USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, 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 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 180:sc= -0.53 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -1.21 (180deg=-2.77!) USER MOD Single : A 30 SER OG : rot -102:sc= 0.867 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -14.515 9.980 21.397 1.00 23.22 C HETATM 2 C3 2KT A 1 -14.025 8.821 21.681 1.00 13.24 C HETATM 3 C2 2KT A 1 -14.399 8.359 22.807 1.00 44.13 C HETATM 4 O3 2KT A 1 -14.313 9.031 23.838 1.00 75.14 O HETATM 5 C1 2KT A 1 -14.896 7.118 22.889 1.00 15.14 C HETATM 6 O1 2KT A 1 -14.170 6.237 23.361 1.00 2.12 O HETATM 0 H43 2KT A 1 -15.603 9.919 21.372 1.00 23.22 H new HETATM 0 H42 2KT A 1 -14.209 10.700 22.156 1.00 23.22 H new HETATM 0 H41 2KT A 1 -14.147 10.302 20.423 1.00 23.22 H new HETATM 0 H32 2KT A 1 -14.310 8.117 20.899 1.00 13.24 H new HETATM 0 H31 2KT A 1 -12.937 8.886 21.671 1.00 13.24 H new HETATM 12 N DBU A 2 -16.134 6.890 22.465 1.00 10.43 N HETATM 13 CA DBU A 2 -16.662 5.638 22.573 1.00 12.45 C HETATM 14 CB DBU A 2 -17.440 5.315 23.619 1.00 5.20 C HETATM 15 CG DBU A 2 -17.720 6.353 24.666 1.00 30.13 C HETATM 16 C DBU A 2 -16.360 4.606 21.501 1.00 1.54 C HETATM 17 O DBU A 2 -15.212 4.235 21.258 1.00 44.02 O HETATM 0 HG3 DBU A 2 -16.782 6.680 25.114 1.00 30.13 H new HETATM 0 HG2 DBU A 2 -18.220 7.206 24.208 1.00 30.13 H new HETATM 0 HG1 DBU A 2 -18.362 5.928 25.437 1.00 30.13 H new HETATM 0 HB DBU A 2 -17.862 4.314 23.706 1.00 5.20 H new ATOM 23 N PRO A 3 -17.425 4.102 20.861 1.00 12.22 N ATOM 24 CA PRO A 3 -17.311 3.073 19.824 1.00 71.04 C ATOM 25 C PRO A 3 -16.673 3.606 18.546 1.00 43.44 C ATOM 26 O PRO A 3 -17.262 3.531 17.468 1.00 61.41 O ATOM 27 CB PRO A 3 -18.764 2.666 19.566 1.00 11.30 C ATOM 28 CG PRO A 3 -19.567 3.858 19.961 1.00 24.43 C ATOM 29 CD PRO A 3 -18.823 4.498 21.101 1.00 51.35 C ATOM 0 HA PRO A 3 -16.672 2.248 20.138 1.00 71.04 H new ATOM 0 HB2 PRO A 3 -18.924 2.411 18.518 1.00 11.30 H new ATOM 0 HB3 PRO A 3 -19.040 1.790 20.153 1.00 11.30 H new ATOM 0 HG2 PRO A 3 -19.674 4.551 19.126 1.00 24.43 H new ATOM 0 HG3 PRO A 3 -20.573 3.568 20.265 1.00 24.43 H new ATOM 0 HD2 PRO A 3 -18.940 5.582 21.099 1.00 51.35 H new ATOM 0 HD3 PRO A 3 -19.182 4.141 22.066 1.00 51.35 H new ATOM 37 N ALA A 4 -15.465 4.146 18.674 1.00 63.45 N ATOM 38 CA ALA A 4 -14.746 4.689 17.528 1.00 3.21 C ATOM 39 C ALA A 4 -15.158 6.132 17.255 1.00 31.23 C ATOM 40 O ALA A 4 -14.342 7.052 17.375 1.00 71.11 O ATOM 41 CB ALA A 4 -14.986 3.828 16.297 1.00 24.10 C ATOM 0 H ALA A 4 -14.964 4.219 19.560 1.00 63.45 H new ATOM 0 HA ALA A 4 -13.681 4.680 17.762 1.00 3.21 H new ATOM 0 HB1 ALA A 4 -14.443 4.246 15.449 1.00 24.10 H new ATOM 0 HB2 ALA A 4 -14.635 2.814 16.488 1.00 24.10 H new ATOM 0 HB3 ALA A 4 -16.052 3.807 16.070 1.00 24.10 H new HETATM 47 N DBU A 5 -16.420 6.322 