USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, 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 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 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+ -127:sc= 0 (180deg=-0.655) USER MOD Single : A 30 SER OG : rot -121:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -27.172 11.025 18.849 1.00 44.43 C HETATM 2 C3 2KT A 1 -26.753 10.045 18.123 1.00 22.15 C HETATM 3 C2 2KT A 1 -26.559 8.965 18.768 1.00 2.11 C HETATM 4 O3 2KT A 1 -27.381 8.549 19.588 1.00 12.41 O HETATM 5 C1 2KT A 1 -25.442 8.254 18.563 1.00 32.20 C HETATM 6 O1 2KT A 1 -24.513 8.398 19.364 1.00 1.34 O HETATM 0 H43 2KT A 1 -28.121 10.755 19.313 1.00 44.43 H new HETATM 0 H42 2KT A 1 -26.438 11.243 19.625 1.00 44.43 H new HETATM 0 H41 2KT A 1 -27.312 11.907 18.224 1.00 44.43 H new HETATM 0 H32 2KT A 1 -27.479 9.857 17.332 1.00 22.15 H new HETATM 0 H31 2KT A 1 -25.822 10.338 17.639 1.00 22.15 H new HETATM 12 N DBU A 2 -25.382 7.435 17.520 1.00 73.44 N HETATM 13 CA DBU A 2 -24.263 6.683 17.319 1.00 73.44 C HETATM 14 CB DBU A 2 -24.351 5.470 16.750 1.00 30.32 C HETATM 15 CG DBU A 2 -25.699 4.955 16.338 1.00 62.54 C HETATM 16 C DBU A 2 -22.912 7.226 17.748 1.00 13.45 C HETATM 17 O DBU A 2 -22.341 8.121 17.126 1.00 45.51 O HETATM 0 HG3 DBU A 2 -26.348 4.894 17.212 1.00 62.54 H new HETATM 0 HG2 DBU A 2 -26.139 5.632 15.606 1.00 62.54 H new HETATM 0 HG1 DBU A 2 -25.591 3.964 15.897 1.00 62.54 H new HETATM 0 HB DBU A 2 -23.456 4.868 16.590 1.00 30.32 H new HETATM 0 H DBU A 2 -26.294 7.077 17.238 1.00 73.44 H new ATOM 23 N PRO A 3 -22.399 6.693 18.867 1.00 43.01 N ATOM 24 CA PRO A 3 -21.120 7.129 19.437 1.00 35.01 C ATOM 25 C PRO A 3 -19.931 6.716 18.577 1.00 51.12 C ATOM 26 O PRO A 3 -19.023 6.030 19.045 1.00 71.22 O ATOM 27 CB PRO A 3 -21.074 6.416 20.791 1.00 74.12 C ATOM 28 CG PRO A 3 -21.939 5.215 20.616 1.00 3.21 C ATOM 29 CD PRO A 3 -23.026 5.623 19.661 1.00 62.15 C ATOM 0 HA PRO A 3 -21.055 8.215 19.509 1.00 35.01 H new ATOM 0 HB2 PRO A 3 -20.055 6.135 21.056 1.00 74.12 H new ATOM 0 HB3 PRO A 3 -21.445 7.058 21.590 1.00 74.12 H new ATOM 0 HG2 PRO A 3 -21.366 4.376 20.220 1.00 3.21 H new ATOM 0 HG3 PRO A 3 -22.358 4.893 21.570 1.00 3.21 H new ATOM 0 HD2 PRO A 3 -23.343 4.790 19.033 1.00 62.15 H new ATOM 0 HD3 PRO A 3 -23.911 5.980 20.188 1.00 62.15 H new ATOM 37 N ALA A 4 -19.943 7.139 17.317 1.00 4.20 N ATOM 38 CA ALA A 4 -18.863 6.815 16.392 1.00 13.35 C ATOM 39 C ALA A 4 -17.714 7.810 16.520 1.00 73.31 C ATOM 40 O ALA A 4 -17.421 8.555 15.579 1.00 13.21 O ATOM 41 CB ALA A 4 -19.384 6.787 14.963 1.00 44.31 C ATOM 0 H ALA A 4 -20.688 7.707 16.913 1.00 4.20 H new ATOM 0 HA ALA A 4 -18.482 5.826 16.647 1.00 13.35 H new ATOM 0 HB1 ALA A 4 -18.568 6.544 14.283 1.00 44.31 H new ATOM 0 HB2 ALA A 4 -20.166 6.033 14.876 1.00 44.31 H new ATOM 0 HB3 ALA A 4 -19.792 7.764 14.705 1.00 44.31 H new HETATM 47 N DBU A 