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= 0.0168 USER MOD Single : A 21 SER OG : rot 31:sc= -0.349 USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= -0.712 (180deg=-2.29!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -21.890 2.263 13.317 1.00 33.25 C HETATM 2 C3 2KT A 1 -22.054 3.533 13.171 1.00 44.41 C HETATM 3 C2 2KT A 1 -23.203 3.955 13.519 1.00 43.13 C HETATM 4 O3 2KT A 1 -24.224 3.600 12.925 1.00 12.41 O HETATM 5 C1 2KT A 1 -23.322 4.803 14.549 1.00 24.11 C HETATM 6 O1 2KT A 1 -22.727 5.883 14.477 1.00 43.45 O HETATM 0 H43 2KT A 1 -22.023 1.997 14.366 1.00 33.25 H new HETATM 0 H42 2KT A 1 -22.623 1.730 12.711 1.00 33.25 H new HETATM 0 H41 2KT A 1 -20.885 1.987 12.998 1.00 33.25 H new HETATM 0 H32 2KT A 1 -21.296 4.055 13.755 1.00 44.41 H new HETATM 0 H31 2KT A 1 -21.886 3.792 12.126 1.00 44.41 H new HETATM 12 N DBU A 2 -24.064 4.450 15.592 1.00 60.10 N HETATM 13 CA DBU A 2 -24.218 5.317 16.632 1.00 3.14 C HETATM 14 CB DBU A 2 -25.425 5.507 17.188 1.00 23.33 C HETATM 15 CG DBU A 2 -26.602 4.749 16.649 1.00 72.43 C HETATM 16 C DBU A 2 -23.010 6.074 17.157 1.00 72.12 C HETATM 17 O DBU A 2 -22.555 7.059 16.576 1.00 5.43 O HETATM 0 HG3 DBU A 2 -26.744 4.997 15.597 1.00 72.43 H new HETATM 0 HG2 DBU A 2 -26.422 3.679 16.748 1.00 72.43 H new HETATM 0 HG1 DBU A 2 -27.497 5.019 17.210 1.00 72.43 H new HETATM 0 HB DBU A 2 -25.548 6.202 18.019 1.00 23.33 H new HETATM 0 H DBU A 2 -24.869 3.939 15.230 1.00 60.10 H new ATOM 23 N PRO A 3 -22.494 5.620 18.309 1.00 44.54 N ATOM 24 CA PRO A 3 -21.349 6.257 18.968 1.00 55.02 C ATOM 25 C PRO A 3 -20.051 6.059 18.194 1.00 43.22 C ATOM 26 O PRO A 3 -19.075 5.529 18.725 1.00 74.22 O ATOM 27 CB PRO A 3 -21.279 5.546 20.321 1.00 31.53 C ATOM 28 CG PRO A 3 -21.916 4.219 20.086 1.00 44.43 C ATOM 29 CD PRO A 3 -22.986 4.451 19.056 1.00 54.22 C ATOM 0 HA PRO A 3 -21.472 7.337 19.044 1.00 55.02 H new ATOM 0 HB2 PRO A 3 -20.248 5.436 20.657 1.00 31.53 H new ATOM 0 HB3 PRO A 3 -21.807 6.108 21.091 1.00 31.53 H new ATOM 0 HG2 PRO A 3 -21.185 3.492 19.732 1.00 44.43 H new ATOM 0 HG3 PRO A 3 -22.341 3.821 21.008 1.00 44.43 H new ATOM 0 HD2 PRO A 3 -23.114 3.584 18.407 1.00 54.22 H new ATOM 0 HD3 PRO A 3 -23.953 4.648 19.519 1.00 54.22 H new ATOM 37 N ALA A 4 -20.045 6.489 16.936 1.00 12.33 N ATOM 38 CA ALA A 4 -18.865 6.361 16.090 1.00 11.44 C ATOM 39 C ALA A 4 -17.911 7.532 16.299 1.00 43.32 C ATOM 40 O ALA A 4 -17.682 8.328 15.381 1.00 31.43 O ATOM 41 CB ALA A 4 -19.272 6.264 14.628 1.00 74.14 C ATOM 0 H ALA A 4 -20.845 6.929 16.481 1.00 12.33 H new ATOM 0 HA ALA A 4 -18.343 5.446 16.372 1.00 11.44 H new ATOM 0 HB1 ALA A 4 -18.381 6.169 14.008 1.00 74.14 H new ATOM 0 HB2 ALA A 4 -19.909 5.391 14.485 1.00 74.14 H new ATOM 0 HB3 ALA A 4 -19.819 7.163 14.342 1.00 74.14 H new HETATM 47 N DBU A 5 -17.360 7.633 17.503 1.00 62.21 N HETATM 48 CA DBU A 5 -16.522 8.673 17.774 1.00 65.00 