USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 hydrogens (58 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 2 DBU H2 : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB1 : A 7 DAL CB : A 11 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DHA H2 : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DHA H : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 13 DBU H2 : A 13 DBU N : A 12 ILE C :(H bumps) USER MOD NoAdj-H: A 17 DBU H2 : A 17 DBU N : A 16 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL HB1 : A 19 DAL CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DAL H2 : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL H : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 25 DBB HB3 : A 25 DBB CB : A 28 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 DBB H1 : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 25 DBB H : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 26 DBU H2 : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 26 DBU H : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 29 DBB HB3 : A 29 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 29 DBB H1 : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD NoAdj-H: A 29 DBB H : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 20:sc= -0.301 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc=-0.00407 (180deg=-0.0842) USER MOD Single : A 30 SER OG : rot -160:sc= -1.56 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -27.372 9.136 13.302 1.00 41.32 C HETATM 2 C3 2KT A 1 -27.411 8.442 14.388 1.00 60.04 C HETATM 3 C2 2KT A 1 -26.791 8.969 15.366 1.00 23.50 C HETATM 4 O3 2KT A 1 -27.353 9.749 16.139 1.00 71.44 O HETATM 5 C1 2KT A 1 -25.499 8.680 15.574 1.00 33.52 C HETATM 6 O1 2KT A 1 -24.974 7.832 14.844 1.00 55.44 O HETATM 0 H43 2KT A 1 -27.823 10.112 13.478 1.00 41.32 H new HETATM 0 H42 2KT A 1 -26.336 9.266 12.990 1.00 41.32 H new HETATM 0 H41 2KT A 1 -27.924 8.617 12.518 1.00 41.32 H new HETATM 0 H32 2KT A 1 -28.452 8.290 14.672 1.00 60.04 H new HETATM 0 H31 2KT A 1 -26.987 7.457 14.192 1.00 60.04 H new HETATM 12 N DBU A 2 -24.847 9.307 16.545 1.00 4.43 N HETATM 13 CA DBU A 2 -23.524 9.044 16.746 1.00 13.41 C HETATM 14 CB DBU A 2 -22.704 9.998 17.214 1.00 44.14 C HETATM 15 CG DBU A 2 -23.263 11.358 17.514 1.00 75.23 C HETATM 16 C DBU A 2 -22.983 7.661 16.431 1.00 10.02 C HETATM 17 O DBU A 2 -23.104 6.719 17.214 1.00 20.42 O HETATM 0 HG3 DBU A 2 -23.687 11.786 16.605 1.00 75.23 H new HETATM 0 HG2 DBU A 2 -24.041 11.272 18.272 1.00 75.23 H new HETATM 0 HG1 DBU A 2 -22.467 12.005 17.882 1.00 75.23 H new HETATM 0 HB DBU A 2 -21.646 9.788 17.374 1.00 44.14 H new HETATM 0 H DBU A 2 -25.220 10.234 16.751 1.00 4.43 H new ATOM 23 N PRO A 3 -22.395 7.524 15.233 1.00 14.12 N ATOM 24 CA PRO A 3 -21.851 6.248 14.760 1.00 41.12 C ATOM 25 C PRO A 3 -20.603 5.829 15.529 1.00 2.32 C ATOM 26 O PRO A 3 -19.543 5.615 14.942 1.00 61.12 O ATOM 27 CB PRO A 3 -21.507 6.531 13.295 1.00 24.24 C ATOM 28 CG PRO A 3 -21.282 8.002 13.236 1.00 14.43 C ATOM 29 