USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, 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 HB2 : 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+ -179:sc= -1.51! (180deg=-1.54!) USER MOD Single : A 16 ASN : amide:sc= -0.834 X(o=-0.83,f=-0.91!) USER MOD Single : A 17 ASN : amide:sc= -3.84! C(o=-3.8!,f=-7.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= -1.78! (180deg=-3.65!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc=-0.00283 X(o=-0.0028,f=-0.0028) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 11.022 11.429 16.128 1.00 3.21 C HETATM 2 C3 2KT A 1 10.990 10.619 17.131 1.00 74.04 C HETATM 3 C2 2KT A 1 10.156 10.942 18.036 1.00 55.34 C HETATM 4 O3 2KT A 1 10.382 11.870 18.817 1.00 71.15 O HETATM 5 C1 2KT A 1 9.003 10.270 18.155 1.00 11.14 C HETATM 6 O1 2KT A 1 8.773 9.371 17.346 1.00 15.02 O HETATM 0 H43 2KT A 1 10.039 11.465 15.658 1.00 3.21 H new HETATM 0 H42 2KT A 1 11.296 12.426 16.474 1.00 3.21 H new HETATM 0 H41 2KT A 1 11.758 11.081 15.403 1.00 3.21 H new HETATM 0 H32 2KT A 1 10.748 9.620 16.769 1.00 74.04 H new HETATM 0 H31 2KT A 1 11.985 10.565 17.572 1.00 74.04 H new ATOM 12 N ILE A 2 8.164 10.598 19.132 1.00 55.02 N ATOM 13 CA ILE A 2 6.894 9.905 19.312 1.00 51.01 C ATOM 14 C ILE A 2 5.911 10.262 18.202 1.00 15.15 C ATOM 15 O ILE A 2 6.247 11.005 17.279 1.00 33.11 O ATOM 16 CB ILE A 2 6.258 10.240 20.674 1.00 52.31 C ATOM 17 CG1 ILE A 2 6.337 11.745 20.942 1.00 74.43 C ATOM 18 CG2 ILE A 2 6.946 9.462 21.786 1.00 53.14 C ATOM 19 CD1 ILE A 2 5.382 12.218 22.015 1.00 54.21 C ATOM 0 HA ILE A 2 7.109 8.837 19.274 1.00 51.01 H new ATOM 0 HB ILE A 2 5.208 9.949 20.649 1.00 52.31 H new ATOM 0 HG12 ILE A 2 7.355 12.001 21.235 1.00 74.43 H new ATOM 0 HG13 ILE A 2 6.127 12.282 20.017 1.00 74.43 H new ATOM 0 HG21 ILE A 2 6.485 9.710 22.742 1.00 53.14 H new ATOM 0 HG22 ILE A 2 6.843 8.393 21.600 1.00 53.14 H new ATOM 0 HG23 ILE A 2 8.003 9.725 21.814 1.00 53.14 H new ATOM 0 HD11 ILE A 2 5.493 13.294 22.152 1.00 54.21 H new ATOM 0 HD12 ILE A 2 4.358 11.994 21.716 1.00 54.21 H new ATOM 0 HD13 ILE A 2 5.606 11.708 22.952 1.00 54.21 H new HETATM 31 N DBB A 3 4.703 9.733 18.301 1.00 74.20 N HETATM 32 CA DBB A 3 3.671 9.985 17.309 1.00 14.24 C HETATM 33 C DBB A 3 3.280 8.702 16.600 1.00 15.11 C HETATM 34 O DBB A 3 2.229 8.631 15.961 1.00 14.54 O HETATM 35 CB DBB A 3 2.422 10.615 17.962 1.00 43.31 C HETATM 36 CG DBB A 3 2.859 11.826 18.786 1.00 10.13 C HETATM 0 HG3 DBB A 3 3.560 11.507 19.558 1.00 10.13 H new HETATM 0 HG2 DBB A 3 3.343 12.554 18.135 1.00 10.13 H new HETATM 0 HG1 DBB A 3 1.986 12.282 19.254 1.00 10.13 H new HETATM 0 HB2 DBB A 3 1.920 9.886 18.598 1.00 43.31 H new HETATM 0 HA DBB A 3 4.079 10.684 16.579 1.00 14.24 H new ATOM 43 N LEU A 4 4.136 7.691 16.696 1.00 2.31 N ATOM 44 CA LEU A 4 3.886 6.411 16.042 1.00 11.53 C ATOM 45 C LEU A 4 2.390 6.129 15.953 1.00 54.25 C ATOM 46 O LEU A 4 1.683 6.217 16.962 1.00 61.20 O ATOM 47 CB LEU A 4 4.585 5.283 16.802 1.00 33.24 C ATOM 48 CG LEU A 4 6.064 5.072 16.479 1.00 23.42 C ATOM 49 CD1 LEU A 4 6.931 5.999 17.316 1.00 23.05 C ATOM 50 CD2 LEU A 4 