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 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 34:sc= -0.308 USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= -0.0119 (180deg=-0.694) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -25.741 5.635 21.538 1.00 44.22 C HETATM 2 C3 2KT A 1 -25.225 5.279 22.664 1.00 22.35 C HETATM 3 C2 2KT A 1 -24.278 6.028 23.065 1.00 2.31 C HETATM 4 O3 2KT A 1 -24.349 6.638 24.135 1.00 34.00 O HETATM 5 C1 2KT A 1 -23.173 6.169 22.320 1.00 75.42 C HETATM 6 O1 2KT A 1 -22.343 5.254 22.344 1.00 74.43 O HETATM 0 H43 2KT A 1 -26.147 6.643 21.626 1.00 44.22 H new HETATM 0 H42 2KT A 1 -24.973 5.620 20.765 1.00 44.22 H new HETATM 0 H41 2KT A 1 -26.540 4.944 21.269 1.00 44.22 H new HETATM 0 H32 2KT A 1 -26.008 5.266 23.422 1.00 22.35 H new HETATM 0 H31 2KT A 1 -24.852 4.259 22.573 1.00 22.35 H new HETATM 12 N DBU A 2 -23.019 7.272 21.597 1.00 75.21 N HETATM 13 CA DBU A 2 -21.915 7.412 20.811 1.00 62.34 C HETATM 14 CB DBU A 2 -21.363 8.620 20.621 1.00 5.42 C HETATM 15 CG DBU A 2 -21.978 9.815 21.289 1.00 41.20 C HETATM 16 C DBU A 2 -21.314 6.187 20.144 1.00 31.20 C HETATM 17 O DBU A 2 -20.446 5.505 20.690 1.00 14.45 O HETATM 0 HG3 DBU A 2 -23.008 9.930 20.952 1.00 41.20 H new HETATM 0 HG2 DBU A 2 -21.963 9.675 22.370 1.00 41.20 H new HETATM 0 HG1 DBU A 2 -21.410 10.709 21.031 1.00 41.20 H new HETATM 0 HB DBU A 2 -20.481 8.732 19.991 1.00 5.42 H new HETATM 0 H DBU A 2 -23.432 8.089 22.046 1.00 75.21 H new ATOM 23 N PRO A 3 -21.813 5.876 18.938 1.00 4.41 N ATOM 24 CA PRO A 3 -21.368 4.707 18.175 1.00 64.33 C ATOM 25 C PRO A 3 -19.943 4.862 17.654 1.00 3.03 C ATOM 26 O PRO A 3 -19.698 4.775 16.451 1.00 34.14 O ATOM 27 CB PRO A 3 -22.359 4.645 17.010 1.00 43.42 C ATOM 28 CG PRO A 3 -22.839 6.046 16.847 1.00 41.21 C ATOM 29 CD PRO A 3 -22.849 6.644 18.227 1.00 62.33 C ATOM 0 HA PRO A 3 -21.350 3.805 18.786 1.00 64.33 H new ATOM 0 HB2 PRO A 3 -21.879 4.282 16.101 1.00 43.42 H new ATOM 0 HB3 PRO A 3 -23.184 3.967 17.227 1.00 43.42 H new ATOM 0 HG2 PRO A 3 -22.183 6.608 16.183 1.00 41.21 H new ATOM 0 HG3 PRO A 3 -23.835 6.068 16.405 1.00 41.21 H new ATOM 0 HD2 PRO A 3 -22.616 7.709 18.205 1.00 62.33 H new ATOM 0 HD3 PRO A 3 -23.824 6.540 18.703 1.00 62.33 H new ATOM 37 N ALA A 4 -19.006 5.092 18.568 1.00 3.02 N ATOM 38 CA ALA A 4 -17.605 5.257 18.201 1.00 23.21 C ATOM 39 C ALA A 4 -17.310 6.696 17.791 1.00 73.44 C ATOM 40 O ALA A 4 -16.547 7.397 18.463 1.00 43.14 O ATOM 41 CB ALA A 4 -17.238 4.300 17.077 1.00 64.51 C ATOM 0 H ALA A 4 -19.192 5.168 19.568 1.00 3.02 H new ATOM 0 HA ALA A 4 -16.996 5.024 19.075 1.00 23.21 H new ATOM 0 HB1 ALA A 4 -16.189 4.434 16.813 1.00 64.51 H new ATOM 0 HB2 ALA A 4 -17.401 3.274 17.405 1.00 64.51 H new ATOM 0 HB3 ALA A 4 -17.860 4.506 16.206 1.00 64.51 H new HETATM 47 N DBU A 5 -17.916 7.127 16.690 1.00 2.34 N HETATM 48 CA DBU A 5 -17.675 