USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 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= -1.39! C(o=-7.6!,f=-9.4!) USER MOD Set 1.2: A 17 ASN : amide:sc= -6.21! C(o=-7.6!,f=-14!) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.26 (180deg=-0.848) 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 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.81! C(o=-1.8!,f=-7.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 0.176 4.548 12.434 1.00 4.32 C HETATM 2 C3 2KT A 1 0.909 3.917 13.288 1.00 54.32 C HETATM 3 C2 2KT A 1 2.106 4.342 13.363 1.00 14.42 C HETATM 4 O3 2KT A 1 2.912 4.159 12.447 1.00 15.44 O HETATM 5 C1 2KT A 1 2.514 5.004 14.454 1.00 50.30 C HETATM 6 O1 2KT A 1 1.711 5.148 15.376 1.00 32.23 O HETATM 0 H43 2KT A 1 0.124 5.602 12.707 1.00 4.32 H new HETATM 0 H42 2KT A 1 0.612 4.452 11.439 1.00 4.32 H new HETATM 0 H41 2KT A 1 -0.828 4.124 12.433 1.00 4.32 H new HETATM 0 H32 2KT A 1 0.447 3.992 14.272 1.00 54.32 H new HETATM 0 H31 2KT A 1 0.927 2.860 13.024 1.00 54.32 H new ATOM 12 N ILE A 2 3.756 5.475 14.496 1.00 71.24 N ATOM 13 CA ILE A 2 4.257 6.205 15.654 1.00 63.55 C ATOM 14 C ILE A 2 3.551 7.548 15.805 1.00 63.41 C ATOM 15 O ILE A 2 2.639 7.868 15.041 1.00 5.53 O ATOM 16 CB ILE A 2 5.776 6.444 15.554 1.00 35.30 C ATOM 17 CG1 ILE A 2 6.148 6.920 14.148 1.00 32.33 C ATOM 18 CG2 ILE A 2 6.536 5.174 15.908 1.00 10.40 C ATOM 19 CD1 ILE A 2 7.476 7.641 14.087 1.00 61.24 C ATOM 0 HA ILE A 2 4.051 5.589 16.529 1.00 63.55 H new ATOM 0 HB ILE A 2 6.055 7.221 16.266 1.00 35.30 H new ATOM 0 HG12 ILE A 2 6.179 6.060 13.478 1.00 32.33 H new ATOM 0 HG13 ILE A 2 5.366 7.584 13.779 1.00 32.33 H new ATOM 0 HG21 ILE A 2 7.608 5.358 15.833 1.00 10.40 H new ATOM 0 HG22 ILE A 2 6.290 4.875 16.927 1.00 10.40 H new ATOM 0 HG23 ILE A 2 6.256 4.378 15.218 1.00 10.40 H new ATOM 0 HD11 ILE A 2 7.675 7.950 13.061 1.00 61.24 H new ATOM 0 HD12 ILE A 2 7.443 8.520 14.731 1.00 61.24 H new ATOM 0 HD13 ILE A 2 8.268 6.973 14.425 1.00 61.24 H new HETATM 31 N DBB A 3 3.978 8.323 16.787 1.00 12.44 N HETATM 32 CA DBB A 3 3.389 9.626 17.048 1.00 50.33 C HETATM 33 C DBB A 3 2.606 9.614 18.347 1.00 35.31 C HETATM 34 O DBB A 3 2.351 10.664 18.938 1.00 32.13 O HETATM 35 CB DBB A 3 4.476 10.719 17.111 1.00 4.22 C HETATM 36 CG DBB A 3 5.355 10.609 15.865 1.00 53.30 C HETATM 0 HG3 DBB A 3 5.822 9.624 15.835 1.00 53.30 H new HETATM 0 HG2 DBB A 3 4.742 10.748 14.974 1.00 53.30 H new HETATM 0 HG1 DBB A 3 6.128 11.376 15.896 1.00 53.30 H new HETATM 0 HB2 DBB A 3 5.080 10.600 18.011 1.00 4.22 H new HETATM 0 HA DBB A 3 2.709 9.850 16.226 1.00 50.33 H new ATOM 43 N LEU A 4 2.206 8.424 18.783 1.00 60.15 N ATOM 44 CA LEU A 4 1.428 8.279 20.008 1.00 53.41 C ATOM 45 C LEU A 4 1.783 9.373 21.011 1.00 73.34 C ATOM 46 O LEU A 4 2.965 9.590 21.294 1.00 1.13 O ATOM 47 CB LEU A 4 1.670 6.903 20.630 1.00 53.02 C ATOM 48 CG LEU A 4 0.771 5.772 20.128 1.00 15.44 C ATOM 49 CD1 LEU A 4 1.226 5.296 18.758 1.00 24.31 C ATOM 50 CD2 LEU A 4 0.761 4.619 21.121 1.00 71.34 C ATOM 0 H LEU A 4 2.408 7.545 18.306 1.00 60.15 H new ATOM 0 HA LEU A 4 0.373 8.374 