USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=5 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 HB2 : A 11 DAL CB : A 21 CYS SG :(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+ -132:sc= -0.919 (180deg=-2.83!) USER MOD Single : A 16 ASN : amide:sc= -0.86 K(o=-0.86,f=-5.2!) USER MOD Single : A 17 ASN :FLIP amide:sc= -3.57! C(o=-5.2!,f=-3.6!) 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 159:sc= -0.361 (180deg=-1.58!) USER MOD Single : A 30 SER OG : rot -53:sc= 0.0506 USER MOD Single : A 32 ASN : amide:sc=-0.00219 K(o=-0.0022,f=-0.58) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -1.578 5.626 15.866 1.00 22.34 C HETATM 2 C3 2KT A 1 -0.878 4.611 16.244 1.00 61.55 C HETATM 3 C2 2KT A 1 0.377 4.760 16.099 1.00 25.03 C HETATM 4 O3 2KT A 1 1.025 4.049 15.327 1.00 72.04 O HETATM 5 C1 2KT A 1 1.024 5.705 16.795 1.00 51.14 C HETATM 6 O1 2KT A 1 0.360 6.432 17.534 1.00 5.53 O HETATM 0 H43 2KT A 1 -1.291 6.503 16.447 1.00 22.34 H new HETATM 0 H42 2KT A 1 -1.399 5.818 14.808 1.00 22.34 H new HETATM 0 H41 2KT A 1 -2.636 5.417 16.023 1.00 22.34 H new HETATM 0 H32 2KT A 1 -1.090 4.409 17.294 1.00 61.55 H new HETATM 0 H31 2KT A 1 -1.196 3.734 15.680 1.00 61.55 H new ATOM 12 N ILE A 2 2.341 5.819 16.659 1.00 72.32 N ATOM 13 CA ILE A 2 3.099 6.828 17.387 1.00 41.42 C ATOM 14 C ILE A 2 2.543 8.225 17.130 1.00 34.25 C ATOM 15 O ILE A 2 1.702 8.415 16.250 1.00 45.21 O ATOM 16 CB ILE A 2 4.589 6.802 16.998 1.00 41.51 C ATOM 17 CG1 ILE A 2 4.789 7.431 15.617 1.00 22.32 C ATOM 18 CG2 ILE A 2 5.117 5.376 17.018 1.00 20.23 C ATOM 19 CD1 ILE A 2 4.159 6.636 14.495 1.00 53.52 C ATOM 0 HA ILE A 2 3.004 6.590 18.447 1.00 41.42 H new ATOM 0 HB ILE A 2 5.150 7.386 17.727 1.00 41.51 H new ATOM 0 HG12 ILE A 2 4.368 8.436 15.620 1.00 22.32 H new ATOM 0 HG13 ILE A 2 5.857 7.533 15.424 1.00 22.32 H new ATOM 0 HG21 ILE A 2 6.171 5.374 16.741 1.00 20.23 H new ATOM 0 HG22 ILE A 2 5.004 4.960 18.019 1.00 20.23 H new ATOM 0 HG23 ILE A 2 4.554 4.770 16.308 1.00 20.23 H new ATOM 0 HD11 ILE A 2 4.340 7.140 13.546 1.00 53.52 H new ATOM 0 HD12 ILE A 2 4.597 5.638 14.465 1.00 53.52 H new ATOM 0 HD13 ILE A 2 3.085 6.556 14.664 1.00 53.52 H new HETATM 31 N DBB A 3 3.015 9.191 17.900 1.00 41.34 N HETATM 32 CA DBB A 3 2.566 10.567 17.767 1.00 43.24 C HETATM 33 C DBB A 3 1.635 10.943 18.904 1.00 24.34 C HETATM 34 O DBB A 3 1.442 12.124 19.195 1.00 73.01 O HETATM 35 CB DBB A 3 3.766 11.537 17.739 1.00 12.42 C HETATM 36 CG DBB A 3 4.767 11.049 16.693 1.00 63.11 C HETATM 0 HG3 DBB A 3 5.107 10.047 16.955 1.00 63.11 H new HETATM 0 HG2 DBB A 3 4.288 11.025 15.714 1.00 63.11 H new HETATM 0 HG1 DBB A 3 5.621 11.726 16.663 1.00 63.11 H new HETATM 0 HB2 DBB A 3 4.238 11.583 18.721 1.00 12.42 H new HETATM 0 HA DBB A 3 2.025 10.647 16.824 1.00 43.24 H new ATOM 43 N LEU A 4 1.043 9.936 19.537 1.00 0.25 N ATOM 44 CA LEU A 4 0.110 10.166 20.635 1.00 30.01 C ATOM 45 C LEU A 4 0.471 11.436 21.400 1.00 74.34 C ATOM 46 O LEU A 4 1.627 11.610 21.796 1.00 3.21 O ATOM 47 CB LEU A 4 0.106 8.968 21.586 1.00 10.03 C ATOM 48 CG LEU A 4 -0.825 7.815 21.210 1.00 51.03 C ATOM 49 CD1 LEU A 4 -0.323 7.110 19.959 1.00 1.12 C ATOM 50 CD2 LEU A 4 -0.950 6.832 22.364 1.00 34.24 C ATOM 0 H LEU A 4 1.192 8.953 19.309 1.00 0.25 H new ATOM 0 HA LEU A 4 -0.887 10.290 20.212 1.00 30.01 H new ATOM 0 HB2 LEU A 4 1.122 8.580 21.654 1.00 10.03 H new ATOM 0 HB3 LEU A 4 -0.168 9.320 22.581 1.00 10.03 H new ATOM 0 HG LEU A 4 -1.813 8.225 21.000 1.00 51.03 H new ATOM 0 HD11 LEU A 4 -0.998 6.292 19.706 1.00 1.12 H new ATOM 0 HD12 LEU A 4 -0.286 7.819 19.132 1.00 1.12 H new ATOM 0 HD13 LEU A 4 0.676 6.713 20.141 1.00 1.12 H new ATOM 0 HD21 LEU A 4 -1.616 6.018 22.078 1.00 34.24 H new ATOM 0 HD22 LEU A 4 0.033 6.428 22.606 1.00 34.24 H new ATOM 0 HD23 LEU A 4 -1.356 7.344 23.236 1.00 34.24 H new HETATM 62 N DHA A 5 -0.520 12.303 21.599 1.00 65.22 N HETATM 63 CA DHA A 5 -0.311 13.475 22.277 1.00 2.52 C HETATM 64 CB DHA A 5 0.079 13.448 23.557 1.00 12.22 C HETATM 65 C DHA A 5 -0.541 14.713 21.636 1.00 21.24 C HETATM 66 O DHA A 5 -1.684 15.165 21.511 1.00 60.22 O HETATM 0 HB2 DHA A 5 0.245 14.381 24.096 1.00 12.22 H new HETATM 0 HB1 DHA A 5 0.231 12.493 24.061 1.00 12.22 H new HETATM 70 N DBU A 6 0.532 15.292 21.111 1.00 3.10 N HETATM 71 CA DBU A 6 0.396 16.460 20.421 1.00 22.21 C HETATM 72 CB DBU A 6 -0.012 17.576 21.045 1.00 35.21 C HETATM 73 CG DBU A 6 -0.316 17.520 22.514 1.00 64.42 C HETATM 74 C DBU A 6 0.706 16.488 18.935 1.00 44.21 C HETATM 75 O DBU A 6 0.750 17.549 18.311 1.00 74.11 O HETATM 0 HG3 DBU A 6 -1.115 16.800 22.693 1.00 64.42 H new HETATM 0 HG2 DBU A 6 0.577 17.214 23.059 1.00 64.42 H new HETATM 0 HG1 DBU A 6 -0.631 18.505 22.858 1.00 64.42 H new HETATM 0 HB DBU A 6 -0.121 18.510 20.493 1.00 35.21 H new ATOM 81 N CYS A 7 0.956 15.309 18.375 1.00 53.32 N ATOM 82 CA CYS A 7 1.303 15.191 16.964 1.00 74.43 C ATOM 83 C CYS A 7 0.117 15.566 16.079 1.00 44.12 C ATOM 84 O CYS A 7 0.184 16.522 15.307 1.00 43.20 O ATOM 85 CB CYS A 7 1.758 13.765 16.647 1.00 30.21 C ATOM 86 SG CYS A 7 3.311 13.281 17.467 1.00 45.25 S ATOM 0 H CYS A 7 0.925 14.422 18.877 1.00 53.32 H new ATOM 0 HA CYS A 7 2.121 15.881 16.758 1.00 74.43 H new ATOM 0 HB2 CYS A 7 0.972 13.070 16.942 1.00 30.21 H new ATOM 0 HB3 CYS A 7 1.883 13.666 15.569 1.00 30.21 H new ATOM 91 N ALA A 8 -0.967 14.806 16.197 1.00 4.35 N ATOM 92 CA ALA A 8 -2.167 15.060 15.411 1.00 51.12 C ATOM 93 C ALA A 8 -2.864 16.337 15.869 1.00 44.25 C ATOM 94 O ALA A 8 -3.911 16.708 15.338 1.00 12.12 O ATOM 95 CB ALA A 8 -3.118 13.876 15.502 1.00 13.15 C ATOM 0 H ALA A 8 -1.038 14.009 16.830 1.00 4.35 H new ATOM 0 HA ALA A 8 -1.868 15.193 14.371 1.00 51.12 H new ATOM 0 HB1 ALA A 8 -4.010 14.080 14.910 1.00 13.15 H new ATOM 0 HB2 ALA A 8 -2.625 12.983 15.119 1.00 13.15 H new ATOM 0 HB3 ALA A 8 -3.402 13.716 16.542 1.00 13.15 H new ATOM 101 N ILE A 9 -2.276 17.005 16.856 1.00 61.24 N ATOM 102 CA ILE A 9 -2.841 18.240 17.384 1.00 44.53 C ATOM 103 C ILE A 9 -2.198 19.461 16.733 1.00 25.34 C ATOM 104 O ILE A 9 -2.888 20.388 16.309 1.00 52.11 O ATOM 105 CB ILE A 9 -2.663 18.333 18.911 1.00 40.23 C ATOM 106 CG1 ILE A 9 -3.300 17.122 19.595 1.00 71.24 C ATOM 107 CG2 ILE A 9 -3.270 19.625 19.437 1.00 3.30 C ATOM 108 CD1 ILE A 