USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, 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 HB1 : 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 11 DAL H : 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 H1 : A 22 DBB N : A 21 CYS C :(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+ -173:sc= 0 (180deg=-0.0109) USER MOD Single : A 16 ASN : amide:sc= -1.21! C(o=-1.2!,f=-3.2!) USER MOD Single : A 17 ASN : amide:sc= -2.98! C(o=-3!,f=-7.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -135:sc= -0.198 (180deg=-2.35!) USER MOD Single : A 30 SER OG : rot -52:sc= 0.198 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -6.495 7.550 21.941 1.00 63.25 C HETATM 2 C3 2KT A 1 -6.354 6.439 22.580 1.00 70.01 C HETATM 3 C2 2KT A 1 -5.473 5.663 22.090 1.00 45.11 C HETATM 4 O3 2KT A 1 -5.786 4.668 21.431 1.00 14.34 O HETATM 5 C1 2KT A 1 -4.172 5.919 22.285 1.00 70.31 C HETATM 6 O1 2KT A 1 -3.871 6.935 22.911 1.00 14.51 O HETATM 0 H43 2KT A 1 -5.551 8.095 21.946 1.00 63.25 H new HETATM 0 H42 2KT A 1 -6.789 7.343 20.912 1.00 63.25 H new HETATM 0 H41 2KT A 1 -7.265 8.152 22.424 1.00 63.25 H new HETATM 0 H32 2KT A 1 -6.093 6.659 23.615 1.00 70.01 H new HETATM 0 H31 2KT A 1 -7.312 5.918 22.597 1.00 70.01 H new ATOM 12 N ILE A 2 -3.269 5.074 21.799 1.00 3.01 N ATOM 13 CA ILE A 2 -1.840 5.299 21.977 1.00 44.10 C ATOM 14 C ILE A 2 -1.431 6.674 21.460 1.00 51.24 C ATOM 15 O ILE A 2 -2.178 7.315 20.718 1.00 22.41 O ATOM 16 CB ILE A 2 -1.006 4.223 21.256 1.00 52.42 C ATOM 17 CG1 ILE A 2 -1.011 4.471 19.746 1.00 64.11 C ATOM 18 CG2 ILE A 2 -1.545 2.836 21.572 1.00 5.02 C ATOM 19 CD1 ILE A 2 -2.373 4.302 19.110 1.00 64.11 C ATOM 0 HA ILE A 2 -1.643 5.243 23.048 1.00 44.10 H new ATOM 0 HB ILE A 2 0.023 4.282 21.612 1.00 52.42 H new ATOM 0 HG12 ILE A 2 -0.651 5.481 19.551 1.00 64.11 H new ATOM 0 HG13 ILE A 2 -0.310 3.785 19.271 1.00 64.11 H new ATOM 0 HG21 ILE A 2 -0.946 2.086 21.055 1.00 5.02 H new ATOM 0 HG22 ILE A 2 -1.495 2.663 22.647 1.00 5.02 H new ATOM 0 HG23 ILE A 2 -2.581 2.764 21.240 1.00 5.02 H new ATOM 0 HD11 ILE A 2 -2.301 4.493 18.039 1.00 64.11 H new ATOM 0 HD12 ILE A 2 -2.727 3.284 19.274 1.00 64.11 H new ATOM 0 HD13 ILE A 2 -3.074 5.007 19.558 1.00 64.11 H new HETATM 31 N DBB A 3 -0.249 7.117 21.852 1.00 5.51 N HETATM 32 CA DBB A 3 0.261 8.414 21.439 1.00 43.13 C HETATM 33 C DBB A 3 0.442 9.329 22.636 1.00 61.32 C HETATM 34 O DBB A 3 1.185 10.309 22.572 1.00 64.10 O HETATM 35 CB DBB A 3 1.605 8.266 20.695 1.00 61.42 C HETATM 36 CG DBB A 3 1.443 7.217 19.595 1.00 71.31 C HETATM 0 HG3 DBB A 3 1.160 6.263 20.040 1.00 71.31 H new HETATM 0 HG2 DBB A 3 0.668 7.537 18.899 1.00 71.31 H new HETATM 0 HG1 DBB A 3 2.386 7.102 19.060 1.00 71.31 H new HETATM 0 HB2 DBB A 3 2.390 7.967 21.389 1.00 61.42 H new HETATM 0 HA DBB A 3 -0.471 8.855 20.762 1.00 43.13 H new ATOM 43 N LEU A 4 -0.254 9.019 23.724 1.00 0.10 N ATOM 44 CA LEU A 4 -0.183 9.831 24.934 1.00 35.10 C ATOM 45 C LEU A 4 1.188 10.484 25.072 1.00 12.52 C ATOM 46 O LEU A 4 2.211 9.800 24.972 1.00 61.15 O ATOM 47 CB LEU A 4 -0.478 8.973 26.166 1.00 75.25 C ATOM 48 CG LEU A 4 -1.956 8.765 26.500 1.00 21.05 C ATOM 49 CD1 LEU A 4 -2.256 7.287 26.698 1.00 42.15 C ATOM 50 CD2 LEU A 4 -2.338 9.559 27.741 1.00 32.33 C ATOM 0 H LEU A 4 -0.874 8.212 23.793 1.00 0.10 H new ATOM 0 HA LEU A 4 -0.934 10.618 24.858 1.00 35.10 H new ATOM 0 HB2 LEU A 4 -0.017 7.996 26.022 1.00 75.25 H new ATOM 0 HB3 LEU A 4 0.008 9.431 27.028 1.00 75.25 H new ATOM 0 HG LEU A 4 -2.553 9.127 25.663 1.00 21.05 H new ATOM 0 HD11 LEU A 4 -3.312 7.159 26.935 1.00 42.15 H new ATOM 0 HD12 LEU A 4 -2.020 6.742 25.784 1.00 42.15 H new ATOM 0 HD13 LEU A 4 -1.651 6.899 27.517 1.00 42.15 H new ATOM 0 HD21 LEU A 4 -3.393 9.400 27.964 1.00 32.33 H new ATOM 0 HD22 LEU A 4 -1.734 9.227 28.585 1.00 32.33 H new ATOM 0 HD23 LEU A 4 -2.161 10.620 27.563 1.00 32.33 H new HETATM 62 N DHA A 5 1.193 11.796 25.302 1.00 23.52 N HETATM 63 CA DHA A 5 2.369 12.486 25.448 1.00 55.13 C HETATM 64 CB DHA A 5 3.201 12.187 26.452 1.00 13.33 C HETATM 65 C DHA A 5 2.685 13.537 24.559 1.00 61.34 C HETATM 66 O DHA A 5 2.185 14.659 24.691 1.00 74.32 O HETATM 0 HB2 DHA A 5 4.136 12.736 26.567 1.00 13.33 H new HETATM 0 HB1 DHA A 5 2.944 11.394 27.155 1.00 13.33 H new HETATM 70 N DBU A 6 3.471 13.206 23.541 1.00 43.22 N HETATM 71 CA DBU A 6 3.781 14.142 22.599 1.00 71.31 C HETATM 72 CB DBU A 6 4.539 15.203 22.917 1.00 71.03 C HETATM 73 CG DBU A 6 5.042 15.344 24.324 1.00 71.44 C HETATM 74 C DBU A 6 3.256 13.977 21.184 1.00 63.24 C HETATM 75 O DBU A 6 3.545 14.781 20.297 1.00 62.32 O HETATM 0 HG3 DBU A 6 4.196 15.398 25.009 1.00 71.44 H new HETATM 0 HG2 DBU A 6 5.659 14.482 24.578 1.00 71.44 H new HETATM 0 HG1 DBU A 6 5.636 16.254 24.408 1.00 71.44 H new HETATM 0 HB DBU A 6 4.786 15.952 22.164 1.00 71.03 H new ATOM 81 N CYS A 7 2.503 12.903 20.969 1.00 45.15 N ATOM 82 CA CYS A 7 1.962 12.600 19.649 1.00 13.24 C ATOM 83 C CYS A 7 1.026 13.709 19.178 1.00 51.51 C ATOM 84 O CYS A 7 1.196 14.258 18.089 1.00 34.33 O ATOM 85 CB CYS A 7 1.215 11.265 19.676 1.00 10.01 C ATOM 86 SG CYS A 7 2.274 9.828 20.039 1.00 20.01 S ATOM 0 H CYS A 7 2.254 12.228 21.692 1.00 45.15 H new ATOM 0 HA CYS A 7 2.795 12.529 18.949 1.00 13.24 H new ATOM 0 HB2 CYS A 7 0.424 11.318 20.424 1.00 10.01 H new ATOM 0 HB3 CYS A 7 0.731 11.112 18.711 1.00 10.01 H new ATOM 91 N ALA A 8 0.038 14.035 20.006 1.00 64.33 N ATOM 92 CA ALA A 8 -0.923 15.079 19.675 1.00 3.51 C ATOM 93 C ALA A 8 -0.265 16.455 19.689 1.00 43.01 C ATOM 94 O ALA A 8 -0.911 17.465 19.409 1.00 43.15 O ATOM 95 CB ALA A 8 -2.095 15.044 20.644 1.00 74.51 C ATOM 0 H ALA A 8 -0.117 13.591 20.911 1.00 64.33 H new ATOM 0 HA ALA A 8 -1.293 14.891 18.667 1.00 3.51 H new ATOM 0 HB1 ALA A 8 -2.805 15.829 20.385 1.00 74.51 H new ATOM 0 HB2 ALA A 8 -2.589 14.074 20.583 1.00 74.51 H new ATOM 0 HB3 ALA A 8 -1.732 15.203 21.659 1.00 74.51 H new ATOM 101 N ILE A 9 1.022 16.487 20.017 1.00 24.31 N ATOM 102 CA ILE A 9 1.767 17.739 20.067 1.00 60.23 C ATOM 103 C ILE A 9 2.530 17.976 18.768 1.00 1.50 C ATOM 104 O ILE A 9 2.479 19.066 18.196 1.00 45.12 O ATOM 105 CB ILE A 9 2.761 17.757 21.243 1.00 34.33 C ATOM 106 CG1 ILE A 9 2.044 17.410 22.550 1.00 72.22 C ATOM 107 CG2 ILE A 9 3.434 19.117 