16.890 1.00 75.10 N HETATM 48 CA DBU A 5 -16.853 7.581 16.597 1.00 34.12 C HETATM 49 CB DBU A 5 -17.213 8.423 17.579 1.00 63.10 C HETATM 50 CG DBU A 5 -17.129 7.959 19.004 1.00 71.44 C HETATM 51 C DBU A 5 -16.931 8.024 15.147 1.00 15.10 C HETATM 52 O DBU A 5 -17.975 7.898 14.498 1.00 73.00 O HETATM 0 HG3 DBU A 5 -17.771 7.089 19.142 1.00 71.44 H new HETATM 0 HG2 DBU A 5 -16.099 7.691 19.239 1.00 71.44 H new HETATM 0 HG1 DBU A 5 -17.456 8.760 19.667 1.00 71.44 H new HETATM 0 HB DBU A 5 -17.561 9.429 17.345 1.00 63.10 H new HETATM 58 N DBU A 6 -15.829 8.574 14.652 1.00 50.41 N HETATM 59 CA DBU A 6 -15.833 9.059 13.378 1.00 53.30 C HETATM 60 CB DBU A 6 -15.840 10.383 13.153 1.00 20.40 C HETATM 61 CG DBU A 6 -15.841 11.321 14.325 1.00 70.54 C HETATM 62 C DBU A 6 -15.835 8.088 12.211 1.00 54.24 C HETATM 63 O DBU A 6 -15.208 8.324 11.177 1.00 61.23 O HETATM 0 HG3 DBU A 6 -16.728 11.143 14.933 1.00 70.54 H new HETATM 0 HG2 DBU A 6 -14.949 11.152 14.927 1.00 70.54 H new HETATM 0 HG1 DBU A 6 -15.847 12.351 13.967 1.00 70.54 H new HETATM 0 HB DBU A 6 -15.845 10.771 12.134 1.00 20.40 H new HETATM 69 N DAL A 7 -16.522 6.973 12.393 1.00 60.24 N HETATM 70 CA DAL A 7 -16.576 5.937 11.374 1.00 50.22 C HETATM 71 CB DAL A 7 -17.698 6.237 10.384 1.00 5.21 C HETATM 72 C DAL A 7 -16.793 4.559 11.997 1.00 11.12 C HETATM 73 O DAL A 7 -15.910 3.698 11.925 1.00 75.02 O HETATM 0 HB3 DAL A 7 -18.651 6.270 10.913 1.00 5.21 H new HETATM 0 HB2 DAL A 7 -17.515 7.200 9.907 1.00 5.21 H new HETATM 0 HA DAL A 7 -15.620 5.929 10.851 1.00 50.22 H new HETATM 78 N DHA A 8 -17.963 4.372 12.604 1.00 22.32 N HETATM 79 CA DHA A 8 -18.270 3.177 13.202 1.00 65.43 C HETATM 80 CB DHA A 8 -18.651 3.148 14.484 1.00 23.41 C HETATM 81 C DHA A 8 -18.149 1.972 12.474 1.00 33.03 C HETATM 82 O DHA A 8 -17.362 1.867 11.534 1.00 41.20 O HETATM 0 HB2 DHA A 8 -18.895 2.198 14.959 1.00 23.41 H new HETATM 0 HB1 DHA A 8 -18.718 4.075 15.054 1.00 23.41 H new ATOM 86 N TRP A 9 -19.000 1.011 12.816 1.00 2.14 N ATOM 87 CA TRP A 9 -19.058 -0.252 12.089 1.00 12.03 C ATOM 88 C TRP A 9 -19.276 -0.013 10.599 1.00 2.23 C ATOM 89 O TRP A 9 -18.752 -0.745 9.759 1.00 21.11 O ATOM 90 CB TRP A 9 -20.178 -1.133 12.646 1.00 62.12 C ATOM 91 CG TRP A 9 -20.013 -1.454 14.101 1.00 74.35 C ATOM 92 CD1 TRP A 9 -20.834 -1.071 15.122 1.00 13.24 C ATOM 93 CD2 TRP A 9 -18.962 -2.223 14.695 1.00 71.42 C ATOM 94 NE1 TRP A 9 -20.357 -1.555 16.316 1.00 25.12 N ATOM 95 CE2 TRP A 9 -19.210 -2.266 16.081 1.00 64.21 C ATOM 96 CE3 TRP A 9 -17.837 -2.882 14.191 1.00 51.30 C ATOM 97 CZ2 TRP A 9 -18.372 -2.940 16.966 1.00 72.02 C ATOM 98 CZ3 TRP A 9 -17.007 -3.550 15.071 1.00 42.24 C ATOM 99 CH2 TRP A 9 -17.278 -3.576 16.445 1.00 1.31 C ATOM 0 H TRP A 9 -19.659 1.082 13.591 1.00 2.14 H new ATOM 0 HA TRP A 9 -18.104 -0.763 12.220 1.00 12.03 H new ATOM 0 HB2 TRP A 9 -21.134 -0.630 12.498 1.00 62.12 H new ATOM 0 