USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, 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 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.23) USER MOD Single : A 17 ASN : amide:sc= -10.4! C(o=-10!,f=-12!) 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 139:sc= -0.239 (180deg=-0.939) USER MOD Single : A 30 SER OG : rot -53:sc= 0.165 USER MOD Single : A 32 ASN : amide:sc= -0.22 K(o=-0.22,f=-3.3!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -4.589 2.742 24.141 1.00 12.22 C HETATM 2 C3 2KT A 1 -4.553 3.813 23.423 1.00 22.41 C HETATM 3 C2 2KT A 1 -4.413 3.600 22.176 1.00 22.34 C HETATM 4 O3 2KT A 1 -5.287 3.029 21.520 1.00 54.24 O HETATM 5 C1 2KT A 1 -3.297 3.997 21.550 1.00 55.41 C HETATM 6 O1 2KT A 1 -2.416 4.532 22.224 1.00 35.10 O HETATM 0 H43 2KT A 1 -5.428 2.121 23.827 1.00 12.22 H new HETATM 0 H42 2KT A 1 -3.659 2.187 24.014 1.00 12.22 H new HETATM 0 H41 2KT A 1 -4.710 3.011 25.190 1.00 12.22 H new HETATM 0 H32 2KT A 1 -5.473 4.376 23.583 1.00 22.41 H new HETATM 0 H31 2KT A 1 -3.731 4.441 23.768 1.00 22.41 H new ATOM 12 N ILE A 2 -3.189 3.802 20.240 1.00 24.22 N ATOM 13 CA ILE A 2 -2.001 4.214 19.503 1.00 41.42 C ATOM 14 C ILE A 2 -1.963 5.728 19.324 1.00 13.41 C ATOM 15 O ILE A 2 -2.864 6.313 18.721 1.00 51.13 O ATOM 16 CB ILE A 2 -1.937 3.544 18.118 1.00 23.40 C ATOM 17 CG1 ILE A 2 -2.027 2.023 18.259 1.00 24.33 C ATOM 18 CG2 ILE A 2 -0.657 3.939 17.397 1.00 40.34 C ATOM 19 CD1 ILE A 2 -0.729 1.379 18.695 1.00 60.44 C ATOM 0 HA ILE A 2 -1.140 3.898 20.091 1.00 41.42 H new ATOM 0 HB ILE A 2 -2.785 3.887 17.525 1.00 23.40 H new ATOM 0 HG12 ILE A 2 -2.805 1.779 18.982 1.00 24.33 H new ATOM 0 HG13 ILE A 2 -2.333 1.595 17.304 1.00 24.33 H new ATOM 0 HG21 ILE A 2 -0.626 3.457 16.420 1.00 40.34 H new ATOM 0 HG22 ILE A 2 -0.630 5.021 17.269 1.00 40.34 H new ATOM 0 HG23 ILE A 2 0.204 3.622 17.985 1.00 40.34 H new ATOM 0 HD11 ILE A 2 -0.867 0.301 18.774 1.00 60.44 H new ATOM 0 HD12 ILE A 2 0.048 1.593 17.961 1.00 60.44 H new ATOM 0 HD13 ILE A 2 -0.432 1.779 19.664 1.00 60.44 H new HETATM 31 N DBB A 3 -0.921 6.352 19.848 1.00 71.13 N HETATM 32 CA DBB A 3 -0.763 7.794 19.756 1.00 73.40 C HETATM 33 C DBB A 3 -0.437 8.388 21.114 1.00 72.53 C HETATM 34 O DBB A 3 0.450 9.233 21.234 1.00 42.34 O HETATM 35 CB DBB A 3 0.348 8.163 18.751 1.00 55.13 C HETATM 36 CG DBB A 3 0.084 7.426 17.437 1.00 4.44 C HETATM 0 HG3 DBB A 3 0.088 6.351 17.616 1.00 4.44 H new HETATM 0 HG2 DBB A 3 -0.887 7.724 17.041 1.00 4.44 H new HETATM 0 HG1 DBB A 3 0.862 7.677 16.716 1.00 4.44 H new HETATM 0 HB2 DBB A 3 1.325 7.888 19.149 1.00 55.13 H new HETATM 0 HA DBB A 3 -1.708 8.208 19.405 1.00 73.40 H new HETATM 0 H DBB A 3 -0.810 5.883 20.747 1.00 71.13 H new ATOM 43 N LEU A 4 -1.169 7.958 22.136 1.00 52.14 N ATOM 44 CA LEU A 4 -0.968 8.467 23.488 1.00 30.20 C ATOM 45 C LEU A 4 0.489 8.859 23.711 1.00 10.31 C ATOM 46 O LEU A 4 1.394 8.086 23.383 1.00 61.43 O ATOM 47 CB LEU A 4 -1.388 7.416 24.517 1.00 33.01 C ATOM 48 CG LEU A 4 -2.881 7.355 24.843 1.00 10.32 C ATOM 49 CD1 LEU A 4 -3.703 7.266 23.567 1.00 40.13 C ATOM 50 CD2 LEU A 4 -3.180 