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 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 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= -0.807 X(o=-0.81,f=-0.43) USER MOD Single : A 17 ASN : amide:sc= -5.62! C(o=-5.6!,f=-11!) 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 -130:sc= -0.048 (180deg=-2.31!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -3.792 4.237 23.963 1.00 43.43 C HETATM 2 C3 2KT A 1 -2.758 3.778 24.582 1.00 72.43 C HETATM 3 C2 2KT A 1 -1.985 3.076 23.855 1.00 23.40 C HETATM 4 O3 2KT A 1 -2.308 1.947 23.475 1.00 0.43 O HETATM 5 C1 2KT A 1 -0.791 3.558 23.487 1.00 45.33 C HETATM 6 O1 2KT A 1 -0.464 4.670 23.903 1.00 13.32 O HETATM 0 H43 2KT A 1 -3.470 4.869 23.135 1.00 43.43 H new HETATM 0 H42 2KT A 1 -4.383 3.407 23.577 1.00 43.43 H new HETATM 0 H41 2KT A 1 -4.398 4.824 24.653 1.00 43.43 H new HETATM 0 H32 2KT A 1 -2.192 4.615 24.992 1.00 72.43 H new HETATM 0 H31 2KT A 1 -3.092 3.175 25.426 1.00 72.43 H new ATOM 12 N ILE A 2 -0.015 2.826 22.695 1.00 71.25 N ATOM 13 CA ILE A 2 1.293 3.298 22.258 1.00 21.32 C ATOM 14 C ILE A 2 1.187 4.654 21.569 1.00 74.44 C ATOM 15 O ILE A 2 0.490 4.794 20.562 1.00 1.43 O ATOM 16 CB ILE A 2 1.961 2.297 21.297 1.00 30.41 C ATOM 17 CG1 ILE A 2 1.610 0.862 21.696 1.00 74.35 C ATOM 18 CG2 ILE A 2 3.469 2.496 21.289 1.00 22.30 C ATOM 19 CD1 ILE A 2 2.568 -0.170 21.143 1.00 32.55 C ATOM 0 HA ILE A 2 1.908 3.395 23.153 1.00 21.32 H new ATOM 0 HB ILE A 2 1.585 2.477 20.290 1.00 30.41 H new ATOM 0 HG12 ILE A 2 1.597 0.789 22.783 1.00 74.35 H new ATOM 0 HG13 ILE A 2 0.602 0.633 21.349 1.00 74.35 H new ATOM 0 HG21 ILE A 2 3.927 1.781 20.605 1.00 22.30 H new ATOM 0 HG22 ILE A 2 3.700 3.510 20.963 1.00 22.30 H new ATOM 0 HG23 ILE A 2 3.862 2.340 22.294 1.00 22.30 H new ATOM 0 HD11 ILE A 2 2.258 -1.164 21.466 1.00 32.55 H new ATOM 0 HD12 ILE A 2 2.563 -0.124 20.054 1.00 32.55 H new ATOM 0 HD13 ILE A 2 3.574 0.034 21.510 1.00 32.55 H new HETATM 31 N DBB A 3 1.878 5.641 22.113 1.00 63.34 N HETATM 32 CA DBB A 3 1.862 6.985 21.561 1.00 54.11 C HETATM 33 C DBB A 3 1.914 8.022 22.667 1.00 3.32 C HETATM 34 O DBB A 3 2.257 9.181 22.427 1.00 31.14 O HETATM 35 CB DBB A 3 3.046 7.199 20.596 1.00 45.02 C HETATM 36 CG DBB A 3 3.068 6.053 19.585 1.00 73.04 C HETATM 0 HG3 DBB A 3 3.186 5.106 20.111 1.00 73.04 H new HETATM 0 HG2 DBB A 3 2.132 6.043 19.026 1.00 73.04 H new HETATM 0 HG1 DBB A 3 3.901 6.192 18.896 1.00 73.04 H new HETATM 0 HB2 DBB A 3 3.984 7.232 21.150 1.00 45.02 H new HETATM 0 HA DBB A 3 0.931 7.103 21.007 1.00 54.11 H new HETATM 0 H DBB A 3 1.920 5.505 23.123 1.00 63.34 H new ATOM 43 N LEU A 4 1.556 7.611 23.878 1.00 33.52 N ATOM 44 CA LEU A 4 1.544 8.516 25.022 1.00 53.22 C ATOM 45 C LEU A 4 2.613 9.594 24.874 1.00 30.23 C ATOM 46 O LEU A 4 3.777 9.277 24.608 1.00 32.31 O ATOM 47 CB LEU A 4 1.766 7.735 26.318 1.00 12.22 C ATOM 48 CG LEU A 4 0.511 7.169 26.984 1.00 1.44 C ATOM 49 CD1 LEU A 4 0.107 5.856 26.333 1.00 22.21 C ATOM 50 CD2 LEU A 4 0.739 6.979 28.477 1.00 64.12 C ATOM 0 H LEU A 4 1.270 6.656 24.094 1.00 33.52 H new ATOM 0 HA LEU A 