USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 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 2 DBU H : 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 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 7 DAL H : 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= 0.0164 USER MOD Single : A 21 SER OG : rot 33:sc= -0.244 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -77:sc= -0.34 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -28.424 8.752 18.531 1.00 11.35 C HETATM 2 C3 2KT A 1 -27.209 8.942 18.144 1.00 21.03 C HETATM 3 C2 2KT A 1 -26.597 7.879 17.806 1.00 74.32 C HETATM 4 O3 2KT A 1 -27.085 7.087 16.995 1.00 33.14 O HETATM 5 C1 2KT A 1 -25.398 7.599 18.332 1.00 4.33 C HETATM 6 O1 2KT A 1 -25.369 6.995 19.409 1.00 21.35 O HETATM 0 H43 2KT A 1 -28.996 8.297 17.723 1.00 11.35 H new HETATM 0 H42 2KT A 1 -28.431 8.090 19.397 1.00 11.35 H new HETATM 0 H41 2KT A 1 -28.874 9.708 18.801 1.00 11.35 H new HETATM 0 H32 2KT A 1 -27.212 9.630 17.299 1.00 21.03 H new HETATM 0 H31 2KT A 1 -26.655 9.427 18.948 1.00 21.03 H new HETATM 12 N DBU A 2 -24.304 7.980 17.682 1.00 0.25 N HETATM 13 CA DBU A 2 -23.078 7.674 18.193 1.00 64.02 C HETATM 14 CB DBU A 2 -22.485 8.491 19.078 1.00 34.55 C HETATM 15 CG DBU A 2 -23.194 9.745 19.500 1.00 62.41 C HETATM 16 C DBU A 2 -22.381 6.400 17.747 1.00 54.40 C HETATM 17 O DBU A 2 -21.918 5.593 18.553 1.00 72.13 O HETATM 0 HG3 DBU A 2 -23.374 10.373 18.627 1.00 62.41 H new HETATM 0 HG2 DBU A 2 -24.146 9.486 19.963 1.00 62.41 H new HETATM 0 HG1 DBU A 2 -22.578 10.288 20.217 1.00 62.41 H new HETATM 0 HB DBU A 2 -21.503 8.247 19.484 1.00 34.55 H new ATOM 23 N PRO A 3 -22.333 6.196 16.422 1.00 31.12 N ATOM 24 CA PRO A 3 -21.728 5.001 15.827 1.00 23.22 C ATOM 25 C PRO A 3 -20.211 4.980 15.984 1.00 31.25 C ATOM 26 O PRO A 3 -19.477 4.898 15.000 1.00 3.24 O ATOM 27 CB PRO A 3 -22.111 5.108 14.349 1.00 64.30 C ATOM 28 CG PRO A 3 -22.318 6.564 14.116 1.00 51.42 C ATOM 29 CD PRO A 3 -22.865 7.116 15.403 1.00 35.01 C ATOM 0 HA PRO A 3 -22.076 4.086 16.307 1.00 23.22 H new ATOM 0 HB2 PRO A 3 -21.324 4.712 13.707 1.00 64.30 H new ATOM 0 HB3 PRO A 3 -23.016 4.540 14.132 1.00 64.30 H new ATOM 0 HG2 PRO A 3 -21.381 7.053 13.848 1.00 51.42 H new ATOM 0 HG3 PRO A 3 -23.012 6.733 13.293 1.00 51.42 H new ATOM 0 HD2 PRO A 3 -22.534 8.140 15.574 1.00 35.01 H new ATOM 0 HD3 PRO A 3 -23.955 7.129 15.403 1.00 35.01 H new ATOM 37 N ALA A 4 -19.749 5.053 17.228 1.00 3.53 N ATOM 38 CA ALA A 4 -18.319 5.040 17.514 1.00 54.31 C ATOM 39 C ALA A 4 -17.723 6.439 17.396 1.00 32.23 C ATOM 40 O ALA A 4 -17.259 7.010 18.389 1.00 33.41 O ATOM 41 CB ALA A 4 -17.603 4.078 16.578 1.00 40.53 C ATOM 0 H ALA A 4 -20.344 5.122 18.054 1.00 3.53 H new ATOM 0 HA ALA A 4 -18.181 4.701 18.541 1.00 54.31 H new ATOM 0 HB1 ALA A 4 -16.536 4.078 16.802 1.00 40.53 H new ATOM 0 HB2 ALA A 4 -18.002 3.073 16.714 1.00 40.53 H new ATOM 