USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 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 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0584) USER MOD Single : A 30 SER OG : rot -93:sc= 0.797 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -14.624 -2.835 14.951 1.00 31.42 C HETATM 2 C3 2KT A 1 -13.946 -2.288 15.901 1.00 3.32 C HETATM 3 C2 2KT A 1 -14.020 -1.018 15.930 1.00 42.32 C HETATM 4 O3 2KT A 1 -13.111 -0.311 15.488 1.00 45.20 O HETATM 5 C1 2KT A 1 -15.102 -0.421 16.448 1.00 63.22 C HETATM 6 O1 2KT A 1 -15.742 0.343 15.718 1.00 2.20 O HETATM 0 H43 2KT A 1 -15.678 -2.579 15.062 1.00 31.42 H new HETATM 0 H42 2KT A 1 -14.261 -2.472 13.989 1.00 31.42 H new HETATM 0 H41 2KT A 1 -14.507 -3.918 14.997 1.00 31.42 H new HETATM 0 H32 2KT A 1 -14.295 -2.683 16.855 1.00 3.32 H new HETATM 0 H31 2KT A 1 -12.900 -2.578 15.799 1.00 3.32 H new HETATM 12 N DBU A 2 -15.435 -0.673 17.708 1.00 32.12 N HETATM 13 CA DBU A 2 -16.552 -0.096 18.236 1.00 23.34 C HETATM 14 CB DBU A 2 -17.537 -0.856 18.740 1.00 53.21 C HETATM 15 CG DBU A 2 -17.391 -2.349 18.714 1.00 34.24 C HETATM 16 C DBU A 2 -16.675 1.417 18.247 1.00 52.12 C HETATM 17 O DBU A 2 -17.127 2.042 17.287 1.00 33.01 O HETATM 0 HG3 DBU A 2 -17.287 -2.686 17.683 1.00 34.24 H new HETATM 0 HG2 DBU A 2 -16.506 -2.638 19.281 1.00 34.24 H new HETATM 0 HG1 DBU A 2 -18.274 -2.809 19.159 1.00 34.24 H new HETATM 0 HB DBU A 2 -18.430 -0.395 19.162 1.00 53.21 H new ATOM 23 N PRO A 3 -16.292 2.025 19.379 1.00 0.23 N ATOM 24 CA PRO A 3 -16.379 3.476 19.567 1.00 43.41 C ATOM 25 C PRO A 3 -15.374 4.233 18.705 1.00 52.41 C ATOM 26 O PRO A 3 -14.553 4.994 19.216 1.00 64.03 O ATOM 27 CB PRO A 3 -16.056 3.662 21.052 1.00 51.03 C ATOM 28 CG PRO A 3 -15.232 2.474 21.412 1.00 53.13 C ATOM 29 CD PRO A 3 -15.744 1.343 20.564 1.00 70.25 C ATOM 0 HA PRO A 3 -17.354 3.867 19.277 1.00 43.41 H new ATOM 0 HB2 PRO A 3 -15.510 4.590 21.225 1.00 51.03 H new ATOM 0 HB3 PRO A 3 -16.965 3.710 21.652 1.00 51.03 H new ATOM 0 HG2 PRO A 3 -14.175 2.659 21.219 1.00 53.13 H new ATOM 0 HG3 PRO A 3 -15.326 2.240 22.472 1.00 53.13 H new ATOM 0 HD2 PRO A 3 -14.947 0.649 20.296 1.00 70.25 H new ATOM 0 HD3 PRO A 3 -16.508 0.765 21.084 1.00 70.25 H new ATOM 37 N ALA A 4 -15.446 4.020 17.395 1.00 12.21 N ATOM 38 CA ALA A 4 -14.545 4.685 16.462 1.00 25.42 C ATOM 39 C ALA A 4 -15.070 6.064 16.078 1.00 33.45 C ATOM 40 O ALA A 4 -15.435 6.297 14.921 1.00 2.43 O ATOM 41 CB ALA A 4 -14.346 3.829 15.220 1.00 60.10 C ATOM 0 H ALA A 4 -16.119 3.392 16.956 1.00 12.21 H new ATOM 0 HA ALA A 4 -13.583 4.817 16.957 1.00 25.42 H new ATOM 0 HB1 ALA A 4 -13.671 4.338 14.532 1.00 60.10 H new ATOM 0 HB2 ALA A 4 -13.917 2.868 15.505 1.00 60.10 H new ATOM 0 HB3 ALA A 4 -15.307 3.667 14.732 1.00 60.10 H new HETATM 47 N DBU A 5 -15.108 6.968 17.050 1.00 44.42 N HETATM 48 CA DBU A 5 -15.597 8.214 16.790 1.00 