6.175 25.756 1.00 60.22 C ATOM 0 H LEU A 4 -1.907 7.258 22.054 1.00 52.14 H new ATOM 0 HA LEU A 4 -1.587 9.356 23.611 1.00 30.20 H new ATOM 0 HB2 LEU A 4 -1.075 6.437 24.155 1.00 33.01 H new ATOM 0 HB3 LEU A 4 -0.842 7.603 25.442 1.00 33.01 H new ATOM 0 HG LEU A 4 -3.157 8.271 25.365 1.00 10.32 H new ATOM 0 HD11 LEU A 4 -4.763 7.223 23.819 1.00 40.13 H new ATOM 0 HD12 LEU A 4 -3.512 8.143 22.949 1.00 40.13 H new ATOM 0 HD13 LEU A 4 -3.425 6.367 23.017 1.00 40.13 H new ATOM 0 HD21 LEU A 4 -4.247 6.147 25.977 1.00 60.22 H new ATOM 0 HD22 LEU A 4 -2.888 5.249 25.261 1.00 60.22 H new ATOM 0 HD23 LEU A 4 -2.619 6.282 26.685 1.00 60.22 H new HETATM 62 N DHA A 5 0.698 10.051 24.266 1.00 20.13 N HETATM 63 CA DHA A 5 1.967 10.505 24.517 1.00 60.22 C HETATM 64 CB DHA A 5 2.789 9.797 25.301 1.00 73.02 C HETATM 65 C DHA A 5 2.396 11.737 23.976 1.00 11.14 C HETATM 66 O DHA A 5 2.004 12.811 24.444 1.00 13.43 O HETATM 0 HB2 DHA A 5 3.798 10.158 25.500 1.00 73.02 H new HETATM 0 HB1 DHA A 5 2.450 8.859 25.740 1.00 73.02 H new HETATM 70 N DBU A 6 3.161 11.651 22.895 1.00 61.14 N HETATM 71 CA DBU A 6 3.573 12.790 22.270 1.00 52.34 C HETATM 72 CB DBU A 6 4.352 13.675 22.911 1.00 11.30 C HETATM 73 CG DBU A 6 4.765 13.391 24.326 1.00 53.34 C HETATM 74 C DBU A 6 3.138 13.055 20.839 1.00 71.40 C HETATM 75 O DBU A 6 3.145 14.193 20.369 1.00 74.44 O HETATM 0 HG3 DBU A 6 3.878 13.304 24.953 1.00 53.34 H new HETATM 0 HG2 DBU A 6 5.327 12.458 24.361 1.00 53.34 H new HETATM 0 HG1 DBU A 6 5.390 14.205 24.693 1.00 53.34 H new HETATM 0 HB DBU A 6 4.680 14.587 22.412 1.00 11.30 H new ATOM 81 N CYS A 7 2.788 11.983 20.135 1.00 53.51 N ATOM 82 CA CYS A 7 2.383 12.085 18.738 1.00 35.21 C ATOM 83 C CYS A 7 1.098 12.898 18.602 1.00 45.11 C ATOM 84 O CYS A 7 0.784 13.404 17.525 1.00 14.54 O ATOM 85 CB CYS A 7 2.182 10.691 18.141 1.00 32.51 C ATOM 86 SG CYS A 7 0.551 9.959 18.493 1.00 62.30 S ATOM 0 H CYS A 7 2.777 11.034 20.509 1.00 53.51 H new ATOM 0 HA CYS A 7 3.176 12.597 18.192 1.00 35.21 H new ATOM 0 HB2 CYS A 7 2.318 10.747 17.061 1.00 32.51 H new ATOM 0 HB3 CYS A 7 2.957 10.028 18.526 1.00 32.51 H new ATOM 91 N ALA A 8 0.362 13.019 19.701 1.00 34.43 N ATOM 92 CA ALA A 8 -0.886 13.772 19.706 1.00 74.33 C ATOM 93 C ALA A 8 -0.669 15.191 20.220 1.00 74.13 C ATOM 94 O ALA A 8 -1.585 16.014 20.204 1.00 74.45 O ATOM 95 CB ALA A 8 -1.931 13.057 20.549 1.00 33.34 C ATOM 0 H ALA A 8 0.608 12.605 20.600 1.00 34.43 H new ATOM 0 HA ALA A 8 -1.246 13.837 18.679 1.00 74.33 H new ATOM 0 HB1 ALA A 8 -2.858 13.631 20.544 1.00 33.34 H new ATOM 0 HB2 ALA A 8 -2.116 12.066 20.136 1.00 33.34 H new ATOM 0 HB3 ALA A 8 -1.569 12.962 21.573 1.00 33.34 H new ATOM 101 N ILE A 9 0.547 15.470 20.676 1.00 51.43 N ATOM 102 CA ILE A 9 0.883 16.791 21.194 1.00 21.41 C ATOM 103 C ILE A 9 1.551 17.648 20.124 1.00 35.20 C ATOM 104 O ILE A 9 1.181 18.805 19.920 1.00 4.14 O ATOM 105 CB ILE A 9 1.817 16.695 22.415 1.00 34.14 C ATOM 106 CG1 ILE A 9 1.214 15.769 23.474 1.00 62.42 C ATOM 107 CG2 ILE A 9 2.071 18.078 22.997 1.00 63.52 C ATOM 108 CD1 ILE A 9 1.864 15.901 24.833 1.00 24.01 C ATOM 0 H ILE A 