USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, 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 5 DHA H2 : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 11 DAL HB3 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL H2 : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 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 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+ -111:sc= -0.657 (180deg=-2.59!) USER MOD Single : A 16 ASN :FLIP amide:sc= -3.86! F(o=-4.4,f=-3.9!) USER MOD Single : A 17 ASN : amide:sc= -5.78! C(o=-5.8!,f=-6!) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0757 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.888 (180deg=-1.25) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -55:sc= 0.0219 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -8.187 9.230 22.287 1.00 61.22 C HETATM 2 C3 2KT A 1 -7.910 9.807 21.167 1.00 24.35 C HETATM 3 C2 2KT A 1 -8.354 9.198 20.143 1.00 74.25 C HETATM 4 O3 2KT A 1 -9.521 9.338 19.767 1.00 0.43 O HETATM 5 C1 2KT A 1 -7.551 8.383 19.446 1.00 23.01 C HETATM 6 O1 2KT A 1 -6.378 8.281 19.808 1.00 13.05 O HETATM 0 H43 2KT A 1 -9.269 9.159 22.402 1.00 61.22 H new HETATM 0 H42 2KT A 1 -7.754 8.230 22.298 1.00 61.22 H new HETATM 0 H41 2KT A 1 -7.773 9.813 23.109 1.00 61.22 H new HETATM 0 H32 2KT A 1 -8.319 10.817 21.181 1.00 24.35 H new HETATM 0 H31 2KT A 1 -6.828 9.902 21.078 1.00 24.35 H new ATOM 12 N ILE A 2 -8.046 7.725 18.403 1.00 1.51 N ATOM 13 CA ILE A 2 -7.221 6.827 17.606 1.00 60.35 C ATOM 14 C ILE A 2 -6.240 7.607 16.736 1.00 34.43 C ATOM 15 O ILE A 2 -6.626 8.548 16.042 1.00 75.12 O ATOM 16 CB ILE A 2 -8.083 5.923 16.704 1.00 44.13 C ATOM 17 CG1 ILE A 2 -9.384 5.547 17.415 1.00 2.34 C ATOM 18 CG2 ILE A 2 -7.308 4.674 16.310 1.00 1.33 C ATOM 19 CD1 ILE A 2 -9.225 5.363 18.908 1.00 4.24 C ATOM 0 HA ILE A 2 -6.665 6.204 18.307 1.00 60.35 H new ATOM 0 HB ILE A 2 -8.333 6.473 15.797 1.00 44.13 H new ATOM 0 HG12 ILE A 2 -10.127 6.323 17.230 1.00 2.34 H new ATOM 0 HG13 ILE A 2 -9.771 4.625 16.983 1.00 2.34 H new ATOM 0 HG21 ILE A 2 -7.930 4.046 15.673 1.00 1.33 H new ATOM 0 HG22 ILE A 2 -6.407 4.961 15.768 1.00 1.33 H new ATOM 0 HG23 ILE A 2 -7.031 4.120 17.207 1.00 1.33 H new ATOM 0 HD11 ILE A 2 -10.187 5.098 19.346 1.00 4.24 H new ATOM 0 HD12 ILE A 2 -8.506 4.567 19.102 1.00 4.24 H new ATOM 0 HD13 ILE A 2 -8.867 6.291 19.353 1.00 4.24 H new HETATM 31 N DBB A 3 -4.980 7.210 16.779 1.00 64.40 N HETATM 32 CA DBB A 3 -3.941 7.868 16.005 1.00 4.34 C HETATM 33 C DBB A 3 -2.635 7.906 16.778 1.00 13.12 C HETATM 34 O DBB A 3 -1.568 8.119 16.201 1.00 54.41 O HETATM 35 CB DBB A 3 -3.721 7.152 14.656 1.00 11.51 C HETATM 36 CG DBB A 3 -5.074 6.987 13.963 1.00 3.45 C HETATM 0 HG3 DBB A 3 -5.736 6.393 14.594 1.00 3.45 H new HETATM 0 HG2 DBB A 3 -5.518 7.968 13.793 1.00 3.45 H new HETATM 0 HG1 DBB A 3 -4.934 6.482 13.007 1.00 3.45 H new HETATM 0 HB2 DBB A 3 -3.257 6.179 14.816 1.00 11.51 H new HETATM 0 HA DBB A 3 -4.271 8.889 15.813 1.00 4.34 H new HETATM 0 H DBB A 3 -4.772 6.851 17.711 1.00 64.40 H new ATOM 43 N LEU A 4 -2.722 7.717 18.090 1.00 10.53 N ATOM 44 CA LEU A 4 -1.542 7.751 18.948 1.00 72.23 C