HB3 TRP A 9 -20.216 -2.063 12.078 1.00 62.12 H new ATOM 0 HD1 TRP A 9 -21.727 -0.475 15.008 1.00 13.24 H new ATOM 0 HE1 TRP A 9 -20.787 -1.409 17.229 1.00 25.12 H new ATOM 0 HE3 TRP A 9 -17.620 -2.869 13.133 1.00 51.30 H new ATOM 0 HZ2 TRP A 9 -18.578 -2.960 18.026 1.00 72.02 H new ATOM 0 HZ3 TRP A 9 -16.134 -4.061 14.693 1.00 42.24 H new ATOM 0 HH2 TRP A 9 -16.610 -4.108 17.106 1.00 1.31 H new ATOM 110 N THR A 10 -20.052 1.017 10.277 1.00 50.24 N ATOM 111 CA THR A 10 -20.339 1.352 8.888 1.00 53.04 C ATOM 112 C THR A 10 -19.054 1.565 8.096 1.00 10.11 C ATOM 113 O THR A 10 -18.753 0.815 7.167 1.00 55.22 O ATOM 114 CB THR A 10 -21.209 2.619 8.783 1.00 1.24 C ATOM 115 OG1 THR A 10 -22.574 2.302 9.078 1.00 1.32 O ATOM 116 CG2 THR A 10 -21.113 3.228 7.393 1.00 54.33 C ATOM 0 H THR A 10 -20.493 1.634 10.959 1.00 50.24 H new ATOM 0 HA THR A 10 -20.886 0.509 8.467 1.00 53.04 H new ATOM 0 HB THR A 10 -20.841 3.346 9.507 1.00 1.24 H new ATOM 0 HG1 THR A 10 -23.120 3.113 9.011 1.00 1.32 H new ATOM 0 HG21 THR A 10 -21.736 4.121 7.343 1.00 54.33 H new ATOM 0 HG22 THR A 10 -20.077 3.496 7.184 1.00 54.33 H new ATOM 0 HG23 THR A 10 -21.457 2.504 6.654 1.00 54.33 H new ATOM 124 N CYS A 11 -18.298 2.592 8.470 1.00 23.42 N ATOM 125 CA CYS A 11 -17.044 2.904 7.796 1.00 65.23 C ATOM 126 C CYS A 11 -16.119 1.690 7.777 1.00 71.22 C ATOM 127 O CYS A 11 -15.399 1.460 6.805 1.00 40.43 O ATOM 128 CB CYS A 11 -16.347 4.078 8.486 1.00 13.14 C ATOM 129 SG CYS A 11 -17.416 5.532 8.739 1.00 64.14 S ATOM 0 H CYS A 11 -18.533 3.222 9.237 1.00 23.42 H new ATOM 0 HA CYS A 11 -17.274 3.180 6.767 1.00 65.23 H new ATOM 0 HB2 CYS A 11 -15.969 3.745 9.453 1.00 13.14 H new ATOM 0 HB3 CYS A 11 -15.483 4.374 7.891 1.00 13.14 H new ATOM 134 N ILE A 12 -16.145 0.916 8.857 1.00 55.41 N ATOM 135 CA ILE A 12 -15.311 -0.274 8.964 1.00 74.32 C ATOM 136 C ILE A 12 -15.672 -1.296 7.891 1.00 33.32 C ATOM 137 O ILE A 12 -14.884 -1.552 6.975 1.00 42.32 O ATOM 138 CB ILE A 12 -15.445 -0.932 10.350 1.00 62.52 C ATOM 139 CG1 ILE A 12 -14.821 -0.040 11.425 1.00 43.05 C ATOM 140 CG2 ILE A 12 -14.791 -2.306 10.349 1.00 62.11 C ATOM 141 CD1 ILE A 12 -14.824 -0.662 12.803 1.00 13.14 C ATOM 0 H ILE A 12 -16.735 1.092 9.670 1.00 55.41 H new ATOM 0 HA ILE A 12 -14.280 0.049 8.822 1.00 74.32 H new ATOM 0 HB ILE A 12 -16.504 -1.055 10.577 1.00 62.52 H new ATOM 0 HG12 ILE A 12 -13.794 0.192 11.142 1.00 43.05 H new ATOM 0 HG13 ILE A 12 -15.363 0.905 11.461 1.00 43.05 H new ATOM 0 HG21 ILE A 12 -14.894 -2.759 11.335 1.00 62.11 H new ATOM 0 HG22 ILE A 12 -15.276 -2.940 9.607 1.00 62.11 H new ATOM 0 HG23 ILE A 12 -13.734 -2.205 10.104 1.00 62.11 H new ATOM 0 HD11 ILE A 12 -14.367 0.026 13.514 1.00 13.14 H new ATOM 0 HD12 ILE A 12 -15.850 -0.868 13.107 1.00 13.14 H new ATOM 0 HD13 ILE A 12 -14.257 -1.593 12.783 1.00 13.14 H new HETATM 153 N DBU A 13 -16.862 -1.874 8.009 1.00 31.03 N