21.347 1.00 31.03 C ATOM 108 CD1 ILE A 9 2.860 17.716 23.786 1.00 34.13 C ATOM 0 H ILE A 9 1.571 15.660 20.252 1.00 24.31 H new ATOM 0 HA ILE A 9 1.036 18.535 20.208 1.00 60.23 H new ATOM 0 HB ILE A 9 3.530 17.006 21.061 1.00 34.33 H new ATOM 0 HG12 ILE A 9 1.106 17.962 22.598 1.00 72.22 H new ATOM 0 HG13 ILE A 9 1.790 16.350 22.545 1.00 72.22 H new ATOM 0 HG21 ILE A 9 4.134 19.114 22.183 1.00 31.03 H new ATOM 0 HG22 ILE A 9 3.973 19.328 20.423 1.00 31.03 H new ATOM 0 HG23 ILE A 9 2.678 19.885 21.509 1.00 31.03 H new ATOM 0 HD11 ILE A 9 2.290 17.445 24.675 1.00 34.13 H new ATOM 0 HD12 ILE A 9 3.787 17.143 23.761 1.00 34.13 H new ATOM 0 HD13 ILE A 9 3.092 18.781 23.814 1.00 34.13 H new ATOM 120 N LEU A 10 3.235 16.950 18.306 1.00 24.25 N ATOM 121 CA LEU A 10 4.008 17.045 17.073 1.00 44.40 C ATOM 122 C LEU A 10 3.222 16.484 15.893 1.00 51.54 C ATOM 123 O LEU A 10 3.789 16.161 14.848 1.00 72.45 O ATOM 124 CB LEU A 10 5.334 16.296 17.219 1.00 1.43 C ATOM 125 CG LEU A 10 6.501 16.829 16.387 1.00 61.51 C ATOM 126 CD1 LEU A 10 7.822 16.582 17.100 1.00 74.10 C ATOM 127 CD2 LEU A 10 6.509 16.185 15.008 1.00 44.53 C ATOM 0 H LEU A 10 3.287 16.042 18.767 1.00 24.25 H new ATOM 0 HA LEU A 10 4.212 18.099 16.882 1.00 44.40 H new ATOM 0 HB2 LEU A 10 5.625 16.314 18.269 1.00 1.43 H new ATOM 0 HB3 LEU A 10 5.170 15.252 16.951 1.00 1.43 H new ATOM 0 HG LEU A 10 6.374 17.905 16.264 1.00 61.51 H new ATOM 0 HD11 LEU A 10 8.641 16.968 16.493 1.00 74.10 H new ATOM 0 HD12 LEU A 10 7.815 17.089 18.065 1.00 74.10 H new ATOM 0 HD13 LEU A 10 7.958 15.512 17.254 1.00 74.10 H new ATOM 0 HD21 LEU A 10 7.346 16.576 14.429 1.00 44.53 H new ATOM 0 HD22 LEU A 10 6.612 15.105 15.111 1.00 44.53 H new ATOM 0 HD23 LEU A 10 5.575 16.413 14.495 1.00 44.53 H new HETATM 139 N DAL A 11 1.915 16.373 16.062 1.00 1.10 N HETATM 140 CA DAL A 11 1.054 15.849 15.015 1.00 54.12 C HETATM 141 CB DAL A 11 1.478 14.429 14.652 1.00 14.32 C HETATM 142 C DAL A 11 1.096 16.734 13.770 1.00 41.12 C HETATM 143 O DAL A 11 2.119 17.345 13.458 1.00 14.14 O HETATM 0 HB3 DAL A 11 2.509 14.436 14.298 1.00 14.32 H new HETATM 0 HB2 DAL A 11 1.401 13.790 15.532 1.00 14.32 H new HETATM 0 HA DAL A 11 0.032 15.839 15.393 1.00 54.12 H new ATOM 148 N LYS A 12 -0.025 16.793 13.059 1.00 31.31 N ATOM 149 CA LYS A 12 -0.122 17.597 11.847 1.00 62.34 C ATOM 150 C LYS A 12 -0.833 18.917 12.125 1.00 41.22 C ATOM 151 O LYS A 12 -1.758 18.993 12.933 1.00 12.44 O ATOM 152 CB LYS A 12 -0.867 16.824 10.756 1.00 42.03 C ATOM 153 CG LYS A 12 -2.369 16.761 10.973 1.00 42.24 C ATOM 154 CD LYS A 12 -3.025 15.756 10.041 1.00 11.20 C ATOM 155 CE LYS A 12 -4.325 15.223 10.623 1.00 31.23 C ATOM 156 NZ LYS A 12 -4.082 14.206 11.684 1.00 61.24 N ATOM 0 H LYS A 12 -0.880 16.293 13.302 1.00 31.31 H new ATOM 0 HA LYS A 12 0.889 17.815 11.504 1.00 62.34 H new ATOM 0 HB2 LYS A 12 -0.667 17.290 9.791 1.00 42.03 H new ATOM 0 HB3 LYS A 12 -0.472 15.809 10.708 1.00 42.03 H new ATOM 0 HG2 LYS A 12 -2.577 16.489 12.008 1.00 42.24 H new ATOM 0 HG3 LYS A 12 -2.803 17.747 10.810 1.00 42.24 H new ATOM 0 HD2 LYS A 12 -3.222 16.226 9.078 1.00 11.20 H new ATOM 0 