4 0.568 9.001 25.061 1.00 53.22 H new ATOM 0 HB2 LEU A 4 2.446 6.909 26.109 1.00 12.22 H new ATOM 0 HB3 LEU A 4 2.268 8.389 27.031 1.00 12.22 H new ATOM 0 HG LEU A 4 -0.302 7.882 26.849 1.00 1.44 H new ATOM 0 HD11 LEU A 4 -0.788 5.469 26.820 1.00 22.21 H new ATOM 0 HD12 LEU A 4 -0.099 6.022 25.276 1.00 22.21 H new ATOM 0 HD13 LEU A 4 0.917 5.134 26.436 1.00 22.21 H new ATOM 0 HD21 LEU A 4 -0.164 6.576 28.935 1.00 64.12 H new ATOM 0 HD22 LEU A 4 1.566 6.286 28.634 1.00 64.12 H new ATOM 0 HD23 LEU A 4 0.979 7.939 28.933 1.00 64.12 H new HETATM 62 N DHA A 5 2.209 10.850 25.050 1.00 23.01 N HETATM 63 CA DHA A 5 3.086 11.899 24.945 1.00 32.25 C HETATM 64 CB DHA A 5 4.125 11.989 25.784 1.00 14.53 C HETATM 65 C DHA A 5 2.873 12.903 23.975 1.00 20.05 C HETATM 66 O DHA A 5 2.050 13.806 24.160 1.00 71.21 O HETATM 0 HB2 DHA A 5 4.822 12.823 25.701 1.00 14.53 H new HETATM 0 HB1 DHA A 5 4.274 11.229 26.551 1.00 14.53 H new HETATM 70 N DBU A 6 3.544 12.751 22.839 1.00 34.25 N HETATM 71 CA DBU A 6 3.355 13.639 21.823 1.00 11.41 C HETATM 72 CB DBU A 6 3.712 14.925 21.967 1.00 5.14 C HETATM 73 CG DBU A 6 4.325 15.370 23.263 1.00 33.34 C HETATM 74 C DBU A 6 2.730 13.164 20.523 1.00 23.33 C HETATM 75 O DBU A 6 2.616 13.917 19.556 1.00 70.33 O HETATM 0 HG3 DBU A 6 3.624 15.189 24.078 1.00 33.34 H new HETATM 0 HG2 DBU A 6 5.243 14.810 23.442 1.00 33.34 H new HETATM 0 HG1 DBU A 6 4.553 16.435 23.211 1.00 33.34 H new HETATM 0 HB DBU A 6 3.559 15.636 21.155 1.00 5.14 H new ATOM 81 N CYS A 7 2.353 11.890 20.496 1.00 25.23 N ATOM 82 CA CYS A 7 1.771 11.289 19.302 1.00 4.13 C ATOM 83 C CYS A 7 0.460 11.976 18.932 1.00 44.45 C ATOM 84 O CYS A 7 0.288 12.440 17.805 1.00 52.12 O ATOM 85 CB CYS A 7 1.532 9.794 19.523 1.00 54.30 C ATOM 86 SG CYS A 7 3.054 8.825 19.770 1.00 45.52 S ATOM 0 H CYS A 7 2.440 11.253 21.288 1.00 25.23 H new ATOM 0 HA CYS A 7 2.474 11.420 18.479 1.00 4.13 H new ATOM 0 HB2 CYS A 7 0.887 9.665 20.392 1.00 54.30 H new ATOM 0 HB3 CYS A 7 0.994 9.392 18.664 1.00 54.30 H new ATOM 91 N ALA A 8 -0.460 12.038 19.888 1.00 32.01 N ATOM 92 CA ALA A 8 -1.754 12.670 19.664 1.00 52.25 C ATOM 93 C ALA A 8 -1.600 14.170 19.435 1.00 71.14 C ATOM 94 O ALA A 8 -2.575 14.867 19.151 1.00 3.34 O ATOM 95 CB ALA A 8 -2.682 12.407 20.840 1.00 23.44 C ATOM 0 H ALA A 8 -0.333 11.658 20.826 1.00 32.01 H new ATOM 0 HA ALA A 8 -2.192 12.234 18.766 1.00 52.25 H new ATOM 0 HB1 ALA A 8 -3.644 12.885 20.658 1.00 23.44 H new ATOM 0 HB2 ALA A 8 -2.827 11.333 20.956 1.00 23.44 H new ATOM 0 HB3 ALA A 8 -2.241 12.814 21.750 1.00 23.44 H new ATOM 101 N ILE A 9 -0.371 14.660 19.560 1.00 72.44 N ATOM 102 CA ILE A 9 -0.091 16.077 19.366 1.00 62.23 C ATOM 103 C ILE A 9 0.405 16.350 17.950 1.00 43.31 C ATOM 104 O ILE A 9 -0.072 17.266 17.279 1.00 10.50 O ATOM 105 CB ILE A 9 0.958 16.586 20.372 1.00 13.03 C ATOM 106 CG1 ILE A 9 0.528 16.252 21.802 1.00 10.03 C ATOM 107 CG2 ILE A 9 1.162 18.085 20.211 1.00 21.03 C ATOM 108 CD1 ILE A 9 1.302 17.009 22.858 1.00 1.44 C ATOM 0 H ILE A 9 0.446 14.097 19.795 1.00 72.44 H new ATOM 0 HA ILE A 9 -1.028 16.609 19.530 1.00 62.23 H