9 -3.608 17.347 21.058 1.00 23.24 C ATOM 0 H ILE A 9 -1.409 16.711 17.306 1.00 61.24 H new ATOM 0 HA ILE A 9 -3.906 18.225 17.151 1.00 44.53 H new ATOM 0 HB ILE A 9 -1.597 18.336 19.138 1.00 40.23 H new ATOM 0 HG12 ILE A 9 -4.222 16.864 19.074 1.00 71.24 H new ATOM 0 HG13 ILE A 9 -2.630 16.267 19.500 1.00 71.24 H new ATOM 0 HG21 ILE A 9 -3.136 19.676 20.518 1.00 3.30 H new ATOM 0 HG22 ILE A 9 -2.775 20.476 18.969 1.00 3.30 H new ATOM 0 HG23 ILE A 9 -4.334 19.649 19.201 1.00 3.30 H new ATOM 0 HD11 ILE A 9 -4.058 16.447 21.478 1.00 23.24 H new ATOM 0 HD12 ILE A 9 -2.686 17.575 21.593 1.00 23.24 H new ATOM 0 HD13 ILE A 9 -4.303 18.181 21.160 1.00 23.24 H new ATOM 120 N LEU A 10 -0.871 19.453 16.657 1.00 54.33 N ATOM 121 CA LEU A 10 -0.134 20.559 16.056 1.00 65.03 C ATOM 122 C LEU A 10 0.199 20.263 14.597 1.00 72.32 C ATOM 123 O LEU A 10 1.146 20.817 14.036 1.00 73.34 O ATOM 124 CB LEU A 10 1.153 20.826 16.840 1.00 74.43 C ATOM 125 CG LEU A 10 1.470 22.293 17.129 1.00 3.01 C ATOM 126 CD1 LEU A 10 0.483 22.865 18.134 1.00 31.24 C ATOM 127 CD2 LEU A 10 2.897 22.440 17.638 1.00 61.45 C ATOM 0 H LEU A 10 -0.285 18.694 17.004 1.00 54.33 H new ATOM 0 HA LEU A 10 -0.766 21.446 16.093 1.00 65.03 H new ATOM 0 HB2 LEU A 10 1.093 20.294 17.789 1.00 74.43 H new ATOM 0 HB3 LEU A 10 1.988 20.397 16.286 1.00 74.43 H new ATOM 0 HG LEU A 10 1.377 22.854 16.199 1.00 3.01 H new ATOM 0 HD11 LEU A 10 0.725 23.910 18.327 1.00 31.24 H new ATOM 0 HD12 LEU A 10 -0.528 22.795 17.732 1.00 31.24 H new ATOM 0 HD13 LEU A 10 0.543 22.301 19.065 1.00 31.24 H new ATOM 0 HD21 LEU A 10 3.105 23.491 17.839 1.00 61.45 H new ATOM 0 HD22 LEU A 10 3.017 21.865 18.556 1.00 61.45 H new ATOM 0 HD23 LEU A 10 3.592 22.070 16.884 1.00 61.45 H new HETATM 139 N DAL A 11 -0.584 19.389 13.986 1.00 41.54 N HETATM 140 CA DAL A 11 -0.371 19.018 12.596 1.00 1.13 C HETATM 141 CB DAL A 11 1.049 18.491 12.409 1.00 55.51 C HETATM 142 C DAL A 11 -0.608 20.205 11.664 1.00 2.51 C HETATM 143 O DAL A 11 0.331 20.882 11.245 1.00 43.31 O HETATM 0 HB3 DAL A 11 1.764 19.265 12.687 1.00 55.51 H new HETATM 0 HA DAL A 11 -1.087 18.236 12.342 1.00 1.13 H new ATOM 148 N LYS A 12 -1.874 20.448 11.341 1.00 3.13 N ATOM 149 CA LYS A 12 -2.241 21.548 10.458 1.00 51.23 C ATOM 150 C LYS A 12 -3.754 21.620 10.279 1.00 52.41 C ATOM 151 O LYS A 12 -4.446 20.603 10.224 1.00 51.51 O ATOM 152 CB LYS A 12 -1.563 21.384 9.096 1.00 71.34 C ATOM 153 CG LYS A 12 -1.628 19.967 8.551 1.00 52.41 C ATOM 154 CD LYS A 12 -1.198 19.910 7.095 1.00 75.34 C ATOM 155 CE LYS A 12 0.091 20.682 6.863 1.00 41.31 C ATOM 156 NZ LYS A 12 -0.164 22.131 6.630 1.00 74.34 N ATOM 0 H LYS A 12 -2.663 19.897 11.678 1.00 3.13 H new ATOM 0 HA LYS A 12 -1.902 22.477 10.916 1.00 51.23 H new ATOM 0 HB2 LYS A 12 -2.032 22.061 8.382 1.00 71.34 H new ATOM 0 HB3 LYS A 12 -0.519 21.684 9.181 1.00 71.34 H new ATOM 0 HG2 LYS A 12 -0.987 19.317 9.147 1.00 52.41 H new ATOM 0 HG3 LYS A 12 -2.645 19.586 8.646 1.00 52.41 H new ATOM 0 HD2 LYS A 12 -1.060 18.871 6.796 1.00 75.34 H new ATOM 0 HD3 LYS A 12 -1.987 20.320 6.465 1.00 75.34 H new ATOM 0 HE2 LYS A 12 0.746 20.563 7.726 1.00 