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 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 Set 1.1: A 16 ASN : amide:sc= -7.38! C(o=-13!,f=-8.3!) USER MOD Set 1.2: A 17 ASN : amide:sc= -5.96! C(o=-13!,f=-13!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.0914 (180deg=-0.618) USER MOD Single : A 28 MET CE :methyl -156:sc= 0 (180deg=-0.0316) USER MOD Single : A 30 SER OG : rot -53:sc= 0.0656 USER MOD Single : A 32 ASN : amide:sc= -0.291 X(o=-0.29,f=-0.63) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -7.857 7.782 21.869 1.00 74.35 C HETATM 2 C3 2KT A 1 -7.265 8.460 20.946 1.00 50.31 C HETATM 3 C2 2KT A 1 -6.536 7.762 20.172 1.00 64.03 C HETATM 4 O3 2KT A 1 -7.023 6.913 19.421 1.00 15.14 O HETATM 5 C1 2KT A 1 -5.208 7.941 20.160 1.00 20.21 C HETATM 6 O1 2KT A 1 -4.730 8.765 20.941 1.00 60.44 O HETATM 0 H43 2KT A 1 -8.503 7.032 21.412 1.00 74.35 H new HETATM 0 H42 2KT A 1 -7.112 7.288 22.492 1.00 74.35 H new HETATM 0 H41 2KT A 1 -8.458 8.452 22.484 1.00 74.35 H new HETATM 0 H32 2KT A 1 -8.018 8.976 20.350 1.00 50.31 H new HETATM 0 H31 2KT A 1 -6.648 9.227 21.414 1.00 50.31 H new ATOM 12 N ILE A 2 -4.469 7.230 19.315 1.00 23.13 N ATOM 13 CA ILE A 2 -3.020 7.381 19.255 1.00 53.54 C ATOM 14 C ILE A 2 -2.629 8.836 19.013 1.00 33.54 C ATOM 15 O ILE A 2 -3.488 9.687 18.779 1.00 0.22 O ATOM 16 CB ILE A 2 -2.409 6.506 18.145 1.00 43.34 C ATOM 17 CG1 ILE A 2 -2.682 7.122 16.771 1.00 71.12 C ATOM 18 CG2 ILE A 2 -2.966 5.092 18.218 1.00 44.42 C ATOM 19 CD1 ILE A 2 -4.149 7.151 16.403 1.00 61.55 C ATOM 0 HA ILE A 2 -2.628 7.057 20.219 1.00 53.54 H new ATOM 0 HB ILE A 2 -1.330 6.459 18.293 1.00 43.34 H new ATOM 0 HG12 ILE A 2 -2.291 8.139 16.754 1.00 71.12 H new ATOM 0 HG13 ILE A 2 -2.137 6.558 16.014 1.00 71.12 H new ATOM 0 HG21 ILE A 2 -2.525 4.486 17.427 1.00 44.42 H new ATOM 0 HG22 ILE A 2 -2.725 4.656 19.187 1.00 44.42 H new ATOM 0 HG23 ILE A 2 -4.048 5.120 18.092 1.00 44.42 H new ATOM 0 HD11 ILE A 2 -4.268 7.601 15.417 1.00 61.55 H new ATOM 0 HD12 ILE A 2 -4.540 6.134 16.388 1.00 61.55 H new ATOM 0 HD13 ILE A 2 -4.697 7.740 17.139 1.00 61.55 H new HETATM 31 N DBB A 3 -1.337 9.109 19.070 1.00 3.23 N HETATM 32 CA DBB A 3 -0.827 10.455 18.866 1.00 71.20 C HETATM 33 C DBB A 3 -0.203 10.994 20.140 1.00 60.23 C HETATM 34 O DBB A 3 0.875 11.589 20.109 1.00 10.10 O HETATM 35 CB DBB A 3 0.215 10.482 17.729 1.00 65.03 C HETATM 36 CG DBB A 3 -0.374 9.777 16.507 1.00 2.11 C HETATM 0 HG3 DBB A 3 -0.615 8.745 16.763 1.00 2.11 H new HETATM 0 HG2 DBB A 3 -1.280 10.294 16.191 1.00 2.11 H new HETATM 0 HG1 DBB A 3 0.353 9.789 15.695 1.00 2.11 H new HETATM 0 HB2 DBB A 3 1.133 9.986 18.046 1.00 65.03 H new HETATM 0 HA DBB A 3 -1.669 11.088 18.588 1.00 71.20 H new ATOM 43 N LEU A 4 -0.891 10.802 21.260 1.00 60.23 N ATOM 44 CA LEU A 4 -0.409 11.290 22.547 1.00 2.21 C ATOM 45 C LEU A 4 1.116 11.305 22.587 1.00 11.43 C ATOM 46 O LEU A 4 1.753 10.304 22.244 1.00 13.13 O ATOM 47 CB LEU A 4 -0.952 10.419 23.681 1.00 24.21 C ATOM 48 CG LEU A 4 -2.452 10.530 23.954 1.00 71.35 C ATOM 49 CD1 LEU A 4 -3.244 9.773 22.898 1.00 44.30 C ATOM 50 CD2 LEU