USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, 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 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+ -157:sc= -0.0125 (180deg=-0.659) USER MOD Single : A 16 ASN : amide:sc= -4.94! C(o=-4.9!,f=-6.5!) USER MOD Single : A 17 ASN : amide:sc= -1.44 K(o=-1.4,f=-3.6!) 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 -53:sc= 0.109 USER MOD Single : A 32 ASN : amide:sc=-0.00415 X(o=-0.0041,f=-0.15) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -2.544 2.499 19.554 1.00 71.41 C HETATM 2 C3 2KT A 1 -1.989 1.857 20.525 1.00 41.02 C HETATM 3 C2 2KT A 1 -0.717 1.900 20.519 1.00 51.41 C HETATM 4 O3 2KT A 1 -0.046 0.998 20.013 1.00 24.21 O HETATM 5 C1 2KT A 1 -0.080 2.942 21.070 1.00 22.11 C HETATM 6 O1 2KT A 1 -0.761 3.818 21.605 1.00 64.24 O HETATM 0 H43 2KT A 1 -2.260 3.550 19.603 1.00 71.41 H new HETATM 0 H42 2KT A 1 -2.215 2.078 18.604 1.00 71.41 H new HETATM 0 H41 2KT A 1 -3.628 2.412 19.633 1.00 71.41 H new HETATM 0 H32 2KT A 1 -2.351 2.265 21.469 1.00 41.02 H new HETATM 0 H31 2KT A 1 -2.306 0.815 20.485 1.00 41.02 H new ATOM 12 N ILE A 2 1.247 2.987 21.018 1.00 41.45 N ATOM 13 CA ILE A 2 1.997 4.095 21.597 1.00 15.11 C ATOM 14 C ILE A 2 1.521 5.432 21.039 1.00 13.24 C ATOM 15 O ILE A 2 0.831 5.479 20.020 1.00 64.15 O ATOM 16 CB ILE A 2 3.507 3.951 21.335 1.00 23.22 C ATOM 17 CG1 ILE A 2 3.830 4.296 19.880 1.00 70.11 C ATOM 18 CG2 ILE A 2 3.970 2.540 21.666 1.00 72.43 C ATOM 19 CD1 ILE A 2 3.220 3.337 18.882 1.00 72.21 C ATOM 0 HA ILE A 2 1.819 4.068 22.672 1.00 15.11 H new ATOM 0 HB ILE A 2 4.041 4.648 21.981 1.00 23.22 H new ATOM 0 HG12 ILE A 2 3.475 5.304 19.667 1.00 70.11 H new ATOM 0 HG13 ILE A 2 4.912 4.305 19.749 1.00 70.11 H new ATOM 0 HG21 ILE A 2 5.040 2.454 21.476 1.00 72.43 H new ATOM 0 HG22 ILE A 2 3.770 2.329 22.716 1.00 72.43 H new ATOM 0 HG23 ILE A 2 3.432 1.825 21.043 1.00 72.43 H new ATOM 0 HD11 ILE A 2 3.490 3.643 17.871 1.00 72.21 H new ATOM 0 HD12 ILE A 2 3.594 2.331 19.069 1.00 72.21 H new ATOM 0 HD13 ILE A 2 2.135 3.346 18.986 1.00 72.21 H new HETATM 31 N DBB A 3 1.893 6.510 21.710 1.00 35.42 N HETATM 32 CA DBB A 3 1.504 7.846 21.293 1.00 54.22 C HETATM 33 C DBB A 3 0.522 8.454 22.277 1.00 30.04 C HETATM 34 O DBB A 3 0.344 9.672 22.318 1.00 44.22 O HETATM 35 CB DBB A 3 2.738 8.763 21.162 1.00 53.14 C HETATM 36 CG DBB A 3 3.781 8.059 20.294 1.00 51.31 C HETATM 0 HG3 DBB A 3 4.068 7.117 20.762 1.00 51.31 H new HETATM 0 HG2 DBB A 3 3.360 7.861 19.308 1.00 51.31 H new HETATM 0 HG1 DBB A 3 4.660 8.696 20.192 1.00 51.31 H new HETATM 0 HB2 DBB A 3 3.152 8.983 22.146 1.00 53.14 H new HETATM 0 HA DBB A 3 1.023 7.760 20.319 1.00 54.22 H new ATOM 43 N LEU A 4 -0.131 7.602 23.060 1.00 51.11 N ATOM 44 CA LEU A 4 -1.117 8.059 24.034 1.00 64.03 C ATOM 45 C LEU A 4 -0.764 9.448 24.555 1.00 44.42 C ATOM 46 O LEU A 4 0.375 9.679 24.976 1.00 55.32 O ATOM 47 CB LEU A 4 -1.206 7.072 25.199 1.00 13.32 C ATOM 48 CG LEU A 4 -2.213 5.932 25.038 1.00 43.53 C ATOM 49 CD1 LEU A 4 -1.632 4.827 24.170 1.00 30.53 C ATOM 50 CD2 LEU A 4 -2.623 5.386 26.398 1.00 42.44 C ATOM 0 H LEU