USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, 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 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 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -97:sc= 0.794 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -23.849 3.614 24.349 1.00 3.53 C HETATM 2 C3 2KT A 1 -24.154 4.104 23.196 1.00 4.21 C HETATM 3 C2 2KT A 1 -23.902 5.346 23.074 1.00 74.43 C HETATM 4 O3 2KT A 1 -24.476 6.189 23.768 1.00 61.14 O HETATM 5 C1 2KT A 1 -22.999 5.761 22.176 1.00 24.12 C HETATM 6 O1 2KT A 1 -21.816 5.457 22.368 1.00 53.42 O HETATM 0 H43 2KT A 1 -22.782 3.743 24.528 1.00 3.53 H new HETATM 0 H42 2KT A 1 -24.412 4.132 25.125 1.00 3.53 H new HETATM 0 H41 2KT A 1 -24.095 2.552 24.370 1.00 3.53 H new HETATM 0 H32 2KT A 1 -23.610 3.557 22.426 1.00 4.21 H new HETATM 0 H31 2KT A 1 -25.216 3.940 23.014 1.00 4.21 H new HETATM 12 N DBU A 2 -23.407 6.473 21.132 1.00 21.23 N HETATM 13 CA DBU A 2 -22.501 6.874 20.196 1.00 2.12 C HETATM 14 CB DBU A 2 -22.043 8.136 20.189 1.00 62.22 C HETATM 15 CG DBU A 2 -22.541 9.098 21.227 1.00 35.21 C HETATM 16 C DBU A 2 -22.015 5.881 19.155 1.00 52.31 C HETATM 17 O DBU A 2 -21.254 4.957 19.439 1.00 23.44 O HETATM 0 HG3 DBU A 2 -23.623 9.200 21.139 1.00 35.21 H new HETATM 0 HG2 DBU A 2 -22.292 8.723 22.220 1.00 35.21 H new HETATM 0 HG1 DBU A 2 -22.071 10.070 21.077 1.00 35.21 H new HETATM 0 HB DBU A 2 -21.319 8.457 19.440 1.00 62.22 H new ATOM 23 N PRO A 3 -22.495 6.057 17.915 1.00 62.44 N ATOM 24 CA PRO A 3 -22.153 5.167 16.801 1.00 74.32 C ATOM 25 C PRO A 3 -20.700 5.315 16.365 1.00 24.22 C ATOM 26 O PRO A 3 -20.417 5.608 15.204 1.00 3.41 O ATOM 27 CB PRO A 3 -23.095 5.620 15.683 1.00 55.31 C ATOM 28 CG PRO A 3 -23.407 7.041 16.003 1.00 0.53 C ATOM 29 CD PRO A 3 -23.407 7.137 17.504 1.00 42.31 C ATOM 0 HA PRO A 3 -22.263 4.117 17.071 1.00 74.32 H new ATOM 0 HB2 PRO A 3 -22.622 5.529 14.705 1.00 55.31 H new ATOM 0 HB3 PRO A 3 -23.999 5.012 15.657 1.00 55.31 H new ATOM 0 HG2 PRO A 3 -22.665 7.711 15.569 1.00 0.53 H new ATOM 0 HG3 PRO A 3 -24.375 7.330 15.593 1.00 0.53 H new ATOM 0 HD2 PRO A 3 -23.055 8.111 17.844 1.00 42.31 H new ATOM 0 HD3 PRO A 3 -24.407 6.997 17.916 1.00 42.31 H new ATOM 37 N ALA A 4 -19.782 5.109 17.304 1.00 45.31 N ATOM 38 CA ALA A 4 -18.357 5.218 17.016 1.00 62.43 C ATOM 39 C ALA A 4 -17.885 6.664 17.117 1.00 44.00 C ATOM 40 O ALA A 4 -17.075 7.001 17.988 