A 4 -2.782 10.009 25.345 1.00 65.21 C ATOM 0 H LEU A 4 -1.784 10.312 21.303 1.00 60.23 H new ATOM 0 HA LEU A 4 -0.768 12.311 22.678 1.00 2.21 H new ATOM 0 HB2 LEU A 4 -0.720 9.378 23.455 1.00 24.21 H new ATOM 0 HB3 LEU A 4 -0.417 10.674 24.596 1.00 24.21 H new ATOM 0 HG LEU A 4 -2.733 11.582 23.906 1.00 71.35 H new ATOM 0 HD11 LEU A 4 -4.310 9.863 23.108 1.00 44.30 H new ATOM 0 HD12 LEU A 4 -3.032 10.192 21.914 1.00 44.30 H new ATOM 0 HD13 LEU A 4 -2.959 8.721 22.914 1.00 44.30 H new ATOM 0 HD21 LEU A 4 -3.854 10.096 25.521 1.00 65.21 H new ATOM 0 HD22 LEU A 4 -2.485 8.963 25.422 1.00 65.21 H new ATOM 0 HD23 LEU A 4 -2.243 10.594 26.090 1.00 65.21 H new HETATM 62 N DHA A 5 1.681 12.435 23.006 1.00 43.52 N HETATM 63 CA DHA A 5 3.044 12.560 23.086 1.00 1.42 C HETATM 64 CB DHA A 5 3.756 11.681 23.801 1.00 40.02 C HETATM 65 C DHA A 5 3.694 13.638 22.444 1.00 74.40 C HETATM 66 O DHA A 5 3.620 14.787 22.891 1.00 33.03 O HETATM 0 HB2 DHA A 5 4.840 11.781 23.864 1.00 40.02 H new HETATM 0 HB1 DHA A 5 3.252 10.865 24.320 1.00 40.02 H new HETATM 70 N DBU A 6 4.297 13.340 21.299 1.00 24.24 N HETATM 71 CA DBU A 6 4.899 14.329 20.580 1.00 64.44 C HETATM 72 CB DBU A 6 5.859 15.086 21.133 1.00 1.34 C HETATM 73 CG DBU A 6 6.261 14.828 22.556 1.00 31.30 C HETATM 74 C DBU A 6 4.471 14.571 19.143 1.00 4.10 C HETATM 75 O DBU A 6 4.964 15.480 18.474 1.00 62.22 O HETATM 0 HG3 DBU A 6 5.398 14.963 23.208 1.00 31.30 H new HETATM 0 HG2 DBU A 6 6.631 13.807 22.650 1.00 31.30 H new HETATM 0 HG1 DBU A 6 7.046 15.526 22.845 1.00 31.30 H new HETATM 0 HB DBU A 6 6.340 15.877 20.557 1.00 1.34 H new ATOM 81 N CYS A 7 3.567 13.726 18.660 1.00 41.04 N ATOM 82 CA CYS A 7 3.091 13.819 17.285 1.00 61.32 C ATOM 83 C CYS A 7 2.014 14.892 17.153 1.00 22.22 C ATOM 84 O CYS A 7 2.042 15.704 16.229 1.00 24.10 O ATOM 85 CB CYS A 7 2.540 12.468 16.822 1.00 44.54 C ATOM 86 SG CYS A 7 0.820 12.153 17.331 1.00 21.20 S ATOM 0 H CYS A 7 3.149 12.969 19.201 1.00 41.04 H new ATOM 0 HA CYS A 7 3.934 14.097 16.653 1.00 61.32 H new ATOM 0 HB2 CYS A 7 2.601 12.416 15.735 1.00 44.54 H new ATOM 0 HB3 CYS A 7 3.175 11.674 17.215 1.00 44.54 H new ATOM 91 N ALA A 8 1.066 14.888 18.085 1.00 43.33 N ATOM 92 CA ALA A 8 -0.018 15.862 18.075 1.00 53.14 C ATOM 93 C ALA A 8 0.449 17.210 18.613 1.00 21.13 C ATOM 94 O ALA A 8 -0.331 18.158 18.701 1.00 55.32 O ATOM 95 CB ALA A 8 -1.198 15.347 18.886 1.00 5.15 C ATOM 0 H ALA A 8 1.027 14.221 18.856 1.00 43.33 H new ATOM 0 HA ALA A 8 -0.336 16.004 17.042 1.00 53.14 H new ATOM 0 HB1 ALA A 8 -2.000 16.085 18.870 1.00 5.15 H new ATOM 0 HB2 ALA A 8 -1.556 14.412 18.454 1.00 5.15 H new ATOM 0 HB3 ALA A 8 -0.884 15.175 19.916 1.00 5.15 H new ATOM 101 N ILE A 9 1.726 17.287 18.974 1.00 53.34 N ATOM 102 CA ILE A 9 2.296 18.520 19.503 1.00 30.45 C ATOM 103 C ILE A 9 2.994 19.318 18.408 1.00 53.24 C ATOM 104 O ILE A 9 2.788 20.526 18.278 1.00 64.24 O ATOM 105 CB ILE A 9 3.302 18.234 20.634 1.00 33.13 C ATOM 106 CG1 ILE A 9 2.648 17.382 21.725 1.00 41.43 C ATOM 107 CG2 ILE A 9 3.828 19.537 21.217 1.00 43.03 C ATOM 108 CD1 ILE A 9 3.411 17.383 23.031 1.00 64.04 C ATOM 