41.31 H new ATOM 0 HE3 LYS A 12 0.616 20.263 6.004 1.00 41.31 H new ATOM 0 HZ1 LYS A 12 0.367 22.447 5.793 1.00 74.34 H new ATOM 0 HZ2 LYS A 12 -1.181 22.284 6.473 1.00 74.34 H new ATOM 0 HZ3 LYS A 12 0.144 22.676 7.461 1.00 74.34 H new ATOM 170 N PRO A 13 -4.282 22.850 10.184 1.00 22.13 N ATOM 171 CA PRO A 13 -5.718 23.083 10.008 1.00 52.50 C ATOM 172 C PRO A 13 -6.209 22.660 8.628 1.00 53.12 C ATOM 173 O PRO A 13 -5.412 22.438 7.715 1.00 34.02 O ATOM 174 CB PRO A 13 -5.855 24.598 10.183 1.00 34.10 C ATOM 175 CG PRO A 13 -4.519 25.144 9.817 1.00 42.34 C ATOM 176 CD PRO A 13 -3.517 24.107 10.242 1.00 63.34 C ATOM 0 HA PRO A 13 -6.315 22.503 10.712 1.00 52.50 H new ATOM 0 HB2 PRO A 13 -6.637 25.002 9.540 1.00 34.10 H new ATOM 0 HB3 PRO A 13 -6.121 24.856 11.208 1.00 34.10 H new ATOM 0 HG2 PRO A 13 -4.455 25.332 8.745 1.00 42.34 H new ATOM 0 HG3 PRO A 13 -4.335 26.094 10.319 1.00 42.34 H new ATOM 0 HD2 PRO A 13 -2.655 24.084 9.575 1.00 63.34 H new ATOM 0 HD3 PRO A 13 -3.139 24.301 11.246 1.00 63.34 H new ATOM 184 N LEU A 14 -7.525 22.550 8.481 1.00 10.42 N ATOM 185 CA LEU A 14 -8.123 22.154 7.211 1.00 61.01 C ATOM 186 C LEU A 14 -7.337 21.014 6.571 1.00 4.13 C ATOM 187 O LEU A 14 -6.490 20.394 7.213 1.00 70.30 O ATOM 188 CB LEU A 14 -8.180 23.348 6.257 1.00 45.14 C ATOM 189 CG LEU A 14 -6.832 23.946 5.849 1.00 75.23 C ATOM 190 CD1 LEU A 14 -6.069 22.981 4.955 1.00 22.45 C ATOM 191 CD2 LEU A 14 -7.032 25.281 5.146 1.00 32.04 C ATOM 0 H LEU A 14 -8.198 22.730 9.226 1.00 10.42 H new ATOM 0 HA LEU A 14 -9.137 21.806 7.408 1.00 61.01 H new ATOM 0 HB2 LEU A 14 -8.707 23.041 5.354 1.00 45.14 H new ATOM 0 HB3 LEU A 14 -8.777 24.132 6.723 1.00 45.14 H new ATOM 0 HG LEU A 14 -6.244 24.117 6.751 1.00 75.23 H new ATOM 0 HD11 LEU A 14 -5.113 23.423 4.675 1.00 22.45 H new ATOM 0 HD12 LEU A 14 -5.894 22.049 5.492 1.00 22.45 H new ATOM 0 HD13 LEU A 14 -6.652 22.779 4.057 1.00 22.45 H new ATOM 0 HD21 LEU A 14 -6.063 25.692 4.863 1.00 32.04 H new ATOM 0 HD22 LEU A 14 -7.639 25.134 4.253 1.00 32.04 H new ATOM 0 HD23 LEU A 14 -7.538 25.974 5.818 1.00 32.04 H new ATOM 203 N GLY A 15 -7.622 20.745 5.301 1.00 43.24 N ATOM 204 CA GLY A 15 -6.931 19.682 4.594 1.00 32.15 C ATOM 205 C GLY A 15 -7.770 18.425 4.474 1.00 15.44 C ATOM 206 O GLY A 15 -8.986 18.463 4.657 1.00 14.42 O ATOM 0 H GLY A 15 -8.319 21.244 4.749 1.00 43.24 H new ATOM 0 HA2 GLY A 15 -6.659 20.030 3.598 1.00 32.15 H new ATOM 0 HA3 GLY A 15 -6.003 19.447 5.115 1.00 32.15 H new ATOM 210 N ASN A 16 -7.120 17.309 4.164 1.00 20.43 N ATOM 211 CA ASN A 16 -7.815 16.035 4.017 1.00 31.15 C ATOM 212 C ASN A 16 -7.746 15.226 5.309 1.00 73.40 C ATOM 213 O ASN A 16 -6.687 14.726 5.684 1.00 22.24 O ATOM 214 CB ASN A 16 -7.210 15.230 2.865 1.00 15.03 C ATOM 215 CG ASN A 16 -7.976 13.950 2.590 1.00 24.24 C ATOM 216 OD1 ASN A 16 -8.291 13.193 3.508 1.00 31.25 O ATOM 217 ND2 ASN A 16 -8.277 13.702 1.321 1.00 13.11 N ATOM 0 H ASN A 16 -6.113 17.260 4.010 1.00 20.43 H new ATOM 0 HA ASN A 16 -8.862 16.244 3.795 1.00 31.15 H new ATOM 0 HB2 ASN A 16 -7.197 15.843 1.964 1.00 15.03 H new ATOM 0 HB3 ASN A 16 -6.174 14.987 3.100 1.00 