19.752 1.00 53.41 H new ATOM 0 HB2 LEU A 4 2.708 6.622 20.450 1.00 53.02 H new ATOM 0 HB3 LEU A 4 1.545 6.987 21.710 1.00 53.02 H new ATOM 0 HG LEU A 4 -0.246 6.155 20.036 1.00 15.44 H new ATOM 0 HD11 LEU A 4 0.574 4.491 18.417 1.00 24.31 H new ATOM 0 HD12 LEU A 4 1.179 6.124 18.051 1.00 24.31 H new ATOM 0 HD13 LEU A 4 2.251 4.931 18.822 1.00 24.31 H new ATOM 0 HD21 LEU A 4 0.116 3.823 20.748 1.00 71.34 H new ATOM 0 HD22 LEU A 4 1.774 4.237 21.245 1.00 71.34 H new ATOM 0 HD23 LEU A 4 0.385 4.970 22.082 1.00 71.34 H new HETATM 62 N DHA A 5 0.760 10.044 21.535 1.00 73.22 N HETATM 63 CA DHA A 5 0.961 11.045 22.449 1.00 30.14 C HETATM 64 CB DHA A 5 1.536 10.771 23.626 1.00 34.45 C HETATM 65 C DHA A 5 0.530 12.359 22.164 1.00 1.23 C HETATM 66 O DHA A 5 -0.654 12.686 22.294 1.00 14.03 O HETATM 0 HB2 DHA A 5 1.696 11.567 24.353 1.00 34.45 H new HETATM 0 HB1 DHA A 5 1.844 9.752 23.858 1.00 34.45 H new HETATM 70 N DBU A 6 1.458 13.170 21.669 1.00 22.34 N HETATM 71 CA DBU A 6 1.119 14.440 21.308 1.00 32.44 C HETATM 72 CB DBU A 6 0.767 15.341 22.239 1.00 42.12 C HETATM 73 CG DBU A 6 0.755 14.931 23.682 1.00 31.13 C HETATM 74 C DBU A 6 1.136 14.827 19.840 1.00 5.44 C HETATM 75 O DBU A 6 0.861 15.971 19.478 1.00 53.42 O HETATM 0 HG3 DBU A 6 0.054 14.108 23.821 1.00 31.13 H new HETATM 0 HG2 DBU A 6 1.754 14.610 23.977 1.00 31.13 H new HETATM 0 HG1 DBU A 6 0.448 15.776 24.298 1.00 31.13 H new HETATM 0 HB DBU A 6 0.494 16.356 21.950 1.00 42.12 H new ATOM 81 N CYS A 7 1.497 13.868 18.994 1.00 12.23 N ATOM 82 CA CYS A 7 1.592 14.109 17.560 1.00 54.23 C ATOM 83 C CYS A 7 0.232 14.492 16.981 1.00 22.33 C ATOM 84 O CYS A 7 0.068 15.574 16.420 1.00 54.14 O ATOM 85 CB CYS A 7 2.130 12.867 16.847 1.00 30.12 C ATOM 86 SG CYS A 7 3.827 12.410 17.329 1.00 54.35 S ATOM 0 H CYS A 7 1.729 12.916 19.278 1.00 12.23 H new ATOM 0 HA CYS A 7 2.282 14.938 17.402 1.00 54.23 H new ATOM 0 HB2 CYS A 7 1.467 12.027 17.053 1.00 30.12 H new ATOM 0 HB3 CYS A 7 2.103 13.038 15.771 1.00 30.12 H new ATOM 91 N ALA A 8 -0.739 13.595 17.124 1.00 45.24 N ATOM 92 CA ALA A 8 -2.084 13.839 16.618 1.00 43.11 C ATOM 93 C ALA A 8 -2.811 14.874 17.470 1.00 71.23 C ATOM 94 O ALA A 8 -3.979 15.181 17.227 1.00 45.21 O ATOM 95 CB ALA A 8 -2.874 12.540 16.573 1.00 72.22 C ATOM 0 H ALA A 8 -0.619 12.694 17.586 1.00 45.24 H new ATOM 0 HA ALA A 8 -1.999 14.235 15.606 1.00 43.11 H new ATOM 0 HB1 ALA A 8 -3.877 12.737 16.193 1.00 72.22 H new ATOM 0 HB2 ALA A 8 -2.370 11.830 15.917 1.00 72.22 H new ATOM 0 HB3 ALA A 8 -2.942 12.121 17.577 1.00 72.22 H new ATOM 101 N ILE A 9 -2.115 15.407 18.468 1.00 63.21 N ATOM 102 CA ILE A 9 -2.695 16.407 19.355 1.00 52.21 C ATOM 103 C ILE A 9 -2.330 17.818 18.906 1.00 2.01 C ATOM 104 O ILE A 9 -3.189 18.697 18.822 1.00 70.31 O ATOM 105 CB ILE A 9 -2.231 16.207 20.810 1.00 61.03 C ATOM 106 CG1 ILE A 9 -2.561 14.790 21.283 1.00 71.11 C ATOM 107 CG2 ILE A 9 -2.879 17.240 21.719 1.00 33.45 C ATOM 108 CD1 ILE A 9 -2.548 14.637 22.788 1.00 72.02 C ATOM 0 H ILE A 9 -1.148 15.163 18.683 1.00 63.21 H new ATOM 0 HA ILE A 9 -3.777 16.281 19.307 1.00 52.21 H new ATOM 