8.392 16.243 1.00 54.31 C HETATM 49 CB DBU A 5 -18.686 9.262 16.083 1.00 23.34 C HETATM 50 CG DBU A 5 -20.083 8.821 16.407 1.00 54.24 C HETATM 51 C DBU A 5 -16.252 8.811 15.920 1.00 0.01 C HETATM 52 O DBU A 5 -15.319 8.533 16.680 1.00 25.23 O HETATM 0 HG3 DBU A 5 -20.351 7.972 15.779 1.00 54.24 H new HETATM 0 HG2 DBU A 5 -20.138 8.528 17.455 1.00 54.24 H new HETATM 0 HG1 DBU A 5 -20.776 9.642 16.223 1.00 54.24 H new HETATM 0 HB DBU A 5 -18.494 10.273 15.723 1.00 23.34 H new HETATM 58 N DBU A 6 -16.087 9.455 14.770 1.00 23.54 N HETATM 59 CA DBU A 6 -14.832 9.809 14.372 1.00 31.05 C HETATM 60 CB DBU A 6 -14.238 10.899 14.884 1.00 61.42 C HETATM 61 CG DBU A 6 -14.974 11.720 15.901 1.00 34.02 C HETATM 62 C DBU A 6 -14.111 8.962 13.339 1.00 5.11 C HETATM 63 O DBU A 6 -13.516 9.474 12.389 1.00 1.31 O HETATM 0 HG3 DBU A 6 -15.900 12.094 15.465 1.00 34.02 H new HETATM 0 HG2 DBU A 6 -15.205 11.103 16.769 1.00 34.02 H new HETATM 0 HG1 DBU A 6 -14.352 12.561 16.209 1.00 34.02 H new HETATM 0 HB DBU A 6 -13.235 11.183 14.565 1.00 61.42 H new HETATM 69 N DAL A 7 -14.137 7.656 13.546 1.00 14.34 N HETATM 70 CA DAL A 7 -13.453 6.730 12.659 1.00 55.33 C HETATM 71 CB DAL A 7 -14.368 6.347 11.500 1.00 72.13 C HETATM 72 C DAL A 7 -13.012 5.472 13.406 1.00 53.33 C HETATM 73 O DAL A 7 -11.811 5.226 13.553 1.00 1.23 O HETATM 0 HB3 DAL A 7 -15.269 5.872 11.889 1.00 72.13 H new HETATM 0 HB2 DAL A 7 -14.642 7.242 10.942 1.00 72.13 H new HETATM 0 HA DAL A 7 -12.563 7.227 12.273 1.00 55.33 H new HETATM 78 N DHA A 8 -13.990 4.697 13.869 1.00 22.22 N HETATM 79 CA DHA A 8 -13.715 3.543 14.557 1.00 14.20 C HETATM 80 CB DHA A 8 -13.173 3.605 15.779 1.00 52.11 C HETATM 81 C DHA A 8 -13.972 2.288 13.962 1.00 11.23 C HETATM 82 O DHA A 8 -13.349 1.910 12.970 1.00 21.35 O HETATM 0 HB2 DHA A 8 -12.955 2.688 16.326 1.00 52.11 H new HETATM 0 HB1 DHA A 8 -12.950 4.573 16.228 1.00 52.11 H new ATOM 86 N TRP A 9 -14.980 1.602 14.488 1.00 13.44 N ATOM 87 CA TRP A 9 -15.423 0.335 13.917 1.00 11.51 C ATOM 88 C TRP A 9 -15.917 0.526 12.487 1.00 14.25 C ATOM 89 O TRP A 9 -15.828 -0.383 11.662 1.00 74.40 O ATOM 90 CB TRP A 9 -16.532 -0.275 14.776 1.00 23.10 C ATOM 91 CG TRP A 9 -17.548 -1.036 13.980 1.00 34.34 C ATOM 92 CD1 TRP A 9 -18.783 -0.598 13.594 1.00 3.41 C ATOM 93 CD2 TRP A 9 -17.418 -2.370 13.476 1.00 54.11 C ATOM 94 NE1 TRP A 9 -19.428 -1.578 12.880 1.00 61.32 N ATOM 95 CE2 TRP A 9 -18.612 -2.675 12.793 1.00 62.04 C ATOM 96 CE3 TRP A 9 -16.410 -3.335 13.533 1.00 25.10 C ATOM 97 CZ2 TRP A 9 -18.821 -3.904 12.174 1.00 74.53 C ATOM 98 CZ3 TRP A 9 -16.619 -4.555 12.919 1.00 52.04 C ATOM 99 CH2 TRP A 9 -17.817 -4.831 12.245 1.00 2.15 C ATOM 0 H TRP A 9 -15.506 1.902 15.309 1.00 13.44 H new ATOM 0 HA TRP A 9 -14.571 -0.345 13.900 1.00 11.51 H new ATOM 0 HB2 TRP A 9 -16.085 -0.941 15.514 1.00 23.10 H new ATOM 0 HB3 TRP A 9 -17.034 0.520 15.327 1.00 