USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, 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 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 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 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= 0.00237 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -130:sc= -0.68 (180deg=-2.64!) USER MOD Single : A 30 SER OG : rot -116:sc= 1.19 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -17.249 6.830 27.010 1.00 33.33 C HETATM 2 C3 2KT A 1 -17.698 5.698 26.584 1.00 43.52 C HETATM 3 C2 2KT A 1 -16.992 5.170 25.666 1.00 2.04 C HETATM 4 O3 2KT A 1 -16.045 4.425 25.932 1.00 12.23 O HETATM 5 C1 2KT A 1 -17.270 5.419 24.380 1.00 72.43 C HETATM 6 O1 2KT A 1 -18.450 5.341 24.021 1.00 20.50 O HETATM 0 H43 2KT A 1 -16.246 6.694 27.415 1.00 33.33 H new HETATM 0 H42 2KT A 1 -17.213 7.541 26.185 1.00 33.33 H new HETATM 0 H41 2KT A 1 -17.907 7.212 27.790 1.00 33.33 H new HETATM 0 H32 2KT A 1 -17.760 5.005 27.423 1.00 43.52 H new HETATM 0 H31 2KT A 1 -18.713 5.839 26.211 1.00 43.52 H new HETATM 12 N DBU A 2 -16.278 5.734 23.555 1.00 74.31 N HETATM 13 CA DBU A 2 -16.554 6.019 22.251 1.00 45.33 C HETATM 14 CB DBU A 2 -17.051 7.217 21.906 1.00 13.43 C HETATM 15 CG DBU A 2 -17.299 8.239 22.978 1.00 61.51 C HETATM 16 C DBU A 2 -16.297 4.967 21.187 1.00 63.23 C HETATM 17 O DBU A 2 -15.169 4.526 20.963 1.00 32.44 O HETATM 0 HG3 DBU A 2 -18.015 7.844 23.699 1.00 61.51 H new HETATM 0 HG2 DBU A 2 -16.362 8.468 23.486 1.00 61.51 H new HETATM 0 HG1 DBU A 2 -17.700 9.148 22.529 1.00 61.51 H new HETATM 0 HB DBU A 2 -17.271 7.445 20.863 1.00 13.43 H new ATOM 23 N PRO A 3 -17.380 4.526 20.530 1.00 21.53 N ATOM 24 CA PRO A 3 -17.311 3.487 19.498 1.00 53.33 C ATOM 25 C PRO A 3 -16.621 3.976 18.229 1.00 1.20 C ATOM 26 O PRO A 3 -17.196 3.932 17.142 1.00 41.40 O ATOM 27 CB PRO A 3 -18.782 3.168 19.217 1.00 1.41 C ATOM 28 CG PRO A 3 -19.517 4.408 19.596 1.00 72.44 C ATOM 29 CD PRO A 3 -18.755 5.007 20.745 1.00 20.52 C ATOM 0 HA PRO A 3 -16.728 2.626 19.825 1.00 53.33 H new ATOM 0 HB2 PRO A 3 -18.940 2.919 18.168 1.00 1.41 H new ATOM 0 HB3 PRO A 3 -19.120 2.313 19.802 1.00 1.41 H new ATOM 0 HG2 PRO A 3 -19.568 5.103 18.758 1.00 72.44 H new ATOM 0 HG3 PRO A 3 -20.543 4.180 19.885 1.00 72.44 H new ATOM 0 HD2 PRO A 3 -18.806 6.096 20.737 1.00 20.52 H new ATOM 0 HD3 PRO A 3 -19.151 4.677 21.705 1.00 20.52 H new ATOM 37 N ALA A 4 -15.384 4.441 18.375 1.00 15.24 N ATOM 38 CA ALA A 4 -14.615 4.936 17.241 1.00 70.24 C ATOM 39 C ALA A 4 -14.934 6.400 16.957 1.00 33.31 C ATOM 40 O ALA A 4 -14.066 7.269 17.088 1.00 61.13 O ATOM 41 CB ALA A 4 -14.887 4.086 16.008 1.00 2.11 C ATOM 0 H ALA A 4 -14.894 4.485 19.268 1.00 15.24 H new ATOM 0 HA ALA A 4 -13.557 4.865 17.493 1.00 70.24 H new ATOM 0 HB1 ALA A 4 -14.306 4.467 15.168 1.00 2.11 H new ATOM 0 HB2 ALA A 4 -14.602 3.053 16.208 1.00 2.11 