9 1.316 14.800 20.698 1.00 51.43 H new ATOM 0 HA ILE A 9 -0.054 17.258 21.498 1.00 21.41 H new ATOM 0 HB ILE A 9 2.770 16.276 22.093 1.00 34.14 H new ATOM 0 HG12 ILE A 9 0.149 15.982 23.567 1.00 62.42 H new ATOM 0 HG13 ILE A 9 1.304 14.737 23.136 1.00 62.42 H new ATOM 0 HG21 ILE A 9 2.733 17.994 23.859 1.00 63.52 H new ATOM 0 HG22 ILE A 9 2.538 18.710 22.242 1.00 63.52 H new ATOM 0 HG23 ILE A 9 1.125 18.521 23.308 1.00 63.52 H new ATOM 0 HD11 ILE A 9 1.386 15.216 25.533 1.00 24.01 H new ATOM 0 HD12 ILE A 9 2.924 15.659 24.754 1.00 24.01 H new ATOM 0 HD13 ILE A 9 1.751 16.924 25.193 1.00 24.01 H new ATOM 120 N LEU A 10 2.534 17.072 19.441 1.00 10.13 N ATOM 121 CA LEU A 10 3.253 17.782 18.389 1.00 11.43 C ATOM 122 C LEU A 10 2.679 17.448 17.016 1.00 20.12 C ATOM 123 O LEU A 10 3.334 17.639 15.990 1.00 53.20 O ATOM 124 CB LEU A 10 4.741 17.429 18.433 1.00 75.02 C ATOM 125 CG LEU A 10 5.696 18.475 17.857 1.00 30.21 C ATOM 126 CD1 LEU A 10 5.312 19.868 18.332 1.00 72.43 C ATOM 127 CD2 LEU A 10 7.133 18.155 18.244 1.00 74.02 C ATOM 0 H LEU A 10 2.851 16.115 19.597 1.00 10.13 H new ATOM 0 HA LEU A 10 3.135 18.852 18.561 1.00 11.43 H new ATOM 0 HB2 LEU A 10 5.020 17.244 19.470 1.00 75.02 H new ATOM 0 HB3 LEU A 10 4.888 16.494 17.892 1.00 75.02 H new ATOM 0 HG LEU A 10 5.619 18.450 16.770 1.00 30.21 H new ATOM 0 HD11 LEU A 10 6.003 20.599 17.912 1.00 72.43 H new ATOM 0 HD12 LEU A 10 4.298 20.097 18.005 1.00 72.43 H new ATOM 0 HD13 LEU A 10 5.360 19.907 19.420 1.00 72.43 H new ATOM 0 HD21 LEU A 10 7.799 18.910 17.826 1.00 74.02 H new ATOM 0 HD22 LEU A 10 7.225 18.152 19.330 1.00 74.02 H new ATOM 0 HD23 LEU A 10 7.405 17.174 17.854 1.00 74.02 H new HETATM 139 N DAL A 11 1.454 16.950 17.001 1.00 0.00 N HETATM 140 CA DAL A 11 0.795 16.586 15.757 1.00 3.41 C HETATM 141 CB DAL A 11 1.652 15.587 14.986 1.00 34.44 C HETATM 142 C DAL A 11 0.533 17.817 14.890 1.00 1.23 C HETATM 143 O DAL A 11 0.963 17.887 13.739 1.00 52.34 O HETATM 0 HB3 DAL A 11 2.620 16.035 14.761 1.00 34.44 H new HETATM 0 HB2 DAL A 11 1.798 14.691 15.590 1.00 34.44 H new HETATM 0 HA DAL A 11 -0.164 16.130 16.004 1.00 3.41 H new ATOM 148 N LYS A 12 -0.181 18.785 15.455 1.00 42.21 N ATOM 149 CA LYS A 12 -0.507 20.013 14.739 1.00 2.14 C ATOM 150 C LYS A 12 -0.724 19.737 13.255 1.00 34.52 C ATOM 151 O LYS A 12 0.160 19.944 12.424 1.00 1.13 O ATOM 152 CB LYS A 12 0.610 21.044 14.919 1.00 71.04 C ATOM 153 CG LYS A 12 2.005 20.464 14.759 1.00 74.10 C ATOM 154 CD LYS A 12 3.056 21.557 14.670 1.00 63.14 C ATOM 155 CE LYS A 12 2.776 22.507 13.516 1.00 52.42 C ATOM 156 NZ LYS A 12 4.009 23.209 13.062 1.00 32.54 N ATOM 0 H LYS A 12 -0.545 18.743 16.407 1.00 42.21 H new ATOM 0 HA LYS A 12 -1.432 20.412 15.155 1.00 2.14 H new ATOM 0 HB2 LYS A 12 0.473 21.846 14.193 1.00 71.04 H new ATOM 0 HB3 LYS A 12 0.523 21.492 15.909 1.00 71.04 H new ATOM 0 HG2 LYS A 12 2.228 19.812 15.603 1.00 74.10 H new ATOM 0 HG3 LYS A 12 2.043 19.847 13.861 1.00 74.10 H new ATOM 0 HD2 LYS A 12 3.081 22.116 15.605 1.00 63.14 H new ATOM 0 HD3 LYS A 12 4.040 21.107 14.542 1.00 63.14 H new ATOM 0 HE2 LYS A 12 2.348 21.950 