15.03 H new ATOM 0 HD21 ASN A 16 -8.790 12.855 1.075 1.00 13.11 H new ATOM 0 HD22 ASN A 16 -7.996 14.358 0.592 1.00 13.11 H new ATOM 224 N ASN A 17 -8.884 15.101 5.984 1.00 75.20 N ATOM 225 CA ASN A 17 -8.954 14.352 7.234 1.00 42.14 C ATOM 226 C ASN A 17 -7.849 14.788 8.191 1.00 11.52 C ATOM 227 O ASN A 17 -8.057 15.649 9.045 1.00 15.12 O ATOM 228 CB ASN A 17 -8.843 12.851 6.960 1.00 71.12 C ATOM 229 CG ASN A 17 -8.212 12.097 8.115 1.00 41.54 C ATOM 230 OD1 ASN A 17 -8.473 12.556 9.333 1.00 31.11 O flip ATOM 231 ND2 ASN A 17 -7.498 11.115 7.913 1.00 32.12 N flip ATOM 0 H ASN A 17 -9.770 15.509 5.687 1.00 75.20 H new ATOM 0 HA ASN A 17 -9.917 14.559 7.700 1.00 42.14 H new ATOM 0 HB2 ASN A 17 -9.836 12.446 6.764 1.00 71.12 H new ATOM 0 HB3 ASN A 17 -8.251 12.692 6.059 1.00 71.12 H new ATOM 0 HD21 ASN A 17 -7.325 10.798 6.959 1.00 32.12 H new ATOM 0 HD22 ASN A 17 -7.079 10.618 8.699 1.00 32.12 H new ATOM 238 N GLY A 18 -6.672 14.188 8.041 1.00 11.15 N ATOM 239 CA GLY A 18 -5.552 14.528 8.899 1.00 63.11 C ATOM 240 C GLY A 18 -4.922 13.308 9.541 1.00 32.42 C ATOM 241 O GLY A 18 -5.291 12.922 10.651 1.00 71.43 O ATOM 0 H GLY A 18 -6.474 13.473 7.341 1.00 11.15 H new ATOM 0 HA2 GLY A 18 -4.799 15.057 8.315 1.00 63.11 H new ATOM 0 HA3 GLY A 18 -5.890 15.211 9.678 1.00 63.11 H new ATOM 245 N TYR A 19 -3.971 12.698 8.843 1.00 71.23 N ATOM 246 CA TYR A 19 -3.292 11.511 9.350 1.00 40.42 C ATOM 247 C TYR A 19 -2.462 11.845 10.586 1.00 54.10 C ATOM 248 O TYR A 19 -2.512 12.964 11.098 1.00 0.22 O ATOM 249 CB TYR A 19 -2.395 10.910 8.267 1.00 63.20 C ATOM 250 CG TYR A 19 -2.223 9.412 8.386 1.00 2.30 C ATOM 251 CD1 TYR A 19 -3.324 8.565 8.395 1.00 1.21 C ATOM 252 CD2 TYR A 19 -0.959 8.845 8.489 1.00 63.55 C ATOM 253 CE1 TYR A 19 -3.171 7.197 8.505 1.00 74.45 C ATOM 254 CE2 TYR A 19 -0.797 7.477 8.597 1.00 64.12 C ATOM 255 CZ TYR A 19 -1.906 6.657 8.605 1.00 41.21 C ATOM 256 OH TYR A 19 -1.750 5.294 8.713 1.00 43.34 O ATOM 0 H TYR A 19 -3.652 13.006 7.924 1.00 71.23 H new ATOM 0 HA TYR A 19 -4.051 10.781 9.631 1.00 40.42 H new ATOM 0 HB2 TYR A 19 -2.815 11.142 7.289 1.00 63.20 H new ATOM 0 HB3 TYR A 19 -1.415 11.385 8.314 1.00 63.20 H new ATOM 0 HD1 TYR A 19 -4.316 8.983 8.315 1.00 1.21 H new ATOM 0 HD2 TYR A 19 -0.088 9.484 8.485 1.00 63.55 H new ATOM 0 HE1 TYR A 19 -4.038 6.553 8.513 1.00 74.45 H new ATOM 0 HE2 TYR A 19 0.193 7.052 8.675 1.00 64.12 H new ATOM 0 HH TYR A 19 -0.796 5.078 8.773 1.00 43.34 H new ATOM 266 N LEU A 20 -1.700 10.866 11.060 1.00 4.31 N ATOM 267 CA LEU A 20 -0.857 11.054 12.236 1.00 12.22 C ATOM 268 C LEU A 20 0.294 12.009 11.935 1.00 72.32 C ATOM 269 O LEU A 20 1.048 11.807 10.983 1.00 44.32 O ATOM 270 CB LEU A 20 -0.308 9.709 12.714 1.00 5.13 C ATOM 271 CG LEU A 20 0.369 9.710 14.085 1.00 22.35 C ATOM 272 CD1 LEU A 20 1.863 9.957 13.943 1.00 10.05 C ATOM 273 CD2 LEU A 20 -0.263 10.756 14.992 1.00 42.13 C ATOM 0 H LEU A 20 -1.648 9.934 10.649 1.00 4.31 H new ATOM 0 HA LEU A 20 -1.469 11.491 13.025 1.00 12.22 H new ATOM 0 HB2 LEU A 20 -1.128 8.992 12.737 1.00 5.13 H new ATOM 0 HB3 LEU A 20 0.410 9.349 11.977 1.00 5.13 H new ATOM 0 HG LEU A 