H new ATOM 0 HB3 ALA A 4 -15.948 4.128 15.764 1.00 2.11 H new HETATM 47 N DBU A 5 -16.177 6.665 16.570 1.00 24.12 N HETATM 48 CA DBU A 5 -16.527 7.947 16.267 1.00 73.21 C HETATM 49 CB DBU A 5 -16.857 8.811 17.240 1.00 42.02 C HETATM 50 CG DBU A 5 -16.832 8.346 18.666 1.00 22.24 C HETATM 51 C DBU A 5 -16.547 8.391 14.815 1.00 74.41 C HETATM 52 O DBU A 5 -17.583 8.326 14.144 1.00 62.13 O HETATM 0 HG3 DBU A 5 -17.528 7.516 18.790 1.00 22.24 H new HETATM 0 HG2 DBU A 5 -15.825 8.017 18.924 1.00 22.24 H new HETATM 0 HG1 DBU A 5 -17.124 9.166 19.321 1.00 22.24 H new HETATM 0 HB DBU A 5 -17.139 9.836 16.997 1.00 42.02 H new HETATM 58 N DBU A 6 -15.404 8.872 14.343 1.00 5.51 N HETATM 59 CA DBU A 6 -15.351 9.354 13.069 1.00 73.21 C HETATM 60 CB DBU A 6 -15.287 10.675 12.842 1.00 2.32 C HETATM 61 CG DBU A 6 -15.271 11.615 14.012 1.00 33.02 C HETATM 62 C DBU A 6 -15.372 8.381 11.903 1.00 3.10 C HETATM 63 O DBU A 6 -14.702 8.580 10.888 1.00 72.42 O HETATM 0 HG3 DBU A 6 -16.181 11.483 14.598 1.00 33.02 H new HETATM 0 HG2 DBU A 6 -14.403 11.403 14.637 1.00 33.02 H new HETATM 0 HG1 DBU A 6 -15.217 12.643 13.652 1.00 33.02 H new HETATM 0 HB DBU A 6 -15.247 11.060 11.823 1.00 2.32 H new HETATM 69 N DAL A 7 -16.123 7.305 12.066 1.00 63.10 N HETATM 70 CA DAL A 7 -16.203 6.271 11.047 1.00 3.01 C HETATM 71 CB DAL A 7 -17.276 6.629 10.024 1.00 35.33 C HETATM 72 C DAL A 7 -16.513 4.908 11.665 1.00 3.44 C HETATM 73 O DAL A 7 -15.673 4.003 11.627 1.00 75.11 O HETATM 0 HB3 DAL A 7 -18.241 6.715 10.524 1.00 35.33 H new HETATM 0 HB2 DAL A 7 -17.026 7.579 9.552 1.00 35.33 H new HETATM 0 HA DAL A 7 -15.234 6.209 10.552 1.00 3.01 H new HETATM 78 N DHA A 8 -17.712 4.784 12.230 1.00 63.20 N HETATM 79 CA DHA A 8 -18.101 3.608 12.819 1.00 42.44 C HETATM 80 CB DHA A 8 -18.530 3.604 14.086 1.00 3.42 C HETATM 81 C DHA A 8 -18.016 2.396 12.099 1.00 2.21 C HETATM 82 O DHA A 8 -17.205 2.249 11.185 1.00 42.33 O HETATM 0 HB2 DHA A 8 -18.839 2.669 14.554 1.00 3.42 H new HETATM 0 HB1 DHA A 8 -18.571 4.535 14.651 1.00 3.42 H new ATOM 86 N TRP A 9 -18.922 1.479 12.417 1.00 70.24 N ATOM 87 CA TRP A 9 -19.018 0.217 11.692 1.00 72.23 C ATOM 88 C TRP A 9 -19.178 0.459 10.195 1.00 43.50 C ATOM 89 O TRP A 9 -18.681 -0.312 9.374 1.00 60.23 O ATOM 90 CB TRP A 9 -20.195 -0.607 12.216 1.00 74.44 C ATOM 91 CG TRP A 9 -19.957 -1.184 13.578 1.00 22.51 C ATOM 92 CD1 TRP A 9 -20.546 -0.796 14.747 1.00 31.03 C ATOM 93 CD2 TRP A 9 -19.063 -2.252 13.912 1.00 34.21 C ATOM 94 NE1 TRP A 9 -20.073 -1.558 15.788 1.00 4.02 N ATOM 95 CE2 TRP A 9 -19.163 -2.459 15.302 1.00 63.10 C ATOM 96 CE3 TRP A 9 -18.191 -3.055 13.172 1.00 1.15 C ATOM 97 CZ2 TRP A 9 -18.421 -3.434 15.964 1.00 72.01 C ATOM 98 CZ3 TRP A 9 -17.455 -4.022 13.831 1.00 55.10 C ATOM 99 CH2 TRP A 9 -17.575 -4.205 15.215 1.00 23.50 C ATOM 0 H TRP A 9 -19.600 1.585 13.171 1.00 70.24 H new ATOM 0 HA TRP A 9 -18.094 -0.337 11.854 