65.00 C HETATM 49 CB DBU A 5 -15.981 9.018 17.794 1.00 21.20 C HETATM 50 CG DBU A 5 -15.863 8.526 19.207 1.00 62.32 C HETATM 51 C DBU A 5 -15.709 8.686 15.351 1.00 25.20 C HETATM 52 O DBU A 5 -16.769 8.579 14.727 1.00 54.13 O HETATM 0 HG3 DBU A 5 -16.467 7.627 19.331 1.00 62.32 H new HETATM 0 HG2 DBU A 5 -14.820 8.295 19.426 1.00 62.32 H new HETATM 0 HG1 DBU A 5 -16.215 9.298 19.892 1.00 62.32 H new HETATM 0 HB DBU A 5 -16.373 10.014 17.586 1.00 21.20 H new HETATM 0 H DBU A 5 -15.032 6.641 18.013 1.00 44.42 H new HETATM 58 N DBU A 6 -14.615 9.239 14.839 1.00 73.55 N HETATM 59 CA DBU A 6 -14.649 9.748 13.575 1.00 44.13 C HETATM 60 CB DBU A 6 -14.613 11.075 13.374 1.00 33.13 C HETATM 61 CG DBU A 6 -14.535 11.989 14.562 1.00 42.01 C HETATM 62 C DBU A 6 -14.731 8.801 12.391 1.00 74.12 C HETATM 63 O DBU A 6 -14.045 8.971 11.382 1.00 62.42 O HETATM 0 HG3 DBU A 6 -15.406 11.833 15.199 1.00 42.01 H new HETATM 0 HG2 DBU A 6 -13.628 11.774 15.128 1.00 42.01 H new HETATM 0 HG1 DBU A 6 -14.514 13.025 14.223 1.00 42.01 H new HETATM 0 HB DBU A 6 -14.640 11.482 12.363 1.00 33.13 H new HETATM 69 N DAL A 7 -15.557 7.777 12.531 1.00 44.01 N HETATM 70 CA DAL A 7 -15.704 6.770 11.493 1.00 42.34 C HETATM 71 CB DAL A 7 -16.738 7.226 10.468 1.00 63.55 C HETATM 72 C DAL A 7 -16.121 5.424 12.083 1.00 0.12 C HETATM 73 O DAL A 7 -15.333 4.473 12.080 1.00 71.33 O HETATM 0 HB3 DAL A 7 -17.698 7.375 10.962 1.00 63.55 H new HETATM 0 HB2 DAL A 7 -16.413 8.163 10.015 1.00 63.55 H new HETATM 0 HA DAL A 7 -14.737 6.644 11.005 1.00 42.34 H new HETATM 78 N DHA A 8 -17.352 5.364 12.585 1.00 13.34 N HETATM 79 CA DHA A 8 -17.836 4.210 13.144 1.00 73.32 C HETATM 80 CB DHA A 8 -18.310 4.219 14.395 1.00 33.13 C HETATM 81 C DHA A 8 -17.802 3.003 12.411 1.00 34.34 C HETATM 82 O DHA A 8 -16.969 2.814 11.525 1.00 11.22 O HETATM 0 HB2 DHA A 8 -18.695 3.301 14.839 1.00 33.13 H new HETATM 0 HB1 DHA A 8 -18.312 5.145 14.971 1.00 33.13 H new ATOM 86 N TRP A 9 -18.777 2.142 12.683 1.00 4.23 N ATOM 87 CA TRP A 9 -18.926 0.897 11.938 1.00 14.23 C ATOM 88 C TRP A 9 -19.024 1.167 10.441 1.00 50.21 C ATOM 89 O TRP A 9 -18.534 0.386 9.625 1.00 30.51 O ATOM 90 CB TRP A 9 -20.167 0.140 12.414 1.00 12.05 C ATOM 91 CG TRP A 9 -19.914 -0.719 13.616 1.00 21.21 C ATOM 92 CD1 TRP A 9 -20.212 -0.420 14.915 1.00 64.10 C ATOM 93 CD2 TRP A 9 -19.309 -2.017 13.630 1.00 53.04 C ATOM 94 NE1 TRP A 9 -19.828 -1.454 15.735 1.00 14.11 N ATOM 95 CE2 TRP A 9 -19.273 -2.446 14.971 1.00 52.21 C ATOM 96 CE3 TRP A 9 -18.797 -2.859 12.639 1.00 30.33 C ATOM 97 CZ2 TRP A 9 -18.744 -3.678 15.344 1.00 61.30 C ATOM 98 CZ3 TRP A 9 -18.272 -4.082 13.011 1.00 22.12 C ATOM 99 CH2 TRP A 9 -18.249 -4.483 14.354 1.00 50.23 C ATOM 0 H TRP A 9 -19.475 2.283 13.413 1.00 4.23 H new ATOM 0 HA TRP A 9 -18.043 0.285 12.121 1.00 14.23 H new ATOM 0 HB2 TRP A 9 -20.954 0.857 12.648 1.00 12.05 H new ATOM 0 HB3 