23 -4.626 -6.864 -1.245 1.00 23.25 C ATOM 276 O CYS A 23 -5.326 -7.834 -0.954 1.00 61.43 O ATOM 277 CB CYS A 23 -5.868 -5.025 -0.090 1.00 30.02 C ATOM 278 SG CYS A 23 -6.639 -3.376 -0.160 1.00 31.01 S ATOM 0 H CYS A 23 -6.932 -4.740 -2.370 1.00 5.13 H new ATOM 0 HA CYS A 23 -4.416 -4.775 -1.654 1.00 64.50 H new ATOM 0 HB2 CYS A 23 -6.625 -5.756 0.194 1.00 30.02 H new ATOM 0 HB3 CYS A 23 -5.112 -5.028 0.695 1.00 30.02 H new ATOM 283 N PRO A 24 -3.303 -6.970 -1.439 1.00 62.10 N ATOM 284 CA PRO A 24 -2.585 -8.243 -1.322 1.00 41.22 C ATOM 285 C PRO A 24 -2.946 -8.997 -0.047 1.00 71.33 C ATOM 286 O PRO A 24 -3.125 -8.393 1.011 1.00 1.11 O ATOM 287 CB PRO A 24 -1.114 -7.819 -1.294 1.00 72.35 C ATOM 288 CG PRO A 24 -1.082 -6.517 -2.016 1.00 45.54 C ATOM 289 CD PRO A 24 -2.406 -5.855 -1.787 1.00 61.34 C ATOM 0 HA PRO A 24 -2.831 -8.926 -2.135 1.00 41.22 H new ATOM 0 HB2 PRO A 24 -0.752 -7.714 -0.271 1.00 72.35 H new ATOM 0 HB3 PRO A 24 -0.479 -8.558 -1.783 1.00 72.35 H new ATOM 0 HG2 PRO A 24 -0.269 -5.891 -1.647 1.00 45.54 H new ATOM 0 HG3 PRO A 24 -0.907 -6.671 -3.081 1.00 45.54 H new ATOM 0 HD2 PRO A 24 -2.352 -5.120 -0.984 1.00 61.34 H new ATOM 0 HD3 PRO A 24 -2.749 -5.329 -2.678 1.00 61.34 H new HETATM 297 N DBB A 25 -3.050 -10.311 -0.156 1.00 35.23 N HETATM 298 CA DBB A 25 -3.397 -11.150 0.979 1.00 24.24 C HETATM 299 C DBB A 25 -4.896 -11.376 1.046 1.00 44.34 C HETATM 300 O DBB A 25 -5.370 -12.207 1.827 1.00 1.01 O HETATM 301 CB DBB A 25 -2.673 -12.511 0.899 1.00 1.35 C HETATM 302 CG DBB A 25 -1.164 -12.265 0.911 1.00 13.52 C HETATM 0 HG3 DBB A 25 -0.889 -11.649 0.055 1.00 13.52 H new HETATM 0 HG2 DBB A 25 -0.886 -11.752 1.832 1.00 13.52 H new HETATM 0 HG1 DBB A 25 -0.639 -13.219 0.855 1.00 13.52 H new HETATM 0 HB2 DBB A 25 -2.962 -13.040 -0.009 1.00 1.35 H new HETATM 0 HA DBB A 25 -3.076 -10.631 1.882 1.00 24.24 H new HETATM 309 N DBU A 26 -5.640 -10.625 0.242 1.00 10.23 N HETATM 310 CA DBU A 26 -6.998 -10.736 0.285 1.00 20.03 C HETATM 311 CB DBU A 26 -7.759 -9.673 0.588 1.00 11.34 C HETATM 312 CG DBU A 26 -7.093 -8.359 0.878 1.00 73.24 C HETATM 313 C DBU A 26 -7.646 -12.078 -0.008 1.00 42.44 C HETATM 314 O DBU A 26 -8.862 -12.238 0.100 1.00 24.43 O HETATM 0 HG3 DBU A 26 -6.426 -8.470 1.733 1.00 73.24 H new HETATM 0 HG2 DBU A 26 -6.517 -8.043 0.008 1.00 73.24 H new HETATM 0 HG1 DBU A 26 -7.851 -7.609 1.103 1.00 73.24 H new HETATM 0 HB DBU A 26 -8.845 -9.762 0.623 1.00 11.34 H new ATOM 320 N LYS A 27 -6.824 -13.039 -0.416 1.00 3.34 N ATOM 321 