USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 2KT HO1 : A 1 2KT O1 : A 1 2KT C1 :(short bond) USER MOD NoAdj-H: A 3 DBB HB3 : A 3 DBB CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DBB H1 : A 3 DBB N : A 2 ILE C :(H bumps) USER MOD NoAdj-H: A 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 Single : A 12 LYS NZ :NH3+ -135:sc= -0.208 (180deg=-0.832) USER MOD Single : A 16 ASN : amide:sc= -1.53! K(o=-1.5!,f=-0.78) USER MOD Single : A 17 ASN : amide:sc= -2.91 X(o=-2.9,f=-2.8) 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 -137:sc= 0 (180deg=-0.00732) 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 -1.205 0.941 20.548 1.00 25.15 C HETATM 2 C3 2KT A 1 -0.989 1.825 19.635 1.00 64.22 C HETATM 3 C2 2KT A 1 0.208 2.255 19.598 1.00 65.35 C HETATM 4 O3 2KT A 1 1.116 1.586 19.098 1.00 64.33 O HETATM 5 C1 2KT A 1 0.505 3.457 20.108 1.00 14.22 C HETATM 6 O1 2KT A 1 -0.403 4.099 20.638 1.00 74.24 O HETATM 0 H43 2KT A 1 -0.561 0.078 20.379 1.00 25.15 H new HETATM 0 H42 2KT A 1 -0.989 1.369 21.527 1.00 25.15 H new HETATM 0 H41 2KT A 1 -2.248 0.628 20.511 1.00 25.15 H new HETATM 0 H32 2KT A 1 -1.240 1.397 18.664 1.00 64.22 H new HETATM 0 H31 2KT A 1 -1.661 2.668 19.795 1.00 64.22 H new ATOM 12 N ILE A 2 1.753 3.905 20.023 1.00 71.41 N ATOM 13 CA ILE A 2 2.136 5.205 20.558 1.00 51.33 C ATOM 14 C ILE A 2 1.639 6.336 19.663 1.00 63.44 C ATOM 15 O ILE A 2 1.870 6.327 18.453 1.00 42.44 O ATOM 16 CB ILE A 2 3.664 5.322 20.713 1.00 14.34 C ATOM 17 CG1 ILE A 2 4.249 4.003 21.223 1.00 52.54 C ATOM 18 CG2 ILE A 2 4.014 6.463 21.657 1.00 20.02 C ATOM 19 CD1 ILE A 2 4.654 3.055 20.116 1.00 0.10 C ATOM 0 HA ILE A 2 1.672 5.291 21.540 1.00 51.33 H new ATOM 0 HB ILE A 2 4.099 5.537 19.737 1.00 14.34 H new ATOM 0 HG12 ILE A 2 5.119 4.217 21.844 1.00 52.54 H new ATOM 0 HG13 ILE A 2 3.515 3.511 21.861 1.00 52.54 H new ATOM 0 HG21 ILE A 2 5.097 6.533 21.757 1.00 20.02 H new ATOM 0 HG22 ILE A 2 3.625 7.399 21.256 1.00 20.02 H new ATOM 0 HG23 ILE A 2 3.571 6.275 22.635 1.00 20.02 H new ATOM 0 HD11 ILE A 2 5.060 2.141 20.550 1.00 0.10 H new ATOM 0 HD12 ILE A 2 3.782 2.812 19.508 1.00 0.10 H new ATOM 0 HD13 ILE A 2 5.412 3.528 19.491 1.00 0.10 H new HETATM 31 N DBB A 3 0.962 7.300 20.263 1.00 45.54 N HETATM 32 CA DBB A 3 0.427 8.434 19.528 1.00 53.02 C HETATM 33 C DBB A 3 -1.000 8.727 19.954 1.00 3.01 C HETATM 34 O DBB A 3 -1.357 9.879 20.207 1.00 63.51 O HETATM 35 CB DBB A 3 1.298 9.690 19.741 1.00 34.21 C HETATM 36 CG DBB A 3 2.745 9.347 19.390 1.00 4.42 C HETATM 0 HG3 DBB A 3 3.094 8.540 20.035 1.00 4.42 H new HETATM 0 HG2 DBB A 3 2.801 9.030 18.349 1.00 4.42 H new HETATM 0 HG1 DBB A 3 3.373 10.226 19.536 1.00 4.42 H new HETATM 0 HB2 DBB A 3 1.230 10.027 20.775 1.00 34.21 H new HETATM 0 HA DBB A 3 0.436 8.174 18.469 1.00 53.02 H new HETATM 0 H DBB A 3 0.385 6.823 20.956 1.00 45.54 H new ATOM 43 N LEU A 4 -1.822 7.685 20.015 1.00 1.54 N ATOM 44 CA LEU A 4 -3.223 7.838 20.392 1.00 71.11 C ATOM 45 C LEU A 4 -3.403 9.004 21.358 1.00 14.04 C ATOM 46 O LEU A 4 -2.687 9.092 22.361 1.00 60.32 O ATOM 47 CB LEU A 4 -3.744 6.548 21.028 1.00 22.02 C ATOM 48 CG LEU A 