6.458 3.620 16.708 1.00 60.52 C ATOM 0 H LEU A 4 5.010 7.733 17.221 1.00 2.31 H new ATOM 0 HA LEU A 4 4.288 6.463 15.030 1.00 11.53 H new ATOM 0 HB2 LEU A 4 4.491 5.479 17.870 1.00 33.24 H new ATOM 0 HB3 LEU A 4 4.054 4.353 16.601 1.00 33.24 H new ATOM 0 HG LEU A 4 6.224 5.310 15.427 1.00 23.42 H new ATOM 0 HD11 LEU A 4 7.981 5.834 17.072 1.00 23.05 H new ATOM 0 HD12 LEU A 4 6.667 7.035 17.103 1.00 23.05 H new ATOM 0 HD13 LEU A 4 6.768 5.793 18.374 1.00 23.05 H new ATOM 0 HD21 LEU A 4 7.514 3.488 16.473 1.00 60.52 H new ATOM 0 HD22 LEU A 4 6.282 3.355 17.751 1.00 60.52 H new ATOM 0 HD23 LEU A 4 5.860 2.975 16.064 1.00 60.52 H new HETATM 62 N DHA A 5 1.926 5.793 14.751 1.00 42.22 N HETATM 63 CA DHA A 5 0.599 5.514 14.554 1.00 34.33 C HETATM 64 CB DHA A 5 0.032 4.477 15.184 1.00 44.25 C HETATM 65 C DHA A 5 -0.164 6.298 13.661 1.00 65.03 C HETATM 66 O DHA A 5 -0.101 6.119 12.440 1.00 70.33 O HETATM 0 HB2 DHA A 5 -1.024 4.255 15.027 1.00 44.25 H new HETATM 0 HB1 DHA A 5 0.626 3.855 15.853 1.00 44.25 H new HETATM 70 N DBU A 6 -0.864 7.280 14.217 1.00 62.41 N HETATM 71 CA DBU A 6 -1.582 8.125 13.425 1.00 12.31 C HETATM 72 CB DBU A 6 -2.500 7.645 12.572 1.00 62.54 C HETATM 73 CG DBU A 6 -2.725 6.162 12.503 1.00 44.31 C HETATM 74 C DBU A 6 -1.332 9.621 13.512 1.00 35.42 C HETATM 75 O DBU A 6 -2.208 10.434 13.213 1.00 64.50 O HETATM 0 HG3 DBU A 6 -1.798 5.666 12.214 1.00 44.31 H new HETATM 0 HG2 DBU A 6 -3.042 5.796 13.480 1.00 44.31 H new HETATM 0 HG1 DBU A 6 -3.498 5.945 11.766 1.00 44.31 H new HETATM 0 HB DBU A 6 -3.074 8.322 11.939 1.00 62.54 H new ATOM 81 N CYS A 7 -0.134 9.981 13.958 1.00 23.54 N ATOM 82 CA CYS A 7 0.231 11.382 14.126 1.00 22.03 C ATOM 83 C CYS A 7 0.543 12.028 12.780 1.00 42.05 C ATOM 84 O CYS A 7 -0.211 12.870 12.294 1.00 54.02 O ATOM 85 CB CYS A 7 1.439 11.508 15.057 1.00 41.21 C ATOM 86 SG CYS A 7 1.098 11.044 16.785 1.00 12.42 S ATOM 0 H CYS A 7 0.602 9.321 14.210 1.00 23.54 H new ATOM 0 HA CYS A 7 -0.618 11.902 14.570 1.00 22.03 H new ATOM 0 HB2 CYS A 7 2.245 10.881 14.676 1.00 41.21 H new ATOM 0 HB3 CYS A 7 1.797 12.537 15.032 1.00 41.21 H new ATOM 91 N ALA A 8 1.660 11.627 12.182 1.00 64.12 N ATOM 92 CA ALA A 8 2.071 12.164 10.891 1.00 44.43 C ATOM 93 C ALA A 8 1.149 11.682 9.776 1.00 31.25 C ATOM 94 O ALA A 8 1.333 12.032 8.610 1.00 23.43 O ATOM 95 CB ALA A 8 3.512 11.776 10.592 1.00 73.24 C ATOM 0 H ALA A 8 2.297 10.932 12.571 1.00 64.12 H new ATOM 0 HA ALA A 8 2.001 13.251 10.939 1.00 44.43 H new ATOM 0 HB1 ALA A 8 3.805 12.184 9.625 1.00 73.24 H new ATOM 0 HB2 ALA A 8 4.165 12.176 11.368 1.00 73.24 H new ATOM 0 HB3 ALA A 8 3.599 10.690 10.569 1.00 73.24 H new ATOM 101 N ILE A 9 0.157 10.877 10.143 1.00 63.23 N ATOM 102 CA ILE A 9 -0.794 10.347 9.173 1.00 4.03 C ATOM 103 C ILE A 9 -1.926 11.335 8.918 1.00 52.54 C ATOM 104 O ILE A 9 -2.396 11.480 7.788 1.00 32.41 O ATOM 105 CB ILE A 9 -1.392 9.009 9.645 1.00 31.33 C ATOM 106 CG1 ILE A 9 -0.287 7.965 9.821 1.00 74.45 C ATOM 107 CG2 ILE A 9 -2.439 8.519 8.656 1.00 34.24 C ATOM 108 CD1 ILE A 9 -0.111 7.064 8.618 1.00 31.12 C ATOM 0 H ILE A 9 -0.009 10.578 11.104 1.00 