C HETATM 49 CB DBU A 5 -16.455 9.190 19.011 1.00 34.31 C HETATM 50 CG DBU A 5 -17.317 8.604 20.092 1.00 43.32 C HETATM 51 C DBU A 5 -15.663 9.249 16.661 1.00 34.43 C HETATM 52 O DBU A 5 -16.115 10.094 15.882 1.00 41.05 O HETATM 0 HG3 DBU A 5 -18.366 8.699 19.812 1.00 43.32 H new HETATM 0 HG2 DBU A 5 -17.071 7.550 20.223 1.00 43.32 H new HETATM 0 HG1 DBU A 5 -17.141 9.136 21.027 1.00 43.32 H new HETATM 0 HB DBU A 5 -15.785 10.022 19.227 1.00 34.31 H new HETATM 0 H DBU A 5 -17.943 7.241 18.243 1.00 62.21 H new HETATM 58 N DBU A 6 -14.411 8.809 16.612 1.00 34.23 N HETATM 59 CA DBU A 6 -13.554 9.322 15.685 1.00 12.30 C HETATM 60 CB DBU A 6 -13.331 10.644 15.622 1.00 12.43 C HETATM 61 CG DBU A 6 -14.038 11.549 16.589 1.00 61.00 C HETATM 62 C DBU A 6 -12.855 8.385 14.717 1.00 63.03 C HETATM 63 O DBU A 6 -11.626 8.321 14.658 1.00 25.52 O HETATM 0 HG3 DBU A 6 -15.116 11.448 16.461 1.00 61.00 H new HETATM 0 HG2 DBU A 6 -13.767 11.275 17.609 1.00 61.00 H new HETATM 0 HG1 DBU A 6 -13.746 12.582 16.401 1.00 61.00 H new HETATM 0 HB DBU A 6 -12.647 11.055 14.880 1.00 12.43 H new HETATM 69 N DAL A 7 -13.647 7.630 13.975 1.00 60.25 N HETATM 70 CA DAL A 7 -13.112 6.659 13.034 1.00 25.34 C HETATM 71 CB DAL A 7 -14.146 6.351 11.956 1.00 1.41 C HETATM 72 C DAL A 7 -12.707 5.367 13.744 1.00 1.41 C HETATM 73 O DAL A 7 -11.517 5.043 13.814 1.00 10.01 O HETATM 0 HB3 DAL A 7 -15.044 5.943 12.419 1.00 1.41 H new HETATM 0 HB2 DAL A 7 -14.398 7.267 11.421 1.00 1.41 H new HETATM 0 HA DAL A 7 -12.223 7.091 12.573 1.00 25.34 H new HETATM 0 H DAL A 7 -14.591 7.996 13.849 1.00 60.25 H new HETATM 78 N DHA A 8 -13.702 4.651 14.264 1.00 44.54 N HETATM 79 CA DHA A 8 -13.460 3.476 14.925 1.00 30.45 C HETATM 80 CB DHA A 8 -12.923 3.495 16.151 1.00 11.31 C HETATM 81 C DHA A 8 -13.745 2.242 14.300 1.00 22.32 C HETATM 82 O DHA A 8 -13.200 1.918 13.245 1.00 74.43 O HETATM 0 HB2 DHA A 8 -12.731 2.559 16.676 1.00 11.31 H new HETATM 0 HB1 DHA A 8 -12.678 4.446 16.624 1.00 11.31 H new ATOM 86 N TRP A 9 -14.694 1.515 14.878 1.00 72.54 N ATOM 87 CA TRP A 9 -15.162 0.264 14.290 1.00 13.15 C ATOM 88 C TRP A 9 -15.641 0.480 12.859 1.00 2.31 C ATOM 89 O TRP A 9 -15.257 -0.253 11.947 1.00 30.54 O ATOM 90 CB TRP A 9 -16.292 -0.328 15.135 1.00 63.41 C ATOM 91 CG TRP A 9 -15.825 -0.879 16.449 1.00 53.53 C ATOM 92 CD1 TRP A 9 -16.202 -0.459 17.693 1.00 63.32 C ATOM 93 CD2 TRP A 9 -14.894 -1.948 16.648 1.00 11.30 C ATOM 94 NE1 TRP A 9 -15.560 -1.204 18.654 1.00 55.44 N ATOM 95 CE2 TRP A 9 -14.754 -2.124 18.039 1.00 45.25 C ATOM 96 CE3 TRP A 9 -14.167 -2.775 15.788 1.00 52.44 C ATOM 97 CZ2 TRP A 9 -13.915 -3.092 18.585 1.00 40.31 C ATOM 98 CZ3 TRP A 9 -13.335 -3.735 16.331 1.00 11.44 C ATOM 99 CH2 TRP A 9 -13.215 -3.887 17.719 1.00 30.41 C ATOM 0 H TRP A 9 -15.154 1.769 15.752 1.00 72.54 H new ATOM 0 HA TRP A 9 -14.326 -0.435 14.271 1.00 13.15 H new ATOM 0 HB2 TRP A 9 -17.041 0.442 