ATOM 45 C LEU A 4 -0.307 7.270 18.193 1.00 20.11 C ATOM 46 O LEU A 4 -0.340 6.204 17.570 1.00 20.44 O ATOM 47 CB LEU A 4 -1.765 6.885 20.189 1.00 41.00 C ATOM 48 CG LEU A 4 -2.473 7.563 21.362 1.00 0.33 C ATOM 49 CD1 LEU A 4 -3.980 7.538 21.163 1.00 54.33 C ATOM 50 CD2 LEU A 4 -2.096 6.891 22.674 1.00 65.40 C ATOM 0 H LEU A 4 -3.597 7.539 18.583 1.00 10.53 H new ATOM 0 HA LEU A 4 -1.377 8.783 19.258 1.00 72.23 H new ATOM 0 HB2 LEU A 4 -2.345 6.010 19.897 1.00 41.00 H new ATOM 0 HB3 LEU A 4 -0.796 6.524 20.535 1.00 41.00 H new ATOM 0 HG LEU A 4 -2.150 8.603 21.403 1.00 0.33 H new ATOM 0 HD11 LEU A 4 -4.467 8.025 22.008 1.00 54.33 H new ATOM 0 HD12 LEU A 4 -4.234 8.066 20.244 1.00 54.33 H new ATOM 0 HD13 LEU A 4 -4.321 6.505 21.094 1.00 54.33 H new ATOM 0 HD21 LEU A 4 -2.609 7.387 23.498 1.00 65.40 H new ATOM 0 HD22 LEU A 4 -2.389 5.842 22.643 1.00 65.40 H new ATOM 0 HD23 LEU A 4 -1.019 6.962 22.823 1.00 65.40 H new HETATM 62 N DHA A 5 0.765 8.057 18.258 1.00 33.34 N HETATM 63 CA DHA A 5 1.932 7.722 17.622 1.00 74.41 C HETATM 64 CB DHA A 5 2.583 6.604 17.963 1.00 22.42 C HETATM 65 C DHA A 5 2.465 8.574 16.630 1.00 23.13 C HETATM 66 O DHA A 5 3.098 9.591 16.934 1.00 20.34 O HETATM 0 HB2 DHA A 5 3.511 6.338 17.457 1.00 22.42 H new HETATM 0 HB1 DHA A 5 2.185 5.959 18.747 1.00 22.42 H new HETATM 70 N DBU A 6 2.161 8.254 15.378 1.00 63.40 N HETATM 71 CA DBU A 6 2.583 9.054 14.358 1.00 30.40 C HETATM 72 CB DBU A 6 3.894 9.221 14.121 1.00 15.11 C HETATM 73 CG DBU A 6 4.888 8.513 14.995 1.00 52.45 C HETATM 74 C DBU A 6 1.556 9.761 13.492 1.00 72.45 C HETATM 75 O DBU A 6 1.896 10.442 12.524 1.00 51.20 O HETATM 0 HG3 DBU A 6 4.755 8.831 16.029 1.00 52.45 H new HETATM 0 HG2 DBU A 6 4.733 7.436 14.924 1.00 52.45 H new HETATM 0 HG1 DBU A 6 5.899 8.756 14.668 1.00 52.45 H new HETATM 0 HB DBU A 6 4.232 9.861 13.306 1.00 15.11 H new ATOM 81 N CYS A 7 0.285 9.567 13.828 1.00 21.50 N ATOM 82 CA CYS A 7 -0.808 10.155 13.063 1.00 5.43 C ATOM 83 C CYS A 7 -0.691 11.677 13.031 1.00 63.43 C ATOM 84 O CYS A 7 -0.713 12.288 11.963 1.00 11.32 O ATOM 85 CB CYS A 7 -2.155 9.749 13.664 1.00 41.24 C ATOM 86 SG CYS A 7 -2.503 7.964 13.568 1.00 34.33 S ATOM 0 H CYS A 7 -0.014 9.006 14.626 1.00 21.50 H new ATOM 0 HA CYS A 7 -0.746 9.781 12.041 1.00 5.43 H new ATOM 0 HB2 CYS A 7 -2.183 10.058 14.709 1.00 41.24 H new ATOM 0 HB3 CYS A 7 -2.949 10.291 13.150 1.00 41.24 H new ATOM 91 N ALA A 8 -0.566 12.280 14.208 1.00 4.21 N ATOM 92 CA ALA A 8 -0.443 13.729 14.315 1.00 62.33 C ATOM 93 C ALA A 8 0.826 14.224 13.630 1.00 64.03 C ATOM 94 O ALA A 8 1.034 15.429 13.484 1.00 24.10 O ATOM 95 CB ALA A 8 -0.457 14.153 15.776 1.00 45.43 C ATOM 0 H ALA A 8 -0.547 11.788 15.101 1.00 4.21 H new ATOM 0 HA ALA A 8 -1.297 14.180 13.809 1.00 62.33 H new ATOM 0 HB1 ALA A 8 -0.364 15.237 15.841 1.00 45.43 H new ATOM 0 HB2 ALA A 8 -1.394 13.840 16.237 1.00 45.43 H new ATOM 0 HB3 ALA A 8 0.378 13.686 16.299 1.00 45.43 H new ATOM 101 N ILE A 9 1.672 13.288 13.212 1.00 35.41 N ATOM 102 CA ILE A 9 2.920 13.630 12.542 1.00 0.12 C ATOM 103 C ILE A 9 2.778 13.526 11.028 1.00 53.25 C ATOM 104 O ILE A 9 3.164 14.436 10.293 1.00 64.03 O ATOM 105 CB ILE A 9 