USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 hydrogens (35 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 3 DBB HB3 : A 3 DBB CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DBB H1 : A 3 DBB N : A 2 ILE C :(H bumps) USER MOD NoAdj-H: A 3 DBB H : A 3 DBB N : A 2 ILE C :(H bumps) USER MOD NoAdj-H: A 5 DHA H2 : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 11 DAL HB3 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL H2 : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 27 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 24 DBB HB3 : A 24 DBB CB : A 31 CYS SG :(H bumps) USER MOD NoAdj-H: A 24 DBB H1 : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD NoAdj-H: A 24 DBB H : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.778 (180deg=-1.08) USER MOD Single : A 16 ASN : amide:sc= -0.694 K(o=-0.69,f=-1.8!) USER MOD Single : A 17 ASN : amide:sc= 0.0257 K(o=0.026,f=-4.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.026 USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= -0.229 (180deg=-1.2!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -54:sc= 0.0185 USER MOD Single : A 32 ASN : amide:sc= -0.478 K(o=-0.48,f=-1.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 6.993 13.038 18.457 1.00 22.31 C HETATM 2 C3 2KT A 1 5.970 13.613 17.923 1.00 44.12 C HETATM 3 C2 2KT A 1 4.866 13.356 18.501 1.00 43.13 C HETATM 4 O3 2KT A 1 4.569 13.876 19.579 1.00 52.41 O HETATM 5 C1 2KT A 1 3.998 12.504 17.939 1.00 44.11 C HETATM 6 O1 2KT A 1 4.323 11.963 16.882 1.00 65.04 O HETATM 0 H43 2KT A 1 7.092 13.361 19.493 1.00 22.31 H new HETATM 0 H42 2KT A 1 6.860 11.957 18.425 1.00 22.31 H new HETATM 0 H41 2KT A 1 7.893 13.309 17.904 1.00 22.31 H new HETATM 0 H32 2KT A 1 6.129 14.691 17.930 1.00 44.12 H new HETATM 0 H31 2KT A 1 5.900 13.308 16.879 1.00 44.12 H new ATOM 12 N ILE A 2 2.834 12.281 18.539 1.00 70.45 N ATOM 13 CA ILE A 2 1.848 11.367 17.975 1.00 22.41 C ATOM 14 C ILE A 2 1.501 11.749 16.540 1.00 13.15 C ATOM 15 O ILE A 2 1.652 12.905 16.144 1.00 55.53 O ATOM 16 CB ILE A 2 0.558 11.343 18.815 1.00 34.12 C ATOM 17 CG1 ILE A 2 -0.259 12.613 18.571 1.00 12.50 C ATOM 18 CG2 ILE A 2 0.890 11.196 20.293 1.00 51.14 C ATOM 19 CD1 ILE A 2 0.429 13.874 19.045 1.00 14.44 C ATOM 0 HA ILE A 2 2.297 10.374 17.985 1.00 22.41 H new ATOM 0 HB ILE A 2 -0.040 10.484 18.510 1.00 34.12 H new ATOM 0 HG12 ILE A 2 -0.468 12.702 17.505 1.00 12.50 H new ATOM 0 HG13 ILE A 2 -1.220 12.520 19.078 1.00 12.50 H new ATOM 0 HG21 ILE A 2 -0.033 11.181 20.873 1.00 51.14 H new ATOM 0 HG22 ILE A 2 1.435 10.265 20.453 1.00 51.14 H new ATOM 0 HG23 ILE A 2 1.506 12.036 20.613 1.00 51.14 H new ATOM 0 HD11 ILE A 2 -0.208 14.735 18.840 1.00 14.44 H new ATOM 0 HD12 ILE A 2 0.614 13.807 20.117 1.00 14.44 H new ATOM 0 HD13 ILE A 2 1.377 13.991 18.520 1.00 14.44 H new HETATM 31 N DBB A 3 1.036 10.777 15.774 1.00 64.34 N HETATM 32 CA DBB A 3 0.672 11.002 14.385 1.00 64.42 C HETATM 33 C DBB A 3 1.578 10.214 13.456 1.00 33.01 C HETATM 34 O DBB A 3 1.240 9.985 12.294 1.00 64.22 O HETATM 35 CB DBB A 3 -0.797 10.607 14.130 1.00 75.00 C HETATM 36 CG DBB A 3 -1.677 11.290 15.178 1.00 64.53 C HETATM 0 HG3 DBB A 3 -1.374 10.967 16.174 1.00 64.53 H new