CD PRO A 3 -22.217 8.605 14.249 1.00 62.31 C ATOM 0 HA PRO A 3 -22.557 5.428 14.896 1.00 41.12 H new ATOM 0 HB2 PRO A 3 -20.618 5.982 12.984 1.00 24.24 H new ATOM 0 HB3 PRO A 3 -22.317 6.228 12.632 1.00 24.24 H new ATOM 0 HG2 PRO A 3 -20.245 8.248 13.467 1.00 14.43 H new ATOM 0 HG3 PRO A 3 -21.487 8.388 12.238 1.00 14.43 H new ATOM 0 HD2 PRO A 3 -21.792 9.499 14.706 1.00 62.31 H new ATOM 0 HD3 PRO A 3 -23.165 8.898 13.797 1.00 62.31 H new ATOM 37 N ALA A 4 -20.736 5.714 16.846 1.00 11.25 N ATOM 38 CA ALA A 4 -19.619 5.318 17.696 1.00 54.44 C ATOM 39 C ALA A 4 -18.757 6.521 18.064 1.00 65.35 C ATOM 40 O ALA A 4 -18.674 6.899 19.237 1.00 40.32 O ATOM 41 CB ALA A 4 -18.780 4.256 17.002 1.00 4.00 C ATOM 0 H ALA A 4 -21.606 5.889 17.348 1.00 11.25 H new ATOM 0 HA ALA A 4 -20.024 4.900 18.617 1.00 54.44 H new ATOM 0 HB1 ALA A 4 -17.950 3.969 17.647 1.00 4.00 H new ATOM 0 HB2 ALA A 4 -19.398 3.382 16.795 1.00 4.00 H new ATOM 0 HB3 ALA A 4 -18.391 4.655 16.065 1.00 4.00 H new HETATM 47 N DBU A 5 -18.118 7.113 17.061 1.00 13.42 N HETATM 48 CA DBU A 5 -17.302 8.174 17.318 1.00 41.53 C HETATM 49 CB DBU A 5 -17.801 9.419 17.378 1.00 34.15 C HETATM 50 CG DBU A 5 -19.272 9.625 17.162 1.00 71.24 C HETATM 51 C DBU A 5 -15.817 7.939 17.530 1.00 70.50 C HETATM 52 O DBU A 5 -15.416 7.091 18.334 1.00 23.41 O HETATM 0 HG3 DBU A 5 -19.547 9.268 16.170 1.00 71.24 H new HETATM 0 HG2 DBU A 5 -19.832 9.070 17.915 1.00 71.24 H new HETATM 0 HG1 DBU A 5 -19.507 10.686 17.244 1.00 71.24 H new HETATM 0 HB DBU A 5 -17.148 10.268 17.581 1.00 34.15 H new HETATM 58 N DBU A 6 -15.003 8.672 16.780 1.00 53.14 N HETATM 59 CA DBU A 6 -13.657 8.477 16.860 1.00 44.43 C HETATM 60 CB DBU A 6 -12.956 8.981 17.888 1.00 44.34 C HETATM 61 CG DBU A 6 -13.677 9.761 18.948 1.00 25.21 C HETATM 62 C DBU A 6 -12.951 7.688 15.771 1.00 34.43 C HETATM 63 O DBU A 6 -11.745 7.822 15.558 1.00 54.15 O HETATM 0 HG3 DBU A 6 -14.160 10.627 18.497 1.00 25.21 H new HETATM 0 HG2 DBU A 6 -14.431 9.128 19.416 1.00 25.21 H new HETATM 0 HG1 DBU A 6 -12.964 10.095 19.702 1.00 25.21 H new HETATM 0 HB DBU A 6 -11.879 8.826 17.952 1.00 44.34 H new HETATM 69 N DAL A 7 -13.706 6.833 15.101 1.00 51.52 N HETATM 70 CA DAL A 7 -13.153 5.983 14.059 1.00 3.43 C HETATM 71 CB DAL A 7 -14.251 5.571 13.084 1.00 30.24 C HETATM 72 C DAL A 7 -12.496 4.738 14.653 1.00 3.22 C HETATM 73 O DAL A 7 -11.278 4.565 14.542 1.00 3.03 O HETATM 0 HB3 DAL A 7 -15.026 5.023 13.619 1.00 30.24 H new HETATM 0 HB2 DAL A 7 -14.685 6.461 12.628 1.00 30.24 H new HETATM 0 HA DAL A 7 -12.390 6.553 13.528 1.00 3.43 H new HETATM 0 H DAL A 7 -14.699 7.065 15.096 1.00 51.52 H new HETATM 78 N DHA A 8 -13.310 3.891 15.279 1.00 53.44 N HETATM 79 CA DHA A 8 -12.834 2.741 15.853 1.00 54.12 C HETATM 80 CB DHA A 8 -12.104 2.804 16.972 1.00 10.33 C HETATM 81 C DHA A 8 -13.085 1.492 15.244 1.00 63.23 C HETATM 82 O DHA A 8 -12.638 1.222 14.129 1.00 74.33 O HETATM 0 HB2 DHA A 8 -11.726 1.889 17.428 1.00 10.33 H new HETATM 0 HB1 DHA A 8 -11.887 3.770 17.428 1.00 10.33 H new ATOM 86 N TRP A 9 -13.899 0.683 15.912 1.00 3.24 N ATOM 87 CA TRP A 9 -14.325 -0.598 15.362 1.00 63.43 C ATOM 88 C TRP A 9 -14.995 -0.412 14.005 1.00 35.02 C ATOM 89 O TRP A 9 -14.662 -1.095 13.037 1.00 63.35 O ATOM 90 CB TRP A 9 -15.283 -1.298 16.327 1.00 72.13 C ATOM 91 CG TRP A 9 -14.591 -1.936 17.493 1.00 71.10 C ATOM 92 CD1 TRP A 9 -14.818 -1.688 18.817 1.00 51.14 C ATOM 93 CD2 TRP A 9 -13.558 -2.926 17.440 1.00 74.32 C ATOM 94 NE1 TRP A 9 -13.989 -2.464 19.589 1.00 24.25 N ATOM 95 CE2 TRP A 9 -13.207 -3.233 18.769 1.00 63.32 C ATOM 96 CE3 TRP A 9 -12.898 -3.585 16.399 1.00 10.12 C ATOM 97 CZ2 TRP A 9 -12.224 -4.169 19.081 1.00 2.43 C ATOM 98 CZ3 TRP A 9 -11.923 -4.513 16.711 1.00 45.30 C ATOM 99 CH2 TRP A 9 -11.593 -4.798 18.043 1.00 74.23 C ATOM 0 H TRP A 9 -14.277 0.892 16.836 1.00 3.24 H new ATOM 0 HA TRP A 9 -13.440 -1.219 15.227 1.00 63.43 H new ATOM 0 HB2 TRP A 9 -16.009 -0.573 16.696 1.00 72.13 H new ATOM 0 HB3 TRP A 9 -15.842 -2.060 15.784 1.00 72.13 H new ATOM 0 HD1 TRP A 9 -15.543 -0.985 19.200 1.00 51.14 H new ATOM 0 HE1 TRP A 9 -13.960 -2.467 20.609 1.00 24.25 H new ATOM 0 HE3 TRP A 9 -13.146 -3.373 15.369 1.00 10.12 H new ATOM 0 HZ2 TRP A 9 -11.969 -4.391 20.107 1.00 2.43 H new ATOM 0 HZ3 TRP A 9 -11.406 -5.028 15.915 1.00 45.30 H new ATOM 0 HH2 TRP A 9 -10.826 -5.528 18.254 1.00 74.23 H new ATOM 110 N THR A 10 -15.944 0.518 13.941 1.00 23.33 N ATOM 111 CA THR A 10 -16.662 0.793 12.703 1.00 20.14 C ATOM 112 C THR A 10 -15.696 1.037 11.550 1.00 62.33 C ATOM 113 O THR A 10 -15.766 0.371 10.516 1.00 20.34 O ATOM 114 CB THR A 10 -17.587 2.016 12.851 1.00 61.24 C ATOM 115 OG1 THR A 10 -18.460 1.838 13.972 1.00 62.23 O ATOM 116 CG2 THR A 10 -18.410 2.227 11.589 1.00 72.41 C ATOM 0 H THR A 10 -16.233 1.093 14.733 1.00 23.33 H new ATOM 0 HA THR A 10 -17.267 -0.087 12.486 1.00 20.14 H new ATOM 0 HB THR A 10 -16.965 2.897 13.012 1.00 61.24 H new ATOM 0 HG1 THR A 10 -19.043 2.621 14.060 1.00 62.23 H new ATOM 0 HG21 THR A 10 -19.056 3.096 11.717 1.00 72.41 H new ATOM 0 HG22 THR A 10 -17.743 2.392 10.743 1.00 72.41 H new ATOM 0 HG23 THR A 10 -19.022 1.345 11.402 1.00 72.41 H new ATOM 124 N CYS A 11 -14.793 1.995 11.732 1.00 33.23 N ATOM 125 CA CYS A 11 -13.812 2.327 10.707 1.00 62.12 C ATOM 126 C CYS A 11 -13.027 1.089 10.284 1.00 24.41 C ATOM 127 O CYS A 11 -12.704 0.917 9.108 1.00 1.51 O ATOM 128 CB CYS A 11 -12.852 3.403 11.219 1.00 30.42 C ATOM 129 SG CYS A 11 -13.628 5.031 11.475 1.00 71.21 S ATOM 0 H CYS A 11 -14.721 2.555 12.581 1.00 33.23 H new ATOM 0 HA CYS A 11 -14.347 2.711 9.838 1.00 62.12 H new ATOM 0 HB2 CYS A 11 -12.416 3.068 12.160 1.00 30.42 H new ATOM 0 HB3 CYS A 11 -12.032 3.511 10.509 1.00 30.42 H new ATOM 134 N ILE A 12 -12.723 0.229 11.251 1.00 71.14 N ATOM 135 CA ILE A 12 -11.977 -0.994 10.979 1.00 54.45 C ATOM 136 C ILE A 12 -12.749 -1.910 10.035 1.00 14.03 C ATOM 137 O ILE A 12 -12.378 -2.067 8.867 1.00 31.44 O ATOM 138 CB ILE A 12 -11.661 -1.760 12.276 1.00 23.41 C ATOM 139 CG1 ILE A 12 -10.539 -1.061 13.047 1.00 52.12 C ATOM 140 CG2 ILE A 12 -11.277 -3.199 11.961 1.00 12.42 C ATOM 141 CD1 ILE A 12 -10.060 -1.837 14.254 1.00 52.23 C ATOM 0 H ILE A 12 -12.982 0.357 12.229 1.00 71.14 H new ATOM 0 HA ILE A 12 -11.041 -0.695 10.506 1.00 54.45 H new ATOM 0 HB ILE A 12 -12.554 -1.771 12.901 1.00 23.41 H new ATOM 0 HG12 ILE A 12 -9.697 -0.894 12.375 1.00 52.12 H new ATOM 0 HG13 ILE A 12 -10.888 -0.080 13.371 1.00 52.12 H new ATOM 0 HG21 ILE A 12 -11.056 -3.728 12.888 1.00 12.42 H new ATOM 0 HG22 ILE A 12 -12.103 -3.692 11.450 1.00 12.42 H new ATOM 0 HG23 ILE A 12 -10.396 -3.208 11.319 1.00 12.42 H new ATOM 0 HD11 ILE A 12 -9.265 -1.282 14.751 1.00 52.23 H new ATOM 0 HD12 ILE A 12 -10.889 -1.982 14.946 1.00 52.23 H new ATOM 0 HD13 ILE A 12 -9.680 -2.808 13.935 1.00 52.23 H new HETATM 153 N DBU A 13 -13.820 -2.508 10.545 1.00 2.13 N HETATM 154 CA DBU A 13 -14.543 -3.366 9.772 1.00 54.24 C HETATM 155 CB DBU A 13 -14.869 -4.585 10.229 1.00 73.14 C HETATM 156 CG DBU A 13 -14.427 -4.989 11.605 1.00 60.45 C HETATM 157 C DBU A 13 -14.975 -2.933 8.382 1.00 54.32 C HETATM 158 O DBU A 13 -14.961 -3.718 7.435 1.00 62.41 O HETATM 0 HG3 DBU A 13 -13.339 -4.959 11.661 1.00 60.45 H new HETATM 0 HG2 DBU A 13 -14.847 -4.301 12.339 1.00 60.45 H new HETATM 0 HG1 DBU A 13 -14.773 -6.001 11.816 1.00 60.45 H new HETATM 0 HB DBU A 13 -15.446 -5.272 9.610 1.00 73.14 H new HETATM 0 H DBU A 13 -13.522 -2.790 11.479 1.00 2.13 H new ATOM 164 N ALA A 14 -15.394 -1.676 8.273 1.00 42.02 N ATOM 165 CA ALA A 14 -15.868 -1.136 7.005 1.00 74.12 C ATOM 166 C ALA A 14 -14.746 -1.091 5.973 1.00 34.10 C ATOM 167 O ALA A 14 -14.938 -1.465 4.817 1.00 62.32 O ATOM 168 CB ALA A 14 -16.456 0.252 7.209 1.00 11.42 C ATOM 0 H ALA A 14 -15.415 -1.013 9.048 1.00 42.02 H new ATOM 0 HA ALA A 14 -16.648 -1.797 6.626 1.00 74.12 H new ATOM 0 HB1 ALA A 14 -16.806 0.643 6.254 1.00 11.42 H new ATOM 0 HB2 ALA A 14 -17.292 0.194 7.906 1.00 11.42 H new ATOM 0 HB3 ALA A 14 -15.692 0.915 7.614 1.00 11.42 H new ATOM 174 N GLY A 15 -13.575 -0.629 6.399 1.00 25.53 N ATOM 175 CA GLY A 15 -12.439 -0.543 5.499 1.00 34.33 C ATOM 176 C GLY A 15 -11.890 -1.906 5.127 1.00 70.12 C ATOM 177 O GLY A 15 -11.657 -2.190 3.952 1.00 51.33 O ATOM 0 H GLY A 15 -13.392 -0.313 7.351 1.00 25.53 H new ATOM 0 HA2 GLY A 15 -12.736 -0.015 4.593 1.00 34.33 H new ATOM 0 HA3 GLY A 15 -11.652 0.047 5.968 1.00 34.33 H new ATOM 181 N VAL A 16 -11.681 -2.752 6.130 1.00 25.52 N ATOM 182 CA VAL A 16 -11.154 -4.093 5.902 1.00 13.04 C ATOM 183 C VAL A 16 -11.932 -4.809 4.804 1.00 64.13 C ATOM 184 O VAL A 16 -11.338 -5.405 3.899 1.00 65.20 O ATOM 185 CB VAL A 16 -11.203 -4.941 7.187 1.00 35.12 C ATOM 186 CG1 VAL A 16 -10.875 -6.394 6.881 1.00 61.32 C ATOM 187 CG2 VAL A 16 -10.252 -4.380 8.232 1.00 5.45 C ATOM 0 H VAL A 16 -11.868 -2.533 7.108 1.00 25.52 H new ATOM 0 HA VAL A 16 -10.116 -3.977 5.591 1.00 13.04 H new ATOM 0 HB VAL A 16 -12.215 -4.899 7.590 1.00 35.12 H new ATOM 0 HG11 VAL A 16 -10.915 -6.977 7.801 1.00 61.32 H new ATOM 0 HG12 VAL A 16 -11.600 -6.789 6.169 1.00 61.32 H new ATOM 0 HG13 VAL A 16 -9.875 -6.459 