23.10 H new ATOM 0 HD1 TRP A 9 -19.192 0.376 13.818 1.00 3.41 H new ATOM 0 HE1 TRP A 9 -20.363 -1.501 12.479 1.00 61.32 H new ATOM 0 HE3 TRP A 9 -15.483 -3.131 14.048 1.00 25.10 H new ATOM 0 HZ2 TRP A 9 -19.744 -4.119 11.656 1.00 74.53 H new ATOM 0 HZ3 TRP A 9 -15.847 -5.309 12.959 1.00 52.04 H new ATOM 0 HH2 TRP A 9 -17.950 -5.793 11.773 1.00 2.15 H new ATOM 110 N THR A 10 -16.439 1.715 12.200 1.00 71.34 N ATOM 111 CA THR A 10 -16.948 2.024 10.870 1.00 54.04 C ATOM 112 C THR A 10 -15.816 2.106 9.853 1.00 42.54 C ATOM 113 O THR A 10 -15.802 1.375 8.862 1.00 33.23 O ATOM 114 CB THR A 10 -17.728 3.352 10.861 1.00 11.45 C ATOM 115 OG1 THR A 10 -18.612 3.408 11.987 1.00 51.44 O ATOM 116 CG2 THR A 10 -18.526 3.504 9.575 1.00 30.32 C ATOM 0 H THR A 10 -16.520 2.479 12.871 1.00 71.34 H new ATOM 0 HA THR A 10 -17.622 1.213 10.594 1.00 54.04 H new ATOM 0 HB THR A 10 -17.010 4.170 10.922 1.00 11.45 H new ATOM 0 HG1 THR A 10 -19.103 4.256 11.975 1.00 51.44 H new ATOM 0 HG21 THR A 10 -19.068 4.449 9.593 1.00 30.32 H new ATOM 0 HG22 THR A 10 -17.847 3.491 8.722 1.00 30.32 H new ATOM 0 HG23 THR A 10 -19.235 2.681 9.487 1.00 30.32 H new ATOM 124 N CYS A 11 -14.866 3.001 10.103 1.00 1.22 N ATOM 125 CA CYS A 11 -13.728 3.180 9.210 1.00 61.34 C ATOM 126 C CYS A 11 -13.005 1.856 8.978 1.00 74.32 C ATOM 127 O CYS A 11 -12.527 1.582 7.876 1.00 12.55 O ATOM 128 CB CYS A 11 -12.755 4.210 9.788 1.00 73.42 C ATOM 129 SG CYS A 11 -13.472 5.871 10.002 1.00 61.33 S ATOM 0 H CYS A 11 -14.862 3.614 10.918 1.00 1.22 H new ATOM 0 HA CYS A 11 -14.103 3.542 8.253 1.00 61.34 H new ATOM 0 HB2 CYS A 11 -12.396 3.853 10.754 1.00 73.42 H new ATOM 0 HB3 CYS A 11 -11.887 4.282 9.132 1.00 73.42 H new ATOM 134 N ILE A 12 -12.931 1.038 10.023 1.00 43.24 N ATOM 135 CA ILE A 12 -12.268 -0.257 9.933 1.00 73.14 C ATOM 136 C ILE A 12 -12.970 -1.165 8.929 1.00 54.05 C ATOM 137 O ILE A 12 -12.437 -1.439 7.848 1.00 31.32 O ATOM 138 CB ILE A 12 -12.223 -0.962 11.301 1.00 65.30 C ATOM 139 CG1 ILE A 12 -11.186 -0.297 12.208 1.00 45.41 C ATOM 140 CG2 ILE A 12 -11.909 -2.441 11.125 1.00 41.43 C ATOM 141 CD1 ILE A 12 -11.059 -0.953 13.565 1.00 72.12 C ATOM 0 H ILE A 12 -13.322 1.249 10.941 1.00 43.24 H new ATOM 0 HA ILE A 12 -11.249 -0.067 9.597 1.00 73.14 H new ATOM 0 HB ILE A 12 -13.202 -0.872 11.772 1.00 65.30 H new ATOM 0 HG12 ILE A 12 -10.216 -0.317 11.712 1.00 45.41 H new ATOM 0 HG13 ILE A 12 -11.453 0.751 12.344 1.00 45.41 H new ATOM 0 HG21 ILE A 12 -11.881 -2.926 12.101 1.00 41.43 H new ATOM 0 HG22 ILE A 12 -12.680 -2.906 10.511 1.00 41.43 H new ATOM 0 HG23 ILE A 12 -10.941 -2.552 10.637 1.00 41.43 H new ATOM 0 HD11 ILE A 12 -10.306 -0.429 14.154 1.00 72.12 H new ATOM 0 HD12 ILE A 12 -12.018 -0.910 14.081 1.00 72.12 H new ATOM 0 HD13 ILE A 12 -10.761 -1.994 13.439 1.00 72.12 H new HETATM 153 N DBU A 13 -14.163 -1.625 9.289 1.00 50.44 N HETATM 154 CA DBU A 