1.00 54.32 O ATOM 41 CB ALA A 4 -18.054 4.657 15.634 1.00 23.01 C ATOM 0 H ALA A 4 -20.000 4.866 18.270 1.00 45.31 H new ATOM 0 HA ALA A 4 -17.815 4.634 17.760 1.00 62.43 H new ATOM 0 HB1 ALA A 4 -16.987 4.745 15.432 1.00 23.01 H new ATOM 0 HB2 ALA A 4 -18.346 3.607 15.595 1.00 23.01 H new ATOM 0 HB3 ALA A 4 -18.613 5.217 14.884 1.00 23.01 H new HETATM 47 N DBU A 5 -18.391 7.510 16.227 1.00 24.02 N HETATM 48 CA DBU A 5 -17.990 8.813 16.235 1.00 71.12 C HETATM 49 CB DBU A 5 -18.895 9.804 16.207 1.00 32.34 C HETATM 50 CG DBU A 5 -20.355 9.456 16.170 1.00 43.10 C HETATM 51 C DBU A 5 -16.507 9.137 16.270 1.00 60.14 C HETATM 52 O DBU A 5 -15.858 9.039 17.317 1.00 72.14 O HETATM 0 HG3 DBU A 5 -20.566 8.868 15.277 1.00 43.10 H new HETATM 0 HG2 DBU A 5 -20.613 8.876 17.056 1.00 43.10 H new HETATM 0 HG1 DBU A 5 -20.947 10.371 16.151 1.00 43.10 H new HETATM 0 HB DBU A 5 -18.575 10.846 16.211 1.00 32.34 H new HETATM 0 H DBU A 5 -19.385 7.282 16.200 1.00 24.02 H new HETATM 58 N DBU A 6 -15.967 9.493 15.110 1.00 60.22 N HETATM 59 CA DBU A 6 -14.628 9.738 15.038 1.00 21.55 C HETATM 60 CB DBU A 6 -14.085 10.757 15.722 1.00 43.55 C HETATM 61 CG DBU A 6 -14.973 11.623 16.566 1.00 10.41 C HETATM 62 C DBU A 6 -13.752 8.848 14.174 1.00 74.13 C HETATM 63 O DBU A 6 -12.526 8.839 14.295 1.00 32.52 O HETATM 0 HG3 DBU A 6 -15.730 12.090 15.937 1.00 10.41 H new HETATM 0 HG2 DBU A 6 -15.460 11.013 17.327 1.00 10.41 H new HETATM 0 HG1 DBU A 6 -14.375 12.396 17.049 1.00 10.41 H new HETATM 0 HB DBU A 6 -13.014 10.953 15.665 1.00 43.55 H new HETATM 69 N DAL A 7 -14.393 8.071 13.316 1.00 4.02 N HETATM 70 CA DAL A 7 -13.682 7.140 12.455 1.00 1.01 C HETATM 71 CB DAL A 7 -14.581 6.707 11.301 1.00 24.11 C HETATM 72 C DAL A 7 -13.216 5.911 13.235 1.00 4.51 C HETATM 73 O DAL A 7 -12.010 5.680 13.367 1.00 25.13 O HETATM 0 HB3 DAL A 7 -15.472 6.220 11.697 1.00 24.11 H new HETATM 0 HB2 DAL A 7 -14.873 7.581 10.720 1.00 24.11 H new HETATM 0 HA DAL A 7 -12.802 7.649 12.061 1.00 1.01 H new HETATM 0 H DAL A 7 -15.353 8.336 13.097 1.00 4.02 H new HETATM 78 N DHA A 8 -14.177 5.144 13.743 1.00 13.35 N HETATM 79 CA DHA A 8 -13.880 4.017 14.464 1.00 21.21 C HETATM 80 CB DHA A 8 -13.347 4.125 15.687 1.00 64.13 C HETATM 81 C DHA A 8 -14.103 2.740 13.903 1.00 54.34 C HETATM 82 O DHA A 8 -13.447 2.339 12.942 1.00 25.10 O HETATM 0 HB2 DHA A 8 -13.111 3.228 16.260 1.00 64.13 H new HETATM 0 HB1 DHA A 8 -13.149 