HETATM 0 HG2 DBB A 3 -1.565 12.371 15.098 1.00 64.53 H new HETATM 0 HG1 DBB A 3 -2.719 11.020 15.010 1.00 64.53 H new HETATM 0 HB2 DBB A 3 -0.913 9.525 14.187 1.00 75.00 H new HETATM 0 HA DBB A 3 0.792 12.066 14.181 1.00 64.42 H new ATOM 43 N LEU A 4 2.739 9.815 13.964 1.00 52.33 N ATOM 44 CA LEU A 4 3.706 9.068 13.167 1.00 40.40 C ATOM 45 C LEU A 4 3.003 8.211 12.120 1.00 54.13 C ATOM 46 O LEU A 4 2.075 7.467 12.453 1.00 60.51 O ATOM 47 CB LEU A 4 4.567 8.185 14.071 1.00 24.11 C ATOM 48 CG LEU A 4 5.814 8.844 14.663 1.00 61.44 C ATOM 49 CD1 LEU A 4 5.426 9.896 15.689 1.00 14.40 C ATOM 50 CD2 LEU A 4 6.725 7.797 15.288 1.00 35.10 C ATOM 0 H LEU A 4 3.034 9.996 14.924 1.00 52.33 H new ATOM 0 HA LEU A 4 4.346 9.784 12.652 1.00 40.40 H new ATOM 0 HB2 LEU A 4 3.946 7.825 14.892 1.00 24.11 H new ATOM 0 HB3 LEU A 4 4.879 7.310 13.500 1.00 24.11 H new ATOM 0 HG LEU A 4 6.358 9.336 13.857 1.00 61.44 H new ATOM 0 HD11 LEU A 4 6.326 10.354 16.099 1.00 14.40 H new ATOM 0 HD12 LEU A 4 4.815 10.662 15.212 1.00 14.40 H new ATOM 0 HD13 LEU A 4 4.858 9.428 16.493 1.00 14.40 H new ATOM 0 HD21 LEU A 4 7.607 8.284 15.704 1.00 35.10 H new ATOM 0 HD22 LEU A 4 6.190 7.276 16.082 1.00 35.10 H new ATOM 0 HD23 LEU A 4 7.032 7.080 14.526 1.00 35.10 H new HETATM 62 N DHA A 5 3.451 8.323 10.871 1.00 12.04 N HETATM 63 CA DHA A 5 2.896 7.597 9.850 1.00 71.33 C HETATM 64 CB DHA A 5 2.947 6.260 9.874 1.00 22.31 C HETATM 65 C DHA A 5 2.301 8.260 8.754 1.00 60.32 C HETATM 66 O DHA A 5 2.989 8.732 7.843 1.00 52.44 O HETATM 0 HB2 DHA A 5 2.505 5.683 9.061 1.00 22.31 H new HETATM 0 HB1 DHA A 5 3.430 5.748 10.706 1.00 22.31 H new HETATM 70 N DBU A 6 0.984 8.412 8.825 1.00 52.00 N HETATM 71 CA DBU A 6 0.332 9.093 7.841 1.00 55.03 C HETATM 72 CB DBU A 6 0.324 8.628 6.581 1.00 13.44 C HETATM 73 CG DBU A 6 1.042 7.347 6.273 1.00 2.42 C HETATM 74 C DBU A 6 -0.385 10.388 8.179 1.00 3.51 C HETATM 75 O DBU A 6 -1.097 10.960 7.353 1.00 33.22 O HETATM 0 HG3 DBU A 6 2.099 7.454 6.517 1.00 2.42 H new HETATM 0 HG2 DBU A 6 0.613 6.538 6.865 1.00 2.42 H new HETATM 0 HG1 DBU A 6 0.936 7.116 5.213 1.00 2.42 H new HETATM 0 HB DBU A 6 -0.196 9.173 5.794 1.00 13.44 H new ATOM 81 N CYS A 7 -0.216 10.834 9.419 1.00 2.44 N ATOM 82 CA CYS A 7 -0.872 12.047 9.893 1.00 52.14 C ATOM 83 C CYS A 7 -0.375 13.269 9.126 1.00 2.33 C ATOM 84 O CYS A 7 -1.151 13.960 8.468 1.00 54.14 O ATOM 85 CB CYS A 7 -0.624 12.235 11.391 1.00 72.14 C ATOM 86 SG CYS A 7 -1.381 10.950 12.437 1.00 72.25 S ATOM 0 H CYS A 7 0.370 10.373 10.115 1.00 2.44 H new ATOM 0 HA CYS A 7 -1.943 11.942 9.720 1.00 52.14 H new ATOM 0 HB2 CYS A 7 0.451 12.249 11.572 1.00 72.14 H new ATOM 0 HB3 CYS A 7 -1.010 13.208 11.693 1.00 72.14 H new ATOM 91 N ALA A 8 0.925 13.529 9.218 1.00 43.32 N ATOM 92 CA ALA A 8 1.527 14.666 8.532 1.00 62.02 C ATOM 93 C ALA A 8 1.386 14.532 7.019 1.00 11.14 C ATOM 94 O ALA A 8 1.709 15.456 6.272 1.00 13.24 O ATOM 95 CB ALA A 8 2.993 14.799 8.917 1.00 0.22 C ATOM 0 H ALA A 8 1.581 12.968 9.761 1.00 43.32 H new ATOM 0 HA ALA A 8 0.998 15.567 8.842 1.00 62.02 H new ATOM 0 HB1 ALA A 8 3.430 15.652 8.397 1.00 0.22 H new ATOM 0 HB2 ALA A 8 3.074 14.949 9.994 1.00 0.22 H new ATOM 0 HB3 ALA A 8 3.527 13.891 8.636 1.00 0.22 H new