HETATM 154 CA DBU A 13 -17.243 -2.821 7.105 1.00 4.33 C HETATM 155 CB DBU A 13 -17.670 -4.024 7.519 1.00 65.44 C HETATM 156 CG DBU A 13 -17.723 -4.312 8.990 1.00 34.15 C HETATM 157 C DBU A 13 -17.175 -2.505 5.622 1.00 52.44 C HETATM 158 O DBU A 13 -16.814 -3.351 4.804 1.00 12.14 O HETATM 0 HG3 DBU A 13 -16.724 -4.216 9.416 1.00 34.15 H new HETATM 0 HG2 DBU A 13 -18.394 -3.603 9.476 1.00 34.15 H new HETATM 0 HG1 DBU A 13 -18.090 -5.326 9.149 1.00 34.15 H new HETATM 0 HB DBU A 13 -17.974 -4.781 6.796 1.00 65.44 H new HETATM 0 H DBU A 13 -16.900 -2.078 9.008 1.00 31.03 H new ATOM 164 N ALA A 14 -17.559 -1.281 5.274 1.00 10.42 N ATOM 165 CA ALA A 14 -17.576 -0.852 3.881 1.00 32.01 C ATOM 166 C ALA A 14 -16.166 -0.810 3.302 1.00 10.44 C ATOM 167 O ALA A 14 -15.933 -1.247 2.176 1.00 32.14 O ATOM 168 CB ALA A 14 -18.241 0.511 3.756 1.00 32.23 C ATOM 0 H ALA A 14 -17.863 -0.569 5.938 1.00 10.42 H new ATOM 0 HA ALA A 14 -18.153 -1.579 3.310 1.00 32.01 H new ATOM 0 HB1 ALA A 14 -18.247 0.819 2.710 1.00 32.23 H new ATOM 0 HB2 ALA A 14 -19.266 0.451 4.122 1.00 32.23 H new ATOM 0 HB3 ALA A 14 -17.687 1.241 4.346 1.00 32.23 H new ATOM 174 N GLY A 15 -15.227 -0.279 4.080 1.00 15.35 N ATOM 175 CA GLY A 15 -13.852 -0.188 3.627 1.00 21.21 C ATOM 176 C GLY A 15 -13.167 -1.540 3.580 1.00 2.41 C ATOM 177 O GLY A 15 -12.523 -1.884 2.589 1.00 53.54 O ATOM 0 H GLY A 15 -15.395 0.090 5.016 1.00 15.35 H new ATOM 0 HA2 GLY A 15 -13.829 0.263 2.635 1.00 21.21 H new ATOM 0 HA3 GLY A 15 -13.297 0.474 4.291 1.00 21.21 H new ATOM 181 N VAL A 16 -13.303 -2.308 4.656 1.00 73.30 N ATOM 182 CA VAL A 16 -12.692 -3.630 4.734 1.00 0.30 C ATOM 183 C VAL A 16 -13.019 -4.460 3.498 1.00 20.42 C ATOM 184 O VAL A 16 -12.134 -5.093 2.913 1.00 25.32 O ATOM 185 CB VAL A 16 -13.159 -4.391 5.989 1.00 42.10 C ATOM 186 CG1 VAL A 16 -12.703 -5.841 5.934 1.00 33.13 C ATOM 187 CG2 VAL A 16 -12.644 -3.709 7.248 1.00 40.15 C ATOM 0 H VAL A 16 -13.831 -2.038 5.486 1.00 73.30 H new ATOM 0 HA VAL A 16 -11.614 -3.478 4.791 1.00 0.30 H new ATOM 0 HB VAL A 16 -14.249 -4.378 6.016 1.00 42.10 H new ATOM 0 HG11 VAL A 16 -13.042 -6.363 6.829 1.00 33.13 H new ATOM 0 HG12 VAL A 16 -13.125 -6.322 5.051 1.00 33.13 H new ATOM 0 HG13 VAL A 16 -11.615 -5.879 5.882 1.00 33.13 H new ATOM 0 HG21 VAL A 16 -12.983 -4.260 8.125 1.00 40.15 H new ATOM 0 HG22 VAL A 16 -11.554 -3.689 7.231 1.00 40.15 H new ATOM 0 HG23 VAL A 16 -13.025 -2.689 7.291 1.00 40.15 H new HETATM 197 N DBU A 17 -14.288 -4.454 3.107 1.00 20.01 N HETATM 198 CA DBU A 17 -14.663 -5.199 2.029 1.00 41.43 C HETATM 199 CB DBU A 17 -15.676 -6.075 2.125 1.00 44.52 C HETATM 200 CG DBU A 17 -16.390 -6.221 3.436 1.00 0.25 C HETATM 201 C DBU A 17 -13.921 -5.033 0.714 1.00 30.32 C HETATM 202 O DBU A 17 -13.702 -5.996 -0.021 1.00 43.25 O HETATM 0 HG3 DBU A 17 -15.682 -6.537 4.202 1.00 0.25 H new HETATM 0 HG2 DBU A 17 -16.829 -5.264 