HD3 LYS A 12 -2.341 14.928 9.857 1.00 11.20 H new ATOM 0 HE2 LYS A 12 -4.903 16.049 11.037 1.00 31.23 H new ATOM 0 HE3 LYS A 12 -4.925 14.782 9.827 1.00 31.23 H new ATOM 0 HZ1 LYS A 12 -4.987 13.782 11.972 1.00 61.24 H new ATOM 0 HZ2 LYS A 12 -3.453 13.464 11.316 1.00 61.24 H new ATOM 0 HZ3 LYS A 12 -3.636 14.661 12.506 1.00 61.24 H new ATOM 170 N PRO A 13 -0.393 19.983 11.439 1.00 74.10 N ATOM 171 CA PRO A 13 -0.976 21.319 11.594 1.00 3.22 C ATOM 172 C PRO A 13 -2.385 21.408 11.019 1.00 32.23 C ATOM 173 O PRO A 13 -2.962 20.402 10.604 1.00 22.52 O ATOM 174 CB PRO A 13 -0.019 22.217 10.805 1.00 30.22 C ATOM 175 CG PRO A 13 0.605 21.313 9.799 1.00 25.21 C ATOM 176 CD PRO A 13 0.705 19.965 10.459 1.00 44.22 C ATOM 0 HA PRO A 13 -1.079 21.599 12.642 1.00 3.22 H new ATOM 0 HB2 PRO A 13 -0.552 23.037 10.324 1.00 30.22 H new ATOM 0 HB3 PRO A 13 0.732 22.664 11.456 1.00 30.22 H new ATOM 0 HG2 PRO A 13 0.000 21.260 8.894 1.00 25.21 H new ATOM 0 HG3 PRO A 13 1.589 21.677 9.504 1.00 25.21 H new ATOM 0 HD2 PRO A 13 0.588 19.155 9.739 1.00 44.22 H new ATOM 0 HD3 PRO A 13 1.672 19.825 10.942 1.00 44.22 H new ATOM 184 N LEU A 14 -2.935 22.617 10.997 1.00 32.23 N ATOM 185 CA LEU A 14 -4.278 22.837 10.472 1.00 33.12 C ATOM 186 C LEU A 14 -4.226 23.315 9.025 1.00 64.44 C ATOM 187 O LEU A 14 -3.150 23.440 8.440 1.00 12.14 O ATOM 188 CB LEU A 14 -5.022 23.860 11.332 1.00 10.32 C ATOM 189 CG LEU A 14 -4.238 25.119 11.707 1.00 71.45 C ATOM 190 CD1 LEU A 14 -3.512 25.676 10.492 1.00 2.12 C ATOM 191 CD2 LEU A 14 -5.166 26.167 12.303 1.00 3.13 C ATOM 0 H LEU A 14 -2.472 23.460 11.337 1.00 32.23 H new ATOM 0 HA LEU A 14 -4.813 21.888 10.503 1.00 33.12 H new ATOM 0 HB2 LEU A 14 -5.925 24.163 10.801 1.00 10.32 H new ATOM 0 HB3 LEU A 14 -5.342 23.368 12.251 1.00 10.32 H new ATOM 0 HG LEU A 14 -3.495 24.852 12.458 1.00 71.45 H new ATOM 0 HD11 LEU A 14 -2.960 26.571 10.777 1.00 2.12 H new ATOM 0 HD12 LEU A 14 -2.818 24.928 10.108 1.00 2.12 H new ATOM 0 HD13 LEU A 14 -4.238 25.928 9.719 1.00 2.12 H new ATOM 0 HD21 LEU A 14 -4.591 27.056 12.564 1.00 3.13 H new ATOM 0 HD22 LEU A 14 -5.932 26.431 11.574 1.00 3.13 H new ATOM 0 HD23 LEU A 14 -5.640 25.766 13.199 1.00 3.13 H new ATOM 203 N GLY A 15 -5.395 23.582 8.452 1.00 74.33 N ATOM 204 CA GLY A 15 -5.460 24.045 7.078 1.00 71.21 C ATOM 205 C GLY A 15 -5.976 22.980 6.131 1.00 65.43 C ATOM 206 O GLY A 15 -6.891 22.230 6.468 1.00 51.42 O ATOM 0 H GLY A 15 -6.299 23.486 8.915 1.00 74.33 H new ATOM 0 HA2 GLY A 15 -6.107 24.920 7.023 1.00 71.21 H new ATOM 0 HA3 GLY A 15 -4.468 24.362 6.757 1.00 71.21 H new ATOM 210 N ASN A 16 -5.387 22.913 4.941 1.00 51.12 N ATOM 211 CA ASN A 16 -5.794 21.933 3.941 1.00 72.15 C ATOM 212 C ASN A 16 -4.932 20.677 4.027 1.00 51.21 C ATOM 213 O ASN A 16 -4.160 20.379 3.117 1.00 23.31 O ATOM 214 CB ASN A 16 -5.698 22.535 2.537 1.00 14.44 C ATOM 215 CG ASN A 16 -4.263 22.730 2.088 1.00 30.43 C ATOM 216 OD1 ASN A 16 -3.504 23.479 2.704 1.00 73.32 O ATOM 217 ND2 ASN A 16 -3.884 22.054 1.010 1.00 70.40 N ATOM 0 H ASN A 16 -4.627 23.526 4.646 1.00 51.12 H new ATOM 0 HA ASN A 16 -6.829 21.656 4.141 1.00 72.15 H new