5.110 16.110 1.00 64.13 H new ATOM 86 N TRP A 9 -15.118 2.058 14.421 1.00 52.12 N ATOM 87 CA TRP A 9 -15.528 0.768 13.878 1.00 52.02 C ATOM 88 C TRP A 9 -15.936 0.898 12.414 1.00 4.13 C ATOM 89 O TRP A 9 -15.507 0.113 11.567 1.00 12.34 O ATOM 90 CB TRP A 9 -16.687 0.193 14.694 1.00 53.34 C ATOM 91 CG TRP A 9 -16.294 -0.209 16.083 1.00 62.54 C ATOM 92 CD1 TRP A 9 -16.771 0.309 17.252 1.00 2.15 C ATOM 93 CD2 TRP A 9 -15.341 -1.214 16.446 1.00 63.21 C ATOM 94 NE1 TRP A 9 -16.171 -0.313 18.321 1.00 14.33 N ATOM 95 CE2 TRP A 9 -15.291 -1.252 17.853 1.00 1.32 C ATOM 96 CE3 TRP A 9 -14.526 -2.087 15.720 1.00 72.13 C ATOM 97 CZ2 TRP A 9 -14.458 -2.127 18.545 1.00 2.21 C ATOM 98 CZ3 TRP A 9 -13.700 -2.955 16.408 1.00 43.20 C ATOM 99 CH2 TRP A 9 -13.671 -2.970 17.809 1.00 70.21 C ATOM 0 H TRP A 9 -15.672 2.376 15.216 1.00 52.12 H new ATOM 0 HA TRP A 9 -14.677 0.089 13.940 1.00 52.02 H new ATOM 0 HB2 TRP A 9 -17.485 0.933 14.750 1.00 53.34 H new ATOM 0 HB3 TRP A 9 -17.093 -0.674 14.174 1.00 53.34 H new ATOM 0 HD1 TRP A 9 -17.511 1.092 17.326 1.00 2.15 H new ATOM 0 HE1 TRP A 9 -16.352 -0.108 19.304 1.00 14.33 H new ATOM 0 HE3 TRP A 9 -14.542 -2.083 14.640 1.00 72.13 H new ATOM 0 HZ2 TRP A 9 -14.434 -2.140 19.625 1.00 2.21 H new ATOM 0 HZ3 TRP A 9 -13.066 -3.633 15.857 1.00 43.20 H new ATOM 0 HH2 TRP A 9 -13.015 -3.661 18.318 1.00 70.21 H new ATOM 110 N THR A 10 -16.766 1.894 12.122 1.00 51.32 N ATOM 111 CA THR A 10 -17.232 2.126 10.760 1.00 1.25 C ATOM 112 C THR A 10 -16.062 2.224 9.788 1.00 30.31 C ATOM 113 O THR A 10 -16.007 1.501 8.793 1.00 63.32 O ATOM 114 CB THR A 10 -18.072 3.414 10.666 1.00 70.21 C ATOM 115 OG1 THR A 10 -19.150 3.366 11.607 1.00 21.23 O ATOM 116 CG2 THR A 10 -18.627 3.596 9.261 1.00 3.11 C ATOM 0 H THR A 10 -17.130 2.553 12.810 1.00 51.32 H new ATOM 0 HA THR A 10 -17.855 1.274 10.489 1.00 1.25 H new ATOM 0 HB THR A 10 -17.426 4.261 10.898 1.00 70.21 H new ATOM 0 HG1 THR A 10 -19.678 4.189 11.542 1.00 21.23 H new ATOM 0 HG21 THR A 10 -19.217 4.512 9.219 1.00 3.11 H new ATOM 0 HG22 THR A 10 -17.803 3.661 8.550 1.00 3.11 H new ATOM 0 HG23 THR A 10 -19.259 2.745 9.007 1.00 3.11 H new ATOM 124 N CYS A 11 -15.127 3.121 10.082 1.00 15.33 N ATOM 125 CA CYS A 11 -13.957 3.314 9.234 1.00 33.32 C ATOM 126 C CYS A 11 -13.218 1.996 9.020 1.00 10.03 C ATOM 127 O CYS A 11 -12.722 1.722 7.927 1.00 23.43 O ATOM 128 CB CYS A 11 -13.014 4.345 9.857 1.00 52.00 C