A 4 0.004 6.591 23.040 1.00 51.11 H new ATOM 0 HA LEU A 4 -2.085 8.113 23.537 1.00 64.03 H new ATOM 0 HB2 LEU A 4 -0.219 6.638 25.358 1.00 13.32 H new ATOM 0 HB3 LEU A 4 -1.459 7.628 26.102 1.00 13.32 H new ATOM 0 HG LEU A 4 -3.102 6.324 24.544 1.00 43.53 H new ATOM 0 HD11 LEU A 4 -2.362 4.024 24.066 1.00 30.53 H new ATOM 0 HD12 LEU A 4 -1.390 5.227 23.185 1.00 30.53 H new ATOM 0 HD13 LEU A 4 -0.727 4.437 24.635 1.00 30.53 H new ATOM 0 HD21 LEU A 4 -3.340 4.576 26.264 1.00 42.44 H new ATOM 0 HD22 LEU A 4 -1.743 5.009 26.919 1.00 42.44 H new ATOM 0 HD23 LEU A 4 -3.080 6.181 26.986 1.00 42.44 H new HETATM 62 N DHA A 5 -1.739 10.353 24.523 1.00 53.22 N HETATM 63 CA DHA A 5 -1.536 11.633 24.970 1.00 41.12 C HETATM 64 CB DHA A 5 -1.214 11.852 26.250 1.00 34.23 C HETATM 65 C DHA A 5 -1.700 12.724 24.088 1.00 72.22 C HETATM 66 O DHA A 5 -2.823 13.160 23.812 1.00 31.43 O HETATM 0 HB2 DHA A 5 -1.053 12.870 26.605 1.00 34.23 H new HETATM 0 HB1 DHA A 5 -1.113 11.013 26.938 1.00 34.23 H new HETATM 70 N DBU A 6 -0.586 13.172 23.521 1.00 54.24 N HETATM 71 CA DBU A 6 -0.656 14.184 22.609 1.00 31.43 C HETATM 72 CB DBU A 6 -1.079 15.403 22.977 1.00 54.33 C HETATM 73 CG DBU A 6 -1.473 15.638 24.406 1.00 72.32 C HETATM 74 C DBU A 6 -0.255 13.918 21.169 1.00 2.41 C HETATM 75 O DBU A 6 -0.180 14.833 20.348 1.00 63.45 O HETATM 0 HG3 DBU A 6 -2.295 14.973 24.671 1.00 72.32 H new HETATM 0 HG2 DBU A 6 -0.621 15.438 25.056 1.00 72.32 H new HETATM 0 HG1 DBU A 6 -1.789 16.674 24.531 1.00 72.32 H new HETATM 0 HB DBU A 6 -1.136 16.211 22.248 1.00 54.33 H new ATOM 81 N CYS A 7 0.036 12.656 20.874 1.00 21.21 N ATOM 82 CA CYS A 7 0.470 12.262 19.539 1.00 2.41 C ATOM 83 C CYS A 7 -0.640 12.490 18.517 1.00 43.30 C ATOM 84 O CYS A 7 -0.464 13.229 17.549 1.00 0.50 O ATOM 85 CB CYS A 7 0.893 10.792 19.530 1.00 11.02 C ATOM 86 SG CYS A 7 2.366 10.436 20.541 1.00 32.41 S ATOM 0 H CYS A 7 -0.021 11.888 21.542 1.00 21.21 H new ATOM 0 HA CYS A 7 1.325 12.880 19.265 1.00 2.41 H new ATOM 0 HB2 CYS A 7 0.063 10.184 19.890 1.00 11.02 H new ATOM 0 HB3 CYS A 7 1.089 10.488 18.502 1.00 11.02 H new ATOM 91 N ALA A 8 -1.783 11.850 18.740 1.00 24.32 N ATOM 92 CA ALA A 8 -2.922 11.984 17.841 1.00 62.11 C ATOM 93 C ALA A 8 -3.465 13.409 17.852 1.00 34.43 C ATOM 94 O ALA A 8 -4.371 13.743 17.088 1.00 10.40 O ATOM 95 CB ALA A 8 -4.015 10.997 18.223 1.00 62.22 C ATOM 0 H ALA A 8 -1.945 11.233 19.536 1.00 24.32 H new ATOM 0 HA ALA A 8 -2.584 11.760 16.829 1.00 62.11 H new ATOM 0 HB1 ALA A 8 -4.860 11.108 17.543 1.00 62.22 H new ATOM 0 HB2 ALA A 8 -3.627 9.981 18.156 1.00 62.22 H new ATOM 0 HB3 ALA A 8 -4.343 11.194 19.244 1.00 62.22 H new ATOM 101 N ILE A 9 -2.908 14.243 18.723 1.00 22.34 N ATOM 102 CA ILE A 9 -3.337 15.631 18.833 1.00 12.31 C ATOM 103 C ILE A 9 -2.434 16.552 18.020 1.00 25.01 C ATOM 104 O ILE A 9 -2.911 17.399 17.263 1.00 22.25 O ATOM 105 CB ILE A 9 -3.347 16.103 20.299 1.00 4.41 C ATOM 106 CG1 ILE A 9 -4.156 15.136 21.164 1.00 35.42 C ATOM 107 CG2 ILE A 9 -3.913 17.512 20.398 1.00 31.11 C ATOM 108 CD1 ILE A 9 -4.512 15.694 22.524 1.00 20.34 C ATOM 0 H ILE A 9 -2.158 13.981 19.363 