3.720 1.00 0.25 H new HETATM 0 HG1 DBU A 17 -17.178 -6.968 3.340 1.00 0.25 H new HETATM 0 HB DBU A 17 -15.975 -6.671 1.263 1.00 44.52 H new HETATM 0 H DBU A 17 -14.778 -4.560 3.995 1.00 20.01 H new ATOM 208 N VAL A 18 -13.562 -3.791 0.406 1.00 24.13 N ATOM 209 CA VAL A 18 -12.873 -3.481 -0.841 1.00 24.52 C ATOM 210 C VAL A 18 -11.434 -3.984 -0.813 1.00 44.00 C ATOM 211 O VAL A 18 -10.945 -4.568 -1.782 1.00 34.42 O ATOM 212 CB VAL A 18 -12.871 -1.967 -1.120 1.00 5.33 C ATOM 213 CG1 VAL A 18 -11.862 -1.625 -2.206 1.00 74.02 C ATOM 214 CG2 VAL A 18 -14.264 -1.495 -1.506 1.00 50.34 C ATOM 0 H VAL A 18 -13.737 -2.983 1.003 1.00 24.13 H new ATOM 0 HA VAL A 18 -13.417 -3.988 -1.638 1.00 24.52 H new ATOM 0 HB VAL A 18 -12.576 -1.447 -0.208 1.00 5.33 H new ATOM 0 HG11 VAL A 18 -11.875 -0.551 -2.389 1.00 74.02 H new ATOM 0 HG12 VAL A 18 -10.865 -1.926 -1.884 1.00 74.02 H new ATOM 0 HG13 VAL A 18 -12.122 -2.153 -3.124 1.00 74.02 H new ATOM 0 HG21 VAL A 18 -14.244 -0.423 -1.700 1.00 50.34 H new ATOM 0 HG22 VAL A 18 -14.590 -2.020 -2.404 1.00 50.34 H new ATOM 0 HG23 VAL A 18 -14.958 -1.704 -0.692 1.00 50.34 H new HETATM 224 N DAL A 19 -10.757 -3.755 0.300 1.00 32.20 N HETATM 225 CA DAL A 19 -9.375 -4.179 0.451 1.00 2.25 C HETATM 226 CB DAL A 19 -8.495 -3.464 -0.569 1.00 53.33 C HETATM 227 C DAL A 19 -9.238 -5.691 0.281 1.00 72.23 C HETATM 228 O DAL A 19 -8.429 -6.170 -0.513 1.00 42.43 O HETATM 0 HB3 DAL A 19 -8.836 -3.705 -1.576 1.00 53.33 H new HETATM 0 HB2 DAL A 19 -8.558 -2.387 -0.413 1.00 53.33 H new HETATM 0 HA DAL A 19 -9.051 -3.918 1.458 1.00 2.25 H new ATOM 233 N ALA A 20 -10.036 -6.437 1.038 1.00 52.21 N ATOM 234 CA ALA A 20 -10.007 -7.893 0.976 1.00 41.21 C ATOM 235 C ALA A 20 -10.442 -8.393 -0.397 1.00 54.33 C ATOM 236 O ALA A 20 -10.447 -9.596 -0.658 1.00 3.32 O ATOM 237 CB ALA A 20 -10.894 -8.485 2.061 1.00 23.21 C ATOM 0 H ALA A 20 -10.711 -6.057 1.702 1.00 52.21 H new ATOM 0 HA ALA A 20 -8.980 -8.219 1.143 1.00 41.21 H new ATOM 0 HB1 ALA A 20 -10.863 -9.573 2.003 1.00 23.21 H new ATOM 0 HB2 ALA A 20 -10.536 -8.163 3.039 1.00 23.21 H new ATOM 0 HB3 ALA A 20 -11.919 -8.143 1.919 1.00 23.21 H new ATOM 243 N SER A 21 -10.809 -7.461 -1.272 1.00 61.51 N ATOM 244 CA SER A 21 -11.251 -7.808 -2.618 1.00 22.53 C ATOM 245 C SER A 21 -10.060 -7.948 -3.561 1.00 51.25 C ATOM 246 O SER A 21 -9.961 -8.916 -4.317 1.00 12.05 O ATOM 247 CB SER A 21 -12.216 -6.748 -3.150 1.00 13.43 C ATOM 248 OG SER A 21 -13.441 -7.332 -3.558 1.00 51.30 O ATOM 0 H SER A 21 -10.809 -6.461 -1.073 1.00 61.51 H new ATOM 0 HA SER A 21 -11.768 -8.766 -2.569 1.00 22.53 H new ATOM 0 HB2 SER A 21 -12.404 -6.003 -2.377 1.00 13.43 H new ATOM 0 HB3 SER A 21 -11.760 -6.226 -3.992 1.00 13.43 H new ATOM 0 HG SER A 21 -14.041 -6.633 -3.892 1.00 51.30 H new ATOM 254 N LEU A 22 -9.158 -6.974 -3.513 1.00 50.10 N ATOM 255 CA LEU A 22 -7.973 -6.986 -4.363 1.00 65.11 