1.00 72.23 H new ATOM 0 HB2 TRP A 9 -21.085 0.022 12.246 1.00 74.44 H new ATOM 0 HB3 TRP A 9 -20.401 -1.418 11.517 1.00 74.44 H new ATOM 0 HD1 TRP A 9 -21.277 -0.006 14.840 1.00 31.03 H new ATOM 0 HE1 TRP A 9 -20.354 -1.467 16.764 1.00 4.02 H new ATOM 0 HE3 TRP A 9 -18.094 -2.923 12.105 1.00 1.15 H new ATOM 0 HZ2 TRP A 9 -18.510 -3.576 17.031 1.00 72.01 H new ATOM 0 HZ3 TRP A 9 -16.776 -4.647 13.270 1.00 55.10 H new ATOM 0 HH2 TRP A 9 -16.988 -4.970 15.700 1.00 23.50 H new ATOM 110 N THR A 10 -19.874 1.537 9.845 1.00 23.11 N ATOM 111 CA THR A 10 -20.099 1.880 8.447 1.00 51.32 C ATOM 112 C THR A 10 -18.780 2.027 7.697 1.00 20.40 C ATOM 113 O THR A 10 -18.485 1.256 6.783 1.00 24.33 O ATOM 114 CB THR A 10 -20.901 3.189 8.312 1.00 60.41 C ATOM 115 OG1 THR A 10 -22.017 3.174 9.209 1.00 21.12 O ATOM 116 CG2 THR A 10 -21.394 3.377 6.885 1.00 64.40 C ATOM 0 H THR A 10 -20.291 2.187 10.511 1.00 23.11 H new ATOM 0 HA THR A 10 -20.673 1.063 8.010 1.00 51.32 H new ATOM 0 HB THR A 10 -20.243 4.020 8.565 1.00 60.41 H new ATOM 0 HG1 THR A 10 -22.521 4.010 9.119 1.00 21.12 H new ATOM 0 HG21 THR A 10 -21.957 4.307 6.814 1.00 64.40 H new ATOM 0 HG22 THR A 10 -20.541 3.417 6.208 1.00 64.40 H new ATOM 0 HG23 THR A 10 -22.037 2.541 6.609 1.00 64.40 H new ATOM 124 N CYS A 11 -17.989 3.020 8.089 1.00 60.21 N ATOM 125 CA CYS A 11 -16.700 3.268 7.454 1.00 31.52 C ATOM 126 C CYS A 11 -15.834 2.011 7.472 1.00 14.03 C ATOM 127 O CYS A 11 -15.095 1.741 6.526 1.00 43.14 O ATOM 128 CB CYS A 11 -15.972 4.412 8.161 1.00 4.31 C ATOM 129 SG CYS A 11 -16.984 5.910 8.389 1.00 61.33 S ATOM 0 H CYS A 11 -18.218 3.667 8.844 1.00 60.21 H new ATOM 0 HA CYS A 11 -16.882 3.548 6.416 1.00 31.52 H new ATOM 0 HB2 CYS A 11 -15.632 4.064 9.137 1.00 4.31 H new ATOM 0 HB3 CYS A 11 -15.082 4.672 7.587 1.00 4.31 H new ATOM 134 N ILE A 12 -15.933 1.247 8.555 1.00 42.10 N ATOM 135 CA ILE A 12 -15.160 0.019 8.696 1.00 53.14 C ATOM 136 C ILE A 12 -15.534 -0.992 7.617 1.00 34.23 C ATOM 137 O ILE A 12 -14.729 -1.292 6.730 1.00 71.25 O ATOM 138 CB ILE A 12 -15.370 -0.622 10.080 1.00 62.40 C ATOM 139 CG1 ILE A 12 -14.580 0.142 11.145 1.00 72.51 C ATOM 140 CG2 ILE A 12 -14.955 -2.086 10.054 1.00 53.02 C ATOM 141 CD1 ILE A 12 -14.653 -0.488 12.519 1.00 50.25 C ATOM 0 H ILE A 12 -16.541 1.457 9.347 1.00 42.10 H new ATOM 0 HA ILE A 12 -14.110 0.292 8.587 1.00 53.14 H new ATOM 0 HB ILE A 12 -16.429 -0.569 10.332 1.00 62.40 H new ATOM 0 HG12 ILE A 12 -13.536 0.203 10.837 1.00 72.51 H new ATOM 0 HG13 ILE A 12 -14.956 1.163 11.202 1.00 72.51 H new ATOM 0 HG21 ILE A 12 -15.109 -2.525 11.039 1.00 53.02 H new ATOM 0 HG22 ILE A 12 -15.557 -2.622 9.320 1.00 53.02 H new ATOM 0 HG23 ILE A 12 -13.902 -2.161 9.784 1.00 53.02 H new ATOM 0 HD11 ILE A 12 -14.070 0.106 13.223 1.00 50.25 H new ATOM 0 HD12 ILE A 12 -15.692 -0.525 12.848 1.00 50.25 H new ATOM 0 HD13 ILE A 12 -14.250 -1.500 12.477 1.00 