1.00 22.34 H new ATOM 0 HA ILE A 9 -4.352 15.680 18.438 1.00 12.31 H new ATOM 0 HB ILE A 9 -2.321 16.118 20.667 1.00 4.41 H new ATOM 0 HG12 ILE A 9 -5.073 14.871 20.638 1.00 35.42 H new ATOM 0 HG13 ILE A 9 -3.587 14.216 21.296 1.00 35.42 H new ATOM 0 HG21 ILE A 9 -3.914 17.831 21.440 1.00 31.11 H new ATOM 0 HG22 ILE A 9 -3.298 18.193 19.810 1.00 31.11 H new ATOM 0 HG23 ILE A 9 -4.933 17.522 20.015 1.00 31.11 H new ATOM 0 HD11 ILE A 9 -5.085 14.954 23.082 1.00 20.34 H new ATOM 0 HD12 ILE A 9 -3.599 15.933 23.070 1.00 20.34 H new ATOM 0 HD13 ILE A 9 -5.109 16.598 22.402 1.00 20.34 H new ATOM 120 N LEU A 10 -1.126 16.380 18.179 1.00 20.05 N ATOM 121 CA LEU A 10 -0.154 17.194 17.459 1.00 43.25 C ATOM 122 C LEU A 10 0.337 16.475 16.206 1.00 25.24 C ATOM 123 O LEU A 10 1.385 16.810 15.650 1.00 15.32 O ATOM 124 CB LEU A 10 1.031 17.531 18.365 1.00 25.32 C ATOM 125 CG LEU A 10 1.432 19.005 18.427 1.00 14.25 C ATOM 126 CD1 LEU A 10 2.294 19.273 19.651 1.00 63.01 C ATOM 127 CD2 LEU A 10 2.163 19.413 17.157 1.00 2.31 C ATOM 0 H LEU A 10 -0.715 15.684 18.801 1.00 20.05 H new ATOM 0 HA LEU A 10 -0.645 18.119 17.156 1.00 43.25 H new ATOM 0 HB2 LEU A 10 0.796 17.196 19.376 1.00 25.32 H new ATOM 0 HB3 LEU A 10 1.893 16.955 18.031 1.00 25.32 H new ATOM 0 HG LEU A 10 0.526 19.605 18.509 1.00 14.25 H new ATOM 0 HD11 LEU A 10 2.570 20.327 19.678 1.00 63.01 H new ATOM 0 HD12 LEU A 10 1.735 19.021 20.552 1.00 63.01 H new ATOM 0 HD13 LEU A 10 3.196 18.663 19.601 1.00 63.01 H new ATOM 0 HD21 LEU A 10 2.441 20.465 17.219 1.00 2.31 H new ATOM 0 HD22 LEU A 10 3.062 18.807 17.044 1.00 2.31 H new ATOM 0 HD23 LEU A 10 1.511 19.260 16.297 1.00 2.31 H new HETATM 139 N DAL A 11 -0.423 15.487 15.765 1.00 24.30 N HETATM 140 CA DAL A 11 -0.064 14.720 14.583 1.00 24.45 C HETATM 141 CB DAL A 11 1.300 14.064 14.781 1.00 15.14 C HETATM 142 C DAL A 11 -0.035 15.604 13.338 1.00 43.22 C HETATM 143 O DAL A 11 0.779 16.521 13.228 1.00 44.23 O HETATM 0 HB3 DAL A 11 2.053 14.834 14.951 1.00 15.14 H new HETATM 0 HB2 DAL A 11 1.262 13.398 15.643 1.00 15.14 H new HETATM 0 HA DAL A 11 -0.822 13.950 14.438 1.00 24.45 H new ATOM 148 N LYS A 12 -0.930 15.316 12.399 1.00 1.40 N ATOM 149 CA LYS A 12 -1.010 16.079 11.159 1.00 75.44 C ATOM 150 C LYS A 12 -0.666 17.545 11.398 1.00 53.21 C ATOM 151 O LYS A 12 -1.023 18.133 12.419 1.00 32.22 O ATOM 152 CB LYS A 12 -2.413 15.964 10.556 1.00 45.51 C ATOM 153 CG LYS A 12 -3.453 16.806 11.274 1.00 54.34 C ATOM 154 CD LYS A 12 -4.863 16.432 10.848 1.00 52.12 C ATOM 155 CE LYS A 12 -5.465 15.384 11.771 1.00 24.24 C ATOM 156 NZ LYS A 12 -5.119 14.001 11.340 1.00 22.04 N ATOM 0 H LYS A 12 -1.610 14.560 12.473 1.00 1.40 H new ATOM 0 HA LYS A 12 -0.285 15.665 10.459 1.00 75.44 H new ATOM 0 HB2 LYS A 12 -2.375 16.263 9.509 1.00 45.51 H new ATOM 0 HB3 LYS A 12 -2.725 14.920 10.578 1.00 45.51 H new ATOM 0 HG2 LYS A 12 -3.350 16.673 12.351 1.00 54.34 H new ATOM 0 HG3 LYS A 12 -3.276 17.861 11.065 1.00 54.34 H new ATOM 0 HD2 LYS A 12 -5.492 17.322 10.847 1.00 52.12 H new ATOM 0 HD3 LYS A 12 -4.847 16.052 9.826 1.00 52.12 H new ATOM 0 HE2 LYS A 12 -5.108 15.548 