13 -14.838 -2.467 8.456 1.00 15.32 C HETATM 155 CB DBU A 13 -15.335 -3.626 8.916 1.00 2.13 C HETATM 156 CG DBU A 13 -15.137 -3.981 10.361 1.00 43.40 C HETATM 157 C DBU A 13 -15.022 -2.085 6.998 1.00 41.11 C HETATM 158 O DBU A 13 -14.948 -2.927 6.103 1.00 4.25 O HETATM 0 HG3 DBU A 13 -14.071 -4.036 10.579 1.00 43.40 H new HETATM 0 HG2 DBU A 13 -15.597 -3.218 10.989 1.00 43.40 H new HETATM 0 HG1 DBU A 13 -15.599 -4.947 10.565 1.00 43.40 H new HETATM 0 HB DBU A 13 -15.874 -4.299 8.250 1.00 2.13 H new HETATM 0 H DBU A 13 -14.033 -1.874 10.270 1.00 50.44 H new ATOM 164 N ALA A 14 -15.296 -0.805 6.766 1.00 21.33 N ATOM 165 CA ALA A 14 -15.528 -0.306 5.417 1.00 72.03 C ATOM 166 C ALA A 14 -14.269 -0.421 4.564 1.00 1.05 C ATOM 167 O ALA A 14 -14.325 -0.842 3.410 1.00 53.22 O ATOM 168 CB ALA A 14 -16.006 1.138 5.463 1.00 35.41 C ATOM 0 H ALA A 14 -15.363 -0.095 7.495 1.00 21.33 H new ATOM 0 HA ALA A 14 -16.303 -0.920 4.958 1.00 72.03 H new ATOM 0 HB1 ALA A 14 -16.175 1.498 4.448 1.00 35.41 H new ATOM 0 HB2 ALA A 14 -16.936 1.196 6.028 1.00 35.41 H new ATOM 0 HB3 ALA A 14 -15.249 1.757 5.946 1.00 35.41 H new ATOM 174 N GLY A 15 -13.132 -0.043 5.142 1.00 54.11 N ATOM 175 CA GLY A 15 -11.875 -0.111 4.420 1.00 53.41 C ATOM 176 C GLY A 15 -11.410 -1.536 4.199 1.00 64.11 C ATOM 177 O GLY A 15 -11.039 -1.910 3.086 1.00 24.33 O ATOM 0 H GLY A 15 -13.060 0.309 6.097 1.00 54.11 H new ATOM 0 HA2 GLY A 15 -11.986 0.385 3.456 1.00 53.41 H new ATOM 0 HA3 GLY A 15 -11.111 0.435 4.974 1.00 53.41 H new ATOM 181 N VAL A 16 -11.427 -2.334 5.262 1.00 71.33 N ATOM 182 CA VAL A 16 -11.003 -3.727 5.179 1.00 1.20 C ATOM 183 C VAL A 16 -11.680 -4.439 4.013 1.00 24.23 C ATOM 184 O VAL A 16 -11.022 -5.140 3.237 1.00 42.12 O ATOM 185 CB VAL A 16 -11.315 -4.487 6.482 1.00 40.12 C ATOM 186 CG1 VAL A 16 -11.084 -5.979 6.298 1.00 22.01 C ATOM 187 CG2 VAL A 16 -10.474 -3.946 7.628 1.00 0.12 C ATOM 0 H VAL A 16 -11.730 -2.040 6.191 1.00 71.33 H new ATOM 0 HA VAL A 16 -9.925 -3.721 5.020 1.00 1.20 H new ATOM 0 HB VAL A 16 -12.366 -4.334 6.729 1.00 40.12 H new ATOM 0 HG11 VAL A 16 -11.309 -6.500 7.229 1.00 22.01 H new ATOM 0 HG12 VAL A 16 -11.734 -6.353 5.507 1.00 22.01 H new ATOM 0 HG13 VAL A 16 -10.043 -6.155 6.027 1.00 22.01 H new ATOM 0 HG21 VAL A 16 -10.707 -4.494 8.541 1.00 0.12 H new ATOM 0 HG22 VAL A 16 -9.417 -4.067 7.392 1.00 0.12 H new ATOM 0 HG23 VAL A 16 -10.695 -2.889 7.774 1.00 0.12 H new HETATM 197 N DBU A 17 -12.990 -4.257 3.896 1.00 3.33 N HETATM 198 CA DBU A 17 -13.670 -4.887 2.897 1.00 22.12 C HETATM 199 CB DBU A 17 -14.756 -5.626 3.174 1.00 65.53 C HETATM 200 CG DBU A 17 -15.211 -5.748 4.599 1.00 44.44 C HETATM 201 C DBU A 17 -13.186 -4.751 1.464 1.00 1.55 C HETATM 202 O DBU A 17 -13.241 -5.696 0.678 1.00 34.21 O HETATM 0 HG3 DBU A 17 -14.417 -6.195 5.197 1.00 44.44 H new HETATM 0 HG2 DBU A 17 -15.447 -4.759 4.991 1.00 44.44 H