ATOM 101 N ILE A 9 0.903 13.377 6.575 1.00 72.20 N ATOM 102 CA ILE A 9 0.719 13.123 5.151 1.00 10.34 C ATOM 103 C ILE A 9 -0.715 13.412 4.722 1.00 15.43 C ATOM 104 O ILE A 9 -0.951 14.056 3.699 1.00 13.52 O ATOM 105 CB ILE A 9 1.068 11.668 4.789 1.00 32.42 C ATOM 106 CG1 ILE A 9 2.485 11.329 5.255 1.00 22.21 C ATOM 107 CG2 ILE A 9 0.930 11.447 3.290 1.00 2.32 C ATOM 108 CD1 ILE A 9 3.049 10.079 4.615 1.00 1.43 C ATOM 0 H ILE A 9 0.632 12.602 7.180 1.00 72.20 H new ATOM 0 HA ILE A 9 1.396 13.793 4.621 1.00 10.34 H new ATOM 0 HB ILE A 9 0.370 11.005 5.300 1.00 32.42 H new ATOM 0 HG12 ILE A 9 3.143 12.169 5.033 1.00 22.21 H new ATOM 0 HG13 ILE A 9 2.482 11.204 6.338 1.00 22.21 H new ATOM 0 HG21 ILE A 9 1.180 10.414 3.050 1.00 2.32 H new ATOM 0 HG22 ILE A 9 -0.096 11.652 2.985 1.00 2.32 H new ATOM 0 HG23 ILE A 9 1.607 12.117 2.760 1.00 2.32 H new ATOM 0 HD11 ILE A 9 4.056 9.900 4.992 1.00 1.43 H new ATOM 0 HD12 ILE A 9 2.414 9.227 4.858 1.00 1.43 H new ATOM 0 HD13 ILE A 9 3.084 10.208 3.533 1.00 1.43 H new ATOM 120 N LEU A 10 -1.671 12.934 5.511 1.00 21.14 N ATOM 121 CA LEU A 10 -3.084 13.142 5.215 1.00 50.31 C ATOM 122 C LEU A 10 -3.627 14.351 5.971 1.00 64.12 C ATOM 123 O LEU A 10 -4.766 14.348 6.441 1.00 25.51 O ATOM 124 CB LEU A 10 -3.891 11.895 5.578 1.00 31.33 C ATOM 125 CG LEU A 10 -5.149 11.643 4.747 1.00 53.45 C ATOM 126 CD1 LEU A 10 -5.928 12.935 4.553 1.00 12.21 C ATOM 127 CD2 LEU A 10 -4.786 11.031 3.402 1.00 40.04 C ATOM 0 H LEU A 10 -1.493 12.399 6.361 1.00 21.14 H new ATOM 0 HA LEU A 10 -3.181 13.331 4.146 1.00 50.31 H new ATOM 0 HB2 LEU A 10 -3.239 11.026 5.486 1.00 31.33 H new ATOM 0 HB3 LEU A 10 -4.181 11.967 6.626 1.00 31.33 H new ATOM 0 HG LEU A 10 -5.782 10.938 5.286 1.00 53.45 H new ATOM 0 HD11 LEU A 10 -6.820 12.736 3.959 1.00 12.21 H new ATOM 0 HD12 LEU A 10 -6.220 13.333 5.525 1.00 12.21 H new ATOM 0 HD13 LEU A 10 -5.303 13.663 4.036 1.00 12.21 H new ATOM 0 HD21 LEU A 10 -5.694 10.858 2.824 1.00 40.04 H new ATOM 0 HD22 LEU A 10 -4.133 11.712 2.857 1.00 40.04 H new ATOM 0 HD23 LEU A 10 -4.271 10.083 3.560 1.00 40.04 H new HETATM 139 N DAL A 11 -2.809 15.384 6.084 1.00 62.02 N HETATM 140 CA DAL A 11 -3.204 16.595 6.784 1.00 33.01 C HETATM 141 CB DAL A 11 -2.116 17.655 6.648 1.00 51.43 C HETATM 142 C DAL A 11 -3.471 16.316 8.263 1.00 43.42 C HETATM 143 O DAL A 11 -2.612 15.798 8.977 1.00 32.10 O HETATM 0 HB2 DAL A 11 -1.962 17.885 5.594 1.00 51.43 H new HETATM 0 HB1 DAL A 11 -2.421 18.559 7.176 1.00 51.43 H new HETATM 0 HA DAL A 11 -4.126 16.960 6.332 1.00 33.01 H new HETATM 0 H DAL A 11 -1.912 15.344 5.600 1.00 62.02 H new ATOM 148 N LYS A 12 -4.669 16.670 8.715 1.00 40.22 N ATOM 149 CA LYS A 12 -5.054 16.464 10.106 1.00 41.20 C ATOM 150 C LYS A 12 -6.378 17.157 10.413 1.00 44.44 C ATOM 151 O LYS A 12 -6.665 18.247 9.917 1.00 44.30 O ATOM 152 CB LYS A 12 -3.963 16.989 11.042 1.00 64.03 C ATOM 153 CG LYS A 12 -3.415 18.347 10.637 1.00 71.45 C ATOM 154 CD LYS A 12 -2.533 18.939 11.723 1.00 54.10 C ATOM 155 CE LYS A 12 -1.363 18.025 12.052 1.00 73.33 C ATOM 156 NZ LYS A 12 -0.812 17.369 10.833 1.00 12.33 N ATOM 0 H LYS A 12 -5.391 17.101 8.138 1.00 40.22 H new ATOM 0 HA LYS A 12 -5.178 15.393 10.267 1.00 41.20 H new ATOM 0 HB2 LYS