6.453 1.00 61.32 H new ATOM 0 HG21 VAL A 16 -10.300 -4.991 9.133 1.00 5.45 H new ATOM 0 HG22 VAL A 16 -9.235 -4.389 7.841 1.00 5.45 H new ATOM 0 HG23 VAL A 16 -10.539 -3.356 8.473 1.00 5.45 H new HETATM 197 N DBU A 17 -13.255 -4.747 4.887 1.00 34.11 N HETATM 198 CA DBU A 17 -14.018 -5.390 3.958 1.00 35.15 C HETATM 199 CB DBU A 17 -14.984 -6.241 4.341 1.00 3.11 C HETATM 200 CG DBU A 17 -15.212 -6.472 5.806 1.00 24.43 C HETATM 201 C DBU A 17 -13.765 -5.140 2.482 1.00 23.24 C HETATM 202 O DBU A 17 -13.853 -6.048 1.656 1.00 63.41 O HETATM 0 HG3 DBU A 17 -14.303 -6.870 6.257 1.00 24.43 H new HETATM 0 HG2 DBU A 17 -15.473 -5.529 6.287 1.00 24.43 H new HETATM 0 HG1 DBU A 17 -16.026 -7.185 5.940 1.00 24.43 H new HETATM 0 HB DBU A 17 -15.593 -6.756 3.599 1.00 3.11 H new HETATM 0 H DBU A 17 -13.416 -4.911 5.881 1.00 34.11 H new ATOM 208 N VAL A 18 -13.478 -3.885 2.150 1.00 33.41 N ATOM 209 CA VAL A 18 -13.245 -3.496 0.765 1.00 42.43 C ATOM 210 C VAL A 18 -11.904 -4.022 0.264 1.00 14.02 C ATOM 211 O VAL A 18 -11.812 -4.595 -0.823 1.00 11.40 O ATOM 212 CB VAL A 18 -13.277 -1.965 0.599 1.00 2.44 C ATOM 213 CG1 VAL A 18 -12.704 -1.561 -0.751 1.00 22.14 C ATOM 214 CG2 VAL A 18 -14.696 -1.441 0.764 1.00 44.03 C ATOM 0 H VAL A 18 -13.401 -3.121 2.821 1.00 33.41 H new ATOM 0 HA VAL A 18 -14.048 -3.935 0.174 1.00 42.43 H new ATOM 0 HB VAL A 18 -12.657 -1.520 1.377 1.00 2.44 H new ATOM 0 HG11 VAL A 18 -12.735 -0.476 -0.850 1.00 22.14 H new ATOM 0 HG12 VAL A 18 -11.672 -1.903 -0.825 1.00 22.14 H new ATOM 0 HG13 VAL A 18 -13.294 -2.015 -1.547 1.00 22.14 H new ATOM 0 HG21 VAL A 18 -14.700 -0.358 0.644 1.00 44.03 H new ATOM 0 HG22 VAL A 18 -15.341 -1.892 0.010 1.00 44.03 H new ATOM 0 HG23 VAL A 18 -15.065 -1.697 1.757 1.00 44.03 H new HETATM 224 N DAL A 19 -10.867 -3.827 1.061 1.00 41.24 N HETATM 225 CA DAL A 19 -9.533 -4.276 0.697 1.00 40.21 C HETATM 226 CB DAL A 19 -9.028 -3.489 -0.508 1.00 52.15 C HETATM 227 C DAL A 19 -9.520 -5.770 0.379 1.00 33.53 C HETATM 228 O DAL A 19 -9.037 -6.192 -0.671 1.00 23.02 O HETATM 0 HB3 DAL A 19 -9.701 -3.644 -1.352 1.00 52.15 H new HETATM 0 HB2 DAL A 19 -8.994 -2.428 -0.261 1.00 52.15 H new HETATM 0 HA DAL A 19 -8.875 -4.102 1.548 1.00 40.21 H new ATOM 233 N ALA A 20 -10.054 -6.566 1.301 1.00 41.33 N ATOM 234 CA ALA A 20 -10.104 -8.012 1.125 1.00 14.12 C ATOM 235 C ALA A 20 -10.955 -8.389 -0.083 1.00 11.11 C ATOM 236 O ALA A 20 -11.084 -9.566 -0.421 1.00 2.44 O ATOM 237 CB ALA A 20 -10.645 -8.678 2.382 1.00 2.41 C ATOM 0 H ALA A 20 -10.458 -6.233 2.177 1.00 41.33 H new ATOM 0 HA ALA A 20 -9.089 -8.367 0.947 1.00 14.12 H new ATOM 0 HB1 ALA A 20 -10.677 -9.758 2.237 1.00 2.41 H new ATOM 0 HB2 ALA A 20 -9.996 -8.444 3.226 1.00 2.41 H new ATOM 0 HB3 ALA A 20 -11.650 -8.309 2.585 1.00 2.41 H new ATOM 243 N SER A 21 -11.535 -7.383 -0.730 1.00 3.21 N ATOM 244 CA SER A 21 -12.377 -7.610 -1.898 1.00 53.42 C ATOM 245 C SER A 21 -11.535 -7.697 -3.167 1.00 64.40 C ATOM 246 O SER A 21 -11.701 -8.612 -3.975 1.00 71.10 O ATOM 247 CB SER A 21 -13.409 -6.488 -2.034 1.00 