ATOM 0 HB2 ASN A 16 -6.212 21.884 1.830 1.00 14.44 H new ATOM 0 HB3 ASN A 16 -6.215 23.495 2.520 1.00 14.44 H new ATOM 0 HD21 ASN A 16 -2.930 22.144 0.661 1.00 70.40 H new ATOM 0 HD22 ASN A 16 -4.547 21.445 0.531 1.00 70.40 H new ATOM 224 N ASN A 17 -5.071 19.945 5.128 1.00 40.25 N ATOM 225 CA ASN A 17 -4.305 18.721 5.333 1.00 0.32 C ATOM 226 C ASN A 17 -4.913 17.880 6.451 1.00 11.45 C ATOM 227 O ASN A 17 -5.312 18.405 7.490 1.00 1.04 O ATOM 228 CB ASN A 17 -2.849 19.056 5.665 1.00 33.33 C ATOM 229 CG ASN A 17 -2.590 19.089 7.159 1.00 20.41 C ATOM 230 OD1 ASN A 17 -2.809 18.101 7.860 1.00 34.13 O ATOM 231 ND2 ASN A 17 -2.121 20.228 7.653 1.00 44.51 N ATOM 0 H ASN A 17 -5.706 20.178 5.891 1.00 40.25 H new ATOM 0 HA ASN A 17 -4.336 18.143 4.410 1.00 0.32 H new ATOM 0 HB2 ASN A 17 -2.194 18.318 5.202 1.00 33.33 H new ATOM 0 HB3 ASN A 17 -2.594 20.024 5.233 1.00 33.33 H new ATOM 0 HD21 ASN A 17 -1.927 20.310 8.651 1.00 44.51 H new ATOM 0 HD22 ASN A 17 -1.954 21.022 7.035 1.00 44.51 H new ATOM 238 N GLY A 18 -4.980 16.571 6.231 1.00 72.15 N ATOM 239 CA GLY A 18 -5.540 15.678 7.228 1.00 13.01 C ATOM 240 C GLY A 18 -4.989 14.270 7.121 1.00 4.22 C ATOM 241 O GLY A 18 -5.529 13.337 7.716 1.00 51.41 O ATOM 0 H GLY A 18 -4.656 16.113 5.379 1.00 72.15 H new ATOM 0 HA2 GLY A 18 -5.331 16.072 8.223 1.00 13.01 H new ATOM 0 HA3 GLY A 18 -6.624 15.650 7.118 1.00 13.01 H new ATOM 245 N TYR A 19 -3.911 14.115 6.360 1.00 1.23 N ATOM 246 CA TYR A 19 -3.288 12.810 6.174 1.00 52.00 C ATOM 247 C TYR A 19 -2.664 12.313 7.475 1.00 51.55 C ATOM 248 O TYR A 19 -2.804 12.943 8.524 1.00 23.32 O ATOM 249 CB TYR A 19 -2.223 12.882 5.079 1.00 63.32 C ATOM 250 CG TYR A 19 -1.973 11.559 4.389 1.00 12.34 C ATOM 251 CD1 TYR A 19 -3.005 10.878 3.756 1.00 61.21 C ATOM 252 CD2 TYR A 19 -0.705 10.992 4.371 1.00 61.13 C ATOM 253 CE1 TYR A 19 -2.781 9.669 3.126 1.00 54.14 C ATOM 254 CE2 TYR A 19 -0.472 9.784 3.742 1.00 42.35 C ATOM 255 CZ TYR A 19 -1.513 9.127 3.121 1.00 73.41 C ATOM 256 OH TYR A 19 -1.286 7.923 2.493 1.00 53.42 O ATOM 0 H TYR A 19 -3.451 14.877 5.862 1.00 1.23 H new ATOM 0 HA TYR A 19 -4.063 12.105 5.872 1.00 52.00 H new ATOM 0 HB2 TYR A 19 -2.528 13.618 4.335 1.00 63.32 H new ATOM 0 HB3 TYR A 19 -1.289 13.237 5.515 1.00 63.32 H new ATOM 0 HD1 TYR A 19 -3.999 11.301 3.756 1.00 61.21 H new ATOM 0 HD2 TYR A 19 0.112 11.504 4.857 1.00 61.13 H new ATOM 0 HE1 TYR A 19 -3.595 9.151 2.640 1.00 54.14 H new ATOM 0 HE2 TYR A 19 0.520 9.357 3.737 1.00 42.35 H new ATOM 0 HH TYR A 19 -0.340 7.682 2.580 1.00 53.42 H new ATOM 266 N LEU A 20 -1.974 11.181 7.397 1.00 35.32 N ATOM 267 CA LEU A 20 -1.327 10.598 8.567 1.00 21.22 C ATOM 268 C LEU A 20 -0.220 11.509 9.087 1.00 23.03 C ATOM 269 O LEU A 20 0.239 12.410 8.384 1.00 21.14 O ATOM 270 CB LEU A 20 -0.752 9.222 8.224 1.00 11.42 C ATOM 271 CG LEU A 20 -0.466 8.300 9.410 1.00 71.34 C ATOM 272 CD1 LEU A 20 -1.659 8.256 10.352 1.00 50.11 C ATOM 273 CD2 LEU A 20 -0.116 6.901 8.924 1.00 31.41 C ATOM 0 H LEU A 20 -1.848 10.649 6.536 1.00 35.32 H new ATOM 0 HA LEU A 20 -2.078 10.486 9.349 1.00 21.22 H new ATOM 0 HB2 LEU A 20 -1.448 8.716 7.555 