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 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 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.695 (180deg=-1.28) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -21.008 -0.728 21.308 1.00 75.21 C HETATM 2 C3 2KT A 1 -20.411 -0.535 20.182 1.00 71.34 C HETATM 3 C2 2KT A 1 -19.144 -0.635 20.240 1.00 61.15 C HETATM 4 O3 2KT A 1 -18.593 -1.356 21.076 1.00 55.41 O HETATM 5 C1 2KT A 1 -18.378 0.051 19.381 1.00 61.01 C HETATM 6 O1 2KT A 1 -18.860 1.063 18.862 1.00 55.03 O HETATM 0 H43 2KT A 1 -20.783 -1.730 21.672 1.00 75.21 H new HETATM 0 H42 2KT A 1 -20.662 0.008 22.034 1.00 75.21 H new HETATM 0 H41 2KT A 1 -22.084 -0.625 21.171 1.00 75.21 H new HETATM 0 H32 2KT A 1 -20.788 -1.255 19.455 1.00 71.34 H new HETATM 0 H31 2KT A 1 -20.669 0.457 19.812 1.00 71.34 H new HETATM 12 N DBU A 2 -17.148 -0.381 19.127 1.00 72.10 N HETATM 13 CA DBU A 2 -16.349 0.326 18.279 1.00 3.22 C HETATM 14 CB DBU A 2 -15.502 -0.308 17.454 1.00 64.54 C HETATM 15 CG DBU A 2 -15.449 -1.808 17.476 1.00 21.14 C HETATM 16 C DBU A 2 -16.420 1.843 18.279 1.00 63.02 C HETATM 17 O DBU A 2 -16.861 2.476 17.319 1.00 24.22 O HETATM 0 HG3 DBU A 2 -15.165 -2.147 18.472 1.00 21.14 H new HETATM 0 HG2 DBU A 2 -16.430 -2.210 17.222 1.00 21.14 H new HETATM 0 HG1 DBU A 2 -14.714 -2.157 16.750 1.00 21.14 H new HETATM 0 HB DBU A 2 -14.862 0.258 16.778 1.00 64.54 H new HETATM 0 H DBU A 2 -17.105 -1.400 19.138 1.00 72.10 H new ATOM 23 N PRO A 3 -16.003 2.446 19.402 1.00 20.01 N ATOM 24 CA PRO A 3 -16.037 3.901 19.579 1.00 33.21 C ATOM 25 C PRO A 3 -15.017 4.616 18.700 1.00 21.11 C ATOM 26 O PRO A 3 -14.164 5.352 19.196 1.00 70.42 O ATOM 27 CB PRO A 3 -15.692 4.086 21.059 1.00 41.43 C ATOM 28 CG PRO A 3 -14.906 2.873 21.419 1.00 4.42 C ATOM 29 CD PRO A 3 -15.466 1.754 20.586 1.00 43.13 C ATOM 0 HA PRO A 3 -17.001 4.324 19.296 1.00 33.21 H new ATOM 0 HB2 PRO A 3 -15.113 4.995 21.220 1.00 41.43 H new ATOM 0 HB3 PRO A 3 -16.592 4.170 21.668 1.00 41.43 H new ATOM 0 HG2 PRO A 3 -13.846 3.020 21.213 1.00 4.42 H new ATOM 0 HG3 PRO A 3 -14.996 2.651 22.482 1.00 4.42 H new ATOM 0 HD2 PRO A 3 -14.697 1.031 20.314 1.00 43.13 H new ATOM 0 HD3 PRO A 3 -16.244 1.207 21.119 1.00 43.13 H new ATOM 37 N ALA A 4 -15.111 4.395 17.393 1.00 43.11 N ATOM 38 CA ALA A 4 -14.197 5.021 16.445 1.00 71.30 C ATOM 39 C ALA A 4 -14.680 6.414 16.055 1.00 25.14 C ATOM 40 O ALA A 4 -15.050 6.650 14.901 1.00 55.32 O ATOM 41 CB ALA A 4 -14.042 4.149 15.208 1.00 63.22 C ATOM 0 H ALA A 4 -15.811 3.787 16.966 1.00 43.11 H new ATOM 0 HA ALA A 4 -13.225 5.124 16.928 1.00 71.30 H new ATOM 0 HB1 ALA A 4 -13.357 4.628 14.509 1.00 63.22 H new ATOM 0 HB2 ALA A 4 -13.644 3.176 15.496 1.00 63.22 H new ATOM 0 HB3 ALA A 4 -15.014 4.017 14.732 1.00 63.22 H new HETATM 47 N DBU A 5 -14.673 7.328 17.019 1.00 60.31 N HETATM 48 CA DBU A 5 -15.122 