63.23 H new ATOM 0 HA ILE A 9 -0.243 10.183 8.247 1.00 4.03 H new ATOM 0 HB ILE A 9 -1.876 9.164 10.609 1.00 31.33 H new ATOM 0 HG12 ILE A 9 0.655 8.475 10.024 1.00 74.45 H new ATOM 0 HG13 ILE A 9 -0.512 7.352 10.694 1.00 74.45 H new ATOM 0 HG21 ILE A 9 -2.853 7.572 9.003 1.00 34.24 H new ATOM 0 HG22 ILE A 9 -3.238 9.257 8.576 1.00 34.24 H new ATOM 0 HG23 ILE A 9 -1.978 8.377 7.679 1.00 34.24 H new ATOM 0 HD11 ILE A 9 0.688 6.349 8.813 1.00 31.12 H new ATOM 0 HD12 ILE A 9 -1.040 6.527 8.427 1.00 31.12 H new ATOM 0 HD13 ILE A 9 0.145 7.666 7.747 1.00 31.12 H new ATOM 120 N LEU A 10 -2.360 12.016 9.973 1.00 64.01 N ATOM 121 CA LEU A 10 -3.437 12.994 9.863 1.00 24.23 C ATOM 122 C LEU A 10 -2.900 14.346 9.407 1.00 44.53 C ATOM 123 O LEU A 10 -3.396 15.398 9.814 1.00 35.13 O ATOM 124 CB LEU A 10 -4.154 13.144 11.206 1.00 74.13 C ATOM 125 CG LEU A 10 -5.626 13.553 11.138 1.00 51.42 C ATOM 126 CD1 LEU A 10 -6.388 13.005 12.334 1.00 14.22 C ATOM 127 CD2 LEU A 10 -5.756 15.068 11.069 1.00 4.00 C ATOM 0 H LEU A 10 -1.983 11.909 10.915 1.00 64.01 H new ATOM 0 HA LEU A 10 -4.146 12.635 9.117 1.00 24.23 H new ATOM 0 HB2 LEU A 10 -4.085 12.196 11.740 1.00 74.13 H new ATOM 0 HB3 LEU A 10 -3.619 13.884 11.800 1.00 74.13 H new ATOM 0 HG LEU A 10 -6.059 13.129 10.232 1.00 51.42 H new ATOM 0 HD11 LEU A 10 -7.434 13.306 12.268 1.00 14.22 H new ATOM 0 HD12 LEU A 10 -6.323 11.917 12.339 1.00 14.22 H new ATOM 0 HD13 LEU A 10 -5.954 13.398 13.253 1.00 14.22 H new ATOM 0 HD21 LEU A 10 -6.810 15.341 11.021 1.00 4.00 H new ATOM 0 HD22 LEU A 10 -5.306 15.513 11.957 1.00 4.00 H new ATOM 0 HD23 LEU A 10 -5.245 15.437 10.180 1.00 4.00 H new HETATM 139 N DAL A 11 -1.886 14.316 8.559 1.00 64.25 N HETATM 140 CA DAL A 11 -1.281 15.536 8.051 1.00 45.32 C HETATM 141 CB DAL A 11 -0.371 16.148 9.112 1.00 54.31 C HETATM 142 C DAL A 11 -2.346 16.551 7.637 1.00 62.42 C HETATM 143 O DAL A 11 -3.536 16.238 7.585 1.00 4.14 O HETATM 0 HB1 DAL A 11 0.078 17.062 8.723 1.00 54.31 H new HETATM 0 HA DAL A 11 -0.693 15.279 7.170 1.00 45.32 H new ATOM 148 N LYS A 12 -1.906 17.770 7.346 1.00 11.32 N ATOM 149 CA LYS A 12 -2.815 18.835 6.940 1.00 53.30 C ATOM 150 C LYS A 12 -2.075 20.163 6.811 1.00 33.12 C ATOM 151 O LYS A 12 -1.342 20.581 7.707 1.00 44.41 O ATOM 152 CB LYS A 12 -3.957 18.972 7.949 1.00 34.35 C ATOM 153 CG LYS A 12 -3.499 18.922 9.397 1.00 71.43 C ATOM 154 CD LYS A 12 -4.581 19.418 10.342 1.00 63.14 C ATOM 155 CE LYS A 12 -4.741 20.928 10.261 1.00 3.35 C ATOM 156 NZ LYS A 12 -3.434 21.615 10.067 1.00 3.03 N ATOM 0 H LYS A 12 -0.925 18.045 7.384 1.00 11.32 H new ATOM 0 HA LYS A 12 -3.228 18.573 5.966 1.00 53.30 H new ATOM 0 HB2 LYS A 12 -4.475 19.915 7.773 1.00 34.35 H new ATOM 0 HB3 LYS A 12 -4.680 18.174 7.778 1.00 34.35 H new ATOM 0 HG2 LYS A 12 -3.227 17.899 9.658 1.00 71.43 H new ATOM 0 HG3 LYS A 12 -2.603 19.531 9.517 1.00 71.43 H new ATOM 0 HD2 LYS A 12 -5.528 18.937 10.097 1.00 63.14 H new ATOM 0 HD3 LYS A 12 -4.333 19.131 11.364 1.00 63.14 H new ATOM 0 HE2 LYS A 12 -5.409 21.179 9.437 1.00 3.35 H new ATOM 0 HE3 LYS A 12 -5.211 21.293 11.174 1.00 3.35 H new ATOM 0 HZ1 