0 H ILE A 9 2.385 16.511 18.910 1.00 53.34 H new ATOM 0 HA ILE A 9 1.467 19.105 19.903 1.00 30.45 H new ATOM 0 HB ILE A 9 4.143 17.678 20.220 1.00 33.13 H new ATOM 0 HG12 ILE A 9 1.637 17.749 21.904 1.00 41.43 H new ATOM 0 HG13 ILE A 9 2.557 16.356 21.368 1.00 41.43 H new ATOM 0 HG21 ILE A 9 4.538 19.318 22.015 1.00 43.03 H new ATOM 0 HG22 ILE A 9 4.326 20.110 20.435 1.00 43.03 H new ATOM 0 HG23 ILE A 9 2.997 20.117 21.619 1.00 43.03 H new ATOM 0 HD11 ILE A 9 2.890 16.759 23.757 1.00 64.04 H new ATOM 0 HD12 ILE A 9 4.414 16.988 22.867 1.00 64.04 H new ATOM 0 HD13 ILE A 9 3.480 18.402 23.411 1.00 64.04 H new ATOM 120 N LEU A 10 3.818 18.636 17.620 1.00 12.20 N ATOM 121 CA LEU A 10 4.545 19.281 16.532 1.00 4.25 C ATOM 122 C LEU A 10 3.813 19.103 15.206 1.00 23.33 C ATOM 123 O LEU A 10 4.408 19.209 14.133 1.00 63.14 O ATOM 124 CB LEU A 10 5.960 18.708 16.428 1.00 11.14 C ATOM 125 CG LEU A 10 7.036 19.666 15.916 1.00 61.31 C ATOM 126 CD1 LEU A 10 6.901 21.026 16.582 1.00 53.45 C ATOM 127 CD2 LEU A 10 8.423 19.088 16.157 1.00 30.30 C ATOM 0 H LEU A 10 3.999 17.637 17.714 1.00 12.20 H new ATOM 0 HA LEU A 10 4.606 20.347 16.751 1.00 4.25 H new ATOM 0 HB2 LEU A 10 6.259 18.351 17.413 1.00 11.14 H new ATOM 0 HB3 LEU A 10 5.931 17.840 15.769 1.00 11.14 H new ATOM 0 HG LEU A 10 6.899 19.795 14.842 1.00 61.31 H new ATOM 0 HD11 LEU A 10 7.675 21.694 16.205 1.00 53.45 H new ATOM 0 HD12 LEU A 10 5.920 21.445 16.358 1.00 53.45 H new ATOM 0 HD13 LEU A 10 7.011 20.915 17.661 1.00 53.45 H new ATOM 0 HD21 LEU A 10 9.176 19.783 15.786 1.00 30.30 H new ATOM 0 HD22 LEU A 10 8.570 18.929 17.225 1.00 30.30 H new ATOM 0 HD23 LEU A 10 8.517 18.137 15.632 1.00 30.30 H new HETATM 139 N DAL A 11 2.521 18.834 15.285 1.00 71.53 N HETATM 140 CA DAL A 11 1.711 18.637 14.094 1.00 54.21 C HETATM 141 CB DAL A 11 2.310 17.531 13.231 1.00 21.05 C HETATM 142 C DAL A 11 1.604 19.926 13.279 1.00 32.34 C HETATM 143 O DAL A 11 2.319 20.897 13.528 1.00 32.44 O HETATM 0 HB3 DAL A 11 3.321 17.809 12.934 1.00 21.05 H new HETATM 0 HA DAL A 11 0.709 18.348 14.412 1.00 54.21 H new ATOM 148 N LYS A 12 0.706 19.922 12.300 1.00 15.43 N ATOM 149 CA LYS A 12 0.502 21.085 11.444 1.00 62.21 C ATOM 150 C LYS A 12 -0.982 21.304 11.167 1.00 23.21 C ATOM 151 O LYS A 12 -1.785 20.371 11.182 1.00 62.31 O ATOM 152 CB LYS A 12 1.258 20.910 10.124 1.00 13.35 C ATOM 153 CG LYS A 12 0.590 19.941 9.165 1.00 54.13 C ATOM 154 CD LYS A 12 1.507 19.580 8.008 1.00 31.24 C ATOM 155 CE LYS A 12 2.032 20.822 7.304 1.00 32.34 C ATOM 156 NZ LYS A 12 2.355 20.554 5.876 1.00 43.34 N ATOM 0 H LYS A 12 0.107 19.126 12.079 1.00 15.43 H new ATOM 0 HA LYS A 12 0.889 21.961 11.965 1.00 62.21 H new ATOM 0 HB2 LYS A 12 1.354 21.881 9.638 1.00 13.35 H new ATOM 0 HB3 LYS A 12 2.268 20.559 10.337 1.00 13.35 H new ATOM 0 HG2 LYS A 12 0.305 19.036 9.701 1.00 54.13 H new ATOM 0 HG3 LYS A 12 -0.328 20.385 8.778 1.00 54.13 H new ATOM 0 HD2 LYS A 12 2.345 18.988 8.377 1.00 31.24 H new ATOM 0 HD3 LYS A 12 0.967 18.957 7.295 1.00 31.24 H new ATOM 0 HE2 LYS A 12 1.288 21.616 7.365 1.00 32.34 H new ATOM 0 HE3 LYS A 12 2.924 21.181 