8.587 16.754 1.00 44.30 C HETATM 49 CB DBU A 5 -15.467 9.412 17.755 1.00 21.13 C HETATM 50 CG DBU A 5 -15.350 8.927 19.171 1.00 51.31 C HETATM 51 C DBU A 5 -15.233 9.051 15.312 1.00 12.24 C HETATM 52 O DBU A 5 -16.304 8.977 14.701 1.00 72.33 O HETATM 0 HG3 DBU A 5 -15.983 8.051 19.309 1.00 51.31 H new HETATM 0 HG2 DBU A 5 -14.314 8.662 19.380 1.00 51.31 H new HETATM 0 HG1 DBU A 5 -15.668 9.715 19.853 1.00 51.31 H new HETATM 0 HB DBU A 5 -15.827 10.419 17.543 1.00 21.13 H new HETATM 0 H DBU A 5 -14.597 7.006 17.984 1.00 60.31 H new HETATM 58 N DBU A 6 -14.127 9.561 14.783 1.00 12.24 N HETATM 59 CA DBU A 6 -14.157 10.061 13.516 1.00 40.53 C HETATM 60 CB DBU A 6 -14.078 11.385 13.304 1.00 63.42 C HETATM 61 CG DBU A 6 -13.954 12.305 14.483 1.00 71.13 C HETATM 62 C DBU A 6 -14.286 9.108 12.341 1.00 50.32 C HETATM 63 O DBU A 6 -13.605 9.246 11.323 1.00 75.01 O HETATM 0 HG3 DBU A 6 -14.821 12.184 15.132 1.00 71.13 H new HETATM 0 HG2 DBU A 6 -13.048 12.063 15.039 1.00 71.13 H new HETATM 0 HG1 DBU A 6 -13.902 13.337 14.135 1.00 71.13 H new HETATM 0 HB DBU A 6 -14.104 11.785 12.290 1.00 63.42 H new HETATM 69 N DAL A 7 -15.145 8.115 12.499 1.00 64.13 N HETATM 70 CA DAL A 7 -15.338 7.106 11.471 1.00 75.45 C HETATM 71 CB DAL A 7 -16.367 7.588 10.453 1.00 14.41 C HETATM 72 C DAL A 7 -15.795 5.780 12.077 1.00 74.51 C HETATM 73 O DAL A 7 -15.041 4.801 12.073 1.00 52.34 O HETATM 0 HB3 DAL A 7 -17.316 7.774 10.955 1.00 14.41 H new HETATM 0 HB2 DAL A 7 -16.016 8.510 9.989 1.00 14.41 H new HETATM 0 HA DAL A 7 -14.381 6.944 10.974 1.00 75.45 H new HETATM 78 N DHA A 8 -17.022 5.767 12.593 1.00 32.23 N HETATM 79 CA DHA A 8 -17.540 4.634 13.167 1.00 44.22 C HETATM 80 CB DHA A 8 -17.999 4.670 14.423 1.00 32.01 C HETATM 81 C DHA A 8 -17.556 3.421 12.444 1.00 24.24 C HETATM 82 O DHA A 8 -16.739 3.196 11.551 1.00 53.44 O HETATM 0 HB2 DHA A 8 -18.411 3.770 14.879 1.00 32.01 H new HETATM 0 HB1 DHA A 8 -17.961 5.600 14.991 1.00 32.01 H new ATOM 86 N TRP A 9 -18.556 2.597 12.734 1.00 23.43 N ATOM 87 CA TRP A 9 -18.757 1.352 12.002 1.00 63.53 C ATOM 88 C TRP A 9 -18.862 1.613 10.503 1.00 21.42 C ATOM 89 O TRP A 9 -18.409 0.808 9.689 1.00 64.33 O ATOM 90 CB TRP A 9 -20.017 0.642 12.498 1.00 32.50 C ATOM 91 CG TRP A 9 -19.769 -0.259 13.670 1.00 13.34 C ATOM 92 CD1 TRP A 9 -20.368 -0.192 14.896 1.00 4.42 C ATOM 93 CD2 TRP A 9 -18.855 -1.359 13.727 1.00 35.45 C ATOM 94 NE1 TRP A 9 -19.881 -1.184 15.712 1.00 63.40 N ATOM 95 CE2 TRP A 9 -18.953 -1.915 15.018 1.00 4.03 C ATOM 96 CE3 TRP A 9 -17.966 -1.931 12.813 1.00 34.25 C ATOM 97 CZ2 TRP A 9 -18.193 -3.012 15.415 1.00 31.32 C ATOM 98 CZ3 TRP A 9 -17.213 -3.020 13.209 1.00 11.00 C ATOM 99 CH2 TRP A 9 -17.331 -3.552 14.500 1.00 4.10 C ATOM 0 H TRP A 9 -19.240 2.768 13.471 1.00 23.43 H new ATOM 0 HA TRP A 9 -17.894 0.711 12.181 1.00 63.53 H new ATOM 0 HB2 TRP A 9 -20.761 1.389 12.774 1.00 32.50 