73.54 C ATOM 248 OG SER A 21 -13.994 -6.178 -0.781 1.00 62.33 O ATOM 0 H SER A 21 -11.437 -6.403 -0.465 1.00 3.21 H new ATOM 0 HA SER A 21 -12.896 -8.559 -1.762 1.00 53.42 H new ATOM 0 HB2 SER A 21 -12.932 -5.599 -2.446 1.00 73.54 H new ATOM 0 HB3 SER A 21 -14.186 -6.788 -2.737 1.00 73.54 H new ATOM 0 HG SER A 21 -13.411 -6.496 -0.060 1.00 62.33 H new ATOM 254 N LEU A 22 -10.629 -6.740 -3.336 1.00 13.04 N ATOM 255 CA LEU A 22 -9.759 -6.707 -4.506 1.00 21.41 C ATOM 256 C LEU A 22 -8.291 -6.732 -4.093 1.00 64.24 C ATOM 257 O LEU A 22 -7.503 -7.527 -4.608 1.00 35.45 O ATOM 258 CB LEU A 22 -10.044 -5.460 -5.344 1.00 12.35 C ATOM 259 CG LEU A 22 -11.512 -5.045 -5.452 1.00 71.31 C ATOM 260 CD1 LEU A 22 -11.686 -3.969 -6.512 1.00 42.13 C ATOM 261 CD2 LEU A 22 -12.385 -6.252 -5.766 1.00 41.41 C ATOM 0 H LEU A 22 -10.478 -5.976 -2.677 1.00 13.04 H new ATOM 0 HA LEU A 22 -9.964 -7.594 -5.106 1.00 21.41 H new ATOM 0 HB2 LEU A 22 -9.482 -4.627 -4.922 1.00 12.35 H new ATOM 0 HB3 LEU A 22 -9.659 -5.627 -6.350 1.00 12.35 H new ATOM 0 HG LEU A 22 -11.825 -4.634 -4.492 1.00 71.31 H new ATOM 0 HD11 LEU A 22 -12.737 -3.686 -6.575 1.00 42.13 H new ATOM 0 HD12 LEU A 22 -11.091 -3.096 -6.245 1.00 42.13 H new ATOM 0 HD13 LEU A 22 -11.355 -4.352 -7.477 1.00 42.13 H new ATOM 0 HD21 LEU A 22 -13.426 -5.939 -5.839 1.00 41.41 H new ATOM 0 HD22 LEU A 22 -12.071 -6.692 -6.713 1.00 41.41 H new ATOM 0 HD23 LEU A 22 -12.284 -6.991 -4.971 1.00 41.41 H new ATOM 273 N CYS A 23 -7.929 -5.858 -3.161 1.00 4.42 N ATOM 274 CA CYS A 23 -6.556 -5.779 -2.677 1.00 23.31 C ATOM 275 C CYS A 23 -5.835 -7.110 -2.869 1.00 25.42 C ATOM 276 O CYS A 23 -6.292 -8.163 -2.423 1.00 52.20 O ATOM 277 CB CYS A 23 -6.535 -5.384 -1.199 1.00 34.31 C ATOM 278 SG CYS A 23 -7.321 -3.779 -0.848 1.00 3.53 S ATOM 0 H CYS A 23 -8.568 -5.193 -2.725 1.00 4.42 H new ATOM 0 HA CYS A 23 -6.036 -5.016 -3.257 1.00 23.31 H new ATOM 0 HB2 CYS A 23 -7.039 -6.158 -0.620 1.00 34.31 H new ATOM 0 HB3 CYS A 23 -5.501 -5.353 -0.857 1.00 34.31 H new ATOM 283 N PRO A 24 -4.679 -7.065 -3.548 1.00 40.43 N ATOM 284 CA PRO A 24 -3.869 -8.257 -3.814 1.00 72.24 C ATOM 285 C PRO A 24 -3.660 -9.106 -2.565 1.00 71.52 C ATOM 286 O PRO A 24 -3.331 -8.585 -1.499 1.00 14.13 O ATOM 287 CB PRO A 24 -2.536 -7.680 -4.298 1.00 75.42 C ATOM 288 CG PRO A 24 -2.885 -6.349 -4.868 1.00 5.55 C ATOM 289 CD PRO A 24 -4.074 -5.845 -4.109 1.00 4.34 C ATOM 0 HA PRO A 24 -4.347 -8.922 -4.533 1.00 72.24 H new ATOM 0 HB2 PRO A 24 -1.824 -7.585 -3.478 1.00 75.42 H new ATOM 0 HB3 PRO A 24 -2.075 -8.323 -5.047 1.00 75.42 H new ATOM 0 HG2 PRO A 24 -2.047 -5.658 -4.775 1.00 5.55 H new ATOM 0 HG3 PRO A 24 -3.113 -6.432 -5.931 1.00 5.55 H new ATOM 0 HD2 PRO A 24 -3.781 -5.147 -3.325 1.00 4.34 H new ATOM 0 HD3 PRO A 24 -4.770 -5.317 -4.761 1.00 4.34 H new HETATM 297 N DBB A 25 -3.851 -10.408 -2.705 1.00 11.43 N HETATM 298 CA DBB A 25 -3.693 -11.330 -1.593 1.00 72.41 C HETATM 299 C DBB A 25 -5.023 -11.581 -0.908 1.00 14.15 C HETATM 300 O DBB A 25 -5.093 -12.335 0.069 1.00 63.34 O HETATM 301 CB