7.817 1.00 32.34 H new ATOM 0 HZ1 LYS A 12 2.710 21.425 5.431 1.00 43.34 H new ATOM 0 HZ2 LYS A 12 3.083 19.814 5.818 1.00 43.34 H new ATOM 0 HZ3 LYS A 12 1.498 20.236 5.380 1.00 43.34 H new ATOM 170 N PRO A 13 -1.356 22.565 10.907 1.00 52.22 N ATOM 171 CA PRO A 13 -2.745 22.935 10.620 1.00 52.35 C ATOM 172 C PRO A 13 -3.216 22.412 9.267 1.00 55.52 C ATOM 173 O PRO A 13 -2.410 21.987 8.439 1.00 61.40 O ATOM 174 CB PRO A 13 -2.712 24.466 10.619 1.00 22.42 C ATOM 175 CG PRO A 13 -1.304 24.814 10.277 1.00 73.33 C ATOM 176 CD PRO A 13 -0.452 23.727 10.872 1.00 14.25 C ATOM 0 HA PRO A 13 -3.438 22.511 11.346 1.00 52.35 H new ATOM 0 HB2 PRO A 13 -3.410 24.877 9.889 1.00 22.42 H new ATOM 0 HB3 PRO A 13 -2.994 24.869 11.592 1.00 22.42 H new ATOM 0 HG2 PRO A 13 -1.167 24.870 9.197 1.00 73.33 H new ATOM 0 HG3 PRO A 13 -1.033 25.788 10.683 1.00 73.33 H new ATOM 0 HD2 PRO A 13 0.431 23.531 10.264 1.00 14.25 H new ATOM 0 HD3 PRO A 13 -0.100 23.993 11.869 1.00 14.25 H new ATOM 184 N LEU A 14 -4.526 22.448 9.048 1.00 73.31 N ATOM 185 CA LEU A 14 -5.105 21.978 7.794 1.00 34.42 C ATOM 186 C LEU A 14 -4.518 20.628 7.395 1.00 22.33 C ATOM 187 O LEU A 14 -3.754 20.025 8.148 1.00 61.11 O ATOM 188 CB LEU A 14 -4.864 23.000 6.683 1.00 45.52 C ATOM 189 CG LEU A 14 -3.418 23.146 6.207 1.00 25.43 C ATOM 190 CD1 LEU A 14 -3.375 23.538 4.739 1.00 54.43 C ATOM 191 CD2 LEU A 14 -2.677 24.169 7.056 1.00 31.33 C ATOM 0 H LEU A 14 -5.207 22.798 9.722 1.00 73.31 H new ATOM 0 HA LEU A 14 -6.178 21.857 7.941 1.00 34.42 H new ATOM 0 HB2 LEU A 14 -5.482 22.728 5.827 1.00 45.52 H new ATOM 0 HB3 LEU A 14 -5.211 23.973 7.030 1.00 45.52 H new ATOM 0 HG LEU A 14 -2.921 22.182 6.319 1.00 25.43 H new ATOM 0 HD11 LEU A 14 -2.338 23.637 4.419 1.00 54.43 H new ATOM 0 HD12 LEU A 14 -3.867 22.770 4.143 1.00 54.43 H new ATOM 0 HD13 LEU A 14 -3.890 24.489 4.601 1.00 54.43 H new ATOM 0 HD21 LEU A 14 -1.650 24.260 6.703 1.00 31.33 H new ATOM 0 HD22 LEU A 14 -3.174 25.136 6.977 1.00 31.33 H new ATOM 0 HD23 LEU A 14 -2.675 23.845 8.097 1.00 31.33 H new ATOM 203 N GLY A 15 -4.879 20.160 6.204 1.00 23.52 N ATOM 204 CA GLY A 15 -4.376 18.885 5.725 1.00 54.11 C ATOM 205 C GLY A 15 -5.236 17.719 6.170 1.00 73.34 C ATOM 206 O GLY A 15 -4.942 17.069 7.172 1.00 71.22 O ATOM 0 H GLY A 15 -5.510 20.640 5.563 1.00 23.52 H new ATOM 0 HA2 GLY A 15 -4.328 18.903 4.636 1.00 54.11 H new ATOM 0 HA3 GLY A 15 -3.358 18.740 6.086 1.00 54.11 H new ATOM 210 N ASN A 16 -6.304 17.454 5.423 1.00 65.21 N ATOM 211 CA ASN A 16 -7.211 16.359 5.747 1.00 24.14 C ATOM 212 C ASN A 16 -7.675 16.449 7.198 1.00 71.01 C ATOM 213 O ASN A 16 -7.173 17.263 7.971 1.00 11.24 O ATOM 214 CB ASN A 16 -6.527 15.013 5.502 1.00 65.51 C ATOM 215 CG ASN A 16 -6.937 13.962 6.516 1.00 50.13 C ATOM 216 OD1 ASN A 16 -6.175 13.628 7.423 1.00 61.31 O ATOM 217 ND2 ASN A 16 -8.147 13.436 6.365 1.00 30.04 N ATOM 0 H ASN A 16 -6.562 17.983 4.590 1.00 65.21 H new ATOM 0 HA ASN A 16 -8.084 16.439 5.099 1.00 24.14 H new ATOM 0 HB2 ASN A 16 -6.772 14.662 4.500 1.00 65.51 H new ATOM 0 HB3 ASN A 16 -5.446 15.146 5.538 1.00 65.51 H new ATOM 0 HD21 ASN A 