20 0.226 8.730 14.540 1.00 22.35 H new ATOM 0 HD11 LEU A 20 2.328 9.954 14.929 1.00 10.05 H new ATOM 0 HD12 LEU A 20 2.305 9.171 13.331 1.00 10.05 H new ATOM 0 HD13 LEU A 20 2.028 10.923 13.467 1.00 10.05 H new ATOM 0 HD21 LEU A 20 0.232 10.742 15.963 1.00 42.13 H new ATOM 0 HD22 LEU A 20 -0.152 11.743 14.542 1.00 42.13 H new ATOM 0 HD23 LEU A 20 -1.322 10.533 15.121 1.00 42.13 H new ATOM 285 N CYS A 21 0.424 13.047 12.753 1.00 11.42 N ATOM 286 CA CYS A 21 1.484 14.033 12.576 1.00 33.24 C ATOM 287 C CYS A 21 2.768 13.580 13.265 1.00 11.12 C ATOM 288 O CYS A 21 2.900 12.416 13.647 1.00 3.41 O ATOM 289 CB CYS A 21 1.045 15.389 13.132 1.00 42.45 C ATOM 290 SG CYS A 21 1.118 16.748 11.920 1.00 63.53 S ATOM 0 H CYS A 21 -0.192 13.228 13.546 1.00 11.42 H new ATOM 0 HA CYS A 21 1.680 14.132 11.508 1.00 33.24 H new ATOM 0 HB2 CYS A 21 0.024 15.304 13.505 1.00 42.45 H new ATOM 0 HB3 CYS A 21 1.676 15.642 13.984 1.00 42.45 H new HETATM 295 N DBB A 22 3.704 14.502 13.419 1.00 74.02 N HETATM 296 CA DBB A 22 4.978 14.205 14.051 1.00 31.40 C HETATM 297 C DBB A 22 5.819 13.300 13.170 1.00 74.23 C HETATM 298 O DBB A 22 6.551 12.444 13.665 1.00 24.41 O HETATM 299 CB DBB A 22 5.758 15.501 14.353 1.00 24.03 C HETATM 300 CG DBB A 22 4.851 16.447 15.139 1.00 11.23 C HETATM 0 HG3 DBB A 22 3.965 16.678 14.547 1.00 11.23 H new HETATM 0 HG2 DBB A 22 4.550 15.971 16.072 1.00 11.23 H new HETATM 0 HG1 DBB A 22 5.390 17.368 15.360 1.00 11.23 H new HETATM 0 HB2 DBB A 22 6.082 15.972 13.425 1.00 24.03 H new HETATM 0 HA DBB A 22 4.768 13.692 14.990 1.00 31.40 H new ATOM 307 N VAL A 23 5.698 13.477 11.858 1.00 51.12 N ATOM 308 CA VAL A 23 6.437 12.658 10.904 1.00 10.14 C ATOM 309 C VAL A 23 7.183 13.526 9.897 1.00 22.22 C ATOM 310 O VAL A 23 6.708 14.596 9.514 1.00 34.34 O ATOM 311 CB VAL A 23 5.502 11.698 10.145 1.00 14.52 C ATOM 312 CG1 VAL A 23 6.305 10.616 9.440 1.00 13.03 C ATOM 313 CG2 VAL A 23 4.483 11.085 11.095 1.00 44.33 C ATOM 0 H VAL A 23 5.095 14.180 11.431 1.00 51.12 H new ATOM 0 HA VAL A 23 7.156 12.074 11.479 1.00 10.14 H new ATOM 0 HB VAL A 23 4.962 12.267 9.388 1.00 14.52 H new ATOM 0 HG11 VAL A 23 5.627 9.947 8.909 1.00 13.03 H new ATOM 0 HG12 VAL A 23 6.991 11.077 8.729 1.00 13.03 H new ATOM 0 HG13 VAL A 23 6.873 10.047 10.176 1.00 13.03 H new ATOM 0 HG21 VAL A 23 3.830 10.409 10.542 1.00 44.33 H new ATOM 0 HG22 VAL A 23 5.002 10.530 11.876 1.00 44.33 H new ATOM 0 HG23 VAL A 23 3.886 11.876 11.548 1.00 44.33 H new HETATM 323 N DBB A 24 8.347 13.060 9.475 1.00 75.33 N HETATM 324 CA DBB A 24 9.165 13.789 8.521 1.00 60.04 C HETATM 325 C DBB A 24 9.885 14.940 9.198 1.00 50.45 C HETATM 326 O DBB A 24 9.715 15.172 10.395 1.00 41.13 O HETATM 327 CB DBB A 24 10.197 12.856 7.854 1.00 70.53 C HETATM 328 CG DBB A 24 9.638 11.433 7.846 1.00 72.00 C HETATM 0 HG3 DBB A 24 9.454 11.109 8.870 1.00 72.00 H new HETATM 0 HG2 DBB A 24 8.704 11.412 7.285 1.00 72.00 H new HETATM 0 HG1 DBB A 24 10.358 10.762 7.377 1.00 72.00 H new HETATM 0 HB2 DBB A 24 11.142 12.888 8.397 1.00 70.53 H new HETATM 0 HA DBB A 24 8.501 14.187 7.754 1.00 60.04 H new ATOM 335 N LYS A 25 10.706 15.652 8.433 