C ATOM 256 C LEU A 22 -6.700 -6.954 -3.523 1.00 63.41 C ATOM 257 O LEU A 22 -5.784 -7.750 -3.734 1.00 21.01 O ATOM 258 CB LEU A 22 -7.995 -5.793 -5.321 1.00 31.44 C ATOM 259 CG LEU A 22 -9.366 -5.404 -5.876 1.00 3.04 C ATOM 260 CD1 LEU A 22 -9.235 -4.252 -6.860 1.00 15.35 C ATOM 261 CD2 LEU A 22 -10.032 -6.601 -6.538 1.00 54.31 C ATOM 0 H LEU A 22 -9.225 -6.166 -2.894 1.00 50.10 H new ATOM 0 HA LEU A 22 -7.982 -7.909 -4.942 1.00 65.11 H new ATOM 0 HB2 LEU A 22 -7.576 -4.930 -4.804 1.00 31.44 H new ATOM 0 HB3 LEU A 22 -7.335 -6.014 -6.160 1.00 31.44 H new ATOM 0 HG LEU A 22 -9.994 -5.077 -5.047 1.00 3.04 H new ATOM 0 HD11 LEU A 22 -10.220 -3.988 -7.245 1.00 15.35 H new ATOM 0 HD12 LEU A 22 -8.800 -3.390 -6.355 1.00 15.35 H new ATOM 0 HD13 LEU A 22 -8.591 -4.551 -7.687 1.00 15.35 H new ATOM 0 HD21 LEU A 22 -11.006 -6.306 -6.927 1.00 54.31 H new ATOM 0 HD22 LEU A 22 -9.407 -6.958 -7.357 1.00 54.31 H new ATOM 0 HD23 LEU A 22 -10.160 -7.398 -5.805 1.00 54.31 H new ATOM 273 N CYS A 23 -6.650 -6.031 -2.569 1.00 22.34 N ATOM 274 CA CYS A 23 -5.491 -5.896 -1.695 1.00 22.14 C ATOM 275 C CYS A 23 -4.758 -7.227 -1.553 1.00 71.21 C ATOM 276 O CYS A 23 -5.332 -8.240 -1.153 1.00 24.51 O ATOM 277 CB CYS A 23 -5.921 -5.389 -0.317 1.00 33.33 C ATOM 278 SG CYS A 23 -6.785 -3.786 -0.351 1.00 11.23 S ATOM 0 H CYS A 23 -7.399 -5.365 -2.381 1.00 22.34 H new ATOM 0 HA CYS A 23 -4.811 -5.173 -2.145 1.00 22.14 H new ATOM 0 HB2 CYS A 23 -6.573 -6.131 0.144 1.00 33.33 H new ATOM 0 HB3 CYS A 23 -5.039 -5.301 0.317 1.00 33.33 H new ATOM 283 N PRO A 24 -3.460 -7.226 -1.889 1.00 25.21 N ATOM 284 CA PRO A 24 -2.620 -8.425 -1.807 1.00 62.00 C ATOM 285 C PRO A 24 -2.772 -9.149 -0.474 1.00 30.51 C ATOM 286 O PRO A 24 -2.768 -8.522 0.586 1.00 13.11 O ATOM 287 CB PRO A 24 -1.200 -7.874 -1.957 1.00 64.23 C ATOM 288 CG PRO A 24 -1.364 -6.608 -2.724 1.00 43.33 C ATOM 289 CD PRO A 24 -2.711 -6.055 -2.374 1.00 2.41 C ATOM 0 HA PRO A 24 -2.888 -9.163 -2.563 1.00 62.00 H new ATOM 0 HB2 PRO A 24 -0.742 -7.691 -0.985 1.00 64.23 H new ATOM 0 HB3 PRO A 24 -0.556 -8.577 -2.486 1.00 64.23 H new ATOM 0 HG2 PRO A 24 -0.577 -5.898 -2.469 1.00 43.33 H new ATOM 0 HG3 PRO A 24 -1.290 -6.794 -3.795 1.00 43.33 H new ATOM 0 HD2 PRO A 24 -2.639 -5.282 -1.609 1.00 2.41 H new ATOM 0 HD3 PRO A 24 -3.194 -5.602 -3.240 1.00 2.41 H new HETATM 297 N DBB A 25 -2.904 -10.464 -0.535 1.00 13.10 N HETATM 298 CA DBB A 25 -3.065 -11.276 0.660 1.00 53.34 C HETATM 299 C DBB A 25 -4.535 -11.506 0.961 1.00 44.42 C HETATM 300 O DBB A 25 -4.875 -12.188 1.933 1.00 73.11 O HETATM 301 CB DBB A 25 -2.352 -12.635 0.502 1.00 41.20 C HETATM 302 CG DBB A 25 -0.917 -12.497 1.011 1.00 51.22 C HETATM 0 HG3 DBB A 25 -0.396 -11.736 0.430 1.00 51.22 H new HETATM 0 HG2 DBB A 25 -0.930 -12.206 2.061 1.00 51.22 H new HETATM 0 HG1 DBB A 25 -0.400 -13.451 0.905 1.00 51.22 H new HETATM 0 HB2 DBB A 25 -2.354 -12.944 -0.543 1.00 41.20 H new HETATM 0 HA DBB A 25 -2.613 -10.734 1.491 1.00 53.34 H new HETATM 309 N DBU A 26 -5.402 -10.922 0.142 1.00 61.54 N HETATM 310 CA DBU A 26 -6.738 -11.042 0.381 1.00 34.34 C HETATM 311 CB DBU A 26 -7.434 -10.012 0.888 1.00 33.53 C HETATM 312 CG DBU A 26 -6.720 -8.727 1.186 1.00 42.33 C HETATM 313 C DBU A 26 -7.436 -12.356 0.074 1.00 12.44 C HETATM 314 O DBU A 26 -8.416 -12.726 0.722 1.00 63.13 O HETATM 0 HG3 DBU A 26 -5.932 -8.910 1.917 1.00 42.33 H new HETATM 0 HG2 DBU A 26 -6.280 -8.334 0.269 1.00 42.33 H new HETATM 0 HG1 DBU A 26 -7.428 -8.002 1.589 1.00 42.33 H new HETATM 0 HB DBU A 26 -8.503 -10.108 1.080 1.00 33.53 H new ATOM 320 N LYS A 27 -6.941 -13.047 -0.947 1.00 35.03 N ATOM 321 CA LYS A 27 -7.533 -14.309 -1.374 1.00 64.44 C ATOM 322 C LYS A 27 -6.668 -15.489 -0.942 1.00 33.35 C ATOM 323 O LYS A 27 -6.978 -16.642 -1.243 1.00 20.42 O ATOM 324 CB LYS A 27 -7.710 -14.324 -2.894 1.00 40.04 C ATOM 325 CG LYS A 27 -6.418 -14.566 -3.655 1.00 42.23 C ATOM 326 CD LYS A 27 -6.679 -14.827 -5.129 1.00 71.11 C ATOM 327 CE LYS A 27 -6.990 -16.293 -5.389 1.00 21.22 C ATOM 328 NZ LYS A 27 -8.350 -16.665 -4.909 1.00 63.21 N ATOM 0 H LYS A 27 -6.131 -12.754 -1.494 1.00 35.03 H new ATOM 0 HA LYS A 27 -8.510 -14.403 -0.899 1.00 64.44 H new ATOM 0 HB2 LYS A 27 -8.429 -15.099 -3.160 1.00 40.04 H new ATOM 0 HB3 LYS A 27 -8.136 -13.372 -3.211 1.00 40.04 H new ATOM 0 HG2 LYS A 27 -5.764 -13.700 -3.548 1.00 42.23 H new ATOM 0 HG3 LYS A 27 -5.893 -15.417 -3.221 1.00 42.23 H new ATOM 0 HD2 LYS A 27 -7.513 -14.212 -5.466 1.00 71.11 H new ATOM 0 HD3 LYS A 27 -5.807 -14.530 -5.712 1.00 71.11 H new ATOM 0 HE2 LYS A 27 -6.914 -16.497 -6.457 1.00 21.22 H new ATOM 0 HE3 LYS A 27 -6.246 -16.916 -4.892 1.00 21.22 H new ATOM 0 HZ1 LYS A 27 -8.695 -17.486 -5.446 1.00 63.21 H new ATOM 0 HZ2 LYS A 27 -8.308 -16.905 -3.898 1.00 63.21 H new ATOM 0 HZ3 LYS A 27 -8.998 -15.864 -5.048 1.00 63.21 H new ATOM 342 N CYS A 28 -5.584 -15.194 -0.232 1.00 52.12 N ATOM 343 CA CYS A 28 -4.675 -16.230 0.244 1.00 53.25 C ATOM 344 C CYS A 28 -5.154 -16.804 1.574 1.00 5.11 C ATOM 345 O CYS A 28 -4.480 -16.667 2.596 1.00 31.45 O ATOM 346 CB CYS A 28 -3.262 -15.666 0.398 1.00 45.44 C ATOM 347 SG CYS A 28 -3.188 -14.075 1.282 1.00 52.53 S ATOM 0 H CYS A 28 -5.314 -14.245 0.027 1.00 52.12 H new ATOM 0 HA CYS A 28 -4.660 -17.033 -0.493 1.00 53.25 H new ATOM 0 HB2 CYS A 28 -2.648 -16.393 0.929 1.00 45.44 H new ATOM 0 HB3 CYS A 28 -2.823 -15.540 -0.592 1.00 45.44 H new HETATM 352 N DBB A 29 -6.312 -17.442 1.551 1.00 2.25 N HETATM 353 CA DBB A 29 -6.888 -18.030 2.749 1.00 21.00 C HETATM 354 C DBB A 29 -7.928 -17.107 3.356 1.00 73.22 C HETATM 355 O DBB A 29 -8.853 -17.560 4.030 1.00 73.42 O HETATM 356 CB DBB A 29 -7.530 -19.398 2.436 1.00 14.44 C HETATM 357 CG DBB A 29 -7.438 -20.279 3.682 1.00 12.52 C HETATM 0 HG3 DBB A 29 -6.392 -20.415 