ATOM 129 SG CYS A 11 -13.678 6.041 9.880 1.00 13.23 S ATOM 0 H CYS A 11 -15.157 3.726 10.902 1.00 15.33 H new ATOM 0 HA CYS A 11 -14.297 3.681 8.266 1.00 33.32 H new ATOM 0 HB2 CYS A 11 -12.785 4.042 10.879 1.00 52.00 H new ATOM 0 HB3 CYS A 11 -12.074 4.342 9.306 1.00 52.00 H new ATOM 134 N ILE A 12 -13.149 1.185 10.071 1.00 54.33 N ATOM 135 CA ILE A 12 -12.472 -0.103 9.997 1.00 35.55 C ATOM 136 C ILE A 12 -13.152 -1.025 8.990 1.00 11.13 C ATOM 137 O ILE A 12 -12.608 -1.291 7.914 1.00 45.35 O ATOM 138 CB ILE A 12 -12.437 -0.800 11.371 1.00 50.42 C ATOM 139 CG1 ILE A 12 -11.472 -0.073 12.310 1.00 31.53 C ATOM 140 CG2 ILE A 12 -12.036 -2.259 11.215 1.00 45.32 C ATOM 141 CD1 ILE A 12 -11.376 -0.703 13.682 1.00 25.51 C ATOM 0 H ILE A 12 -13.554 1.398 10.983 1.00 54.33 H new ATOM 0 HA ILE A 12 -11.451 0.096 9.672 1.00 35.55 H new ATOM 0 HB ILE A 12 -13.435 -0.764 11.807 1.00 50.42 H new ATOM 0 HG12 ILE A 12 -10.481 -0.055 11.857 1.00 31.53 H new ATOM 0 HG13 ILE A 12 -11.793 0.963 12.416 1.00 31.53 H new ATOM 0 HG21 ILE A 12 -12.016 -2.737 12.194 1.00 45.32 H new ATOM 0 HG22 ILE A 12 -12.758 -2.769 10.577 1.00 45.32 H new ATOM 0 HG23 ILE A 12 -11.046 -2.318 10.762 1.00 45.32 H new ATOM 0 HD11 ILE A 12 -10.675 -0.136 14.294 1.00 25.51 H new ATOM 0 HD12 ILE A 12 -12.358 -0.697 14.155 1.00 25.51 H new ATOM 0 HD13 ILE A 12 -11.026 -1.731 13.587 1.00 25.51 H new HETATM 153 N DBU A 13 -14.338 -1.506 9.344 1.00 54.32 N HETATM 154 CA DBU A 13 -14.994 -2.361 8.508 1.00 5.43 C HETATM 155 CB DBU A 13 -15.492 -3.518 8.972 1.00 44.31 C HETATM 156 CG DBU A 13 -15.318 -3.856 10.424 1.00 52.42 C HETATM 157 C DBU A 13 -15.152 -1.996 7.043 1.00 51.31 C HETATM 158 O DBU A 13 -15.044 -2.845 6.158 1.00 14.55 O HETATM 0 HG3 DBU A 13 -14.255 -3.902 10.662 1.00 52.42 H new HETATM 0 HG2 DBU A 13 -15.794 -3.090 11.036 1.00 52.42 H new HETATM 0 HG1 DBU A 13 -15.778 -4.822 10.630 1.00 52.42 H new HETATM 0 HB DBU A 13 -16.015 -4.202 8.304 1.00 44.31 H new HETATM 0 H DBU A 13 -14.223 -1.744 10.329 1.00 54.32 H new ATOM 164 N ALA A 14 -15.443 -0.723 6.793 1.00 20.31 N ATOM 165 CA ALA A 14 -15.655 -0.241 5.434 1.00 1.31 C ATOM 166 C ALA A 14 -14.377 -0.347 4.608 1.00 12.34 C ATOM 167 O ALA A 14 -14.405 -0.780 3.457 1.00 5.42 O ATOM 168 CB ALA A 14 -16.154 1.197 5.456 1.00 24.41 C ATOM 0 H ALA A 14 -15.537 -0.008 7.514 1.00 20.31 H new ATOM 0 HA ALA A 14 -16.412 -0.870 4.966 1.00 1.31 H new ATOM 