12.683 1.00 52.42 H new ATOM 0 HE3 LYS A 12 2.032 23.242 13.823 1.00 52.42 H new ATOM 0 HZ1 LYS A 12 3.775 23.847 12.275 1.00 32.54 H new ATOM 0 HZ2 LYS A 12 4.404 23.762 13.850 1.00 32.54 H new ATOM 0 HZ3 LYS A 12 4.710 22.509 12.744 1.00 32.54 H new ATOM 170 N PRO A 13 -1.930 19.258 12.912 1.00 44.20 N ATOM 171 CA PRO A 13 -2.292 18.945 11.526 1.00 3.24 C ATOM 172 C PRO A 13 -2.435 20.197 10.668 1.00 54.12 C ATOM 173 O PRO A 13 -2.785 21.268 11.167 1.00 63.23 O ATOM 174 CB PRO A 13 -3.640 18.234 11.664 1.00 20.42 C ATOM 175 CG PRO A 13 -4.207 18.742 12.945 1.00 72.53 C ATOM 176 CD PRO A 13 -3.032 18.987 13.850 1.00 63.40 C ATOM 0 HA PRO A 13 -1.528 18.347 11.030 1.00 3.24 H new ATOM 0 HB2 PRO A 13 -4.295 18.461 10.823 1.00 20.42 H new ATOM 0 HB3 PRO A 13 -3.516 17.151 11.688 1.00 20.42 H new ATOM 0 HG2 PRO A 13 -4.774 19.659 12.784 1.00 72.53 H new ATOM 0 HG3 PRO A 13 -4.892 18.017 13.383 1.00 72.53 H new ATOM 0 HD2 PRO A 13 -3.208 19.830 14.518 1.00 63.40 H new ATOM 0 HD3 PRO A 13 -2.821 18.122 14.478 1.00 63.40 H new ATOM 184 N LEU A 14 -2.165 20.056 9.375 1.00 43.40 N ATOM 185 CA LEU A 14 -2.264 21.177 8.446 1.00 75.30 C ATOM 186 C LEU A 14 -3.721 21.468 8.099 1.00 41.12 C ATOM 187 O LEU A 14 -4.636 20.860 8.653 1.00 5.44 O ATOM 188 CB LEU A 14 -1.474 20.879 7.171 1.00 41.34 C ATOM 189 CG LEU A 14 -1.517 19.433 6.676 1.00 22.13 C ATOM 190 CD1 LEU A 14 -1.373 19.381 5.163 1.00 4.43 C ATOM 191 CD2 LEU A 14 -0.428 18.608 7.346 1.00 25.01 C ATOM 0 H LEU A 14 -1.876 19.177 8.946 1.00 43.40 H new ATOM 0 HA LEU A 14 -1.842 22.058 8.930 1.00 75.30 H new ATOM 0 HB2 LEU A 14 -1.848 21.525 6.377 1.00 41.34 H new ATOM 0 HB3 LEU A 14 -0.433 21.153 7.341 1.00 41.34 H new ATOM 0 HG LEU A 14 -2.484 19.007 6.942 1.00 22.13 H new ATOM 0 HD11 LEU A 14 -1.406 18.344 4.830 1.00 4.43 H new ATOM 0 HD12 LEU A 14 -2.189 19.937 4.701 1.00 4.43 H new ATOM 0 HD13 LEU A 14 -0.421 19.825 4.873 1.00 4.43 H new ATOM 0 HD21 LEU A 14 -0.473 17.582 6.982 1.00 25.01 H new ATOM 0 HD22 LEU A 14 0.548 19.034 7.111 1.00 25.01 H new ATOM 0 HD23 LEU A 14 -0.577 18.617 8.426 1.00 25.01 H new ATOM 203 N GLY A 15 -3.929 22.401 7.175 1.00 44.53 N ATOM 204 CA GLY A 15 -5.276 22.756 6.768 1.00 63.43 C ATOM 205 C GLY A 15 -5.980 21.623 6.048 1.00 54.15 C ATOM 206 O GLY A 15 -6.392 20.644 6.669 1.00 1.50 O ATOM 0 H GLY A 15 -3.188 22.918 6.701 1.00 44.53 H new ATOM 0 HA2 GLY A 15 -5.855 23.040 7.647 1.00 63.43 H new ATOM 0 HA3 GLY A 15 -5.237 23.629 6.116 1.00 63.43 H new ATOM 210 N ASN A 16 -6.121 21.757 4.733 1.00 71.23 N ATOM 211 CA ASN A 16 -6.783 20.737 3.927 1.00 13.13 C ATOM 212 C ASN A 16 -6.136 19.372 4.138 1.00 22.13 C ATOM 213 O ASN A 16 -5.356 19.181 5.071 1.00 75.12 O ATOM 214 CB ASN A 16 -6.732 21.115 2.446 1.00 62.15 C ATOM 215 CG ASN A 16 -5.382 20.819 1.820 1.00 13.11 C ATOM 216 OD1 ASN A 16 -4.379 21.450 2.154 1.00 53.21 O ATOM 217 ND2 ASN A 16 -5.352 19.855 0.907 1.00 1.31 N ATOM 0 H ASN A 16 -5.786 22.562 4.203 1.00 71.23 H new ATOM 0 HA ASN A 16 -7.824 20.678 4.244 1.00 13.13 H new ATOM 0 HB2 ASN A 16 -7.507 20.569 1.908 1.00 62.15 H new ATOM 0 HB3 ASN A 16 -6.955 22.176 2.337 1.00 62.15 H new ATOM 0 HD21 ASN A 16 -4.473 19.611 0.451 1.00 1.31 H new ATOM 0 HD22 ASN A 16 -6.208 19.358 0.661 1.00 1.31 H new ATOM 224 N ASN A 17 -6.464 18.426 3.265 1.00 73.24 N ATOM 225 CA ASN A 17 -5.915 17.078 3.355 1.00 62.11 C ATOM 226 C ASN A 17 -6.065 16.523 4.768 1.00 72.30 C ATOM 227 O ASN A 17 -7.029 15.821 5.071 1.00 13.23 O ATOM 228 CB ASN A 17 -4.440 17.078 2.949 1.00 24.22 C ATOM 229 CG ASN A 17 -3.644 16.000 3.660 1.00 14.05 C ATOM 230 OD1 ASN A 17 -4.099 14.864 3.794 1.00 60.31 O ATOM 231 ND2 ASN A 17 -2.450 16.353 4.121 1.00 11.14 N ATOM 0 H ASN A 17 -7.108 18.568 2.487 1.00 73.24 H new ATOM 0 HA ASN A 17 -6.473 16.438 2.671 1.00 62.11 H new ATOM 0 HB2 ASN A 17 -4.363 16.932 1.872 1.00 24.22 H new ATOM 0 HB3 ASN A 17 -4.005 18.053 3.171 1.00 24.22 H new ATOM 0 HD21 ASN A 17 -1.870 15.671 4.609 1.00 11.14 H new ATOM 0 HD22 ASN A 17 -2.113 17.306 3.987 1.00 11.14 H new ATOM 238 N GLY A 18 -5.104 16.843 5.629 1.00 31.23 N ATOM 239 CA GLY A 18 -5.148 16.368 7.000 1.00 14.51 C ATOM 240 C GLY A 18 -4.619 14.955 7.142 1.00 51.21 C ATOM 241 O GLY A 18 -5.121 14.175 7.952 1.00 4.41 O ATOM 0 H GLY A 18 -4.296 17.423 5.402 1.00 31.23 H new ATOM 0 HA2 GLY A 18 -4.563 17.037 7.632 1.00 14.51 H new ATOM 0 HA3 GLY A 18 -6.176 16.406 7.361 1.00 14.51 H new ATOM 245 N TYR A 19 -3.604 14.623 6.352 1.00 53.33 N ATOM 246 CA TYR A 19 -3.009 13.293 6.390 1.00 74.42 C ATOM 247 C TYR A 19 -2.489 12.968 7.787 1.00 43.52 C ATOM 248 O TYR A 19 -2.675 13.742 8.727 1.00 14.00 O ATOM 249 CB TYR A 19 -1.871 13.191 5.373 1.00 73.41 C ATOM 250 CG TYR A 19 -1.609 11.780 4.897 1.00 31.52 C ATOM 251 CD1 TYR A 19 -2.551 11.094 4.140 1.00 32.03 C ATOM 252 CD2 TYR A 19 -0.418 11.132 5.204 1.00 54.21 C ATOM 253 CE1 TYR A 19 -2.316 9.804 3.704 1.00 1.54 C ATOM 254 CE2 TYR A 19 -0.174 9.843 4.771 1.00 40.31 C ATOM 255 CZ TYR A 19 -1.126 9.184 4.022 1.00 61.50 C ATOM 256 OH TYR A 19 -0.887 7.900 3.588 1.00 32.53 O ATOM 0 H TYR A 19 -3.176 15.257 5.677 1.00 53.33 H new ATOM 0 HA TYR A 19 -3.783 12.569 6.133 1.00 74.42 H new ATOM 0 HB2 TYR A 19 -2.106 13.818 4.513 1.00 73.41 H new ATOM 0 HB3 TYR A 19 -0.960 13.590 5.819 1.00 73.41 H new ATOM 0 HD1 TYR A 19 -3.483 11.578 3.888 1.00 32.03 H new ATOM 0 HD2 TYR A 19 0.329 11.645 5.791 1.00 54.21 H new ATOM 0 HE1 TYR A 19 -3.060 9.285 3.118 1.00 1.54 H new ATOM 0 HE2 TYR A 19 0.757 9.354 5.018 1.00 40.31 H new ATOM 0 HH TYR A 19 -0.003 7.610 3.896 1.00 32.53 H new ATOM 266 N LEU A 20 -1.834 11.820 7.915 1.00 72.31 N ATOM 267 CA LEU A 20 -1.284 11.391 9.197 1.00 55.25 C ATOM 268 C LEU A 20 -0.212 12.362 9.681 1.00 61.42 C ATOM 269 O LEU A 20 0.193 13.269 8.954 1.00 42.21 O ATOM 270 CB LEU A 20 -0.698 9.983 9.077 1.00 13.32 C ATOM 271 CG LEU A 20 -1.710 8.838 9.014 1.00 3.30 C ATOM 272 CD1 LEU A 20 -2.360 8.625 10.372 1.00 31.00 C ATOM 273 CD2 LEU A 20 -2.765 9.116 7.953 1.00 4.41 C ATOM 0 H LEU A 20 -1.670 11.169 7.147 1.00 72.31 H new ATOM 0 HA LEU A 20 -2.093 11.379 9.927 1.00 55.25 H new ATOM 0 HB2 LEU A 20 -0.079 9.944 8.181 1.00 13.32 H new ATOM 0 HB3 LEU A 20 -0.038 9.812 9.928 1.00 13.32 