1.00 11.42 H new ATOM 0 HB3 LEU A 20 0.175 9.366 7.669 1.00 11.42 H new ATOM 0 HG LEU A 20 0.388 8.698 9.958 1.00 71.34 H new ATOM 0 HD11 LEU A 20 -1.437 7.595 11.190 1.00 50.11 H new ATOM 0 HD12 LEU A 20 -1.865 9.259 10.726 1.00 50.11 H new ATOM 0 HD13 LEU A 20 -2.532 7.882 9.817 1.00 50.11 H new ATOM 0 HD21 LEU A 20 0.085 6.258 9.781 1.00 31.41 H new ATOM 0 HD22 LEU A 20 -0.951 6.495 8.353 1.00 31.41 H new ATOM 0 HD23 LEU A 20 0.769 6.947 8.290 1.00 31.41 H new ATOM 285 N CYS A 21 0.207 11.267 10.322 1.00 10.43 N ATOM 286 CA CYS A 21 1.262 12.064 10.937 1.00 13.21 C ATOM 287 C CYS A 21 2.634 11.456 10.661 1.00 51.33 C ATOM 288 O CYS A 21 2.772 10.576 9.810 1.00 2.11 O ATOM 289 CB CYS A 21 1.034 12.172 12.446 1.00 3.22 C ATOM 290 SG CYS A 21 0.873 13.882 13.053 1.00 1.13 S ATOM 0 H CYS A 21 -0.162 10.525 10.917 1.00 10.43 H new ATOM 0 HA CYS A 21 1.232 13.062 10.499 1.00 13.21 H new ATOM 0 HB2 CYS A 21 0.132 11.619 12.707 1.00 3.22 H new ATOM 0 HB3 CYS A 21 1.864 11.691 12.963 1.00 3.22 H new HETATM 295 N DBB A 22 3.637 11.929 11.381 1.00 42.42 N HETATM 296 CA DBB A 22 4.997 11.445 11.214 1.00 2.21 C HETATM 297 C DBB A 22 5.414 11.500 9.756 1.00 32.11 C HETATM 298 O DBB A 22 6.151 10.636 9.280 1.00 54.32 O HETATM 299 CB DBB A 22 5.984 12.272 12.064 1.00 3.14 C HETATM 300 CG DBB A 22 5.468 12.324 13.502 1.00 11.02 C HETATM 0 HG3 DBB A 22 4.483 12.792 13.519 1.00 11.02 H new HETATM 0 HG2 DBB A 22 5.396 11.312 13.899 1.00 11.02 H new HETATM 0 HG1 DBB A 22 6.156 12.906 14.115 1.00 11.02 H new HETATM 0 HB2 DBB A 22 6.078 13.280 11.660 1.00 3.14 H new HETATM 0 HA DBB A 22 5.021 10.409 11.552 1.00 2.21 H new ATOM 307 N VAL A 23 4.925 12.508 9.041 1.00 41.31 N ATOM 308 CA VAL A 23 5.235 12.661 7.624 1.00 14.44 C ATOM 309 C VAL A 23 5.749 14.064 7.323 1.00 50.52 C ATOM 310 O VAL A 23 5.307 15.041 7.931 1.00 62.53 O ATOM 311 CB VAL A 23 4.001 12.379 6.747 1.00 52.14 C ATOM 312 CG1 VAL A 23 4.412 12.176 5.296 1.00 2.33 C ATOM 313 CG2 VAL A 23 3.242 11.168 7.268 1.00 0.35 C ATOM 0 H VAL A 23 4.313 13.231 9.419 1.00 41.31 H new ATOM 0 HA VAL A 23 6.013 11.934 7.389 1.00 14.44 H new ATOM 0 HB VAL A 23 3.338 13.243 6.795 1.00 52.14 H new ATOM 0 HG11 VAL A 23 3.527 11.978 4.691 1.00 2.33 H new ATOM 0 HG12 VAL A 23 4.908 13.075 4.929 1.00 2.33 H new ATOM 0 HG13 VAL A 23 5.096 11.330 5.226 1.00 2.33 H new ATOM 0 HG21 VAL A 23 2.373 10.984 6.636 1.00 0.35 H new ATOM 0 HG22 VAL A 23 3.894 10.295 7.252 1.00 0.35 H new ATOM 0 HG23 VAL A 23 2.914 11.356 8.290 1.00 0.35 H new HETATM 323 N DBB A 24 6.678 14.156 6.386 1.00 3.33 N HETATM 324 CA DBB A 24 7.261 15.432 6.005 1.00 21.05 C HETATM 325 C DBB A 24 8.275 15.891 7.037 1.00 33.12 C HETATM 326 O DBB A 24 8.490 15.222 8.049 1.00 50.55 O HETATM 327 CB DBB A 24 7.939 15.337 4.623 1.00 60.34 C HETATM 328 CG DBB A 24 7.244 14.244 3.810 1.00 12.34 C HETATM 0 HG3 DBB A 24 7.332 13.291 4.332 1.00 12.34 H new HETATM 0 HG2 DBB A 24 6.190 14.495 3.689 1.00 12.34 H new HETATM 0 HG1 DBB A 24 7.714 14.166 2.829 1.00 12.34 H new HETATM 0 HB2 DBB A 24 8.998 15.107 4.737 1.00 60.34 H new HETATM 0 HA DBB A 24 6.452 16.161 5.952 1.00 