4.074 12.719 13.002 1.00 53.12 C ATOM 106 CG1 ILE A 9 4.159 12.699 14.529 1.00 2.13 C ATOM 107 CG2 ILE A 9 5.390 13.186 12.398 1.00 11.13 C ATOM 108 CD1 ILE A 9 5.435 12.080 15.055 1.00 21.41 C ATOM 0 H ILE A 9 1.515 12.287 13.326 1.00 35.41 H new ATOM 0 HA ILE A 9 3.151 14.660 12.813 1.00 0.12 H new ATOM 0 HB ILE A 9 3.878 11.705 12.655 1.00 53.12 H new ATOM 0 HG12 ILE A 9 4.079 13.720 14.903 1.00 2.13 H new ATOM 0 HG13 ILE A 9 3.307 12.147 14.925 1.00 2.13 H new ATOM 0 HG21 ILE A 9 6.196 12.533 12.732 1.00 11.13 H new ATOM 0 HG22 ILE A 9 5.323 13.153 11.311 1.00 11.13 H new ATOM 0 HG23 ILE A 9 5.595 14.208 12.718 1.00 11.13 H new ATOM 0 HD11 ILE A 9 5.427 12.100 16.145 1.00 21.41 H new ATOM 0 HD12 ILE A 9 5.507 11.048 14.711 1.00 21.41 H new ATOM 0 HD13 ILE A 9 6.292 12.646 14.689 1.00 21.41 H new ATOM 120 N LEU A 10 2.219 12.413 10.566 1.00 32.35 N ATOM 121 CA LEU A 10 2.023 12.190 9.138 1.00 32.22 C ATOM 122 C LEU A 10 0.605 12.564 8.718 1.00 1.51 C ATOM 123 O LEU A 10 0.000 11.909 7.868 1.00 41.21 O ATOM 124 CB LEU A 10 2.301 10.727 8.787 1.00 1.14 C ATOM 125 CG LEU A 10 2.875 10.469 7.394 1.00 62.41 C ATOM 126 CD1 LEU A 10 3.750 9.225 7.399 1.00 22.24 C ATOM 127 CD2 LEU A 10 1.755 10.331 6.373 1.00 63.51 C ATOM 0 H LEU A 10 1.893 11.650 11.160 1.00 32.35 H new ATOM 0 HA LEU A 10 2.723 12.827 8.597 1.00 32.22 H new ATOM 0 HB2 LEU A 10 2.994 10.323 9.524 1.00 1.14 H new ATOM 0 HB3 LEU A 10 1.370 10.168 8.884 1.00 1.14 H new ATOM 0 HG LEU A 10 3.493 11.322 7.113 1.00 62.41 H new ATOM 0 HD11 LEU A 10 4.150 9.057 6.399 1.00 22.24 H new ATOM 0 HD12 LEU A 10 4.573 9.362 8.100 1.00 22.24 H new ATOM 0 HD13 LEU A 10 3.155 8.363 7.701 1.00 22.24 H new ATOM 0 HD21 LEU A 10 2.182 10.148 5.387 1.00 63.51 H new ATOM 0 HD22 LEU A 10 1.111 9.497 6.650 1.00 63.51 H new ATOM 0 HD23 LEU A 10 1.169 11.250 6.349 1.00 63.51 H new HETATM 139 N DAL A 11 0.080 13.621 9.315 1.00 54.11 N HETATM 140 CA DAL A 11 -1.265 14.079 9.006 1.00 11.42 C HETATM 141 CB DAL A 11 -1.428 14.239 7.498 1.00 75.31 C HETATM 142 C DAL A 11 -1.570 15.406 9.701 1.00 31.31 C HETATM 143 O DAL A 11 -1.291 16.481 9.170 1.00 23.13 O HETATM 0 HB2 DAL A 11 -1.255 13.280 7.010 1.00 75.31 H new HETATM 0 HB1 DAL A 11 -2.438 14.582 7.276 1.00 75.31 H new HETATM 0 HA DAL A 11 -1.968 13.331 9.372 1.00 11.42 H new ATOM 148 N LYS A 12 -2.150 15.318 10.893 1.00 34.02 N ATOM 149 CA LYS A 12 -2.499 16.505 11.664 1.00 11.42 C ATOM 150 C LYS A 12 -3.147 16.122 12.991 1.00 63.11 C ATOM 151 O LYS A 12 -4.079 15.320 13.045 1.00 30.42 O ATOM 152 CB LYS A 12 -3.447 17.400 10.862 1.00 61.44 C ATOM 153 CG LYS A 12 -4.562 16.636 10.168 1.00 45.25 C ATOM 154 CD LYS A 12 -5.625 17.575 9.622 1.00 23.11 C ATOM 155 CE LYS A 12 -6.536 18.087 10.727 1.00 70.11 C ATOM 156 NZ LYS A 12 -6.013 19.338 11.342 1.00 11.20 N ATOM 0 H LYS A 12 -2.388 14.436 11.346 1.00 34.02 H new ATOM 0 HA LYS A 12 -1.581 17.054 11.873 1.00 11.42 H new ATOM 0 HB2 LYS A 12 -3.886 18.141 11.530 1.00 61.44 H new ATOM 0 HB3 LYS A 12 -2.872 17.946 10.114 1.00 61.44 H new ATOM 0 HG2 LYS A 12 -4.146 16.043 9.354 1.00 45.25 H new ATOM 0 HG3 LYS A 12 -5.018 15.938 10.870 1.00 45.25 H new ATOM 0 HD2 LYS A 