5 -17.071 7.817 17.681 1.00 23.24 N HETATM 48 CA DBU A 5 -16.053 8.702 17.881 1.00 74.20 C HETATM 49 CB DBU A 5 -15.809 9.193 19.106 1.00 42.21 C HETATM 50 CG DBU A 5 -16.671 8.753 20.253 1.00 63.22 C HETATM 51 C DBU A 5 -15.199 9.133 16.702 1.00 4.35 C HETATM 52 O DBU A 5 -15.566 10.040 15.948 1.00 43.21 O HETATM 0 HG3 DBU A 5 -17.708 9.023 20.053 1.00 63.22 H new HETATM 0 HG2 DBU A 5 -16.594 7.672 20.373 1.00 63.22 H new HETATM 0 HG1 DBU A 5 -16.338 9.244 21.168 1.00 63.22 H new HETATM 0 HB DBU A 5 -14.996 9.901 19.266 1.00 42.21 H new HETATM 0 H DBU A 5 -17.653 7.524 18.465 1.00 23.24 H new HETATM 58 N DBU A 6 -14.040 8.499 16.568 1.00 45.41 N HETATM 59 CA DBU A 6 -13.182 8.870 15.575 1.00 20.31 C HETATM 60 CB DBU A 6 -12.753 10.138 15.484 1.00 40.31 C HETATM 61 CG DBU A 6 -13.230 11.143 16.492 1.00 61.32 C HETATM 62 C DBU A 6 -12.717 7.834 14.566 1.00 15.13 C HETATM 63 O DBU A 6 -11.521 7.592 14.397 1.00 12.21 O HETATM 0 HG3 DBU A 6 -14.316 11.219 16.444 1.00 61.32 H new HETATM 0 HG2 DBU A 6 -12.932 10.826 17.491 1.00 61.32 H new HETATM 0 HG1 DBU A 6 -12.788 12.115 16.273 1.00 61.32 H new HETATM 0 HB DBU A 6 -12.068 10.434 14.690 1.00 40.31 H new HETATM 69 N DAL A 7 -13.676 7.196 13.915 1.00 3.25 N HETATM 70 CA DAL A 7 -13.375 6.151 12.951 1.00 51.14 C HETATM 71 CB DAL A 7 -14.535 5.995 11.973 1.00 75.42 C HETATM 72 C DAL A 7 -13.103 4.818 13.646 1.00 14.03 C HETATM 73 O DAL A 7 -11.968 4.331 13.636 1.00 10.51 O HETATM 0 HB3 DAL A 7 -15.439 5.728 12.520 1.00 75.42 H new HETATM 0 HB2 DAL A 7 -14.695 6.935 11.445 1.00 75.42 H new HETATM 0 HA DAL A 7 -12.476 6.442 12.408 1.00 51.14 H new HETATM 0 H DAL A 7 -14.563 7.697 13.864 1.00 3.25 H new HETATM 78 N DHA A 8 -14.148 4.249 14.244 1.00 23.10 N HETATM 79 CA DHA A 8 -14.025 3.053 14.902 1.00 25.31 C HETATM 80 CB DHA A 8 -13.719 3.034 16.205 1.00 60.32 C HETATM 81 C DHA A 8 -14.185 1.839 14.198 1.00 52.23 C HETATM 82 O DHA A 8 -13.611 1.639 13.127 1.00 20.24 O HETATM 0 HB2 DHA A 8 -13.621 2.083 16.728 1.00 60.32 H new HETATM 0 HB1 DHA A 8 -13.568 3.970 16.743 1.00 60.32 H new ATOM 86 N TRP A 9 -15.058 0.986 14.721 1.00 2.13 N ATOM 87 CA TRP A 9 -15.399 -0.265 14.053 1.00 51.52 C ATOM 88 C TRP A 9 -15.877 -0.007 12.628 1.00 62.31 C ATOM 89 O TRP A 9 -15.432 -0.663 11.685 1.00 51.31 O ATOM 90 CB TRP A 9 -16.479 -1.009 14.839 1.00 13.15 C ATOM 91 CG TRP A 9 -15.955 -1.694 16.065 1.00 35.31 C ATOM 92 CD1 TRP A 9 -16.283 -1.418 17.362 1.00 71.12 C ATOM 93 CD2 TRP A 9 -15.010 -2.768 16.108 1.00 23.32 C ATOM 94 NE1 TRP A 9 -15.598 -2.256 18.208 1.00 0.15 N ATOM 95 CE2 TRP A 9 -14.811 -3.094 17.464 1.00 22.11 C ATOM 96 CE3 TRP A 9 -14.313 -3.488 15.134 1.00 53.15 C ATOM 97 CZ2 TRP A 9 -13.944 -4.107 17.867 1.00 40.43 C ATOM 98 CZ3 TRP A 9 -13.453 -4.492 15.535 1.00 71.23 C ATOM 99 CH2 TRP A 9 -13.275 -4.795 16.891 1.00 1.33 C ATOM 0 H TRP A 9 -15.543 1.137 15.606 1.00 2.13 H new ATOM 0 HA TRP