0 HB3 ALA A 4 -17.757 4.393 15.546 1.00 40.53 H new HETATM 47 N DBU A 5 -17.737 6.983 16.185 1.00 74.40 N HETATM 48 CA DBU A 5 -17.192 8.217 15.996 1.00 41.42 C HETATM 49 CB DBU A 5 -17.903 9.324 16.261 1.00 14.33 C HETATM 50 CG DBU A 5 -19.308 9.182 16.771 1.00 3.41 C HETATM 51 C DBU A 5 -15.770 8.333 15.476 1.00 61.52 C HETATM 52 O DBU A 5 -15.537 8.376 14.263 1.00 21.22 O HETATM 0 HG3 DBU A 5 -19.908 8.641 16.039 1.00 3.41 H new HETATM 0 HG2 DBU A 5 -19.300 8.631 17.712 1.00 3.41 H new HETATM 0 HG1 DBU A 5 -19.738 10.170 16.933 1.00 3.41 H new HETATM 0 HB DBU A 5 -17.467 10.311 16.108 1.00 14.33 H new HETATM 58 N DBU A 6 -14.822 8.414 16.402 1.00 1.51 N HETATM 59 CA DBU A 6 -13.524 8.586 16.023 1.00 61.25 C HETATM 60 CB DBU A 6 -12.738 9.467 16.662 1.00 71.43 C HETATM 61 CG DBU A 6 -13.309 10.259 17.801 1.00 21.34 C HETATM 62 C DBU A 6 -12.973 7.774 14.864 1.00 64.21 C HETATM 63 O DBU A 6 -12.369 8.309 13.932 1.00 15.44 O HETATM 0 HG3 DBU A 6 -14.151 10.853 17.445 1.00 21.34 H new HETATM 0 HG2 DBU A 6 -13.649 9.579 18.583 1.00 21.34 H new HETATM 0 HG1 DBU A 6 -12.543 10.921 18.204 1.00 21.34 H new HETATM 0 HB DBU A 6 -11.700 9.605 16.358 1.00 71.43 H new HETATM 0 H DBU A 6 -15.203 8.957 17.177 1.00 1.51 H new HETATM 69 N DAL A 7 -13.154 6.466 14.941 1.00 54.30 N HETATM 70 CA DAL A 7 -12.642 5.565 13.922 1.00 55.15 C HETATM 71 CB DAL A 7 -13.660 5.422 12.794 1.00 65.13 C HETATM 72 C DAL A 7 -12.325 4.190 14.508 1.00 54.10 C HETATM 73 O DAL A 7 -11.155 3.805 14.593 1.00 43.32 O HETATM 0 HB3 DAL A 7 -14.591 5.020 13.193 1.00 65.13 H new HETATM 0 HB2 DAL A 7 -13.848 6.398 12.348 1.00 65.13 H new HETATM 0 HA DAL A 7 -11.718 5.990 13.529 1.00 55.15 H new HETATM 78 N DHA A 8 -13.372 3.472 14.908 1.00 72.41 N HETATM 79 CA DHA A 8 -13.211 2.224 15.452 1.00 22.22 C HETATM 80 CB DHA A 8 -12.698 2.091 16.681 1.00 30.40 C HETATM 81 C DHA A 8 -13.553 1.077 14.703 1.00 61.33 C HETATM 82 O DHA A 8 -12.988 0.813 13.642 1.00 64.35 O HETATM 0 HB2 DHA A 8 -12.570 1.099 17.114 1.00 30.40 H new HETATM 0 HB1 DHA A 8 -12.408 2.975 17.249 1.00 30.40 H new ATOM 86 N TRP A 9 -14.574 0.370 15.174 1.00 63.00 N ATOM 87 CA TRP A 9 -15.101 -0.784 14.454 1.00 11.14 C ATOM 88 C TRP A 9 -15.580 -0.385 13.063 1.00 72.21 C ATOM 89 O TRP A 9 -15.399 -1.127 12.096 1.00 12.33 O ATOM 90 CB TRP A 9 -16.249 -1.419 15.240 1.00 73.51 C ATOM 91 CG TRP A 9 -15.796 -2.154 16.465 1.00 63.52 C ATOM 92 CD1 TRP A 9 -16.201 -1.934 17.750 1.00 0.32 C ATOM 93 CD2 TRP A 9 -14.849 -3.227 16.519 1.00 21.12 C ATOM 94 NE1 TRP A 9 -15.563 -2.805 18.600 1.00 11.44 N ATOM 95 CE2 TRP A 9 -14.729 -3.609 17.870 1.00 51.02 C ATOM 96 CE3 TRP A 9 -14.092 -3.903 15.558 1.00 35.55 C ATOM 97 CZ2 TRP A 9 -13.883 -4.635 18.281 1.00 63.35 C ATOM 98 CZ3 TRP A 9 -13.253 -4.922 15.968 1.00 44.32 C ATOM 99 CH2 TRP A 9 -13.154 -5.280 17.319 1.00 63.43 C ATOM 0 H TRP A 9 -15.053 0.575 16.051 1.00 63.00 H new