12.788 1.00 24.24 H new ATOM 0 HE3 LYS A 12 -6.549 15.498 11.791 1.00 24.24 H new ATOM 0 HZ1 LYS A 12 -5.822 13.334 11.717 1.00 22.04 H new ATOM 0 HZ2 LYS A 12 -5.116 13.952 10.301 1.00 22.04 H new ATOM 0 HZ3 LYS A 12 -4.176 13.751 11.701 1.00 22.04 H new ATOM 170 N PRO A 13 0.042 18.152 10.435 1.00 44.54 N ATOM 171 CA PRO A 13 0.448 19.559 10.517 1.00 21.33 C ATOM 172 C PRO A 13 -0.734 20.512 10.384 1.00 15.00 C ATOM 173 O PRO A 13 -1.886 20.082 10.303 1.00 21.25 O ATOM 174 CB PRO A 13 1.403 19.723 9.332 1.00 23.44 C ATOM 175 CG PRO A 13 0.988 18.671 8.363 1.00 73.24 C ATOM 176 CD PRO A 13 0.502 17.513 9.190 1.00 11.21 C ATOM 0 HA PRO A 13 0.898 19.797 11.481 1.00 21.33 H new ATOM 0 HB2 PRO A 13 1.323 20.718 8.894 1.00 23.44 H new ATOM 0 HB3 PRO A 13 2.441 19.592 9.639 1.00 23.44 H new ATOM 0 HG2 PRO A 13 0.201 19.037 7.704 1.00 73.24 H new ATOM 0 HG3 PRO A 13 1.823 18.374 7.729 1.00 73.24 H new ATOM 0 HD2 PRO A 13 -0.305 16.975 8.693 1.00 11.21 H new ATOM 0 HD3 PRO A 13 1.297 16.792 9.378 1.00 11.21 H new ATOM 184 N LEU A 14 -0.444 21.808 10.361 1.00 42.02 N ATOM 185 CA LEU A 14 -1.484 22.823 10.236 1.00 10.35 C ATOM 186 C LEU A 14 -1.712 23.194 8.774 1.00 24.44 C ATOM 187 O LEU A 14 -0.797 23.119 7.955 1.00 71.31 O ATOM 188 CB LEU A 14 -1.105 24.070 11.037 1.00 13.43 C ATOM 189 CG LEU A 14 0.371 24.468 11.003 1.00 71.44 C ATOM 190 CD1 LEU A 14 0.532 25.951 11.298 1.00 74.22 C ATOM 191 CD2 LEU A 14 1.171 23.635 11.994 1.00 73.01 C ATOM 0 H LEU A 14 0.503 22.181 10.427 1.00 42.02 H new ATOM 0 HA LEU A 14 -2.410 22.409 10.635 1.00 10.35 H new ATOM 0 HB2 LEU A 14 -1.695 24.908 10.667 1.00 13.43 H new ATOM 0 HB3 LEU A 14 -1.394 23.911 12.076 1.00 13.43 H new ATOM 0 HG LEU A 14 0.756 24.275 10.002 1.00 71.44 H new ATOM 0 HD11 LEU A 14 1.589 26.215 11.269 1.00 74.22 H new ATOM 0 HD12 LEU A 14 -0.007 26.532 10.550 1.00 74.22 H new ATOM 0 HD13 LEU A 14 0.130 26.171 12.287 1.00 74.22 H new ATOM 0 HD21 LEU A 14 2.219 23.932 11.956 1.00 73.01 H new ATOM 0 HD22 LEU A 14 0.784 23.796 13.000 1.00 73.01 H new ATOM 0 HD23 LEU A 14 1.083 22.580 11.736 1.00 73.01 H new ATOM 203 N GLY A 15 -2.938 23.596 8.455 1.00 71.32 N ATOM 204 CA GLY A 15 -3.263 23.974 7.092 1.00 32.10 C ATOM 205 C GLY A 15 -2.715 22.995 6.072 1.00 15.23 C ATOM 206 O GLY A 15 -2.069 23.394 5.105 1.00 71.25 O ATOM 0 H GLY A 15 -3.712 23.667 9.116 1.00 71.32 H new ATOM 0 HA2 GLY A 15 -4.346 24.038 6.984 1.00 32.10 H new ATOM 0 HA3 GLY A 15 -2.863 24.967 6.889 1.00 32.10 H new ATOM 210 N ASN A 16 -2.973 21.710 6.290 1.00 32.44 N ATOM 211 CA ASN A 16 -2.499 20.671 5.383 1.00 31.55 C ATOM 212 C ASN A 16 -3.660 19.823 4.872 1.00 15.43 C ATOM 213 O ASN A 16 -4.824 20.193 5.021 1.00 13.31 O ATOM 214 CB ASN A 16 -1.474 19.779 6.087 1.00 10.03 C ATOM 215 CG ASN A 16 -2.110 18.876 7.126 1.00 21.23 C ATOM 216 OD1 ASN A 16 -2.825 19.340 8.014 1.00 12.02 O ATOM 217 ND2 ASN A 16 -1.851 17.578 7.020 1.00 61.33 N ATOM 0 H ASN A 16 -3.507 21.363 7.086 1.00 32.44 H new ATOM 0 HA ASN A 16 -2.024 21.157 4.531 1.00 31.55 H new ATOM 0 HB2 ASN A 16 -0.958 19.168 5.346 1.00 10.03 H new ATOM 0 HB3 ASN A 16 -0.720 20.404 6.566 1.00 10.03 H new ATOM 0 HD21 ASN A 16 -2.251 16.922 7.691 1.00 61.33 H new ATOM 0 HD22 ASN A 16 -1.253 17.237 6.268 1.00 61.33 H new ATOM 224 N ASN A 17 -3.335 18.685 4.270 1.00 63.54 N ATOM 225 CA ASN A 17 -4.351 17.784 3.736 1.00 5.32 C ATOM 226 C ASN A 17 -4.955 16.928 4.845 1.00 51.30 C ATOM 227 O ASN A 17 -5.624 15.931 4.579 1.00 61.43 O ATOM 228 CB ASN A 17 -3.748 16.886 2.654 1.00 31.10 C ATOM 229 CG ASN A 17 -4.788 16.007 1.987 1.00 34.22 C ATOM 230 OD1 ASN A 17 -5.990 16.183 2.192 1.00 25.22 O ATOM 231 ND2 ASN A 17 -4.330 15.054 1.184 1.00 34.30 N ATOM 0 H ASN A 17 -2.376 18.364 4.139 1.00 63.54 H new ATOM 0 HA ASN A 17 -5.143 18.389 3.296 1.00 5.32 H new ATOM 0 HB2 ASN A 17 -3.263 17.506 1.900 1.00 31.10 H new ATOM 0 HB3 ASN A 17 -2.975 16.258 3.096 1.00 31.10 H new ATOM 0 HD21 ASN A 17 -4.982 14.431 0.708 1.00 34.30 H new ATOM 0 HD22 ASN A 17 -3.326 14.945 1.043 1.00 34.30 H new ATOM 238 N GLY A 18 -4.715 17.327 6.091 1.00 60.24 N ATOM 239 CA GLY A 18 -5.243 16.586 7.221 1.00 21.13 C ATOM 240 C GLY A 18 -4.763 15.148 7.247 1.00 12.23 C ATOM 241 O GLY A 18 -5.305 14.319 7.978 1.00 75.31 O ATOM 0 H GLY A 18 -4.165 18.150 6.337 1.00 60.24 H new ATOM 0 HA2 GLY A 18 -4.948 17.081 8.146 1.00 21.13 H new ATOM 0 HA3 GLY A 18 -6.332 16.602 7.185 1.00 21.13 H new ATOM 245 N TYR A 19 -3.745 14.852 6.447 1.00 30.55 N ATOM 246 CA TYR A 19 -3.195 13.503 6.379 1.00 70.14 C ATOM 247 C TYR A 19 -2.610 13.084 7.724 1.00 65.03 C ATOM 248 O TYR A 19 -2.717 13.809 8.714 1.00 60.40 O ATOM 249 CB TYR A 19 -2.119 13.423 5.294 1.00 10.23 C ATOM 250 CG TYR A 19 -1.980 12.049 4.679 1.00 54.13 C ATOM 251 CD1 TYR A 19 -3.085 11.383 4.163 1.00 54.13 C ATOM 252 CD2 TYR A 19 -0.745 11.416 4.614 1.00 52.51 C ATOM 253 CE1 TYR A 19 -2.964 10.127 3.600 1.00 41.31 C ATOM 254 CE2 TYR A 19 -0.614 10.162 4.052 1.00 71.44 C ATOM 255 CZ TYR A 19 -1.726 9.521 3.546 1.00 32.02 C ATOM 256 OH TYR A 19 -1.600 8.270 2.987 1.00 41.24 O ATOM 0 H TYR A 19 -3.284 15.527 5.837 1.00 30.55 H new ATOM 0 HA TYR A 19 -4.006 12.819 6.128 1.00 70.14 H new ATOM 0 HB2 TYR A 19 -2.353 14.141 4.508 1.00 10.23 H new ATOM 0 HB3 TYR A 19 -1.161 13.719 5.722 1.00 10.23 H new ATOM 0 HD1 TYR A 19 -4.055 11.855 4.203 1.00 54.13 H new ATOM 0 HD2 TYR A 19 0.128 11.914 5.010 1.00 52.51 H new ATOM 0 HE1 TYR A 19 -3.833 9.623 3.205 1.00 41.31 H new ATOM 0 HE2 TYR A 19 0.354 9.685 4.009 1.00 71.44 H new ATOM 0 HH TYR A 19 -0.663 7.987 3.027 1.00 41.24 H new ATOM 266 N LEU A 20 -1.989 11.910 7.751 1.00 31.42 N ATOM 267 CA LEU A 20 -1.385 11.392 8.974 1.00 44.21 C ATOM 268 C LEU A 20 -0.121 12.170 9.328 1.00 70.30 C ATOM 269 O LEU A 20 0.215 13.159 8.676 1.00 24.31 O ATOM 270 CB LEU A 20 -1.055 9.907 8.814 1.00 34.14 C ATOM 271 CG LEU A 20 -2.252 8.964 8.684 1.00 53.32 C ATOM 272 CD1 LEU A 20 -1.817 7.625 8.111 1.00 24.51 C ATOM 273 CD2 LEU A 20 -2.931 8.775 10.032 1.00 33.54 C ATOM 0 H LEU A 20 -1.890 11.299 6.940 1.00 31.42 H new ATOM 0 HA LEU A 20 -2.104 11.513 9.785 1.00 44.21 H new ATOM 0 HB2 LEU A 20 -0.427 9.788 7.931 1.00 34.14 H new ATOM 0 HB3 LEU A 20 -0.462 9.593 9.673 1.00 