H new ATOM 0 HB3 TRP A 9 -20.441 0.056 11.682 1.00 32.50 H new ATOM 0 HD1 TRP A 9 -21.115 0.534 15.182 1.00 4.42 H new ATOM 0 HE1 TRP A 9 -20.164 -1.350 16.678 1.00 63.40 H new ATOM 0 HE3 TRP A 9 -17.869 -1.529 11.815 1.00 34.25 H new ATOM 0 HZ2 TRP A 9 -18.281 -3.422 16.410 1.00 31.32 H new ATOM 0 HZ3 TRP A 9 -16.522 -3.469 12.511 1.00 11.00 H new ATOM 0 HH2 TRP A 9 -16.730 -4.405 14.778 1.00 4.10 H new ATOM 110 N THR A 10 -19.463 2.743 10.144 1.00 22.03 N ATOM 111 CA THR A 10 -19.628 3.109 8.743 1.00 11.24 C ATOM 112 C THR A 10 -18.285 3.147 8.023 1.00 74.43 C ATOM 113 O THR A 10 -18.040 2.364 7.104 1.00 32.11 O ATOM 114 CB THR A 10 -20.314 4.481 8.599 1.00 70.25 C ATOM 115 OG1 THR A 10 -21.693 4.381 8.971 1.00 71.34 O ATOM 116 CG2 THR A 10 -20.205 4.992 7.170 1.00 3.31 C ATOM 0 H THR A 10 -19.844 3.421 10.805 1.00 22.03 H new ATOM 0 HA THR A 10 -20.259 2.345 8.288 1.00 11.24 H new ATOM 0 HB THR A 10 -19.810 5.186 9.260 1.00 70.25 H new ATOM 0 HG1 THR A 10 -22.121 5.258 8.878 1.00 71.34 H new ATOM 0 HG21 THR A 10 -20.696 5.962 7.092 1.00 3.31 H new ATOM 0 HG22 THR A 10 -19.154 5.095 6.899 1.00 3.31 H new ATOM 0 HG23 THR A 10 -20.686 4.286 6.493 1.00 3.31 H new ATOM 124 N CYS A 11 -17.418 4.060 8.445 1.00 42.22 N ATOM 125 CA CYS A 11 -16.099 4.200 7.840 1.00 63.11 C ATOM 126 C CYS A 11 -15.350 2.870 7.855 1.00 41.32 C ATOM 127 O CYS A 11 -14.619 2.548 6.918 1.00 23.30 O ATOM 128 CB CYS A 11 -15.286 5.264 8.580 1.00 44.04 C ATOM 129 SG CYS A 11 -16.165 6.842 8.814 1.00 41.11 S ATOM 0 H CYS A 11 -17.605 4.715 9.204 1.00 42.22 H new ATOM 0 HA CYS A 11 -16.233 4.510 6.804 1.00 63.11 H new ATOM 0 HB2 CYS A 11 -14.998 4.873 9.556 1.00 44.04 H new ATOM 0 HB3 CYS A 11 -14.365 5.452 8.028 1.00 44.04 H new ATOM 134 N ILE A 12 -15.538 2.104 8.924 1.00 71.23 N ATOM 135 CA ILE A 12 -14.882 0.809 9.060 1.00 50.32 C ATOM 136 C ILE A 12 -15.324 -0.149 7.959 1.00 65.20 C ATOM 137 O ILE A 12 -14.532 -0.504 7.079 1.00 20.22 O ATOM 138 CB ILE A 12 -15.176 0.170 10.430 1.00 53.32 C ATOM 139 CG1 ILE A 12 -14.455 0.937 11.540 1.00 10.21 C ATOM 140 CG2 ILE A 12 -14.760 -1.293 10.432 1.00 5.13 C ATOM 141 CD1 ILE A 12 -14.614 0.311 12.908 1.00 4.31 C ATOM 0 H ILE A 12 -16.139 2.357 9.708 1.00 71.23 H new ATOM 0 HA ILE A 12 -13.810 0.987 8.974 1.00 50.32 H new ATOM 0 HB ILE A 12 -16.249 0.222 10.616 1.00 53.32 H new ATOM 0 HG12 ILE A 12 -13.394 0.998 11.298 1.00 10.21 H new ATOM 0 HG13 ILE A 12 -14.834 1.958 11.570 1.00 10.21 H new ATOM 0 HG21 ILE A 12 -14.974 -1.731 11.407 1.00 5.13 H new ATOM 0 HG22 ILE A 12 -15.315 -1.830 9.663 1.00 5.13 H new ATOM 0 HG23 ILE A 12 -13.692 -1.368 10.227 1.00 5.13 H new ATOM 0 HD11 ILE A 12 -14.077 0.907 13.646 1.00 4.31 H new ATOM 0 HD12 ILE A 12 -15.671 0.275 13.171 1.00 4.31 H new ATOM 0 HD13 ILE A 12 -14.208 -0.701 12.895 1.00 4.31 H new HETATM 153 N DBU A 13 -16.585 -0.561 8.012 1.00 23.32 N