ATOM 0 HA TRP A 9 -14.297 -1.512 14.346 1.00 11.14 H new ATOM 0 HB2 TRP A 9 -16.954 -0.641 15.532 1.00 73.51 H new ATOM 0 HB3 TRP A 9 -16.787 -2.109 14.590 1.00 73.51 H new ATOM 0 HD1 TRP A 9 -16.918 -1.185 18.054 1.00 0.32 H new ATOM 0 HE1 TRP A 9 -15.690 -2.846 19.611 1.00 11.44 H new ATOM 0 HE3 TRP A 9 -14.161 -3.634 14.514 1.00 35.55 H new ATOM 0 HZ2 TRP A 9 -13.805 -4.912 19.322 1.00 63.35 H new ATOM 0 HZ3 TRP A 9 -12.663 -5.452 15.234 1.00 44.32 H new ATOM 0 HH2 TRP A 9 -12.489 -6.081 17.607 1.00 63.43 H new ATOM 110 N THR A 10 -16.192 0.791 12.967 1.00 75.13 N ATOM 111 CA THR A 10 -16.698 1.287 11.693 1.00 13.42 C ATOM 112 C THR A 10 -15.575 1.427 10.672 1.00 30.02 C ATOM 113 O THR A 10 -15.629 0.841 9.591 1.00 63.43 O ATOM 114 CB THR A 10 -17.398 2.650 11.859 1.00 20.43 C ATOM 115 OG1 THR A 10 -18.148 2.670 13.079 1.00 72.52 O ATOM 116 CG2 THR A 10 -18.323 2.930 10.684 1.00 22.33 C ATOM 0 H THR A 10 -16.349 1.418 13.756 1.00 75.13 H new ATOM 0 HA THR A 10 -17.422 0.556 11.334 1.00 13.42 H new ATOM 0 HB THR A 10 -16.633 3.425 11.891 1.00 20.43 H new ATOM 0 HG1 THR A 10 -18.588 3.540 13.178 1.00 72.52 H new ATOM 0 HG21 THR A 10 -18.806 3.897 10.823 1.00 22.33 H new ATOM 0 HG22 THR A 10 -17.744 2.943 9.760 1.00 22.33 H new ATOM 0 HG23 THR A 10 -19.083 2.150 10.625 1.00 22.33 H new ATOM 124 N CYS A 11 -14.557 2.206 11.022 1.00 13.41 N ATOM 125 CA CYS A 11 -13.420 2.423 10.136 1.00 2.33 C ATOM 126 C CYS A 11 -12.805 1.095 9.706 1.00 63.23 C ATOM 127 O CYS A 11 -12.364 0.944 8.566 1.00 62.11 O ATOM 128 CB CYS A 11 -12.364 3.286 10.830 1.00 23.11 C ATOM 129 SG CYS A 11 -12.917 4.980 11.205 1.00 11.53 S ATOM 0 H CYS A 11 -14.496 2.698 11.914 1.00 13.41 H new ATOM 0 HA CYS A 11 -13.777 2.943 9.247 1.00 2.33 H new ATOM 0 HB2 CYS A 11 -12.065 2.799 11.758 1.00 23.11 H new ATOM 0 HB3 CYS A 11 -11.478 3.336 10.197 1.00 23.11 H new ATOM 134 N ILE A 12 -12.779 0.136 10.625 1.00 71.32 N ATOM 135 CA ILE A 12 -12.220 -1.180 10.340 1.00 3.10 C ATOM 136 C ILE A 12 -13.004 -1.884 9.238 1.00 34.14 C ATOM 137 O ILE A 12 -12.516 -2.029 8.113 1.00 54.15 O ATOM 138 CB ILE A 12 -12.208 -2.071 11.596 1.00 0.33 C ATOM 139 CG1 ILE A 12 -11.004 -1.732 12.477 1.00 3.22 C ATOM 140 CG2 ILE A 12 -12.187 -3.540 11.203 1.00 21.33 C ATOM 141 CD1 ILE A 12 -11.210 -2.066 13.938 1.00 73.42 C ATOM 0 H ILE A 12 -13.138 0.245 11.573 1.00 71.32 H new ATOM 0 HA ILE A 12 -11.194 -1.021 10.008 1.00 3.10 H new ATOM 0 HB ILE A 12 -13.117 -1.881 12.167 1.00 0.33 H new ATOM 0 HG12 ILE A 12 -10.132 -2.272 12.109 1.00 3.22 H new ATOM 0 HG13 ILE A 12 -10.784 -0.669 12.383 1.00 3.22 H new ATOM 0 HG21 ILE A 12 -12.179 -4.157 12.102 1.00 21.33 H new ATOM 0 HG22 ILE A 12 -13.073 -3.771 10.612 1.00 21.33 H new ATOM 0 HG23 ILE A 12 -11.294 -3.746 10.613 1.00 21.33 H new ATOM 0 HD11 ILE A 12 -10.316 -1.799 14.502 1.00 73.42 H new ATOM 0 HD12 ILE A 12 -12.062 -1.506 14.323 1.00 73.42 H