0 HB ILE A 9 -1.150 16.341 20.853 1.00 61.03 H new ATOM 0 HG12 ILE A 9 -3.544 14.510 20.906 1.00 71.11 H new ATOM 0 HG13 ILE A 9 -1.843 14.094 20.849 1.00 71.11 H new ATOM 0 HG21 ILE A 9 -2.541 17.086 22.744 1.00 33.45 H new ATOM 0 HG22 ILE A 9 -2.598 18.241 21.391 1.00 33.45 H new ATOM 0 HG23 ILE A 9 -3.963 17.135 21.674 1.00 33.45 H new ATOM 0 HD11 ILE A 9 -2.790 13.607 23.051 1.00 72.02 H new ATOM 0 HD12 ILE A 9 -1.558 14.886 23.170 1.00 72.02 H new ATOM 0 HD13 ILE A 9 -3.286 15.307 23.228 1.00 72.02 H new ATOM 120 N LEU A 10 -1.050 18.028 18.617 1.00 13.24 N ATOM 121 CA LEU A 10 -0.570 19.333 18.175 1.00 72.34 C ATOM 122 C LEU A 10 -0.484 19.393 16.653 1.00 54.51 C ATOM 123 O LEU A 10 0.236 20.219 16.089 1.00 11.45 O ATOM 124 CB LEU A 10 0.800 19.628 18.786 1.00 3.23 C ATOM 125 CG LEU A 10 1.131 21.104 19.011 1.00 12.12 C ATOM 126 CD1 LEU A 10 0.211 21.703 20.064 1.00 73.23 C ATOM 127 CD2 LEU A 10 2.588 21.268 19.418 1.00 11.33 C ATOM 0 H LEU A 10 -0.326 17.312 18.681 1.00 13.24 H new ATOM 0 HA LEU A 10 -1.281 20.088 18.511 1.00 72.34 H new ATOM 0 HB2 LEU A 10 0.868 19.111 19.743 1.00 3.23 H new ATOM 0 HB3 LEU A 10 1.565 19.200 18.138 1.00 3.23 H new ATOM 0 HG LEU A 10 0.974 21.639 18.074 1.00 12.12 H new ATOM 0 HD11 LEU A 10 0.461 22.754 20.211 1.00 73.23 H new ATOM 0 HD12 LEU A 10 -0.824 21.619 19.733 1.00 73.23 H new ATOM 0 HD13 LEU A 10 0.336 21.166 21.004 1.00 73.23 H new ATOM 0 HD21 LEU A 10 2.806 22.325 19.574 1.00 11.33 H new ATOM 0 HD22 LEU A 10 2.772 20.720 20.342 1.00 11.33 H new ATOM 0 HD23 LEU A 10 3.232 20.877 18.630 1.00 11.33 H new HETATM 139 N DAL A 11 -1.223 18.518 15.991 1.00 5.22 N HETATM 140 CA DAL A 11 -1.227 18.470 14.538 1.00 2.02 C HETATM 141 CB DAL A 11 0.194 18.277 14.019 1.00 44.04 C HETATM 142 C DAL A 11 -1.824 19.745 13.945 1.00 75.13 C HETATM 143 O DAL A 11 -1.583 20.848 14.434 1.00 1.53 O HETATM 0 HB3 DAL A 11 0.818 19.108 14.349 1.00 44.04 H new HETATM 0 HA DAL A 11 -1.845 17.627 14.230 1.00 2.02 H new ATOM 148 N LYS A 12 -2.604 19.582 12.881 1.00 34.44 N ATOM 149 CA LYS A 12 -3.236 20.714 12.214 1.00 35.34 C ATOM 150 C LYS A 12 -4.685 20.396 11.858 1.00 70.41 C ATOM 151 O LYS A 12 -5.075 19.236 11.718 1.00 0.14 O ATOM 152 CB LYS A 12 -2.459 21.086 10.950 1.00 1.10 C ATOM 153 CG LYS A 12 -2.053 19.887 10.110 1.00 13.31 C ATOM 154 CD LYS A 12 -1.536 20.312 8.746 1.00 62.40 C ATOM 155 CE LYS A 12 -0.144 20.917 8.842 1.00 42.15 C ATOM 156 NZ LYS A 12 0.748 20.120 9.728 1.00 23.31 N ATOM 0 H LYS A 12 -2.813 18.676 12.462 1.00 34.44 H new ATOM 0 HA LYS A 12 -3.226 21.560 12.901 1.00 35.34 H new ATOM 0 HB2 LYS A 12 -3.069 21.755 10.343 1.00 1.10 H new ATOM 0 HB3 LYS A 12 -1.564 21.640 11.234 1.00 1.10 H new ATOM 0 HG2 LYS A 12 -1.282 19.320 10.632 1.00 13.31 H new ATOM 0 HG3 LYS A 12 -2.908 19.223 9.985 1.00 13.31 H new ATOM 0 HD2 LYS A 12 -1.514 19.450 8.079 1.00 62.40 H new ATOM 0 HD3 LYS A 12 -2.220 21.038 8.306 1.00 62.40 H new ATOM 0 HE2 LYS A 12 0.295 20.979 7.846 1.00 42.15 H new ATOM 0 HE3 LYS A 12 -0.217 21.936 9.222 1.00 42.15 H new ATOM 0 HZ1 LYS A 12 1.740 20.369 9.537 1.00 23.31 