4 -4.321 5.510 20.065 1.00 24.21 C ATOM 49 CD1 LEU A 4 -3.215 4.625 19.509 1.00 54.51 C ATOM 50 CD2 LEU A 4 -5.381 4.668 20.761 1.00 44.05 C ATOM 0 H LEU A 4 -1.543 6.726 19.808 1.00 1.54 H new ATOM 0 HA LEU A 4 -3.796 8.048 19.489 1.00 71.11 H new ATOM 0 HB2 LEU A 4 -2.928 6.085 21.583 1.00 22.02 H new ATOM 0 HB3 LEU A 4 -4.515 6.810 21.753 1.00 22.02 H new ATOM 0 HG LEU A 4 -4.791 6.035 19.233 1.00 24.21 H new ATOM 0 HD11 LEU A 4 -3.644 3.892 18.826 1.00 54.51 H new ATOM 0 HD12 LEU A 4 -2.491 5.240 18.974 1.00 54.51 H new ATOM 0 HD13 LEU A 4 -2.716 4.108 20.329 1.00 54.51 H new ATOM 0 HD21 LEU A 4 -5.781 3.935 20.061 1.00 44.05 H new ATOM 0 HD22 LEU A 4 -4.935 4.152 21.612 1.00 44.05 H new ATOM 0 HD23 LEU A 4 -6.187 5.313 21.110 1.00 44.05 H new HETATM 62 N DHA A 5 -4.356 9.881 21.050 1.00 43.25 N HETATM 63 CA DHA A 5 -4.609 10.966 21.849 1.00 65.13 C HETATM 64 CB DHA A 5 -4.860 10.793 23.152 1.00 40.43 C HETATM 65 C DHA A 5 -4.638 12.263 21.291 1.00 75.15 C HETATM 66 O DHA A 5 -5.591 12.640 20.600 1.00 72.31 O HETATM 0 HB2 DHA A 5 -5.061 11.655 23.787 1.00 40.43 H new HETATM 0 HB1 DHA A 5 -4.863 9.790 23.578 1.00 40.43 H new HETATM 70 N DBU A 6 -3.547 12.994 21.485 1.00 61.41 N HETATM 71 CA DBU A 6 -3.462 14.236 20.931 1.00 13.31 C HETATM 72 CB DBU A 6 -4.403 15.160 21.184 1.00 2.11 C HETATM 73 CG DBU A 6 -5.548 14.805 22.087 1.00 41.21 C HETATM 74 C DBU A 6 -2.295 14.568 20.019 1.00 42.14 C HETATM 75 O DBU A 6 -2.224 15.652 19.439 1.00 53.11 O HETATM 0 HG3 DBU A 6 -6.098 13.964 21.664 1.00 41.21 H new HETATM 0 HG2 DBU A 6 -5.165 14.530 23.070 1.00 41.21 H new HETATM 0 HG1 DBU A 6 -6.214 15.662 22.184 1.00 41.21 H new HETATM 0 HB DBU A 6 -4.336 16.153 20.740 1.00 2.11 H new ATOM 81 N CYS A 7 -1.356 13.633 19.920 1.00 42.04 N ATOM 82 CA CYS A 7 -0.162 13.831 19.107 1.00 61.43 C ATOM 83 C CYS A 7 -0.481 13.667 17.623 1.00 25.34 C ATOM 84 O CYS A 7 0.417 13.666 16.782 1.00 41.45 O ATOM 85 CB CYS A 7 0.930 12.841 19.517 1.00 32.45 C ATOM 86 SG CYS A 7 0.712 11.167 18.833 1.00 75.31 S ATOM 0 H CYS A 7 -1.399 12.730 20.393 1.00 42.04 H new ATOM 0 HA CYS A 7 0.196 14.847 19.274 1.00 61.43 H new ATOM 0 HB2 CYS A 7 1.897 13.230 19.196 1.00 32.45 H new ATOM 0 HB3 CYS A 7 0.957 12.777 20.605 1.00 32.45 H new ATOM 91 N ALA A 8 -1.765 13.528 17.312 1.00 60.24 N ATOM 92 CA ALA A 8 -2.203 13.365 15.931 1.00 43.52 C ATOM 93 C ALA A 8 -3.435 14.216 15.642 1.00 70.10 C ATOM 94 O ALA A 8 -3.980 14.181 14.538 1.00 30.33 O ATOM 95 CB ALA A 8 -2.489 11.900 15.637 1.00 53.42 C ATOM 0 H ALA A 8 -2.520 13.525 17.997 1.00 60.24 H new ATOM 0 HA ALA A 8 -1.399 13.704 15.278 1.00 43.52 H new ATOM 0 HB1 ALA A 8 -2.815 11.793 14.602 1.00 53.42 H new ATOM 0 HB2 ALA A 8 -1.584 11.314 15.794 1.00 53.42 H new ATOM 0 HB3 ALA A 8 -3.274 11.542 16.303 1.00 53.42 H new ATOM 101 N ILE A 9 -3.869 14.978 16.640 1.00 53.00 N ATOM 102 CA ILE A 9 -5.037 15.837 16.492 1.00 53.42 C ATOM 103 C ILE A 9 -4.629 17.263 16.135 1.00 74.43 C ATOM 104 O ILE A 9 -5.181 17.866 15.213 1.00 31.41 O ATOM 105 CB ILE A 9 -5.883 15.865 17.779 1.00 70.43 C ATOM 106 CG1 ILE A 9 -6.182 14.440 18.249 1.00 72.44 C ATOM 