A 12 -4.365 17.056 12.053 1.00 64.03 H new ATOM 0 HB3 LYS A 12 -3.144 16.270 11.071 1.00 64.03 H new ATOM 0 HG2 LYS A 12 -2.842 18.249 9.715 1.00 71.45 H new ATOM 0 HG3 LYS A 12 -4.241 19.026 10.428 1.00 71.45 H new ATOM 0 HD2 LYS A 12 -2.158 19.910 11.399 1.00 54.10 H new ATOM 0 HD3 LYS A 12 -3.126 19.110 12.621 1.00 54.10 H new ATOM 0 HE2 LYS A 12 -0.578 18.602 12.541 1.00 73.33 H new ATOM 0 HE3 LYS A 12 -1.686 17.262 12.761 1.00 73.33 H new ATOM 0 HZ1 LYS A 12 0.167 17.069 11.013 1.00 12.33 H new ATOM 0 HZ2 LYS A 12 -1.390 16.538 10.594 1.00 12.33 H new ATOM 0 HZ3 LYS A 12 -0.828 18.041 10.040 1.00 12.33 H new ATOM 170 N PRO A 13 -7.204 16.513 11.250 1.00 40.20 N ATOM 171 CA PRO A 13 -8.510 17.051 11.643 1.00 61.11 C ATOM 172 C PRO A 13 -8.386 18.272 12.548 1.00 23.42 C ATOM 173 O PRO A 13 -7.321 18.884 12.640 1.00 64.52 O ATOM 174 CB PRO A 13 -9.159 15.889 12.398 1.00 32.34 C ATOM 175 CG PRO A 13 -8.015 15.082 12.908 1.00 72.33 C ATOM 176 CD PRO A 13 -6.927 15.211 11.878 1.00 23.43 C ATOM 0 HA PRO A 13 -9.086 17.393 10.783 1.00 61.11 H new ATOM 0 HB2 PRO A 13 -9.785 16.248 13.215 1.00 32.34 H new ATOM 0 HB3 PRO A 13 -9.799 15.299 11.742 1.00 32.34 H new ATOM 0 HG2 PRO A 13 -7.680 15.449 13.878 1.00 72.33 H new ATOM 0 HG3 PRO A 13 -8.302 14.039 13.044 1.00 72.33 H new ATOM 0 HD2 PRO A 13 -5.937 15.187 12.334 1.00 23.43 H new ATOM 0 HD3 PRO A 13 -6.963 14.399 11.152 1.00 23.43 H new ATOM 184 N LEU A 14 -9.480 18.621 13.216 1.00 63.12 N ATOM 185 CA LEU A 14 -9.493 19.769 14.115 1.00 11.33 C ATOM 186 C LEU A 14 -9.127 19.352 15.536 1.00 1.31 C ATOM 187 O LEU A 14 -8.695 18.225 15.771 1.00 33.53 O ATOM 188 CB LEU A 14 -10.871 20.434 14.106 1.00 70.53 C ATOM 189 CG LEU A 14 -12.008 19.630 14.737 1.00 31.42 C ATOM 190 CD1 LEU A 14 -13.146 20.549 15.152 1.00 2.52 C ATOM 191 CD2 LEU A 14 -12.507 18.563 13.773 1.00 42.21 C ATOM 0 H LEU A 14 -10.369 18.125 13.152 1.00 63.12 H new ATOM 0 HA LEU A 14 -8.749 20.483 13.762 1.00 11.33 H new ATOM 0 HB2 LEU A 14 -10.795 21.388 14.627 1.00 70.53 H new ATOM 0 HB3 LEU A 14 -11.139 20.655 13.073 1.00 70.53 H new ATOM 0 HG LEU A 14 -11.624 19.135 15.629 1.00 31.42 H new ATOM 0 HD11 LEU A 14 -13.946 19.959 15.599 1.00 2.52 H new ATOM 0 HD12 LEU A 14 -12.781 21.275 15.879 1.00 2.52 H new ATOM 0 HD13 LEU A 14 -13.528 21.073 14.276 1.00 2.52 H new ATOM 0 HD21 LEU A 14 -13.316 18.001 14.239 1.00 42.21 H new ATOM 0 HD22 LEU A 14 -12.873 19.038 12.863 1.00 42.21 H new ATOM 0 HD23 LEU A 14 -11.690 17.885 13.526 1.00 42.21 H new ATOM 203 N GLY A 15 -9.304 20.271 16.481 1.00 34.54 N ATOM 204 CA GLY A 15 -8.990 19.978 17.868 1.00 42.53 C ATOM 205 C GLY A 15 -7.844 20.821 18.392 1.00 15.53 C ATOM 206 O GLY A 15 -7.938 22.047 18.439 1.00 50.20 O ATOM 0 H GLY A 15 -9.659 21.212 16.311 1.00 34.54 H new ATOM 0 HA2 GLY A 15 -9.874 20.150 18.482 1.00 42.53 H new ATOM 0 HA3 GLY A 15 -8.735 18.923 17.965 1.00 42.53 H new ATOM 210 N ASN A 16 -6.761 20.163 18.790 1.00 64.12 N ATOM 211 CA ASN A 16 -5.593 20.860 19.316 1.00 2.12 C ATOM 212 C ASN A 16 -4.826 21.559 18.197 1.00 32.33 C ATOM 213 O ASN A 16 -3.672 21.233 17.925 1.00 62.33 O ATOM 214 CB ASN A 16 -4.672 19.879 20.045 1.00 74.45 C ATOM 215 CG ASN A 16 -4.279 18.701 19.174 