21.05 H new ATOM 335 N LYS A 25 8.913 17.026 6.772 1.00 60.41 N ATOM 336 CA LYS A 25 9.925 17.564 7.674 1.00 75.14 C ATOM 337 C LYS A 25 9.729 17.033 9.090 1.00 32.20 C ATOM 338 O LYS A 25 10.697 16.784 9.808 1.00 14.41 O ATOM 339 CB LYS A 25 9.871 19.093 7.679 1.00 55.30 C ATOM 340 CG LYS A 25 11.109 19.748 7.092 1.00 70.34 C ATOM 341 CD LYS A 25 10.765 21.032 6.356 1.00 3.22 C ATOM 342 CE LYS A 25 11.792 22.121 6.627 1.00 41.22 C ATOM 343 NZ LYS A 25 13.072 21.868 5.909 1.00 72.24 N ATOM 0 H LYS A 25 8.747 17.591 5.939 1.00 60.41 H new ATOM 0 HA LYS A 25 10.903 17.242 7.317 1.00 75.14 H new ATOM 0 HB2 LYS A 25 8.996 19.419 7.116 1.00 55.30 H new ATOM 0 HB3 LYS A 25 9.738 19.440 8.704 1.00 55.30 H new ATOM 0 HG2 LYS A 25 11.820 19.964 7.889 1.00 70.34 H new ATOM 0 HG3 LYS A 25 11.598 19.055 6.407 1.00 70.34 H new ATOM 0 HD2 LYS A 25 10.714 20.836 5.285 1.00 3.22 H new ATOM 0 HD3 LYS A 25 9.778 21.376 6.664 1.00 3.22 H new ATOM 0 HE2 LYS A 25 11.388 23.086 6.320 1.00 41.22 H new ATOM 0 HE3 LYS A 25 11.983 22.182 7.698 1.00 41.22 H new ATOM 0 HZ1 LYS A 25 13.745 22.632 6.120 1.00 72.24 H new ATOM 0 HZ2 LYS A 25 13.471 20.959 6.220 1.00 72.24 H new ATOM 0 HZ3 LYS A 25 12.895 21.835 4.885 1.00 72.24 H new ATOM 357 N GLU A 26 8.471 16.860 9.484 1.00 71.01 N ATOM 358 CA GLU A 26 8.150 16.357 10.815 1.00 41.53 C ATOM 359 C GLU A 26 8.949 15.096 11.127 1.00 62.50 C ATOM 360 O GLU A 26 9.558 14.980 12.191 1.00 34.43 O ATOM 361 CB GLU A 26 6.652 16.066 10.927 1.00 41.53 C ATOM 362 CG GLU A 26 5.783 17.036 10.142 1.00 25.54 C ATOM 363 CD GLU A 26 4.319 16.950 10.528 1.00 44.10 C ATOM 364 OE1 GLU A 26 3.947 15.992 11.237 1.00 71.03 O ATOM 365 OE2 GLU A 26 3.546 17.842 10.121 1.00 43.34 O ATOM 0 H GLU A 26 7.658 17.060 8.901 1.00 71.01 H new ATOM 0 HA GLU A 26 8.419 17.125 11.540 1.00 41.53 H new ATOM 0 HB2 GLU A 26 6.460 15.052 10.575 1.00 41.53 H new ATOM 0 HB3 GLU A 26 6.361 16.099 11.977 1.00 41.53 H new ATOM 0 HG2 GLU A 26 6.139 18.053 10.307 1.00 25.54 H new ATOM 0 HG3 GLU A 26 5.887 16.831 9.077 1.00 25.54 H new ATOM 372 N CYS A 27 8.942 14.152 10.192 1.00 65.52 N ATOM 373 CA CYS A 27 9.665 12.897 10.365 1.00 12.24 C ATOM 374 C CYS A 27 10.644 12.670 9.217 1.00 21.14 C ATOM 375 O CYS A 27 11.534 11.825 9.306 1.00 63.13 O ATOM 376 CB CYS A 27 8.683 11.727 10.452 1.00 21.11 C ATOM 377 SG CYS A 27 7.709 11.686 11.991 1.00 22.21 S ATOM 0 H CYS A 27 8.443 14.232 9.306 1.00 65.52 H new ATOM 0 HA CYS A 27 10.231 12.958 11.294 1.00 12.24 H new ATOM 0 HB2 CYS A 27 8.000 11.776 9.604 1.00 21.11 H new ATOM 0 HB3 CYS A 27 9.238 10.793 10.361 1.00 21.11 H new ATOM 382 N MET A 28 10.472 13.431 8.141 1.00 23.42 N ATOM 383 CA MET A 28 11.342 13.313 6.976 1.00 13.23 C ATOM 384 C MET A 28 11.902 14.675 6.577 1.00 62.51 C ATOM 385 O MET A 28 11.177 15.566 6.137 1.00 55.52 O ATOM 386 CB MET A 28 10.577 12.699 5.802 1.00 11.22 C ATOM 387 CG MET A 28 10.011 11.320 6.100 1.00 14.44 C ATOM 388 SD MET A 28 8.524 11.385 7.119 1.00 4.32 S ATOM 389 CE MET A 28 8.264 9.644 7.449 1.00 53.20 C ATOM 0 H MET A 28 9.739 14.135 8.051 1.00 23.42 H new ATOM 0 HA MET A 28 12.174 12.660 7.239 