12 -5.146 18.418 9.124 1.00 23.11 H new ATOM 0 HD3 LYS A 12 -6.219 17.056 8.870 1.00 23.11 H new ATOM 0 HE2 LYS A 12 -7.531 18.270 10.322 1.00 70.11 H new ATOM 0 HE3 LYS A 12 -6.641 17.321 11.495 1.00 70.11 H new ATOM 0 HZ1 LYS A 12 -5.702 19.143 12.315 1.00 11.20 H new ATOM 0 HZ2 LYS A 12 -5.208 19.688 10.785 1.00 11.20 H new ATOM 0 HZ3 LYS A 12 -6.763 20.058 11.356 1.00 11.20 H new ATOM 170 N PRO A 13 -2.644 16.708 14.087 1.00 4.33 N ATOM 171 CA PRO A 13 -3.160 16.444 15.434 1.00 42.43 C ATOM 172 C PRO A 13 -4.554 17.025 15.644 1.00 72.51 C ATOM 173 O PRO A 13 -5.021 17.848 14.855 1.00 22.32 O ATOM 174 CB PRO A 13 -2.147 17.143 16.345 1.00 72.40 C ATOM 175 CG PRO A 13 -1.554 18.216 15.500 1.00 51.35 C ATOM 176 CD PRO A 13 -1.532 17.674 14.097 1.00 54.50 C ATOM 0 HA PRO A 13 -3.264 15.377 15.629 1.00 42.43 H new ATOM 0 HB2 PRO A 13 -2.630 17.558 17.230 1.00 72.40 H new ATOM 0 HB3 PRO A 13 -1.384 16.448 16.695 1.00 72.40 H new ATOM 0 HG2 PRO A 13 -2.146 19.129 15.556 1.00 51.35 H new ATOM 0 HG3 PRO A 13 -0.548 18.467 15.837 1.00 51.35 H new ATOM 0 HD2 PRO A 13 -1.678 18.463 13.359 1.00 54.50 H new ATOM 0 HD3 PRO A 13 -0.581 17.194 13.866 1.00 54.50 H new ATOM 184 N LEU A 14 -5.215 16.591 16.712 1.00 53.24 N ATOM 185 CA LEU A 14 -6.558 17.068 17.026 1.00 5.41 C ATOM 186 C LEU A 14 -6.501 18.323 17.892 1.00 24.21 C ATOM 187 O LEU A 14 -5.461 18.973 17.994 1.00 61.43 O ATOM 188 CB LEU A 14 -7.354 15.976 17.742 1.00 3.13 C ATOM 189 CG LEU A 14 -8.849 15.920 17.428 1.00 11.01 C ATOM 190 CD1 LEU A 14 -9.116 14.969 16.272 1.00 53.11 C ATOM 191 CD2 LEU A 14 -9.637 15.500 18.660 1.00 74.30 C ATOM 0 H LEU A 14 -4.843 15.910 17.375 1.00 53.24 H new ATOM 0 HA LEU A 14 -7.057 17.317 16.089 1.00 5.41 H new ATOM 0 HB2 LEU A 14 -6.914 15.011 17.492 1.00 3.13 H new ATOM 0 HB3 LEU A 14 -7.234 16.112 18.817 1.00 3.13 H new ATOM 0 HG LEU A 14 -9.177 16.917 17.134 1.00 11.01 H new ATOM 0 HD11 LEU A 14 -10.185 14.942 16.063 1.00 53.11 H new ATOM 0 HD12 LEU A 14 -8.582 15.313 15.387 1.00 53.11 H new ATOM 0 HD13 LEU A 14 -8.773 13.969 16.537 1.00 53.11 H new ATOM 0 HD21 LEU A 14 -10.699 15.465 18.418 1.00 74.30 H new ATOM 0 HD22 LEU A 14 -9.306 14.513 18.984 1.00 74.30 H new ATOM 0 HD23 LEU A 14 -9.471 16.220 19.461 1.00 74.30 H new ATOM 203 N GLY A 15 -7.626 18.656 18.517 1.00 40.21 N ATOM 204 CA GLY A 15 -7.682 19.830 19.368 1.00 10.30 C ATOM 205 C GLY A 15 -7.018 21.037 18.735 1.00 15.33 C ATOM 206 O GLY A 15 -6.414 21.855 19.427 1.00 1.22 O ATOM 0 H GLY A 15 -8.500 18.134 18.449 1.00 40.21 H new ATOM 0 HA2 GLY A 15 -8.723 20.066 19.588 1.00 10.30 H new ATOM 0 HA3 GLY A 15 -7.197 19.609 20.319 1.00 10.30 H new ATOM 210 N ASN A 16 -7.130 21.148 17.415 1.00 11.05 N ATOM 211 CA ASN A 16 -6.534 22.263 16.689 1.00 43.11 C ATOM 212 C ASN A 16 -5.045 22.382 17.001 1.00 11.14 C ATOM 213 O ASN A 16 -4.541 21.740 17.922 1.00 44.15 O ATOM 214 CB ASN A 16 -7.247 23.570 17.043 1.00 23.44 C ATOM 215 CG ASN A 16 -6.575 24.303 18.188 1.00 24.10 C ATOM 216 OD1 ASN A 16 -5.536 25.068 17.872 1.00 73.43 O flip ATOM 217 ND2 ASN A 16 -6.984 24.183 19.343 1.00 55.23 N flip ATOM 0 H ASN A 16 -7.628 20.480 16.827 1.00 11.05 H new ATOM 