TRP A 9 -20.537 -0.485 11.601 1.00 12.05 H new ATOM 0 HD1 TRP A 9 -20.680 0.494 15.249 1.00 64.10 H new ATOM 0 HE1 TRP A 9 -19.938 -1.479 16.749 1.00 14.11 H new ATOM 0 HE3 TRP A 9 -18.811 -2.559 11.601 1.00 30.33 H new ATOM 0 HZ2 TRP A 9 -18.725 -3.988 16.378 1.00 61.30 H new ATOM 0 HZ3 TRP A 9 -17.872 -4.740 12.254 1.00 22.12 H new ATOM 0 HH2 TRP A 9 -17.833 -5.445 14.612 1.00 50.23 H new ATOM 110 N THR A 10 -19.660 2.279 10.084 1.00 3.24 N ATOM 111 CA THR A 10 -19.822 2.651 8.685 1.00 51.42 C ATOM 112 C THR A 10 -18.474 2.741 7.980 1.00 44.13 C ATOM 113 O THR A 10 -18.191 1.975 7.058 1.00 53.34 O ATOM 114 CB THR A 10 -20.553 4.000 8.543 1.00 33.23 C ATOM 115 OG1 THR A 10 -21.827 3.937 9.194 1.00 74.22 O ATOM 116 CG2 THR A 10 -20.744 4.361 7.078 1.00 63.01 C ATOM 0 H THR A 10 -20.071 2.937 10.746 1.00 3.24 H new ATOM 0 HA THR A 10 -20.422 1.870 8.218 1.00 51.42 H new ATOM 0 HB THR A 10 -19.942 4.770 9.013 1.00 33.23 H new ATOM 0 HG1 THR A 10 -22.285 4.798 9.101 1.00 74.22 H new ATOM 0 HG21 THR A 10 -21.262 5.317 7.003 1.00 63.01 H new ATOM 0 HG22 THR A 10 -19.771 4.437 6.592 1.00 63.01 H new ATOM 0 HG23 THR A 10 -21.336 3.588 6.587 1.00 63.01 H new ATOM 124 N CYS A 11 -17.643 3.680 8.419 1.00 3.51 N ATOM 125 CA CYS A 11 -16.323 3.871 7.830 1.00 24.44 C ATOM 126 C CYS A 11 -15.528 2.568 7.843 1.00 34.35 C ATOM 127 O CYS A 11 -14.775 2.279 6.913 1.00 3.14 O ATOM 128 CB CYS A 11 -15.555 4.956 8.588 1.00 51.23 C ATOM 129 SG CYS A 11 -16.491 6.501 8.824 1.00 33.25 S ATOM 0 H CYS A 11 -17.861 4.321 9.182 1.00 3.51 H new ATOM 0 HA CYS A 11 -16.457 4.185 6.795 1.00 24.44 H new ATOM 0 HB2 CYS A 11 -15.265 4.567 9.564 1.00 51.23 H new ATOM 0 HB3 CYS A 11 -14.635 5.180 8.048 1.00 51.23 H new ATOM 134 N ILE A 12 -15.703 1.785 8.903 1.00 12.41 N ATOM 135 CA ILE A 12 -15.004 0.513 9.036 1.00 14.25 C ATOM 136 C ILE A 12 -15.399 -0.450 7.922 1.00 23.10 C ATOM 137 O ILE A 12 -14.585 -0.768 7.048 1.00 20.34 O ATOM 138 CB ILE A 12 -15.293 -0.148 10.397 1.00 13.12 C ATOM 139 CG1 ILE A 12 -14.432 0.487 11.490 1.00 3.35 C ATOM 140 CG2 ILE A 12 -15.043 -1.647 10.322 1.00 41.43 C ATOM 141 CD1 ILE A 12 -15.041 0.391 12.872 1.00 44.02 C ATOM 0 H ILE A 12 -16.323 2.009 9.682 1.00 12.41 H new ATOM 0 HA ILE A 12 -13.938 0.729 8.965 1.00 14.25 H new ATOM 0 HB ILE A 12 -16.342 0.013 10.647 1.00 13.12 H new ATOM 0 HG12 ILE A 12 -13.455 0.004 11.498 1.00 3.35 H new ATOM 0 HG13 ILE A 12 -14.267 1.537 11.247 1.00 3.35 H new ATOM 0 HG21 ILE A 12 -15.252 -2.100 11.291 1.00 41.43 H new ATOM 0 HG22 ILE A 12 -15.695 -2.087 9.568 1.00 41.43 H new ATOM 0 HG23 ILE A 12 -14.003 -1.829 10.053 1.00 41.43 H new ATOM 0 HD11 ILE A 12 -14.376 0.862 13.596 1.00 44.02 H new ATOM 0 HD12 ILE A 12 -16.005 0.899 12.881 1.00 44.02 H new ATOM 0 HD13 ILE A 12 -15.181 -0.657 13.136 1.00 44.02 H new HETATM 153 N DBU A 13 -16.645 -0.907 7.957 1.00 61.33 N HETATM 