H new ATOM 0 HG LEU A 20 -1.181 7.925 8.740 1.00 3.30 H new ATOM 0 HD11 LEU A 20 -3.077 7.807 10.308 1.00 31.00 H new ATOM 0 HD12 LEU A 20 -1.594 8.380 11.108 1.00 31.00 H new ATOM 0 HD13 LEU A 20 -2.876 9.536 10.675 1.00 31.00 H new ATOM 0 HD21 LEU A 20 -3.476 8.291 7.922 1.00 4.41 H new ATOM 0 HD22 LEU A 20 -3.291 10.040 8.196 1.00 4.41 H new ATOM 0 HD23 LEU A 20 -2.285 9.217 6.980 1.00 4.41 H new ATOM 285 N CYS A 21 0.246 12.163 10.912 1.00 31.13 N ATOM 286 CA CYS A 21 1.273 13.018 11.494 1.00 11.53 C ATOM 287 C CYS A 21 2.665 12.453 11.231 1.00 65.13 C ATOM 288 O CYS A 21 2.833 11.554 10.406 1.00 65.33 O ATOM 289 CB CYS A 21 1.048 13.169 13.000 1.00 20.31 C ATOM 290 SG CYS A 21 0.824 14.891 13.550 1.00 30.23 S ATOM 0 H CYS A 21 -0.078 11.416 11.526 1.00 31.13 H new ATOM 0 HA CYS A 21 1.203 13.998 11.023 1.00 11.53 H new ATOM 0 HB2 CYS A 21 0.169 12.591 13.285 1.00 20.31 H new ATOM 0 HB3 CYS A 21 1.898 12.738 13.528 1.00 20.31 H new HETATM 295 N DBB A 22 3.653 12.983 11.933 1.00 52.11 N HETATM 296 CA DBB A 22 5.029 12.544 11.775 1.00 21.25 C HETATM 297 C DBB A 22 5.439 12.568 10.315 1.00 74.44 C HETATM 298 O DBB A 22 6.195 11.709 9.859 1.00 12.35 O HETATM 299 CB DBB A 22 5.988 13.433 12.595 1.00 70.40 C HETATM 300 CG DBB A 22 5.488 13.492 14.038 1.00 31.12 C HETATM 0 HG3 DBB A 22 4.483 13.915 14.058 1.00 31.12 H new HETATM 0 HG2 DBB A 22 5.467 12.486 14.457 1.00 31.12 H new HETATM 0 HG1 DBB A 22 6.157 14.117 14.629 1.00 31.12 H new HETATM 0 HB2 DBB A 22 6.031 14.435 12.169 1.00 70.40 H new HETATM 0 HA DBB A 22 5.092 11.520 12.144 1.00 21.25 H new ATOM 307 N VAL A 23 4.922 13.543 9.574 1.00 62.25 N ATOM 308 CA VAL A 23 5.222 13.663 8.152 1.00 43.51 C ATOM 309 C VAL A 23 5.690 15.073 7.807 1.00 73.15 C ATOM 310 O VAL A 23 5.249 16.049 8.415 1.00 32.34 O ATOM 311 CB VAL A 23 3.996 13.315 7.288 1.00 52.02 C ATOM 312 CG1 VAL A 23 4.396 13.164 5.828 1.00 1.51 C ATOM 313 CG2 VAL A 23 3.327 12.048 7.799 1.00 11.12 C ATOM 0 H VAL A 23 4.294 14.261 9.935 1.00 62.25 H new ATOM 0 HA VAL A 23 6.022 12.954 7.936 1.00 43.51 H new ATOM 0 HB VAL A 23 3.279 14.133 7.361 1.00 52.02 H new ATOM 0 HG11 VAL A 23 3.516 12.918 5.233 1.00 1.51 H new ATOM 0 HG12 VAL A 23 4.826 14.099 5.470 1.00 1.51 H new ATOM 0 HG13 VAL A 23 5.133 12.366 5.733 1.00 1.51 H new ATOM 0 HG21 VAL A 23 2.462 11.817 7.177 1.00 11.12 H new ATOM 0 HG22 VAL A 23 4.035 11.221 7.758 1.00 11.12 H new ATOM 0 HG23 VAL A 23 3.003 12.198 8.829 1.00 11.12 H new HETATM 323 N DBB A 24 6.578 15.170 6.832 1.00 5.40 N HETATM 324 CA DBB A 24 7.114 16.453 6.407 1.00 62.41 C HETATM 325 C DBB A 24 8.137 16.966 7.403 1.00 45.03 C HETATM 326 O DBB A 24 8.393 16.331 8.426 1.00 2.22 O HETATM 327 CB DBB A 24 7.762 16.343 5.011 1.00 42.12 C HETATM 328 CG DBB A 24 7.075 15.217 4.239 1.00 62.22 C HETATM 0 HG3 DBB A 24 7.198 14.278 4.779 1.00 62.22 H new HETATM 0 HG2 DBB A 24 6.013 15.441 4.137 1.00 62.22 H new HETATM 0 HG1 DBB A 24 7.523 15.128 3.250 1.00 62.22 H new HETATM 0 HB2 DBB A 24 8.829 16.141 5.105 1.00 42.12 H new HETATM 0 HA DBB A 24 6.284 17.157 6.357 1.00 62.41 H new ATOM 335 N LYS A 25 8.739 