0 HA ASN A 16 -6.649 22.072 15.622 1.00 43.11 H new ATOM 0 HB2 ASN A 16 -7.271 24.217 16.166 1.00 23.44 H new ATOM 0 HB3 ASN A 16 -8.282 23.356 17.310 1.00 23.44 H new ATOM 0 HD21 ASN A 16 -7.786 23.584 19.540 1.00 55.23 H new ATOM 0 HD22 ASN A 16 -6.521 24.682 20.102 1.00 55.23 H new ATOM 224 N ASN A 17 -4.348 23.209 16.229 1.00 71.24 N ATOM 225 CA ASN A 17 -2.917 23.412 16.423 1.00 51.52 C ATOM 226 C ASN A 17 -2.364 24.398 15.398 1.00 62.55 C ATOM 227 O ASN A 17 -2.115 25.561 15.710 1.00 23.04 O ATOM 228 CB ASN A 17 -2.173 22.080 16.320 1.00 65.23 C ATOM 229 CG ASN A 17 -0.681 22.265 16.119 1.00 62.01 C ATOM 230 OD1 ASN A 17 -0.160 23.374 16.238 1.00 12.20 O ATOM 231 ND2 ASN A 17 0.014 21.176 15.812 1.00 63.10 N ATOM 0 H ASN A 17 -4.751 23.749 15.463 1.00 71.24 H new ATOM 0 HA ASN A 17 -2.766 23.828 17.419 1.00 51.52 H new ATOM 0 HB2 ASN A 17 -2.346 21.500 17.226 1.00 65.23 H new ATOM 0 HB3 ASN A 17 -2.580 21.503 15.490 1.00 65.23 H new ATOM 0 HD21 ASN A 17 1.021 21.239 15.665 1.00 63.10 H new ATOM 0 HD22 ASN A 17 -0.459 20.277 15.724 1.00 63.10 H new ATOM 238 N GLY A 18 -2.174 23.922 14.170 1.00 14.22 N ATOM 239 CA GLY A 18 -1.652 24.774 13.117 1.00 35.33 C ATOM 240 C GLY A 18 -0.553 24.101 12.319 1.00 13.12 C ATOM 241 O GLY A 18 0.067 24.724 11.457 1.00 71.54 O ATOM 0 H GLY A 18 -2.372 22.962 13.886 1.00 14.22 H new ATOM 0 HA2 GLY A 18 -2.463 25.056 12.446 1.00 35.33 H new ATOM 0 HA3 GLY A 18 -1.267 25.694 13.556 1.00 35.33 H new ATOM 245 N TYR A 19 -0.310 22.828 12.607 1.00 22.55 N ATOM 246 CA TYR A 19 0.725 22.071 11.913 1.00 4.10 C ATOM 247 C TYR A 19 0.266 21.678 10.512 1.00 10.32 C ATOM 248 O TYR A 19 -0.711 22.218 9.992 1.00 14.31 O ATOM 249 CB TYR A 19 1.093 20.819 12.711 1.00 64.02 C ATOM 250 CG TYR A 19 2.531 20.387 12.530 1.00 30.40 C ATOM 251 CD1 TYR A 19 3.579 21.194 12.954 1.00 12.41 C ATOM 252 CD2 TYR A 19 2.841 19.169 11.936 1.00 42.42 C ATOM 253 CE1 TYR A 19 4.894 20.804 12.790 1.00 34.40 C ATOM 254 CE2 TYR A 19 4.153 18.770 11.769 1.00 21.21 C ATOM 255 CZ TYR A 19 5.176 19.590 12.197 1.00 14.53 C ATOM 256 OH TYR A 19 6.484 19.197 12.033 1.00 30.15 O ATOM 0 H TYR A 19 -0.816 22.298 13.317 1.00 22.55 H new ATOM 0 HA TYR A 19 1.605 22.707 11.822 1.00 4.10 H new ATOM 0 HB2 TYR A 19 0.909 21.005 13.769 1.00 64.02 H new ATOM 0 HB3 TYR A 19 0.436 20.002 12.412 1.00 64.02 H new ATOM 0 HD1 TYR A 19 3.362 22.144 13.420 1.00 12.41 H new ATOM 0 HD2 TYR A 19 2.043 18.524 11.599 1.00 42.42 H new ATOM 0 HE1 TYR A 19 5.697 21.445 13.124 1.00 34.40 H new ATOM 0 HE2 TYR A 19 4.377 17.820 11.305 1.00 21.21 H new ATOM 0 HH TYR A 19 6.510 18.318 11.601 1.00 30.15 H new ATOM 266 N LEU A 20 0.978 20.734 9.907 1.00 55.14 N ATOM 267 CA LEU A 20 0.644 20.267 8.566 1.00 60.45 C ATOM 268 C LEU A 20 1.342 18.945 8.261 1.00 74.24 C ATOM 269 O LEU A 20 2.229 18.514 8.998 1.00 73.00 O ATOM 270 CB LEU A 20 1.039 21.316 7.525 1.00 15.43 C ATOM 271 CG LEU A 20 0.753 20.957 6.067 1.00 71.52 C ATOM 272 CD1 LEU A 20 -0.732 20.698 5.862 1.00 43.13 C ATOM 273 CD2 LEU A 20 1.237 22.062 5.140 1.00 12.31 C ATOM 0 H LEU A 20 1.790 20.277 10.323 1.00 55.14 H new ATOM 0 HA LEU A 20 -0.433 20.108 8.522 1.00 60.45 