A 9 -14.501 -0.882 14.010 1.00 51.52 H new ATOM 0 HB2 TRP A 9 -17.257 -0.304 15.130 1.00 13.15 H new ATOM 0 HB3 TRP A 9 -16.946 -1.749 14.189 1.00 13.15 H new ATOM 0 HD1 TRP A 9 -16.978 -0.654 17.676 1.00 71.12 H new ATOM 0 HE1 TRP A 9 -15.665 -2.254 19.226 1.00 0.15 H new ATOM 0 HE3 TRP A 9 -14.444 -3.263 14.086 1.00 53.15 H new ATOM 0 HZ2 TRP A 9 -13.805 -4.341 18.912 1.00 40.43 H new ATOM 0 HZ3 TRP A 9 -12.908 -5.053 14.790 1.00 71.23 H new ATOM 0 HH2 TRP A 9 -12.597 -5.587 17.172 1.00 1.33 H new ATOM 110 N THR A 10 -16.785 0.951 12.477 1.00 55.43 N ATOM 111 CA THR A 10 -17.324 1.294 11.167 1.00 41.24 C ATOM 112 C THR A 10 -16.208 1.477 10.144 1.00 31.31 C ATOM 113 O THR A 10 -16.171 0.792 9.121 1.00 12.13 O ATOM 114 CB THR A 10 -18.167 2.582 11.225 1.00 2.21 C ATOM 115 OG1 THR A 10 -19.241 2.423 12.158 1.00 32.42 O ATOM 116 CG2 THR A 10 -18.727 2.925 9.853 1.00 42.30 C ATOM 0 H THR A 10 -17.163 1.504 13.246 1.00 55.43 H new ATOM 0 HA THR A 10 -17.962 0.465 10.861 1.00 41.24 H new ATOM 0 HB THR A 10 -17.521 3.398 11.550 1.00 2.21 H new ATOM 0 HG1 THR A 10 -19.771 3.247 12.190 1.00 32.42 H new ATOM 0 HG21 THR A 10 -19.319 3.838 9.919 1.00 42.30 H new ATOM 0 HG22 THR A 10 -17.906 3.075 9.152 1.00 42.30 H new ATOM 0 HG23 THR A 10 -19.358 2.108 9.503 1.00 42.30 H new ATOM 124 N CYS A 11 -15.299 2.404 10.427 1.00 61.44 N ATOM 125 CA CYS A 11 -14.181 2.677 9.532 1.00 62.52 C ATOM 126 C CYS A 11 -13.394 1.402 9.240 1.00 1.01 C ATOM 127 O CYS A 11 -12.918 1.196 8.123 1.00 11.22 O ATOM 128 CB CYS A 11 -13.256 3.731 10.144 1.00 73.04 C ATOM 129 SG CYS A 11 -14.032 5.365 10.358 1.00 1.32 S ATOM 0 H CYS A 11 -15.315 2.979 11.269 1.00 61.44 H new ATOM 0 HA CYS A 11 -14.584 3.058 8.593 1.00 62.52 H new ATOM 0 HB2 CYS A 11 -12.909 3.375 11.114 1.00 73.04 H new ATOM 0 HB3 CYS A 11 -12.376 3.839 9.510 1.00 73.04 H new ATOM 134 N ILE A 12 -13.262 0.551 10.252 1.00 63.55 N ATOM 135 CA ILE A 12 -12.534 -0.704 10.103 1.00 12.13 C ATOM 136 C ILE A 12 -13.204 -1.609 9.075 1.00 22.52 C ATOM 137 O ILE A 12 -12.671 -1.819 7.980 1.00 33.32 O ATOM 138 CB ILE A 12 -12.430 -1.456 11.443 1.00 34.11 C ATOM 139 CG1 ILE A 12 -11.277 -0.897 12.279 1.00 61.23 C ATOM 140 CG2 ILE A 12 -12.242 -2.946 11.201 1.00 74.33 C ATOM 141 CD1 ILE A 12 -11.644 -0.647 13.725 1.00 52.24 C ATOM 0 H ILE A 12 -13.649 0.707 11.183 1.00 63.55 H new ATOM 0 HA ILE A 12 -11.531 -0.449 9.760 1.00 12.13 H new ATOM 0 HB ILE A 12 -13.358 -1.312 11.996 1.00 34.11 H new ATOM 0 HG12 ILE A 12 -10.440 -1.594 12.240 1.00 61.23 H new ATOM 0 HG13 ILE A 12 -10.935 0.037 11.833 1.00 61.23 H new ATOM 0 HG21 ILE A 12 -12.170 -3.464 12.157 1.00 74.33 H new ATOM 0 HG22 ILE A 12 -13.093 -3.334 10.641 1.00 74.33 H new ATOM 0 HG23 ILE A 12 -11.328 -3.109 10.630 1.00 74.33 H new ATOM 0 HD11 ILE A 12 -10.779 -0.251 14.257 1.00 52.24 H new ATOM 0 HD12 ILE A 12 -12.460 0.073 13.774 1.00 52.24 H new ATOM 0 HD13 ILE