154 CA DBU A 13 -17.062 -1.796 7.011 1.00 25.30 C HETATM 155 CB DBU A 13 -17.633 -2.956 7.372 1.00 71.15 C HETATM 156 CG DBU A 13 -17.808 -3.259 8.831 1.00 74.01 C HETATM 157 C DBU A 13 -16.869 -1.466 5.541 1.00 31.44 C HETATM 158 O DBU A 13 -16.549 -2.333 4.729 1.00 25.41 O HETATM 0 HG3 DBU A 13 -16.834 -3.271 9.319 1.00 74.01 H new HETATM 0 HG2 DBU A 13 -18.434 -2.493 9.289 1.00 74.01 H new HETATM 0 HG1 DBU A 13 -18.284 -4.233 8.946 1.00 74.01 H new HETATM 0 HB DBU A 13 -17.965 -3.668 6.616 1.00 71.15 H new HETATM 0 H DBU A 13 -16.766 -1.121 8.947 1.00 61.33 H new ATOM 164 N ALA A 14 -17.100 -0.203 5.198 1.00 32.43 N ATOM 165 CA ALA A 14 -16.986 0.246 3.816 1.00 24.04 C ATOM 166 C ALA A 14 -15.545 0.150 3.326 1.00 71.14 C ATOM 167 O ALA A 14 -15.288 -0.294 2.207 1.00 33.14 O ATOM 168 CB ALA A 14 -17.497 1.672 3.681 1.00 14.52 C ATOM 0 H ALA A 14 -17.367 0.527 5.858 1.00 32.43 H new ATOM 0 HA ALA A 14 -17.598 -0.408 3.195 1.00 24.04 H new ATOM 0 HB1 ALA A 14 -17.406 1.994 2.644 1.00 14.52 H new ATOM 0 HB2 ALA A 14 -18.543 1.714 3.983 1.00 14.52 H new ATOM 0 HB3 ALA A 14 -16.908 2.331 4.319 1.00 14.52 H new ATOM 174 N GLY A 15 -14.608 0.570 4.170 1.00 44.33 N ATOM 175 CA GLY A 15 -13.204 0.524 3.803 1.00 73.11 C ATOM 176 C GLY A 15 -12.661 -0.891 3.767 1.00 41.31 C ATOM 177 O GLY A 15 -11.997 -1.285 2.808 1.00 54.44 O ATOM 0 H GLY A 15 -14.796 0.941 5.101 1.00 44.33 H new ATOM 0 HA2 GLY A 15 -13.072 0.986 2.824 1.00 73.11 H new ATOM 0 HA3 GLY A 15 -12.626 1.114 4.514 1.00 73.11 H new ATOM 181 N VAL A 16 -12.941 -1.657 4.816 1.00 21.50 N ATOM 182 CA VAL A 16 -12.475 -3.036 4.901 1.00 30.52 C ATOM 183 C VAL A 16 -12.810 -3.809 3.630 1.00 22.12 C ATOM 184 O VAL A 16 -11.960 -4.520 3.084 1.00 22.41 O ATOM 185 CB VAL A 16 -13.094 -3.764 6.109 1.00 22.33 C ATOM 186 CG1 VAL A 16 -12.787 -5.253 6.051 1.00 43.12 C ATOM 187 CG2 VAL A 16 -12.591 -3.158 7.411 1.00 65.52 C ATOM 0 H VAL A 16 -13.488 -1.346 5.619 1.00 21.50 H new ATOM 0 HA VAL A 16 -11.393 -2.997 5.025 1.00 30.52 H new ATOM 0 HB VAL A 16 -14.176 -3.639 6.070 1.00 22.33 H new ATOM 0 HG11 VAL A 16 -13.233 -5.750 6.913 1.00 43.12 H new ATOM 0 HG12 VAL A 16 -13.201 -5.674 5.135 1.00 43.12 H new ATOM 0 HG13 VAL A 16 -11.707 -5.403 6.064 1.00 43.12 H new ATOM 0 HG21 VAL A 16 -13.038 -3.684 8.254 1.00 65.52 H new ATOM 0 HG22 VAL A 16 -11.506 -3.250 7.460 1.00 65.52 H new ATOM 0 HG23 VAL A 16 -12.868 -2.105 7.453 1.00 65.52 H new HETATM 197 N DBU A 17 -14.046 -3.666 3.166 1.00 44.41 N HETATM 198 CA DBU A 17 -14.429 -4.350 2.051 1.00 22.22 C HETATM 199 CB DBU A 17 -15.530 -5.117 2.068 1.00 33.21 C HETATM 200 CG DBU A 17 -16.335 -5.209 3.332 1.00 42.53 C HETATM 201 C DBU A 17 -13.595 -4.243 0.787 1.00 42.32 C HETATM 202 O DBU A 17 -13.431 -5.211 0.045 1.00 72.33 O HETATM 0 HG3 DBU A 17 -15.712 -5.609 4.132 1.00 42.53 H new HETATM 0 HG2 DBU A 17 -16.690 -4.217 