new ATOM 0 HB ILE A 9 1.906 16.086 20.171 1.00 13.03 H new ATOM 0 HG12 ILE A 9 -0.534 16.471 21.914 1.00 10.03 H new ATOM 0 HG13 ILE A 9 0.652 15.182 21.969 1.00 10.03 H new ATOM 0 HG21 ILE A 9 1.906 18.430 20.929 1.00 21.03 H new ATOM 0 HG22 ILE A 9 1.507 18.299 19.199 1.00 21.03 H new ATOM 0 HG23 ILE A 9 0.219 18.602 20.389 1.00 21.03 H new ATOM 0 HD11 ILE A 9 0.944 16.722 23.847 1.00 1.44 H new ATOM 0 HD12 ILE A 9 2.362 16.771 22.773 1.00 1.44 H new ATOM 0 HD13 ILE A 9 1.158 18.080 22.717 1.00 1.44 H new ATOM 120 N LEU A 10 1.365 15.549 17.500 1.00 13.12 N ATOM 121 CA LEU A 10 1.925 15.703 16.162 1.00 23.11 C ATOM 122 C LEU A 10 1.258 14.746 15.179 1.00 25.11 C ATOM 123 O LEU A 10 1.780 14.484 14.094 1.00 25.32 O ATOM 124 CB LEU A 10 3.435 15.455 16.188 1.00 15.25 C ATOM 125 CG LEU A 10 4.260 16.231 15.162 1.00 41.32 C ATOM 126 CD1 LEU A 10 3.956 17.719 15.247 1.00 71.12 C ATOM 127 CD2 LEU A 10 5.746 15.976 15.369 1.00 11.24 C ATOM 0 H LEU A 10 1.772 14.787 18.042 1.00 13.12 H new ATOM 0 HA LEU A 10 1.736 16.724 15.831 1.00 23.11 H new ATOM 0 HB2 LEU A 10 3.806 15.700 17.183 1.00 15.25 H new ATOM 0 HB3 LEU A 10 3.611 14.390 16.035 1.00 15.25 H new ATOM 0 HG LEU A 10 3.987 15.882 14.166 1.00 41.32 H new ATOM 0 HD11 LEU A 10 4.553 18.255 14.509 1.00 71.12 H new ATOM 0 HD12 LEU A 10 2.897 17.886 15.048 1.00 71.12 H new ATOM 0 HD13 LEU A 10 4.200 18.084 16.245 1.00 71.12 H new ATOM 0 HD21 LEU A 10 6.318 16.537 14.630 1.00 11.24 H new ATOM 0 HD22 LEU A 10 6.034 16.297 16.370 1.00 11.24 H new ATOM 0 HD23 LEU A 10 5.952 14.912 15.256 1.00 11.24 H new HETATM 139 N DAL A 11 0.103 14.228 15.561 1.00 23.03 N HETATM 140 CA DAL A 11 -0.631 13.300 14.717 1.00 31.44 C HETATM 141 CB DAL A 11 0.175 12.018 14.527 1.00 12.40 C HETATM 142 C DAL A 11 -0.944 13.919 13.356 1.00 13.11 C HETATM 143 O DAL A 11 -1.178 13.213 12.375 1.00 50.33 O HETATM 0 HB2 DAL A 11 0.355 11.554 15.497 1.00 12.40 H new HETATM 0 HB1 DAL A 11 -0.383 11.328 13.893 1.00 12.40 H new HETATM 0 HA DAL A 11 -1.574 13.068 15.212 1.00 31.44 H new ATOM 148 N LYS A 12 -0.951 15.247 13.309 1.00 65.12 N ATOM 149 CA LYS A 12 -1.237 15.968 12.074 1.00 32.32 C ATOM 150 C LYS A 12 -0.497 17.301 12.038 1.00 63.21 C ATOM 151 O LYS A 12 -0.217 17.911 13.070 1.00 55.41 O ATOM 152 CB LYS A 12 -2.743 16.205 11.935 1.00 23.55 C ATOM 153 CG LYS A 12 -3.405 16.678 13.218 1.00 23.30 C ATOM 154 CD LYS A 12 -4.823 17.162 12.968 1.00 72.33 C ATOM 155 CE LYS A 12 -5.455 17.716 14.236 1.00 60.54 C ATOM 156 NZ LYS A 12 -6.677 18.514 13.943 1.00 51.51 N ATOM 0 H LYS A 12 -0.762 15.846 14.112 1.00 65.12 H new ATOM 0 HA LYS A 12 -0.892 15.358 11.239 1.00 32.32 H new ATOM 0 HB2 LYS A 12 -2.915 16.945 11.153 1.00 23.55 H new ATOM 0 HB3 LYS A 12 -3.219 15.280 11.610 1.00 23.55 H new ATOM 0 HG2 LYS A 12 -3.420 15.864 13.942 1.00 23.30 H new ATOM 0 HG3 LYS A 12 -2.816 17.484 13.656 1.00 23.30 H new ATOM 0 HD2 LYS A 12 -4.815 17.933 12.198 1.00 72.33 H new ATOM 0 HD3 LYS A 12 -5.428 16.339 12.589 1.00 72.33 H new ATOM 0 HE2 LYS A 12 -5.710 16.893 14.904 1.00 60.54 H new ATOM 0 HE3 LYS A 12 -4.731 18.340 