50.25 H new HETATM 153 N DBU A 13 -16.754 -1.511 7.698 1.00 12.34 N HETATM 154 CA DBU A 13 -17.150 -2.444 6.788 1.00 61.54 C HETATM 155 CB DBU A 13 -17.647 -3.623 7.193 1.00 32.41 C HETATM 156 CG DBU A 13 -17.763 -3.898 8.664 1.00 1.10 C HETATM 157 C DBU A 13 -17.019 -2.142 5.305 1.00 21.42 C HETATM 158 O DBU A 13 -16.673 -3.011 4.505 1.00 51.21 O HETATM 0 HG3 DBU A 13 -16.776 -3.846 9.123 1.00 1.10 H new HETATM 0 HG2 DBU A 13 -18.416 -3.155 9.123 1.00 1.10 H new HETATM 0 HG1 DBU A 13 -18.182 -4.893 8.816 1.00 1.10 H new HETATM 0 HB DBU A 13 -17.962 -4.370 6.464 1.00 32.41 H new HETATM 0 H DBU A 13 -16.834 -1.706 8.696 1.00 12.34 H new ATOM 164 N ALA A 14 -17.331 -0.904 4.939 1.00 52.32 N ATOM 165 CA ALA A 14 -17.282 -0.484 3.544 1.00 72.54 C ATOM 166 C ALA A 14 -15.853 -0.513 3.012 1.00 53.22 C ATOM 167 O ALA A 14 -15.605 -0.968 1.896 1.00 3.12 O ATOM 168 CB ALA A 14 -17.877 0.907 3.389 1.00 13.34 C ATOM 0 H ALA A 14 -17.621 -0.174 5.589 1.00 52.32 H new ATOM 0 HA ALA A 14 -17.875 -1.187 2.958 1.00 72.54 H new ATOM 0 HB1 ALA A 14 -17.833 1.207 2.342 1.00 13.34 H new ATOM 0 HB2 ALA A 14 -18.915 0.898 3.721 1.00 13.34 H new ATOM 0 HB3 ALA A 14 -17.309 1.615 3.993 1.00 13.34 H new ATOM 174 N GLY A 15 -14.917 -0.022 3.818 1.00 24.41 N ATOM 175 CA GLY A 15 -13.524 0.000 3.410 1.00 30.32 C ATOM 176 C GLY A 15 -12.901 -1.382 3.398 1.00 34.35 C ATOM 177 O GLY A 15 -12.241 -1.766 2.433 1.00 42.51 O ATOM 0 H GLY A 15 -15.098 0.361 4.746 1.00 24.41 H new ATOM 0 HA2 GLY A 15 -13.447 0.438 2.415 1.00 30.32 H new ATOM 0 HA3 GLY A 15 -12.961 0.643 4.086 1.00 30.32 H new ATOM 181 N VAL A 16 -13.110 -2.133 4.475 1.00 33.04 N ATOM 182 CA VAL A 16 -12.564 -3.480 4.586 1.00 71.31 C ATOM 183 C VAL A 16 -12.886 -4.307 3.346 1.00 21.11 C ATOM 184 O VAL A 16 -12.010 -4.983 2.796 1.00 32.31 O ATOM 185 CB VAL A 16 -13.109 -4.207 5.830 1.00 54.23 C ATOM 186 CG1 VAL A 16 -12.705 -5.673 5.812 1.00 30.10 C ATOM 187 CG2 VAL A 16 -12.622 -3.526 7.100 1.00 72.20 C ATOM 0 H VAL A 16 -13.654 -1.831 5.283 1.00 33.04 H new ATOM 0 HA VAL A 16 -11.483 -3.376 4.680 1.00 71.31 H new ATOM 0 HB VAL A 16 -14.198 -4.156 5.812 1.00 54.23 H new ATOM 0 HG11 VAL A 16 -13.099 -6.170 6.699 1.00 30.10 H new ATOM 0 HG12 VAL A 16 -13.108 -6.151 4.919 1.00 30.10 H new ATOM 0 HG13 VAL A 16 -11.618 -5.751 5.806 1.00 30.10 H new ATOM 0 HG21 VAL A 16 -13.016 -4.052 7.969 1.00 72.20 H new ATOM 0 HG22 VAL A 16 -11.533 -3.545 7.128 1.00 72.20 H new ATOM 0 HG23 VAL A 16 -12.968 -2.492 7.114 1.00 72.20 H new HETATM 197 N DBU A 17 -14.140 -4.249 2.913 1.00 63.14 N HETATM 198 CA DBU A 17 -14.511 -4.986 1.828 1.00 61.42 C HETATM 199 CB DBU A 17 -15.566 -5.813 1.895 1.00 33.22 C HETATM 200 CG DBU A 17 -16.333 -5.913 3.182 1.00 44.43 C HETATM 201 C DBU A 17 -13.716 -4.869 0.539 1.00 32.23 C HETATM 202 O DBU A 17 -13.517 -5.848 -0.180 1.00 24.21 O HETATM 0 HG3 DBU A 17 -15.669 -6.254 3.976 