15.318 1.00 63.41 H new ATOM 0 HB3 TRP A 9 -16.782 -1.121 14.570 1.00 63.41 H new ATOM 0 HD1 TRP A 9 -16.901 0.340 17.892 1.00 63.32 H new ATOM 0 HE1 TRP A 9 -15.667 -1.090 19.662 1.00 55.44 H new ATOM 0 HE3 TRP A 9 -14.254 -2.666 14.717 1.00 52.44 H new ATOM 0 HZ2 TRP A 9 -13.820 -3.211 19.654 1.00 40.31 H new ATOM 0 HZ3 TRP A 9 -12.768 -4.379 15.675 1.00 11.44 H new ATOM 0 HH2 TRP A 9 -12.557 -4.647 18.113 1.00 30.41 H new ATOM 110 N THR A 10 -16.481 1.492 12.667 1.00 53.22 N ATOM 111 CA THR A 10 -17.013 1.804 11.346 1.00 3.11 C ATOM 112 C THR A 10 -15.895 1.918 10.316 1.00 25.13 C ATOM 113 O THR A 10 -15.906 1.232 9.294 1.00 52.03 O ATOM 114 CB THR A 10 -17.818 3.117 11.360 1.00 2.22 C ATOM 115 OG1 THR A 10 -18.614 3.191 12.548 1.00 75.32 O ATOM 116 CG2 THR A 10 -18.714 3.216 10.135 1.00 33.51 C ATOM 0 H THR A 10 -16.808 2.110 13.410 1.00 53.22 H new ATOM 0 HA THR A 10 -17.675 0.983 11.070 1.00 3.11 H new ATOM 0 HB THR A 10 -17.114 3.949 11.343 1.00 2.22 H new ATOM 0 HG1 THR A 10 -19.121 4.029 12.550 1.00 75.32 H new ATOM 0 HG21 THR A 10 -19.272 4.152 10.167 1.00 33.51 H new ATOM 0 HG22 THR A 10 -18.102 3.190 9.233 1.00 33.51 H new ATOM 0 HG23 THR A 10 -19.411 2.378 10.125 1.00 33.51 H new ATOM 124 N CYS A 11 -14.929 2.788 10.592 1.00 25.44 N ATOM 125 CA CYS A 11 -13.802 2.992 9.690 1.00 23.52 C ATOM 126 C CYS A 11 -13.101 1.670 9.387 1.00 14.02 C ATOM 127 O CYS A 11 -12.657 1.435 8.263 1.00 4.12 O ATOM 128 CB CYS A 11 -12.806 3.981 10.299 1.00 33.13 C ATOM 129 SG CYS A 11 -13.441 5.683 10.440 1.00 61.32 S ATOM 0 H CYS A 11 -14.904 3.363 11.434 1.00 25.44 H new ATOM 0 HA CYS A 11 -14.187 3.402 8.756 1.00 23.52 H new ATOM 0 HB2 CYS A 11 -12.519 3.628 11.290 1.00 33.13 H new ATOM 0 HB3 CYS A 11 -11.902 3.991 9.690 1.00 33.13 H new ATOM 134 N ILE A 12 -13.008 0.811 10.397 1.00 41.41 N ATOM 135 CA ILE A 12 -12.363 -0.486 10.238 1.00 35.42 C ATOM 136 C ILE A 12 -13.104 -1.347 9.220 1.00 2.01 C ATOM 137 O ILE A 12 -12.610 -1.573 8.110 1.00 32.32 O ATOM 138 CB ILE A 12 -12.288 -1.245 11.576 1.00 1.25 C ATOM 139 CG1 ILE A 12 -11.288 -0.567 12.516 1.00 72.31 C ATOM 140 CG2 ILE A 12 -11.901 -2.697 11.341 1.00 72.30 C ATOM 141 CD1 ILE A 12 -11.039 -1.340 13.792 1.00 11.02 C ATOM 0 H ILE A 12 -13.371 0.990 11.333 1.00 41.41 H new ATOM 0 HA ILE A 12 -11.351 -0.294 9.881 1.00 35.42 H new ATOM 0 HB ILE A 12 -13.272 -1.223 12.045 1.00 1.25 H new ATOM 0 HG12 ILE A 12 -10.342 -0.433 11.991 1.00 72.31 H new ATOM 0 HG13 ILE A 12 -11.656 0.427 12.769 1.00 72.31 H new ATOM 0 HG21 ILE A 12 -11.852 -3.220 12.296 1.00 72.30 H new ATOM 0 HG22 ILE A 12 -12.646 -3.174 10.704 1.00 72.30 H new ATOM 0 HG23 ILE A 12 -10.927 -2.740 10.854 1.00 72.30 H new ATOM 0 HD11 ILE A 12 -10.321 -0.801 14.410 1.00 11.02 H new ATOM 0 HD12 ILE A 12 -11.976 -1.452 14.338 1.00 11.02 H new ATOM 0 HD13 ILE A 12 -10.641 -2.325 13.549 1.00 11.02 H new HETATM 153 N DBU A 13 -14.284 -1.820 9.601 1.00 34.44 N HETATM 154 CA DBU A 13 -14.992 -2.623 8.757 1.00 42.04 C HETATM 155 CB DBU A 13 -15.494 -3.791 9.188 1.00 52.42 C HETATM 156 CG DBU A 13 -15.267 -4.199 10.614 1.00 52.10 C HETATM 157 C DBU A 13 -15.204 -2.187 7.317 1.00 21.45 C HETATM 158 O DBU A 13 -15.153 -2.996 6.392 1.00 65.44 O HETATM 0 HG3 DBU A 13 -14.197 -4.275 10.805 1.00 52.10 H new HETATM 0 HG2 DBU A 13 -15.702 -3.453 11.279 1.00 52.10 H new HETATM 0 HG1 DBU A 13 -15.738 -5.165 10.795 1.00 52.10 H new HETATM 0 HB DBU A 13 -16.058 -4.434 8.512 1.00 52.42 H new HETATM 0 H DBU A 13 -14.132 -2.105 10.569 1.00 34.44 H new ATOM 164 N ALA A 14 -15.477 -0.899 7.138 1.00 24.15 N ATOM 165 CA ALA A 14 -15.735 -0.350 5.813 1.00 1.12 C ATOM 166 C ALA A 14 -14.496 -0.445 4.929 1.00 53.42 C ATOM 167 O ALA A 14 -14.582 -0.828 3.763 1.00 23.41 O ATOM 168 CB ALA A 14 -16.199 1.095 5.922 1.00 1.00 C ATOM 0 H ALA A 14 -15.525 -0.216 7.894 1.00 24.15 H new ATOM 0 HA ALA A 14 -16.526 -0.940 5.350 1.00 1.12 H new ATOM 0 HB1 ALA A 14 -16.388 1.493 4.925 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -17.116 1.139 6.510 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -15.426 1.690 6.409 1.00 1.00 H new ATOM 174 N GLY A 15 -13.344 -0.091 5.491 1.00 34.13 N ATOM 175 CA GLY A 15 -12.105 -0.143 4.739 1.00 43.43 C ATOM 176 C GLY A 15 -11.656 -1.563 4.457 1.00 1.13 C ATOM 177 O GLY A 15 -11.310 -1.900 3.325 1.00 54.33 O ATOM 0 H GLY A 15 -13.247 0.231 6.454 1.00 34.13 H new ATOM 0 HA2 GLY A 15 -12.234 0.388 3.796 1.00 43.43 H new ATOM 0 HA3 GLY A 15 -11.325 0.378 5.294 1.00 43.43 H new ATOM 181 N VAL A 16 -11.659 -2.399 5.491 1.00 41.40 N ATOM 182 CA VAL A 16 -11.248 -3.791 5.350 1.00 54.51 C ATOM 183 C VAL A 16 -11.954 -4.455 4.173 1.00 32.13 C ATOM 184 O VAL A 16 -11.318 -5.130 3.358 1.00 65.34 O ATOM 185 CB VAL A 16 -11.541 -4.595 6.631 1.00 51.44 C ATOM 186 CG1 VAL A 16 -11.324 -6.081 6.390 1.00 54.35 C ATOM 187 CG2 VAL A 16 -10.675 -4.100 7.779 1.00 25.41 C ATOM 0 H VAL A 16 -11.941 -2.136 6.435 1.00 41.40 H new ATOM 0 HA VAL A 16 -10.173 -3.788 5.170 1.00 54.51 H new ATOM 0 HB VAL A 16 -12.586 -4.445 6.903 1.00 51.44 H new ATOM 0 HG11 VAL A 16 -11.536 -6.633 7.306 1.00 54.35 H new ATOM 0 HG12 VAL A 16 -11.991 -6.422 5.598 1.00 54.35 H new ATOM 0 HG13 VAL A 16 -10.290 -6.254 6.093 1.00 54.35 H new ATOM 0 HG21 VAL A 16 -10.895 -4.679 8.676 1.00 25.41 H new ATOM 0 HG22 VAL A 16 -9.623 -4.219 7.519 1.00 25.41 H new ATOM 0 HG23 VAL A 16 -10.886 -3.047 7.966 1.00 25.41 H new HETATM 197 N DBU A 17 -13.265 -4.261 4.091 1.00 12.30 N HETATM 198 CA DBU A 17 -13.970 -4.849 3.084 1.00 74.51 C HETATM 199 CB DBU A 17 -15.057 -5.590 3.356 1.00 44.14 C HETATM 200 CG DBU A 17 -15.484 -5.759 4.784 1.00 13.32 C HETATM 201 C DBU A 17 -13.514 -4.665 1.647 1.00 21.35 C HETATM 202 O DBU A 17 -13.593 -5.582 0.829 1.00 11.41 O HETATM 0 HG3 DBU A 17 -14.682 -6.233 5.350 1.00 