16 -8.479 12.724 7.016 1.00 30.04 H new ATOM 0 HD22 ASN A 16 -8.745 13.744 5.598 1.00 30.04 H new ATOM 224 N ASN A 17 -8.637 15.606 7.559 1.00 61.31 N ATOM 225 CA ASN A 17 -9.169 15.590 8.917 1.00 74.35 C ATOM 226 C ASN A 17 -8.043 15.652 9.944 1.00 40.05 C ATOM 227 O ASN A 17 -8.231 16.139 11.058 1.00 63.23 O ATOM 228 CB ASN A 17 -10.011 14.332 9.142 1.00 71.03 C ATOM 229 CG ASN A 17 -9.161 13.083 9.275 1.00 44.51 C ATOM 230 OD1 ASN A 17 -8.183 13.062 10.023 1.00 33.43 O ATOM 231 ND2 ASN A 17 -9.530 12.036 8.547 1.00 22.10 N ATOM 0 H ASN A 17 -9.064 14.925 6.931 1.00 61.31 H new ATOM 0 HA ASN A 17 -9.800 16.470 9.043 1.00 74.35 H new ATOM 0 HB2 ASN A 17 -10.612 14.457 10.043 1.00 71.03 H new ATOM 0 HB3 ASN A 17 -10.705 14.209 8.310 1.00 71.03 H new ATOM 0 HD21 ASN A 17 -8.996 11.168 8.594 1.00 22.10 H new ATOM 0 HD22 ASN A 17 -10.348 12.099 7.941 1.00 22.10 H new ATOM 238 N GLY A 18 -6.871 15.156 9.559 1.00 22.53 N ATOM 239 CA GLY A 18 -5.731 15.165 10.458 1.00 70.45 C ATOM 240 C GLY A 18 -5.286 13.768 10.843 1.00 3.04 C ATOM 241 O GLY A 18 -5.717 13.231 11.864 1.00 2.33 O ATOM 0 H GLY A 18 -6.690 14.748 8.642 1.00 22.53 H new ATOM 0 HA2 GLY A 18 -4.902 15.689 9.983 1.00 70.45 H new ATOM 0 HA3 GLY A 18 -5.987 15.723 11.359 1.00 70.45 H new ATOM 245 N TYR A 19 -4.422 13.177 10.025 1.00 11.13 N ATOM 246 CA TYR A 19 -3.921 11.832 10.284 1.00 14.42 C ATOM 247 C TYR A 19 -2.727 11.869 11.233 1.00 71.03 C ATOM 248 O TYR A 19 -2.368 12.924 11.758 1.00 32.31 O ATOM 249 CB TYR A 19 -3.525 11.152 8.973 1.00 62.01 C ATOM 250 CG TYR A 19 -3.644 9.645 9.012 1.00 10.23 C ATOM 251 CD1 TYR A 19 -4.862 9.031 9.277 1.00 0.51 C ATOM 252 CD2 TYR A 19 -2.538 8.835 8.784 1.00 54.23 C ATOM 253 CE1 TYR A 19 -4.975 7.655 9.315 1.00 51.31 C ATOM 254 CE2 TYR A 19 -2.642 7.458 8.818 1.00 55.00 C ATOM 255 CZ TYR A 19 -3.863 6.873 9.085 1.00 63.15 C ATOM 256 OH TYR A 19 -3.972 5.502 9.120 1.00 64.42 O ATOM 0 H TYR A 19 -4.054 13.608 9.177 1.00 11.13 H new ATOM 0 HA TYR A 19 -4.719 11.259 10.756 1.00 14.42 H new ATOM 0 HB2 TYR A 19 -4.153 11.537 8.170 1.00 62.01 H new ATOM 0 HB3 TYR A 19 -2.497 11.421 8.730 1.00 62.01 H new ATOM 0 HD1 TYR A 19 -5.735 9.640 9.456 1.00 0.51 H new ATOM 0 HD2 TYR A 19 -1.581 9.290 8.577 1.00 54.23 H new ATOM 0 HE1 TYR A 19 -5.929 7.194 9.524 1.00 51.31 H new ATOM 0 HE2 TYR A 19 -1.773 6.843 8.637 1.00 55.00 H new ATOM 0 HH TYR A 19 -3.098 5.100 8.936 1.00 64.42 H new ATOM 266 N LEU A 20 -2.115 10.710 11.447 1.00 23.20 N ATOM 267 CA LEU A 20 -0.959 10.607 12.332 1.00 73.03 C ATOM 268 C LEU A 20 0.102 11.639 11.964 1.00 53.21 C ATOM 269 O LEU A 20 0.453 11.794 10.794 1.00 5.10 O ATOM 270 CB LEU A 20 -0.363 9.200 12.263 1.00 35.23 C ATOM 271 CG LEU A 20 -1.345 8.045 12.466 1.00 61.24 C ATOM 272 CD1 LEU A 20 -0.742 6.739 11.971 1.00 50.21 C ATOM 273 CD2 LEU A 20 -1.739 7.931 13.931 1.00 75.31 C ATOM 0 H LEU A 20 -2.399 9.828 11.020 1.00 23.20 H new ATOM 0 HA LEU A 20 -1.294 10.804 13.351 1.00 73.03 H new ATOM 0 HB2 LEU A 20 0.116 9.077 11.292 1.00 35.23 H new ATOM 0 HB3 LEU A 20 0.420 9.121 13.017 1.00 35.23 H new ATOM 0 HG LEU A 20 -2.243 