1.00 22.43 C ATOM 216 OD1 ASN A 16 -5.060 17.770 18.980 1.00 34.51 O ATOM 217 ND2 ASN A 16 -3.061 18.737 18.646 1.00 71.43 N ATOM 0 H ASN A 16 -6.667 19.148 18.758 1.00 64.12 H new ATOM 0 HA ASN A 16 -5.940 21.615 20.022 1.00 2.12 H new ATOM 0 HB2 ASN A 16 -3.773 20.402 20.371 1.00 74.45 H new ATOM 0 HB3 ASN A 16 -5.172 19.514 20.942 1.00 74.45 H new ATOM 0 HD21 ASN A 16 -2.740 17.972 18.052 1.00 71.43 H new ATOM 0 HD22 ASN A 16 -2.447 19.529 18.834 1.00 71.43 H new ATOM 224 N ASN A 17 -5.477 22.522 17.553 1.00 13.04 N ATOM 225 CA ASN A 17 -4.857 23.267 16.464 1.00 52.41 C ATOM 226 C ASN A 17 -3.534 23.883 16.910 1.00 72.23 C ATOM 227 O ASN A 17 -3.360 24.226 18.078 1.00 25.43 O ATOM 228 CB ASN A 17 -5.801 24.364 15.967 1.00 41.33 C ATOM 229 CG ASN A 17 -5.567 24.712 14.509 1.00 24.42 C ATOM 230 OD1 ASN A 17 -4.563 24.313 13.918 1.00 72.50 O ATOM 231 ND2 ASN A 17 -6.494 25.459 13.923 1.00 54.21 N ATOM 0 H ASN A 17 -6.434 22.805 17.766 1.00 13.04 H new ATOM 0 HA ASN A 17 -4.657 22.572 15.649 1.00 52.41 H new ATOM 0 HB2 ASN A 17 -6.833 24.039 16.099 1.00 41.33 H new ATOM 0 HB3 ASN A 17 -5.668 25.258 16.577 1.00 41.33 H new ATOM 0 HD21 ASN A 17 -6.391 25.725 12.944 1.00 54.21 H new ATOM 0 HD22 ASN A 17 -7.310 25.767 14.452 1.00 54.21 H new ATOM 238 N GLY A 18 -2.605 24.020 15.969 1.00 44.21 N ATOM 239 CA GLY A 18 -1.310 24.595 16.284 1.00 63.41 C ATOM 240 C GLY A 18 -0.162 23.786 15.712 1.00 32.10 C ATOM 241 O GLY A 18 1.004 24.078 15.977 1.00 64.44 O ATOM 0 H GLY A 18 -2.726 23.743 14.995 1.00 44.21 H new ATOM 0 HA2 GLY A 18 -1.263 25.612 15.895 1.00 63.41 H new ATOM 0 HA3 GLY A 18 -1.199 24.662 17.366 1.00 63.41 H new ATOM 245 N TYR A 19 -0.493 22.766 14.927 1.00 4.34 N ATOM 246 CA TYR A 19 0.519 21.910 14.320 1.00 44.20 C ATOM 247 C TYR A 19 0.505 22.044 12.800 1.00 4.03 C ATOM 248 O TYR A 19 -0.042 23.003 12.254 1.00 2.24 O ATOM 249 CB TYR A 19 0.288 20.451 14.717 1.00 41.12 C ATOM 250 CG TYR A 19 1.565 19.657 14.875 1.00 70.13 C ATOM 251 CD1 TYR A 19 2.768 20.130 14.366 1.00 61.33 C ATOM 252 CD2 TYR A 19 1.568 18.434 15.534 1.00 21.21 C ATOM 253 CE1 TYR A 19 3.937 19.407 14.507 1.00 32.21 C ATOM 254 CE2 TYR A 19 2.732 17.705 15.682 1.00 64.24 C ATOM 255 CZ TYR A 19 3.914 18.195 15.166 1.00 51.21 C ATOM 256 OH TYR A 19 5.076 17.473 15.310 1.00 22.12 O ATOM 0 H TYR A 19 -1.454 22.512 14.697 1.00 4.34 H new ATOM 0 HA TYR A 19 1.495 22.229 14.686 1.00 44.20 H new ATOM 0 HB2 TYR A 19 -0.266 20.422 15.655 1.00 41.12 H new ATOM 0 HB3 TYR A 19 -0.337 19.972 13.963 1.00 41.12 H new ATOM 0 HD1 TYR A 19 2.790 21.079 13.851 1.00 61.33 H new ATOM 0 HD2 TYR A 19 0.644 18.046 15.938 1.00 21.21 H new ATOM 0 HE1 TYR A 19 4.863 19.788 14.104 1.00 32.21 H new ATOM 0 HE2 TYR A 19 2.717 16.757 16.199 1.00 64.24 H new ATOM 0 HH TYR A 19 4.888 16.644 15.798 1.00 22.12 H new ATOM 266 N LEU A 20 1.110 21.075 12.122 1.00 4.12 N ATOM 267 CA LEU A 20 1.168 21.082 10.665 1.00 41.24 C ATOM 268 C LEU A 20 1.554 19.708 10.128 1.00 25.42 C ATOM 269 O LEU A 20 1.932 18.816 10.889 1.00 43.10 O ATOM 270 CB LEU A 20 2.170 22.132 10.179 1.00 34.33 C ATOM 271 CG LEU A 20 1.577 23.468 9.731 1.00 41.11 C ATOM 272 CD1 LEU A 20 2.624 24.300 9.007 1.00 3.21 C ATOM 273 CD2 LEU A 20 0.364 