14.760 1.00 60.54 H new ATOM 0 HZ1 LYS A 12 -7.078 18.874 14.832 1.00 51.51 H new ATOM 0 HZ2 LYS A 12 -6.430 19.314 13.326 1.00 51.51 H new ATOM 0 HZ3 LYS A 12 -7.378 17.912 13.466 1.00 51.51 H new ATOM 170 N PRO A 13 -0.172 17.765 10.822 1.00 4.34 N ATOM 171 CA PRO A 13 0.539 19.032 10.623 1.00 72.01 C ATOM 172 C PRO A 13 -0.326 20.241 10.961 1.00 13.34 C ATOM 173 O PRO A 13 -1.362 20.113 11.615 1.00 32.04 O ATOM 174 CB PRO A 13 0.877 19.018 9.130 1.00 22.42 C ATOM 175 CG PRO A 13 -0.155 18.136 8.516 1.00 25.53 C ATOM 176 CD PRO A 13 -0.473 17.090 9.549 1.00 70.00 C ATOM 0 HA PRO A 13 1.411 19.116 11.271 1.00 72.01 H new ATOM 0 HB2 PRO A 13 0.842 20.022 8.707 1.00 22.42 H new ATOM 0 HB3 PRO A 13 1.882 18.633 8.955 1.00 22.42 H new ATOM 0 HG2 PRO A 13 -1.046 18.705 8.249 1.00 25.53 H new ATOM 0 HG3 PRO A 13 0.218 17.679 7.599 1.00 25.53 H new ATOM 0 HD2 PRO A 13 -1.516 16.778 9.497 1.00 70.00 H new ATOM 0 HD3 PRO A 13 0.135 16.195 9.415 1.00 70.00 H new ATOM 184 N LEU A 14 0.104 21.415 10.512 1.00 23.02 N ATOM 185 CA LEU A 14 -0.632 22.648 10.767 1.00 2.41 C ATOM 186 C LEU A 14 -1.780 22.812 9.776 1.00 2.23 C ATOM 187 O LEU A 14 -2.178 21.859 9.108 1.00 25.23 O ATOM 188 CB LEU A 14 0.307 23.853 10.681 1.00 62.11 C ATOM 189 CG LEU A 14 0.302 24.795 11.885 1.00 42.51 C ATOM 190 CD1 LEU A 14 0.444 24.009 13.179 1.00 40.21 C ATOM 191 CD2 LEU A 14 1.415 25.826 11.760 1.00 31.02 C ATOM 0 H LEU A 14 0.959 21.539 9.969 1.00 23.02 H new ATOM 0 HA LEU A 14 -1.049 22.591 11.772 1.00 2.41 H new ATOM 0 HB2 LEU A 14 1.323 23.487 10.536 1.00 62.11 H new ATOM 0 HB3 LEU A 14 0.046 24.429 9.793 1.00 62.11 H new ATOM 0 HG LEU A 14 -0.653 25.321 11.907 1.00 42.51 H new ATOM 0 HD11 LEU A 14 0.438 24.697 14.025 1.00 40.21 H new ATOM 0 HD12 LEU A 14 -0.387 23.311 13.274 1.00 40.21 H new ATOM 0 HD13 LEU A 14 1.383 23.456 13.167 1.00 40.21 H new ATOM 0 HD21 LEU A 14 1.396 26.488 12.626 1.00 31.02 H new ATOM 0 HD22 LEU A 14 2.378 25.318 11.712 1.00 31.02 H new ATOM 0 HD23 LEU A 14 1.268 26.411 10.852 1.00 31.02 H new ATOM 203 N GLY A 15 -2.307 24.029 9.685 1.00 12.41 N ATOM 204 CA GLY A 15 -3.403 24.297 8.772 1.00 61.42 C ATOM 205 C GLY A 15 -2.936 24.465 7.340 1.00 60.55 C ATOM 206 O GLY A 15 -3.300 25.430 6.670 1.00 14.22 O ATOM 0 H GLY A 15 -1.995 24.834 10.227 1.00 12.41 H new ATOM 0 HA2 GLY A 15 -4.122 23.480 8.823 1.00 61.42 H new ATOM 0 HA3 GLY A 15 -3.924 25.200 9.090 1.00 61.42 H new ATOM 210 N ASN A 16 -2.125 23.522 6.869 1.00 54.33 N ATOM 211 CA ASN A 16 -1.606 23.572 5.507 1.00 62.32 C ATOM 212 C ASN A 16 -1.702 22.204 4.838 1.00 22.20 C ATOM 213 O ASN A 16 -0.912 21.878 3.952 1.00 15.05 O ATOM 214 CB ASN A 16 -0.152 24.049 5.510 1.00 12.34 C ATOM 215 CG ASN A 16 0.828 22.917 5.749 1.00 72.11 C ATOM 216 OD1 ASN A 16 0.938 22.400 6.861 1.00 54.02 O ATOM 217 ND2 ASN A 16 1.546 22.526 4.703 1.00 42.23 N ATOM 0 H ASN A 16 -1.814 22.715 7.410 1.00 54.33 H new ATOM 0 HA ASN A 16 -2.212 24.278 4.940 1.00 62.32 H new ATOM 0 HB2 ASN A 16 0.073 24.525 4.556 1.00 12.34 H new ATOM 0 HB3 ASN A 16 -0.023 24.807 6.283 1.00 12.34 H new ATOM 0 