LYS A 12 -3.584 22.644 10.034 1.00 3.03 H new ATOM 0 HZ2 LYS A 12 -2.799 21.383 10.857 1.00 3.03 H new ATOM 0 HZ3 LYS A 12 -3.005 21.299 9.174 1.00 3.03 H new ATOM 170 N PRO A 13 -2.272 20.843 5.672 1.00 62.11 N ATOM 171 CA PRO A 13 -1.633 22.134 5.400 1.00 11.15 C ATOM 172 C PRO A 13 -2.188 23.251 6.278 1.00 50.12 C ATOM 173 O PRO A 13 -3.362 23.237 6.650 1.00 52.12 O ATOM 174 CB PRO A 13 -1.968 22.393 3.929 1.00 1.25 C ATOM 175 CG PRO A 13 -3.219 21.622 3.684 1.00 1.32 C ATOM 176 CD PRO A 13 -3.133 20.404 4.561 1.00 31.22 C ATOM 0 HA PRO A 13 -0.564 22.112 5.610 1.00 11.15 H new ATOM 0 HB2 PRO A 13 -2.114 23.456 3.738 1.00 1.25 H new ATOM 0 HB3 PRO A 13 -1.163 22.059 3.275 1.00 1.25 H new ATOM 0 HG2 PRO A 13 -4.099 22.218 3.928 1.00 1.32 H new ATOM 0 HG3 PRO A 13 -3.305 21.342 2.634 1.00 1.32 H new ATOM 0 HD2 PRO A 13 -4.116 20.093 4.914 1.00 31.22 H new ATOM 0 HD3 PRO A 13 -2.702 19.556 4.029 1.00 31.22 H new ATOM 184 N LEU A 14 -1.338 24.218 6.605 1.00 64.20 N ATOM 185 CA LEU A 14 -1.743 25.344 7.439 1.00 74.12 C ATOM 186 C LEU A 14 -2.564 24.869 8.633 1.00 15.03 C ATOM 187 O LEU A 14 -2.581 23.682 8.955 1.00 34.23 O ATOM 188 CB LEU A 14 -2.553 26.348 6.616 1.00 62.32 C ATOM 189 CG LEU A 14 -4.015 25.982 6.360 1.00 33.41 C ATOM 190 CD1 LEU A 14 -4.874 27.235 6.286 1.00 31.51 C ATOM 191 CD2 LEU A 14 -4.145 25.167 5.081 1.00 14.32 C ATOM 0 H LEU A 14 -0.363 24.245 6.305 1.00 64.20 H new ATOM 0 HA LEU A 14 -0.842 25.831 7.811 1.00 74.12 H new ATOM 0 HB2 LEU A 14 -2.524 27.311 7.125 1.00 62.32 H new ATOM 0 HB3 LEU A 14 -2.059 26.481 5.654 1.00 62.32 H new ATOM 0 HG LEU A 14 -4.368 25.373 7.192 1.00 33.41 H new ATOM 0 HD11 LEU A 14 -5.911 26.955 6.103 1.00 31.51 H new ATOM 0 HD12 LEU A 14 -4.806 27.779 7.228 1.00 31.51 H new ATOM 0 HD13 LEU A 14 -4.521 27.870 5.474 1.00 31.51 H new ATOM 0 HD21 LEU A 14 -5.192 24.915 4.915 1.00 14.32 H new ATOM 0 HD22 LEU A 14 -3.774 25.750 4.238 1.00 14.32 H new ATOM 0 HD23 LEU A 14 -3.562 24.251 5.173 1.00 14.32 H new ATOM 203 N GLY A 15 -3.247 25.805 9.286 1.00 5.32 N ATOM 204 CA GLY A 15 -4.062 25.463 10.436 1.00 32.55 C ATOM 205 C GLY A 15 -5.509 25.203 10.065 1.00 64.31 C ATOM 206 O GLY A 15 -6.317 26.128 10.005 1.00 43.33 O ATOM 0 H GLY A 15 -3.250 26.794 9.038 1.00 5.32 H new ATOM 0 HA2 GLY A 15 -3.649 24.577 10.919 1.00 32.55 H new ATOM 0 HA3 GLY A 15 -4.017 26.273 11.163 1.00 32.55 H new ATOM 210 N ASN A 16 -5.836 23.939 9.813 1.00 4.33 N ATOM 211 CA ASN A 16 -7.194 23.561 9.443 1.00 34.41 C ATOM 212 C ASN A 16 -7.756 22.530 10.417 1.00 34.32 C ATOM 213 O ASN A 16 -8.723 21.834 10.111 1.00 73.34 O ATOM 214 CB ASN A 16 -7.220 23.001 8.019 1.00 31.44 C ATOM 215 CG ASN A 16 -8.605 23.049 7.404 1.00 33.01 C ATOM 216 OD1 ASN A 16 -9.611 23.075 8.113 1.00 32.33 O ATOM 217 ND2 ASN A 16 -8.663 23.061 6.077 1.00 10.34 N ATOM 0 H ASN A 16 -5.179 23.160 9.858 1.00 4.33 H new ATOM 0 HA ASN A 16 -7.818 24.454 9.487 1.00 34.41 H new ATOM 0 HB2 ASN A 16 -6.529 23.568 7.396 1.00 31.44 H new ATOM 0 HB3 ASN A 16 -6.866 21.970 8.030 1.00 31.44 H new ATOM 0 HD21 ASN A 16 -9.567 23.093 5.606 1.00 10.34 H new ATOM 0 