new ATOM 0 HD13 ILE A 12 -11.400 -3.134 14.044 1.00 73.42 H new HETATM 153 N DBU A 13 -14.216 -2.316 9.567 1.00 32.52 N HETATM 154 CA DBU A 13 -14.966 -2.983 8.644 1.00 42.31 C HETATM 155 CB DBU A 13 -15.541 -4.156 8.952 1.00 0.20 C HETATM 156 CG DBU A 13 -15.348 -4.722 10.328 1.00 31.32 C HETATM 157 C DBU A 13 -15.142 -2.389 7.258 1.00 52.43 C HETATM 158 O DBU A 13 -15.148 -3.101 6.254 1.00 12.31 O HETATM 0 HG3 DBU A 13 -14.285 -4.883 10.509 1.00 31.32 H new HETATM 0 HG2 DBU A 13 -15.740 -4.023 11.067 1.00 31.32 H new HETATM 0 HG1 DBU A 13 -15.878 -5.671 10.409 1.00 31.32 H new HETATM 0 HB DBU A 13 -16.139 -4.689 8.213 1.00 0.20 H new HETATM 0 H DBU A 13 -14.088 -2.708 10.500 1.00 32.52 H new ATOM 164 N ALA A 14 -15.319 -1.072 7.212 1.00 33.30 N ATOM 165 CA ALA A 14 -15.534 -0.374 5.951 1.00 44.32 C ATOM 166 C ALA A 14 -14.300 -0.460 5.059 1.00 43.30 C ATOM 167 O ALA A 14 -14.405 -0.714 3.860 1.00 61.11 O ATOM 168 CB ALA A 14 -15.901 1.080 6.209 1.00 45.34 C ATOM 0 H ALA A 14 -15.318 -0.468 8.034 1.00 33.30 H new ATOM 0 HA ALA A 14 -16.360 -0.859 5.431 1.00 44.32 H new ATOM 0 HB1 ALA A 14 -16.059 1.590 5.258 1.00 45.34 H new ATOM 0 HB2 ALA A 14 -16.815 1.125 6.801 1.00 45.34 H new ATOM 0 HB3 ALA A 14 -15.092 1.568 6.753 1.00 45.34 H new ATOM 174 N GLY A 15 -13.130 -0.245 5.653 1.00 65.11 N ATOM 175 CA GLY A 15 -11.892 -0.302 4.897 1.00 73.14 C ATOM 176 C GLY A 15 -11.533 -1.714 4.478 1.00 54.14 C ATOM 177 O GLY A 15 -11.200 -1.960 3.318 1.00 1.53 O ATOM 0 H GLY A 15 -13.017 -0.032 6.644 1.00 65.11 H new ATOM 0 HA2 GLY A 15 -11.982 0.325 4.010 1.00 73.14 H new ATOM 0 HA3 GLY A 15 -11.083 0.112 5.499 1.00 73.14 H new ATOM 181 N VAL A 16 -11.600 -2.645 5.424 1.00 62.32 N ATOM 182 CA VAL A 16 -11.279 -4.040 5.147 1.00 24.31 C ATOM 183 C VAL A 16 -12.018 -4.540 3.911 1.00 43.32 C ATOM 184 O VAL A 16 -11.421 -5.176 3.036 1.00 75.43 O ATOM 185 CB VAL A 16 -11.631 -4.945 6.343 1.00 62.22 C ATOM 186 CG1 VAL A 16 -11.503 -6.411 5.959 1.00 62.40 C ATOM 187 CG2 VAL A 16 -10.746 -4.619 7.536 1.00 1.33 C ATOM 0 H VAL A 16 -11.874 -2.459 6.389 1.00 62.32 H new ATOM 0 HA VAL A 16 -10.205 -4.088 4.968 1.00 24.31 H new ATOM 0 HB VAL A 16 -12.667 -4.757 6.626 1.00 62.22 H new ATOM 0 HG11 VAL A 16 -11.755 -7.035 6.816 1.00 62.40 H new ATOM 0 HG12 VAL A 16 -12.183 -6.632 5.136 1.00 62.40 H new ATOM 0 HG13 VAL A 16 -10.479 -6.618 5.649 1.00 62.40 H new ATOM 0 HG21 VAL A 16 -11.008 -5.268 8.372 1.00 1.33 H new ATOM 0 HG22 VAL A 16 -9.701 -4.777 7.268 1.00 1.33 H new ATOM 0 HG23 VAL A 16 -10.893 -3.578 7.825 1.00 1.33 H new HETATM 197 N DBU A 17 -13.312 -4.249 3.845 1.00 43.34 N HETATM 198 CA DBU A 17 -14.046 -4.689 2.784 1.00 35.03 C HETATM 199 CB DBU A 17 -15.181 -5.379 2.981 1.00 24.45 C HETATM 200 CG DBU A 17 -15.629 -5.658 4.386 1.00 23.04 C HETATM 201 C DBU A 17 -13.569 -4.396 1.373 1.00 24.20 C HETATM 202 O DBU A 17 -13.704 -5.220 0.468 1.00 32.14 O