H new ATOM 0 HZ2 LYS A 12 0.524 20.327 10.722 1.00 23.31 H new ATOM 0 HZ3 LYS A 12 0.604 19.106 9.544 1.00 23.31 H new ATOM 170 N PRO A 13 -5.503 21.448 11.705 1.00 24.11 N ATOM 171 CA PRO A 13 -6.920 21.305 11.361 1.00 53.54 C ATOM 172 C PRO A 13 -7.123 20.816 9.931 1.00 71.12 C ATOM 173 O PRO A 13 -6.161 20.504 9.228 1.00 22.11 O ATOM 174 CB PRO A 13 -7.469 22.725 11.523 1.00 51.24 C ATOM 175 CG PRO A 13 -6.290 23.613 11.319 1.00 60.44 C ATOM 176 CD PRO A 13 -5.106 22.858 11.856 1.00 23.12 C ATOM 0 HA PRO A 13 -7.419 20.566 11.988 1.00 53.54 H new ATOM 0 HB2 PRO A 13 -8.252 22.932 10.793 1.00 51.24 H new ATOM 0 HB3 PRO A 13 -7.907 22.870 12.510 1.00 51.24 H new ATOM 0 HG2 PRO A 13 -6.157 23.848 10.263 1.00 60.44 H new ATOM 0 HG3 PRO A 13 -6.419 24.560 11.843 1.00 60.44 H new ATOM 0 HD2 PRO A 13 -4.199 23.082 11.295 1.00 23.12 H new ATOM 0 HD3 PRO A 13 -4.907 23.110 12.898 1.00 23.12 H new ATOM 184 N LEU A 14 -8.380 20.751 9.505 1.00 1.14 N ATOM 185 CA LEU A 14 -8.709 20.300 8.158 1.00 72.42 C ATOM 186 C LEU A 14 -8.491 21.416 7.141 1.00 32.32 C ATOM 187 O LEU A 14 -7.823 22.408 7.427 1.00 1.13 O ATOM 188 CB LEU A 14 -10.160 19.818 8.100 1.00 21.03 C ATOM 189 CG LEU A 14 -10.373 18.386 7.608 1.00 43.11 C ATOM 190 CD1 LEU A 14 -9.738 18.192 6.239 1.00 14.43 C ATOM 191 CD2 LEU A 14 -9.805 17.389 8.607 1.00 63.40 C ATOM 0 H LEU A 14 -9.188 21.005 10.073 1.00 1.14 H new ATOM 0 HA LEU A 14 -8.047 19.471 7.908 1.00 72.42 H new ATOM 0 HB2 LEU A 14 -10.591 19.906 9.097 1.00 21.03 H new ATOM 0 HB3 LEU A 14 -10.720 20.491 7.450 1.00 21.03 H new ATOM 0 HG LEU A 14 -11.445 18.209 7.517 1.00 43.11 H new ATOM 0 HD11 LEU A 14 -9.900 17.167 5.905 1.00 14.43 H new ATOM 0 HD12 LEU A 14 -10.191 18.882 5.527 1.00 14.43 H new ATOM 0 HD13 LEU A 14 -8.668 18.388 6.303 1.00 14.43 H new ATOM 0 HD21 LEU A 14 -9.966 16.375 8.240 1.00 63.40 H new ATOM 0 HD22 LEU A 14 -8.736 17.566 8.730 1.00 63.40 H new ATOM 0 HD23 LEU A 14 -10.306 17.511 9.568 1.00 63.40 H new ATOM 203 N GLY A 15 -9.062 21.246 5.952 1.00 14.54 N ATOM 204 CA GLY A 15 -8.921 22.248 4.912 1.00 44.20 C ATOM 205 C GLY A 15 -7.657 22.061 4.096 1.00 51.53 C ATOM 206 O GLY A 15 -6.556 22.032 4.643 1.00 44.43 O ATOM 0 H GLY A 15 -9.619 20.433 5.691 1.00 14.54 H new ATOM 0 HA2 GLY A 15 -9.787 22.206 4.251 1.00 44.20 H new ATOM 0 HA3 GLY A 15 -8.914 23.239 5.365 1.00 44.20 H new ATOM 210 N ASN A 16 -7.816 21.933 2.782 1.00 34.04 N ATOM 211 CA ASN A 16 -6.679 21.746 1.889 1.00 21.52 C ATOM 212 C ASN A 16 -5.702 20.721 2.459 1.00 15.35 C ATOM 213 O ASN A 16 -4.843 21.055 3.274 1.00 31.31 O ATOM 214 CB ASN A 16 -5.961 23.077 1.657 1.00 33.22 C ATOM 215 CG ASN A 16 -4.460 22.909 1.526 1.00 2.10 C ATOM 216 OD1 ASN A 16 -3.723 23.026 2.505 1.00 10.33 O ATOM 217 ND2 ASN A 16 -3.999 22.633 0.311 1.00 14.33 N ATOM 0 H ASN A 16 -8.721 21.955 2.313 1.00 34.04 H new ATOM 0 HA ASN A 16 -7.055 21.373 0.936 1.00 21.52 H new ATOM 0 HB2 ASN A 16 -6.352 23.545 0.753 1.00 33.22 H new ATOM 0 HB3 ASN A 16 -6.177 23.752 2.485 1.00 33.22 H new ATOM 0 HD21 ASN A 16 -2.998 22.509 0.161 1.00 14.33 H new ATOM 0 HD22 ASN