HD22 ASN A 16 -7.803 23.038 5.529 1.00 10.34 H new ATOM 224 N ASN A 17 -7.143 22.439 11.593 1.00 71.52 N ATOM 225 CA ASN A 17 -7.582 21.493 12.613 1.00 60.24 C ATOM 226 C ASN A 17 -6.718 21.603 13.865 1.00 44.20 C ATOM 227 O ASN A 17 -7.100 22.246 14.841 1.00 13.44 O ATOM 228 CB ASN A 17 -7.531 20.064 12.068 1.00 22.24 C ATOM 229 CG ASN A 17 -7.691 19.023 13.160 1.00 50.30 C ATOM 230 OD1 ASN A 17 -7.829 19.358 14.337 1.00 53.14 O ATOM 231 ND2 ASN A 17 -7.673 17.753 12.773 1.00 22.05 N ATOM 0 H ASN A 17 -6.341 23.009 11.863 1.00 71.52 H new ATOM 0 HA ASN A 17 -8.610 21.736 12.881 1.00 60.24 H new ATOM 0 HB2 ASN A 17 -8.319 19.933 11.326 1.00 22.24 H new ATOM 0 HB3 ASN A 17 -6.582 19.907 11.556 1.00 22.24 H new ATOM 0 HD21 ASN A 17 -7.776 17.008 13.462 1.00 22.05 H new ATOM 0 HD22 ASN A 17 -7.556 17.522 11.786 1.00 22.05 H new ATOM 238 N GLY A 18 -5.548 20.971 13.828 1.00 34.13 N ATOM 239 CA GLY A 18 -4.648 21.011 14.965 1.00 24.34 C ATOM 240 C GLY A 18 -4.462 19.649 15.606 1.00 41.42 C ATOM 241 O GLY A 18 -4.000 19.548 16.743 1.00 43.25 O ATOM 0 H GLY A 18 -5.208 20.433 13.031 1.00 34.13 H new ATOM 0 HA2 GLY A 18 -3.679 21.393 14.644 1.00 24.34 H new ATOM 0 HA3 GLY A 18 -5.036 21.709 15.707 1.00 24.34 H new ATOM 245 N TYR A 19 -4.824 18.600 14.876 1.00 11.04 N ATOM 246 CA TYR A 19 -4.699 17.238 15.382 1.00 42.12 C ATOM 247 C TYR A 19 -3.269 16.953 15.832 1.00 12.52 C ATOM 248 O TYR A 19 -2.415 17.841 15.826 1.00 13.24 O ATOM 249 CB TYR A 19 -5.117 16.233 14.307 1.00 24.44 C ATOM 250 CG TYR A 19 -5.684 14.948 14.868 1.00 24.00 C ATOM 251 CD1 TYR A 19 -6.943 14.919 15.454 1.00 23.35 C ATOM 252 CD2 TYR A 19 -4.960 13.763 14.810 1.00 12.02 C ATOM 253 CE1 TYR A 19 -7.464 13.747 15.969 1.00 52.44 C ATOM 254 CE2 TYR A 19 -5.474 12.587 15.320 1.00 34.45 C ATOM 255 CZ TYR A 19 -6.726 12.584 15.899 1.00 14.01 C ATOM 256 OH TYR A 19 -7.243 11.415 16.409 1.00 60.12 O ATOM 0 H TYR A 19 -5.206 18.666 13.933 1.00 11.04 H new ATOM 0 HA TYR A 19 -5.359 17.135 16.243 1.00 42.12 H new ATOM 0 HB2 TYR A 19 -5.861 16.696 13.658 1.00 24.44 H new ATOM 0 HB3 TYR A 19 -4.253 15.998 13.685 1.00 24.44 H new ATOM 0 HD1 TYR A 19 -7.525 15.827 15.508 1.00 23.35 H new ATOM 0 HD2 TYR A 19 -3.979 13.762 14.358 1.00 12.02 H new ATOM 0 HE1 TYR A 19 -8.444 13.742 16.424 1.00 52.44 H new ATOM 0 HE2 TYR A 19 -4.899 11.675 15.266 1.00 34.45 H new ATOM 0 HH TYR A 19 -6.598 10.688 16.279 1.00 60.12 H new ATOM 266 N LEU A 20 -3.016 15.709 16.222 1.00 45.13 N ATOM 267 CA LEU A 20 -1.689 15.305 16.675 1.00 32.32 C ATOM 268 C LEU A 20 -0.736 15.145 15.495 1.00 5.55 C ATOM 269 O LEU A 20 -0.023 14.147 15.390 1.00 61.23 O ATOM 270 CB LEU A 20 -1.774 13.993 17.458 1.00 72.04 C ATOM 271 CG LEU A 20 -0.875 13.887 18.690 1.00 50.12 C ATOM 272 CD1 LEU A 20 -0.990 12.506 19.317 1.00 5.41 C ATOM 273 CD2 LEU A 20 0.570 14.190 18.323 1.00 64.00 C ATOM 0 H LEU A 20 -3.711 14.963 16.234 1.00 45.13 H new ATOM 0 HA LEU A 20 -1.301 16.087 17.328 1.00 32.32 H new ATOM 0 HB2 LEU A 20 -2.807 13.848 17.773 1.00 72.04 H new ATOM 0 HB3 LEU A 20 -1.529 13.173 16.782 1.00 72.04 H new ATOM 0 HG LEU A 20 -1.205 