13.32 H new HETATM 0 HG2 DBU A 17 -15.704 -4.783 5.216 1.00 13.32 H new HETATM 0 HG1 DBU A 17 -16.376 -6.384 4.825 1.00 13.32 H new HETATM 0 HB DBU A 17 -15.620 -6.062 2.551 1.00 44.14 H new HETATM 0 H DBU A 17 -13.562 -4.382 5.059 1.00 12.30 H new ATOM 208 N VAL A 18 -13.062 -3.455 1.336 1.00 2.30 N ATOM 209 CA VAL A 18 -12.622 -3.127 -0.015 1.00 11.01 C ATOM 210 C VAL A 18 -11.291 -3.797 -0.337 1.00 73.25 C ATOM 211 O VAL A 18 -11.125 -4.404 -1.397 1.00 34.00 O ATOM 212 CB VAL A 18 -12.477 -1.605 -0.204 1.00 72.34 C ATOM 213 CG1 VAL A 18 -11.705 -1.297 -1.478 1.00 53.22 C ATOM 214 CG2 VAL A 18 -13.845 -0.939 -0.225 1.00 45.11 C ATOM 0 H VAL A 18 -12.991 -2.685 2.001 1.00 2.30 H new ATOM 0 HA VAL A 18 -13.387 -3.499 -0.696 1.00 11.01 H new ATOM 0 HB VAL A 18 -11.915 -1.203 0.639 1.00 72.34 H new ATOM 0 HG11 VAL A 18 -11.612 -0.217 -1.595 1.00 53.22 H new ATOM 0 HG12 VAL A 18 -10.712 -1.742 -1.418 1.00 53.22 H new ATOM 0 HG13 VAL A 18 -12.237 -1.711 -2.335 1.00 53.22 H new ATOM 0 HG21 VAL A 18 -13.724 0.136 -0.359 1.00 45.11 H new ATOM 0 HG22 VAL A 18 -14.434 -1.344 -1.048 1.00 45.11 H new ATOM 0 HG23 VAL A 18 -14.358 -1.132 0.717 1.00 45.11 H new HETATM 224 N DAL A 19 -10.345 -3.686 0.579 1.00 21.14 N HETATM 225 CA DAL A 19 -9.029 -4.275 0.391 1.00 73.22 C HETATM 226 CB DAL A 19 -8.303 -3.574 -0.753 1.00 71.51 C HETATM 227 C DAL A 19 -9.131 -5.772 0.098 1.00 44.51 C HETATM 228 O DAL A 19 -8.567 -6.267 -0.878 1.00 15.32 O HETATM 0 HB3 DAL A 19 -8.880 -3.684 -1.671 1.00 71.51 H new HETATM 0 HB2 DAL A 19 -8.192 -2.515 -0.519 1.00 71.51 H new HETATM 0 HA DAL A 19 -8.465 -4.145 1.315 1.00 73.22 H new ATOM 233 N ALA A 20 -9.852 -6.485 0.956 1.00 24.15 N ATOM 234 CA ALA A 20 -10.028 -7.923 0.796 1.00 63.10 C ATOM 235 C ALA A 20 -10.757 -8.245 -0.504 1.00 34.13 C ATOM 236 O ALA A 20 -10.960 -9.412 -0.840 1.00 54.31 O ATOM 237 CB ALA A 20 -10.784 -8.498 1.985 1.00 63.24 C ATOM 0 H ALA A 20 -10.324 -6.090 1.770 1.00 24.15 H new ATOM 0 HA ALA A 20 -9.041 -8.383 0.751 1.00 63.10 H new ATOM 0 HB1 ALA A 20 -10.908 -9.573 1.852 1.00 63.24 H new ATOM 0 HB2 ALA A 20 -10.222 -8.308 2.900 1.00 63.24 H new ATOM 0 HB3 ALA A 20 -11.764 -8.026 2.056 1.00 63.24 H new ATOM 243 N SER A 21 -11.150 -7.204 -1.230 1.00 53.41 N ATOM 244 CA SER A 21 -11.862 -7.376 -2.491 1.00 61.11 C ATOM 245 C SER A 21 -10.883 -7.582 -3.643 1.00 54.14 C ATOM 246 O SER A 21 -11.042 -8.497 -4.452 1.00 61.42 O ATOM 247 CB SER A 21 -12.749 -6.161 -2.771 1.00 23.20 C ATOM 248 OG SER A 21 -13.448 -5.761 -1.605 1.00 73.24 O ATOM 0 H SER A 21 -10.987 -6.232 -0.967 1.00 53.41 H new ATOM 0 HA SER A 21 -12.490 -8.263 -2.407 1.00 61.11 H new ATOM 0 HB2 SER A 21 -12.136 -5.335 -3.133 1.00 23.20 H new ATOM 0 HB3 SER A 21 -13.460 -6.400 -3.561 1.00 23.20 H new ATOM 0 HG SER A 21 -12.906 -5.962 -0.814 1.00 73.24 H new ATOM 254 N LEU A 22 -9.871 -6.724 -3.712 1.00 34.10 N ATOM 255 CA LEU