A 16 -4.646 22.545 -0.472 1.00 14.33 H new ATOM 224 N ASN A 17 -5.842 19.473 2.024 1.00 5.24 N ATOM 225 CA ASN A 17 -4.972 18.400 2.491 1.00 22.43 C ATOM 226 C ASN A 17 -4.958 18.334 4.016 1.00 53.54 C ATOM 227 O ASN A 17 -5.653 19.096 4.686 1.00 15.41 O ATOM 228 CB ASN A 17 -3.549 18.603 1.966 1.00 73.52 C ATOM 229 CG ASN A 17 -2.782 19.641 2.761 1.00 24.43 C ATOM 230 OD1 ASN A 17 -2.743 19.593 3.991 1.00 65.52 O ATOM 231 ND2 ASN A 17 -2.166 20.586 2.061 1.00 55.50 N ATOM 0 H ASN A 17 -6.549 19.180 1.350 1.00 5.24 H new ATOM 0 HA ASN A 17 -5.363 17.458 2.108 1.00 22.43 H new ATOM 0 HB2 ASN A 17 -3.013 17.654 2.000 1.00 73.52 H new ATOM 0 HB3 ASN A 17 -3.591 18.908 0.920 1.00 73.52 H new ATOM 0 HD21 ASN A 17 -1.633 21.311 2.541 1.00 55.50 H new ATOM 0 HD22 ASN A 17 -2.225 20.587 1.043 1.00 55.50 H new ATOM 238 N GLY A 18 -4.161 17.418 4.556 1.00 2.25 N ATOM 239 CA GLY A 18 -4.071 17.270 5.997 1.00 0.53 C ATOM 240 C GLY A 18 -4.173 15.824 6.439 1.00 2.13 C ATOM 241 O GLY A 18 -5.262 15.336 6.743 1.00 65.44 O ATOM 0 H GLY A 18 -3.576 16.776 4.022 1.00 2.25 H new ATOM 0 HA2 GLY A 18 -3.125 17.687 6.343 1.00 0.53 H new ATOM 0 HA3 GLY A 18 -4.866 17.848 6.469 1.00 0.53 H new ATOM 245 N TYR A 19 -3.037 15.137 6.475 1.00 63.23 N ATOM 246 CA TYR A 19 -3.003 13.736 6.879 1.00 50.22 C ATOM 247 C TYR A 19 -2.412 13.587 8.277 1.00 31.23 C ATOM 248 O TYR A 19 -2.210 14.573 8.988 1.00 74.41 O ATOM 249 CB TYR A 19 -2.188 12.915 5.878 1.00 34.53 C ATOM 250 CG TYR A 19 -2.646 11.478 5.759 1.00 11.44 C ATOM 251 CD1 TYR A 19 -3.886 11.166 5.216 1.00 11.31 C ATOM 252 CD2 TYR A 19 -1.838 10.433 6.190 1.00 43.32 C ATOM 253 CE1 TYR A 19 -4.308 9.856 5.106 1.00 35.44 C ATOM 254 CE2 TYR A 19 -2.251 9.120 6.083 1.00 73.54 C ATOM 255 CZ TYR A 19 -3.488 8.836 5.541 1.00 65.23 C ATOM 256 OH TYR A 19 -3.904 7.529 5.432 1.00 70.22 O ATOM 0 H TYR A 19 -2.127 15.527 6.229 1.00 63.23 H new ATOM 0 HA TYR A 19 -4.027 13.363 6.896 1.00 50.22 H new ATOM 0 HB2 TYR A 19 -2.247 13.389 4.898 1.00 34.53 H new ATOM 0 HB3 TYR A 19 -1.140 12.930 6.176 1.00 34.53 H new ATOM 0 HD1 TYR A 19 -4.531 11.962 4.874 1.00 11.31 H new ATOM 0 HD2 TYR A 19 -0.870 10.652 6.616 1.00 43.32 H new ATOM 0 HE1 TYR A 19 -5.275 9.631 4.681 1.00 35.44 H new ATOM 0 HE2 TYR A 19 -1.610 8.320 6.422 1.00 73.54 H new ATOM 0 HH TYR A 19 -3.209 6.934 5.783 1.00 70.22 H new ATOM 266 N LEU A 20 -2.136 12.347 8.666 1.00 21.11 N ATOM 267 CA LEU A 20 -1.567 12.066 9.980 1.00 61.23 C ATOM 268 C LEU A 20 -0.427 13.028 10.296 1.00 4.24 C ATOM 269 O LEU A 20 0.334 13.420 9.411 1.00 72.24 O ATOM 270 CB LEU A 20 -1.063 10.623 10.041 1.00 74.31 C ATOM 271 CG LEU A 20 -0.523 10.157 11.394 1.00 54.04 C ATOM 272 CD1 LEU A 20 -1.637 10.119 12.428 1.00 32.34 C ATOM 273 CD2 LEU A 20 0.134 8.791 11.264 1.00 73.42 C ATOM 0 H LEU A 20 -2.297 11.520 8.091 1.00 21.11 H new ATOM 0 HA LEU A 20 -2.351 12.203 10.725 1.00 61.23 H new ATOM 0 HB2 LEU A 20 -1.879 9.962 9.751 1.00 74.31 H new ATOM 0 HB3 LEU A 20 -0.276 10.503 9.297 1.00 74.31 H new ATOM 0 HG LEU A 20 0.231 10.870 11.728 1.00 54.04 H new ATOM 0 HD11 LEU A 20 -1.234 