23.242 8.840 1.00 22.23 C ATOM 0 H LEU A 20 1.567 20.274 12.558 1.00 4.12 H new ATOM 0 HA LEU A 20 0.176 21.333 10.289 1.00 41.24 H new ATOM 0 HB2 LEU A 20 2.882 22.324 10.981 1.00 34.33 H new ATOM 0 HB3 LEU A 20 2.733 21.710 9.347 1.00 34.33 H new ATOM 0 HG LEU A 20 1.255 24.016 10.617 1.00 41.11 H new ATOM 0 HD11 LEU A 20 2.184 25.247 8.695 1.00 3.21 H new ATOM 0 HD12 LEU A 20 3.463 24.492 9.676 1.00 3.21 H new ATOM 0 HD13 LEU A 20 2.977 23.758 8.130 1.00 3.21 H new ATOM 0 HD21 LEU A 20 -0.045 24.204 8.531 1.00 22.23 H new ATOM 0 HD22 LEU A 20 0.661 22.674 7.958 1.00 22.23 H new ATOM 0 HD23 LEU A 20 -0.394 22.686 9.392 1.00 22.23 H new ATOM 285 N CYS A 21 1.459 19.543 8.813 1.00 44.30 N ATOM 286 CA CYS A 21 1.800 18.278 8.173 1.00 3.42 C ATOM 287 C CYS A 21 3.299 18.196 7.896 1.00 74.25 C ATOM 288 O CYS A 21 4.061 19.079 8.290 1.00 41.21 O ATOM 289 CB CYS A 21 1.019 18.116 6.868 1.00 52.10 C ATOM 290 SG CYS A 21 -0.444 17.039 7.006 1.00 1.22 S ATOM 0 H CYS A 21 1.148 20.270 8.169 1.00 44.30 H new ATOM 0 HA CYS A 21 1.529 17.470 8.853 1.00 3.42 H new ATOM 0 HB2 CYS A 21 0.701 19.100 6.523 1.00 52.10 H new ATOM 0 HB3 CYS A 21 1.685 17.710 6.106 1.00 52.10 H new HETATM 295 N DBB A 22 3.709 17.136 7.219 1.00 52.22 N HETATM 296 CA DBB A 22 5.110 16.928 6.893 1.00 53.41 C HETATM 297 C DBB A 22 5.986 17.153 8.111 1.00 14.33 C HETATM 298 O DBB A 22 6.804 18.073 8.136 1.00 21.44 O HETATM 299 CB DBB A 22 5.342 15.505 6.346 1.00 64.45 C HETATM 300 CG DBB A 22 4.207 15.158 5.383 1.00 52.22 C HETATM 0 HG3 DBB A 22 3.255 15.200 5.912 1.00 52.22 H new HETATM 0 HG2 DBB A 22 4.196 15.873 4.560 1.00 52.22 H new HETATM 0 HG1 DBB A 22 4.359 14.153 4.988 1.00 52.22 H new HETATM 0 HB2 DBB A 22 5.376 14.786 7.165 1.00 64.45 H new HETATM 0 HA DBB A 22 5.380 17.651 6.123 1.00 53.41 H new HETATM 0 H1 DBB A 22 2.995 17.021 6.499 1.00 52.22 H new ATOM 307 N VAL A 23 5.800 16.323 9.132 1.00 34.34 N ATOM 308 CA VAL A 23 6.565 16.446 10.367 1.00 15.24 C ATOM 309 C VAL A 23 6.852 15.078 10.975 1.00 64.34 C ATOM 310 O VAL A 23 6.039 14.158 10.868 1.00 44.53 O ATOM 311 CB VAL A 23 5.821 17.309 11.404 1.00 2.51 C ATOM 312 CG1 VAL A 23 6.764 17.734 12.520 1.00 34.31 C ATOM 313 CG2 VAL A 23 5.194 18.523 10.735 1.00 70.03 C ATOM 0 H VAL A 23 5.126 15.558 9.128 1.00 34.34 H new ATOM 0 HA VAL A 23 7.507 16.931 10.109 1.00 15.24 H new ATOM 0 HB VAL A 23 5.022 16.711 11.843 1.00 2.51 H new ATOM 0 HG11 VAL A 23 6.221 18.343 13.243 1.00 34.31 H new ATOM 0 HG12 VAL A 23 7.162 16.849 13.017 1.00 34.31 H new ATOM 0 HG13 VAL A 23 7.585 18.315 12.101 1.00 34.31 H new ATOM 0 HG21 VAL A 23 4.673 19.121 11.482 1.00 70.03 H new ATOM 0 HG22 VAL A 23 5.974 19.125 10.268 1.00 70.03 H new ATOM 0 HG23 VAL A 23 4.486 18.194 9.975 1.00 70.03 H new HETATM 323 N DBB A 24 8.007 14.952 11.608 1.00 74.31 N HETATM 324 CA DBB A 24 8.410 13.700 12.226 1.00 24.01 C HETATM 325 C DBB A 24 8.811 12.684 11.173 1.00 25.32 C HETATM 326 O DBB A 24 8.734 12.955 9.975 1.00 73.02 O HETATM 327 CB DBB A 24 9.584 13.922 13.203 1.00 62.20 C HETATM 328 CG DBB A 24 9.501 15.345 13.754 1.00 52.33 C HETATM 0 HG3 DBB A 24 9.564 16.058 12.932 1.00 52.33 H new HETATM 0 HG2 DBB A 24 8.554 15.478 14.277 1.00 52.33 H new HETATM 0 HG1 