107 CG2 ILE A 9 -7.175 16.634 17.547 1.00 1.12 C ATOM 108 CD1 ILE A 9 -7.532 13.926 17.800 1.00 55.31 C ATOM 0 H ILE A 9 -3.429 15.018 17.560 1.00 53.00 H new ATOM 0 HA ILE A 9 -5.635 15.419 15.683 1.00 53.42 H new ATOM 0 HB ILE A 9 -5.316 16.373 18.559 1.00 70.43 H new ATOM 0 HG12 ILE A 9 -5.406 13.772 17.875 1.00 72.44 H new ATOM 0 HG13 ILE A 9 -6.134 14.407 19.337 1.00 72.44 H new ATOM 0 HG21 ILE A 9 -7.762 16.645 18.465 1.00 1.12 H new ATOM 0 HG22 ILE A 9 -6.942 17.657 17.253 1.00 1.12 H new ATOM 0 HG23 ILE A 9 -7.749 16.151 16.756 1.00 1.12 H new ATOM 0 HD11 ILE A 9 -7.676 12.911 18.169 1.00 55.31 H new ATOM 0 HD12 ILE A 9 -8.317 14.571 18.196 1.00 55.31 H new ATOM 0 HD13 ILE A 9 -7.577 13.926 16.711 1.00 55.31 H new ATOM 120 N LEU A 10 -3.659 17.796 16.868 1.00 21.35 N ATOM 121 CA LEU A 10 -3.174 19.151 16.628 1.00 33.44 C ATOM 122 C LEU A 10 -1.928 19.135 15.749 1.00 2.44 C ATOM 123 O LEU A 10 -1.131 20.075 15.761 1.00 64.11 O ATOM 124 CB LEU A 10 -2.868 19.846 17.956 1.00 41.53 C ATOM 125 CG LEU A 10 -2.962 21.373 17.951 1.00 64.32 C ATOM 126 CD1 LEU A 10 -4.391 21.821 18.214 1.00 21.50 C ATOM 127 CD2 LEU A 10 -2.015 21.968 18.983 1.00 54.50 C ATOM 0 H LEU A 10 -3.192 17.311 17.634 1.00 21.35 H new ATOM 0 HA LEU A 10 -3.956 19.704 16.107 1.00 33.44 H new ATOM 0 HB2 LEU A 10 -3.554 19.462 18.711 1.00 41.53 H new ATOM 0 HB3 LEU A 10 -1.862 19.565 18.267 1.00 41.53 H new ATOM 0 HG LEU A 10 -2.667 21.733 16.966 1.00 64.32 H new ATOM 0 HD11 LEU A 10 -4.438 22.910 18.207 1.00 21.50 H new ATOM 0 HD12 LEU A 10 -5.045 21.424 17.438 1.00 21.50 H new ATOM 0 HD13 LEU A 10 -4.715 21.450 19.186 1.00 21.50 H new ATOM 0 HD21 LEU A 10 -2.095 23.055 18.966 1.00 54.50 H new ATOM 0 HD22 LEU A 10 -2.280 21.600 19.974 1.00 54.50 H new ATOM 0 HD23 LEU A 10 -0.991 21.676 18.749 1.00 54.50 H new HETATM 139 N DAL A 11 -1.764 18.067 14.987 1.00 12.31 N HETATM 140 CA DAL A 11 -0.615 17.929 14.107 1.00 75.11 C HETATM 141 CB DAL A 11 0.675 18.057 14.910 1.00 62.12 C HETATM 142 C DAL A 11 -0.639 18.980 12.998 1.00 74.44 C HETATM 143 O DAL A 11 -1.381 19.960 13.066 1.00 1.12 O HETATM 0 HB3 DAL A 11 0.708 19.034 15.392 1.00 62.12 H new HETATM 0 HA DAL A 11 -0.660 16.943 13.645 1.00 75.11 H new ATOM 148 N LYS A 12 0.183 18.766 11.976 1.00 5.34 N ATOM 149 CA LYS A 12 0.264 19.691 10.852 1.00 50.10 C ATOM 150 C LYS A 12 -0.799 19.370 9.806 1.00 22.31 C ATOM 151 O LYS A 12 -0.762 18.330 9.148 1.00 30.31 O ATOM 152 CB LYS A 12 1.655 19.633 10.216 1.00 53.11 C ATOM 153 CG LYS A 12 1.883 18.397 9.364 1.00 74.24 C ATOM 154 CD LYS A 12 3.352 18.221 9.018 1.00 72.20 C ATOM 155 CE LYS A 12 3.765 19.121 7.864 1.00 54.50 C ATOM 156 NZ LYS A 12 2.966 18.852 6.637 1.00 74.24 N ATOM 0 H LYS A 12 0.803 17.959 11.903 1.00 5.34 H new ATOM 0 HA LYS A 12 0.086 20.698 11.229 1.00 50.10 H new ATOM 0 HB2 LYS A 12 1.801 20.520 9.600 1.00 53.11 H new ATOM 0 HB3 LYS A 12 2.407 19.665 11.004 1.00 53.11 H new ATOM 0 HG2 LYS A 12 1.526 17.516 9.897 1.00 74.24 H new ATOM 0 HG3 LYS A 12 1.299 18.473 8.447 1.00 74.24 H new ATOM 0 HD2 LYS A 12 3.962 18.446 9.893 1.00 72.20 H new ATOM 0 HD3 LYS A 12 3.543 17.180 