9.785 13.384 1.00 32.34 H new ATOM 0 HD12 LEU A 20 -2.062 11.116 12.541 1.00 32.34 H new ATOM 0 HD13 LEU A 20 -2.414 9.428 12.100 1.00 32.34 H new ATOM 0 HD21 LEU A 20 0.512 8.475 12.236 1.00 73.42 H new ATOM 0 HD22 LEU A 20 -0.599 8.067 10.907 1.00 73.42 H new ATOM 0 HD23 LEU A 20 0.960 8.850 10.555 1.00 73.42 H new ATOM 285 N CYS A 21 -0.312 13.404 11.566 1.00 50.23 N ATOM 286 CA CYS A 21 0.736 14.319 12.001 1.00 2.11 C ATOM 287 C CYS A 21 1.962 13.551 12.487 1.00 33.51 C ATOM 288 O CYS A 21 2.092 12.352 12.236 1.00 25.44 O ATOM 289 CB CYS A 21 0.217 15.230 13.115 1.00 32.24 C ATOM 290 SG CYS A 21 0.327 17.008 12.734 1.00 35.24 S ATOM 0 H CYS A 21 -0.932 13.089 12.312 1.00 50.23 H new ATOM 0 HA CYS A 21 1.027 14.930 11.147 1.00 2.11 H new ATOM 0 HB2 CYS A 21 -0.823 14.977 13.321 1.00 32.24 H new ATOM 0 HB3 CYS A 21 0.781 15.029 14.026 1.00 32.24 H new HETATM 295 N DBB A 22 2.850 14.245 13.178 1.00 15.35 N HETATM 296 CA DBB A 22 4.066 13.640 13.694 1.00 72.51 C HETATM 297 C DBB A 22 4.888 13.040 12.568 1.00 2.23 C HETATM 298 O DBB A 22 5.524 12.000 12.739 1.00 4.22 O HETATM 299 CB DBB A 22 4.916 14.676 14.459 1.00 74.31 C HETATM 300 CG DBB A 22 4.030 15.365 15.496 1.00 0.54 C HETATM 0 HG3 DBB A 22 3.202 15.864 14.993 1.00 0.54 H new HETATM 0 HG2 DBB A 22 3.638 14.622 16.191 1.00 0.54 H new HETATM 0 HG1 DBB A 22 4.617 16.101 16.045 1.00 0.54 H new HETATM 0 HB2 DBB A 22 5.330 15.410 13.768 1.00 74.31 H new HETATM 0 HA DBB A 22 3.773 12.847 14.382 1.00 72.51 H new ATOM 307 N VAL A 23 4.860 13.688 11.408 1.00 53.01 N ATOM 308 CA VAL A 23 5.592 13.204 10.244 1.00 74.43 C ATOM 309 C VAL A 23 6.461 14.303 9.644 1.00 15.41 C ATOM 310 O VAL A 23 6.089 15.478 9.661 1.00 23.20 O ATOM 311 CB VAL A 23 4.634 12.673 9.160 1.00 24.50 C ATOM 312 CG1 VAL A 23 5.395 11.848 8.133 1.00 43.33 C ATOM 313 CG2 VAL A 23 3.518 11.855 9.791 1.00 74.43 C ATOM 0 H VAL A 23 4.338 14.550 11.249 1.00 53.01 H new ATOM 0 HA VAL A 23 6.229 12.389 10.588 1.00 74.43 H new ATOM 0 HB VAL A 23 4.185 13.524 8.647 1.00 24.50 H new ATOM 0 HG11 VAL A 23 4.702 11.481 7.375 1.00 43.33 H new ATOM 0 HG12 VAL A 23 6.156 12.468 7.659 1.00 43.33 H new ATOM 0 HG13 VAL A 23 5.873 11.002 8.627 1.00 43.33 H new ATOM 0 HG21 VAL A 23 2.851 11.488 9.011 1.00 74.43 H new ATOM 0 HG22 VAL A 23 3.946 11.010 10.330 1.00 74.43 H new ATOM 0 HG23 VAL A 23 2.956 12.480 10.485 1.00 74.43 H new HETATM 323 N DBB A 24 7.611 13.917 9.118 1.00 34.40 N HETATM 324 CA DBB A 24 8.538 14.862 8.520 1.00 50.20 C HETATM 325 C DBB A 24 9.297 15.623 9.591 1.00 63.00 C HETATM 326 O DBB A 24 9.071 15.424 10.785 1.00 54.13 O HETATM 327 CB DBB A 24 9.538 14.141 7.592 1.00 72.00 C HETATM 328 CG DBB A 24 8.877 12.874 7.050 1.00 54.14 C HETATM 0 HG3 DBB A 24 8.606 12.222 7.880 1.00 54.14 H new HETATM 0 HG2 DBB A 24 7.980 13.142 6.491 1.00 54.14 H new HETATM 0 HG1 DBB A 24 9.573 12.354 6.392 1.00 54.14 H new HETATM 0 HB2 DBB A 24 10.447 13.889 8.139 1.00 72.00 H new HETATM 0 HA DBB A 24 7.954 15.568 7.929 1.00 50.20 H new ATOM 335 N LYS A 25 10.215 16.483 9.164 1.00 43.33 N ATOM 336 CA LYS A 25 11.026 17.262 10.092 