DBB A 25 -3.098 -12.671 -2.071 1.00 30.41 C HETATM 302 CG DBB A 25 -1.574 -12.589 -1.985 1.00 71.33 C HETATM 0 HG3 DBB A 25 -1.217 -11.778 -2.620 1.00 71.33 H new HETATM 0 HG2 DBB A 25 -1.277 -12.399 -0.953 1.00 71.33 H new HETATM 0 HG1 DBB A 25 -1.139 -13.531 -2.320 1.00 71.33 H new HETATM 0 HB2 DBB A 25 -3.408 -12.878 -3.095 1.00 30.41 H new HETATM 0 HA DBB A 25 -3.007 -10.873 -0.880 1.00 72.41 H new HETATM 309 N DBU A 26 -6.072 -10.936 -1.404 1.00 55.31 N HETATM 310 CA DBU A 26 -7.290 -11.072 -0.807 1.00 12.12 C HETATM 311 CB DBU A 26 -7.772 -10.102 -0.013 1.00 63.32 C HETATM 312 CG DBU A 26 -6.951 -8.865 0.205 1.00 24.34 C HETATM 313 C DBU A 26 -8.099 -12.335 -1.042 1.00 60.33 C HETATM 314 O DBU A 26 -8.970 -12.694 -0.250 1.00 21.54 O HETATM 0 HG3 DBU A 26 -5.996 -9.137 0.655 1.00 24.34 H new HETATM 0 HG2 DBU A 26 -6.774 -8.372 -0.751 1.00 24.34 H new HETATM 0 HG1 DBU A 26 -7.485 -8.186 0.870 1.00 24.34 H new HETATM 0 HB DBU A 26 -8.745 -10.212 0.466 1.00 63.32 H new ATOM 320 N LYS A 27 -7.826 -12.995 -2.163 1.00 2.11 N ATOM 321 CA LYS A 27 -8.548 -14.206 -2.534 1.00 30.12 C ATOM 322 C LYS A 27 -7.613 -15.411 -2.560 1.00 2.21 C ATOM 323 O LYS A 27 -7.998 -16.500 -2.987 1.00 12.42 O ATOM 324 CB LYS A 27 -9.210 -14.031 -3.903 1.00 3.14 C ATOM 325 CG LYS A 27 -8.218 -13.886 -5.044 1.00 2.54 C ATOM 326 CD LYS A 27 -7.833 -15.236 -5.623 1.00 60.25 C ATOM 327 CE LYS A 27 -7.446 -15.123 -7.090 1.00 74.42 C ATOM 328 NZ LYS A 27 -8.635 -14.916 -7.963 1.00 12.43 N ATOM 0 H LYS A 27 -7.109 -12.711 -2.831 1.00 2.11 H new ATOM 0 HA LYS A 27 -9.319 -14.383 -1.784 1.00 30.12 H new ATOM 0 HB2 LYS A 27 -9.853 -14.889 -4.099 1.00 3.14 H new ATOM 0 HB3 LYS A 27 -9.852 -13.151 -3.877 1.00 3.14 H new ATOM 0 HG2 LYS A 27 -8.651 -13.264 -5.827 1.00 2.54 H new ATOM 0 HG3 LYS A 27 -7.324 -13.374 -4.687 1.00 2.54 H new ATOM 0 HD2 LYS A 27 -7.000 -15.652 -5.057 1.00 60.25 H new ATOM 0 HD3 LYS A 27 -8.667 -15.930 -5.518 1.00 60.25 H new ATOM 0 HE2 LYS A 27 -6.751 -14.293 -7.219 1.00 74.42 H new ATOM 0 HE3 LYS A 27 -6.922 -16.028 -7.398 1.00 74.42 H new ATOM 0 HZ1 LYS A 27 -8.370 -15.080 -8.955 1.00 12.43 H new ATOM 0 HZ2 LYS A 27 -9.386 -15.582 -7.691 1.00 12.43 H new ATOM 0 HZ3 LYS A 27 -8.981 -13.941 -7.853 1.00 12.43 H new ATOM 342 N CYS A 28 -6.383 -15.209 -2.100 1.00 23.24 N ATOM 343 CA CYS A 28 -5.392 -16.279 -2.069 1.00 14.31 C ATOM 344 C CYS A 28 -5.517 -17.098 -0.788 1.00 24.42 C ATOM 345 O CYS A 28 -4.605 -17.113 0.041 1.00 50.23 O ATOM 346 CB CYS A 28 -3.981 -15.699 -2.182 1.00 11.45 C ATOM 347 SG CYS A 28 -3.724 -14.176 -1.215 1.00 42.24 S ATOM 0 H CYS A 28 -6.048 -14.314 -1.743 1.00 23.24 H new ATOM 0 HA CYS A 28 -5.576 -16.936 -2.919 1.00 14.31 H new ATOM 0 HB2 CYS A 28 -3.263 -16.451 -1.854 1.00 11.45 H new ATOM 0 HB3 CYS A 28 -3.768 -15.491 -3.231 1.00 11.45 H new HETATM 352 N DBB A 29 -6.643 -17.775 -0.635 1.00 2.41 N HETATM 353 CA DBB A 29 -6.895 -18.589 0.542 1.00 74.43 C HETATM 354 C DBB A 29 -7.864 -17.894 1.481 1.00 64.32 C HETATM 355 O DBB A 29 -8.556 -18.545 2.264 1.00 