3.955 1.00 12.52 H new HETATM 0 HG2 DBB A 29 -7.969 -19.801 4.506 1.00 12.52 H new HETATM 0 HG1 DBB A 29 -7.888 -21.250 3.475 1.00 12.52 H new HETATM 0 HB2 DBB A 29 -7.018 -19.873 1.599 1.00 14.44 H new HETATM 0 HA DBB A 29 -6.081 -18.175 3.467 1.00 21.00 H new ATOM 364 N SER A 30 -7.765 -15.807 3.132 1.00 73.12 N ATOM 365 CA SER A 30 -8.683 -14.816 3.681 1.00 52.11 C ATOM 366 C SER A 30 -10.060 -14.932 3.033 1.00 65.30 C ATOM 367 O SER A 30 -11.067 -15.111 3.718 1.00 41.52 O ATOM 368 CB SER A 30 -8.127 -13.406 3.474 1.00 13.44 C ATOM 369 OG SER A 30 -9.173 -12.468 3.287 1.00 0.32 O ATOM 0 H SER A 30 -7.006 -15.416 2.574 1.00 73.12 H new ATOM 0 HA SER A 30 -8.787 -15.006 4.749 1.00 52.11 H new ATOM 0 HB2 SER A 30 -7.526 -13.118 4.337 1.00 13.44 H new ATOM 0 HB3 SER A 30 -7.466 -13.396 2.607 1.00 13.44 H new ATOM 0 HG SER A 30 -9.251 -12.250 2.335 1.00 0.32 H new ATOM 375 N ARG A 31 -10.093 -14.830 1.708 1.00 15.04 N ATOM 376 CA ARG A 31 -11.345 -14.922 0.967 1.00 73.32 C ATOM 377 C ARG A 31 -11.300 -16.071 -0.036 1.00 63.41 C ATOM 378 O ARG A 31 -11.731 -15.928 -1.180 1.00 74.44 O ATOM 379 CB ARG A 31 -11.630 -13.607 0.239 1.00 21.11 C ATOM 380 CG ARG A 31 -12.917 -13.624 -0.569 1.00 32.22 C ATOM 381 CD ARG A 31 -12.671 -13.230 -2.017 1.00 14.12 C ATOM 382 NE ARG A 31 -12.978 -11.823 -2.260 1.00 43.14 N ATOM 383 CZ ARG A 31 -13.295 -11.336 -3.455 1.00 44.10 C ATOM 384 NH1 ARG A 31 -13.347 -12.138 -4.509 1.00 61.41 N ATOM 385 NH2 ARG A 31 -13.560 -10.044 -3.597 1.00 14.32 N ATOM 0 H ARG A 31 -9.268 -14.684 1.126 1.00 15.04 H new ATOM 0 HA ARG A 31 -12.146 -15.116 1.680 1.00 73.32 H new ATOM 0 HB2 ARG A 31 -11.681 -12.800 0.970 1.00 21.11 H new ATOM 0 HB3 ARG A 31 -10.796 -13.382 -0.426 1.00 21.11 H new ATOM 0 HG2 ARG A 31 -13.358 -14.620 -0.532 1.00 32.22 H new ATOM 0 HG3 ARG A 31 -13.638 -12.939 -0.122 1.00 32.22 H new ATOM 0 HD2 ARG A 31 -11.629 -13.424 -2.274 1.00 14.12 H new ATOM 0 HD3 ARG A 31 -13.281 -13.853 -2.671 1.00 14.12 H new ATOM 0 HE ARG A 31 -12.947 -11.179 -1.469 1.00 43.14 H new ATOM 0 HH11 ARG A 31 -13.143 -13.132 -4.404 1.00 61.41 H new ATOM 0 HH12 ARG A 31 -13.591 -11.761 -5.425 1.00 61.41 H new ATOM 0 HH21 ARG A 31 -13.521 -9.423 -2.788 1.00 14.32 H new ATOM 0 HH22 ARG A 31 -13.803 -9.671 -4.515 1.00 14.32 H new ATOM 399 N CYS A 32 -10.773 -17.211 0.401 1.00 54.42 N ATOM 400 CA CYS A 32 -10.670 -18.384 -0.457 1.00 62.55 C ATOM 401 C CYS A 32 -11.967 -19.188 -0.439 1.00 51.23 C ATOM 402 O CYS A 32 -12.431 -19.659 -1.478 1.00 11.12 O ATOM 403 CB CYS A 32 -9.504 -19.268 -0.010 1.00 23.00 C ATOM 404 SG CYS A 32 -9.246 -19.302 1.793 1.00 30.21 S ATOM 0 H CYS A 32 -10.411 -17.346 1.345 1.00 54.42 H new ATOM 0 HA CYS A 32 -10.489 -18.042 -1.476 1.00 62.55 H new ATOM 0 HB2 CYS A 32 -9.678 -20.285 -0.361 1.00 23.00 H new ATOM 0 HB3 CYS A 32 -8.591 -18.917 -0.490 1.00 23.00 H new TER 409 CYS A 32