8.251 11.884 1.00 61.24 H new ATOM 0 HD11 LEU A 20 -1.455 5.928 12.123 1.00 50.21 H new ATOM 0 HD12 LEU A 20 -0.511 6.824 10.909 1.00 50.21 H new ATOM 0 HD13 LEU A 20 0.172 6.527 12.525 1.00 50.21 H new ATOM 0 HD21 LEU A 20 -2.438 7.104 14.056 1.00 75.31 H new ATOM 0 HD22 LEU A 20 -0.849 7.749 14.534 1.00 75.31 H new ATOM 0 HD23 LEU A 20 -2.212 8.858 14.254 1.00 75.31 H new ATOM 285 N CYS A 21 0.610 12.342 12.971 1.00 51.15 N ATOM 286 CA CYS A 21 1.632 13.359 12.755 1.00 64.34 C ATOM 287 C CYS A 21 3.030 12.759 12.878 1.00 62.01 C ATOM 288 O CYS A 21 3.192 11.538 12.894 1.00 33.12 O ATOM 289 CB CYS A 21 1.465 14.501 13.758 1.00 3.23 C ATOM 290 SG CYS A 21 1.208 16.133 12.991 1.00 41.30 S ATOM 0 H CYS A 21 0.330 12.226 13.945 1.00 51.15 H new ATOM 0 HA CYS A 21 1.511 13.751 11.745 1.00 64.34 H new ATOM 0 HB2 CYS A 21 0.618 14.279 14.407 1.00 3.23 H new ATOM 0 HB3 CYS A 21 2.350 14.545 14.393 1.00 3.23 H new HETATM 295 N DBB A 22 4.029 13.621 12.964 1.00 43.21 N HETATM 296 CA DBB A 22 5.411 13.186 13.077 1.00 3.25 C HETATM 297 C DBB A 22 5.902 12.602 11.766 1.00 73.31 C HETATM 298 O DBB A 22 6.682 11.650 11.755 1.00 62.34 O HETATM 299 CB DBB A 22 6.325 14.358 13.494 1.00 32.11 C HETATM 300 CG DBB A 22 5.735 15.021 14.739 1.00 74.34 C HETATM 0 HG3 DBB A 22 4.736 15.393 14.514 1.00 74.34 H new HETATM 0 HG2 DBB A 22 5.677 14.292 15.547 1.00 74.34 H new HETATM 0 HG1 DBB A 22 6.371 15.852 15.045 1.00 74.34 H new HETATM 0 HB2 DBB A 22 6.405 15.082 12.683 1.00 32.11 H new HETATM 0 HA DBB A 22 5.451 12.415 13.846 1.00 3.25 H new ATOM 307 N VAL A 23 5.427 13.161 10.657 1.00 5.13 N ATOM 308 CA VAL A 23 5.807 12.678 9.335 1.00 55.22 C ATOM 309 C VAL A 23 6.302 13.820 8.454 1.00 21.22 C ATOM 310 O VAL A 23 5.817 14.948 8.554 1.00 31.42 O ATOM 311 CB VAL A 23 4.627 11.978 8.634 1.00 42.24 C ATOM 312 CG1 VAL A 23 5.118 11.168 7.444 1.00 62.23 C ATOM 313 CG2 VAL A 23 3.872 11.095 9.616 1.00 43.14 C ATOM 0 H VAL A 23 4.779 13.948 10.648 1.00 5.13 H new ATOM 0 HA VAL A 23 6.613 11.959 9.480 1.00 55.22 H new ATOM 0 HB VAL A 23 3.941 12.741 8.266 1.00 42.24 H new ATOM 0 HG11 VAL A 23 4.271 10.681 6.961 1.00 62.23 H new ATOM 0 HG12 VAL A 23 5.610 11.830 6.732 1.00 62.23 H new ATOM 0 HG13 VAL A 23 5.825 10.412 7.785 1.00 62.23 H new ATOM 0 HG21 VAL A 23 3.042 10.608 9.104 1.00 43.14 H new ATOM 0 HG22 VAL A 23 4.546 10.337 10.016 1.00 43.14 H new ATOM 0 HG23 VAL A 23 3.487 11.706 10.432 1.00 43.14 H new HETATM 323 N DBB A 24 7.264 13.520 7.598 1.00 42.44 N HETATM 324 CA DBB A 24 7.834 14.515 6.704 1.00 12.13 C HETATM 325 C DBB A 24 8.801 15.417 7.449 1.00 54.25 C HETATM 326 O DBB A 24 8.991 15.275 8.657 1.00 61.15 O HETATM 327 CB DBB A 24 8.562 13.841 5.522 1.00 1.25 C HETATM 328 CG DBB A 24 7.914 12.482 5.258 1.00 13.51 C HETATM 0 HG3 DBB A 24 7.999 11.859 6.149 1.00 13.51 H new HETATM 0 HG2 DBB A 24 6.861 12.622 5.013 1.00 13.51 H new HETATM 0 HG1 DBB A 24 8.419 11.994 4.424 1.00 13.51 H new HETATM 0 HB2 DBB A 24 9.620 13.717 5.751 1.00 1.25 H new HETATM 0 HA DBB A 24 7.013 15.118 6.315 1.00 12.13 H new ATOM 335 N LYS A 25 9.427 16.336 6.722 1.00 43.13 