DBB A 24 10.325 15.516 14.446 1.00 52.33 H new HETATM 0 HB2 DBB A 24 10.535 13.770 12.692 1.00 62.20 H new HETATM 0 HA DBB A 24 7.555 13.316 12.782 1.00 24.01 H new ATOM 335 N LYS A 25 9.260 11.516 11.622 1.00 40.21 N ATOM 336 CA LYS A 25 9.695 10.463 10.713 1.00 62.43 C ATOM 337 C LYS A 25 9.037 10.618 9.346 1.00 71.45 C ATOM 338 O LYS A 25 9.648 10.332 8.317 1.00 64.32 O ATOM 339 CB LYS A 25 9.364 9.088 11.297 1.00 22.51 C ATOM 340 CG LYS A 25 10.592 8.265 11.651 1.00 55.44 C ATOM 341 CD LYS A 25 10.344 7.388 12.866 1.00 74.53 C ATOM 342 CE LYS A 25 11.004 6.026 12.714 1.00 70.24 C ATOM 343 NZ LYS A 25 10.556 5.327 11.477 1.00 44.31 N ATOM 0 H LYS A 25 9.332 11.275 12.611 1.00 40.21 H new ATOM 0 HA LYS A 25 10.775 10.548 10.589 1.00 62.43 H new ATOM 0 HB2 LYS A 25 8.755 9.220 12.191 1.00 22.51 H new ATOM 0 HB3 LYS A 25 8.760 8.533 10.579 1.00 22.51 H new ATOM 0 HG2 LYS A 25 10.870 7.641 10.802 1.00 55.44 H new ATOM 0 HG3 LYS A 25 11.433 8.930 11.847 1.00 55.44 H new ATOM 0 HD2 LYS A 25 10.729 7.883 13.758 1.00 74.53 H new ATOM 0 HD3 LYS A 25 9.271 7.260 13.011 1.00 74.53 H new ATOM 0 HE2 LYS A 25 12.087 6.148 12.690 1.00 70.24 H new ATOM 0 HE3 LYS A 25 10.771 5.411 13.583 1.00 70.24 H new ATOM 0 HZ1 LYS A 25 10.534 4.301 11.646 1.00 44.31 H new ATOM 0 HZ2 LYS A 25 9.604 5.655 11.218 1.00 44.31 H new ATOM 0 HZ3 LYS A 25 11.217 5.536 10.702 1.00 44.31 H new ATOM 357 N GLU A 26 7.788 11.073 9.343 1.00 11.12 N ATOM 358 CA GLU A 26 7.048 11.266 8.101 1.00 3.24 C ATOM 359 C GLU A 26 7.869 12.073 7.099 1.00 21.50 C ATOM 360 O GLU A 26 7.994 11.693 5.934 1.00 4.52 O ATOM 361 CB GLU A 26 5.721 11.975 8.378 1.00 73.05 C ATOM 362 CG GLU A 26 5.083 11.579 9.699 1.00 53.25 C ATOM 363 CD GLU A 26 3.634 12.016 9.801 1.00 42.02 C ATOM 364 OE1 GLU A 26 2.990 12.183 8.744 1.00 14.22 O ATOM 365 OE2 GLU A 26 3.145 12.191 10.936 1.00 24.14 O ATOM 0 H GLU A 26 7.267 11.315 10.186 1.00 11.12 H new ATOM 0 HA GLU A 26 6.845 10.285 7.672 1.00 3.24 H new ATOM 0 HB2 GLU A 26 5.886 13.052 8.373 1.00 73.05 H new ATOM 0 HB3 GLU A 26 5.025 11.755 7.568 1.00 73.05 H new ATOM 0 HG2 GLU A 26 5.141 10.497 9.817 1.00 53.25 H new ATOM 0 HG3 GLU A 26 5.650 12.020 10.519 1.00 53.25 H new ATOM 372 N CYS A 27 8.426 13.187 7.560 1.00 1.32 N ATOM 373 CA CYS A 27 9.234 14.049 6.706 1.00 41.20 C ATOM 374 C CYS A 27 10.615 14.277 7.314 1.00 62.23 C ATOM 375 O CYS A 27 11.529 14.755 6.642 1.00 14.42 O ATOM 376 CB CYS A 27 8.532 15.391 6.490 1.00 2.43 C ATOM 377 SG CYS A 27 6.963 15.271 5.572 1.00 2.04 S ATOM 0 H CYS A 27 8.333 13.515 8.521 1.00 1.32 H new ATOM 0 HA CYS A 27 9.357 13.552 5.744 1.00 41.20 H new ATOM 0 HB2 CYS A 27 8.339 15.848 7.461 1.00 2.43 H new ATOM 0 HB3 CYS A 27 9.205 16.058 5.952 1.00 2.43 H new ATOM 382 N MET A 28 10.759 13.930 8.588 1.00 21.25 N ATOM 383 CA MET A 28 12.029 14.095 9.286 1.00 31.23 C ATOM 384 C MET A 28 12.448 12.796 9.967 1.00 33.25 C ATOM 385 O MET A 28 11.805 12.324 10.906 1.00 65.11 O ATOM 386 CB MET A 28 11.924 15.216 10.322 1.00 44.55 C ATOM 387 CG MET A 28 13.056 16.228 10.238 1.00 51.13 C ATOM 388 SD MET A 28 14.599 15.603 10.930 1.00 41.11 S ATOM 389 CE MET A 28 15.424 17.135 11.357 1.00 74.23 C ATOM 0 H MET A 28 10.013 13.533 9.158 1.00 