3.610 1.00 42.53 H new HETATM 0 HG1 DBU A 17 -17.188 -5.868 3.173 1.00 42.53 H new HETATM 0 HB DBU A 17 -15.836 -5.665 1.177 1.00 33.21 H new HETATM 0 H DBU A 17 -14.598 -3.735 4.021 1.00 44.41 H new ATOM 208 N VAL A 18 -13.091 -3.040 0.528 1.00 71.11 N ATOM 209 CA VAL A 18 -12.299 -2.785 -0.669 1.00 41.42 C ATOM 210 C VAL A 18 -10.923 -3.433 -0.566 1.00 40.14 C ATOM 211 O VAL A 18 -10.439 -4.052 -1.516 1.00 13.03 O ATOM 212 CB VAL A 18 -12.126 -1.274 -0.916 1.00 25.14 C ATOM 213 CG1 VAL A 18 -11.025 -1.022 -1.935 1.00 21.12 C ATOM 214 CG2 VAL A 18 -13.438 -0.655 -1.372 1.00 20.00 C ATOM 0 H VAL A 18 -13.217 -2.227 1.131 1.00 71.11 H new ATOM 0 HA VAL A 18 -12.842 -3.223 -1.507 1.00 41.42 H new ATOM 0 HB VAL A 18 -11.835 -0.801 0.022 1.00 25.14 H new ATOM 0 HG11 VAL A 18 -10.917 0.051 -2.097 1.00 21.12 H new ATOM 0 HG12 VAL A 18 -10.085 -1.429 -1.563 1.00 21.12 H new ATOM 0 HG13 VAL A 18 -11.283 -1.507 -2.877 1.00 21.12 H new ATOM 0 HG21 VAL A 18 -13.297 0.412 -1.542 1.00 20.00 H new ATOM 0 HG22 VAL A 18 -13.762 -1.130 -2.298 1.00 20.00 H new ATOM 0 HG23 VAL A 18 -14.197 -0.803 -0.604 1.00 20.00 H new HETATM 224 N DAL A 19 -10.295 -3.289 0.589 1.00 73.43 N HETATM 225 CA DAL A 19 -8.975 -3.855 0.813 1.00 11.02 C HETATM 226 CB DAL A 19 -7.966 -3.218 -0.137 1.00 52.22 C HETATM 227 C DAL A 19 -8.982 -5.370 0.617 1.00 34.45 C HETATM 228 O DAL A 19 -8.175 -5.917 -0.133 1.00 71.33 O HETATM 0 HB3 DAL A 19 -8.267 -3.407 -1.167 1.00 52.22 H new HETATM 0 HB2 DAL A 19 -7.929 -2.143 0.039 1.00 52.22 H new HETATM 0 HA DAL A 19 -8.689 -3.645 1.844 1.00 11.02 H new ATOM 233 N ALA A 20 -9.901 -6.042 1.305 1.00 42.53 N ATOM 234 CA ALA A 20 -10.016 -7.492 1.212 1.00 50.40 C ATOM 235 C ALA A 20 -10.409 -7.922 -0.197 1.00 65.13 C ATOM 236 O ALA A 20 -10.516 -9.114 -0.485 1.00 61.12 O ATOM 237 CB ALA A 20 -11.028 -8.006 2.224 1.00 34.54 C ATOM 0 H ALA A 20 -10.576 -5.605 1.932 1.00 42.53 H new ATOM 0 HA ALA A 20 -9.041 -7.925 1.437 1.00 50.40 H new ATOM 0 HB1 ALA A 20 -11.104 -9.090 2.144 1.00 34.54 H new ATOM 0 HB2 ALA A 20 -10.705 -7.738 3.230 1.00 34.54 H new ATOM 0 HB3 ALA A 20 -12.002 -7.558 2.025 1.00 34.54 H new ATOM 243 N SER A 21 -10.622 -6.944 -1.072 1.00 33.32 N ATOM 244 CA SER A 21 -11.008 -7.222 -2.450 1.00 64.54 C ATOM 245 C SER A 21 -9.778 -7.469 -3.319 1.00 22.40 C ATOM 246 O SER A 21 -9.729 -8.431 -4.087 1.00 25.20 O ATOM 247 CB SER A 21 -11.822 -6.059 -3.019 1.00 74.12 C ATOM 248 OG SER A 21 -13.065 -6.509 -3.530 1.00 14.21 O ATOM 0 H SER A 21 -10.534 -5.952 -0.851 1.00 33.32 H new ATOM 0 HA SER A 21 -11.622 -8.122 -2.454 1.00 64.54 H new ATOM 0 HB2 SER A 21 -11.993 -5.315 -2.241 1.00 74.12 H new ATOM 0 HB3 SER A 21 -11.256 -5.568 -3.811 1.00 74.12 H new ATOM 0 HG SER A 21 -13.567 -5.747 -3.886 1.00 14.21 H new ATOM 254 N LEU A 22 -8.786 -6.594 -3.192 1.00 35.41 N ATOM 255 CA LEU A 22 -7.555 -6.716 -3.965 1.00 