1.00 4.45 N ATOM 336 CA LYS A 25 11.472 16.772 8.968 1.00 13.34 C ATOM 337 C LYS A 25 10.802 17.343 10.215 1.00 63.24 C ATOM 338 O LYS A 25 11.476 17.776 11.149 1.00 65.44 O ATOM 339 CB LYS A 25 11.620 17.867 7.910 1.00 51.34 C ATOM 340 CG LYS A 25 13.051 18.074 7.445 1.00 41.21 C ATOM 341 CD LYS A 25 13.110 18.470 5.979 1.00 33.00 C ATOM 342 CE LYS A 25 14.201 19.498 5.722 1.00 12.15 C ATOM 343 NZ LYS A 25 14.280 19.876 4.284 1.00 32.02 N ATOM 0 H LYS A 25 10.858 15.473 7.440 1.00 4.45 H new ATOM 0 HA LYS A 25 12.461 16.405 9.243 1.00 13.34 H new ATOM 0 HB2 LYS A 25 11.000 17.615 7.050 1.00 51.34 H new ATOM 0 HB3 LYS A 25 11.239 18.805 8.314 1.00 51.34 H new ATOM 0 HG2 LYS A 25 13.523 18.847 8.051 1.00 41.21 H new ATOM 0 HG3 LYS A 25 13.620 17.157 7.598 1.00 41.21 H new ATOM 0 HD2 LYS A 25 13.292 17.585 5.369 1.00 33.00 H new ATOM 0 HD3 LYS A 25 12.146 18.876 5.672 1.00 33.00 H new ATOM 0 HE2 LYS A 25 14.010 20.388 6.321 1.00 12.15 H new ATOM 0 HE3 LYS A 25 15.161 19.097 6.045 1.00 12.15 H new ATOM 0 HZ1 LYS A 25 15.035 20.578 4.151 1.00 32.02 H new ATOM 0 HZ2 LYS A 25 14.488 19.031 3.714 1.00 32.02 H new ATOM 0 HZ3 LYS A 25 13.372 20.283 3.982 1.00 32.02 H new ATOM 357 N GLU A 26 9.473 17.338 10.222 1.00 51.44 N ATOM 358 CA GLU A 26 8.714 17.855 11.354 1.00 10.33 C ATOM 359 C GLU A 26 9.217 17.257 12.665 1.00 73.42 C ATOM 360 O GLU A 26 9.468 17.975 13.633 1.00 61.12 O ATOM 361 CB GLU A 26 7.225 17.551 11.180 1.00 15.21 C ATOM 362 CG GLU A 26 6.757 17.608 9.736 1.00 74.24 C ATOM 363 CD GLU A 26 5.246 17.651 9.613 1.00 32.11 C ATOM 364 OE1 GLU A 26 4.647 18.668 10.022 1.00 31.31 O ATOM 365 OE2 GLU A 26 4.663 16.669 9.109 1.00 74.22 O ATOM 0 H GLU A 26 8.900 16.982 9.457 1.00 51.44 H new ATOM 0 HA GLU A 26 8.855 18.935 11.390 1.00 10.33 H new ATOM 0 HB2 GLU A 26 7.016 16.560 11.582 1.00 15.21 H new ATOM 0 HB3 GLU A 26 6.646 18.262 11.769 1.00 15.21 H new ATOM 0 HG2 GLU A 26 7.182 18.489 9.255 1.00 74.24 H new ATOM 0 HG3 GLU A 26 7.137 16.738 9.200 1.00 74.24 H new ATOM 372 N CYS A 27 9.360 15.936 12.688 1.00 25.22 N ATOM 373 CA CYS A 27 9.832 15.238 13.879 1.00 52.35 C ATOM 374 C CYS A 27 11.075 14.410 13.567 1.00 32.31 C ATOM 375 O CYS A 27 11.791 13.982 14.472 1.00 12.20 O ATOM 376 CB CYS A 27 8.730 14.335 14.436 1.00 53.12 C ATOM 377 SG CYS A 27 7.346 15.238 15.204 1.00 60.45 S ATOM 0 H CYS A 27 9.156 15.327 11.896 1.00 25.22 H new ATOM 0 HA CYS A 27 10.094 15.985 14.628 1.00 52.35 H new ATOM 0 HB2 CYS A 27 8.341 13.714 13.629 1.00 53.12 H new ATOM 0 HB3 CYS A 27 9.165 13.662 15.175 1.00 53.12 H new ATOM 382 N MET A 28 11.324 14.188 12.281 1.00 70.43 N ATOM 383 CA MET A 28 12.481 13.412 11.850 1.00 61.33 C ATOM 384 C MET A 28 13.290 14.176 10.807 1.00 63.03 C ATOM 385 O MET A 28 12.835 14.419 9.689 1.00 62.32 O ATOM 386 CB MET A 28 12.035 12.064 11.279 1.00 54.31 C ATOM 387 CG MET A 28 10.759 11.530 11.910 1.00 60.23 C ATOM 388 SD MET A 28 10.351 9.865 11.349 1.00 43.55 S ATOM 389 CE MET A 28 11.925 9.039 11.567 1.00 45.41 C ATOM 0 H MET A 28 10.741 14.534 11.519 1.00 70.43 H new ATOM 0 HA MET A 28 13.114 13.238 12.720 1.00 61.33 H new ATOM 0 HB2 