HETATM 154 CA DBU A 13 -17.044 -1.443 7.080 1.00 61.32 C HETATM 155 CB DBU A 13 -17.653 -2.578 7.458 1.00 70.24 C HETATM 156 CG DBU A 13 -17.823 -2.861 8.922 1.00 63.03 C HETATM 157 C DBU A 13 -16.856 -1.134 5.605 1.00 32.10 C HETATM 158 O DBU A 13 -16.572 -2.019 4.798 1.00 0.14 O HETATM 0 HG3 DBU A 13 -16.844 -2.904 9.400 1.00 63.03 H new HETATM 0 HG2 DBU A 13 -18.415 -2.069 9.379 1.00 63.03 H new HETATM 0 HG1 DBU A 13 -18.333 -3.816 9.051 1.00 63.03 H new HETATM 0 HB DBU A 13 -18.019 -3.284 6.712 1.00 70.24 H new HETATM 0 H DBU A 13 -16.703 -0.761 9.005 1.00 23.32 H new ATOM 164 N ALA A 14 -17.050 0.132 5.251 1.00 13.24 N ATOM 165 CA ALA A 14 -16.936 0.564 3.864 1.00 43.10 C ATOM 166 C ALA A 14 -15.505 0.415 3.359 1.00 64.41 C ATOM 167 O ALA A 14 -15.275 -0.047 2.242 1.00 73.11 O ATOM 168 CB ALA A 14 -17.400 2.006 3.720 1.00 74.31 C ATOM 0 H ALA A 14 -17.287 0.877 5.906 1.00 13.24 H new ATOM 0 HA ALA A 14 -17.577 -0.075 3.257 1.00 43.10 H new ATOM 0 HB1 ALA A 14 -17.309 2.315 2.679 1.00 74.31 H new ATOM 0 HB2 ALA A 14 -18.441 2.086 4.033 1.00 74.31 H new ATOM 0 HB3 ALA A 14 -16.783 2.651 4.345 1.00 74.31 H new ATOM 174 N GLY A 15 -14.544 0.809 4.190 1.00 53.24 N ATOM 175 CA GLY A 15 -13.147 0.712 3.808 1.00 34.45 C ATOM 176 C GLY A 15 -12.653 -0.721 3.781 1.00 4.15 C ATOM 177 O GLY A 15 -12.012 -1.146 2.820 1.00 72.31 O ATOM 0 H GLY A 15 -14.708 1.193 5.120 1.00 53.24 H new ATOM 0 HA2 GLY A 15 -13.011 1.159 2.823 1.00 34.45 H new ATOM 0 HA3 GLY A 15 -12.541 1.289 4.507 1.00 34.45 H new ATOM 181 N VAL A 16 -12.948 -1.468 4.841 1.00 51.43 N ATOM 182 CA VAL A 16 -12.528 -2.861 4.935 1.00 14.32 C ATOM 183 C VAL A 16 -12.902 -3.634 3.676 1.00 53.14 C ATOM 184 O VAL A 16 -12.083 -4.381 3.130 1.00 74.13 O ATOM 185 CB VAL A 16 -13.159 -3.555 6.157 1.00 60.32 C ATOM 186 CG1 VAL A 16 -12.908 -5.055 6.107 1.00 13.31 C ATOM 187 CG2 VAL A 16 -12.617 -2.958 7.447 1.00 75.31 C ATOM 0 H VAL A 16 -13.476 -1.131 5.646 1.00 51.43 H new ATOM 0 HA VAL A 16 -11.444 -2.858 5.047 1.00 14.32 H new ATOM 0 HB VAL A 16 -14.236 -3.390 6.132 1.00 60.32 H new ATOM 0 HG11 VAL A 16 -13.361 -5.529 6.978 1.00 13.31 H new ATOM 0 HG12 VAL A 16 -13.349 -5.468 5.199 1.00 13.31 H new ATOM 0 HG13 VAL A 16 -11.835 -5.245 6.108 1.00 13.31 H new ATOM 0 HG21 VAL A 16 -13.073 -3.460 8.300 1.00 75.31 H new ATOM 0 HG22 VAL A 16 -11.536 -3.091 7.483 1.00 75.31 H new ATOM 0 HG23 VAL A 16 -12.853 -1.894 7.483 1.00 75.31 H new HETATM 197 N DBU A 17 -14.136 -3.451 3.221 1.00 53.14 N HETATM 198 CA DBU A 17 -14.554 -4.133 2.117 1.00 41.24 C HETATM 199 CB DBU A 17 -15.681 -4.861 2.152 1.00 23.30 C HETATM 200 CG DBU A 17 -16.475 -4.913 3.424 1.00 0.23 C HETATM 201 C DBU A 17 -13.730 -4.066 0.843 1.00 24.21 C HETATM 202 O DBU A 17 -13.607 -5.047 0.109 1.00 1.11 O HETATM 0 HG3 DBU A 17 -15.858 -5.327 4.221 1.00 0.23 H new HETATM 0 HG2 DBU A 17 -16.792 -3.906 