1.00 24.44 C ATOM 337 C LYS A 25 10.326 17.403 11.440 1.00 31.31 C ATOM 338 O LYS A 25 10.972 17.405 12.487 1.00 14.45 O ATOM 339 CB LYS A 25 11.318 18.646 9.510 1.00 44.31 C ATOM 340 CG LYS A 25 12.790 18.887 9.223 1.00 43.32 C ATOM 341 CD LYS A 25 13.626 18.805 10.489 1.00 62.20 C ATOM 342 CE LYS A 25 13.217 19.868 11.497 1.00 22.32 C ATOM 343 NZ LYS A 25 14.348 20.254 12.385 1.00 3.14 N ATOM 0 H LYS A 25 10.416 16.658 8.180 1.00 43.33 H new ATOM 0 HA LYS A 25 11.967 16.733 10.244 1.00 24.44 H new ATOM 0 HB2 LYS A 25 10.752 18.770 8.587 1.00 44.31 H new ATOM 0 HB3 LYS A 25 10.963 19.406 10.206 1.00 44.31 H new ATOM 0 HG2 LYS A 25 13.146 18.151 8.502 1.00 43.32 H new ATOM 0 HG3 LYS A 25 12.916 19.868 8.765 1.00 43.32 H new ATOM 0 HD2 LYS A 25 13.516 17.817 10.936 1.00 62.20 H new ATOM 0 HD3 LYS A 25 14.680 18.926 10.239 1.00 62.20 H new ATOM 0 HE2 LYS A 25 12.853 20.749 10.968 1.00 22.32 H new ATOM 0 HE3 LYS A 25 12.391 19.496 12.102 1.00 22.32 H new ATOM 0 HZ1 LYS A 25 14.029 20.980 13.058 1.00 3.14 H new ATOM 0 HZ2 LYS A 25 14.679 19.419 12.909 1.00 3.14 H new ATOM 0 HZ3 LYS A 25 15.127 20.633 11.810 1.00 3.14 H new ATOM 357 N GLU A 26 9.002 17.518 11.405 1.00 50.44 N ATOM 358 CA GLU A 26 8.215 17.659 12.624 1.00 3.03 C ATOM 359 C GLU A 26 8.592 16.586 13.642 1.00 43.13 C ATOM 360 O GLU A 26 8.838 16.882 14.811 1.00 11.35 O ATOM 361 CB GLU A 26 6.721 17.573 12.307 1.00 50.45 C ATOM 362 CG GLU A 26 6.347 18.186 10.967 1.00 5.12 C ATOM 363 CD GLU A 26 4.854 18.402 10.820 1.00 33.54 C ATOM 364 OE1 GLU A 26 4.111 17.399 10.776 1.00 14.01 O ATOM 365 OE2 GLU A 26 4.428 19.574 10.750 1.00 20.43 O ATOM 0 H GLU A 26 8.452 17.516 10.546 1.00 50.44 H new ATOM 0 HA GLU A 26 8.432 18.637 13.054 1.00 3.03 H new ATOM 0 HB2 GLU A 26 6.416 16.527 12.316 1.00 50.45 H new ATOM 0 HB3 GLU A 26 6.161 18.075 13.096 1.00 50.45 H new ATOM 0 HG2 GLU A 26 6.861 19.140 10.852 1.00 5.12 H new ATOM 0 HG3 GLU A 26 6.697 17.537 10.164 1.00 5.12 H new ATOM 372 N CYS A 27 8.636 15.338 13.188 1.00 73.11 N ATOM 373 CA CYS A 27 8.981 14.219 14.057 1.00 43.43 C ATOM 374 C CYS A 27 10.168 13.441 13.495 1.00 33.02 C ATOM 375 O CYS A 27 10.787 12.642 14.197 1.00 3.53 O ATOM 376 CB CYS A 27 7.780 13.287 14.226 1.00 52.44 C ATOM 377 SG CYS A 27 6.423 13.995 15.214 1.00 2.13 S ATOM 0 H CYS A 27 8.437 15.076 12.223 1.00 73.11 H new ATOM 0 HA CYS A 27 9.260 14.620 15.031 1.00 43.43 H new ATOM 0 HB2 CYS A 27 7.398 13.022 13.240 1.00 52.44 H new ATOM 0 HB3 CYS A 27 8.114 12.363 14.697 1.00 52.44 H new ATOM 382 N MET A 28 10.478 13.680 12.225 1.00 13.43 N ATOM 383 CA MET A 28 11.591 13.003 11.570 1.00 54.01 C ATOM 384 C MET A 28 12.525 14.010 10.906 1.00 74.31 C ATOM 385 O MET A 28 12.163 14.687 9.944 1.00 51.52 O ATOM 386 CB MET A 28 11.070 12.010 10.530 1.00 74.34 C ATOM 387 CG MET A 28 11.896 10.737 10.437 1.00 41.30 C ATOM 388 SD MET A 28 11.444 9.523 11.691 1.00 64.00 S ATOM 389 CE MET A 28 10.032 8.742 10.913 1.00 5.22 C ATOM 0 H MET A 28 9.974 14.337 11.629 1.00 13.43 H new ATOM 0 HA MET A 28 12.153 12.460 12.331 1.00 54.01 H new ATOM 0 HB2 MET A 28 10.040 11.748 