8.755 1.00 72.20 H new ATOM 0 HE2 LYS A 12 3.643 20.164 8.155 1.00 54.50 H new ATOM 0 HE3 LYS A 12 4.823 18.972 7.648 1.00 54.50 H new ATOM 0 HZ1 LYS A 12 3.599 18.810 5.813 1.00 74.24 H new ATOM 0 HZ2 LYS A 12 2.469 17.944 6.738 1.00 74.24 H new ATOM 0 HZ3 LYS A 12 2.271 19.614 6.501 1.00 74.24 H new ATOM 170 N PRO A 13 -1.768 20.283 9.646 1.00 33.33 N ATOM 171 CA PRO A 13 -2.858 20.119 8.680 1.00 53.11 C ATOM 172 C PRO A 13 -2.377 20.235 7.238 1.00 64.23 C ATOM 173 O PRO A 13 -1.422 20.958 6.947 1.00 35.41 O ATOM 174 CB PRO A 13 -3.809 21.269 9.020 1.00 54.21 C ATOM 175 CG PRO A 13 -2.944 22.301 9.657 1.00 62.03 C ATOM 176 CD PRO A 13 -1.875 21.545 10.396 1.00 3.44 C ATOM 0 HA PRO A 13 -3.318 19.133 8.748 1.00 53.11 H new ATOM 0 HB2 PRO A 13 -4.296 21.658 8.125 1.00 54.21 H new ATOM 0 HB3 PRO A 13 -4.599 20.942 9.696 1.00 54.21 H new ATOM 0 HG2 PRO A 13 -2.508 22.962 8.908 1.00 62.03 H new ATOM 0 HG3 PRO A 13 -3.520 22.928 10.338 1.00 62.03 H new ATOM 0 HD2 PRO A 13 -0.931 22.089 10.404 1.00 3.44 H new ATOM 0 HD3 PRO A 13 -2.151 21.372 11.436 1.00 3.44 H new ATOM 184 N LEU A 14 -3.042 19.519 6.338 1.00 41.44 N ATOM 185 CA LEU A 14 -2.682 19.542 4.924 1.00 2.31 C ATOM 186 C LEU A 14 -3.914 19.353 4.045 1.00 0.51 C ATOM 187 O LEU A 14 -5.045 19.503 4.504 1.00 35.33 O ATOM 188 CB LEU A 14 -1.653 18.451 4.622 1.00 75.12 C ATOM 189 CG LEU A 14 -0.689 18.738 3.470 1.00 20.24 C ATOM 190 CD1 LEU A 14 0.694 19.077 4.005 1.00 52.35 C ATOM 191 CD2 LEU A 14 -0.620 17.548 2.524 1.00 42.53 C ATOM 0 H LEU A 14 -3.833 18.915 6.562 1.00 41.44 H new ATOM 0 HA LEU A 14 -2.246 20.516 4.701 1.00 2.31 H new ATOM 0 HB2 LEU A 14 -1.067 18.272 5.524 1.00 75.12 H new ATOM 0 HB3 LEU A 14 -2.187 17.527 4.401 1.00 75.12 H new ATOM 0 HG LEU A 14 -1.062 19.598 2.914 1.00 20.24 H new ATOM 0 HD11 LEU A 14 1.367 19.278 3.172 1.00 52.35 H new ATOM 0 HD12 LEU A 14 0.631 19.959 4.642 1.00 52.35 H new ATOM 0 HD13 LEU A 14 1.076 18.237 4.585 1.00 52.35 H new ATOM 0 HD21 LEU A 14 0.070 17.770 1.710 1.00 42.53 H new ATOM 0 HD22 LEU A 14 -0.270 16.671 3.068 1.00 42.53 H new ATOM 0 HD23 LEU A 14 -1.611 17.350 2.115 1.00 42.53 H new ATOM 203 N GLY A 15 -3.686 19.022 2.778 1.00 44.02 N ATOM 204 CA GLY A 15 -4.787 18.816 1.855 1.00 24.10 C ATOM 205 C GLY A 15 -5.305 17.392 1.880 1.00 33.12 C ATOM 206 O GLY A 15 -6.374 17.104 1.343 1.00 11.13 O ATOM 0 H GLY A 15 -2.758 18.893 2.374 1.00 44.02 H new ATOM 0 HA2 GLY A 15 -5.599 19.499 2.104 1.00 24.10 H new ATOM 0 HA3 GLY A 15 -4.461 19.063 0.845 1.00 24.10 H new ATOM 210 N ASN A 16 -4.545 16.498 2.504 1.00 34.25 N ATOM 211 CA ASN A 16 -4.934 15.095 2.595 1.00 23.04 C ATOM 212 C ASN A 16 -4.352 14.450 3.850 1.00 60.35 C ATOM 213 O ASN A 16 -4.250 13.227 3.940 1.00 13.15 O ATOM 214 CB ASN A 16 -4.467 14.334 1.353 1.00 20.51 C ATOM 215 CG ASN A 16 -3.130 13.648 1.563 1.00 15.41 C ATOM 216 OD1 ASN A 16 -2.077 14.280 1.483 1.00 50.43 O ATOM 217 ND2 ASN A 16 -3.168 12.349 1.834 1.00 71.24 N ATOM 0 H ASN A 16 -3.657 16.720 2.954 1.00 34.25 H new ATOM 0 HA ASN A 16 -6.021 15.047 2.654 1.00 23.04 H new ATOM 0 HB2 ASN A 16 -5.216 13.589 1.084 1.00 20.51 H