HD21 ASN A 16 2.222 21.768 4.803 1.00 42.23 H new ATOM 0 HD22 ASN A 16 1.422 22.983 3.800 1.00 42.23 H new ATOM 224 N ASN A 17 -2.675 21.408 5.269 1.00 71.35 N ATOM 225 CA ASN A 17 -2.875 20.075 4.712 1.00 62.34 C ATOM 226 C ASN A 17 -4.087 19.397 5.343 1.00 11.23 C ATOM 227 O ASN A 17 -5.191 19.448 4.803 1.00 14.34 O ATOM 228 CB ASN A 17 -1.627 19.217 4.928 1.00 63.31 C ATOM 229 CG ASN A 17 -1.846 17.768 4.536 1.00 2.11 C ATOM 230 OD1 ASN A 17 -2.898 17.409 4.008 1.00 71.24 O ATOM 231 ND2 ASN A 17 -0.850 16.928 4.795 1.00 51.35 N ATOM 0 H ASN A 17 -3.337 21.663 6.002 1.00 71.35 H new ATOM 0 HA ASN A 17 -3.056 20.179 3.642 1.00 62.34 H new ATOM 0 HB2 ASN A 17 -0.802 19.627 4.346 1.00 63.31 H new ATOM 0 HB3 ASN A 17 -1.333 19.266 5.976 1.00 63.31 H new ATOM 0 HD21 ASN A 17 -0.940 15.941 4.555 1.00 51.35 H new ATOM 0 HD22 ASN A 17 0.005 17.270 5.234 1.00 51.35 H new ATOM 238 N GLY A 18 -3.872 18.763 6.492 1.00 72.21 N ATOM 239 CA GLY A 18 -4.956 18.085 7.179 1.00 62.31 C ATOM 240 C GLY A 18 -4.937 16.586 6.953 1.00 34.11 C ATOM 241 O GLY A 18 -5.912 15.895 7.249 1.00 73.51 O ATOM 0 H GLY A 18 -2.967 18.707 6.959 1.00 72.21 H new ATOM 0 HA2 GLY A 18 -4.889 18.289 8.248 1.00 62.31 H new ATOM 0 HA3 GLY A 18 -5.909 18.489 6.836 1.00 62.31 H new ATOM 245 N TYR A 19 -3.827 16.082 6.426 1.00 2.34 N ATOM 246 CA TYR A 19 -3.687 14.656 6.157 1.00 11.22 C ATOM 247 C TYR A 19 -3.270 13.902 7.416 1.00 5.41 C ATOM 248 O TYR A 19 -3.182 14.481 8.500 1.00 33.53 O ATOM 249 CB TYR A 19 -2.662 14.424 5.046 1.00 25.44 C ATOM 250 CG TYR A 19 -2.888 13.146 4.271 1.00 72.33 C ATOM 251 CD1 TYR A 19 -4.008 12.989 3.464 1.00 71.24 C ATOM 252 CD2 TYR A 19 -1.982 12.095 4.344 1.00 4.25 C ATOM 253 CE1 TYR A 19 -4.219 11.823 2.754 1.00 74.31 C ATOM 254 CE2 TYR A 19 -2.184 10.926 3.637 1.00 31.11 C ATOM 255 CZ TYR A 19 -3.305 10.794 2.844 1.00 43.33 C ATOM 256 OH TYR A 19 -3.511 9.632 2.137 1.00 21.42 O ATOM 0 H TYR A 19 -3.011 16.640 6.176 1.00 2.34 H new ATOM 0 HA TYR A 19 -4.656 14.276 5.833 1.00 11.22 H new ATOM 0 HB2 TYR A 19 -2.690 15.267 4.356 1.00 25.44 H new ATOM 0 HB3 TYR A 19 -1.664 14.402 5.483 1.00 25.44 H new ATOM 0 HD1 TYR A 19 -4.726 13.792 3.391 1.00 71.24 H new ATOM 0 HD2 TYR A 19 -1.104 12.194 4.965 1.00 4.25 H new ATOM 0 HE1 TYR A 19 -5.095 11.718 2.132 1.00 74.31 H new ATOM 0 HE2 TYR A 19 -1.468 10.120 3.705 1.00 31.11 H new ATOM 0 HH TYR A 19 -2.774 9.009 2.310 1.00 21.42 H new ATOM 266 N LEU A 20 -3.012 12.608 7.264 1.00 2.15 N ATOM 267 CA LEU A 20 -2.602 11.773 8.388 1.00 32.31 C ATOM 268 C LEU A 20 -1.238 12.203 8.918 1.00 40.03 C ATOM 269 O LEU A 20 -0.751 13.289 8.601 1.00 34.00 O ATOM 270 CB LEU A 20 -2.558 10.303 7.967 1.00 60.22 C ATOM 271 CG LEU A 20 -3.793 9.777 7.235 1.00 71.02 C ATOM 272 CD1 LEU A 20 -3.466 8.492 6.491 1.00 62.32 C ATOM 273 CD2 LEU A 20 -4.937 9.553 8.213 1.00 74.34 C ATOM 0 H LEU A 20 -3.079 12.114 6.374 1.00 2.15 H new ATOM 0 HA LEU A 20 -3.335 11.895 9.185 1.00 32.31 H new ATOM 0 HB2 LEU A 20 -1.690 10.156 7.325 1.00 60.22 H new ATOM 0 HB3 LEU A 20 -2.402 9.695 8.858 1.00 60.22 H new ATOM 0 HG LEU