A 12 -11.958 -1.583 14.188 1.00 52.24 H new HETATM 153 N DBU A 13 -14.368 -2.139 9.431 1.00 31.45 N HETATM 154 CA DBU A 13 -15.012 -2.984 8.577 1.00 51.10 C HETATM 155 CB DBU A 13 -15.449 -4.180 9.002 1.00 63.02 C HETATM 156 CG DBU A 13 -15.219 -4.573 10.432 1.00 70.32 C HETATM 157 C DBU A 13 -15.228 -2.563 7.134 1.00 14.43 C HETATM 158 O DBU A 13 -15.114 -3.367 6.210 1.00 21.22 O HETATM 0 HG3 DBU A 13 -14.149 -4.584 10.639 1.00 70.32 H new HETATM 0 HG2 DBU A 13 -15.708 -3.854 11.090 1.00 70.32 H new HETATM 0 HG1 DBU A 13 -15.633 -5.566 10.608 1.00 70.32 H new HETATM 0 HB DBU A 13 -15.963 -4.856 8.319 1.00 63.02 H new HETATM 0 H DBU A 13 -14.215 -2.414 10.401 1.00 31.45 H new ATOM 164 N ALA A 14 -15.576 -1.293 6.950 1.00 72.34 N ATOM 165 CA ALA A 14 -15.847 -0.761 5.620 1.00 72.21 C ATOM 166 C ALA A 14 -14.591 -0.777 4.756 1.00 41.22 C ATOM 167 O ALA A 14 -14.635 -1.157 3.587 1.00 44.14 O ATOM 168 CB ALA A 14 -16.404 0.651 5.720 1.00 3.40 C ATOM 0 H ALA A 14 -15.677 -0.614 7.705 1.00 72.34 H new ATOM 0 HA ALA A 14 -16.591 -1.400 5.144 1.00 72.21 H new ATOM 0 HB1 ALA A 14 -16.602 1.036 4.720 1.00 3.40 H new ATOM 0 HB2 ALA A 14 -17.331 0.637 6.293 1.00 3.40 H new ATOM 0 HB3 ALA A 14 -15.679 1.294 6.219 1.00 3.40 H new ATOM 174 N GLY A 15 -13.471 -0.360 5.340 1.00 72.24 N ATOM 175 CA GLY A 15 -12.218 -0.334 4.607 1.00 14.45 C ATOM 176 C GLY A 15 -11.676 -1.723 4.337 1.00 44.23 C ATOM 177 O GLY A 15 -11.284 -2.036 3.212 1.00 30.14 O ATOM 0 H GLY A 15 -13.409 -0.040 6.307 1.00 72.24 H new ATOM 0 HA2 GLY A 15 -12.365 0.186 3.660 1.00 14.45 H new ATOM 0 HA3 GLY A 15 -11.481 0.237 5.173 1.00 14.45 H new ATOM 181 N VAL A 16 -11.650 -2.558 5.370 1.00 30.42 N ATOM 182 CA VAL A 16 -11.150 -3.922 5.239 1.00 53.21 C ATOM 183 C VAL A 16 -11.795 -4.631 4.053 1.00 24.33 C ATOM 184 O VAL A 16 -11.105 -5.275 3.255 1.00 33.10 O ATOM 185 CB VAL A 16 -11.411 -4.741 6.517 1.00 53.21 C ATOM 186 CG1 VAL A 16 -11.090 -6.209 6.285 1.00 22.32 C ATOM 187 CG2 VAL A 16 -10.602 -4.186 7.679 1.00 23.12 C ATOM 0 H VAL A 16 -11.969 -2.314 6.308 1.00 30.42 H new ATOM 0 HA VAL A 16 -10.075 -3.851 5.076 1.00 53.21 H new ATOM 0 HB VAL A 16 -12.468 -4.661 6.770 1.00 53.21 H new ATOM 0 HG11 VAL A 16 -11.280 -6.772 7.199 1.00 22.32 H new ATOM 0 HG12 VAL A 16 -11.718 -6.596 5.483 1.00 22.32 H new ATOM 0 HG13 VAL A 16 -10.041 -6.313 6.007 1.00 22.32 H new ATOM 0 HG21 VAL A 16 -10.798 -4.776 8.574 1.00 23.12 H new ATOM 0 HG22 VAL A 16 -9.540 -4.234 7.439 1.00 23.12 H new ATOM 0 HG23 VAL A 16 -10.887 -3.149 7.858 1.00 23.12 H new HETATM 197 N DBU A 17 -13.112 -4.510 3.944 1.00 74.32 N HETATM 198 CA DBU A 17 -13.764 -5.143 2.927 1.00 24.11 C HETATM 199 CB DBU A 17 -14.805 -5.950 3.184 1.00 60.44 C HETATM 200 CG DBU A 17 -15.243 -6.145 4.606 1.00 41.32 C HETATM 201 C DBU A 17 -13.298 -4.932 1.497 1.00 2.44 C HETATM 202 O DBU A 17 -13.316 -5.849 0.677 1.00 71.22 O HETATM 0 HG3 DBU