H new ATOM 0 HB2 LEU A 20 0.518 22.244 7.758 1.00 15.43 H new ATOM 0 HB3 LEU A 20 2.106 21.515 7.626 1.00 15.43 H new ATOM 0 HG LEU A 20 1.297 20.044 5.825 1.00 71.52 H new ATOM 0 HD11 LEU A 20 -0.916 20.444 4.818 1.00 43.13 H new ATOM 0 HD12 LEU A 20 -1.048 19.871 6.498 1.00 43.13 H new ATOM 0 HD13 LEU A 20 -1.297 21.593 6.123 1.00 43.13 H new ATOM 0 HD21 LEU A 20 1.025 21.789 4.106 1.00 12.31 H new ATOM 0 HD22 LEU A 20 0.722 22.992 5.382 1.00 12.31 H new ATOM 0 HD23 LEU A 20 2.311 22.198 5.266 1.00 12.31 H new ATOM 285 N CYS A 21 0.936 18.306 7.168 1.00 3.20 N ATOM 286 CA CYS A 21 1.523 17.034 6.763 1.00 13.32 C ATOM 287 C CYS A 21 2.799 17.256 5.957 1.00 60.03 C ATOM 288 O CYS A 21 3.318 18.371 5.895 1.00 42.44 O ATOM 289 CB CYS A 21 0.519 16.226 5.939 1.00 63.43 C ATOM 290 SG CYS A 21 0.124 14.592 6.642 1.00 11.41 S ATOM 0 H CYS A 21 0.203 18.649 6.547 1.00 3.20 H new ATOM 0 HA CYS A 21 1.777 16.475 7.664 1.00 13.32 H new ATOM 0 HB2 CYS A 21 -0.402 16.801 5.843 1.00 63.43 H new ATOM 0 HB3 CYS A 21 0.916 16.090 4.933 1.00 63.43 H new HETATM 295 N DBB A 22 3.295 16.193 5.345 1.00 14.23 N HETATM 296 CA DBB A 22 4.509 16.261 4.550 1.00 3.44 C HETATM 297 C DBB A 22 5.583 17.052 5.274 1.00 1.32 C HETATM 298 O DBB A 22 6.197 17.951 4.699 1.00 24.11 O HETATM 299 CB DBB A 22 5.038 14.848 4.230 1.00 75.55 C HETATM 300 CG DBB A 22 3.874 13.991 3.731 1.00 14.21 C HETATM 0 HG3 DBB A 22 3.107 13.933 4.504 1.00 14.21 H new HETATM 0 HG2 DBB A 22 3.451 14.440 2.833 1.00 14.21 H new HETATM 0 HG1 DBB A 22 4.233 12.988 3.501 1.00 14.21 H new HETATM 0 HB2 DBB A 22 5.483 14.401 5.119 1.00 75.55 H new HETATM 0 HA DBB A 22 4.263 16.766 3.616 1.00 3.44 H new HETATM 0 H1 DBB A 22 2.480 15.692 4.990 1.00 14.23 H new ATOM 307 N VAL A 23 5.796 16.730 6.546 1.00 23.21 N ATOM 308 CA VAL A 23 6.787 17.428 7.356 1.00 1.31 C ATOM 309 C VAL A 23 7.627 16.446 8.165 1.00 11.10 C ATOM 310 O VAL A 23 7.148 15.379 8.552 1.00 42.12 O ATOM 311 CB VAL A 23 6.121 18.430 8.318 1.00 54.24 C ATOM 312 CG1 VAL A 23 7.171 19.279 9.017 1.00 42.33 C ATOM 313 CG2 VAL A 23 5.127 19.306 7.569 1.00 20.22 C ATOM 0 H VAL A 23 5.295 15.990 7.038 1.00 23.21 H new ATOM 0 HA VAL A 23 7.433 17.972 6.666 1.00 1.31 H new ATOM 0 HB VAL A 23 5.577 17.870 9.079 1.00 54.24 H new ATOM 0 HG11 VAL A 23 6.681 19.981 9.692 1.00 42.33 H new ATOM 0 HG12 VAL A 23 7.840 18.634 9.587 1.00 42.33 H new ATOM 0 HG13 VAL A 23 7.746 19.832 8.274 1.00 42.33 H new ATOM 0 HG21 VAL A 23 4.665 20.008 8.263 1.00 20.22 H new ATOM 0 HG22 VAL A 23 5.647 19.858 6.786 1.00 20.22 H new ATOM 0 HG23 VAL A 23 4.356 18.680 7.120 1.00 20.22 H new HETATM 323 N DBB A 24 8.873 16.812 8.415 1.00 12.24 N HETATM 324 CA DBB A 24 9.784 15.968 9.169 1.00 65.31 C HETATM 325 C DBB A 24 10.225 14.776 8.340 1.00 72.25 C HETATM 326 O DBB A 24 9.786 14.604 7.202 1.00 31.11 O HETATM 327 CB DBB A 24 11.024 16.765 9.625 1.00 0.31 C HETATM 328 CG DBB A 24 10.629 18.233 9.789 1.00 62.13 C HETATM 0 HG3 DBB A 24 10.269 18.621 8.836 1.00 62.13 H new HETATM 0 HG2 DBB A 24 9.840 18.316 10.536 1.00 62.13 H new HETATM 0 HG1 DBB A 24 11.496 18.809 10.111 1.00 62.13 H new HETATM 0 HB2 DBB A 24 11.826 16.669 8.893 