34.14 H new ATOM 0 HG LEU A 20 -2.971 9.413 7.998 1.00 53.32 H new ATOM 0 HD11 LEU A 20 -2.682 6.967 8.026 1.00 24.51 H new ATOM 0 HD12 LEU A 20 -1.378 7.777 7.125 1.00 24.51 H new ATOM 0 HD13 LEU A 20 -1.079 7.170 8.771 1.00 24.51 H new ATOM 0 HD21 LEU A 20 -3.780 8.101 9.920 1.00 33.54 H new ATOM 0 HD22 LEU A 20 -2.221 8.349 10.741 1.00 33.54 H new ATOM 0 HD23 LEU A 20 -3.279 9.739 10.402 1.00 33.54 H new ATOM 285 N CYS A 21 0.577 11.715 10.363 1.00 34.05 N ATOM 286 CA CYS A 21 1.804 12.366 10.804 1.00 24.10 C ATOM 287 C CYS A 21 3.011 11.822 10.045 1.00 61.23 C ATOM 288 O CYS A 21 2.861 11.152 9.022 1.00 60.11 O ATOM 289 CB CYS A 21 2.001 12.165 12.308 1.00 45.21 C ATOM 290 SG CYS A 21 2.184 13.715 13.247 1.00 10.42 S ATOM 0 H CYS A 21 0.313 10.897 10.912 1.00 34.05 H new ATOM 0 HA CYS A 21 1.715 13.432 10.595 1.00 24.10 H new ATOM 0 HB2 CYS A 21 1.150 11.611 12.704 1.00 45.21 H new ATOM 0 HB3 CYS A 21 2.886 11.549 12.469 1.00 45.21 H new HETATM 295 N DBB A 22 4.198 12.113 10.550 1.00 20.01 N HETATM 296 CA DBB A 22 5.430 11.665 9.923 1.00 3.04 C HETATM 297 C DBB A 22 5.679 12.414 8.627 1.00 34.41 C HETATM 298 O DBB A 22 6.203 11.850 7.666 1.00 11.22 O HETATM 299 CB DBB A 22 6.633 11.860 10.871 1.00 54.43 C HETATM 300 CG DBB A 22 6.309 11.208 12.214 1.00 34.44 C HETATM 0 HG3 DBB A 22 5.422 11.676 12.641 1.00 34.44 H new HETATM 0 HG2 DBB A 22 6.123 10.144 12.067 1.00 34.44 H new HETATM 0 HG1 DBB A 22 7.151 11.338 12.894 1.00 34.44 H new HETATM 0 HB2 DBB A 22 6.839 12.922 11.006 1.00 54.43 H new HETATM 0 HA DBB A 22 5.321 10.603 9.704 1.00 3.04 H new ATOM 307 N VAL A 23 5.283 13.682 8.594 1.00 42.20 N ATOM 308 CA VAL A 23 5.448 14.503 7.400 1.00 15.44 C ATOM 309 C VAL A 23 6.143 15.819 7.730 1.00 3.21 C ATOM 310 O VAL A 23 5.948 16.381 8.809 1.00 61.20 O ATOM 311 CB VAL A 23 4.091 14.805 6.736 1.00 63.04 C ATOM 312 CG1 VAL A 23 4.294 15.331 5.323 1.00 2.40 C ATOM 313 CG2 VAL A 23 3.213 13.563 6.729 1.00 24.35 C ATOM 0 H VAL A 23 4.846 14.163 9.380 1.00 42.20 H new ATOM 0 HA VAL A 23 6.066 13.933 6.706 1.00 15.44 H new ATOM 0 HB VAL A 23 3.586 15.576 7.317 1.00 63.04 H new ATOM 0 HG11 VAL A 23 3.325 15.539 4.869 1.00 2.40 H new ATOM 0 HG12 VAL A 23 4.883 16.248 5.357 1.00 2.40 H new ATOM 0 HG13 VAL A 23 4.820 14.584 4.729 1.00 2.40 H new ATOM 0 HG21 VAL A 23 2.259 13.795 6.256 1.00 24.35 H new ATOM 0 HG22 VAL A 23 3.710 12.769 6.172 1.00 24.35 H new ATOM 0 HG23 VAL A 23 3.040 13.234 7.754 1.00 24.35 H new HETATM 323 N DBB A 24 6.950 16.302 6.800 1.00 74.24 N HETATM 324 CA DBB A 24 7.681 17.543 6.987 1.00 44.45 C HETATM 325 C DBB A 24 8.880 17.331 7.892 1.00 44.21 C HETATM 326 O DBB A 24 9.109 16.226 8.385 1.00 42.33 O HETATM 327 CB DBB A 24 8.152 18.115 5.632 1.00 32.54 C HETATM 328 CG DBB A 24 7.186 17.649 4.543 1.00 45.05 C HETATM 0 HG3 DBB A 24 7.180 16.560 4.504 1.00 45.05 H new HETATM 0 HG2 DBB A 24 6.182 18.009 4.769 1.00 45.05 H new HETATM 0 HG1 DBB A 24 7.506 18.045 3.579 1.00 45.05 H new HETATM 0 HB2 DBB A 24 9.164 17.777 5.410 1.00 32.54 H new HETATM 0 HA DBB A 24 7.004 18.257 7.456 1.00 44.45 H new ATOM 335 N LYS A 25 9.659 18.388 