3.696 1.00 0.23 H new HETATM 0 HG1 DBU A 17 -17.353 -5.543 3.280 1.00 0.23 H new HETATM 0 HB DBU A 17 -16.015 -5.406 1.269 1.00 23.30 H new HETATM 0 H DBU A 17 -14.681 -3.492 4.082 1.00 53.14 H new ATOM 208 N VAL A 18 -13.188 -2.884 0.567 1.00 22.11 N ATOM 209 CA VAL A 18 -12.400 -2.668 -0.640 1.00 44.52 C ATOM 210 C VAL A 18 -11.047 -3.365 -0.546 1.00 11.31 C ATOM 211 O VAL A 18 -10.596 -4.008 -1.495 1.00 44.43 O ATOM 212 CB VAL A 18 -12.174 -1.166 -0.901 1.00 61.54 C ATOM 213 CG1 VAL A 18 -11.072 -0.963 -1.931 1.00 35.05 C ATOM 214 CG2 VAL A 18 -13.467 -0.505 -1.354 1.00 43.30 C ATOM 0 H VAL A 18 -13.280 -2.062 1.163 1.00 22.11 H new ATOM 0 HA VAL A 18 -12.967 -3.093 -1.468 1.00 44.52 H new ATOM 0 HB VAL A 18 -11.859 -0.696 0.030 1.00 61.54 H new ATOM 0 HG11 VAL A 18 -10.926 0.104 -2.103 1.00 35.05 H new ATOM 0 HG12 VAL A 18 -10.144 -1.401 -1.563 1.00 35.05 H new ATOM 0 HG13 VAL A 18 -11.355 -1.446 -2.866 1.00 35.05 H new ATOM 0 HG21 VAL A 18 -13.290 0.555 -1.534 1.00 43.30 H new ATOM 0 HG22 VAL A 18 -13.814 -0.976 -2.274 1.00 43.30 H new ATOM 0 HG23 VAL A 18 -14.225 -0.620 -0.579 1.00 43.30 H new HETATM 224 N DAL A 19 -10.403 -3.236 0.602 1.00 52.01 N HETATM 225 CA DAL A 19 -9.102 -3.848 0.818 1.00 51.42 C HETATM 226 CB DAL A 19 -8.082 -3.258 -0.151 1.00 25.13 C HETATM 227 C DAL A 19 -9.168 -5.364 0.639 1.00 45.33 C HETATM 228 O DAL A 19 -8.395 -5.947 -0.122 1.00 13.24 O HETATM 0 HB3 DAL A 19 -8.402 -3.447 -1.176 1.00 25.13 H new HETATM 0 HB2 DAL A 19 -8.004 -2.183 0.012 1.00 25.13 H new HETATM 0 HA DAL A 19 -8.796 -3.638 1.843 1.00 51.42 H new ATOM 233 N ALA A 20 -10.096 -5.994 1.351 1.00 63.32 N ATOM 234 CA ALA A 20 -10.264 -7.440 1.276 1.00 35.20 C ATOM 235 C ALA A 20 -10.699 -7.871 -0.121 1.00 15.43 C ATOM 236 O ALA A 20 -10.860 -9.061 -0.392 1.00 44.52 O ATOM 237 CB ALA A 20 -11.275 -7.908 2.313 1.00 2.11 C ATOM 0 H ALA A 20 -10.743 -5.526 1.986 1.00 63.32 H new ATOM 0 HA ALA A 20 -9.301 -7.904 1.487 1.00 35.20 H new ATOM 0 HB1 ALA A 20 -11.391 -8.990 2.246 1.00 2.11 H new ATOM 0 HB2 ALA A 20 -10.923 -7.642 3.310 1.00 2.11 H new ATOM 0 HB3 ALA A 20 -12.236 -7.428 2.127 1.00 2.11 H new ATOM 243 N SER A 21 -10.890 -6.895 -1.003 1.00 42.01 N ATOM 244 CA SER A 21 -11.311 -7.173 -2.371 1.00 60.12 C ATOM 245 C SER A 21 -10.108 -7.472 -3.260 1.00 25.41 C ATOM 246 O SER A 21 -10.108 -8.442 -4.020 1.00 3.03 O ATOM 247 CB SER A 21 -12.095 -5.987 -2.937 1.00 62.31 C ATOM 248 OG SER A 21 -13.370 -6.394 -3.401 1.00 74.13 O ATOM 0 H SER A 21 -10.760 -5.905 -0.795 1.00 42.01 H new ATOM 0 HA SER A 21 -11.956 -8.052 -2.355 1.00 60.12 H new ATOM 0 HB2 SER A 21 -12.211 -5.223 -2.168 1.00 62.31 H new ATOM 0 HB3 SER A 21 -11.535 -5.533 -3.755 1.00 62.31 H new ATOM 0 HG SER A 21 -13.852 -5.618 -3.756 1.00 74.13 H new ATOM 254 N LEU A 22 -9.083 -6.633 -3.159 1.00 63.13 N ATOM 255 CA LEU A 22 -7.871 -6.806 -3.953 1.00 73.23 