1.00 13.23 H new ATOM 0 HB2 MET A 28 9.761 13.365 5.523 1.00 11.22 H new ATOM 0 HB3 MET A 28 11.242 12.631 4.941 1.00 11.22 H new ATOM 0 HG2 MET A 28 9.782 10.815 5.162 1.00 14.44 H new ATOM 0 HG3 MET A 28 10.768 10.722 6.607 1.00 14.44 H new ATOM 0 HE1 MET A 28 7.210 9.401 7.311 1.00 53.20 H new ATOM 0 HE2 MET A 28 8.866 9.050 6.762 1.00 53.20 H new ATOM 0 HE3 MET A 28 8.557 9.420 8.475 1.00 53.20 H new ATOM 399 N PRO A 29 13.224 14.840 6.733 1.00 10.42 N ATOM 400 CA PRO A 29 13.910 16.091 6.394 1.00 25.53 C ATOM 401 C PRO A 29 13.958 16.336 4.890 1.00 5.11 C ATOM 402 O PRO A 29 14.243 17.447 4.442 1.00 71.43 O ATOM 403 CB PRO A 29 15.322 15.881 6.947 1.00 4.03 C ATOM 404 CG PRO A 29 15.506 14.403 6.966 1.00 65.23 C ATOM 405 CD PRO A 29 14.150 13.820 7.252 1.00 2.13 C ATOM 0 HA PRO A 29 13.400 16.961 6.807 1.00 25.53 H new ATOM 0 HB2 PRO A 29 16.069 16.365 6.318 1.00 4.03 H new ATOM 0 HB3 PRO A 29 15.423 16.305 7.946 1.00 4.03 H new ATOM 0 HG2 PRO A 29 15.891 14.045 6.011 1.00 65.23 H new ATOM 0 HG3 PRO A 29 16.226 14.109 7.730 1.00 65.23 H new ATOM 0 HD2 PRO A 29 14.012 12.861 6.753 1.00 2.13 H new ATOM 0 HD3 PRO A 29 14.003 13.649 8.318 1.00 2.13 H new ATOM 413 N SER A 30 13.678 15.293 4.116 1.00 62.05 N ATOM 414 CA SER A 30 13.693 15.395 2.661 1.00 52.10 C ATOM 415 C SER A 30 12.413 16.049 2.149 1.00 34.54 C ATOM 416 O SER A 30 11.977 15.793 1.026 1.00 32.34 O ATOM 417 CB SER A 30 13.858 14.010 2.033 1.00 71.20 C ATOM 418 OG SER A 30 14.261 14.109 0.678 1.00 32.10 O ATOM 0 H SER A 30 13.438 14.368 4.472 1.00 62.05 H new ATOM 0 HA SER A 30 14.539 16.019 2.374 1.00 52.10 H new ATOM 0 HB2 SER A 30 14.597 13.438 2.595 1.00 71.20 H new ATOM 0 HB3 SER A 30 12.917 13.464 2.097 1.00 71.20 H new ATOM 0 HG SER A 30 13.653 14.710 0.199 1.00 32.10 H new ATOM 424 N CYS A 31 11.814 16.894 2.982 1.00 70.13 N ATOM 425 CA CYS A 31 10.583 17.585 2.616 1.00 4.03 C ATOM 426 C CYS A 31 10.887 18.947 1.998 1.00 63.41 C ATOM 427 O CYS A 31 11.902 19.568 2.309 1.00 43.31 O ATOM 428 CB CYS A 31 9.688 17.759 3.844 1.00 34.23 C ATOM 429 SG CYS A 31 8.060 16.955 3.697 1.00 74.22 S ATOM 0 H CYS A 31 12.161 17.117 3.915 1.00 70.13 H new ATOM 0 HA CYS A 31 10.061 16.978 1.876 1.00 4.03 H new ATOM 0 HB2 CYS A 31 10.203 17.356 4.716 1.00 34.23 H new ATOM 0 HB3 CYS A 31 9.541 18.824 4.025 1.00 34.23 H new ATOM 434 N ASN A 32 9.999 19.403 1.121 1.00 44.33 N ATOM 435 CA ASN A 32 10.172 20.691 0.458 1.00 22.01 C ATOM 436 C ASN A 32 9.300 21.760 1.110 1.00 71.42 C ATOM 437 O ASN A 32 9.743 22.887 1.330 1.00 74.43 O ATOM 438 CB ASN A 32 9.829 20.573 -1.028 1.00 41.23 C ATOM 439 CG ASN A 32 10.988 20.040 -1.849 1.00 33.24 C ATOM 440 OD1 ASN A 32 11.625 19.055 -1.476 1.00 31.41 O ATOM 441 ND2 ASN A 32 11.266 20.690 -2.972 1.00 52.44 N ATOM 0 H ASN A 32 9.153 18.901 0.853 1.00 44.33 H new ATOM 0 HA ASN A 32 11.216 20.987 0.560 1.00 22.01 H new ATOM 0 HB2 ASN A 32 8.969 19.914 -1.148 1.00 41.23 H new ATOM 0 HB3 ASN A 32 9.537 21.551 -1.409 1.00 41.23 H new ATOM 0 HD21 ASN A 32 12.035 20.378 -3.565 1.00 52.44 H new ATOM 0 HD22 ASN A 32 10.711 21.502 -3.242 1.00 52.44 H new TER 448 ASN A 32