new ATOM 0 HB3 ASN A 16 -4.389 15.026 0.514 1.00 20.51 H new ATOM 0 HD21 ASN A 16 -2.301 11.834 1.986 1.00 71.24 H new ATOM 0 HD22 ASN A 16 -4.065 11.866 1.891 1.00 71.24 H new ATOM 224 N ASN A 17 -3.972 15.281 4.814 1.00 12.14 N ATOM 225 CA ASN A 17 -3.401 14.792 6.064 1.00 64.12 C ATOM 226 C ASN A 17 -4.336 13.790 6.734 1.00 25.31 C ATOM 227 O ASN A 17 -5.267 13.281 6.112 1.00 51.53 O ATOM 228 CB ASN A 17 -3.121 15.959 7.013 1.00 52.24 C ATOM 229 CG ASN A 17 -1.960 15.680 7.947 1.00 64.14 C ATOM 230 OD1 ASN A 17 -0.964 15.072 7.553 1.00 52.05 O ATOM 231 ND2 ASN A 17 -2.082 16.124 9.192 1.00 32.31 N ATOM 0 H ASN A 17 -4.049 16.296 4.754 1.00 12.14 H new ATOM 0 HA ASN A 17 -2.463 14.288 5.833 1.00 64.12 H new ATOM 0 HB2 ASN A 17 -2.907 16.855 6.430 1.00 52.24 H new ATOM 0 HB3 ASN A 17 -4.015 16.168 7.601 1.00 52.24 H new ATOM 0 HD21 ASN A 17 -1.332 15.966 9.866 1.00 32.31 H new ATOM 0 HD22 ASN A 17 -2.925 16.623 9.475 1.00 32.31 H new ATOM 238 N GLY A 18 -4.080 13.511 8.009 1.00 63.43 N ATOM 239 CA GLY A 18 -4.907 12.571 8.743 1.00 42.11 C ATOM 240 C GLY A 18 -4.087 11.543 9.497 1.00 0.22 C ATOM 241 O GLY A 18 -4.630 10.573 10.027 1.00 43.05 O ATOM 0 H GLY A 18 -3.315 13.919 8.546 1.00 63.43 H new ATOM 0 HA2 GLY A 18 -5.535 13.117 9.447 1.00 42.11 H new ATOM 0 HA3 GLY A 18 -5.575 12.061 8.049 1.00 42.11 H new ATOM 245 N TYR A 19 -2.776 11.754 9.546 1.00 54.24 N ATOM 246 CA TYR A 19 -1.879 10.836 10.237 1.00 35.11 C ATOM 247 C TYR A 19 -1.290 11.486 11.485 1.00 41.31 C ATOM 248 O TYR A 19 -1.702 12.576 11.885 1.00 30.25 O ATOM 249 CB TYR A 19 -0.755 10.388 9.302 1.00 22.53 C ATOM 250 CG TYR A 19 -0.237 8.999 9.601 1.00 63.21 C ATOM 251 CD1 TYR A 19 -1.074 7.892 9.526 1.00 43.44 C ATOM 252 CD2 TYR A 19 1.090 8.793 9.957 1.00 5.14 C ATOM 253 CE1 TYR A 19 -0.605 6.622 9.798 1.00 4.14 C ATOM 254 CE2 TYR A 19 1.569 7.526 10.230 1.00 14.04 C ATOM 255 CZ TYR A 19 0.717 6.444 10.150 1.00 21.11 C ATOM 256 OH TYR A 19 1.189 5.180 10.421 1.00 34.11 O ATOM 0 H TYR A 19 -2.311 12.553 9.115 1.00 54.24 H new ATOM 0 HA TYR A 19 -2.457 9.964 10.543 1.00 35.11 H new ATOM 0 HB2 TYR A 19 -1.115 10.419 8.274 1.00 22.53 H new ATOM 0 HB3 TYR A 19 0.070 11.097 9.373 1.00 22.53 H new ATOM 0 HD1 TYR A 19 -2.109 8.027 9.250 1.00 43.44 H new ATOM 0 HD2 TYR A 19 1.759 9.638 10.022 1.00 5.14 H new ATOM 0 HE1 TYR A 19 -1.269 5.773 9.736 1.00 4.14 H new ATOM 0 HE2 TYR A 19 2.604 7.384 10.504 1.00 14.04 H new ATOM 0 HH TYR A 19 2.140 5.228 10.652 1.00 34.11 H new ATOM 266 N LEU A 20 -0.322 10.811 12.095 1.00 74.20 N ATOM 267 CA LEU A 20 0.326 11.322 13.298 1.00 64.44 C ATOM 268 C LEU A 20 1.275 12.468 12.960 1.00 74.42 C ATOM 269 O LEU A 20 1.623 12.677 11.798 1.00 51.55 O ATOM 270 CB LEU A 20 1.093 10.201 14.002 1.00 11.14 C ATOM 271 CG LEU A 20 0.251 9.231 14.832 1.00 23.02 C ATOM 272 CD1 LEU A 20 0.143 9.714 16.270 1.00 35.02 C ATOM 273 CD2 LEU A 20 -1.131 9.064 14.218 1.00 62.12 C ATOM 0 H LEU A 20 0.031 9.909 11.777 1.00 74.20 H new ATOM 0 HA LEU A 20 -0.448 11.700 13.966 1.00 64.44 H new ATOM 0 HB2 LEU A 20 1.633 9.628 13.248 1.00 11.14 H new ATOM 0 HB3 LEU A 20 1.840 10.653 14.655 