A 20 -4.106 10.525 6.506 1.00 71.02 H new ATOM 0 HD11 LEU A 20 -4.357 8.133 5.976 1.00 62.32 H new ATOM 0 HD12 LEU A 20 -2.678 8.684 5.762 1.00 62.32 H new ATOM 0 HD13 LEU A 20 -3.128 7.737 7.200 1.00 62.32 H new ATOM 0 HD21 LEU A 20 -5.808 9.179 7.675 1.00 74.34 H new ATOM 0 HD22 LEU A 20 -4.635 8.825 8.966 1.00 74.34 H new ATOM 0 HD23 LEU A 20 -5.189 10.495 8.700 1.00 74.34 H new ATOM 285 N CYS A 21 -0.624 11.344 9.724 1.00 32.41 N ATOM 286 CA CYS A 21 0.685 11.633 10.297 1.00 70.23 C ATOM 287 C CYS A 21 1.800 11.230 9.336 1.00 70.20 C ATOM 288 O CYS A 21 1.551 10.967 8.159 1.00 63.35 O ATOM 289 CB CYS A 21 0.855 10.900 11.629 1.00 2.20 C ATOM 290 SG CYS A 21 1.217 11.996 13.039 1.00 72.50 S ATOM 0 H CYS A 21 -1.012 10.441 9.995 1.00 32.41 H new ATOM 0 HA CYS A 21 0.749 12.707 10.470 1.00 70.23 H new ATOM 0 HB2 CYS A 21 -0.055 10.340 11.842 1.00 2.20 H new ATOM 0 HB3 CYS A 21 1.661 10.173 11.531 1.00 2.20 H new HETATM 295 N DBB A 22 3.020 11.184 9.845 1.00 51.25 N HETATM 296 CA DBB A 22 4.175 10.823 9.039 1.00 15.32 C HETATM 297 C DBB A 22 4.286 11.723 7.823 1.00 55.34 C HETATM 298 O DBB A 22 4.689 11.280 6.747 1.00 3.23 O HETATM 299 CB DBB A 22 5.473 10.912 9.868 1.00 43.45 C HETATM 300 CG DBB A 22 5.285 10.119 11.160 1.00 2.04 C HETATM 0 HG3 DBB A 22 4.454 10.539 11.727 1.00 2.04 H new HETATM 0 HG2 DBB A 22 5.070 9.078 10.920 1.00 2.04 H new HETATM 0 HG1 DBB A 22 6.196 10.173 11.756 1.00 2.04 H new HETATM 0 HB2 DBB A 22 5.706 11.952 10.094 1.00 43.45 H new HETATM 0 HA DBB A 22 4.037 9.794 8.707 1.00 15.32 H new ATOM 307 N VAL A 23 3.908 12.987 7.988 1.00 52.01 N ATOM 308 CA VAL A 23 3.948 13.947 6.891 1.00 61.30 C ATOM 309 C VAL A 23 4.700 15.210 7.294 1.00 44.15 C ATOM 310 O VAL A 23 4.637 15.639 8.446 1.00 4.34 O ATOM 311 CB VAL A 23 2.530 14.332 6.430 1.00 71.11 C ATOM 312 CG1 VAL A 23 2.578 15.027 5.078 1.00 62.55 C ATOM 313 CG2 VAL A 23 1.636 13.103 6.375 1.00 35.44 C ATOM 0 H VAL A 23 3.571 13.370 8.871 1.00 52.01 H new ATOM 0 HA VAL A 23 4.471 13.464 6.066 1.00 61.30 H new ATOM 0 HB VAL A 23 2.108 15.028 7.155 1.00 71.11 H new ATOM 0 HG11 VAL A 23 1.567 15.291 4.769 1.00 62.55 H new ATOM 0 HG12 VAL A 23 3.182 15.931 5.155 1.00 62.55 H new ATOM 0 HG13 VAL A 23 3.020 14.357 4.340 1.00 62.55 H new ATOM 0 HG21 VAL A 23 0.638 13.394 6.047 1.00 35.44 H new ATOM 0 HG22 VAL A 23 2.053 12.381 5.673 1.00 35.44 H new ATOM 0 HG23 VAL A 23 1.576 12.652 7.366 1.00 35.44 H new HETATM 323 N DBB A 24 5.407 15.797 6.342 1.00 75.24 N HETATM 324 CA DBB A 24 6.177 17.003 6.590 1.00 3.54 C HETATM 325 C DBB A 24 7.468 16.678 7.319 1.00 71.21 C HETATM 326 O DBB A 24 7.732 15.520 7.645 1.00 14.33 O HETATM 327 CB DBB A 24 6.500 17.733 5.269 1.00 21.25 C HETATM 328 CG DBB A 24 5.408 17.408 4.251 1.00 71.42 C HETATM 0 HG3 DBB A 24 5.377 16.332 4.081 1.00 71.42 H new HETATM 0 HG2 DBB A 24 4.443 17.743 4.633 1.00 71.42 H new HETATM 0 HG1 DBB A 24 5.623 17.917 3.312 1.00 71.42 H new HETATM 0 HB2 DBB A 24 7.474 17.420 4.892 1.00 21.25 H new HETATM 0 HA DBB A 24 5.570 17.658 7.216 1.00 3.54 H new ATOM 335 N LYS A 25 8.284 17.699 7.557 1.00 