18.110 7.093 1.00 73.31 N ATOM 336 CA LYS A 25 9.755 18.699 7.957 1.00 72.12 C ATOM 337 C LYS A 25 9.592 18.217 9.395 1.00 42.41 C ATOM 338 O LYS A 25 10.576 18.023 10.108 1.00 32.52 O ATOM 339 CB LYS A 25 9.673 20.226 7.907 1.00 51.32 C ATOM 340 CG LYS A 25 10.888 20.880 7.273 1.00 44.22 C ATOM 341 CD LYS A 25 10.507 22.126 6.491 1.00 2.45 C ATOM 342 CE LYS A 25 10.952 23.392 7.209 1.00 61.22 C ATOM 343 NZ LYS A 25 10.083 23.702 8.377 1.00 33.45 N ATOM 0 H LYS A 25 8.540 18.648 6.249 1.00 73.31 H new ATOM 0 HA LYS A 25 10.733 18.382 7.595 1.00 72.12 H new ATOM 0 HB2 LYS A 25 8.782 20.516 7.349 1.00 51.32 H new ATOM 0 HB3 LYS A 25 9.552 20.608 8.921 1.00 51.32 H new ATOM 0 HG2 LYS A 25 11.607 21.142 8.049 1.00 44.22 H new ATOM 0 HG3 LYS A 25 11.380 20.169 6.609 1.00 44.22 H new ATOM 0 HD2 LYS A 25 10.962 22.089 5.501 1.00 2.45 H new ATOM 0 HD3 LYS A 25 9.427 22.149 6.345 1.00 2.45 H new ATOM 0 HE2 LYS A 25 11.983 23.276 7.544 1.00 61.22 H new ATOM 0 HE3 LYS A 25 10.936 24.230 6.512 1.00 61.22 H new ATOM 0 HZ1 LYS A 25 10.419 24.571 8.839 1.00 33.45 H new ATOM 0 HZ2 LYS A 25 9.104 23.838 8.055 1.00 33.45 H new ATOM 0 HZ3 LYS A 25 10.118 22.914 9.055 1.00 33.45 H new ATOM 357 N GLU A 26 8.345 18.026 9.813 1.00 53.41 N ATOM 358 CA GLU A 26 8.055 17.567 11.166 1.00 22.31 C ATOM 359 C GLU A 26 8.887 16.335 11.512 1.00 2.21 C ATOM 360 O GLU A 26 9.516 16.273 12.569 1.00 13.32 O ATOM 361 CB GLU A 26 6.566 17.247 11.312 1.00 10.23 C ATOM 362 CG GLU A 26 5.664 18.168 10.508 1.00 60.13 C ATOM 363 CD GLU A 26 4.207 18.060 10.915 1.00 5.02 C ATOM 364 OE1 GLU A 26 3.939 17.935 12.129 1.00 64.34 O ATOM 365 OE2 GLU A 26 3.336 18.101 10.022 1.00 62.42 O ATOM 0 H GLU A 26 7.520 18.182 9.234 1.00 53.41 H new ATOM 0 HA GLU A 26 8.317 18.368 11.858 1.00 22.31 H new ATOM 0 HB2 GLU A 26 6.392 16.218 10.999 1.00 10.23 H new ATOM 0 HB3 GLU A 26 6.291 17.311 12.365 1.00 10.23 H new ATOM 0 HG2 GLU A 26 5.997 19.198 10.635 1.00 60.13 H new ATOM 0 HG3 GLU A 26 5.760 17.930 9.449 1.00 60.13 H new ATOM 372 N CYS A 27 8.886 15.356 10.614 1.00 53.02 N ATOM 373 CA CYS A 27 9.638 14.125 10.822 1.00 4.03 C ATOM 374 C CYS A 27 10.610 13.880 9.672 1.00 60.05 C ATOM 375 O CYS A 27 11.525 13.064 9.781 1.00 10.44 O ATOM 376 CB CYS A 27 8.685 12.937 10.961 1.00 73.31 C ATOM 377 SG CYS A 27 7.730 12.927 12.512 1.00 35.11 S ATOM 0 H CYS A 27 8.372 15.392 9.734 1.00 53.02 H new ATOM 0 HA CYS A 27 10.212 14.231 11.743 1.00 4.03 H new ATOM 0 HB2 CYS A 27 7.992 12.941 10.120 1.00 73.31 H new ATOM 0 HB3 CYS A 27 9.261 12.014 10.895 1.00 73.31 H new ATOM 382 N MET A 28 10.404 14.592 8.569 1.00 40.44 N ATOM 383 CA MET A 28 11.263 14.453 7.398 1.00 14.41 C ATOM 384 C MET A 28 11.773 15.814 6.933 1.00 34.24 C ATOM 385 O MET A 28 11.011 16.666 6.476 1.00 32.01 O ATOM 386 CB MET A 28 10.504 13.765 6.262 1.00 63.32 C ATOM 387 CG MET A 28 9.435 12.798 6.743 1.00 30.53 C ATOM 388 SD MET A 28 8.772 11.777 5.413 1.00 31.42 S ATOM 389 CE MET A 28 7.554 10.811 6.303 1.00 74.02 C ATOM 0 H MET A 28 9.650 15.271 8.461 1.00 40.44 H new ATOM 0 HA MET A 28 12.120 13.840 7.677 1.00 14.41 H new ATOM 0 