A 17 -14.422 -6.567 5.185 1.00 41.32 H new HETATM 0 HG2 DBU A 17 -15.531 -5.184 5.033 1.00 41.32 H new HETATM 0 HG1 DBU A 17 -16.094 -6.825 4.634 1.00 41.32 H new HETATM 0 HB DBU A 17 -15.325 -6.457 2.371 1.00 60.44 H new HETATM 0 H DBU A 17 -13.415 -4.648 4.908 1.00 74.32 H new ATOM 208 N VAL A 18 -12.907 -3.698 1.194 1.00 53.20 N ATOM 209 CA VAL A 18 -12.467 -3.344 -0.150 1.00 72.03 C ATOM 210 C VAL A 18 -11.100 -3.945 -0.457 1.00 73.40 C ATOM 211 O VAL A 18 -10.874 -4.493 -1.538 1.00 15.14 O ATOM 212 CB VAL A 18 -12.397 -1.816 -0.334 1.00 62.40 C ATOM 213 CG1 VAL A 18 -11.611 -1.465 -1.588 1.00 2.10 C ATOM 214 CG2 VAL A 18 -13.796 -1.222 -0.387 1.00 42.45 C ATOM 0 H VAL A 18 -12.886 -2.927 1.861 1.00 53.20 H new ATOM 0 HA VAL A 18 -13.204 -3.752 -0.842 1.00 72.03 H new ATOM 0 HB VAL A 18 -11.877 -1.387 0.523 1.00 62.40 H new ATOM 0 HG11 VAL A 18 -11.572 -0.382 -1.702 1.00 2.10 H new ATOM 0 HG12 VAL A 18 -10.598 -1.858 -1.504 1.00 2.10 H new ATOM 0 HG13 VAL A 18 -12.099 -1.904 -2.458 1.00 2.10 H new ATOM 0 HG21 VAL A 18 -13.728 -0.142 -0.517 1.00 42.45 H new ATOM 0 HG22 VAL A 18 -14.344 -1.655 -1.224 1.00 42.45 H new ATOM 0 HG23 VAL A 18 -14.321 -1.443 0.543 1.00 42.45 H new HETATM 224 N DAL A 19 -10.190 -3.842 0.497 1.00 73.31 N HETATM 225 CA DAL A 19 -8.846 -4.370 0.327 1.00 13.22 C HETATM 226 CB DAL A 19 -8.140 -3.642 -0.812 1.00 52.32 C HETATM 227 C DAL A 19 -8.874 -5.871 0.042 1.00 45.31 C HETATM 228 O DAL A 19 -8.286 -6.343 -0.931 1.00 4.43 O HETATM 0 HB3 DAL A 19 -8.700 -3.783 -1.736 1.00 52.32 H new HETATM 0 HB2 DAL A 19 -8.081 -2.578 -0.582 1.00 52.32 H new HETATM 0 HA DAL A 19 -8.300 -4.209 1.256 1.00 13.22 H new ATOM 233 N ALA A 20 -9.560 -6.615 0.904 1.00 44.55 N ATOM 234 CA ALA A 20 -9.665 -8.060 0.750 1.00 24.22 C ATOM 235 C ALA A 20 -10.411 -8.424 -0.529 1.00 44.10 C ATOM 236 O ALA A 20 -10.569 -9.601 -0.853 1.00 53.22 O ATOM 237 CB ALA A 20 -10.358 -8.670 1.959 1.00 30.24 C ATOM 0 H ALA A 20 -10.051 -6.240 1.716 1.00 44.55 H new ATOM 0 HA ALA A 20 -8.656 -8.467 0.679 1.00 24.22 H new ATOM 0 HB1 ALA A 20 -10.430 -9.750 1.831 1.00 30.24 H new ATOM 0 HB2 ALA A 20 -9.783 -8.449 2.858 1.00 30.24 H new ATOM 0 HB3 ALA A 20 -11.359 -8.249 2.056 1.00 30.24 H new ATOM 243 N SER A 21 -10.867 -7.406 -1.252 1.00 33.30 N ATOM 244 CA SER A 21 -11.601 -7.619 -2.494 1.00 61.40 C ATOM 245 C SER A 21 -10.643 -7.769 -3.672 1.00 20.20 C ATOM 246 O SER A 21 -10.781 -8.682 -4.487 1.00 63.23 O ATOM 247 CB SER A 21 -12.563 -6.457 -2.749 1.00 23.32 C ATOM 248 OG SER A 21 -13.885 -6.925 -2.952 1.00 41.24 O ATOM 0 H SER A 21 -10.741 -6.426 -0.999 1.00 33.30 H new ATOM 0 HA SER A 21 -12.175 -8.541 -2.395 1.00 61.40 H new ATOM 0 HB2 SER A 21 -12.543 -5.771 -1.902 1.00 23.32 H new ATOM 0 HB3 SER A 21 -12.235 -5.894 -3.623 1.00 23.32 H new ATOM 0 HG SER A 21 -14.481 -6.163 -3.111 1.00 41.24 H new ATOM 254 N LEU A 22 -9.672 -6.866 -3.755 1.00 20.50 