10.774 1.00 74.34 H new ATOM 0 HB3 MET A 28 11.053 12.494 9.554 1.00 74.34 H new ATOM 0 HG2 MET A 28 11.768 10.297 9.448 1.00 41.30 H new ATOM 0 HG3 MET A 28 12.952 10.985 10.541 1.00 41.30 H new ATOM 0 HE1 MET A 28 9.639 7.965 11.569 1.00 5.22 H new ATOM 0 HE2 MET A 28 9.259 9.488 10.730 1.00 5.22 H new ATOM 0 HE3 MET A 28 10.338 8.297 9.966 1.00 5.22 H new ATOM 399 N PRO A 29 13.755 14.112 11.430 1.00 62.33 N ATOM 400 CA PRO A 29 14.766 15.033 10.903 1.00 41.25 C ATOM 401 C PRO A 29 15.279 14.608 9.531 1.00 52.22 C ATOM 402 O PRO A 29 15.926 15.387 8.831 1.00 53.13 O ATOM 403 CB PRO A 29 15.889 14.959 11.940 1.00 63.31 C ATOM 404 CG PRO A 29 15.731 13.620 12.574 1.00 61.00 C ATOM 405 CD PRO A 29 14.255 13.335 12.577 1.00 73.24 C ATOM 0 HA PRO A 29 14.366 16.037 10.758 1.00 41.25 H new ATOM 0 HB2 PRO A 29 16.868 15.062 11.472 1.00 63.31 H new ATOM 0 HB3 PRO A 29 15.802 15.758 12.676 1.00 63.31 H new ATOM 0 HG2 PRO A 29 16.275 12.857 12.016 1.00 61.00 H new ATOM 0 HG3 PRO A 29 16.131 13.619 13.588 1.00 61.00 H new ATOM 0 HD2 PRO A 29 14.051 12.271 12.461 1.00 73.24 H new ATOM 0 HD3 PRO A 29 13.787 13.649 13.510 1.00 73.24 H new ATOM 413 N SER A 30 14.985 13.368 9.153 1.00 44.25 N ATOM 414 CA SER A 30 15.420 12.839 7.865 1.00 31.32 C ATOM 415 C SER A 30 14.525 13.347 6.739 1.00 70.32 C ATOM 416 O SER A 30 14.368 12.689 5.710 1.00 61.32 O ATOM 417 CB SER A 30 15.410 11.309 7.889 1.00 11.04 C ATOM 418 OG SER A 30 16.376 10.779 6.999 1.00 22.50 O ATOM 0 H SER A 30 14.448 12.711 9.719 1.00 44.25 H new ATOM 0 HA SER A 30 16.437 13.186 7.682 1.00 31.32 H new ATOM 0 HB2 SER A 30 15.611 10.957 8.901 1.00 11.04 H new ATOM 0 HB3 SER A 30 14.420 10.944 7.615 1.00 11.04 H new ATOM 0 HG SER A 30 16.351 9.800 7.034 1.00 22.50 H new ATOM 424 N CYS A 31 13.940 14.522 6.941 1.00 13.33 N ATOM 425 CA CYS A 31 13.060 15.121 5.945 1.00 74.42 C ATOM 426 C CYS A 31 13.833 16.074 5.039 1.00 51.33 C ATOM 427 O CYS A 31 14.302 17.123 5.480 1.00 75.23 O ATOM 428 CB CYS A 31 11.913 15.867 6.629 1.00 11.23 C ATOM 429 SG CYS A 31 10.260 15.207 6.242 1.00 52.23 S ATOM 0 H CYS A 31 14.060 15.079 7.787 1.00 13.33 H new ATOM 0 HA CYS A 31 12.648 14.319 5.332 1.00 74.42 H new ATOM 0 HB2 CYS A 31 12.063 15.831 7.708 1.00 11.23 H new ATOM 0 HB3 CYS A 31 11.951 16.916 6.337 1.00 11.23 H new ATOM 434 N ASN A 32 13.962 15.702 3.769 1.00 35.13 N ATOM 435 CA ASN A 32 14.678 16.524 2.801 1.00 70.45 C ATOM 436 C ASN A 32 14.122 16.317 1.395 1.00 73.00 C ATOM 437 O ASN A 32 12.957 16.611 1.129 1.00 53.22 O ATOM 438 CB ASN A 32 16.171 16.191 2.824 1.00 3.20 C ATOM 439 CG ASN A 32 16.463 14.801 2.294 1.00 35.50 C ATOM 440 OD1 ASN A 32 15.779 14.311 1.395 1.00 52.12 O ATOM 441 ND2 ASN A 32 17.482 14.157 2.851 1.00 72.21 N ATOM 0 H ASN A 32 13.580 14.837 3.387 1.00 35.13 H new ATOM 0 HA ASN A 32 14.541 17.569 3.077 1.00 70.45 H new ATOM 0 HB2 ASN A 32 16.713 16.925 2.228 1.00 3.20 H new ATOM 0 HB3 ASN A 32 16.543 16.273 3.845 1.00 3.20 H new ATOM 0 HD21 ASN A 32 17.725 13.218 2.536 1.00 72.21 H new ATOM 0 HD22 ASN A 32 18.022 14.602 3.593 1.00 72.21 H new TER 448 ASN A 32