1.00 44.43 H new HETATM 0 HG2 DBU A 17 -16.737 -4.934 3.442 1.00 44.43 H new HETATM 0 HG1 DBU A 17 -17.151 -6.623 3.064 1.00 44.43 H new HETATM 0 HB DBU A 17 -15.862 -6.403 1.028 1.00 33.22 H new HETATM 0 H DBU A 17 -14.665 -4.324 3.784 1.00 63.14 H new ATOM 208 N VAL A 18 -13.288 -3.648 0.234 1.00 71.31 N ATOM 209 CA VAL A 18 -12.542 -3.384 -0.990 1.00 42.23 C ATOM 210 C VAL A 18 -11.130 -3.953 -0.907 1.00 42.20 C ATOM 211 O VAL A 18 -10.638 -4.574 -1.851 1.00 1.13 O ATOM 212 CB VAL A 18 -12.459 -1.874 -1.282 1.00 4.32 C ATOM 213 CG1 VAL A 18 -11.396 -1.590 -2.333 1.00 20.24 C ATOM 214 CG2 VAL A 18 -13.813 -1.342 -1.724 1.00 52.53 C ATOM 0 H VAL A 18 -13.445 -2.826 0.818 1.00 71.31 H new ATOM 0 HA VAL A 18 -13.081 -3.874 -1.801 1.00 42.23 H new ATOM 0 HB VAL A 18 -12.174 -1.360 -0.364 1.00 4.32 H new ATOM 0 HG11 VAL A 18 -11.352 -0.518 -2.526 1.00 20.24 H new ATOM 0 HG12 VAL A 18 -10.427 -1.934 -1.972 1.00 20.24 H new ATOM 0 HG13 VAL A 18 -11.647 -2.115 -3.255 1.00 20.24 H new ATOM 0 HG21 VAL A 18 -13.736 -0.274 -1.926 1.00 52.53 H new ATOM 0 HG22 VAL A 18 -14.130 -1.860 -2.629 1.00 52.53 H new ATOM 0 HG23 VAL A 18 -14.545 -1.510 -0.934 1.00 52.53 H new HETATM 224 N DAL A 19 -10.481 -3.739 0.225 1.00 22.32 N HETATM 225 CA DAL A 19 -9.126 -4.225 0.429 1.00 2.12 C HETATM 226 CB DAL A 19 -8.179 -3.562 -0.566 1.00 3.42 C HETATM 227 C DAL A 19 -9.054 -5.744 0.276 1.00 0.41 C HETATM 228 O DAL A 19 -8.241 -6.267 -0.485 1.00 2.00 O HETATM 0 HB3 DAL A 19 -8.495 -3.798 -1.582 1.00 3.42 H new HETATM 0 HB2 DAL A 19 -8.198 -2.482 -0.422 1.00 3.42 H new HETATM 0 HA DAL A 19 -8.826 -3.969 1.445 1.00 2.12 H new ATOM 233 N ALA A 20 -9.912 -6.444 1.011 1.00 4.22 N ATOM 234 CA ALA A 20 -9.948 -7.900 0.963 1.00 61.13 C ATOM 235 C ALA A 20 -10.356 -8.393 -0.421 1.00 60.34 C ATOM 236 O ALA A 20 -10.408 -9.597 -0.671 1.00 63.54 O ATOM 237 CB ALA A 20 -10.900 -8.440 2.019 1.00 14.24 C ATOM 0 H ALA A 20 -10.591 -6.026 1.647 1.00 4.22 H new ATOM 0 HA ALA A 20 -8.944 -8.271 1.171 1.00 61.13 H new ATOM 0 HB1 ALA A 20 -10.917 -9.529 1.971 1.00 14.24 H new ATOM 0 HB2 ALA A 20 -10.564 -8.125 3.007 1.00 14.24 H new ATOM 0 HB3 ALA A 20 -11.903 -8.054 1.837 1.00 14.24 H new ATOM 243 N SER A 21 -10.646 -7.455 -1.317 1.00 64.02 N ATOM 244 CA SER A 21 -11.054 -7.795 -2.675 1.00 43.23 C ATOM 245 C SER A 21 -9.837 -7.999 -3.573 1.00 72.01 C ATOM 246 O SER A 21 -9.756 -8.978 -4.316 1.00 34.42 O ATOM 247 CB SER A 21 -11.948 -6.696 -3.252 1.00 13.33 C ATOM 248 OG SER A 21 -13.173 -7.230 -3.724 1.00 62.21 O ATOM 0 H SER A 21 -10.606 -6.454 -1.127 1.00 64.02 H new ATOM 0 HA SER A 21 -11.616 -8.728 -2.636 1.00 43.23 H new ATOM 0 HB2 SER A 21 -12.146 -5.945 -2.487 1.00 13.33 H new ATOM 0 HB3 SER A 21 -11.429 -6.192 -4.067 1.00 13.33 H new ATOM 0 HG SER A 21 -13.727 -6.507 -4.086 1.00 62.21 H new ATOM 254 N LEU A 22 -8.893 -7.068 -3.499 1.00 43.24 N ATOM 255 CA