1.00 11.14 H new ATOM 0 HG LEU A 20 0.746 8.260 14.833 1.00 23.02 H new ATOM 0 HD11 LEU A 20 -0.460 9.011 16.846 1.00 35.02 H new ATOM 0 HD12 LEU A 20 1.139 9.781 16.707 1.00 35.02 H new ATOM 0 HD13 LEU A 20 -0.328 10.697 16.289 1.00 35.02 H new ATOM 0 HD21 LEU A 20 -1.716 8.370 14.822 1.00 62.12 H new ATOM 0 HD22 LEU A 20 -1.634 10.030 14.186 1.00 62.12 H new ATOM 0 HD23 LEU A 20 -1.034 8.671 13.206 1.00 62.12 H new ATOM 285 N CYS A 21 1.691 13.206 13.984 1.00 72.45 N ATOM 286 CA CYS A 21 2.600 14.329 13.797 1.00 45.42 C ATOM 287 C CYS A 21 4.052 13.859 13.791 1.00 2.11 C ATOM 288 O CYS A 21 4.326 12.666 13.656 1.00 23.21 O ATOM 289 CB CYS A 21 2.394 15.369 14.901 1.00 72.44 C ATOM 290 SG CYS A 21 2.015 17.041 14.286 1.00 74.13 S ATOM 0 H CYS A 21 1.412 13.046 14.952 1.00 72.45 H new ATOM 0 HA CYS A 21 2.380 14.785 12.832 1.00 45.42 H new ATOM 0 HB2 CYS A 21 1.582 15.039 15.549 1.00 72.44 H new ATOM 0 HB3 CYS A 21 3.294 15.415 15.515 1.00 72.44 H new HETATM 295 N DBB A 22 4.970 14.799 13.938 1.00 45.41 N HETATM 296 CA DBB A 22 6.391 14.492 13.943 1.00 73.53 C HETATM 297 C DBB A 22 6.882 14.193 12.539 1.00 62.24 C HETATM 298 O DBB A 22 7.751 13.342 12.344 1.00 54.20 O HETATM 299 CB DBB A 22 7.205 15.659 14.537 1.00 4.42 C HETATM 300 CG DBB A 22 6.605 16.036 15.891 1.00 13.33 C HETATM 0 HG3 DBB A 22 5.567 16.340 15.757 1.00 13.33 H new HETATM 0 HG2 DBB A 22 6.648 15.177 16.560 1.00 13.33 H new HETATM 0 HG1 DBB A 22 7.171 16.861 16.323 1.00 13.33 H new HETATM 0 HB2 DBB A 22 7.185 16.515 13.863 1.00 4.42 H new HETATM 0 HA DBB A 22 6.535 13.609 14.566 1.00 73.53 H new ATOM 307 N VAL A 23 6.311 14.881 11.555 1.00 11.23 N ATOM 308 CA VAL A 23 6.681 14.672 10.161 1.00 42.54 C ATOM 309 C VAL A 23 7.025 15.993 9.480 1.00 60.52 C ATOM 310 O VAL A 23 6.429 17.028 9.779 1.00 4.41 O ATOM 311 CB VAL A 23 5.549 13.983 9.377 1.00 60.35 C ATOM 312 CG1 VAL A 23 6.068 13.443 8.053 1.00 62.43 C ATOM 313 CG2 VAL A 23 4.926 12.871 10.208 1.00 42.32 C ATOM 0 H VAL A 23 5.590 15.588 11.698 1.00 11.23 H new ATOM 0 HA VAL A 23 7.559 14.026 10.160 1.00 42.54 H new ATOM 0 HB VAL A 23 4.777 14.722 9.163 1.00 60.35 H new ATOM 0 HG11 VAL A 23 5.254 12.960 7.513 1.00 62.43 H new ATOM 0 HG12 VAL A 23 6.463 14.264 7.455 1.00 62.43 H new ATOM 0 HG13 VAL A 23 6.860 12.718 8.241 1.00 62.43 H new ATOM 0 HG21 VAL A 23 4.128 12.395 9.639 1.00 42.32 H new ATOM 0 HG22 VAL A 23 5.687 12.131 10.454 1.00 42.32 H new ATOM 0 HG23 VAL A 23 4.516 13.290 11.127 1.00 42.32 H new HETATM 323 N DBB A 24 7.983 15.947 8.569 1.00 53.01 N HETATM 324 CA DBB A 24 8.415 17.133 7.849 1.00 11.44 C HETATM 325 C DBB A 24 9.312 17.994 8.719 1.00 12.32 C HETATM 326 O DBB A 24 9.562 17.670 9.880 1.00 23.41 O HETATM 327 CB DBB A 24 9.164 16.750 6.556 1.00 52.43 C HETATM 328 CG DBB A 24 8.652 15.392 6.077 1.00 13.10 C HETATM 0 HG3 DBB A 24 8.835 14.642 6.847 1.00 13.10 H new HETATM 0 HG2 DBB A 24 7.582 15.456 5.880 1.00 13.10 H new HETATM 0 HG1 DBB A 24 9.173 15.108 5.163 1.00 13.10 H new HETATM 0 HB2 DBB A 24 10.237 16.706 6.740 1.00 52.43 H new HETATM 0 HA DBB A 24 7.523 17.702 7.585 1.00 11.44 H new ATOM 335 N LYS A 