HB2 MET A 28 10.039 14.525 5.634 1.00 63.32 H new ATOM 0 HB3 MET A 28 11.215 13.226 5.636 1.00 63.32 H new ATOM 0 HG2 MET A 28 9.855 12.154 7.516 1.00 30.53 H new ATOM 0 HG3 MET A 28 8.623 13.360 7.203 1.00 30.53 H new ATOM 0 HE1 MET A 28 6.651 10.718 5.699 1.00 74.02 H new ATOM 0 HE2 MET A 28 7.956 9.819 6.510 1.00 74.02 H new ATOM 0 HE3 MET A 28 7.312 11.307 7.243 1.00 74.02 H new ATOM 399 N PRO A 29 13.092 16.024 7.052 1.00 11.44 N ATOM 400 CA PRO A 29 13.733 17.280 6.649 1.00 34.15 C ATOM 401 C PRO A 29 13.740 17.467 5.136 1.00 10.32 C ATOM 402 O PRO A 29 13.997 18.563 4.638 1.00 4.22 O ATOM 403 CB PRO A 29 15.162 17.134 7.177 1.00 21.12 C ATOM 404 CG PRO A 29 15.391 15.664 7.249 1.00 62.44 C ATOM 405 CD PRO A 29 14.060 15.053 7.589 1.00 52.10 C ATOM 0 HA PRO A 29 13.207 18.151 7.040 1.00 34.15 H new ATOM 0 HB2 PRO A 29 15.880 17.614 6.513 1.00 21.12 H new ATOM 0 HB3 PRO A 29 15.272 17.600 8.156 1.00 21.12 H new ATOM 0 HG2 PRO A 29 15.765 15.281 6.300 1.00 62.44 H new ATOM 0 HG3 PRO A 29 16.136 15.422 8.007 1.00 62.44 H new ATOM 0 HD2 PRO A 29 13.940 14.071 7.132 1.00 52.10 H new ATOM 0 HD3 PRO A 29 13.942 14.920 8.664 1.00 52.10 H new ATOM 413 N SER A 30 13.456 16.391 4.410 1.00 55.22 N ATOM 414 CA SER A 30 13.433 16.437 2.952 1.00 32.25 C ATOM 415 C SER A 30 12.135 17.061 2.449 1.00 72.53 C ATOM 416 O SER A 30 11.671 16.756 1.349 1.00 24.22 O ATOM 417 CB SER A 30 13.594 15.029 2.375 1.00 55.45 C ATOM 418 OG SER A 30 13.980 15.079 1.012 1.00 73.30 O ATOM 0 H SER A 30 13.239 15.477 4.807 1.00 55.22 H new ATOM 0 HA SER A 30 14.266 17.056 2.618 1.00 32.25 H new ATOM 0 HB2 SER A 30 14.341 14.481 2.948 1.00 55.45 H new ATOM 0 HB3 SER A 30 12.655 14.483 2.471 1.00 55.45 H new ATOM 0 HG SER A 30 13.351 15.642 0.514 1.00 73.30 H new ATOM 424 N CYS A 31 11.552 17.936 3.261 1.00 22.11 N ATOM 425 CA CYS A 31 10.307 18.604 2.901 1.00 64.45 C ATOM 426 C CYS A 31 10.584 19.955 2.248 1.00 62.11 C ATOM 427 O CYS A 31 11.176 20.842 2.861 1.00 65.11 O ATOM 428 CB CYS A 31 9.429 18.793 4.139 1.00 52.34 C ATOM 429 SG CYS A 31 7.821 17.941 4.047 1.00 25.34 S ATOM 0 H CYS A 31 11.922 18.199 4.174 1.00 22.11 H new ATOM 0 HA CYS A 31 9.780 17.975 2.183 1.00 64.45 H new ATOM 0 HB2 CYS A 31 9.970 18.432 5.014 1.00 52.34 H new ATOM 0 HB3 CYS A 31 9.256 19.859 4.289 1.00 52.34 H new ATOM 434 N ASN A 32 10.151 20.103 1.000 1.00 13.12 N ATOM 435 CA ASN A 32 10.352 21.346 0.264 1.00 72.22 C ATOM 436 C ASN A 32 9.128 22.250 0.378 1.00 61.23 C ATOM 437 O ASN A 32 9.254 23.468 0.496 1.00 13.34 O ATOM 438 CB ASN A 32 10.645 21.049 -1.208 1.00 62.22 C ATOM 439 CG ASN A 32 11.901 20.218 -1.391 1.00 52.34 C ATOM 440 OD1 ASN A 32 12.461 19.698 -0.426 1.00 52.51 O ATOM 441 ND2 ASN A 32 12.349 20.090 -2.635 1.00 0.22 N ATOM 0 H ASN A 32 9.659 19.378 0.478 1.00 13.12 H new ATOM 0 HA ASN A 32 11.206 21.864 0.701 1.00 72.22 H new ATOM 0 HB2 ASN A 32 9.797 20.522 -1.645 1.00 62.22 H new ATOM 0 HB3 ASN A 32 10.751 21.988 -1.751 1.00 62.22 H new ATOM 0 HD21 ASN A 32 13.190 19.543 -2.821 1.00 0.22 H new ATOM 0 HD22 ASN A 32 11.852 20.539 -3.405 1.00 0.22 H new TER 448 ASN A 32