0 HB1 ALA A 14 -16.308 1.544 4.434 1.00 24.41 H new ATOM 0 HB2 ALA A 14 -17.096 1.247 6.002 1.00 24.41 H new ATOM 0 HB3 ALA A 14 -15.416 1.831 5.947 1.00 24.41 H new ATOM 174 N GLY A 15 -13.258 0.053 5.205 1.00 63.34 N ATOM 175 CA GLY A 15 -11.986 -0.005 4.509 1.00 45.23 C ATOM 176 C GLY A 15 -11.496 -1.426 4.312 1.00 50.21 C ATOM 177 O GLY A 15 -11.089 -1.803 3.213 1.00 32.50 O ATOM 0 H GLY A 15 -13.210 0.416 6.157 1.00 63.34 H new ATOM 0 HA2 GLY A 15 -12.085 0.480 3.538 1.00 45.23 H new ATOM 0 HA3 GLY A 15 -11.241 0.558 5.072 1.00 45.23 H new ATOM 181 N VAL A 16 -11.533 -2.216 5.380 1.00 72.20 N ATOM 182 CA VAL A 16 -11.089 -3.604 5.320 1.00 14.30 C ATOM 183 C VAL A 16 -11.731 -4.336 4.147 1.00 51.22 C ATOM 184 O VAL A 16 -11.049 -5.043 3.397 1.00 0.33 O ATOM 185 CB VAL A 16 -11.420 -4.356 6.623 1.00 11.40 C ATOM 186 CG1 VAL A 16 -11.179 -5.848 6.454 1.00 11.04 C ATOM 187 CG2 VAL A 16 -10.601 -3.802 7.779 1.00 32.24 C ATOM 0 H VAL A 16 -11.866 -1.919 6.297 1.00 72.20 H new ATOM 0 HA VAL A 16 -10.008 -3.585 5.185 1.00 14.30 H new ATOM 0 HB VAL A 16 -12.475 -4.207 6.851 1.00 11.40 H new ATOM 0 HG11 VAL A 16 -11.418 -6.363 7.385 1.00 11.04 H new ATOM 0 HG12 VAL A 16 -11.813 -6.231 5.654 1.00 11.04 H new ATOM 0 HG13 VAL A 16 -10.133 -6.021 6.202 1.00 11.04 H new ATOM 0 HG21 VAL A 16 -10.847 -4.344 8.692 1.00 32.24 H new ATOM 0 HG22 VAL A 16 -9.539 -3.920 7.562 1.00 32.24 H new ATOM 0 HG23 VAL A 16 -10.829 -2.745 7.913 1.00 32.24 H new HETATM 197 N DBU A 17 -13.039 -4.163 3.993 1.00 23.22 N HETATM 198 CA DBU A 17 -13.689 -4.811 2.985 1.00 23.13 C HETATM 199 CB DBU A 17 -14.770 -5.563 3.245 1.00 62.11 C HETATM 200 CG DBU A 17 -15.254 -5.679 4.661 1.00 45.22 C HETATM 201 C DBU A 17 -13.176 -4.680 1.562 1.00 52.40 C HETATM 202 O DBU A 17 -13.210 -5.630 0.780 1.00 13.20 O HETATM 0 HG3 DBU A 17 -14.467 -6.110 5.280 1.00 45.22 H new HETATM 0 HG2 DBU A 17 -15.513 -4.690 5.039 1.00 45.22 H new HETATM 0 HG1 DBU A 17 -16.134 -6.322 4.693 1.00 45.22 H new HETATM 0 HB DBU A 17 -15.289 -6.082 2.439 1.00 62.11 H new HETATM 0 H DBU A 17 -13.373 -4.248 4.953 1.00 23.22 H new ATOM 208 N VAL A 18 -12.727 -3.476 1.219 1.00 70.51 N ATOM 209 CA VAL A 18 -12.237 -3.198 -0.126 1.00 24.43 C ATOM 210 C VAL A 18 -10.888 -3.867 -0.368 1.00 74.43 C ATOM 211 O VAL A 18 -10.656 -4.466 -1.420 1.00 23.12 O ATOM 212 CB VAL A 18 -12.097 -1.684 -0.370 1.00 73.13 C ATOM 213 CG1 VAL A 18 -11.265 -1.418 -1.615 1.00 61.44 C ATOM 214 CG2 VAL A 18 -13.468 -1.035 -0.487 1.00 73.42 C ATOM 0 H VAL A 18 -12.693 -2.678 1.854 1.00 70.51 H new ATOM 0 HA VAL A 18 -12.972 -3.604 -0.821 1.00 24.43 H new ATOM 0 HB VAL A 18 -11.582 -1.242 0.483 1.00 73.13 H new ATOM 0 HG11 VAL A 18 -11.177 -0.343 -1.771 1.00 61.44 H new ATOM 0 HG12 VAL A 18 -10.272 -1.849 -1.488 1.00 61.44 H new ATOM 0 HG13 VAL A 18 -11.749 -1.872 -2.480 1.00 61.44 H new ATOM 0 HG21 VAL A 18 -13.351 0.035 -0.659 1.00 73.42 H new ATOM 0 HG22 VAL A 18 -14.011 -1.479 -1.321 1.00 73.42 H new ATOM 0 HG23 VAL A 18 -14.026 -1.195 0.436 1.00 73.42 H new HETATM 224 N DAL A 19 -10.002 -3.764 0.608 1.00 71.33 N HETATM 225 CA DAL A 19 -8.677 -4.353 0.499 1.00 74.35 C HETATM 226 CB DAL A 19 -7.911 -3.704 -0.650 1.00 20.15 C HETATM 227 C DAL A 19 -8.760 -5.863 0.275 1.00 14.32 C HETATM 228 O DAL A 19 -8.172 -6.399 -0.664 1.00 14.53 O HETATM 0 HB3 DAL A 19 -8.452 -3.862 -1.583 1.00 20.15 H new HETATM 0 HB2 DAL A 19 -7.814 -2.634 -0.464 1.00 20.15 H new HETATM 0 HA DAL A 19 -8.150 -4.174 1.436 1.00 74.35 H new ATOM 233 N ALA A 20 -9.494 -6.541 1.151 1.00 21.24 N ATOM 234 CA ALA A 20 -9.655 -7.987 1.056 1.00 41.31 C ATOM 235 C ALA A 20 -10.386 -8.374 -0.225 1.00 63.31 C ATOM 236 O ALA A 20 -10.584 -9.557 -0.505 1.00 0.45 O ATOM 237 CB ALA A 20 -10.400 -8.516 2.272 1.00 34.20 C ATOM 0 H ALA A 20 -9.987 -6.112 1.935 1.00 21.24 H new ATOM 0 HA ALA A 20 -8.663 -8.438 1.028 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -10.513 -9.597 2.188 1.00 34.20 H new ATOM 0 HB2 ALA A 20 -9.837 -8.279 3.175 1.00 34.20 H new ATOM 0 HB3 ALA A 20 -11.385 -8.051 2.326 1.00 34.20 H new ATOM 243 N SER A 21 -10.785 -7.371 -1.000 1.00 1.21 N ATOM 244 CA SER A 21 -11.498 -7.607 -2.250 1.00 13.04 C ATOM 245 C SER A 21 -10.521 -7.846 -3.396 1.00 43.13 C ATOM 246 O SER A 21 -10.679 -8.786 -4.177 1.00 3.41 O ATOM 247 CB SER A 21 -12.405 -6.419 -2.576 1.00 42.34 C ATOM 248 OG SER A 21 -13.744 -6.838 -2.772 1.00 13.33 O ATOM 0 H SER A 21 -10.627 -6.387 -0.784 1.00 1.21 H new ATOM 0 HA SER A 21 -12.111 -8.500 -2.127 1.00 13.04 H new ATOM 0 HB2 SER A 21 -12.363 -5.692 -1.765 1.00 42.34 H new ATOM 0 HB3 SER A 21 -12.043 -5.917 -3.473 1.00 42.34 H new ATOM 0 HG SER A 21 -14.303 -6.060 -2.977 1.00 13.33 H new ATOM 254 N LEU A 22 -9.510 -6.989 -3.492 1.00 12.10 N ATOM 255 CA LEU A 22 -8.505 -7.105 -4.543 1.00 73.21 C ATOM 256 C LEU A 22 -7.109 -7.253 -3.947 1.00 61.34 C ATOM 257 O LEU A 22 -6.348 -8.141 -4.334 1.00 51.01 O ATOM 258 CB LEU A 22 -8.554 -5.882 -5.460 1.00 41.20 C ATOM 259 CG LEU A 22 -9.945 -5.318 -5.754 1.00 4.14 C ATOM 260 CD1 LEU A 22 -9.852 -4.140 -6.711 1.00 62.11 C ATOM 261 CD2 LEU A 22 -10.850 -6.401 -6.323 1.00 2.51 C ATOM 0 H LEU A 22 -9.365 -6.206 -2.855 1.00 12.10 H new ATOM 0 HA LEU A 22 -8.727 -7.998 -5.127 1.00 73.21 H new ATOM 0 HB2 LEU A 22 -7.951 -5.092 -5.012 1.00 41.20 H new ATOM 0 HB3 LEU A 22 -8.083 -6.144 -6.407 1.00 41.20 H new ATOM 0 HG LEU A 22 -10.379 -4.965 -4.818 1.00 4.14 H new ATOM 0 HD11 LEU A 22 -10.851 -3.752 -6.909 1.00 62.11 H new ATOM 0 HD12 LEU A 22 -9.240 -3.356 -6.265 1.00 62.11 H new ATOM 0 HD13 LEU A 22 -9.398 -4.466 -7.647 1.00 62.11 H new ATOM 0 HD21 LEU A 22 -11.836 -5.982 -6.526 1.00 2.51 H new ATOM 0 HD22 LEU A 22 -10.421 -6.785 -7.249 1.00 2.51 H new ATOM 0 HD23 LEU A 22 -10.943 -7.213 -5.602 1.00 2.51 H new ATOM 273 N CYS A 23 -6.779 -6.379 -3.002 1.00 63.34 N ATOM 274 CA CYS A 23 -5.475 -6.413 -2.351 1.00 41.20 C ATOM 275 C CYS A 23 -4.890 -7.822 -2.376 1.00 73.13 C ATOM 276 O CYS A 23 -5.508 -8.786 -1.922 1.00 41.44 O ATOM 277 CB CYS A 23 -5.591 -5.923 -0.906 1.00 44.33 C ATOM 278 SG CYS A 23 -6.239 -4.228 -0.746 1.00 34.13 S ATOM 0 H CYS A 23 -7.397 -5.638 -2.670 1.00 63.34 H new ATOM 0 HA CYS A 23 -4.805 -5.751 -2.900 1.00 41.20 H new ATOM 0 HB2 CYS A 23 -6.240 -6.603 -0.354 1.00 44.33 H new ATOM 0 HB3 CYS A 23 -4.608 -5.971 -0.437 1.00 44.33 H new ATOM 283 N PRO A 24 -3.670 -7.947 -2.920 1.00 12.25 N ATOM 284 CA PRO A 24 -2.975 -9.233 -3.017 1.00 24.54 C ATOM 285 C PRO A 24 -2.998 -10.006 -1.702 1.00 4.41 C ATOM 286 O PRO A 24 -2.729 -9.444 -0.639 1.00 30.12 O ATOM 287 CB PRO A 24 -1.541 -8.835 -3.378 1.00 74.51 C ATOM 288 CG PRO A 24 -1.675 -7.520 -4.065 1.00 32.24 C ATOM 289 CD PRO A 24 -2.876 -6.841 -3.480 1.00 64.13 C ATOM 0 HA PRO A 24 -3.444 -9.896 -3.744 1.00 24.54 H new ATOM 0 HB2 PRO A 24 -0.916 -8.755 -2.488 1.00 74.51 H new ATOM 0 HB3 PRO A 24 -1.076 -9.576 -4.028 1.00 74.51 H new ATOM 0 HG2 PRO A 24 -0.780 -6.915 -3.918 1.00 32.24 H new ATOM 0 HG3 PRO A 24 -1.794 -7.657 -5.140 1.00 32.24 H new ATOM 0 HD2 PRO A 24 -2.594 -6.122 -2.711 1.00 64.13 H new ATOM 0 HD3 PRO A 24 -3.434 -6.293 -4.239 1.00 64.13 H new HETATM 297 N DBB A 25 -3.317 -11.286 -1.782 1.00 72.40 N HETATM 298 CA DBB A 25 -3.384 -12.136 -0.605 1.00 