HETATM 0 HG3 DBU A 17 -14.864 -6.237 4.903 1.00 23.04 H new HETATM 0 HG2 DBU A 17 -15.788 -4.716 4.911 1.00 23.04 H new HETATM 0 HG1 DBU A 17 -16.561 -6.223 4.365 1.00 23.04 H new HETATM 0 HB DBU A 17 -15.768 -5.731 2.133 1.00 24.45 H new HETATM 0 H DBU A 17 -13.624 -4.443 4.797 1.00 43.34 H new ATOM 208 N VAL A 18 -13.033 -3.195 1.182 1.00 12.44 N ATOM 209 CA VAL A 18 -12.563 -2.767 -0.130 1.00 1.54 C ATOM 210 C VAL A 18 -11.273 -3.484 -0.512 1.00 0.41 C ATOM 211 O VAL A 18 -11.137 -4.000 -1.623 1.00 14.54 O ATOM 212 CB VAL A 18 -12.324 -1.246 -0.171 1.00 44.44 C ATOM 213 CG1 VAL A 18 -11.523 -0.865 -1.407 1.00 44.41 C ATOM 214 CG2 VAL A 18 -13.647 -0.497 -0.132 1.00 74.24 C ATOM 0 H VAL A 18 -12.913 -2.501 1.920 1.00 12.44 H new ATOM 0 HA VAL A 18 -13.344 -3.024 -0.846 1.00 1.54 H new ATOM 0 HB VAL A 18 -11.747 -0.963 0.709 1.00 44.44 H new ATOM 0 HG11 VAL A 18 -11.364 0.213 -1.419 1.00 44.41 H new ATOM 0 HG12 VAL A 18 -10.559 -1.374 -1.387 1.00 44.41 H new ATOM 0 HG13 VAL A 18 -12.071 -1.161 -2.301 1.00 44.41 H new ATOM 0 HG21 VAL A 18 -13.459 0.576 -0.162 1.00 74.24 H new ATOM 0 HG22 VAL A 18 -14.253 -0.783 -0.992 1.00 74.24 H new ATOM 0 HG23 VAL A 18 -14.179 -0.747 0.786 1.00 74.24 H new HETATM 224 N DAL A 19 -10.327 -3.514 0.412 1.00 70.53 N HETATM 225 CA DAL A 19 -9.048 -4.162 0.170 1.00 32.33 C HETATM 226 CB DAL A 19 -8.270 -3.398 -0.896 1.00 65.31 C HETATM 227 C DAL A 19 -9.238 -5.613 -0.270 1.00 21.32 C HETATM 228 O DAL A 19 -8.681 -6.049 -1.277 1.00 21.02 O HETATM 0 HB3 DAL A 19 -8.844 -3.380 -1.823 1.00 65.31 H new HETATM 0 HB2 DAL A 19 -8.096 -2.377 -0.557 1.00 65.31 H new HETATM 0 HA DAL A 19 -8.486 -4.159 1.104 1.00 32.33 H new ATOM 233 N ALA A 20 -10.027 -6.356 0.499 1.00 34.01 N ATOM 234 CA ALA A 20 -10.292 -7.757 0.195 1.00 43.21 C ATOM 235 C ALA A 20 -11.007 -7.902 -1.144 1.00 32.32 C ATOM 236 O ALA A 20 -11.274 -9.015 -1.598 1.00 53.20 O ATOM 237 CB ALA A 20 -11.113 -8.392 1.307 1.00 74.44 C ATOM 0 H ALA A 20 -10.494 -6.011 1.338 1.00 34.01 H new ATOM 0 HA ALA A 20 -9.336 -8.276 0.124 1.00 43.21 H new ATOM 0 HB1 ALA A 20 -11.303 -9.438 1.067 1.00 74.44 H new ATOM 0 HB2 ALA A 20 -10.563 -8.330 2.246 1.00 74.44 H new ATOM 0 HB3 ALA A 20 -12.061 -7.864 1.406 1.00 74.44 H new ATOM 243 N SER A 21 -11.316 -6.772 -1.771 1.00 3.43 N ATOM 244 CA SER A 21 -12.005 -6.773 -3.056 1.00 22.52 C ATOM 245 C SER A 21 -11.013 -6.931 -4.204 1.00 45.40 C ATOM 246 O SER A 21 -11.206 -7.754 -5.099 1.00 72.23 O ATOM 247 CB SER A 21 -12.805 -5.481 -3.231 1.00 62.34 C ATOM 248 OG SER A 21 -13.518 -5.158 -2.050 1.00 23.40 O ATOM 0 H SER A 21 -11.100 -5.843 -1.410 1.00 3.43 H new ATOM 0 HA SER A 21 -12.690 -7.620 -3.072 1.00 22.52 H new ATOM 0 HB2 SER A 21 -12.130 -4.664 -3.487 1.00 62.34 H new ATOM 0 HB3 SER A 21 -13.502 -5.591 -4.062 1.00 62.34 H new ATOM 0 HG SER A 21 -13.003 -5.446 -1.268 1.00 23.40 H new ATOM 254 N LEU A 22 -9.949 -6.135 -4.172 1.00 32.05 N ATOM 255 CA LEU A 22 -8.925 -6.184 -5.209 1.00 22.31 C ATOM 256 C LEU A 22 -7.559 -6.504 -4.610 1.00 63.35 C ATOM 257 O LEU A 22 -6.850 -7.389 -5.091 1.00 70.05 O ATOM 258 CB LEU A 22 -8.866 -4.853 -5.959 1.00 52.52 C ATOM 259 CG LEU A 22 -10.209 -4.167 -6.215 1.00 3.31 C ATOM 260 CD1 LEU A 22 -10.040 -3.008 -7.186 1.00 20.33 C ATOM 261 CD2 LEU A 22 -11.226 -5.166 -6.746 1.00 63.31 C ATOM 0 H LEU A 22 -9.774 -5.448 -3.439 1.00 32.05 H new ATOM 0 HA LEU A 22 -9.190 -6.977 -5.909 1.00 22.31 H new ATOM 0 HB2 LEU A 22 -8.233 -4.169 -5.395 1.00 52.52 H new ATOM 0 HB3 LEU A 22 -8.378 -5.021 -6.919 1.00 52.52 H new ATOM 0 HG LEU A 22 -10.579 -3.771 -5.269 1.00 3.31 H new ATOM 0 HD11 LEU A 22 -11.006 -2.532 -7.356 1.00 20.33 H new ATOM 0 HD12 LEU A 22 -9.346 -2.280 -6.766 1.00 20.33 H new ATOM 0 HD13 LEU A 22 -9.647 -3.380 -8.132 1.00 20.33 H new ATOM 0 HD21 LEU A 22 -12.175 -4.660 -6.922 1.00 63.31 H new ATOM 0 HD22 LEU A 22 -10.863 -5.593 -7.681 1.00 63.31 H new ATOM 0 HD23 LEU A 22 -11.369 -5.962 -6.016 1.00 63.31 H new ATOM 273 N CYS A 23 -7.196 -5.780 -3.557 1.00 22.40 N ATOM 274 CA CYS A 23 -5.916 -5.987 -2.891 1.00 22.35 C ATOM 275 C CYS A 23 -5.443 -7.429 -3.056 1.00 40.35 C ATOM 276 O CYS A 23 -6.099 -8.377 -2.625 1.00 60.12 O ATOM 277 CB CYS A 23 -6.030 -5.644 -1.404 1.00 22.41 C ATOM 278 SG CYS A 23 -6.606 -3.948 -1.074 1.00 43.22 S ATOM 0 H CYS A 23 -7.771 -5.044 -3.146 1.00 22.40 H new ATOM 0 HA CYS A 23 -5.183 -5.327 -3.355 1.00 22.35 H new ATOM 0 HB2 CYS A 23 -6.716 -6.347 -0.931 1.00 22.41 H new ATOM 0 HB3 CYS A 23 -5.056 -5.783 -0.934 1.00 22.41 H new ATOM 283 N PRO A 24 -4.276 -7.599 -3.696 1.00 55.34 N ATOM 284 CA PRO A 24 -3.689 -8.921 -3.934 1.00 0.44 C ATOM 285 C PRO A 24 -3.679 -9.785 -2.677 1.00 53.41 C ATOM 286 O PRO A 24 -3.431 -9.290 -1.577 1.00 24.14 O ATOM 287 CB PRO A 24 -2.258 -8.599 -4.373 1.00 32.24 C ATOM 288 CG PRO A 24 -2.339 -7.230 -4.955 1.00 31.40 C ATOM 289 CD PRO A 24 -3.441 -6.513 -4.237 1.00 71.43 C ATOM 0 HA PRO A 24 -4.256 -9.493 -4.668 1.00 0.44 H new ATOM 0 HB2 PRO A 24 -1.569 -8.630 -3.529 1.00 32.24 H new ATOM 0 HB3 PRO A 24 -1.897 -9.320 -5.106 1.00 32.24 H new ATOM 0 HG2 PRO A 24 -1.393 -6.703 -4.834 1.00 31.40 H new ATOM 0 HG3 PRO A 24 -2.543 -7.277 -6.025 1.00 31.40 H new ATOM 0 HD2 PRO A 24 -3.052 -5.875 -3.444 1.00 71.43 H new ATOM 0 HD3 PRO A 24 -4.007 -5.872 -4.913 1.00 71.43 H new HETATM 297 N DBB A 25 -3.949 -11.068 -2.848 1.00 51.14 N HETATM 298 CA DBB A 25 -3.981 -12.001 -1.735 1.00 23.11 C HETATM 299 C DBB A 25 -5.386 -12.128 -1.177 1.00 53.54 C HETATM 300 O DBB A 25 -5.653 -12.999 -0.344 1.00 32.45 O HETATM 301 CB DBB A 25 -3.470 -13.392 -2.167 1.00 42.51 C HETATM 302 CG DBB A 25 -2.034 -13.251 -2.671 1.00 5.21 C HETATM 0 HG3 DBB A 25 -2.012 -12.568 -3.520 1.00 5.21 H new HETATM 0 HG2 DBB A 25 -1.405 -12.857 -1.873 1.00 5.21 H new HETATM 0 HG1 DBB A 25 -1.659 -14.227 -2.980 1.00 5.21 H new HETATM 0 HB2 DBB A 25 -4.107 -13.802 -2.951 1.00 42.51 H new HETATM 0 HA DBB A 25 -3.325 -11.609 -0.958 1.00 23.11 H new HETATM 309 N DBU A 26 -6.277 -11.248 -1.621 1.00 70.54 N HETATM 310 CA DBU A 26 -7.547 -11.269 -1.126 1.00 4.14 C HETATM 311 CB DBU A 26 -8.048 -10.196 -0.494 1.00 14.00 C HETATM 312 CG DBU A 26 -7.192 -8.973 -0.343 1.00 63.01 C HETATM 313 C DBU A 26 -8.391 -12.520 -1.289 1.00 61.41 C HETATM 314 O DBU A 26 -9.530 -12.588 -0.827 1.00 72.34 O HETATM 0 HG3 DBU A 26 -6.293 -9.225 0.220 1.00 63.01 H new HETATM 0 HG2 DBU A 26 -6.911 -8.602 -1.329 1.00 63.01 H new HETATM 0 HG1 DBU A 26 -7.749 -8.202 0.190 1.00 63.01 H new HETATM 0 HB DBU A 26 -9.063 -10.213 -0.096 1.00 14.00 H new ATOM 320 N LYS A 27 -7.833 -13.507 -1.983 1.00 4.42 N ATOM 321 CA LYS A 27 -8.541 -14.753 -2.247 1.00 21.54 C ATOM 322 C LYS A 27 -7.696 -15.956 -1.838 1.00 12.00 C ATOM 323 O LYS A 27 -8.176 -17.090 -1.828 1.00 61.00 O ATOM 324 CB LYS A 27 -8.905 -14.853 -3.730 1.00 34.14 C ATOM 325 CG LYS A 27 -7.703 -15.031 -4.641 1.00 32.13 C ATOM 326 CD LYS A 27 -8.109 -15.034 -6.105 1.00 60.20 C ATOM 327 CE LYS A 27 -8.214 -13.621 -6.657 1.00 40.13 C ATOM 328 NZ LYS A 27 -8.033 -13.588 -8.135 1.00 73.01 N ATOM 0 H LYS A 27 -6.891 -13.467 -2.373 1.00 4.42 H new ATOM 0 HA LYS A 27 -9.456 -14.755 -1.654 1.00 21.54 H new ATOM 0 HB2 LYS A 27 -9.586 -15.692 -3.873 1.00 34.14 H new ATOM 0 HB3 LYS A 27 -9.443 -13.952 -4.025 1.00 34.14 H new ATOM 0 HG2 LYS A 27 -6.988 -14.228 -4.462 1.00 32.13 H new ATOM 0 HG3 LYS A 27 -7.198 -15.967 -4.400 1.00 32.13 H new ATOM 0 HD2 LYS A 27 -7.379 -15.599 -6.685 1.00 60.20 H new ATOM 0 HD3 LYS A 27 -9.067 -15.542 -6.217 1.00 60.20 H new ATOM 0 HE2 LYS A 27 -9.187 -13.202 -6.401 1.00 40.13 H new ATOM 0 HE3 LYS A 27 -7.461 -12.990 -6.185 1.00 40.13 H new ATOM 0 HZ1 LYS A 27 -8.112 -12.607 -8.473 1.00 73.01 H new ATOM 0 HZ2 LYS A 27 -7.094 -13.964 -8.378 1.00 73.01 H new ATOM 0 HZ3 LYS A 27 -8.767 -14.170 -8.588 1.00 73.01 H new ATOM 342 N CYS A 28 -6.437 -15.701 -1.500 1.00 24.10 N ATOM 343 CA CYS A 28 -5.525 -16.762 -1.089 1.00 41.12 C ATOM 344 C CYS A 28 -5.654 -17.042 0.405 1.00 33.02 C ATOM 345 O CYS A 28 -4.715 -16.820 1.171 1.00 41.14 O ATOM 346 CB CYS A 28 -4.082 -16.381 -1.425 1.00 4.13 C ATOM 347 SG CYS A 28 -3.610 -14.706 -0.885 1.00 51.02 S ATOM 0 H CYS A 28 -6.024 -14.768 -1.503 1.00 24.10 H new ATOM 0 HA CYS A 28 -5.791 -17.667 -1.635 1.00 41.12 H new ATOM 0 HB2 CYS A 28 -3.410 -17.103 -0.962 1.00 4.13 H new ATOM 0 HB3 CYS A 28 -3.939 -16.457 -2.503 1.00 4.13 H new HETATM 352 N DBB A 29 -6.816 -17.528 0.809 1.00 12.31 N HETATM 353 CA DBB A 29 -7.077 -17.832 2.206 1.00 14.10 C HETATM 354 C DBB A 29 -7.926 -16.748 2.844 1.00 10.10 C HETATM 355 O DBB A 29 -8.642 -17.000 3.813 1.00 11.41 O HETATM 356 CB DBB A 29 -7.787 -19.195 2.349 1.00 10.54 C HETATM 357 CG DBB A 29 -7.390 -19.815 3.689 