10.14 C ATOM 256 C LEU A 22 -6.344 -6.829 -3.044 1.00 62.15 C ATOM 257 O LEU A 22 -5.507 -7.717 -3.209 1.00 24.11 O ATOM 258 CB LEU A 22 -7.393 -5.512 -4.895 1.00 25.43 C ATOM 259 CG LEU A 22 -8.677 -4.974 -5.527 1.00 23.33 C ATOM 260 CD1 LEU A 22 -8.367 -3.814 -6.460 1.00 21.20 C ATOM 261 CD2 LEU A 22 -9.408 -6.081 -6.273 1.00 12.33 C ATOM 0 H LEU A 22 -8.810 -5.793 -2.561 1.00 35.41 H new ATOM 0 HA LEU A 22 -7.619 -7.624 -4.564 1.00 10.14 H new ATOM 0 HB2 LEU A 22 -6.923 -4.705 -4.333 1.00 25.43 H new ATOM 0 HB3 LEU A 22 -6.705 -5.786 -5.695 1.00 25.43 H new ATOM 0 HG LEU A 22 -9.326 -4.609 -4.731 1.00 23.33 H new ATOM 0 HD11 LEU A 22 -9.293 -3.444 -6.901 1.00 21.20 H new ATOM 0 HD12 LEU A 22 -7.887 -3.013 -5.898 1.00 21.20 H new ATOM 0 HD13 LEU A 22 -7.698 -4.152 -7.252 1.00 21.20 H new ATOM 0 HD21 LEU A 22 -10.320 -5.680 -6.717 1.00 12.33 H new ATOM 0 HD22 LEU A 22 -8.765 -6.476 -7.060 1.00 12.33 H new ATOM 0 HD23 LEU A 22 -9.664 -6.881 -5.578 1.00 12.33 H new ATOM 273 N CYS A 23 -6.258 -5.925 -2.074 1.00 63.33 N ATOM 274 CA CYS A 23 -5.150 -5.924 -1.126 1.00 14.30 C ATOM 275 C CYS A 23 -4.569 -7.326 -0.966 1.00 51.43 C ATOM 276 O CYS A 23 -5.266 -8.277 -0.614 1.00 71.30 O ATOM 277 CB CYS A 23 -5.615 -5.395 0.232 1.00 15.22 C ATOM 278 SG CYS A 23 -6.313 -3.713 0.176 1.00 74.01 S ATOM 0 H CYS A 23 -6.942 -5.184 -1.924 1.00 63.33 H new ATOM 0 HA CYS A 23 -4.371 -5.270 -1.517 1.00 14.30 H new ATOM 0 HB2 CYS A 23 -6.365 -6.075 0.637 1.00 15.22 H new ATOM 0 HB3 CYS A 23 -4.771 -5.404 0.922 1.00 15.22 H new ATOM 283 N PRO A 24 -3.261 -7.457 -1.231 1.00 23.10 N ATOM 284 CA PRO A 24 -2.556 -8.738 -1.123 1.00 11.02 C ATOM 285 C PRO A 24 -2.857 -9.456 0.188 1.00 22.23 C ATOM 286 O PRO A 24 -2.859 -8.841 1.256 1.00 43.05 O ATOM 287 CB PRO A 24 -1.080 -8.337 -1.187 1.00 31.41 C ATOM 288 CG PRO A 24 -1.069 -7.053 -1.941 1.00 43.23 C ATOM 289 CD PRO A 24 -2.368 -6.365 -1.656 1.00 34.43 C ATOM 0 HA PRO A 24 -2.856 -9.436 -1.905 1.00 11.02 H new ATOM 0 HB2 PRO A 24 -0.660 -8.214 -0.189 1.00 31.41 H new ATOM 0 HB3 PRO A 24 -0.485 -9.098 -1.692 1.00 31.41 H new ATOM 0 HG2 PRO A 24 -0.228 -6.432 -1.632 1.00 43.23 H new ATOM 0 HG3 PRO A 24 -0.955 -7.235 -3.010 1.00 43.23 H new ATOM 0 HD2 PRO A 24 -2.258 -5.612 -0.876 1.00 34.43 H new ATOM 0 HD3 PRO A 24 -2.752 -5.855 -2.539 1.00 34.43 H new HETATM 297 N DBB A 25 -3.108 -10.752 0.101 1.00 51.45 N HETATM 298 CA DBB A 25 -3.417 -11.555 1.272 1.00 53.25 C HETATM 299 C DBB A 25 -4.917 -11.644 1.483 1.00 73.43 C HETATM 300 O DBB A 25 -5.380 -12.309 2.416 1.00 63.42 O HETATM 301 CB DBB A 25 -2.829 -12.975 1.136 1.00 34.01 C HETATM 302 CG DBB A 25 -1.422 -12.982 1.733 1.00 13.34 C HETATM 0 HG3 DBB A 25 -0.796 -12.269 1.197 1.00 13.34 H new HETATM 0 HG2 DBB A 25 -1.472 -12.701 2.785 1.00 13.34 H new HETATM 0 HG1 DBB A 25 -0.994 -13.980 1.644 1.00 13.34 H new HETATM 0 HB2 DBB A 