25 9.812 19.086 8.150 1.00 24.15 N ATOM 336 CA LYS A 25 10.703 19.986 8.873 1.00 23.12 C ATOM 337 C LYS A 25 10.499 19.860 10.380 1.00 70.15 C ATOM 338 O LYS A 25 11.449 19.964 11.154 1.00 24.21 O ATOM 339 CB LYS A 25 10.466 21.433 8.435 1.00 75.32 C ATOM 340 CG LYS A 25 11.644 22.047 7.700 1.00 43.02 C ATOM 341 CD LYS A 25 11.186 23.004 6.612 1.00 11.45 C ATOM 342 CE LYS A 25 11.478 24.450 6.983 1.00 3.24 C ATOM 343 NZ LYS A 25 10.525 24.964 8.006 1.00 42.25 N ATOM 0 H LYS A 25 9.615 19.369 7.190 1.00 24.15 H new ATOM 0 HA LYS A 25 11.730 19.705 8.638 1.00 23.12 H new ATOM 0 HB2 LYS A 25 9.588 21.469 7.791 1.00 75.32 H new ATOM 0 HB3 LYS A 25 10.242 22.038 9.314 1.00 75.32 H new ATOM 0 HG2 LYS A 25 12.279 22.578 8.409 1.00 43.02 H new ATOM 0 HG3 LYS A 25 12.251 21.256 7.258 1.00 43.02 H new ATOM 0 HD2 LYS A 25 11.687 22.759 5.676 1.00 11.45 H new ATOM 0 HD3 LYS A 25 10.116 22.879 6.443 1.00 11.45 H new ATOM 0 HE2 LYS A 25 12.496 24.529 7.364 1.00 3.24 H new ATOM 0 HE3 LYS A 25 11.422 25.072 6.090 1.00 3.24 H new ATOM 0 HZ1 LYS A 25 10.758 25.952 8.232 1.00 42.25 H new ATOM 0 HZ2 LYS A 25 9.555 24.913 7.634 1.00 42.25 H new ATOM 0 HZ3 LYS A 25 10.596 24.386 8.868 1.00 42.25 H new ATOM 357 N GLU A 26 9.254 19.634 10.787 1.00 53.34 N ATOM 358 CA GLU A 26 8.927 19.494 12.201 1.00 73.43 C ATOM 359 C GLU A 26 9.858 18.492 12.877 1.00 20.14 C ATOM 360 O GLU A 26 10.421 18.768 13.937 1.00 0.12 O ATOM 361 CB GLU A 26 7.472 19.049 12.369 1.00 64.32 C ATOM 362 CG GLU A 26 6.534 19.627 11.323 1.00 1.42 C ATOM 363 CD GLU A 26 5.074 19.471 11.700 1.00 55.42 C ATOM 364 OE1 GLU A 26 4.651 18.328 11.973 1.00 10.45 O ATOM 365 OE2 GLU A 26 4.353 20.491 11.721 1.00 44.24 O ATOM 0 H GLU A 26 8.456 19.544 10.158 1.00 53.34 H new ATOM 0 HA GLU A 26 9.059 20.466 12.677 1.00 73.43 H new ATOM 0 HB2 GLU A 26 7.426 17.961 12.324 1.00 64.32 H new ATOM 0 HB3 GLU A 26 7.123 19.342 13.359 1.00 64.32 H new ATOM 0 HG2 GLU A 26 6.759 20.684 11.184 1.00 1.42 H new ATOM 0 HG3 GLU A 26 6.713 19.134 10.367 1.00 1.42 H new ATOM 372 N CYS A 27 10.015 17.327 12.258 1.00 61.02 N ATOM 373 CA CYS A 27 10.876 16.283 12.799 1.00 63.52 C ATOM 374 C CYS A 27 11.938 15.872 11.782 1.00 75.30 C ATOM 375 O CYS A 27 12.921 15.217 12.126 1.00 1.34 O ATOM 376 CB CYS A 27 10.044 15.065 13.204 1.00 74.44 C ATOM 377 SG CYS A 27 8.991 15.336 14.665 1.00 1.15 S ATOM 0 H CYS A 27 9.557 17.082 11.380 1.00 61.02 H new ATOM 0 HA CYS A 27 11.377 16.682 13.681 1.00 63.52 H new ATOM 0 HB2 CYS A 27 9.413 14.774 12.364 1.00 74.44 H new ATOM 0 HB3 CYS A 27 10.715 14.230 13.403 1.00 74.44 H new ATOM 382 N MET A 28 11.730 16.261 10.528 1.00 10.14 N ATOM 383 CA MET A 28 12.669 15.935 9.462 1.00 64.32 C ATOM 384 C MET A 28 13.068 17.186 8.687 1.00 43.43 C ATOM 385 O MET A 28 12.255 17.807 8.002 1.00 61.15 O ATOM 386 CB MET A 28 12.056 14.905 8.510 1.00 2.43 C ATOM 387 CG MET A 28 13.045 13.855 8.032 1.00 23.23 C ATOM 388 SD MET A 28 13.537 12.717 9.342 1.00 43.12 S ATOM 389 CE MET A 28 12.129 11.611 9.376 1.00 70.11 C ATOM 0 H MET A 28 10.920 16.802 10.226 1.00 10.14 H new ATOM 0 HA MET A 28 13.564 15.511 9.918 1.00 64.32 H