14.624 19.422 1.00 50.12 H new ATOM 0 HD11 LEU A 20 -0.343 12.449 20.193 1.00 5.41 H new ATOM 0 HD12 LEU A 20 -2.023 12.327 19.616 1.00 5.41 H new ATOM 0 HD13 LEU A 20 -0.687 11.751 18.592 1.00 5.41 H new ATOM 0 HD21 LEU A 20 1.196 14.110 19.212 1.00 64.00 H new ATOM 0 HD22 LEU A 20 0.912 13.477 17.573 1.00 64.00 H new ATOM 0 HD23 LEU A 20 0.639 15.201 17.921 1.00 64.00 H new ATOM 285 N CYS A 21 -0.726 16.137 14.611 1.00 4.43 N ATOM 286 CA CYS A 21 0.141 16.110 13.440 1.00 65.53 C ATOM 287 C CYS A 21 1.441 16.864 13.707 1.00 72.05 C ATOM 288 O CYS A 21 1.775 17.154 14.856 1.00 1.11 O ATOM 289 CB CYS A 21 -0.576 16.718 12.233 1.00 12.45 C ATOM 290 SG CYS A 21 -0.711 15.597 10.805 1.00 74.35 S ATOM 0 H CYS A 21 -1.310 16.970 14.684 1.00 4.43 H new ATOM 0 HA CYS A 21 0.383 15.070 13.223 1.00 65.53 H new ATOM 0 HB2 CYS A 21 -1.577 17.025 12.536 1.00 12.45 H new ATOM 0 HB3 CYS A 21 -0.045 17.619 11.925 1.00 12.45 H new HETATM 295 N DBB A 22 2.163 17.176 12.643 1.00 30.04 N HETATM 296 CA DBB A 22 3.426 17.887 12.755 1.00 74.24 C HETATM 297 C DBB A 22 4.520 16.966 13.262 1.00 73.34 C HETATM 298 O DBB A 22 5.356 17.368 14.071 1.00 53.23 O HETATM 299 CB DBB A 22 3.843 18.484 11.395 1.00 52.35 C HETATM 300 CG DBB A 22 2.661 19.263 10.818 1.00 13.44 C HETATM 0 HG3 DBB A 22 1.814 18.591 10.683 1.00 13.44 H new HETATM 0 HG2 DBB A 22 2.383 20.063 11.504 1.00 13.44 H new HETATM 0 HG1 DBB A 22 2.942 19.691 9.856 1.00 13.44 H new HETATM 0 HB2 DBB A 22 4.143 17.691 10.710 1.00 52.35 H new HETATM 0 HA DBB A 22 3.286 18.698 13.469 1.00 74.24 H new ATOM 307 N VAL A 23 4.503 15.720 12.799 1.00 74.32 N ATOM 308 CA VAL A 23 5.488 14.733 13.224 1.00 31.31 C ATOM 309 C VAL A 23 6.108 14.024 12.025 1.00 21.44 C ATOM 310 O VAL A 23 5.439 13.788 11.019 1.00 72.25 O ATOM 311 CB VAL A 23 4.862 13.682 14.161 1.00 52.25 C ATOM 312 CG1 VAL A 23 5.946 12.894 14.879 1.00 31.42 C ATOM 313 CG2 VAL A 23 3.926 14.348 15.158 1.00 51.43 C ATOM 0 H VAL A 23 3.818 15.370 12.129 1.00 74.32 H new ATOM 0 HA VAL A 23 6.265 15.274 13.765 1.00 31.31 H new ATOM 0 HB VAL A 23 4.278 12.985 13.559 1.00 52.25 H new ATOM 0 HG11 VAL A 23 5.485 12.157 15.536 1.00 31.42 H new ATOM 0 HG12 VAL A 23 6.572 12.386 14.146 1.00 31.42 H new ATOM 0 HG13 VAL A 23 6.559 13.574 15.470 1.00 31.42 H new ATOM 0 HG21 VAL A 23 3.493 13.591 15.812 1.00 51.43 H new ATOM 0 HG22 VAL A 23 4.484 15.068 15.756 1.00 51.43 H new ATOM 0 HG23 VAL A 23 3.129 14.863 14.621 1.00 51.43 H new HETATM 323 N DBB A 24 7.382 13.688 12.141 1.00 2.31 N HETATM 324 CA DBB A 24 8.099 13.015 11.071 1.00 20.23 C HETATM 325 C DBB A 24 8.472 13.993 9.973 1.00 54.20 C HETATM 326 O DBB A 24 8.138 15.176 10.044 1.00 0.22 O HETATM 327 CB DBB A 24 9.374 12.331 11.608 1.00 40.20 C HETATM 328 CG DBB A 24 9.152 11.964 13.075 1.00 22.40 C HETATM 0 HG3 DBB A 24 8.947 12.868 13.649 1.00 22.40 H new HETATM 0 HG2 DBB A 24 8.305 11.283 13.155 1.00 22.40 H new HETATM 0 HG1 DBB A 24 10.046 11.479 13.468 1.00 22.40 H new HETATM 0 HB2 DBB A 24 10.230 12.998 11.511 1.00 40.20 H new HETATM 0 HA DBB A 24 7.437 12.254 10.658 1.00 20.23 H new ATOM 335 N LYS A 25 