N ATOM 255 CA LEU A 22 -8.689 -6.897 -4.833 1.00 14.51 C ATOM 256 C LEU A 22 -7.274 -7.013 -4.276 1.00 70.14 C ATOM 257 O LEU A 22 -6.489 -7.853 -4.717 1.00 72.33 O ATOM 258 CB LEU A 22 -8.809 -5.638 -5.694 1.00 11.11 C ATOM 259 CG LEU A 22 -10.228 -5.118 -5.929 1.00 62.13 C ATOM 260 CD1 LEU A 22 -10.203 -3.878 -6.809 1.00 42.10 C ATOM 261 CD2 LEU A 22 -11.095 -6.201 -6.555 1.00 13.41 C ATOM 0 H LEU A 22 -9.544 -6.104 -3.089 1.00 20.50 H new ATOM 0 HA LEU A 22 -8.889 -7.773 -5.450 1.00 14.51 H new ATOM 0 HB2 LEU A 22 -8.226 -4.845 -5.226 1.00 11.11 H new ATOM 0 HB3 LEU A 22 -8.352 -5.840 -6.663 1.00 11.11 H new ATOM 0 HG LEU A 22 -10.659 -4.846 -4.966 1.00 62.13 H new ATOM 0 HD11 LEU A 22 -11.221 -3.522 -6.965 1.00 42.10 H new ATOM 0 HD12 LEU A 22 -9.617 -3.098 -6.322 1.00 42.10 H new ATOM 0 HD13 LEU A 22 -9.753 -4.123 -7.771 1.00 42.10 H new ATOM 0 HD21 LEU A 22 -12.101 -5.814 -6.715 1.00 13.41 H new ATOM 0 HD22 LEU A 22 -10.666 -6.504 -7.510 1.00 13.41 H new ATOM 0 HD23 LEU A 22 -11.139 -7.062 -5.888 1.00 13.41 H new ATOM 273 N CYS A 23 -6.955 -6.166 -3.304 1.00 4.12 N ATOM 274 CA CYS A 23 -5.635 -6.174 -2.685 1.00 2.03 C ATOM 275 C CYS A 23 -4.997 -7.557 -2.781 1.00 35.24 C ATOM 276 O CYS A 23 -5.560 -8.559 -2.339 1.00 73.43 O ATOM 277 CB CYS A 23 -5.733 -5.746 -1.219 1.00 72.21 C ATOM 278 SG CYS A 23 -6.451 -4.090 -0.975 1.00 1.24 S ATOM 0 H CYS A 23 -7.593 -5.465 -2.927 1.00 4.12 H new ATOM 0 HA CYS A 23 -5.005 -5.465 -3.222 1.00 2.03 H new ATOM 0 HB2 CYS A 23 -6.336 -6.475 -0.678 1.00 72.21 H new ATOM 0 HB3 CYS A 23 -4.736 -5.767 -0.778 1.00 72.21 H new ATOM 283 N PRO A 24 -3.794 -7.615 -3.371 1.00 14.32 N ATOM 284 CA PRO A 24 -3.054 -8.869 -3.538 1.00 3.41 C ATOM 285 C PRO A 24 -2.998 -9.685 -2.251 1.00 74.23 C ATOM 286 O PRO A 24 -2.730 -9.147 -1.176 1.00 53.54 O ATOM 287 CB PRO A 24 -1.651 -8.402 -3.936 1.00 13.23 C ATOM 288 CG PRO A 24 -1.861 -7.070 -4.570 1.00 61.42 C ATOM 289 CD PRO A 24 -3.064 -6.460 -3.920 1.00 13.21 C ATOM 0 HA PRO A 24 -3.524 -9.525 -4.270 1.00 3.41 H new ATOM 0 HB2 PRO A 24 -0.997 -8.328 -3.067 1.00 13.23 H new ATOM 0 HB3 PRO A 24 -1.183 -9.101 -4.629 1.00 13.23 H new ATOM 0 HG2 PRO A 24 -0.985 -6.435 -4.433 1.00 61.42 H new ATOM 0 HG3 PRO A 24 -2.014 -7.174 -5.644 1.00 61.42 H new ATOM 0 HD2 PRO A 24 -2.781 -5.757 -3.136 1.00 13.21 H new ATOM 0 HD3 PRO A 24 -3.670 -5.909 -4.639 1.00 13.21 H new HETATM 297 N DBB A 25 -3.252 -10.978 -2.368 1.00 44.14 N HETATM 298 CA DBB A 25 -3.240 -11.870 -1.221 1.00 0.41 C HETATM 299 C DBB A 25 -4.634 -12.019 -0.641 1.00 30.42 C HETATM 300 O DBB A 25 -4.830 -12.746 0.339 1.00 62.41 O HETATM 301 CB DBB A 25 -2.690 -13.258 -1.608 1.00 71.43 C HETATM 302 CG DBB A 25 -1.177 -13.263 -1.394 1.00 64.15 C HETATM 0 HG3 DBB A 25 -0.719 -12.496 -2.019 1.00 64.15 H new HETATM 0 HG2 DBB A 25 -0.957 -13.057 -0.347 1.00 64.15 H new HETATM 0 HG1 DBB A 25 -0.775 -14.239 -1.664 1.00 