CA LYS A 27 -7.312 -14.367 -0.765 1.00 35.31 C ATOM 322 C LYS A 27 -6.593 -15.442 0.044 1.00 11.32 C ATOM 323 O LYS A 27 -6.985 -16.609 0.033 1.00 55.13 O ATOM 324 CB LYS A 27 -7.121 -14.627 -2.261 1.00 0.41 C ATOM 325 CG LYS A 27 -6.694 -16.049 -2.582 1.00 15.40 C ATOM 326 CD LYS A 27 -7.834 -17.033 -2.375 1.00 43.44 C ATOM 327 CE LYS A 27 -7.317 -18.415 -2.007 1.00 5.32 C ATOM 328 NZ LYS A 27 -8.096 -19.495 -2.673 1.00 12.50 N ATOM 0 H LYS A 27 -5.815 -12.922 -0.513 1.00 3.34 H new ATOM 0 HA LYS A 27 -8.375 -14.409 -0.528 1.00 35.31 H new ATOM 0 HB2 LYS A 27 -8.054 -14.411 -2.781 1.00 0.41 H new ATOM 0 HB3 LYS A 27 -6.373 -13.936 -2.649 1.00 0.41 H new ATOM 0 HG2 LYS A 27 -6.349 -16.102 -3.615 1.00 15.40 H new ATOM 0 HG3 LYS A 27 -5.851 -16.329 -1.950 1.00 15.40 H new ATOM 0 HD2 LYS A 27 -8.493 -16.668 -1.587 1.00 43.44 H new ATOM 0 HD3 LYS A 27 -8.431 -17.097 -3.285 1.00 43.44 H new ATOM 0 HE2 LYS A 27 -6.268 -18.497 -2.290 1.00 5.32 H new ATOM 0 HE3 LYS A 27 -7.367 -18.545 -0.926 1.00 5.32 H new ATOM 0 HZ1 LYS A 27 -7.712 -20.421 -2.396 1.00 12.50 H new ATOM 0 HZ2 LYS A 27 -9.093 -19.433 -2.384 1.00 12.50 H new ATOM 0 HZ3 LYS A 27 -8.028 -19.386 -3.705 1.00 12.50 H new ATOM 342 N CYS A 28 -5.539 -15.040 0.747 1.00 33.42 N ATOM 343 CA CYS A 28 -4.765 -15.968 1.563 1.00 35.12 C ATOM 344 C CYS A 28 -5.388 -16.124 2.948 1.00 70.44 C ATOM 345 O CYS A 28 -4.774 -15.776 3.957 1.00 45.32 O ATOM 346 CB CYS A 28 -3.321 -15.482 1.694 1.00 65.33 C ATOM 347 SG CYS A 28 -3.165 -13.735 2.186 1.00 71.23 S ATOM 0 H CYS A 28 -5.201 -14.078 0.768 1.00 33.42 H new ATOM 0 HA CYS A 28 -4.771 -16.940 1.069 1.00 35.12 H new ATOM 0 HB2 CYS A 28 -2.806 -16.102 2.427 1.00 65.33 H new ATOM 0 HB3 CYS A 28 -2.813 -15.627 0.741 1.00 65.33 H new HETATM 352 N DBB A 29 -6.602 -16.647 2.986 1.00 72.35 N HETATM 353 CA DBB A 29 -7.314 -16.845 4.237 1.00 55.42 C HETATM 354 C DBB A 29 -8.227 -15.668 4.529 1.00 72.14 C HETATM 355 O DBB A 29 -9.150 -15.774 5.336 1.00 32.31 O HETATM 356 CB DBB A 29 -8.144 -18.145 4.199 1.00 55.12 C HETATM 357 CG DBB A 29 -8.219 -18.720 5.613 1.00 23.10 C HETATM 0 HG3 DBB A 29 -7.213 -18.934 5.973 1.00 23.10 H new HETATM 0 HG2 DBB A 29 -8.695 -17.997 6.275 1.00 23.10 H new HETATM 0 HG1 DBB A 29 -8.803 -19.640 5.601 1.00 23.10 H new HETATM 0 HB2 DBB A 29 -7.686 -18.866 3.522 1.00 55.12 H new HETATM 0 HA DBB A 29 -6.571 -16.924 5.030 1.00 55.42 H new ATOM 364 N SER A 30 -7.956 -14.538 3.884 1.00 54.14 N ATOM 365 CA SER A 30 -8.744 -13.329 4.096 