new ATOM 0 HB2 MET A 28 11.225 14.408 9.011 1.00 2.43 H new ATOM 0 HB3 MET A 28 11.642 15.423 7.645 1.00 2.43 H new ATOM 0 HG2 MET A 28 12.601 13.290 7.213 1.00 23.23 H new ATOM 0 HG3 MET A 28 13.931 14.350 7.634 1.00 23.23 H new ATOM 0 HE1 MET A 28 11.854 11.404 10.410 1.00 70.11 H new ATOM 0 HE2 MET A 28 11.288 12.077 8.863 1.00 70.11 H new ATOM 0 HE3 MET A 28 12.387 10.678 8.876 1.00 70.11 H new ATOM 399 N PRO A 29 14.350 17.568 8.796 1.00 15.22 N ATOM 400 CA PRO A 29 14.885 18.749 8.112 1.00 12.12 C ATOM 401 C PRO A 29 14.969 18.556 6.602 1.00 23.30 C ATOM 402 O PRO A 29 15.149 19.516 5.853 1.00 75.22 O ATOM 403 CB PRO A 29 16.285 18.901 8.711 1.00 43.31 C ATOM 404 CG PRO A 29 16.656 17.530 9.160 1.00 3.22 C ATOM 405 CD PRO A 29 15.374 16.876 9.596 1.00 43.14 C ATOM 0 HA PRO A 29 14.250 19.624 8.251 1.00 12.12 H new ATOM 0 HB2 PRO A 29 16.992 19.281 7.973 1.00 43.31 H new ATOM 0 HB3 PRO A 29 16.285 19.604 9.544 1.00 43.31 H new ATOM 0 HG2 PRO A 29 17.125 16.969 8.352 1.00 3.22 H new ATOM 0 HG3 PRO A 29 17.373 17.569 9.980 1.00 3.22 H new ATOM 0 HD2 PRO A 29 15.382 15.804 9.398 1.00 43.14 H new ATOM 0 HD3 PRO A 29 15.202 17.002 10.665 1.00 43.14 H new ATOM 413 N SER A 30 14.839 17.308 6.161 1.00 15.45 N ATOM 414 CA SER A 30 14.903 16.989 4.740 1.00 5.02 C ATOM 415 C SER A 30 13.584 17.319 4.048 1.00 3.04 C ATOM 416 O SER A 30 13.224 16.702 3.046 1.00 61.24 O ATOM 417 CB SER A 30 15.240 15.510 4.543 1.00 34.42 C ATOM 418 OG SER A 30 15.892 15.295 3.303 1.00 14.44 O ATOM 0 H SER A 30 14.689 16.502 6.768 1.00 15.45 H new ATOM 0 HA SER A 30 15.689 17.597 4.292 1.00 5.02 H new ATOM 0 HB2 SER A 30 15.879 15.168 5.357 1.00 34.42 H new ATOM 0 HB3 SER A 30 14.326 14.917 4.584 1.00 34.42 H new ATOM 0 HG SER A 30 16.098 14.342 3.202 1.00 14.44 H new ATOM 424 N CYS A 31 12.867 18.297 4.592 1.00 42.05 N ATOM 425 CA CYS A 31 11.587 18.711 4.029 1.00 25.20 C ATOM 426 C CYS A 31 11.767 19.890 3.077 1.00 65.53 C ATOM 427 O CYS A 31 12.134 20.987 3.494 1.00 52.20 O ATOM 428 CB CYS A 31 10.613 19.088 5.147 1.00 44.21 C ATOM 429 SG CYS A 31 9.120 18.047 5.215 1.00 50.24 S ATOM 0 H CYS A 31 13.151 18.818 5.422 1.00 42.05 H new ATOM 0 HA CYS A 31 11.177 17.872 3.466 1.00 25.20 H new ATOM 0 HB2 CYS A 31 11.132 19.023 6.103 1.00 44.21 H new ATOM 0 HB3 CYS A 31 10.312 20.128 5.017 1.00 44.21 H new ATOM 434 N ASN A 32 11.507 19.653 1.795 1.00 34.12 N ATOM 435 CA ASN A 32 11.640 20.694 0.783 1.00 11.41 C ATOM 436 C ASN A 32 10.739 20.407 -0.415 1.00 5.53 C ATOM 437 O ASN A 32 10.053 19.387 -0.457 1.00 65.51 O ATOM 438 CB ASN A 32 13.096 20.807 0.326 1.00 74.23 C ATOM 439 CG ASN A 32 13.408 22.161 -0.282 1.00 32.20 C ATOM 440 OD1 ASN A 32 13.681 23.126 0.432 1.00 71.11 O ATOM 441 ND2 ASN A 32 13.368 22.238 -1.607 1.00 63.41 N ATOM 0 H ASN A 32 11.203 18.749 1.433 1.00 34.12 H new ATOM 0 HA ASN A 32 11.332 21.640 1.228 1.00 11.41 H new ATOM 0 HB2 ASN A 32 13.755 20.633 1.176 1.00 74.23 H new ATOM 0 HB3 ASN A 32 13.306 20.026 -0.405 1.00 74.23 H new ATOM 0 HD21 ASN A 32 13.568 23.123 -2.073 1.00 63.41 H new ATOM 0 HD22 ASN A 32 13.137 21.412 -2.159 1.00 63.41 H new TER 448 ASN A 32