1.00 53.11 C HETATM 0 HG3 DBB A 29 -6.309 -19.955 3.719 1.00 53.11 H new HETATM 0 HG2 DBB A 29 -7.693 -19.153 4.500 1.00 53.11 H new HETATM 0 HG1 DBB A 29 -7.884 -20.780 3.804 1.00 53.11 H new HETATM 0 HB2 DBB A 29 -7.506 -19.856 1.529 1.00 10.54 H new HETATM 0 HA DBB A 29 -6.116 -17.878 2.719 1.00 14.10 H new ATOM 364 N SER A 30 -7.831 -15.534 2.311 1.00 64.24 N ATOM 365 CA SER A 30 -8.576 -14.402 2.848 1.00 31.12 C ATOM 366 C SER A 30 -10.074 -14.582 2.622 1.00 12.32 C ATOM 367 O SER A 30 -10.859 -14.592 3.570 1.00 32.25 O ATOM 368 CB SER A 30 -8.104 -13.099 2.200 1.00 24.23 C ATOM 369 OG SER A 30 -9.181 -12.416 1.584 1.00 14.12 O ATOM 0 H SER A 30 -7.245 -15.309 1.507 1.00 64.24 H new ATOM 0 HA SER A 30 -8.391 -14.353 3.921 1.00 31.12 H new ATOM 0 HB2 SER A 30 -7.647 -12.459 2.955 1.00 24.23 H new ATOM 0 HB3 SER A 30 -7.335 -13.316 1.458 1.00 24.23 H new ATOM 0 HG SER A 30 -9.394 -12.845 0.729 1.00 14.12 H new ATOM 375 N ARG A 31 -10.463 -14.722 1.359 1.00 21.51 N ATOM 376 CA ARG A 31 -11.866 -14.900 1.007 1.00 35.30 C ATOM 377 C ARG A 31 -12.081 -16.225 0.281 1.00 51.04 C ATOM 378 O ARG A 31 -12.819 -16.294 -0.703 1.00 2.41 O ATOM 379 CB ARG A 31 -12.345 -13.742 0.130 1.00 60.02 C ATOM 380 CG ARG A 31 -13.502 -12.961 0.730 1.00 14.03 C ATOM 381 CD ARG A 31 -14.831 -13.662 0.491 1.00 3.34 C ATOM 382 NE ARG A 31 -14.836 -15.021 1.024 1.00 20.34 N ATOM 383 CZ ARG A 31 -14.900 -15.302 2.321 1.00 31.12 C ATOM 384 NH1 ARG A 31 -14.964 -14.323 3.212 1.00 14.45 N ATOM 385 NH2 ARG A 31 -14.900 -16.565 2.729 1.00 54.14 N ATOM 0 H ARG A 31 -9.826 -14.716 0.562 1.00 21.51 H new ATOM 0 HA ARG A 31 -12.447 -14.913 1.929 1.00 35.30 H new ATOM 0 HB2 ARG A 31 -11.511 -13.062 -0.046 1.00 60.02 H new ATOM 0 HB3 ARG A 31 -12.647 -14.134 -0.841 1.00 60.02 H new ATOM 0 HG2 ARG A 31 -13.342 -12.837 1.801 1.00 14.03 H new ATOM 0 HG3 ARG A 31 -13.533 -11.962 0.295 1.00 14.03 H new ATOM 0 HD2 ARG A 31 -15.633 -13.088 0.955 1.00 3.34 H new ATOM 0 HD3 ARG A 31 -15.038 -13.691 -0.579 1.00 3.34 H new ATOM 0 HE ARG A 31 -14.788 -15.798 0.364 1.00 20.34 H new ATOM 0 HH11 ARG A 31 -14.964 -13.351 2.903 1.00 14.45 H new ATOM 0 HH12 ARG A 31 -15.013 -14.541 4.207 1.00 14.45 H new ATOM 0 HH21 ARG A 31 -14.851 -17.321 2.046 1.00 54.14 H new ATOM 0 HH22 ARG A 31 -14.949 -16.779 3.725 1.00 54.14 H new ATOM 399 N CYS A 32 -11.431 -17.275 0.771 1.00 13.04 N ATOM 400 CA CYS A 32 -11.549 -18.598 0.170 1.00 53.43 C ATOM 401 C CYS A 32 -12.804 -19.311 0.665 1.00 11.33 C ATOM 402 O CYS A 32 -13.922 -18.838 0.456 1.00 65.53 O ATOM 403 CB CYS A 32 -10.312 -19.439 0.489 1.00 3.52 C ATOM 404 SG CYS A 32 -9.609 -19.129 2.141 1.00 21.32 S ATOM 0 H CYS A 32 -10.816 -17.235 1.584 1.00 13.04 H new ATOM 0 HA CYS A 32 -11.626 -18.473 -0.910 1.00 53.43 H new ATOM 0 HB2 CYS A 32 -10.573 -20.494 0.409 1.00 3.52 H new ATOM 0 HB3 CYS A 32 -9.548 -19.241 -0.263 1.00 3.52 H new TER 409 CYS A 32