C ATOM 256 C LEU A 22 -6.647 -6.952 -3.055 1.00 34.33 C ATOM 257 O LEU A 22 -5.839 -7.864 -3.232 1.00 44.44 O ATOM 258 CB LEU A 22 -7.684 -5.619 -4.900 1.00 33.21 C ATOM 259 CG LEU A 22 -8.960 -5.045 -5.517 1.00 33.22 C ATOM 260 CD1 LEU A 22 -8.627 -3.918 -6.482 1.00 65.51 C ATOM 261 CD2 LEU A 22 -9.750 -6.138 -6.222 1.00 60.14 C ATOM 0 H LEU A 22 -9.067 -5.826 -2.535 1.00 63.13 H new ATOM 0 HA LEU A 22 -7.979 -7.718 -4.540 1.00 73.23 H new ATOM 0 HB2 LEU A 22 -7.177 -4.822 -4.356 1.00 33.21 H new ATOM 0 HB3 LEU A 22 -7.020 -5.926 -5.708 1.00 33.21 H new ATOM 0 HG LEU A 22 -9.577 -4.638 -4.716 1.00 33.22 H new ATOM 0 HD11 LEU A 22 -9.548 -3.522 -6.911 1.00 65.51 H new ATOM 0 HD12 LEU A 22 -8.105 -3.124 -5.948 1.00 65.51 H new ATOM 0 HD13 LEU A 22 -7.989 -4.299 -7.280 1.00 65.51 H new ATOM 0 HD21 LEU A 22 -10.655 -5.711 -6.655 1.00 60.14 H new ATOM 0 HD22 LEU A 22 -9.140 -6.575 -7.013 1.00 60.14 H new ATOM 0 HD23 LEU A 22 -10.022 -6.912 -5.504 1.00 60.14 H new ATOM 273 N CYS A 23 -6.519 -6.050 -2.088 1.00 3.12 N ATOM 274 CA CYS A 23 -5.395 -6.078 -1.159 1.00 71.24 C ATOM 275 C CYS A 23 -4.856 -7.497 -1.000 1.00 75.14 C ATOM 276 O CYS A 23 -5.583 -8.428 -0.652 1.00 23.13 O ATOM 277 CB CYS A 23 -5.818 -5.526 0.203 1.00 34.02 C ATOM 278 SG CYS A 23 -6.445 -3.816 0.151 1.00 70.34 S ATOM 0 H CYS A 23 -7.180 -5.290 -1.927 1.00 3.12 H new ATOM 0 HA CYS A 23 -4.603 -5.451 -1.567 1.00 71.24 H new ATOM 0 HB2 CYS A 23 -6.590 -6.172 0.621 1.00 34.02 H new ATOM 0 HB3 CYS A 23 -4.965 -5.568 0.881 1.00 34.02 H new ATOM 283 N PRO A 24 -3.552 -7.667 -1.262 1.00 21.42 N ATOM 284 CA PRO A 24 -2.886 -8.969 -1.154 1.00 13.01 C ATOM 285 C PRO A 24 -3.212 -9.680 0.155 1.00 0.12 C ATOM 286 O PRO A 24 -3.170 -9.074 1.227 1.00 54.43 O ATOM 287 CB PRO A 24 -1.399 -8.613 -1.213 1.00 42.32 C ATOM 288 CG PRO A 24 -1.347 -7.328 -1.965 1.00 42.24 C ATOM 289 CD PRO A 24 -2.626 -6.602 -1.682 1.00 72.22 C ATOM 0 HA PRO A 24 -3.205 -9.656 -1.938 1.00 13.01 H new ATOM 0 HB2 PRO A 24 -0.978 -8.504 -0.214 1.00 42.32 H new ATOM 0 HB3 PRO A 24 -0.825 -9.391 -1.718 1.00 42.32 H new ATOM 0 HG2 PRO A 24 -0.489 -6.733 -1.653 1.00 42.24 H new ATOM 0 HG3 PRO A 24 -1.236 -7.511 -3.034 1.00 42.24 H new ATOM 0 HD2 PRO A 24 -2.496 -5.854 -0.900 1.00 72.22 H new ATOM 0 HD3 PRO A 24 -2.993 -6.079 -2.565 1.00 72.22 H new HETATM 297 N DBB A 25 -3.533 -10.959 0.061 1.00 72.40 N HETATM 298 CA DBB A 25 -3.873 -11.754 1.229 1.00 14.35 C HETATM 299 C DBB A 25 -5.374 -11.771 1.451 1.00 74.34 C HETATM 300 O DBB A 25 -5.860 -12.395 2.400 1.00 32.12 O HETATM 301 CB DBB A 25 -3.356 -13.200 1.082 1.00 53.03 C HETATM 302 CG DBB A 25 -1.947 -13.279 1.668 1.00 10.34 C HETATM 0 HG3 DBB A 25 -1.290 -12.595 1.130 1.00 10.34 H new HETATM 0 HG2 DBB A 25 -1.975 -13.002 2.722 1.00 10.34 H new HETATM 0 HG1 DBB A 25 -1.569 -14.297 1.571 1.00 10.34 H new HETATM 0 HB2 DBB A 25 -3.345 -13.493 0.032 1.00 53.03 H new HETATM 0 HA DBB A 25 -3.391 -11.294 2.092 1.00 14.35 H new HETATM 309 N DBU A 26 -6.105 -11.074 0.589 1.00 42.43 N HETATM 310 CA DBU A 26 -7.456 -11.001 0.756 1.00 63.40 C HETATM 311 CB DBU A 26 -8.020 -9.897 1.269 1.00 53.34 C HETATM 312 CG DBU A 26 -7.143 -8.742 1.653 1.00 2.32 C HETATM 313 C DBU A 26 -8.320 -12.186 0.362 1.00 52.25 C HETATM 314 O DBU A 26 -9.435 -12.357 0.856 1.00 23.20 O HETATM 0 HG3 DBU A 26 -6.431 -9.063 2.414 1.00 2.32 H new HETATM 0 HG2 DBU A 26 -6.602 -8.389 0.775 1.00 2.32 H new HETATM 0 HG1 DBU A 26 -7.758 -7.934 2.049 1.00 2.32 H new HETATM 0 HB DBU A 26 -9.100 -9.840 1.405 1.00 53.34 H new ATOM 320 N LYS A 27 -7.809 -12.991 -0.564 1.00 10.32 N ATOM 321 CA LYS A 27 -8.543 -14.148 -1.062 1.00 1.10 C ATOM 322 C LYS A 27 -7.840 -15.445 -0.676 1.00 20.41 C ATOM 323 O LYS A 27 -8.231 -16.529 -1.111 1.00 52.24 O ATOM 324 CB LYS A 27 -8.690 -14.068 -2.583 1.00 61.22 C ATOM 325 CG LYS A 27 -7.367 -14.133 -3.326 1.00 41.14 C ATOM 326 CD LYS A 27 -7.000 -15.562 -3.688 1.00 24.32 C ATOM 327 CE LYS A 27 -8.099 -16.232 -4.498 1.00 63.31 C ATOM 328 NZ LYS A 27 -8.779 -15.272 -5.411 1.00 21.03 N ATOM 0 H LYS A 27 -6.889 -12.863 -0.985 1.00 10.32 H new ATOM 0 HA LYS A 27 -9.533 -14.143 -0.607 1.00 1.10 H new ATOM 0 HB2 LYS A 27 -9.328 -14.885 -2.921 1.00 61.22 H new ATOM 0 HB3 LYS A 27 -9.197 -13.139 -2.842 1.00 61.22 H new ATOM 0 HG2 LYS A 27 -7.428 -13.531 -4.233 1.00 41.14 H new ATOM 0 HG3 LYS A 27 -6.580 -13.700 -2.708 1.00 41.14 H new ATOM 0 HD2 LYS A 27 -6.072 -15.567 -4.259 1.00 24.32 H new ATOM 0 HD3 LYS A 27 -6.817 -16.133 -2.778 1.00 24.32 H new ATOM 0 HE2 LYS A 27 -7.674 -17.049 -5.081 1.00 63.31 H new ATOM 0 HE3 LYS A 27 -8.832 -16.671 -3.822 1.00 63.31 H new ATOM 0 HZ1 LYS A 27 -9.193 -15.789 -6.213 1.00 21.03 H new ATOM 0 HZ2 LYS A 27 -9.532 -14.775 -4.894 1.00 21.03 H new ATOM 0 HZ3 LYS A 27 -8.088 -14.580 -5.765 1.00 21.03 H new ATOM 342 N CYS A 28 -6.801 -15.329 0.145 1.00 54.22 N ATOM 343 CA CYS A 28 -6.044 -16.492 0.591 1.00 73.01 C ATOM 344 C CYS A 28 -6.689 -17.121 1.823 1.00 4.41 C ATOM 345 O CYS A 28 -6.095 -17.141 2.902 1.00 21.12 O ATOM 346 CB CYS A 28 -4.599 -16.097 0.903 1.00 74.33 C ATOM 347 SG CYS A 28 -4.436 -14.513 1.786 1.00 2.34 S ATOM 0 H CYS A 28 -6.464 -14.440 0.515 1.00 54.22 H new ATOM 0 HA CYS A 28 -6.047 -17.227 -0.214 1.00 73.01 H new ATOM 0 HB2 CYS A 28 -4.140 -16.884 1.502 1.00 74.33 H new ATOM 0 HB3 CYS A 28 -4.040 -16.040 -0.031 1.00 74.33 H new HETATM 352 N DBB A 29 -7.898 -17.629 1.654 1.00 41.31 N HETATM 353 CA DBB A 29 -8.629 -18.250 2.745 1.00 13.02 C HETATM 354 C DBB A 29 -9.565 -17.253 3.403 1.00 32.11 C HETATM 355 O DBB A 29 -10.516 -17.639 4.083 1.00 1.53 O HETATM 356 CB DBB A 29 -9.438 -19.465 2.245 1.00 52.13 C HETATM 357 CG DBB A 29 -9.479 -20.517 3.353 1.00 11.52 C HETATM 0 HG3 DBB A 29 -8.463 -20.825 