8.096 1.00 11.42 N ATOM 336 CA LYS A 25 10.852 18.311 8.930 1.00 24.42 C ATOM 337 C LYS A 25 10.747 17.159 9.925 1.00 11.10 C ATOM 338 O LYS A 25 11.741 16.506 10.239 1.00 4.35 O ATOM 339 CB LYS A 25 11.063 19.628 9.680 1.00 52.35 C ATOM 340 CG LYS A 25 12.311 20.379 9.250 1.00 2.44 C ATOM 341 CD LYS A 25 12.103 21.884 9.304 1.00 22.45 C ATOM 342 CE LYS A 25 12.903 22.517 10.433 1.00 72.40 C ATOM 343 NZ LYS A 25 12.510 23.934 10.663 1.00 2.54 N ATOM 0 H LYS A 25 9.485 19.309 7.694 1.00 11.42 H new ATOM 0 HA LYS A 25 11.707 18.130 8.279 1.00 24.42 H new ATOM 0 HB2 LYS A 25 10.193 20.267 9.527 1.00 52.35 H new ATOM 0 HB3 LYS A 25 11.123 19.422 10.749 1.00 52.35 H new ATOM 0 HG2 LYS A 25 13.144 20.103 9.896 1.00 2.44 H new ATOM 0 HG3 LYS A 25 12.583 20.085 8.236 1.00 2.44 H new ATOM 0 HD2 LYS A 25 12.399 22.328 8.353 1.00 22.45 H new ATOM 0 HD3 LYS A 25 11.044 22.101 9.441 1.00 22.45 H new ATOM 0 HE2 LYS A 25 12.754 21.945 11.349 1.00 72.40 H new ATOM 0 HE3 LYS A 25 13.966 22.469 10.197 1.00 72.40 H new ATOM 0 HZ1 LYS A 25 13.077 24.330 11.440 1.00 2.54 H new ATOM 0 HZ2 LYS A 25 12.676 24.485 9.797 1.00 2.54 H new ATOM 0 HZ3 LYS A 25 11.502 23.978 10.913 1.00 2.54 H new ATOM 357 N GLU A 26 9.535 16.915 10.415 1.00 4.41 N ATOM 358 CA GLU A 26 9.302 15.842 11.374 1.00 73.33 C ATOM 359 C GLU A 26 9.908 14.531 10.881 1.00 23.00 C ATOM 360 O GLU A 26 10.617 13.846 11.619 1.00 64.24 O ATOM 361 CB GLU A 26 7.802 15.663 11.617 1.00 73.52 C ATOM 362 CG GLU A 26 7.019 16.964 11.577 1.00 10.34 C ATOM 363 CD GLU A 26 5.623 16.823 12.152 1.00 53.04 C ATOM 364 OE1 GLU A 26 5.491 16.817 13.394 1.00 74.54 O ATOM 365 OE2 GLU A 26 4.663 16.719 11.360 1.00 33.21 O ATOM 0 H GLU A 26 8.701 17.445 10.164 1.00 4.41 H new ATOM 0 HA GLU A 26 9.785 16.116 12.312 1.00 73.33 H new ATOM 0 HB2 GLU A 26 7.399 14.983 10.866 1.00 73.52 H new ATOM 0 HB3 GLU A 26 7.654 15.189 12.587 1.00 73.52 H new ATOM 0 HG2 GLU A 26 7.562 17.728 12.134 1.00 10.34 H new ATOM 0 HG3 GLU A 26 6.950 17.310 10.546 1.00 10.34 H new ATOM 372 N CYS A 27 9.624 14.188 9.629 1.00 30.01 N ATOM 373 CA CYS A 27 10.139 12.960 9.036 1.00 23.24 C ATOM 374 C CYS A 27 10.925 13.258 7.762 1.00 15.44 C ATOM 375 O CYS A 27 11.673 12.414 7.270 1.00 14.31 O ATOM 376 CB CYS A 27 8.991 11.997 8.727 1.00 41.20 C ATOM 377 SG CYS A 27 8.214 11.267 10.204 1.00 5.03 S ATOM 0 H CYS A 27 9.039 14.744 9.005 1.00 30.01 H new ATOM 0 HA CYS A 27 10.812 12.494 9.756 1.00 23.24 H new ATOM 0 HB2 CYS A 27 8.230 12.527 8.154 1.00 41.20 H new ATOM 0 HB3 CYS A 27 9.366 11.194 8.092 1.00 41.20 H new ATOM 382 N MET A 28 10.748 14.465 7.235 1.00 43.34 N ATOM 383 CA MET A 28 11.441 14.876 6.019 1.00 24.00 C ATOM 384 C MET A 28 12.155 16.209 6.224 1.00 73.33 C ATOM 385 O MET A 28 11.529 17.252 6.415 1.00 63.14 O ATOM 386 CB MET A 28 10.454 14.986 4.856 1.00 52.22 C ATOM 387 CG MET A 28 9.278 14.028 4.964 1.00 45.34 C ATOM 388 SD MET A 28 8.684 13.474 3.354 1.00 24.10 S ATOM 389 CE MET A 28 9.394 11.831 3.279 1.00 75.20 C ATOM 0 H MET A 28 10.131 15.175 7.630 1.00 43.34 H new ATOM 0 HA MET A 28 12.187 14.117 5.782 1.00 24.00 H new ATOM 