25 -2.796 -13.272 0.088 1.00 34.01 H new HETATM 0 HA DBB A 25 -2.965 -11.067 2.136 1.00 53.25 H new HETATM 309 N DBU A 26 -5.674 -10.962 0.631 1.00 4.10 N HETATM 310 CA DBU A 26 -7.027 -10.954 0.791 1.00 13.22 C HETATM 311 CB DBU A 26 -7.653 -9.855 1.242 1.00 31.33 C HETATM 312 CG DBU A 26 -6.841 -8.636 1.566 1.00 41.40 C HETATM 313 C DBU A 26 -7.825 -12.203 0.459 1.00 3.43 C HETATM 314 O DBU A 26 -8.798 -12.539 1.135 1.00 42.32 O HETATM 0 HG3 DBU A 26 -6.118 -8.877 2.345 1.00 41.40 H new HETATM 0 HG2 DBU A 26 -6.314 -8.302 0.672 1.00 41.40 H new HETATM 0 HG1 DBU A 26 -7.501 -7.842 1.916 1.00 41.40 H new HETATM 0 HB DBU A 26 -8.735 -9.849 1.371 1.00 31.33 H new ATOM 320 N LYS A 27 -7.423 -12.876 -0.613 1.00 50.24 N ATOM 321 CA LYS A 27 -8.116 -14.075 -1.069 1.00 31.13 C ATOM 322 C LYS A 27 -7.419 -15.333 -0.560 1.00 1.32 C ATOM 323 O LYS A 27 -7.864 -16.451 -0.821 1.00 12.31 O ATOM 324 CB LYS A 27 -8.185 -14.100 -2.597 1.00 63.33 C ATOM 325 CG LYS A 27 -9.598 -13.994 -3.145 1.00 25.24 C ATOM 326 CD LYS A 27 -9.609 -14.006 -4.664 1.00 33.10 C ATOM 327 CE LYS A 27 -10.708 -13.113 -5.220 1.00 2.21 C ATOM 328 NZ LYS A 27 -12.056 -13.532 -4.746 1.00 50.32 N ATOM 0 H LYS A 27 -6.620 -12.611 -1.183 1.00 50.24 H new ATOM 0 HA LYS A 27 -9.129 -14.054 -0.667 1.00 31.13 H new ATOM 0 HB2 LYS A 27 -7.588 -13.278 -2.993 1.00 63.33 H new ATOM 0 HB3 LYS A 27 -7.733 -15.024 -2.957 1.00 63.33 H new ATOM 0 HG2 LYS A 27 -10.198 -14.823 -2.769 1.00 25.24 H new ATOM 0 HG3 LYS A 27 -10.061 -13.076 -2.784 1.00 25.24 H new ATOM 0 HD2 LYS A 27 -8.642 -13.671 -5.039 1.00 33.10 H new ATOM 0 HD3 LYS A 27 -9.753 -15.026 -5.020 1.00 33.10 H new ATOM 0 HE2 LYS A 27 -10.523 -12.081 -4.922 1.00 2.21 H new ATOM 0 HE3 LYS A 27 -10.681 -13.140 -6.309 1.00 2.21 H new ATOM 0 HZ1 LYS A 27 -12.785 -12.977 -5.238 1.00 50.32 H new ATOM 0 HZ2 LYS A 27 -12.196 -14.543 -4.947 1.00 50.32 H new ATOM 0 HZ3 LYS A 27 -12.130 -13.370 -3.721 1.00 50.32 H new ATOM 342 N CYS A 28 -6.324 -15.143 0.169 1.00 50.00 N ATOM 343 CA CYS A 28 -5.565 -16.261 0.716 1.00 74.42 C ATOM 344 C CYS A 28 -6.149 -16.713 2.052 1.00 62.04 C ATOM 345 O CYS A 28 -5.490 -16.623 3.088 1.00 22.24 O ATOM 346 CB CYS A 28 -4.097 -15.870 0.894 1.00 31.22 C ATOM 347 SG CYS A 28 -3.847 -14.334 1.841 1.00 63.10 S ATOM 0 H CYS A 28 -5.942 -14.224 0.395 1.00 50.00 H new ATOM 0 HA CYS A 28 -5.630 -17.091 0.012 1.00 74.42 H new ATOM 0 HB2 CYS A 28 -3.574 -16.683 1.397 1.00 31.22 H new ATOM 0 HB3 CYS A 28 -3.640 -15.757 -0.089 1.00 31.22 H new HETATM 352 N DBB A 29 -7.380 -17.195 2.017 1.00 22.23 N HETATM 353 CA DBB A 29 -8.059 -17.654 3.218 1.00 44.43 C HETATM 354 C DBB A 29 -8.933 -16.556 3.795 1.00 4.31 C HETATM 355 O DBB A 29 -9.938 -16.832 4.449 1.00 72.00 O HETATM 356 CB DBB A 29 -8.921 -18.898 2.921 1.00 15.02 C HETATM 357 CG DBB A 29 -9.023 -19.738 4.194 1.00 63.40 C HETATM 0 HG3 DBB A 29 -8.025 -20.045 4.508 1.00 63.40 H new HETATM 0 HG2 DBB A 29 -9.486 -19.147 4.984 1.00 63.40 H new HETATM 0 HG1 DBB A 29 -9.630 -20.622 3.999 1.00 63.40 H new HETATM 0 HB2 DBB A 29 -8.476 -19.483 2.117 1.00 15.02 H new HETATM 0 HA DBB A 29 -7.295 -17.920 3.948 1.00 44.43 H new ATOM 364 N SER A 30 -8.537 -15.307 3.569 1.00 62.11 N ATOM 365 CA SER A 30 -9.277 -14.164 4.091 1.00 23.32 C ATOM 366 C SER A 30 -10.637 -14.042 3.412 1.00 14.30 C ATOM 367 O SER A 30 -11.673 -14.003 4.076 1.00 75.11 O ATOM 368 CB SER A 30 -8.476 -12.876 3.890 1.00 22.32 C ATOM 369 OG SER A 30 -9.334 -11.776 3.644 1.00 44.44 O ATOM 0 H SER A 30 -7.708 -15.061 3.028 1.00 62.11 H new ATOM 0 HA SER A 30 -9.436 -14.322 5.158 1.00 23.32 H new ATOM 0 HB2 SER A 30 -7.871 -12.679 4.775 1.00 22.32 H new ATOM 0 HB3 SER A 30 -7.788 -12.999 3.054 1.00 22.32 H new ATOM 0 HG SER A 30 -9.446 -11.658 2.678 1.00 44.44 H new ATOM 375 N ARG A 31 -10.626 -13.981 2.084 1.00 3.35 N ATOM 376 CA ARG A 31 -11.858 -13.861 1.314 1.00 23.23 C ATOM 377 C ARG A 31 -11.989 -15.008 0.317 1.00 62.42 C ATOM 378 O ARG A 31 -12.394 -14.806 -0.828 1.00 63.55 O ATOM 379 CB ARG A 31 -11.894 -12.522 0.575 1.00 35.14 C ATOM 380 CG ARG A 31 -13.069 -11.642 0.968 1.00 15.34 C ATOM 381 CD ARG A 31 -14.393 -12.257 0.542 1.00 14.43 C ATOM 382 NE ARG A 31 -15.524 -11.670 1.257 1.00 73.43 N ATOM 383 CZ ARG A 31 -16.776 -12.098 1.129 1.00 5.21 C ATOM 384 NH1 ARG A 31 -17.055 -13.110 0.319 1.00 5.31 N ATOM 385 NH2 ARG A 31 -17.751 -11.513 1.813 1.00 43.11 N ATOM 0 H ARG A 31 -9.777 -14.013 1.519 1.00 3.35 H new ATOM 0 HA ARG A 31 -12.697 -13.908 2.008 1.00 23.23 H new ATOM 0 HB2 ARG A 31 -10.966 -11.984 0.770 1.00 35.14 H new ATOM 0 HB3 ARG A 31 -11.934 -12.710 -0.498 1.00 35.14 H new ATOM 0 HG2 ARG A 31 -13.067 -11.492 2.048 1.00 15.34 H new ATOM 0 HG3 ARG A 31 -12.959 -10.660 0.509 1.00 15.34 H new ATOM 0 HD2 ARG A 31 -14.530 -12.117 -0.530 1.00 14.43 H new ATOM 0 HD3 ARG A 31 -14.368 -13.332 0.722 1.00 14.43 H new ATOM 0 HE ARG A 31 -15.343 -10.890 1.888 1.00 73.43 H new ATOM 0 HH11 ARG A 31 -16.308 -13.562 -0.208 1.00 5.31 H new ATOM 0 HH12 ARG A 31 -18.017 -13.436 0.223 1.00 5.31 H new ATOM 0 HH21 ARG A 31 -17.540 -10.735 2.437 1.00 43.11 H new ATOM 0 HH22 ARG A 31 -18.712 -11.842 1.714 1.00 43.11 H new ATOM 399 N CYS A 32 -11.643 -16.213 0.759 1.00 12.34 N ATOM 400 CA CYS A 32 -11.721 -17.393 -0.093 1.00 43.33 C ATOM 401 C CYS A 32 -13.143 -17.945 -0.130 1.00 23.14 C ATOM 402 O CYS A 32 -13.652 -18.442 0.875 1.00 3.45 O ATOM 403 CB CYS A 32 -10.755 -18.471 0.403 1.00 15.12 C ATOM 404 SG CYS A 32 -10.574 -18.529 2.215 1.00 42.11 S ATOM 0 H CYS A 32 -11.306 -16.397 1.704 1.00 12.34 H new ATOM 0 HA CYS A 32 -11.439 -17.100 -1.104 1.00 43.33 H new ATOM 0 HB2 CYS A 32 -11.101 -19.443 0.052 1.00 15.12 H new ATOM 0 HB3 CYS A 32 -9.776 -18.300 -0.044 1.00 15.12 H new TER 409 CYS A 32