MET A 28 11.884 12.166 10.204 1.00 54.31 H new ATOM 0 HB3 MET A 28 12.834 11.336 11.422 1.00 54.31 H new ATOM 0 HG2 MET A 28 10.868 11.527 12.995 1.00 60.23 H new ATOM 0 HG3 MET A 28 9.933 12.201 11.674 1.00 60.23 H new ATOM 0 HE1 MET A 28 11.766 7.962 11.628 1.00 45.41 H new ATOM 0 HE2 MET A 28 12.573 9.262 10.720 1.00 45.41 H new ATOM 0 HE3 MET A 28 12.395 9.389 12.486 1.00 45.41 H new ATOM 399 N PRO A 29 14.519 14.565 11.178 1.00 11.33 N ATOM 400 CA PRO A 29 15.417 15.308 10.289 1.00 71.43 C ATOM 401 C PRO A 29 15.930 14.451 9.137 1.00 64.43 C ATOM 402 O PRO A 29 16.473 14.967 8.160 1.00 51.20 O ATOM 403 CB PRO A 29 16.571 15.714 11.208 1.00 10.24 C ATOM 404 CG PRO A 29 16.566 14.696 12.296 1.00 71.45 C ATOM 405 CD PRO A 29 15.126 14.310 12.495 1.00 1.44 C ATOM 0 HA PRO A 29 14.915 16.152 9.815 1.00 71.43 H new ATOM 0 HB2 PRO A 29 17.521 15.717 10.673 1.00 10.24 H new ATOM 0 HB3 PRO A 29 16.426 16.719 11.605 1.00 10.24 H new ATOM 0 HG2 PRO A 29 17.168 13.830 12.023 1.00 71.45 H new ATOM 0 HG3 PRO A 29 16.991 15.103 13.213 1.00 71.45 H new ATOM 0 HD2 PRO A 29 15.027 13.265 12.787 1.00 1.44 H new ATOM 0 HD3 PRO A 29 14.655 14.906 13.277 1.00 1.44 H new ATOM 413 N SER A 30 15.755 13.138 9.257 1.00 3.55 N ATOM 414 CA SER A 30 16.204 12.209 8.227 1.00 2.42 C ATOM 415 C SER A 30 15.227 12.184 7.055 1.00 5.24 C ATOM 416 O SER A 30 15.107 11.180 6.354 1.00 61.44 O ATOM 417 CB SER A 30 16.356 10.803 8.810 1.00 74.11 C ATOM 418 OG SER A 30 17.231 10.016 8.021 1.00 24.25 O ATOM 0 H SER A 30 15.305 12.694 10.058 1.00 3.55 H new ATOM 0 HA SER A 30 17.173 12.550 7.862 1.00 2.42 H new ATOM 0 HB2 SER A 30 16.739 10.868 9.829 1.00 74.11 H new ATOM 0 HB3 SER A 30 15.380 10.322 8.866 1.00 74.11 H new ATOM 0 HG SER A 30 16.933 10.032 7.088 1.00 24.25 H new ATOM 424 N CYS A 31 14.531 13.297 6.850 1.00 43.23 N ATOM 425 CA CYS A 31 13.564 13.405 5.764 1.00 2.32 C ATOM 426 C CYS A 31 14.213 13.992 4.514 1.00 40.20 C ATOM 427 O CYS A 31 15.126 14.812 4.603 1.00 63.43 O ATOM 428 CB CYS A 31 12.380 14.274 6.193 1.00 32.30 C ATOM 429 SG CYS A 31 10.776 13.409 6.168 1.00 44.22 S ATOM 0 H CYS A 31 14.619 14.137 7.422 1.00 43.23 H new ATOM 0 HA CYS A 31 13.205 12.403 5.529 1.00 2.32 H new ATOM 0 HB2 CYS A 31 12.564 14.648 7.200 1.00 32.30 H new ATOM 0 HB3 CYS A 31 12.323 15.142 5.536 1.00 32.30 H new ATOM 434 N ASN A 32 13.734 13.566 3.350 1.00 55.52 N ATOM 435 CA ASN A 32 14.267 14.049 2.081 1.00 13.31 C ATOM 436 C ASN A 32 13.218 13.950 0.977 1.00 21.13 C ATOM 437 O ASN A 32 12.297 14.763 0.908 1.00 33.14 O ATOM 438 CB ASN A 32 15.512 13.251 1.690 1.00 31.33 C ATOM 439 CG ASN A 32 16.360 13.970 0.659 1.00 72.20 C ATOM 440 OD1 ASN A 32 15.934 14.174 -0.478 1.00 60.50 O ATOM 441 ND2 ASN A 32 17.567 14.358 1.053 1.00 63.25 N ATOM 0 H ASN A 32 12.978 12.887 3.259 1.00 55.52 H new ATOM 0 HA ASN A 32 14.540 15.097 2.206 1.00 13.31 H new ATOM 0 HB2 ASN A 32 16.112 13.060 2.580 1.00 31.33 H new ATOM 0 HB3 ASN A 32 15.209 12.281 1.295 1.00 31.33 H new ATOM 0 HD21 ASN A 32 18.183 14.847 0.403 1.00 63.25 H new ATOM 0 HD22 ASN A 32 17.878 14.167 2.005 1.00 63.25 H new TER 448 ASN A 32