0 HB2 MET A 28 10.077 16.007 4.806 1.00 52.22 H new ATOM 0 HB3 MET A 28 10.983 14.795 3.922 1.00 52.22 H new ATOM 0 HG2 MET A 28 9.573 13.162 5.556 1.00 45.34 H new ATOM 0 HG3 MET A 28 8.464 14.517 5.499 1.00 45.34 H new ATOM 0 HE1 MET A 28 9.115 11.357 2.338 1.00 75.20 H new ATOM 0 HE2 MET A 28 10.480 11.901 3.343 1.00 75.20 H new ATOM 0 HE3 MET A 28 9.019 11.234 4.111 1.00 75.20 H new ATOM 399 N PRO A 29 13.495 16.176 6.184 1.00 60.20 N ATOM 400 CA PRO A 29 14.322 17.373 6.363 1.00 52.01 C ATOM 401 C PRO A 29 14.213 18.334 5.184 1.00 13.43 C ATOM 402 O PRO A 29 14.624 19.491 5.274 1.00 22.03 O ATOM 403 CB PRO A 29 15.742 16.811 6.465 1.00 41.20 C ATOM 404 CG PRO A 29 15.689 15.513 5.735 1.00 4.44 C ATOM 405 CD PRO A 29 14.307 14.968 5.961 1.00 75.53 C ATOM 0 HA PRO A 29 14.015 17.954 7.233 1.00 52.01 H new ATOM 0 HB2 PRO A 29 16.469 17.488 6.016 1.00 41.20 H new ATOM 0 HB3 PRO A 29 16.038 16.669 7.504 1.00 41.20 H new ATOM 0 HG2 PRO A 29 15.884 15.655 4.672 1.00 4.44 H new ATOM 0 HG3 PRO A 29 16.446 14.824 6.109 1.00 4.44 H new ATOM 0 HD2 PRO A 29 13.954 14.400 5.101 1.00 75.53 H new ATOM 0 HD3 PRO A 29 14.275 14.298 6.820 1.00 75.53 H new ATOM 413 N SER A 30 13.655 17.848 4.080 1.00 44.42 N ATOM 414 CA SER A 30 13.495 18.664 2.882 1.00 42.22 C ATOM 415 C SER A 30 12.298 19.600 3.018 1.00 74.45 C ATOM 416 O SER A 30 11.676 19.979 2.025 1.00 53.31 O ATOM 417 CB SER A 30 13.323 17.772 1.651 1.00 50.11 C ATOM 418 OG SER A 30 13.607 18.486 0.460 1.00 73.20 O ATOM 0 H SER A 30 13.306 16.894 3.990 1.00 44.42 H new ATOM 0 HA SER A 30 14.394 19.268 2.761 1.00 42.22 H new ATOM 0 HB2 SER A 30 13.985 16.909 1.728 1.00 50.11 H new ATOM 0 HB3 SER A 30 12.303 17.389 1.615 1.00 50.11 H new ATOM 0 HG SER A 30 13.073 19.307 0.435 1.00 73.20 H new ATOM 424 N CYS A 31 11.980 19.968 4.254 1.00 34.51 N ATOM 425 CA CYS A 31 10.857 20.858 4.523 1.00 72.23 C ATOM 426 C CYS A 31 11.322 22.309 4.610 1.00 31.42 C ATOM 427 O CYS A 31 12.002 22.697 5.559 1.00 33.10 O ATOM 428 CB CYS A 31 10.159 20.455 5.824 1.00 44.05 C ATOM 429 SG CYS A 31 8.418 19.963 5.612 1.00 1.21 S ATOM 0 H CYS A 31 12.485 19.663 5.086 1.00 34.51 H new ATOM 0 HA CYS A 31 10.150 20.770 3.698 1.00 72.23 H new ATOM 0 HB2 CYS A 31 10.707 19.628 6.277 1.00 44.05 H new ATOM 0 HB3 CYS A 31 10.207 21.290 6.523 1.00 44.05 H new ATOM 434 N ASN A 32 10.950 23.105 3.613 1.00 35.41 N ATOM 435 CA ASN A 32 11.328 24.512 3.577 1.00 44.52 C ATOM 436 C ASN A 32 10.148 25.403 3.950 1.00 15.43 C ATOM 437 O ASN A 32 9.055 24.914 4.237 1.00 41.42 O ATOM 438 CB ASN A 32 11.845 24.887 2.186 1.00 12.52 C ATOM 439 CG ASN A 32 13.351 24.751 2.072 1.00 32.54 C ATOM 440 OD1 ASN A 32 14.099 25.313 2.873 1.00 74.44 O ATOM 441 ND2 ASN A 32 13.803 24.001 1.074 1.00 73.41 N ATOM 0 H ASN A 32 10.387 22.799 2.819 1.00 35.41 H new ATOM 0 HA ASN A 32 12.122 24.668 4.307 1.00 44.52 H new ATOM 0 HB2 ASN A 32 11.368 24.251 1.441 1.00 12.52 H new ATOM 0 HB3 ASN A 32 11.558 25.914 1.959 1.00 12.52 H new ATOM 0 HD21 ASN A 32 14.807 23.872 0.947 1.00 73.41 H new ATOM 0 HD22 ASN A 32 13.146 23.554 0.434 1.00 73.41 H new TER 448 ASN A 32