A 22 -8.865 -6.810 -4.765 1.00 34.31 C ATOM 256 C LEU A 22 -7.469 -6.973 -4.172 1.00 74.22 C ATOM 257 O LEU A 22 -6.711 -7.855 -4.576 1.00 62.11 O ATOM 258 CB LEU A 22 -8.914 -5.562 -5.648 1.00 35.02 C ATOM 259 CG LEU A 22 -10.307 -5.004 -5.945 1.00 21.25 C ATOM 260 CD1 LEU A 22 -10.236 -3.944 -7.032 1.00 54.33 C ATOM 261 CD2 LEU A 22 -11.255 -6.124 -6.349 1.00 41.32 C ATOM 0 H LEU A 22 -9.725 -5.961 -3.051 1.00 34.10 H new ATOM 0 HA LEU A 22 -9.086 -7.687 -5.374 1.00 34.31 H new ATOM 0 HB2 LEU A 22 -8.325 -4.779 -5.169 1.00 35.02 H new ATOM 0 HB3 LEU A 22 -8.427 -5.792 -6.596 1.00 35.02 H new ATOM 0 HG LEU A 22 -10.693 -4.539 -5.038 1.00 21.25 H new ATOM 0 HD11 LEU A 22 -11.236 -3.558 -7.230 1.00 54.33 H new ATOM 0 HD12 LEU A 22 -9.591 -3.129 -6.704 1.00 54.33 H new ATOM 0 HD13 LEU A 22 -9.830 -4.384 -7.943 1.00 54.33 H new ATOM 0 HD21 LEU A 22 -12.241 -5.709 -6.557 1.00 41.32 H new ATOM 0 HD22 LEU A 22 -10.874 -6.619 -7.243 1.00 41.32 H new ATOM 0 HD23 LEU A 22 -11.330 -6.848 -5.538 1.00 41.32 H new ATOM 273 N CYS A 23 -7.137 -6.119 -3.210 1.00 51.45 N ATOM 274 CA CYS A 23 -5.833 -6.168 -2.560 1.00 14.11 C ATOM 275 C CYS A 23 -5.241 -7.572 -2.635 1.00 64.03 C ATOM 276 O CYS A 23 -5.848 -8.553 -2.207 1.00 31.34 O ATOM 277 CB CYS A 23 -5.953 -5.731 -1.099 1.00 4.44 C ATOM 278 SG CYS A 23 -6.607 -4.045 -0.878 1.00 32.01 S ATOM 0 H CYS A 23 -7.753 -5.384 -2.863 1.00 51.45 H new ATOM 0 HA CYS A 23 -5.167 -5.483 -3.084 1.00 14.11 H new ATOM 0 HB2 CYS A 23 -6.601 -6.432 -0.573 1.00 4.44 H new ATOM 0 HB3 CYS A 23 -4.971 -5.792 -0.631 1.00 4.44 H new ATOM 283 N PRO A 24 -4.025 -7.672 -3.193 1.00 41.33 N ATOM 284 CA PRO A 24 -3.323 -8.950 -3.338 1.00 24.34 C ATOM 285 C PRO A 24 -3.329 -9.764 -2.048 1.00 4.11 C ATOM 286 O PRO A 24 -3.075 -9.230 -0.967 1.00 50.12 O ATOM 287 CB PRO A 24 -1.895 -8.532 -3.699 1.00 73.04 C ATOM 288 CG PRO A 24 -2.043 -7.196 -4.342 1.00 74.45 C ATOM 289 CD PRO A 24 -3.242 -6.544 -3.726 1.00 13.21 C ATOM 0 HA PRO A 24 -3.795 -9.592 -4.082 1.00 24.34 H new ATOM 0 HB2 PRO A 24 -1.263 -8.477 -2.813 1.00 73.04 H new ATOM 0 HB3 PRO A 24 -1.432 -9.249 -4.377 1.00 73.04 H new ATOM 0 HG2 PRO A 24 -1.151 -6.591 -4.183 1.00 74.45 H new ATOM 0 HG3 PRO A 24 -2.171 -7.299 -5.420 1.00 74.45 H new ATOM 0 HD2 PRO A 24 -2.957 -5.848 -2.937 1.00 13.21 H new ATOM 0 HD3 PRO A 24 -3.810 -5.976 -4.463 1.00 13.21 H new HETATM 297 N DBB A 25 -3.617 -11.049 -2.169 1.00 53.21 N HETATM 298 CA DBB A 25 -3.665 -11.937 -1.020 1.00 14.44 C HETATM 299 C DBB A 25 -5.080 -12.044 -0.480 1.00 64.25 C HETATM 300 O DBB A 25 -5.327 -12.768 0.490 1.00 4.00 O HETATM 301 CB DBB A 25 -3.145 -13.342 -1.387 1.00 43.11 C HETATM 302 CG DBB A 25 -1.638 -13.389 -1.132 1.00 14.44 C HETATM 0 HG3 DBB A 25 -1.141 -12.638 -1.747 1.00 14.44 H new HETATM 0 HG2 DBB A 25 -1.440 -13.185 -0.080 1.00 14.44 H new HETATM 0 HG1 DBB A 25 -1.256 -14.378 -1.387 1.00 14.44 