45.22 O HETATM 356 CB DBB A 29 -7.462 -19.969 0.145 1.00 44.11 C HETATM 357 CG DBB A 29 -7.021 -20.997 1.186 1.00 21.33 C HETATM 0 HG3 DBB A 29 -5.932 -21.039 1.217 1.00 21.33 H new HETATM 0 HG2 DBB A 29 -7.401 -20.709 2.166 1.00 21.33 H new HETATM 0 HG1 DBB A 29 -7.415 -21.978 0.918 1.00 21.33 H new HETATM 0 HB2 DBB A 29 -7.103 -20.255 -0.844 1.00 44.11 H new HETATM 0 HA DBB A 29 -5.944 -18.731 1.055 1.00 74.43 H new ATOM 364 N SER A 30 -7.898 -16.567 1.415 1.00 21.23 N ATOM 365 CA SER A 30 -8.768 -15.781 2.282 1.00 31.44 C ATOM 366 C SER A 30 -10.236 -16.028 1.946 1.00 3.43 C ATOM 367 O SER A 30 -11.011 -16.474 2.792 1.00 11.22 O ATOM 368 CB SER A 30 -8.446 -14.292 2.149 1.00 4.21 C ATOM 369 OG SER A 30 -7.494 -14.066 1.124 1.00 40.33 O ATOM 0 H SER A 30 -7.333 -16.014 0.770 1.00 21.23 H new ATOM 0 HA SER A 30 -8.591 -16.092 3.311 1.00 31.44 H new ATOM 0 HB2 SER A 30 -9.359 -13.737 1.931 1.00 4.21 H new ATOM 0 HB3 SER A 30 -8.062 -13.914 3.096 1.00 4.21 H new ATOM 0 HG SER A 30 -7.070 -13.192 1.258 1.00 40.33 H new ATOM 375 N ARG A 31 -10.610 -15.733 0.705 1.00 25.44 N ATOM 376 CA ARG A 31 -11.984 -15.921 0.257 1.00 61.24 C ATOM 377 C ARG A 31 -12.045 -16.901 -0.912 1.00 12.23 C ATOM 378 O ARG A 31 -12.770 -16.681 -1.883 1.00 22.12 O ATOM 379 CB ARG A 31 -12.596 -14.581 -0.155 1.00 31.00 C ATOM 380 CG ARG A 31 -11.839 -13.883 -1.273 1.00 60.31 C ATOM 381 CD ARG A 31 -12.608 -12.682 -1.801 1.00 65.12 C ATOM 382 NE ARG A 31 -13.915 -13.059 -2.331 1.00 51.14 N ATOM 383 CZ ARG A 31 -15.011 -13.154 -1.586 1.00 42.53 C ATOM 384 NH1 ARG A 31 -14.956 -12.900 -0.286 1.00 52.31 N ATOM 385 NH2 ARG A 31 -16.164 -13.502 -2.142 1.00 33.12 N ATOM 0 H ARG A 31 -9.981 -15.363 -0.007 1.00 25.44 H new ATOM 0 HA ARG A 31 -12.557 -16.335 1.087 1.00 61.24 H new ATOM 0 HB2 ARG A 31 -13.626 -14.744 -0.472 1.00 31.00 H new ATOM 0 HB3 ARG A 31 -12.630 -13.924 0.714 1.00 31.00 H new ATOM 0 HG2 ARG A 31 -10.864 -13.560 -0.908 1.00 60.31 H new ATOM 0 HG3 ARG A 31 -11.658 -14.586 -2.086 1.00 60.31 H new ATOM 0 HD2 ARG A 31 -12.738 -11.954 -1.000 1.00 65.12 H new ATOM 0 HD3 ARG A 31 -12.026 -12.195 -2.583 1.00 65.12 H new ATOM 0 HE ARG A 31 -13.991 -13.261 -3.328 1.00 51.14 H new ATOM 0 HH11 ARG A 31 -14.071 -12.631 0.144 1.00 52.31 H new ATOM 0 HH12 ARG A 31 -15.799 -12.974 0.284 1.00 52.31 H new ATOM 0 HH21 ARG A 31 -16.210 -13.697 -3.142 1.00 33.12 H new ATOM 0 HH22 ARG A 31 -17.005 -13.575 -1.569 1.00 33.12 H new ATOM 399 N CYS A 32 -11.280 -17.982 -0.811 1.00 63.31 N ATOM 400 CA CYS A 32 -11.245 -18.996 -1.859 1.00 14.43 C ATOM 401 C CYS A 32 -12.424 -19.956 -1.725 1.00 63.12 C ATOM 402 O CYS A 32 -12.284 -21.159 -1.945 1.00 22.31 O ATOM 403 CB CYS A 32 -9.930 -19.774 -1.801 1.00 64.21 C ATOM 404 SG CYS A 32 -9.274 -20.004 -0.117 1.00 14.41 S ATOM 0 H CYS A 32 -10.675 -18.179 -0.014 1.00 63.31 H new ATOM 0 HA CYS A 32 -11.318 -18.491 -2.822 1.00 14.43 H new ATOM 0 HB2 CYS A 32 -10.079 -20.752 -2.258 1.00 64.21 H new ATOM 0 HB3 CYS A 32 -9.185 -19.252 -2.401 1.00 64.21 H new TER 409 CYS A 32