64.15 H new HETATM 0 HB2 DBB A 25 -2.925 -13.481 -2.649 1.00 71.43 H new HETATM 0 HA DBB A 25 -2.587 -11.430 -0.468 1.00 0.41 H new HETATM 309 N DBU A 26 -5.596 -11.319 -1.231 1.00 23.31 N HETATM 310 CA DBU A 26 -6.863 -11.364 -0.731 1.00 73.15 C HETATM 311 CB DBU A 26 -7.353 -10.334 -0.024 1.00 32.23 C HETATM 312 CG DBU A 26 -6.486 -9.132 0.208 1.00 4.23 C HETATM 313 C DBU A 26 -7.719 -12.594 -0.978 1.00 63.31 C HETATM 314 O DBU A 26 -8.597 -12.932 -0.184 1.00 61.42 O HETATM 0 HG3 DBU A 26 -5.587 -9.430 0.748 1.00 4.23 H new HETATM 0 HG2 DBU A 26 -6.205 -8.696 -0.750 1.00 4.23 H new HETATM 0 HG1 DBU A 26 -7.035 -8.396 0.795 1.00 4.23 H new HETATM 0 HB DBU A 26 -8.366 -10.370 0.376 1.00 32.23 H new ATOM 320 N LYS A 27 -7.477 -13.248 -2.109 1.00 63.21 N ATOM 321 CA LYS A 27 -8.245 -14.427 -2.491 1.00 25.50 C ATOM 322 C LYS A 27 -7.410 -15.694 -2.334 1.00 62.54 C ATOM 323 O LYS A 27 -7.864 -16.793 -2.656 1.00 43.01 O ATOM 324 CB LYS A 27 -8.730 -14.299 -3.937 1.00 20.24 C ATOM 325 CG LYS A 27 -7.646 -14.561 -4.968 1.00 20.33 C ATOM 326 CD LYS A 27 -8.087 -14.140 -6.360 1.00 23.14 C ATOM 327 CE LYS A 27 -8.846 -15.253 -7.064 1.00 73.55 C ATOM 328 NZ LYS A 27 -10.299 -15.225 -6.741 1.00 15.05 N ATOM 0 H LYS A 27 -6.754 -12.981 -2.778 1.00 63.21 H new ATOM 0 HA LYS A 27 -9.109 -14.497 -1.830 1.00 25.50 H new ATOM 0 HB2 LYS A 27 -9.550 -14.998 -4.099 1.00 20.24 H new ATOM 0 HB3 LYS A 27 -9.130 -13.297 -4.090 1.00 20.24 H new ATOM 0 HG2 LYS A 27 -6.742 -14.019 -4.692 1.00 20.33 H new ATOM 0 HG3 LYS A 27 -7.394 -15.621 -4.970 1.00 20.33 H new ATOM 0 HD2 LYS A 27 -8.719 -13.255 -6.290 1.00 23.14 H new ATOM 0 HD3 LYS A 27 -7.214 -13.863 -6.951 1.00 23.14 H new ATOM 0 HE2 LYS A 27 -8.712 -15.159 -8.142 1.00 73.55 H new ATOM 0 HE3 LYS A 27 -8.428 -16.217 -6.774 1.00 73.55 H new ATOM 0 HZ1 LYS A 27 -10.597 -16.161 -6.401 1.00 15.05 H new ATOM 0 HZ2 LYS A 27 -10.477 -14.515 -6.002 1.00 15.05 H new ATOM 0 HZ3 LYS A 27 -10.840 -14.979 -7.595 1.00 15.05 H new ATOM 342 N CYS A 28 -6.188 -15.535 -1.837 1.00 41.23 N ATOM 343 CA CYS A 28 -5.290 -16.665 -1.637 1.00 24.43 C ATOM 344 C CYS A 28 -5.549 -17.334 -0.290 1.00 10.03 C ATOM 345 O CYS A 28 -4.666 -17.385 0.568 1.00 50.03 O ATOM 346 CB CYS A 28 -3.832 -16.207 -1.719 1.00 14.35 C ATOM 347 SG CYS A 28 -3.475 -14.693 -0.769 1.00 62.44 S ATOM 0 H CYS A 28 -5.797 -14.633 -1.565 1.00 41.23 H new ATOM 0 HA CYS A 28 -5.480 -17.392 -2.427 1.00 24.43 H new ATOM 0 HB2 CYS A 28 -3.189 -17.010 -1.358 1.00 14.35 H new ATOM 0 HB3 CYS A 28 -3.574 -16.037 -2.764 1.00 14.35 H new HETATM 352 N DBB A 29 -6.758 -17.841 -0.114 1.00 25.55 N HETATM 353 CA DBB A 29 -7.141 -18.499 1.125 1.00 53.25 C HETATM 354 C DBB A 29 -7.816 -17.520 2.068 1.00 61.15 C HETATM 355 O DBB A 29 -8.510 -17.924 3.001 1.00 44.31 O HETATM 356 CB DBB A 29 -8.088 -19.685 0.847 1.00 33.15 C HETATM 357 CG DBB A 29 -7.853 -20.758 1.910 1.00 21.31 C HETATM 