H new HETATM 0 HB2 DBB A 25 -3.358 -13.563 -2.433 1.00 43.11 H new HETATM 0 HA DBB A 25 -3.022 -11.513 -0.249 1.00 14.44 H new HETATM 309 N DBU A 26 -6.001 -11.312 -1.095 1.00 53.01 N HETATM 310 CA DBU A 26 -7.284 -11.318 -0.633 1.00 24.44 C HETATM 311 CB DBU A 26 -7.767 -10.268 0.050 1.00 63.24 C HETATM 312 CG DBU A 26 -6.875 -9.086 0.294 1.00 31.13 C HETATM 313 C DBU A 26 -8.163 -12.529 -0.891 1.00 54.33 C HETATM 314 O DBU A 26 -9.045 -12.859 -0.099 1.00 35.54 O HETATM 0 HG3 DBU A 26 -6.000 -9.402 0.862 1.00 31.13 H new HETATM 0 HG2 DBU A 26 -6.556 -8.667 -0.661 1.00 31.13 H new HETATM 0 HG1 DBU A 26 -7.420 -8.329 0.858 1.00 31.13 H new HETATM 0 HB DBU A 26 -8.792 -10.274 0.422 1.00 63.24 H new ATOM 320 N LYS A 27 -7.938 -13.173 -2.031 1.00 24.30 N ATOM 321 CA LYS A 27 -8.729 -14.333 -2.425 1.00 13.34 C ATOM 322 C LYS A 27 -7.942 -15.623 -2.222 1.00 31.44 C ATOM 323 O LYS A 27 -8.426 -16.713 -2.530 1.00 12.11 O ATOM 324 CB LYS A 27 -9.159 -14.210 -3.888 1.00 41.32 C ATOM 325 CG LYS A 27 -7.994 -14.108 -4.858 1.00 0.25 C ATOM 326 CD LYS A 27 -8.384 -14.577 -6.249 1.00 62.31 C ATOM 327 CE LYS A 27 -8.330 -16.093 -6.361 1.00 64.25 C ATOM 328 NZ LYS A 27 -9.608 -16.727 -5.935 1.00 40.04 N ATOM 0 H LYS A 27 -7.213 -12.911 -2.699 1.00 24.30 H new ATOM 0 HA LYS A 27 -9.617 -14.367 -1.794 1.00 13.34 H new ATOM 0 HB2 LYS A 27 -9.767 -15.075 -4.153 1.00 41.32 H new ATOM 0 HB3 LYS A 27 -9.792 -13.329 -3.999 1.00 41.32 H new ATOM 0 HG2 LYS A 27 -7.648 -13.075 -4.905 1.00 0.25 H new ATOM 0 HG3 LYS A 27 -7.161 -14.707 -4.491 1.00 0.25 H new ATOM 0 HD2 LYS A 27 -9.390 -14.229 -6.483 1.00 62.31 H new ATOM 0 HD3 LYS A 27 -7.714 -14.133 -6.985 1.00 62.31 H new ATOM 0 HE2 LYS A 27 -8.111 -16.373 -7.391 1.00 64.25 H new ATOM 0 HE3 LYS A 27 -7.514 -16.474 -5.747 1.00 64.25 H new ATOM 0 HZ1 LYS A 27 -9.765 -17.596 -6.485 1.00 40.04 H new ATOM 0 HZ2 LYS A 27 -9.559 -16.962 -4.923 1.00 40.04 H new ATOM 0 HZ3 LYS A 27 -10.395 -16.067 -6.099 1.00 40.04 H new ATOM 342 N CYS A 28 -6.727 -15.494 -1.700 1.00 62.01 N ATOM 343 CA CYS A 28 -5.873 -16.650 -1.455 1.00 5.44 C ATOM 344 C CYS A 28 -6.177 -17.272 -0.095 1.00 2.00 C ATOM 345 O CYS A 28 -5.328 -17.280 0.797 1.00 25.43 O ATOM 346 CB CYS A 28 -4.399 -16.245 -1.524 1.00 42.50 C ATOM 347 SG CYS A 28 -3.993 -14.750 -0.565 1.00 44.11 S ATOM 0 H CYS A 28 -6.311 -14.600 -1.438 1.00 62.01 H new ATOM 0 HA CYS A 28 -6.076 -17.391 -2.228 1.00 5.44 H new ATOM 0 HB2 CYS A 28 -3.789 -17.073 -1.162 1.00 42.50 H new ATOM 0 HB3 CYS A 28 -4.127 -16.080 -2.567 1.00 42.50 H new HETATM 352 N DBB A 29 -7.385 -17.788 0.053 1.00 74.32 N HETATM 353 CA DBB A 29 -7.810 -18.405 1.298 1.00 2.05 C HETATM 354 C DBB A 29 -8.586 -17.419 2.151 1.00 52.30 C HETATM 355 O DBB A 29 -9.440 -17.812 2.946 1.00 5.53 O HETATM 356 CB DBB A 29 -8.680 -19.650 1.028 1.00 61.21 C HETATM 357 CG DBB A 29 -8.508 -20.630 2.189 1.00 43.33 C HETATM 0 