LEU A 22 -7.679 -7.144 -4.305 1.00 2.11 C ATOM 256 C LEU A 22 -6.437 -7.160 -3.419 1.00 34.23 C ATOM 257 O LEU A 22 -5.552 -7.999 -3.587 1.00 71.32 O ATOM 258 CB LEU A 22 -7.612 -5.963 -5.275 1.00 3.24 C ATOM 259 CG LEU A 22 -8.942 -5.518 -5.884 1.00 62.42 C ATOM 260 CD1 LEU A 22 -8.727 -4.361 -6.848 1.00 34.54 C ATOM 261 CD2 LEU A 22 -9.621 -6.683 -6.589 1.00 61.44 C ATOM 0 H LEU A 22 -8.944 -6.252 -2.890 1.00 43.24 H new ATOM 0 HA LEU A 22 -7.709 -8.073 -4.875 1.00 2.11 H new ATOM 0 HB2 LEU A 22 -7.173 -5.114 -4.752 1.00 3.24 H new ATOM 0 HB3 LEU A 22 -6.933 -6.224 -6.087 1.00 3.24 H new ATOM 0 HG LEU A 22 -9.593 -5.177 -5.079 1.00 62.42 H new ATOM 0 HD11 LEU A 22 -9.684 -4.058 -7.272 1.00 34.54 H new ATOM 0 HD12 LEU A 22 -8.284 -3.520 -6.314 1.00 34.54 H new ATOM 0 HD13 LEU A 22 -8.059 -4.675 -7.650 1.00 34.54 H new ATOM 0 HD21 LEU A 22 -10.566 -6.349 -7.017 1.00 61.44 H new ATOM 0 HD22 LEU A 22 -8.974 -7.054 -7.384 1.00 61.44 H new ATOM 0 HD23 LEU A 22 -9.810 -7.482 -5.872 1.00 61.44 H new ATOM 273 N CYS A 23 -6.380 -6.229 -2.473 1.00 1.22 N ATOM 274 CA CYS A 23 -5.249 -6.136 -1.558 1.00 24.10 C ATOM 275 C CYS A 23 -4.581 -7.497 -1.379 1.00 11.43 C ATOM 276 O CYS A 23 -5.214 -8.481 -0.997 1.00 12.05 O ATOM 277 CB CYS A 23 -5.706 -5.597 -0.201 1.00 21.30 C ATOM 278 SG CYS A 23 -6.492 -3.956 -0.279 1.00 43.33 S ATOM 0 H CYS A 23 -7.105 -5.528 -2.320 1.00 1.22 H new ATOM 0 HA CYS A 23 -4.522 -5.447 -1.988 1.00 24.10 H new ATOM 0 HB2 CYS A 23 -6.408 -6.304 0.241 1.00 21.30 H new ATOM 0 HB3 CYS A 23 -4.845 -5.544 0.466 1.00 21.30 H new ATOM 283 N PRO A 24 -3.271 -7.555 -1.661 1.00 11.44 N ATOM 284 CA PRO A 24 -2.489 -8.788 -1.537 1.00 64.13 C ATOM 285 C PRO A 24 -2.727 -9.495 -0.207 1.00 62.13 C ATOM 286 O PRO A 24 -2.733 -8.861 0.849 1.00 73.22 O ATOM 287 CB PRO A 24 -1.041 -8.301 -1.632 1.00 43.30 C ATOM 288 CG PRO A 24 -1.118 -7.034 -2.412 1.00 63.15 C ATOM 289 CD PRO A 24 -2.453 -6.420 -2.121 1.00 63.41 C ATOM 0 HA PRO A 24 -2.758 -9.519 -2.299 1.00 64.13 H new ATOM 0 HB2 PRO A 24 -0.615 -8.132 -0.643 1.00 43.30 H new ATOM 0 HB3 PRO A 24 -0.408 -9.035 -2.131 1.00 43.30 H new ATOM 0 HG2 PRO A 24 -0.312 -6.357 -2.128 1.00 63.15 H new ATOM 0 HG3 PRO A 24 -1.008 -7.231 -3.478 1.00 63.15 H new ATOM 0 HD2 PRO A 24 -2.379 -5.645 -1.358 1.00 63.41 H new ATOM 0 HD3 PRO A 24 -2.880 -5.953 -3.008 1.00 63.41 H new HETATM 297 N DBB A 25 -2.920 -10.802 -0.267 1.00 32.11 N HETATM 298 CA DBB A 25 -3.166 -11.597 0.925 1.00 51.14 C HETATM 299 C DBB A 25 -4.655 -11.756 1.169 1.00 53.34 C HETATM 300 O DBB A 25 -5.066 -12.411 2.132 1.00 4.05 O HETATM 301 CB DBB A 25 -2.512 -12.989 0.803 1.00 43.03 C HETATM 302 CG DBB A 25 -1.092 -12.914 1.366 1.00 75.15 C HETATM 0 HG3 DBB A 25 -0.514 -12.183 0.800 1.00 75.15 H new HETATM 0 HG2 DBB A 25 -1.131 -12.614 2.413 1.00 75.15 H new HETATM 0 HG1 DBB A 25 -0.617 -13.892 1.286 1.00 75.15 H new