N ATOM 336 CA LYS A 25 10.395 17.252 7.314 1.00 23.52 C ATOM 337 C LYS A 25 10.144 17.416 8.810 1.00 61.13 C ATOM 338 O LYS A 25 11.082 17.560 9.593 1.00 10.00 O ATOM 339 CB LYS A 25 10.329 18.615 6.622 1.00 34.12 C ATOM 340 CG LYS A 25 11.584 18.962 5.840 1.00 13.25 C ATOM 341 CD LYS A 25 11.257 19.745 4.580 1.00 53.20 C ATOM 342 CE LYS A 25 11.607 21.218 4.732 1.00 73.40 C ATOM 343 NZ LYS A 25 13.066 21.421 4.950 1.00 54.31 N ATOM 0 H LYS A 25 9.281 16.466 5.721 1.00 43.13 H new ATOM 0 HA LYS A 25 11.390 16.829 7.174 1.00 23.52 H new ATOM 0 HB2 LYS A 25 9.474 18.629 5.946 1.00 34.12 H new ATOM 0 HB3 LYS A 25 10.154 19.386 7.372 1.00 34.12 H new ATOM 0 HG2 LYS A 25 12.256 19.547 6.469 1.00 13.25 H new ATOM 0 HG3 LYS A 25 12.113 18.047 5.574 1.00 13.25 H new ATOM 0 HD2 LYS A 25 11.805 19.325 3.737 1.00 53.20 H new ATOM 0 HD3 LYS A 25 10.196 19.644 4.353 1.00 53.20 H new ATOM 0 HE2 LYS A 25 11.294 21.760 3.839 1.00 73.40 H new ATOM 0 HE3 LYS A 25 11.052 21.639 5.571 1.00 73.40 H new ATOM 0 HZ1 LYS A 25 13.348 22.349 4.573 1.00 54.31 H new ATOM 0 HZ2 LYS A 25 13.273 21.384 5.968 1.00 54.31 H new ATOM 0 HZ3 LYS A 25 13.598 20.673 4.461 1.00 54.31 H new ATOM 357 N GLU A 26 8.873 17.392 9.198 1.00 71.40 N ATOM 358 CA GLU A 26 8.500 17.537 10.600 1.00 2.42 C ATOM 359 C GLU A 26 9.303 16.582 11.479 1.00 42.33 C ATOM 360 O GLU A 26 9.865 16.983 12.499 1.00 74.41 O ATOM 361 CB GLU A 26 7.003 17.279 10.783 1.00 62.24 C ATOM 362 CG GLU A 26 6.157 17.754 9.614 1.00 55.50 C ATOM 363 CD GLU A 26 4.678 17.807 9.948 1.00 43.12 C ATOM 364 OE1 GLU A 26 4.050 16.731 10.032 1.00 52.40 O ATOM 365 OE2 GLU A 26 4.150 18.925 10.125 1.00 23.12 O ATOM 0 H GLU A 26 8.085 17.274 8.562 1.00 71.40 H new ATOM 0 HA GLU A 26 8.725 18.559 10.904 1.00 2.42 H new ATOM 0 HB2 GLU A 26 6.842 16.211 10.927 1.00 62.24 H new ATOM 0 HB3 GLU A 26 6.665 17.778 11.692 1.00 62.24 H new ATOM 0 HG2 GLU A 26 6.492 18.745 9.307 1.00 55.50 H new ATOM 0 HG3 GLU A 26 6.310 17.088 8.765 1.00 55.50 H new ATOM 372 N CYS A 27 9.353 15.317 11.075 1.00 13.24 N ATOM 373 CA CYS A 27 10.085 14.303 11.825 1.00 41.44 C ATOM 374 C CYS A 27 11.120 13.615 10.940 1.00 43.04 C ATOM 375 O CYS A 27 12.024 12.941 11.433 1.00 10.12 O ATOM 376 CB CYS A 27 9.118 13.266 12.399 1.00 63.11 C ATOM 377 SG CYS A 27 8.067 13.895 13.747 1.00 41.30 S ATOM 0 H CYS A 27 8.895 14.970 10.232 1.00 13.24 H new ATOM 0 HA CYS A 27 10.605 14.798 12.645 1.00 41.44 H new ATOM 0 HB2 CYS A 27 8.479 12.897 11.596 1.00 63.11 H new ATOM 0 HB3 CYS A 27 9.691 12.415 12.767 1.00 63.11 H new ATOM 382 N MET A 28 10.981 13.790 9.630 1.00 40.44 N ATOM 383 CA MET A 28 11.905 13.187 8.676 1.00 51.52 C ATOM 384 C MET A 28 12.451 14.235 7.712 1.00 44.54 C ATOM 385 O MET A 28 11.723 14.806 6.899 1.00 64.53 O ATOM 386 CB MET A 28 11.208 12.072 7.894 1.00 44.11 C ATOM 387 CG MET A 28 10.130 11.354 8.689 1.00 1.23 C ATOM 388 SD MET A 28 10.810 10.268 9.958 1.00 71.34 S ATOM 389 CE MET A 28 9.314 9.521 10.601 1.00 44.11 C ATOM 0 H MET A 28 10.238 14.344 9.205 1.00 40.44 H new ATOM 0 HA MET A 28 12.739 12.763 9.234 1.00 51.52 H new ATOM 0 HB2 MET