new HETATM 0 HG1 DBU A 17 -16.099 -6.378 4.645 1.00 44.44 H new HETATM 0 HB DBU A 17 -15.300 -6.130 2.375 1.00 65.53 H new HETATM 0 H DBU A 17 -13.305 -4.345 4.862 1.00 3.33 H new ATOM 208 N VAL A 18 -12.737 -3.548 1.119 1.00 70.02 N ATOM 209 CA VAL A 18 -12.273 -3.265 -0.234 1.00 63.21 C ATOM 210 C VAL A 18 -10.931 -3.936 -0.506 1.00 41.21 C ATOM 211 O VAL A 18 -10.740 -4.580 -1.539 1.00 43.52 O ATOM 212 CB VAL A 18 -12.135 -1.750 -0.475 1.00 31.10 C ATOM 213 CG1 VAL A 18 -11.339 -1.481 -1.743 1.00 2.03 C ATOM 214 CG2 VAL A 18 -13.507 -1.096 -0.548 1.00 4.00 C ATOM 0 H VAL A 18 -12.685 -2.754 1.758 1.00 70.02 H new ATOM 0 HA VAL A 18 -13.022 -3.667 -0.916 1.00 63.21 H new ATOM 0 HB VAL A 18 -11.593 -1.314 0.364 1.00 31.10 H new ATOM 0 HG11 VAL A 18 -11.252 -0.405 -1.897 1.00 2.03 H new ATOM 0 HG12 VAL A 18 -10.344 -1.915 -1.647 1.00 2.03 H new ATOM 0 HG13 VAL A 18 -11.850 -1.929 -2.595 1.00 2.03 H new ATOM 0 HG21 VAL A 18 -13.391 -0.026 -0.719 1.00 4.00 H new ATOM 0 HG22 VAL A 18 -14.076 -1.535 -1.368 1.00 4.00 H new ATOM 0 HG23 VAL A 18 -14.038 -1.259 0.390 1.00 4.00 H new HETATM 224 N DAL A 19 -10.003 -3.784 0.424 1.00 15.42 N HETATM 225 CA DAL A 19 -8.680 -4.368 0.283 1.00 71.52 C HETATM 226 CB DAL A 19 -7.937 -3.704 -0.872 1.00 22.03 C HETATM 227 C DAL A 19 -8.764 -5.875 0.043 1.00 35.30 C HETATM 228 O DAL A 19 -8.178 -6.401 -0.903 1.00 35.13 O HETATM 0 HB3 DAL A 19 -8.495 -3.853 -1.797 1.00 22.03 H new HETATM 0 HB2 DAL A 19 -7.838 -2.636 -0.675 1.00 22.03 H new HETATM 0 HA DAL A 19 -8.136 -4.199 1.212 1.00 71.52 H new ATOM 233 N ALA A 20 -9.497 -6.563 0.913 1.00 51.11 N ATOM 234 CA ALA A 20 -9.659 -8.007 0.802 1.00 73.12 C ATOM 235 C ALA A 20 -10.361 -8.382 -0.499 1.00 32.31 C ATOM 236 O ALA A 20 -10.551 -9.562 -0.795 1.00 44.13 O ATOM 237 CB ALA A 20 -10.434 -8.545 1.996 1.00 41.30 C ATOM 0 H ALA A 20 -9.988 -6.143 1.702 1.00 51.11 H new ATOM 0 HA ALA A 20 -8.667 -8.459 0.793 1.00 73.12 H new ATOM 0 HB1 ALA A 20 -10.547 -9.625 1.900 1.00 41.30 H new ATOM 0 HB2 ALA A 20 -9.892 -8.318 2.914 1.00 41.30 H new ATOM 0 HB3 ALA A 20 -11.419 -8.078 2.031 1.00 41.30 H new ATOM 243 N SER A 21 -10.746 -7.371 -1.271 1.00 62.23 N ATOM 244 CA SER A 21 -11.431 -7.595 -2.539 1.00 33.33 C ATOM 245 C SER A 21 -10.429 -7.834 -3.664 1.00 22.43 C ATOM 246 O SER A 21 -10.564 -8.780 -4.441 1.00 70.22 O ATOM 247 CB SER A 21 -12.322 -6.399 -2.880 1.00 1.04 C ATOM 248 OG SER A 21 -13.048 -5.963 -1.743 1.00 64.31 O ATOM 0 H SER A 21 -10.595 -6.389 -1.041 1.00 62.23 H new ATOM 0 HA SER A 21 -12.053 -8.484 -2.435 1.00 33.33 H new ATOM 0 HB2 SER A 21 -11.709 -5.581 -3.259 1.00 1.04 H new ATOM 0 HB3 SER A 21 -13.015 -6.673 -3.675 1.00 1.04 H new ATOM 0 HG SER A 21 -12.507 -6.100 -0.937 1.00 64.31 H new ATOM 254 N LEU A 22 -9.423 -6.971 -3.744 1.00 42.33 N ATOM 255 CA LEU A 22 -8.396 -7.086 -4.774 1.00 23.31 C ATOM 256 C LEU A 22 -7.010 -7.216 -4.149 1.00 13.40 C ATOM 257 O LEU A 22 -6.237 -8.105 -4.505 1.00 72.44 O ATOM 258 CB LEU A 22 -8.438 -5.871 -5.702 1.00 65.44 C ATOM 259 CG LEU A 22 -9.828 -5.336 -6.045 1.00 52.01 C ATOM 260 CD1 LEU A 22 -9.745 -4.316 -7.170 1.00 12.44 C ATOM 261 CD2 LEU A 22 -10.760 -6.477 -6.426 1.00 31.23 C ATOM 0 H LEU A 22 -9.296 -6.184 -3.108 1.00 42.33 H new ATOM 0 HA LEU A 22 -8.598 -7.986 -5.355 1.00 23.31 H new ATOM 0 HB2 LEU A 22 -7.865 -5.067 -5.241 1.00 65.44 H new ATOM 0 HB3 LEU A 22 -7.931 -6.131 -6.631 1.00 65.44 H new ATOM 0 HG LEU A 22 -10.233 -4.841 -5.162 1.00 52.01 H new ATOM 0 HD11 LEU A 22 -10.744 -3.946 -7.400 1.00 12.44 H new ATOM 0 HD12 LEU A 22 -9.113 -3.484 -6.861 1.00 12.44 H new ATOM 0 HD13 LEU A 22 -9.319 -4.786 -8.056 1.00 12.44 H new ATOM 0 HD21 LEU A 22 -11.745 -6.077 -6.667 1.00 31.23 H new ATOM 0 HD22 LEU A 22 -10.359 -7.000 -7.294 1.00 31.23 H new ATOM 0 HD23 LEU A 22 -10.845 -7.172 -5.591 1.00 31.23 H new ATOM 273 N CYS A 23 -6.703 -6.323 -3.213 1.00 74.52 N ATOM 274 CA CYS A 23 -5.412 -6.338 -2.536 1.00 53.14 C ATOM 275 C CYS A 23 -4.806 -7.738 -2.552 1.00 22.15 C ATOM 276 O CYS A 23 -5.416 -8.711 -2.107 1.00 41.13 O ATOM 277 CB CYS A 23 -5.564 -5.851 -1.094 1.00 23.42 C ATOM 278 SG CYS A 23 -6.235 -4.164 -0.945 1.00 21.44 S ATOM 0 H CYS A 23 -7.331 -5.580 -2.907 1.00 74.52 H new ATOM 0 HA CYS A 23 -4.741 -5.665 -3.070 1.00 53.14 H new ATOM 0 HB2 CYS A 23 -6.217 -6.539 -0.557 1.00 23.42 H new ATOM 0 HB3 CYS A 23 -4.591 -5.888 -0.605 1.00 23.42 H new ATOM 283 N PRO A 24 -3.575 -7.844 -3.075 1.00 32.14 N ATOM 284 CA PRO A 24 -2.858 -9.120 -3.160 1.00 35.13 C ATOM 285 C PRO A 24 -2.891 -9.892 -1.845 1.00 72.22 C ATOM 286 O PRO A 24 -2.662 -9.324 -0.777 1.00 2.33 O ATOM 287 CB PRO A 24 -1.426 -8.700 -3.498 1.00 22.33 C ATOM 288 CG PRO A 24 -1.568 -7.387 -4.187 1.00 35.21 C ATOM 289 CD PRO A 24 -2.789 -6.726 -3.623 1.00 25.54 C ATOM 0 HA PRO A 24 -3.304 -9.791 -3.894 1.00 35.13 H new ATOM 0 HB2 PRO A 24 -0.817 -8.611 -2.598 1.00 22.33 H new ATOM 0 HB3 PRO A 24 -0.940 -9.434 -4.141 1.00 22.33 H new ATOM 0 HG2 PRO A 24 -0.685 -6.769 -4.025 1.00 35.21 H new ATOM 0 HG3 PRO A 24 -1.667 -7.525 -5.264 1.00 35.21 H new ATOM 0 HD2 PRO A 24 -2.531 -6.002 -2.850 1.00 25.54 H new ATOM 0 HD3 PRO A 24 -3.343 -6.187 -4.392 1.00 25.54 H new HETATM 297 N DBB A 25 -3.175 -11.181 -1.932 1.00 14.15 N HETATM 298 CA DBB A 25 -3.247 -12.032 -0.756 1.00 1.14 C HETATM 299 C DBB A 25 -4.673 -12.128 -0.246 1.00 1.22 C HETATM 300 O DBB A 25 -4.938 -12.814 0.747 1.00 73.23 O HETATM 301 CB DBB A 25 -2.713 -13.446 -1.066 1.00 75.10 C HETATM 302 CG DBB A 25 -1.213 -13.478 -0.775 1.00 72.53 C HETATM 0 HG3 DBB A 25 -0.705 -12.745 -1.402 1.00 72.53 H new HETATM 0 HG2 DBB A 25 -1.041 -13.239 0.275 1.00 72.53 H new HETATM 0 HG1 DBB A 25 -0.822 -14.472 -0.990 1.00 72.53 H new HETATM 0 HB2 DBB A 25 -2.901 -13.701 -2.109 1.00 75.10 H new HETATM 0 HA DBB A 25 -2.624 -11.581 0.016 1.00 1.14 H new HETATM 309 N DBU A 26 -5.584 -11.427 -0.910 1.00 72.05 N HETATM 310 CA DBU A 26 -6.877 -11.424 -0.478 1.00 61.02 C HETATM 311 CB DBU A 26 -7.376 -10.360 0.171 1.00 45.03 C HETATM 312 CG DBU A 26 -6.489 -9.173 0.412 1.00 54.03 C HETATM 313 C DBU A 26 -7.751 -12.639 -0.732 1.00 61.53 C HETATM 314 O DBU A 26 -8.694 -12.916 0.010 1.00 41.25 O HETATM 0 HG3 DBU A 26 -5.628 -9.477 1.007 1.00 54.03 H new HETATM 0 HG2 DBU A 26 -6.147 -8.774 -0.543 1.00 54.03 H new HETATM 0 HG1 DBU A 26 -7.047 -8.404 0.947 1.00 54.03 H new HETATM 0 HB DBU A 26 -8.409 -10.358 0.518 1.00 45.03 H new ATOM 320 N LYS A 27 -7.449 -13.351 -1.813 1.00 34.30 N ATOM 321 CA LYS A 27 -8.225 -14.525 -2.198 1.00 2.42 C ATOM 322 C LYS A 27 -7.428 -15.804 -1.965 1.00 23.05 C ATOM 323 O LYS A 27 -7.885 -16.900 -2.290 1.00 25.31 O ATOM 324 CB LYS A 27 -8.637 -14.429 -3.668 1.00 72.14 C ATOM 325 CG LYS A 27 -7.467 -14.496 -4.634 1.00 4.00 C ATOM 326 CD LYS A 27 -7.897 -15.009 -5.998 1.00 14.21 C ATOM 327 CE LYS A 27 -8.539 -13.909 -6.830 1.00 4.21 C ATOM 328 NZ LYS A 27 -9.982 -13.739 -6.507 1.00 74.31 N ATOM 0 H LYS A 27 -6.672 -13.136 -2.438 1.00 34.30 H new ATOM 0 HA LYS A 27 -9.120 -14.558 -1.577 1.00 2.42 H new ATOM 0 HB2 LYS A 27 -9.332 -15.238 -3.895 1.00 72.14 H new ATOM 0 HB3 LYS A 27 -9.174 -13.494 -3.826 1.00 72.14 H new ATOM 0 HG2 LYS A 27 -7.025 -13.505 -4.740 1.00 4.00 H new ATOM 0 HG3 LYS A 27 -6.695 -15.148 -4.226 1.00 4.00 H new ATOM 0 HD2 LYS A 27 -7.032 -15.409 -6.527 1.00 14.21 H new ATOM 0 HD3 LYS A 27 -8.602 -15.831 -5.873 1.00 14.21 H new ATOM 0 HE2 LYS A 27 -8.015 -12.969 -6.656 1.00 4.21 H new ATOM 0 HE3 LYS A 27 -8.429 -14.144 -7.889 1.00 4.21 H new ATOM 0 HZ1 LYS A 27 -10.490 -13.405 -7.351 1.00 74.31 H new ATOM 0 HZ2 LYS A 27 -10.379 -14.650 -6.202 1.00 74.31 H new ATOM 0 HZ3 LYS A 27 -10.087 -13.042 -5.742 1.00 74.31 H new ATOM 342 N CYS A 28 -6.235 -15.657 -1.398 1.00 23.51 N ATOM 343 CA CYS A 28 -5.374 -16.801 -1.120 1.00 10.23 C ATOM 344 C CYS A 28 -5.725 -17.431 0.225 1.00 62.31 C ATOM 345 O CYS A 28 -4.894 -17.479 1.133 1.00 21.50 O ATOM 346 CB CYS A 28 -3.905 -16.374 -1.127 1.00 40.43 C ATOM 347 SG CYS A 28 -3.575 -14.830 -0.219 1.00 2.43 S ATOM 0 H CYS A 28 -5.842 -14.757 -1.122 1.00 23.51 H new ATOM 0 HA CYS A 28 -5.534 -17.543 -1.902 1.00 10.23 H new ATOM 0 HB2 CYS A 28 -3.303 -17.173 -0.694 1.00 40.43 H new ATOM 0 HB3 CYS A 28 -3.578 -16.253 -2.160 1.00 40.43 H new HETATM 352 N DBB A 29 -6.952 -17.910 0.342 1.00 11.23 N HETATM 353 CA DBB A 29 -7.421 -18.529 1.571 1.00 65.23 C HETATM 354 C DBB A 29 -8.129 -17.515 2.449 1.00 34.22 C HETATM 355 O DBB A 29 -8.876 -17.883 3.356 1.00 0.12 O HETATM 356 CB DBB A 29 -8.373 -19.704 1.266 1.00 33.25 C HETATM 357 CG DBB A 29 -8.223 -20.755 2.367 1.00 45.34 C HETATM 0 HG3 DBB A 29 -7.193 -21.110 