14.25 N ATOM 336 CA LYS A 25 9.563 17.516 8.232 1.00 20.34 C ATOM 337 C LYS A 25 9.551 16.253 9.088 1.00 15.23 C ATOM 338 O LYS A 25 10.563 15.564 9.207 1.00 33.32 O ATOM 339 CB LYS A 25 9.882 18.732 9.104 1.00 43.40 C ATOM 340 CG LYS A 25 11.090 19.521 8.628 1.00 12.41 C ATOM 341 CD LYS A 25 10.933 21.006 8.912 1.00 22.12 C ATOM 342 CE LYS A 25 12.225 21.612 9.438 1.00 43.11 C ATOM 343 NZ LYS A 25 12.166 23.100 9.473 1.00 30.31 N ATOM 0 H LYS A 25 8.082 18.663 7.292 1.00 14.25 H new ATOM 0 HA LYS A 25 10.335 17.410 7.470 1.00 20.34 H new ATOM 0 HB2 LYS A 25 9.014 19.391 9.126 1.00 43.40 H new ATOM 0 HB3 LYS A 25 10.056 18.399 10.127 1.00 43.40 H new ATOM 0 HG2 LYS A 25 11.987 19.148 9.122 1.00 12.41 H new ATOM 0 HG3 LYS A 25 11.228 19.367 7.558 1.00 12.41 H new ATOM 0 HD2 LYS A 25 10.632 21.522 8.000 1.00 22.12 H new ATOM 0 HD3 LYS A 25 10.136 21.156 9.641 1.00 22.12 H new ATOM 0 HE2 LYS A 25 12.422 21.233 10.441 1.00 43.11 H new ATOM 0 HE3 LYS A 25 13.057 21.296 8.808 1.00 43.11 H new ATOM 0 HZ1 LYS A 25 13.065 23.475 9.837 1.00 30.31 H new ATOM 0 HZ2 LYS A 25 12.003 23.464 8.512 1.00 30.31 H new ATOM 0 HZ3 LYS A 25 11.388 23.402 10.094 1.00 30.31 H new ATOM 357 N GLU A 26 8.398 15.957 9.681 1.00 61.31 N ATOM 358 CA GLU A 26 8.255 14.776 10.525 1.00 44.20 C ATOM 359 C GLU A 26 8.781 13.532 9.814 1.00 10.41 C ATOM 360 O GLU A 26 9.557 12.762 10.379 1.00 23.45 O ATOM 361 CB GLU A 26 6.789 14.574 10.914 1.00 64.25 C ATOM 362 CG GLU A 26 6.029 15.873 11.117 1.00 13.31 C ATOM 363 CD GLU A 26 4.704 15.669 11.825 1.00 34.24 C ATOM 364 OE1 GLU A 26 4.466 14.552 12.330 1.00 23.33 O ATOM 365 OE2 GLU A 26 3.904 16.627 11.875 1.00 60.02 O ATOM 0 H GLU A 26 7.551 16.518 9.593 1.00 61.31 H new ATOM 0 HA GLU A 26 8.844 14.933 11.428 1.00 44.20 H new ATOM 0 HB2 GLU A 26 6.293 13.990 10.138 1.00 64.25 H new ATOM 0 HB3 GLU A 26 6.743 13.989 11.832 1.00 64.25 H new ATOM 0 HG2 GLU A 26 6.644 16.562 11.696 1.00 13.31 H new ATOM 0 HG3 GLU A 26 5.851 16.341 10.149 1.00 13.31 H new ATOM 372 N CYS A 27 8.352 13.343 8.571 1.00 73.10 N ATOM 373 CA CYS A 27 8.777 12.193 7.782 1.00 54.34 C ATOM 374 C CYS A 27 9.407 12.640 6.466 1.00 41.13 C ATOM 375 O CYS A 27 10.072 11.858 5.787 1.00 25.15 O ATOM 376 CB CYS A 27 7.587 11.272 7.503 1.00 25.20 C ATOM 377 SG CYS A 27 6.970 10.390 8.973 1.00 53.24 S ATOM 0 H CYS A 27 7.710 13.972 8.088 1.00 73.10 H new ATOM 0 HA CYS A 27 9.525 11.646 8.356 1.00 54.34 H new ATOM 0 HB2 CYS A 27 6.775 11.863 7.080 1.00 25.20 H new ATOM 0 HB3 CYS A 27 7.876 10.541 6.748 1.00 25.20 H new ATOM 382 N MET A 28 9.193 13.903 6.112 1.00 13.00 N ATOM 383 CA MET A 28 9.741 14.454 4.878 1.00 1.54 C ATOM 384 C MET A 28 10.502 15.748 5.152 1.00 21.22 C ATOM 385 O MET A 28 9.927 16.764 5.541 1.00 14.40 O ATOM 386 CB MET A 28 8.622 14.712 3.868 1.00 72.23 C ATOM 387 CG MET A 28 7.453 13.749 3.998 1.00 54.15 C ATOM 388 SD MET A 28 7.951 12.024 3.829 1.00 50.51 S ATOM 389 CE MET A 28 6.398 11.191 4.147 1.00 21.43 C ATOM 0 H MET A 28 8.644 14.564 6.662 1.00 13.00 H new ATOM 0 HA MET A 28 10.436 13.725 4.461 1.00 1.54 H new ATOM 0 