1.00 72.25 C ATOM 366 C SER A 30 -10.184 -13.531 3.634 1.00 71.34 C ATOM 367 O SER A 30 -11.118 -12.980 4.217 1.00 43.25 O ATOM 368 CB SER A 30 -8.118 -12.150 3.349 1.00 10.42 C ATOM 369 OG SER A 30 -9.101 -11.196 2.987 1.00 52.42 O ATOM 0 H SER A 30 -7.197 -14.434 3.210 1.00 54.14 H new ATOM 0 HA SER A 30 -8.750 -13.112 5.164 1.00 72.25 H new ATOM 0 HB2 SER A 30 -7.362 -11.678 3.977 1.00 10.42 H new ATOM 0 HB3 SER A 30 -7.610 -12.511 2.455 1.00 10.42 H new ATOM 0 HG SER A 30 -9.329 -11.304 2.040 1.00 52.42 H new ATOM 375 N ARG A 31 -10.356 -14.326 2.582 1.00 25.03 N ATOM 376 CA ARG A 31 -11.681 -14.601 2.040 1.00 2.23 C ATOM 377 C ARG A 31 -11.861 -16.093 1.775 1.00 11.32 C ATOM 378 O ARG A 31 -12.902 -16.669 2.093 1.00 61.24 O ATOM 379 CB ARG A 31 -11.900 -13.812 0.748 1.00 72.10 C ATOM 380 CG ARG A 31 -12.900 -14.458 -0.197 1.00 52.32 C ATOM 381 CD ARG A 31 -13.284 -13.517 -1.329 1.00 33.41 C ATOM 382 NE ARG A 31 -12.318 -13.555 -2.424 1.00 12.05 N ATOM 383 CZ ARG A 31 -12.480 -12.903 -3.570 1.00 34.15 C ATOM 384 NH1 ARG A 31 -13.565 -12.167 -3.770 1.00 2.15 N ATOM 385 NH2 ARG A 31 -11.556 -12.987 -4.518 1.00 54.42 N ATOM 0 H ARG A 31 -9.594 -14.791 2.088 1.00 25.03 H new ATOM 0 HA ARG A 31 -12.420 -14.289 2.778 1.00 2.23 H new ATOM 0 HB2 ARG A 31 -12.245 -12.809 0.999 1.00 72.10 H new ATOM 0 HB3 ARG A 31 -10.946 -13.701 0.233 1.00 72.10 H new ATOM 0 HG2 ARG A 31 -12.474 -15.372 -0.611 1.00 52.32 H new ATOM 0 HG3 ARG A 31 -13.793 -14.746 0.358 1.00 52.32 H new ATOM 0 HD2 ARG A 31 -14.270 -13.787 -1.706 1.00 33.41 H new ATOM 0 HD3 ARG A 31 -13.357 -12.499 -0.945 1.00 33.41 H new ATOM 0 HE ARG A 31 -11.473 -14.113 -2.302 1.00 12.05 H new ATOM 0 HH11 ARG A 31 -14.277 -12.101 -3.043 1.00 2.15 H new ATOM 0 HH12 ARG A 31 -13.687 -11.667 -4.651 1.00 2.15 H new ATOM 0 HH21 ARG A 31 -10.721 -13.552 -4.367 1.00 54.42 H new ATOM 0 HH22 ARG A 31 -11.681 -12.486 -5.398 1.00 54.42 H new ATOM 399 N CYS A 32 -10.841 -16.712 1.191 1.00 21.10 N ATOM 400 CA CYS A 32 -10.886 -18.136 0.882 1.00 61.02 C ATOM 401 C CYS A 32 -12.301 -18.567 0.508 1.00 33.14 C ATOM 402 O CYS A 32 -12.551 -19.741 0.233 1.00 5.13 O ATOM 403 CB CYS A 32 -10.390 -18.954 2.076 1.00 61.45 C ATOM 404 SG CYS A 32 -9.802 -17.947 3.475 1.00 62.02 S ATOM 0 H CYS A 32 -9.973 -16.250 0.922 1.00 21.10 H new ATOM 0 HA CYS A 32 -10.233 -18.318 0.029 1.00 61.02 H new ATOM 0 HB2 CYS A 32 -11.198 -19.599 2.421 1.00 61.45 H new ATOM 0 HB3 CYS A 32 -9.581 -19.605 1.746 1.00 61.45 H new TER 409 CYS A 32