1.00 0.31 H new HETATM 0 HA DBB A 24 9.250 15.611 10.049 1.00 65.31 H new ATOM 335 N LYS A 25 11.110 13.961 8.903 1.00 31.41 N ATOM 336 CA LYS A 25 11.627 12.791 8.203 1.00 22.33 C ATOM 337 C LYS A 25 10.653 12.326 7.126 1.00 53.23 C ATOM 338 O LYS A 25 11.064 11.858 6.065 1.00 43.54 O ATOM 339 CB LYS A 25 11.889 11.653 9.193 1.00 4.43 C ATOM 340 CG LYS A 25 13.356 11.275 9.311 1.00 53.23 C ATOM 341 CD LYS A 25 13.915 10.792 7.983 1.00 31.42 C ATOM 342 CE LYS A 25 13.183 9.554 7.488 1.00 61.40 C ATOM 343 NZ LYS A 25 12.796 8.653 8.609 1.00 62.53 N ATOM 0 H LYS A 25 11.485 14.089 9.843 1.00 31.41 H new ATOM 0 HA LYS A 25 12.565 13.071 7.724 1.00 22.33 H new ATOM 0 HB2 LYS A 25 11.517 11.944 10.175 1.00 4.43 H new ATOM 0 HB3 LYS A 25 11.320 10.776 8.884 1.00 4.43 H new ATOM 0 HG2 LYS A 25 13.928 12.136 9.656 1.00 53.23 H new ATOM 0 HG3 LYS A 25 13.472 10.493 10.062 1.00 53.23 H new ATOM 0 HD2 LYS A 25 13.832 11.586 7.241 1.00 31.42 H new ATOM 0 HD3 LYS A 25 14.976 10.569 8.093 1.00 31.42 H new ATOM 0 HE2 LYS A 25 12.291 9.855 6.939 1.00 61.40 H new ATOM 0 HE3 LYS A 25 13.819 9.011 6.789 1.00 61.40 H new ATOM 0 HZ1 LYS A 25 12.584 7.706 8.236 1.00 62.53 H new ATOM 0 HZ2 LYS A 25 13.580 8.589 9.290 1.00 62.53 H new ATOM 0 HZ3 LYS A 25 11.954 9.034 9.086 1.00 62.53 H new ATOM 357 N GLU A 26 9.360 12.460 7.406 1.00 40.15 N ATOM 358 CA GLU A 26 8.328 12.054 6.459 1.00 41.24 C ATOM 359 C GLU A 26 8.600 12.637 5.075 1.00 61.13 C ATOM 360 O GLU A 26 8.564 11.925 4.071 1.00 74.04 O ATOM 361 CB GLU A 26 6.950 12.501 6.950 1.00 35.41 C ATOM 362 CG GLU A 26 6.790 12.433 8.460 1.00 63.04 C ATOM 363 CD GLU A 26 5.346 12.571 8.901 1.00 41.44 C ATOM 364 OE1 GLU A 26 4.755 13.647 8.670 1.00 70.35 O ATOM 365 OE2 GLU A 26 4.807 11.603 9.477 1.00 41.30 O ATOM 0 H GLU A 26 9.003 12.846 8.280 1.00 40.15 H new ATOM 0 HA GLU A 26 8.345 10.967 6.386 1.00 41.24 H new ATOM 0 HB2 GLU A 26 6.770 13.524 6.620 1.00 35.41 H new ATOM 0 HB3 GLU A 26 6.188 11.877 6.484 1.00 35.41 H new ATOM 0 HG2 GLU A 26 7.187 11.484 8.821 1.00 63.04 H new ATOM 0 HG3 GLU A 26 7.384 13.223 8.920 1.00 63.04 H new ATOM 372 N CYS A 27 8.872 13.937 5.030 1.00 61.24 N ATOM 373 CA CYS A 27 9.149 14.617 3.770 1.00 3.35 C ATOM 374 C CYS A 27 10.492 15.340 3.827 1.00 62.01 C ATOM 375 O CYS A 27 11.030 15.753 2.800 1.00 71.21 O ATOM 376 CB CYS A 27 8.034 15.614 3.449 1.00 3.43 C ATOM 377 SG CYS A 27 6.431 14.839 3.066 1.00 61.22 S ATOM 0 H CYS A 27 8.907 14.541 5.851 1.00 61.24 H new ATOM 0 HA CYS A 27 9.193 13.866 2.982 1.00 3.35 H new ATOM 0 HB2 CYS A 27 7.907 16.286 4.298 1.00 3.43 H new ATOM 0 HB3 CYS A 27 8.341 16.226 2.601 1.00 3.43 H new ATOM 382 N MET A 28 11.028 15.489 5.034 1.00 34.42 N ATOM 383 CA MET A 28 12.308 16.160 5.225 1.00 61.15 C ATOM 384 C MET A 28 13.258 15.296 6.048 1.00 60.44 C ATOM 385 O MET A 28 13.037 15.043 7.232 1.00 32.21 O ATOM 386 CB MET A 28 12.103 17.511 5.913 1.00 32.51 C ATOM 387 CG MET A 28 13.031 18.601 5.402 1.00 74.42 C ATOM 388 SD MET A 28 12.902 18.843 3.620 1.00 63.53 S ATOM 389 CE MET A 28 11.479 19.925 3.527 1.00 54.43 C ATOM 0 H MET A 28 10.595 15.154 5.895 1.00 34.42 H new ATOM 0 HA MET A 28 12.753 16.324 