0 HG3 DBB A 29 -6.817 -21.093 1.866 1.00 21.31 H new HETATM 0 HG2 DBB A 29 -8.058 -20.344 2.897 1.00 21.31 H new HETATM 0 HG1 DBB A 29 -8.516 -21.603 1.726 1.00 21.31 H new HETATM 0 HB2 DBB A 29 -7.903 -20.091 -0.147 1.00 33.15 H new HETATM 0 HA DBB A 29 -6.232 -18.875 1.595 1.00 53.25 H new ATOM 364 N SER A 30 -7.596 -16.230 1.834 1.00 31.14 N ATOM 365 CA SER A 30 -8.167 -15.192 2.684 1.00 54.53 C ATOM 366 C SER A 30 -9.691 -15.212 2.616 1.00 55.55 C ATOM 367 O SER A 30 -10.372 -14.956 3.609 1.00 4.33 O ATOM 368 CB SER A 30 -7.645 -13.816 2.265 1.00 41.10 C ATOM 369 OG SER A 30 -8.680 -12.848 2.289 1.00 22.31 O ATOM 0 H SER A 30 -7.027 -15.879 1.064 1.00 31.14 H new ATOM 0 HA SER A 30 -7.863 -15.391 3.712 1.00 54.53 H new ATOM 0 HB2 SER A 30 -6.841 -13.510 2.934 1.00 41.10 H new ATOM 0 HB3 SER A 30 -7.221 -13.874 1.263 1.00 41.10 H new ATOM 0 HG SER A 30 -8.778 -12.452 1.398 1.00 22.31 H new ATOM 375 N ARG A 31 -10.221 -15.517 1.435 1.00 23.24 N ATOM 376 CA ARG A 31 -11.664 -15.570 1.236 1.00 41.32 C ATOM 377 C ARG A 31 -12.065 -16.845 0.501 1.00 71.31 C ATOM 378 O ARG A 31 -13.047 -17.497 0.857 1.00 30.43 O ATOM 379 CB ARG A 31 -12.136 -14.345 0.450 1.00 73.45 C ATOM 380 CG ARG A 31 -13.079 -13.446 1.232 1.00 52.22 C ATOM 381 CD ARG A 31 -14.468 -14.056 1.343 1.00 65.32 C ATOM 382 NE ARG A 31 -14.893 -14.680 0.092 1.00 1.35 N ATOM 383 CZ ARG A 31 -15.355 -13.997 -0.949 1.00 60.11 C ATOM 384 NH1 ARG A 31 -15.450 -12.676 -0.891 1.00 13.14 N ATOM 385 NH2 ARG A 31 -15.722 -14.636 -2.053 1.00 13.14 N ATOM 0 H ARG A 31 -9.672 -15.731 0.602 1.00 23.24 H new ATOM 0 HA ARG A 31 -12.141 -15.571 2.216 1.00 41.32 H new ATOM 0 HB2 ARG A 31 -11.266 -13.765 0.142 1.00 73.45 H new ATOM 0 HB3 ARG A 31 -12.636 -14.678 -0.460 1.00 73.45 H new ATOM 0 HG2 ARG A 31 -12.675 -13.274 2.230 1.00 52.22 H new ATOM 0 HG3 ARG A 31 -13.145 -12.474 0.743 1.00 52.22 H new ATOM 0 HD2 ARG A 31 -14.475 -14.800 2.140 1.00 65.32 H new ATOM 0 HD3 ARG A 31 -15.183 -13.282 1.623 1.00 65.32 H new ATOM 0 HE ARG A 31 -14.832 -15.695 0.014 1.00 1.35 H new ATOM 0 HH11 ARG A 31 -15.168 -12.181 -0.045 1.00 13.14 H new ATOM 0 HH12 ARG A 31 -15.805 -12.155 -1.692 1.00 13.14 H new ATOM 0 HH21 ARG A 31 -15.649 -15.652 -2.102 1.00 13.14 H new ATOM 0 HH22 ARG A 31 -16.077 -14.111 -2.852 1.00 13.14 H new ATOM 399 N CYS A 32 -11.299 -17.195 -0.527 1.00 74.51 N ATOM 400 CA CYS A 32 -11.574 -18.392 -1.314 1.00 14.24 C ATOM 401 C CYS A 32 -13.076 -18.641 -1.418 1.00 53.32 C ATOM 402 O CYS A 32 -13.526 -19.787 -1.426 1.00 50.33 O ATOM 403 CB CYS A 32 -10.887 -19.607 -0.689 1.00 31.54 C ATOM 404 SG CYS A 32 -9.843 -19.213 0.751 1.00 41.20 S ATOM 0 H CYS A 32 -10.483 -16.667 -0.835 1.00 74.51 H new ATOM 0 HA CYS A 32 -11.179 -18.236 -2.318 1.00 14.24 H new ATOM 0 HB2 CYS A 32 -11.649 -20.326 -0.386 1.00 31.54 H new ATOM 0 HB3 CYS A 32 -10.273 -20.094 -1.447 1.00 31.54 H new TER 409 CYS A 32