HB2 MET A 28 8.258 15.732 3.994 1.00 72.23 H new ATOM 0 HB3 MET A 28 9.030 14.641 2.860 1.00 72.23 H new ATOM 0 HG2 MET A 28 6.976 13.892 4.968 1.00 54.15 H new ATOM 0 HG3 MET A 28 6.708 13.984 3.238 1.00 54.15 H new ATOM 0 HE1 MET A 28 6.549 10.412 4.894 1.00 21.43 H new ATOM 0 HE2 MET A 28 5.668 11.911 4.517 1.00 21.43 H new ATOM 0 HE3 MET A 28 6.030 10.742 3.224 1.00 21.43 H new ATOM 399 N PRO A 29 11.827 15.711 4.946 1.00 51.15 N ATOM 400 CA PRO A 29 12.695 16.872 5.164 1.00 54.32 C ATOM 401 C PRO A 29 12.465 17.970 4.131 1.00 70.04 C ATOM 402 O PRO A 29 12.912 19.104 4.305 1.00 32.55 O ATOM 403 CB PRO A 29 14.104 16.293 5.024 1.00 25.11 C ATOM 404 CG PRO A 29 13.937 15.093 4.157 1.00 52.33 C ATOM 405 CD PRO A 29 12.580 14.533 4.482 1.00 13.42 C ATOM 0 HA PRO A 29 12.508 17.345 6.128 1.00 54.32 H new ATOM 0 HB2 PRO A 29 14.785 17.015 4.574 1.00 25.11 H new ATOM 0 HB3 PRO A 29 14.520 16.025 5.995 1.00 25.11 H new ATOM 0 HG2 PRO A 29 14.006 15.361 3.103 1.00 52.33 H new ATOM 0 HG3 PRO A 29 14.719 14.359 4.352 1.00 52.33 H new ATOM 0 HD2 PRO A 29 12.114 14.077 3.609 1.00 13.42 H new ATOM 0 HD3 PRO A 29 12.637 13.763 5.252 1.00 13.42 H new ATOM 413 N SER A 30 11.765 17.626 3.054 1.00 3.01 N ATOM 414 CA SER A 30 11.479 18.582 1.991 1.00 62.03 C ATOM 415 C SER A 30 10.330 19.505 2.385 1.00 72.34 C ATOM 416 O SER A 30 9.603 20.010 1.529 1.00 54.11 O ATOM 417 CB SER A 30 11.136 17.847 0.694 1.00 64.34 C ATOM 418 OG SER A 30 11.485 18.623 -0.440 1.00 21.42 O ATOM 0 H SER A 30 11.386 16.693 2.895 1.00 3.01 H new ATOM 0 HA SER A 30 12.371 19.188 1.832 1.00 62.03 H new ATOM 0 HB2 SER A 30 11.663 16.894 0.662 1.00 64.34 H new ATOM 0 HB3 SER A 30 10.070 17.622 0.671 1.00 64.34 H new ATOM 0 HG SER A 30 11.257 18.131 -1.256 1.00 21.42 H new ATOM 424 N CYS A 31 10.172 19.720 3.686 1.00 12.02 N ATOM 425 CA CYS A 31 9.112 20.581 4.196 1.00 35.12 C ATOM 426 C CYS A 31 9.621 22.003 4.410 1.00 42.44 C ATOM 427 O CYS A 31 10.633 22.218 5.075 1.00 25.50 O ATOM 428 CB CYS A 31 8.560 20.023 5.510 1.00 61.34 C ATOM 429 SG CYS A 31 6.798 19.566 5.442 1.00 52.12 S ATOM 0 H CYS A 31 10.765 19.309 4.407 1.00 12.02 H new ATOM 0 HA CYS A 31 8.313 20.607 3.455 1.00 35.12 H new ATOM 0 HB2 CYS A 31 9.141 19.145 5.792 1.00 61.34 H new ATOM 0 HB3 CYS A 31 8.702 20.765 6.296 1.00 61.34 H new ATOM 434 N ASN A 32 8.912 22.972 3.840 1.00 55.02 N ATOM 435 CA ASN A 32 9.292 24.374 3.967 1.00 13.21 C ATOM 436 C ASN A 32 8.422 25.082 5.001 1.00 12.04 C ATOM 437 O ASN A 32 7.314 25.524 4.697 1.00 44.31 O ATOM 438 CB ASN A 32 9.174 25.081 2.615 1.00 15.03 C ATOM 439 CG ASN A 32 10.290 24.698 1.663 1.00 72.20 C ATOM 440 OD1 ASN A 32 11.266 25.432 1.505 1.00 35.33 O ATOM 441 ND2 ASN A 32 10.150 23.543 1.022 1.00 3.13 N ATOM 0 H ASN A 32 8.071 22.812 3.286 1.00 55.02 H new ATOM 0 HA ASN A 32 10.329 24.414 4.301 1.00 13.21 H new ATOM 0 HB2 ASN A 32 8.213 24.835 2.162 1.00 15.03 H new ATOM 0 HB3 ASN A 32 9.187 26.160 2.770 1.00 15.03 H new ATOM 0 HD21 ASN A 32 10.868 23.232 0.368 1.00 3.13 H new ATOM 0 HD22 ASN A 32 9.324 22.967 1.184 1.00 3.13 H new TER 448 ASN A 32