4.244 1.00 61.15 H new ATOM 0 HB2 MET A 28 11.070 17.829 5.771 1.00 32.51 H new ATOM 0 HB3 MET A 28 12.254 17.390 6.986 1.00 32.51 H new ATOM 0 HG2 MET A 28 12.800 19.537 5.910 1.00 74.42 H new ATOM 0 HG3 MET A 28 14.060 18.346 5.657 1.00 74.42 H new ATOM 0 HE1 MET A 28 11.272 20.166 2.484 1.00 54.43 H new ATOM 0 HE2 MET A 28 10.613 19.426 3.963 1.00 54.43 H new ATOM 0 HE3 MET A 28 11.684 20.843 4.078 1.00 54.43 H new ATOM 399 N PRO A 29 14.341 14.830 5.408 1.00 41.43 N ATOM 400 CA PRO A 29 15.346 13.988 6.062 1.00 22.52 C ATOM 401 C PRO A 29 16.165 14.756 7.094 1.00 52.44 C ATOM 402 O PRO A 29 16.870 14.162 7.909 1.00 62.14 O ATOM 403 CB PRO A 29 16.237 13.533 4.903 1.00 30.14 C ATOM 404 CG PRO A 29 16.081 14.592 3.867 1.00 12.15 C ATOM 405 CD PRO A 29 14.668 15.092 3.996 1.00 24.10 C ATOM 0 HA PRO A 29 14.891 13.167 6.616 1.00 22.52 H new ATOM 0 HB2 PRO A 29 17.276 13.436 5.217 1.00 30.14 H new ATOM 0 HB3 PRO A 29 15.927 12.559 4.524 1.00 30.14 H new ATOM 0 HG2 PRO A 29 16.797 15.399 4.023 1.00 12.15 H new ATOM 0 HG3 PRO A 29 16.264 14.192 2.870 1.00 12.15 H new ATOM 0 HD2 PRO A 29 14.594 16.153 3.756 1.00 24.10 H new ATOM 0 HD3 PRO A 29 13.992 14.565 3.323 1.00 24.10 H new ATOM 413 N SER A 30 16.066 16.081 7.053 1.00 51.33 N ATOM 414 CA SER A 30 16.800 16.932 7.982 1.00 23.20 C ATOM 415 C SER A 30 16.113 16.969 9.343 1.00 15.44 C ATOM 416 O SER A 30 16.233 17.944 10.087 1.00 64.25 O ATOM 417 CB SER A 30 16.923 18.350 7.421 1.00 61.33 C ATOM 418 OG SER A 30 18.030 19.029 7.989 1.00 73.25 O ATOM 0 H SER A 30 15.484 16.588 6.386 1.00 51.33 H new ATOM 0 HA SER A 30 17.798 16.512 8.109 1.00 23.20 H new ATOM 0 HB2 SER A 30 17.035 18.307 6.338 1.00 61.33 H new ATOM 0 HB3 SER A 30 16.008 18.906 7.625 1.00 61.33 H new ATOM 0 HG SER A 30 17.958 19.011 8.966 1.00 73.25 H new ATOM 424 N CYS A 31 15.390 15.901 9.664 1.00 40.21 N ATOM 425 CA CYS A 31 14.682 15.810 10.935 1.00 75.13 C ATOM 426 C CYS A 31 15.530 15.092 11.980 1.00 3.33 C ATOM 427 O CYS A 31 15.438 13.876 12.141 1.00 44.21 O ATOM 428 CB CYS A 31 13.352 15.075 10.750 1.00 41.53 C ATOM 429 SG CYS A 31 11.885 16.084 11.136 1.00 43.41 S ATOM 0 H CYS A 31 15.279 15.086 9.061 1.00 40.21 H new ATOM 0 HA CYS A 31 14.485 16.823 11.286 1.00 75.13 H new ATOM 0 HB2 CYS A 31 13.281 14.729 9.719 1.00 41.53 H new ATOM 0 HB3 CYS A 31 13.347 14.189 11.385 1.00 41.53 H new ATOM 434 N ASN A 32 16.356 15.855 12.689 1.00 43.41 N ATOM 435 CA ASN A 32 17.222 15.293 13.719 1.00 31.01 C ATOM 436 C ASN A 32 16.609 15.477 15.104 1.00 23.23 C ATOM 437 O ASN A 32 15.879 14.613 15.590 1.00 4.22 O ATOM 438 CB ASN A 32 18.603 15.950 13.669 1.00 71.23 C ATOM 439 CG ASN A 32 19.662 15.125 14.375 1.00 74.13 C ATOM 440 OD1 ASN A 32 19.906 15.299 15.569 1.00 73.32 O ATOM 441 ND2 ASN A 32 20.296 14.221 13.637 1.00 4.23 N ATOM 0 H ASN A 32 16.444 16.864 12.569 1.00 43.41 H new ATOM 0 HA ASN A 32 17.328 14.225 13.526 1.00 31.01 H new ATOM 0 HB2 ASN A 32 18.895 16.097 12.629 1.00 71.23 H new ATOM 0 HB3 ASN A 32 18.550 16.937 14.128 1.00 71.23 H new ATOM 0 HD21 ASN A 32 21.019 13.636 14.057 1.00 4.23 H new ATOM 0 HD22 ASN A 32 20.060 14.112 12.651 1.00 4.23 H new TER 448 ASN A 32