3.600 1.00 11.52 H new HETATM 0 HG2 DBB A 29 -9.955 -20.095 4.238 1.00 11.52 H new HETATM 0 HG1 DBB A 29 -10.048 -21.382 3.013 1.00 11.52 H new HETATM 0 HB2 DBB A 29 -8.980 -19.880 1.347 1.00 52.13 H new HETATM 0 HA DBB A 29 -7.899 -18.590 3.479 1.00 13.02 H new ATOM 364 N SER A 30 -9.284 -15.968 3.215 1.00 4.34 N ATOM 365 CA SER A 30 -10.092 -14.913 3.815 1.00 50.41 C ATOM 366 C SER A 30 -11.571 -15.118 3.502 1.00 12.52 C ATOM 367 O SER A 30 -12.418 -15.067 4.394 1.00 32.12 O ATOM 368 CB SER A 30 -9.637 -13.542 3.309 1.00 72.43 C ATOM 369 OG SER A 30 -9.411 -12.650 4.386 1.00 12.00 O ATOM 0 H SER A 30 -8.503 -15.632 2.652 1.00 4.34 H new ATOM 0 HA SER A 30 -9.957 -14.956 4.896 1.00 50.41 H new ATOM 0 HB2 SER A 30 -8.723 -13.651 2.725 1.00 72.43 H new ATOM 0 HB3 SER A 30 -10.393 -13.128 2.642 1.00 72.43 H new ATOM 0 HG SER A 30 -9.120 -11.782 4.036 1.00 12.00 H new ATOM 375 N ARG A 31 -11.874 -15.349 2.229 1.00 43.21 N ATOM 376 CA ARG A 31 -13.250 -15.560 1.797 1.00 70.31 C ATOM 377 C ARG A 31 -13.363 -16.815 0.936 1.00 30.23 C ATOM 378 O ARG A 31 -14.361 -17.534 0.995 1.00 15.50 O ATOM 379 CB ARG A 31 -13.754 -14.346 1.015 1.00 1.31 C ATOM 380 CG ARG A 31 -13.313 -14.332 -0.439 1.00 71.04 C ATOM 381 CD ARG A 31 -11.883 -13.836 -0.583 1.00 62.14 C ATOM 382 NE ARG A 31 -11.828 -12.446 -1.029 1.00 24.34 N ATOM 383 CZ ARG A 31 -12.271 -12.035 -2.211 1.00 62.34 C ATOM 384 NH1 ARG A 31 -12.800 -12.903 -3.063 1.00 23.10 N ATOM 385 NH2 ARG A 31 -12.186 -10.754 -2.544 1.00 50.43 N ATOM 0 H ARG A 31 -11.185 -15.395 1.479 1.00 43.21 H new ATOM 0 HA ARG A 31 -13.867 -15.693 2.686 1.00 70.31 H new ATOM 0 HB2 ARG A 31 -14.843 -14.325 1.056 1.00 1.31 H new ATOM 0 HB3 ARG A 31 -13.399 -13.438 1.502 1.00 1.31 H new ATOM 0 HG2 ARG A 31 -13.394 -15.336 -0.855 1.00 71.04 H new ATOM 0 HG3 ARG A 31 -13.981 -13.693 -1.017 1.00 71.04 H new ATOM 0 HD2 ARG A 31 -11.369 -13.930 0.373 1.00 62.14 H new ATOM 0 HD3 ARG A 31 -11.351 -14.467 -1.295 1.00 62.14 H new ATOM 0 HE ARG A 31 -11.427 -11.753 -0.397 1.00 24.34 H new ATOM 0 HH11 ARG A 31 -12.867 -13.889 -2.811 1.00 23.10 H new ATOM 0 HH12 ARG A 31 -13.140 -12.585 -3.971 1.00 23.10 H new ATOM 0 HH21 ARG A 31 -11.780 -10.083 -1.892 1.00 50.43 H new ATOM 0 HH22 ARG A 31 -12.527 -10.440 -3.453 1.00 50.43 H new ATOM 399 N CYS A 32 -12.333 -17.073 0.137 1.00 12.02 N ATOM 400 CA CYS A 32 -12.316 -18.240 -0.737 1.00 0.23 C ATOM 401 C CYS A 32 -13.723 -18.575 -1.225 1.00 5.33 C ATOM 402 O CYS A 32 -14.061 -18.335 -2.384 1.00 20.01 O ATOM 403 CB CYS A 32 -11.719 -19.443 -0.004 1.00 44.11 C ATOM 404 SG CYS A 32 -11.103 -19.064 1.668 1.00 65.41 S ATOM 0 H CYS A 32 -11.499 -16.489 0.077 1.00 12.02 H new ATOM 0 HA CYS A 32 -11.696 -18.006 -1.603 1.00 0.23 H new ATOM 0 HB2 CYS A 32 -12.476 -20.224 0.068 1.00 44.11 H new ATOM 0 HB3 CYS A 32 -10.900 -19.847 -0.599 1.00 44.11 H new TER 409 CYS A 32