A 28 10.763 12.495 6.993 1.00 44.11 H new ATOM 0 HB3 MET A 28 11.954 11.346 7.570 1.00 44.11 H new ATOM 0 HG2 MET A 28 9.478 12.091 9.158 1.00 1.23 H new ATOM 0 HG3 MET A 28 9.511 10.769 8.009 1.00 1.23 H new ATOM 0 HE1 MET A 28 9.488 9.177 11.620 1.00 44.11 H new ATOM 0 HE2 MET A 28 8.510 10.257 10.599 1.00 44.11 H new ATOM 0 HE3 MET A 28 9.032 8.674 9.975 1.00 44.11 H new ATOM 399 N PRO A 29 13.764 14.497 7.802 1.00 11.12 N ATOM 400 CA PRO A 29 14.437 15.478 6.945 1.00 34.20 C ATOM 401 C PRO A 29 14.529 15.014 5.495 1.00 24.45 C ATOM 402 O PRO A 29 14.824 15.804 4.598 1.00 31.55 O ATOM 403 CB PRO A 29 15.833 15.589 7.561 1.00 23.35 C ATOM 404 CG PRO A 29 16.046 14.288 8.255 1.00 34.42 C ATOM 405 CD PRO A 29 14.692 13.855 8.748 1.00 43.30 C ATOM 0 HA PRO A 29 13.897 16.424 6.907 1.00 34.20 H new ATOM 0 HB2 PRO A 29 16.591 15.758 6.796 1.00 23.35 H new ATOM 0 HB3 PRO A 29 15.892 16.424 8.259 1.00 23.35 H new ATOM 0 HG2 PRO A 29 16.469 13.548 7.576 1.00 34.42 H new ATOM 0 HG3 PRO A 29 16.746 14.397 9.083 1.00 34.42 H new ATOM 0 HD2 PRO A 29 14.589 12.770 8.738 1.00 43.30 H new ATOM 0 HD3 PRO A 29 14.513 14.183 9.772 1.00 43.30 H new ATOM 413 N SER A 30 14.276 13.728 5.273 1.00 31.12 N ATOM 414 CA SER A 30 14.334 13.158 3.932 1.00 23.02 C ATOM 415 C SER A 30 13.073 13.496 3.143 1.00 44.42 C ATOM 416 O SER A 30 12.668 12.753 2.249 1.00 32.52 O ATOM 417 CB SER A 30 14.511 11.640 4.007 1.00 14.25 C ATOM 418 OG SER A 30 15.043 11.128 2.798 1.00 31.01 O ATOM 0 H SER A 30 14.029 13.061 6.004 1.00 31.12 H new ATOM 0 HA SER A 30 15.191 13.591 3.417 1.00 23.02 H new ATOM 0 HB2 SER A 30 15.174 11.389 4.835 1.00 14.25 H new ATOM 0 HB3 SER A 30 13.550 11.169 4.214 1.00 14.25 H new ATOM 0 HG SER A 30 14.495 11.432 2.045 1.00 31.01 H new ATOM 424 N CYS A 31 12.457 14.625 3.479 1.00 22.53 N ATOM 425 CA CYS A 31 11.242 15.064 2.804 1.00 21.41 C ATOM 426 C CYS A 31 11.569 16.030 1.669 1.00 23.30 C ATOM 427 O CYS A 31 12.675 16.563 1.594 1.00 42.12 O ATOM 428 CB CYS A 31 10.293 15.733 3.800 1.00 23.25 C ATOM 429 SG CYS A 31 8.689 14.888 3.982 1.00 4.30 S ATOM 0 H CYS A 31 12.780 15.253 4.215 1.00 22.53 H new ATOM 0 HA CYS A 31 10.754 14.186 2.381 1.00 21.41 H new ATOM 0 HB2 CYS A 31 10.780 15.779 4.774 1.00 23.25 H new ATOM 0 HB3 CYS A 31 10.116 16.761 3.483 1.00 23.25 H new ATOM 434 N ASN A 32 10.599 16.250 0.788 1.00 35.52 N ATOM 435 CA ASN A 32 10.783 17.151 -0.343 1.00 71.13 C ATOM 436 C ASN A 32 9.536 18.000 -0.571 1.00 40.02 C ATOM 437 O ASN A 32 9.385 19.069 0.020 1.00 72.12 O ATOM 438 CB ASN A 32 11.110 16.355 -1.608 1.00 73.34 C ATOM 439 CG ASN A 32 12.013 15.169 -1.328 1.00 42.42 C ATOM 440 OD1 ASN A 32 13.154 15.333 -0.896 1.00 64.05 O ATOM 441 ND2 ASN A 32 11.505 13.967 -1.574 1.00 0.32 N ATOM 0 H ASN A 32 9.677 15.816 0.836 1.00 35.52 H new ATOM 0 HA ASN A 32 11.616 17.815 -0.114 1.00 71.13 H new ATOM 0 HB2 ASN A 32 10.184 16.004 -2.062 1.00 73.34 H new ATOM 0 HB3 ASN A 32 11.591 17.012 -2.333 1.00 73.34 H new ATOM 0 HD21 ASN A 32 12.066 13.132 -1.405 1.00 0.32 H new ATOM 0 HD22 ASN A 32 10.554 13.879 -1.932 1.00 0.32 H new TER 448 ASN A 32