9.182 13.503 8.963 1.00 22.31 N ATOM 336 CA LYS A 25 9.620 14.344 7.855 1.00 33.42 C ATOM 337 C LYS A 25 8.720 15.567 7.712 1.00 33.21 C ATOM 338 O LYS A 25 9.184 16.653 7.367 1.00 23.25 O ATOM 339 CB LYS A 25 9.622 13.543 6.551 1.00 50.54 C ATOM 340 CG LYS A 25 11.009 13.331 5.970 1.00 63.20 C ATOM 341 CD LYS A 25 11.701 14.652 5.681 1.00 44.20 C ATOM 342 CE LYS A 25 11.239 15.246 4.360 1.00 53.55 C ATOM 343 NZ LYS A 25 9.817 15.685 4.416 1.00 34.31 N ATOM 0 H LYS A 25 9.467 12.526 8.889 1.00 22.31 H new ATOM 0 HA LYS A 25 10.634 14.684 8.067 1.00 33.42 H new ATOM 0 HB2 LYS A 25 9.160 12.572 6.730 1.00 50.54 H new ATOM 0 HB3 LYS A 25 9.004 14.059 5.816 1.00 50.54 H new ATOM 0 HG2 LYS A 25 11.611 12.749 6.667 1.00 63.20 H new ATOM 0 HG3 LYS A 25 10.934 12.750 5.051 1.00 63.20 H new ATOM 0 HD2 LYS A 25 11.497 15.355 6.488 1.00 44.20 H new ATOM 0 HD3 LYS A 25 12.780 14.501 5.655 1.00 44.20 H new ATOM 0 HE2 LYS A 25 11.871 16.096 4.103 1.00 53.55 H new ATOM 0 HE3 LYS A 25 11.360 14.507 3.568 1.00 53.55 H new ATOM 0 HZ1 LYS A 25 9.668 16.466 3.746 1.00 34.31 H new ATOM 0 HZ2 LYS A 25 9.198 14.889 4.162 1.00 34.31 H new ATOM 0 HZ3 LYS A 25 9.591 16.007 5.379 1.00 34.31 H new ATOM 357 N GLU A 26 7.431 15.382 7.981 1.00 52.35 N ATOM 358 CA GLU A 26 6.467 16.472 7.882 1.00 41.22 C ATOM 359 C GLU A 26 6.961 17.705 8.633 1.00 44.23 C ATOM 360 O GLU A 26 6.946 18.817 8.103 1.00 73.32 O ATOM 361 CB GLU A 26 5.110 16.034 8.436 1.00 12.10 C ATOM 362 CG GLU A 26 4.784 14.575 8.166 1.00 62.24 C ATOM 363 CD GLU A 26 3.315 14.258 8.366 1.00 11.13 C ATOM 364 OE1 GLU A 26 2.764 14.639 9.420 1.00 53.42 O ATOM 365 OE2 GLU A 26 2.716 13.629 7.469 1.00 64.42 O ATOM 0 H GLU A 26 7.031 14.489 8.269 1.00 52.35 H new ATOM 0 HA GLU A 26 6.355 16.730 6.829 1.00 41.22 H new ATOM 0 HB2 GLU A 26 5.093 16.208 9.512 1.00 12.10 H new ATOM 0 HB3 GLU A 26 4.330 16.658 8.000 1.00 12.10 H new ATOM 0 HG2 GLU A 26 5.069 14.326 7.144 1.00 62.24 H new ATOM 0 HG3 GLU A 26 5.381 13.945 8.826 1.00 62.24 H new ATOM 372 N CYS A 27 7.400 17.501 9.870 1.00 34.24 N ATOM 373 CA CYS A 27 7.898 18.594 10.696 1.00 12.01 C ATOM 374 C CYS A 27 9.318 18.309 11.177 1.00 34.14 C ATOM 375 O CYS A 27 10.014 19.205 11.654 1.00 70.23 O ATOM 376 CB CYS A 27 6.975 18.816 11.897 1.00 65.55 C ATOM 377 SG CYS A 27 5.345 19.505 11.465 1.00 64.44 S ATOM 0 H CYS A 27 7.421 16.587 10.323 1.00 34.24 H new ATOM 0 HA CYS A 27 7.914 19.498 10.087 1.00 12.01 H new ATOM 0 HB2 CYS A 27 6.831 17.866 12.412 1.00 65.55 H new ATOM 0 HB3 CYS A 27 7.467 19.488 12.600 1.00 65.55 H new ATOM 382 N MET A 28 9.739 17.055 11.049 1.00 43.11 N ATOM 383 CA MET A 28 11.076 16.652 11.469 1.00 3.22 C ATOM 384 C MET A 28 11.788 15.888 10.358 1.00 45.14 C ATOM 385 O MET A 28 11.414 14.771 10.001 1.00 31.31 O ATOM 386 CB MET A 28 10.999 15.788 12.729 1.00 3.25 C ATOM 387 CG MET A 28 11.978 16.207 13.814 1.00 0.34 C ATOM 388 SD MET A 28 11.674 15.373 15.384 1.00 44.12 S ATOM 389 CE MET A 28 12.321 16.579 16.539 1.00 4.21 C ATOM 0 H MET A 28 9.174 16.301 10.658 1.00 43.11 H new ATOM 0 HA MET A 28 11.647 17.554 11.689 1.00 3.22 H new ATOM 0 