HG3 DBB A 29 -7.460 -20.921 2.268 1.00 43.33 H new HETATM 0 HG2 DBB A 29 -8.823 -20.153 3.117 1.00 43.33 H new HETATM 0 HG1 DBB A 29 -9.118 -21.516 2.011 1.00 43.33 H new HETATM 0 HB2 DBB A 29 -8.386 -20.120 0.090 1.00 61.21 H new HETATM 0 HA DBB A 29 -6.913 -18.711 1.836 1.00 2.05 H new ATOM 364 N SER A 30 -8.276 -16.135 1.998 1.00 24.31 N ATOM 365 CA SER A 30 -8.932 -15.092 2.777 1.00 53.12 C ATOM 366 C SER A 30 -10.402 -14.966 2.386 1.00 44.54 C ATOM 367 O SER A 30 -11.291 -15.059 3.232 1.00 42.22 O ATOM 368 CB SER A 30 -8.222 -13.752 2.575 1.00 60.00 C ATOM 369 OG SER A 30 -7.817 -13.198 3.815 1.00 53.53 O ATOM 0 H SER A 30 -7.574 -15.793 1.341 1.00 24.31 H new ATOM 0 HA SER A 30 -8.876 -15.369 3.830 1.00 53.12 H new ATOM 0 HB2 SER A 30 -7.352 -13.891 1.934 1.00 60.00 H new ATOM 0 HB3 SER A 30 -8.888 -13.057 2.063 1.00 60.00 H new ATOM 0 HG SER A 30 -7.364 -12.343 3.659 1.00 53.53 H new ATOM 375 N ARG A 31 -10.648 -14.752 1.097 1.00 30.51 N ATOM 376 CA ARG A 31 -12.009 -14.612 0.593 1.00 44.24 C ATOM 377 C ARG A 31 -12.299 -15.653 -0.485 1.00 13.43 C ATOM 378 O ARG A 31 -12.921 -15.350 -1.504 1.00 34.35 O ATOM 379 CB ARG A 31 -12.224 -13.206 0.030 1.00 43.34 C ATOM 380 CG ARG A 31 -13.233 -12.383 0.814 1.00 21.30 C ATOM 381 CD ARG A 31 -14.548 -12.250 0.062 1.00 20.41 C ATOM 382 NE ARG A 31 -15.686 -12.121 0.968 1.00 1.33 N ATOM 383 CZ ARG A 31 -15.878 -11.073 1.762 1.00 42.33 C ATOM 384 NH1 ARG A 31 -15.012 -10.069 1.760 1.00 11.52 N ATOM 385 NH2 ARG A 31 -16.938 -11.028 2.559 1.00 41.44 N ATOM 0 H ARG A 31 -9.923 -14.672 0.384 1.00 30.51 H new ATOM 0 HA ARG A 31 -12.696 -14.773 1.424 1.00 44.24 H new ATOM 0 HB2 ARG A 31 -11.270 -12.679 0.017 1.00 43.34 H new ATOM 0 HB3 ARG A 31 -12.558 -13.285 -1.004 1.00 43.34 H new ATOM 0 HG2 ARG A 31 -13.412 -12.851 1.782 1.00 21.30 H new ATOM 0 HG3 ARG A 31 -12.823 -11.392 1.010 1.00 21.30 H new ATOM 0 HD2 ARG A 31 -14.505 -11.379 -0.592 1.00 20.41 H new ATOM 0 HD3 ARG A 31 -14.690 -13.122 -0.577 1.00 20.41 H new ATOM 0 HE ARG A 31 -16.371 -12.877 0.993 1.00 1.33 H new ATOM 0 HH11 ARG A 31 -14.196 -10.100 1.148 1.00 11.52 H new ATOM 0 HH12 ARG A 31 -15.161 -9.265 2.370 1.00 11.52 H new ATOM 0 HH21 ARG A 31 -17.606 -11.798 2.563 1.00 41.44 H new ATOM 0 HH22 ARG A 31 -17.084 -10.223 3.168 1.00 41.44 H new ATOM 399 N CYS A 32 -11.845 -16.879 -0.253 1.00 23.53 N ATOM 400 CA CYS A 32 -12.054 -17.965 -1.202 1.00 73.55 C ATOM 401 C CYS A 32 -13.438 -18.583 -1.025 1.00 73.44 C ATOM 402 O CYS A 32 -13.723 -19.209 -0.004 1.00 12.31 O ATOM 403 CB CYS A 32 -10.978 -19.039 -1.027 1.00 53.14 C ATOM 404 SG CYS A 32 -10.448 -19.286 0.698 1.00 74.01 S ATOM 0 H CYS A 32 -11.329 -17.146 0.585 1.00 23.53 H new ATOM 0 HA CYS A 32 -11.985 -17.552 -2.208 1.00 73.55 H new ATOM 0 HB2 CYS A 32 -11.355 -19.984 -1.419 1.00 53.14 H new ATOM 0 HB3 CYS A 32 -10.109 -18.769 -1.628 1.00 53.14 H new TER 409 CYS A 32