21.25 H new ATOM 0 HA MET A 28 12.788 14.360 8.550 1.00 31.23 H new ATOM 0 HB2 MET A 28 10.974 15.734 10.190 1.00 44.55 H new ATOM 0 HB3 MET A 28 11.912 14.778 11.320 1.00 44.55 H new ATOM 0 HG2 MET A 28 13.215 16.504 9.195 1.00 51.13 H new ATOM 0 HG3 MET A 28 12.766 17.136 10.767 1.00 51.13 H new ATOM 0 HE1 MET A 28 16.396 16.914 11.798 1.00 74.23 H new ATOM 0 HE2 MET A 28 15.562 17.737 10.459 1.00 74.23 H new ATOM 0 HE3 MET A 28 14.817 17.687 12.074 1.00 74.23 H new ATOM 399 N PRO A 29 13.550 12.203 9.486 1.00 70.53 N ATOM 400 CA PRO A 29 14.079 10.950 10.034 1.00 12.10 C ATOM 401 C PRO A 29 14.667 11.131 11.429 1.00 20.32 C ATOM 402 O PRO A 29 14.928 10.156 12.134 1.00 30.02 O ATOM 403 CB PRO A 29 15.174 10.561 9.038 1.00 2.40 C ATOM 404 CG PRO A 29 15.598 11.849 8.419 1.00 35.31 C ATOM 405 CD PRO A 29 14.365 12.709 8.369 1.00 43.00 C ATOM 0 HA PRO A 29 13.301 10.195 10.149 1.00 12.10 H new ATOM 0 HB2 PRO A 29 16.008 10.069 9.539 1.00 2.40 H new ATOM 0 HB3 PRO A 29 14.798 9.866 8.287 1.00 2.40 H new ATOM 0 HG2 PRO A 29 16.383 12.325 9.007 1.00 35.31 H new ATOM 0 HG3 PRO A 29 16.002 11.688 7.420 1.00 35.31 H new ATOM 0 HD2 PRO A 29 14.606 13.765 8.494 1.00 43.00 H new ATOM 0 HD3 PRO A 29 13.845 12.611 7.416 1.00 43.00 H new ATOM 413 N SER A 30 14.873 12.384 11.822 1.00 60.21 N ATOM 414 CA SER A 30 15.434 12.692 13.132 1.00 32.23 C ATOM 415 C SER A 30 14.369 12.580 14.219 1.00 53.21 C ATOM 416 O SER A 30 14.445 13.249 15.250 1.00 34.21 O ATOM 417 CB SER A 30 16.036 14.098 13.135 1.00 50.20 C ATOM 418 OG SER A 30 17.026 14.227 14.140 1.00 24.13 O ATOM 0 H SER A 30 14.660 13.202 11.252 1.00 60.21 H new ATOM 0 HA SER A 30 16.221 11.967 13.342 1.00 32.23 H new ATOM 0 HB2 SER A 30 16.473 14.312 12.160 1.00 50.20 H new ATOM 0 HB3 SER A 30 15.249 14.834 13.299 1.00 50.20 H new ATOM 0 HG SER A 30 16.649 13.965 15.006 1.00 24.13 H new ATOM 424 N CYS A 31 13.376 11.730 13.980 1.00 54.31 N ATOM 425 CA CYS A 31 12.293 11.530 14.936 1.00 25.40 C ATOM 426 C CYS A 31 12.569 10.319 15.824 1.00 43.25 C ATOM 427 O CYS A 31 12.786 9.213 15.332 1.00 65.23 O ATOM 428 CB CYS A 31 10.964 11.345 14.202 1.00 51.11 C ATOM 429 SG CYS A 31 9.734 12.642 14.553 1.00 2.34 S ATOM 0 H CYS A 31 13.299 11.168 13.132 1.00 54.31 H new ATOM 0 HA CYS A 31 12.231 12.416 15.568 1.00 25.40 H new ATOM 0 HB2 CYS A 31 11.154 11.320 13.129 1.00 51.11 H new ATOM 0 HB3 CYS A 31 10.543 10.377 14.473 1.00 51.11 H new ATOM 434 N ASN A 32 12.558 10.539 17.134 1.00 24.13 N ATOM 435 CA ASN A 32 12.808 9.467 18.091 1.00 35.40 C ATOM 436 C ASN A 32 11.839 9.551 19.267 1.00 61.01 C ATOM 437 O ASN A 32 10.623 9.576 19.081 1.00 32.20 O ATOM 438 CB ASN A 32 14.250 9.532 18.598 1.00 53.02 C ATOM 439 CG ASN A 32 14.494 10.731 19.493 1.00 10.33 C ATOM 440 OD1 ASN A 32 13.976 10.803 20.608 1.00 42.41 O ATOM 441 ND2 ASN A 32 15.286 11.680 19.008 1.00 2.21 N ATOM 0 H ASN A 32 12.379 11.449 17.558 1.00 24.13 H new ATOM 0 HA ASN A 32 12.652 8.516 17.582 1.00 35.40 H new ATOM 0 HB2 ASN A 32 14.481 8.619 19.147 1.00 53.02 H new ATOM 0 HB3 ASN A 32 14.930 9.573 17.747 1.00 53.02 H new ATOM 0 HD21 ASN A 32 15.487 12.511 19.565 1.00 2.21 H new ATOM 0 HD22 ASN A 32 15.694 11.578 18.079 1.00 2.21 H new TER 448 ASN A 32