HB2 MET A 28 9.986 15.832 13.129 1.00 3.25 H new ATOM 0 HB3 MET A 28 11.190 14.749 12.460 1.00 3.25 H new ATOM 0 HG2 MET A 28 12.994 15.992 13.484 1.00 0.34 H new ATOM 0 HG3 MET A 28 11.912 17.285 13.961 1.00 0.34 H new ATOM 0 HE1 MET A 28 12.205 16.207 17.557 1.00 4.21 H new ATOM 0 HE2 MET A 28 13.378 16.749 16.333 1.00 4.21 H new ATOM 0 HE3 MET A 28 11.775 17.516 16.431 1.00 4.21 H new ATOM 399 N PRO A 29 12.840 16.503 9.795 1.00 32.43 N ATOM 400 CA PRO A 29 13.626 15.898 8.716 1.00 21.20 C ATOM 401 C PRO A 29 14.453 14.710 9.197 1.00 51.03 C ATOM 402 O PRO A 29 14.995 13.953 8.392 1.00 45.02 O ATOM 403 CB PRO A 29 14.541 17.038 8.262 1.00 23.32 C ATOM 404 CG PRO A 29 14.661 17.925 9.453 1.00 31.52 C ATOM 405 CD PRO A 29 13.342 17.835 10.170 1.00 2.03 C ATOM 0 HA PRO A 29 12.992 15.500 7.923 1.00 21.20 H new ATOM 0 HB2 PRO A 29 15.515 16.663 7.948 1.00 23.32 H new ATOM 0 HB3 PRO A 29 14.116 17.572 7.412 1.00 23.32 H new ATOM 0 HG2 PRO A 29 15.479 17.604 10.098 1.00 31.52 H new ATOM 0 HG3 PRO A 29 14.874 18.952 9.155 1.00 31.52 H new ATOM 0 HD2 PRO A 29 13.464 17.929 11.249 1.00 2.03 H new ATOM 0 HD3 PRO A 29 12.659 18.625 9.856 1.00 2.03 H new ATOM 413 N SER A 30 14.544 14.553 10.513 1.00 23.43 N ATOM 414 CA SER A 30 15.308 13.458 11.101 1.00 1.21 C ATOM 415 C SER A 30 14.567 12.134 10.945 1.00 24.40 C ATOM 416 O SER A 30 14.946 11.123 11.539 1.00 51.34 O ATOM 417 CB SER A 30 15.577 13.734 12.582 1.00 63.33 C ATOM 418 OG SER A 30 14.567 13.167 13.398 1.00 71.12 O ATOM 0 H SER A 30 14.099 15.169 11.193 1.00 23.43 H new ATOM 0 HA SER A 30 16.259 13.386 10.573 1.00 1.21 H new ATOM 0 HB2 SER A 30 16.547 13.324 12.861 1.00 63.33 H new ATOM 0 HB3 SER A 30 15.625 14.810 12.752 1.00 63.33 H new ATOM 0 HG SER A 30 14.763 13.356 14.340 1.00 71.12 H new ATOM 424 N CYS A 31 13.509 12.146 10.142 1.00 71.02 N ATOM 425 CA CYS A 31 12.713 10.947 9.906 1.00 11.54 C ATOM 426 C CYS A 31 13.387 10.040 8.881 1.00 33.34 C ATOM 427 O CYS A 31 13.734 10.475 7.785 1.00 52.44 O ATOM 428 CB CYS A 31 11.311 11.327 9.424 1.00 4.23 C ATOM 429 SG CYS A 31 9.981 10.889 10.588 1.00 35.24 S ATOM 0 H CYS A 31 13.182 12.973 9.643 1.00 71.02 H new ATOM 0 HA CYS A 31 12.631 10.404 10.848 1.00 11.54 H new ATOM 0 HB2 CYS A 31 11.280 12.401 9.241 1.00 4.23 H new ATOM 0 HB3 CYS A 31 11.121 10.835 8.470 1.00 4.23 H new ATOM 434 N ASN A 32 13.568 8.775 9.248 1.00 50.12 N ATOM 435 CA ASN A 32 14.200 7.805 8.361 1.00 43.42 C ATOM 436 C ASN A 32 13.564 6.428 8.519 1.00 23.31 C ATOM 437 O ASN A 32 12.584 6.266 9.245 1.00 32.11 O ATOM 438 CB ASN A 32 15.701 7.723 8.648 1.00 32.21 C ATOM 439 CG ASN A 32 16.467 8.894 8.063 1.00 72.52 C ATOM 440 OD1 ASN A 32 16.872 9.806 8.782 1.00 3.45 O ATOM 441 ND2 ASN A 32 16.668 8.872 6.750 1.00 22.14 N ATOM 0 H ASN A 32 13.286 8.398 10.153 1.00 50.12 H new ATOM 0 HA ASN A 32 14.051 8.138 7.334 1.00 43.42 H new ATOM 0 HB2 ASN A 32 15.861 7.690 9.726 1.00 32.21 H new ATOM 0 HB3 ASN A 32 16.096 6.793 8.239 1.00 32.21 H new ATOM 0 HD21 ASN A 32 17.177 9.633 6.299 1.00 22.14 H new ATOM 0 HD22 ASN A 32 16.314 8.095 6.193 1.00 22.14 H new TER 448 ASN A 32