HETATM 0 HB2 DBB A 25 -2.489 -13.306 -0.240 1.00 43.03 H new HETATM 0 HA DBB A 25 -2.722 -11.070 1.770 1.00 51.14 H new HETATM 309 N DBU A 26 -5.461 -11.142 0.310 1.00 73.42 N HETATM 310 CA DBU A 26 -6.810 -11.198 0.497 1.00 74.03 C HETATM 311 CB DBU A 26 -7.476 -10.136 0.977 1.00 3.21 C HETATM 312 CG DBU A 26 -6.713 -8.885 1.304 1.00 62.40 C HETATM 313 C DBU A 26 -7.558 -12.477 0.161 1.00 45.41 C HETATM 314 O DBU A 26 -8.600 -12.780 0.742 1.00 24.12 O HETATM 0 HG3 DBU A 26 -5.964 -9.104 2.065 1.00 62.40 H new HETATM 0 HG2 DBU A 26 -6.220 -8.514 0.405 1.00 62.40 H new HETATM 0 HG1 DBU A 26 -7.401 -8.127 1.679 1.00 62.40 H new HETATM 0 HB DBU A 26 -8.555 -10.181 1.127 1.00 3.21 H new ATOM 320 N LYS A 27 -7.032 -13.214 -0.811 1.00 43.14 N ATOM 321 CA LYS A 27 -7.661 -14.450 -1.261 1.00 13.12 C ATOM 322 C LYS A 27 -6.863 -15.666 -0.801 1.00 11.43 C ATOM 323 O LYS A 27 -7.203 -16.804 -1.126 1.00 13.44 O ATOM 324 CB LYS A 27 -7.788 -14.457 -2.786 1.00 5.21 C ATOM 325 CG LYS A 27 -6.551 -14.980 -3.496 1.00 50.22 C ATOM 326 CD LYS A 27 -6.787 -15.129 -4.990 1.00 32.22 C ATOM 327 CE LYS A 27 -6.951 -13.777 -5.666 1.00 52.22 C ATOM 328 NZ LYS A 27 -8.352 -13.280 -5.580 1.00 12.44 N ATOM 0 H LYS A 27 -6.171 -12.977 -1.303 1.00 43.14 H new ATOM 0 HA LYS A 27 -8.656 -14.503 -0.820 1.00 13.12 H new ATOM 0 HB2 LYS A 27 -8.645 -15.069 -3.068 1.00 5.21 H new ATOM 0 HB3 LYS A 27 -7.993 -13.443 -3.130 1.00 5.21 H new ATOM 0 HG2 LYS A 27 -5.717 -14.300 -3.325 1.00 50.22 H new ATOM 0 HG3 LYS A 27 -6.268 -15.944 -3.073 1.00 50.22 H new ATOM 0 HD2 LYS A 27 -5.950 -15.663 -5.440 1.00 32.22 H new ATOM 0 HD3 LYS A 27 -7.679 -15.733 -5.160 1.00 32.22 H new ATOM 0 HE2 LYS A 27 -6.280 -13.055 -5.201 1.00 52.22 H new ATOM 0 HE3 LYS A 27 -6.657 -13.856 -6.713 1.00 52.22 H new ATOM 0 HZ1 LYS A 27 -8.675 -12.988 -6.524 1.00 12.44 H new ATOM 0 HZ2 LYS A 27 -8.968 -14.038 -5.222 1.00 12.44 H new ATOM 0 HZ3 LYS A 27 -8.393 -12.466 -4.934 1.00 12.44 H new ATOM 342 N CYS A 28 -5.801 -15.418 -0.042 1.00 10.34 N ATOM 343 CA CYS A 28 -4.955 -16.492 0.464 1.00 2.55 C ATOM 344 C CYS A 28 -5.518 -17.061 1.763 1.00 25.34 C ATOM 345 O CYS A 28 -4.872 -16.997 2.810 1.00 24.24 O ATOM 346 CB CYS A 28 -3.530 -15.982 0.693 1.00 14.11 C ATOM 347 SG CYS A 28 -3.443 -14.382 1.559 1.00 13.42 S ATOM 0 H CYS A 28 -5.506 -14.482 0.236 1.00 10.34 H new ATOM 0 HA CYS A 28 -4.934 -17.287 -0.282 1.00 2.55 H new ATOM 0 HB2 CYS A 28 -2.978 -16.725 1.268 1.00 14.11 H new ATOM 0 HB3 CYS A 28 -3.030 -15.889 -0.271 1.00 14.11 H new HETATM 352 N DBB A 29 -6.716 -17.614 1.687 1.00 74.43 N HETATM 353 CA DBB A 29 -7.373 -18.188 2.849 1.00 31.22 C HETATM 354 C DBB A 29 -8.291 -17.173 3.505 1.00 24.35 C HETATM 355 O DBB A 29 -9.194 -17.538 4.258 1.00 53.44 O HETATM 356 CB DBB A 29 -8.184 -19.442 2.460 1.00 12.05 C HETATM 357 CG DBB A 29 -8.194 -20.406 3.646 1.00 21.35 C HETATM 0 HG3 DBB A 29 -7.171 -20.689 3.894 1.00 21.35 H new HETATM 0 HG2 DBB A 29 -8.654 -19.920 4.506 1.00 21.35 H new HETATM 0 HG1 DBB A 29 -8.764 -21.298 3.385 1.00 21.35 H new HETATM 0 HB2 DBB A 29 -7.742 -19.922 1.587 1.00 12.05 H new HETATM 0 HA DBB A 29 -6.597 -18.476 3.558 1.00 31.22 H new ATOM 364 N SER A 30 -8.045 -15.895 3.235 1.00 72.32 N ATOM 365 CA SER A 30 -8.840 -14.823 3.823 1.00 61.33 C ATOM 366 C SER A 30 -10.289 -14.899 3.350 1.00 45.00 C ATOM 367 O SER A 30 -11.211 -14.537 4.081 1.00 70.44 O ATOM 368 CB SER A 30 -8.244 -13.461 3.461 1.00 32.24 C ATOM 369 OG SER A 30 -9.263 -12.502 3.240 1.00 50.43 O ATOM 0 H SER A 30 -7.302 -15.577 2.613 1.00 72.32 H new ATOM 0 HA SER A 30 -8.823 -14.943 4.906 1.00 61.33 H new ATOM 0 HB2 SER A 30 -7.589 -13.122 4.264 1.00 32.24 H new ATOM 0 HB3 SER A 30 -7.629 -13.556 2.566 1.00 32.24 H new ATOM 0 HG SER A 30 -9.237 -12.206 2.306 1.00 50.43 H new ATOM 375 N ARG A 31 -10.480 -15.371 2.123 1.00 61.54 N ATOM 376 CA ARG A 31 -11.815 -15.494 1.551 1.00 53.13 C ATOM 377 C ARG A 31 -11.987 -16.840 0.853 1.00 64.11 C ATOM 378 O ARG A 31 -13.015 -17.501 0.999 1.00 31.14 O ATOM 379 CB ARG A 31 -12.075 -14.357 0.560 1.00 33.43 C ATOM 380 CG ARG A 31 -13.035 -14.731 -0.557 1.00 71.14 C ATOM 381 CD ARG A 31 -13.703 -13.501 -1.152 1.00 72.54 C ATOM 382 NE ARG A 31 -12.822 -12.793 -2.077 1.00 30.02 N ATOM 383 CZ ARG A 31 -12.641 -13.154 -3.342 1.00 73.13 C ATOM 384 NH1 ARG A 31 -13.278 -14.209 -3.831 1.00 63.44 N ATOM 385 NH2 ARG A 31 -11.823 -12.459 -4.122 1.00 2.35 N ATOM 0 H ARG A 31 -9.727 -15.675 1.506 1.00 61.54 H new ATOM 0 HA ARG A 31 -12.538 -15.431 2.364 1.00 53.13 H new ATOM 0 HB2 ARG A 31 -12.476 -13.500 1.101 1.00 33.43 H new ATOM 0 HB3 ARG A 31 -11.127 -14.043 0.123 1.00 33.43 H new ATOM 0 HG2 ARG A 31 -12.495 -15.267 -1.338 1.00 71.14 H new ATOM 0 HG3 ARG A 31 -13.796 -15.410 -0.172 1.00 71.14 H new ATOM 0 HD2 ARG A 31 -14.612 -13.799 -1.674 1.00 72.54 H new ATOM 0 HD3 ARG A 31 -14.003 -12.827 -0.349 1.00 72.54 H new ATOM 0 HE ARG A 31 -12.318 -11.976 -1.732 1.00 30.02 H new ATOM 0 HH11 ARG A 31 -13.909 -14.745 -3.235 1.00 63.44 H new ATOM 0 HH12 ARG A 31 -13.137 -14.484 -4.803 1.00 63.44 H new ATOM 0 HH21 ARG A 31 -11.332 -11.646 -3.750 1.00 2.35 H new ATOM 0 HH22 ARG A 31 -11.685 -12.738 -5.093 1.00 2.35 H new ATOM 399 N CYS A 32 -10.972 -17.240 0.093 1.00 34.23 N ATOM 400 CA CYS A 32 -11.010 -18.506 -0.628 1.00 62.34 C ATOM 401 C CYS A 32 -12.427 -18.823 -1.098 1.00 21.34 C ATOM 402 O CYS A 32 -13.187 -19.492 -0.398 1.00 34.32 O ATOM 403 CB CYS A 32 -10.489 -19.639 0.259 1.00 53.31 C ATOM 404 SG CYS A 32 -9.871 -19.088 1.882 1.00 51.45 S ATOM 0 H CYS A 32 -10.114 -16.705 -0.039 1.00 34.23 H new ATOM 0 HA CYS A 32 -10.368 -18.415 -1.504 1.00 62.34 H new ATOM 0 HB2 CYS A 32 -11.289 -20.363 0.413 1.00 53.31 H new ATOM 0 HB3 CYS A 32 -9.687 -20.158 -0.266 1.00 53.31 H new TER 409 CYS A 32