2.393 1.00 45.34 H new HETATM 0 HG2 DBB A 29 -8.478 -20.312 3.330 1.00 45.34 H new HETATM 0 HG1 DBB A 29 -8.891 -21.592 2.164 1.00 45.34 H new HETATM 0 HB2 DBB A 29 -8.138 -20.138 0.294 1.00 33.25 H new HETATM 0 HA DBB A 29 -6.549 -18.910 2.103 1.00 65.23 H new ATOM 364 N SER A 30 -7.880 -16.235 2.191 1.00 21.33 N ATOM 365 CA SER A 30 -8.480 -15.166 2.980 1.00 50.42 C ATOM 366 C SER A 30 -9.997 -15.157 2.818 1.00 50.20 C ATOM 367 O SER A 30 -10.731 -14.854 3.759 1.00 41.42 O ATOM 368 CB SER A 30 -7.903 -13.811 2.563 1.00 34.12 C ATOM 369 OG SER A 30 -7.293 -13.157 3.662 1.00 11.20 O ATOM 0 H SER A 30 -7.267 -15.913 1.442 1.00 21.33 H new ATOM 0 HA SER A 30 -8.245 -15.346 4.029 1.00 50.42 H new ATOM 0 HB2 SER A 30 -7.171 -13.953 1.768 1.00 34.12 H new ATOM 0 HB3 SER A 30 -8.697 -13.184 2.157 1.00 34.12 H new ATOM 0 HG SER A 30 -6.931 -12.295 3.370 1.00 11.20 H new ATOM 375 N ARG A 31 -10.460 -15.491 1.618 1.00 63.51 N ATOM 376 CA ARG A 31 -11.889 -15.521 1.331 1.00 22.20 C ATOM 377 C ARG A 31 -12.273 -16.813 0.615 1.00 42.31 C ATOM 378 O ARG A 31 -13.283 -17.438 0.939 1.00 61.13 O ATOM 379 CB ARG A 31 -12.284 -14.315 0.477 1.00 34.03 C ATOM 380 CG ARG A 31 -13.256 -13.372 1.168 1.00 23.04 C ATOM 381 CD ARG A 31 -14.669 -13.934 1.175 1.00 64.21 C ATOM 382 NE ARG A 31 -15.222 -14.038 -0.172 1.00 75.44 N ATOM 383 CZ ARG A 31 -16.453 -14.467 -0.430 1.00 13.51 C ATOM 384 NH1 ARG A 31 -17.254 -14.828 0.563 1.00 54.11 N ATOM 385 NH2 ARG A 31 -16.885 -14.533 -1.683 1.00 33.33 N ATOM 0 H ARG A 31 -9.866 -15.745 0.829 1.00 63.51 H new ATOM 0 HA ARG A 31 -12.426 -15.478 2.279 1.00 22.20 H new ATOM 0 HB2 ARG A 31 -11.385 -13.762 0.206 1.00 34.03 H new ATOM 0 HB3 ARG A 31 -12.732 -14.669 -0.451 1.00 34.03 H new ATOM 0 HG2 ARG A 31 -12.928 -13.197 2.193 1.00 23.04 H new ATOM 0 HG3 ARG A 31 -13.250 -12.407 0.662 1.00 23.04 H new ATOM 0 HD2 ARG A 31 -14.665 -14.919 1.643 1.00 64.21 H new ATOM 0 HD3 ARG A 31 -15.310 -13.295 1.782 1.00 64.21 H new ATOM 0 HE ARG A 31 -14.631 -13.767 -0.958 1.00 75.44 H new ATOM 0 HH11 ARG A 31 -16.926 -14.777 1.527 1.00 54.11 H new ATOM 0 HH12 ARG A 31 -18.198 -15.157 0.363 1.00 54.11 H new ATOM 0 HH21 ARG A 31 -16.272 -14.254 -2.449 1.00 33.33 H new ATOM 0 HH22 ARG A 31 -17.830 -14.862 -1.880 1.00 33.33 H new ATOM 399 N CYS A 32 -11.461 -17.206 -0.360 1.00 64.43 N ATOM 400 CA CYS A 32 -11.714 -18.422 -1.124 1.00 35.23 C ATOM 401 C CYS A 32 -13.213 -18.653 -1.297 1.00 40.52 C ATOM 402 O CYS A 32 -13.884 -17.918 -2.023 1.00 25.11 O ATOM 403 CB CYS A 32 -11.079 -19.628 -0.428 1.00 52.14 C ATOM 404 SG CYS A 32 -10.110 -19.205 1.055 1.00 65.23 S ATOM 0 H CYS A 32 -10.621 -16.700 -0.640 1.00 64.43 H new ATOM 0 HA CYS A 32 -11.266 -18.302 -2.110 1.00 35.23 H new ATOM 0 HB2 CYS A 32 -11.866 -20.328 -0.147 1.00 52.14 H new ATOM 0 HB3 CYS A 32 -10.432 -20.144 -1.137 1.00 52.14 H new TER 409 CYS A 32