32.10 C HETATM 299 C DBB A 25 -4.800 -12.196 -0.064 1.00 34.24 C HETATM 300 O DBB A 25 -5.058 -12.864 0.944 1.00 51.04 O HETATM 301 CB DBB A 25 -2.894 -13.563 -0.927 1.00 61.24 C HETATM 302 CG DBB A 25 -1.390 -13.636 -0.664 1.00 1.40 C HETATM 0 HG3 DBB A 25 -0.874 -12.916 -1.299 1.00 1.40 H new HETATM 0 HG2 DBB A 25 -1.192 -13.404 0.383 1.00 1.40 H new HETATM 0 HG1 DBB A 25 -1.030 -14.640 -0.888 1.00 1.40 H new HETATM 0 HB2 DBB A 25 -3.108 -13.810 -1.967 1.00 61.24 H new HETATM 0 HA DBB A 25 -2.732 -11.701 0.153 1.00 32.10 H new HETATM 309 N DBU A 26 -5.712 -11.486 -0.718 1.00 44.31 N HETATM 310 CA DBU A 26 -6.994 -11.451 -0.258 1.00 54.44 C HETATM 311 CB DBU A 26 -7.446 -10.383 0.419 1.00 30.53 C HETATM 312 CG DBU A 26 -6.519 -9.229 0.662 1.00 45.12 C HETATM 313 C DBU A 26 -7.911 -12.634 -0.515 1.00 1.22 C HETATM 314 O DBU A 26 -8.915 -12.825 0.171 1.00 75.32 O HETATM 0 HG3 DBU A 26 -5.656 -9.570 1.235 1.00 45.12 H new HETATM 0 HG2 DBU A 26 -6.184 -8.824 -0.293 1.00 45.12 H new HETATM 0 HG1 DBU A 26 -7.042 -8.453 1.221 1.00 45.12 H new HETATM 0 HB DBU A 26 -8.472 -10.355 0.787 1.00 30.53 H new ATOM 320 N LYS A 27 -7.574 -13.414 -1.536 1.00 24.43 N ATOM 321 CA LYS A 27 -8.381 -14.567 -1.917 1.00 62.14 C ATOM 322 C LYS A 27 -7.579 -15.859 -1.791 1.00 40.44 C ATOM 323 O LYS A 27 -8.020 -16.921 -2.232 1.00 43.52 O ATOM 324 CB LYS A 27 -8.889 -14.408 -3.352 1.00 44.52 C ATOM 325 CG LYS A 27 -7.799 -14.545 -4.402 1.00 13.13 C ATOM 326 CD LYS A 27 -7.954 -15.827 -5.202 1.00 34.32 C ATOM 327 CE LYS A 27 -9.245 -15.829 -6.007 1.00 64.23 C ATOM 328 NZ LYS A 27 -9.029 -15.353 -7.402 1.00 2.35 N ATOM 0 H LYS A 27 -6.747 -13.269 -2.115 1.00 24.43 H new ATOM 0 HA LYS A 27 -9.233 -14.622 -1.240 1.00 62.14 H new ATOM 0 HB2 LYS A 27 -9.660 -15.155 -3.541 1.00 44.52 H new ATOM 0 HB3 LYS A 27 -9.361 -13.431 -3.455 1.00 44.52 H new ATOM 0 HG2 LYS A 27 -7.832 -13.689 -5.075 1.00 13.13 H new ATOM 0 HG3 LYS A 27 -6.822 -14.533 -3.918 1.00 13.13 H new ATOM 0 HD2 LYS A 27 -7.104 -15.942 -5.875 1.00 34.32 H new ATOM 0 HD3 LYS A 27 -7.944 -16.682 -4.526 1.00 34.32 H new ATOM 0 HE2 LYS A 27 -9.659 -16.837 -6.027 1.00 64.23 H new ATOM 0 HE3 LYS A 27 -9.981 -15.192 -5.516 1.00 64.23 H new ATOM 0 HZ1 LYS A 27 -9.932 -15.369 -7.918 1.00 2.35 H new ATOM 0 HZ2 LYS A 27 -8.658 -14.382 -7.384 1.00 2.35 H new ATOM 0 HZ3 LYS A 27 -8.346 -15.976 -7.879 1.00 2.35 H new ATOM 342 N CYS A 28 -6.400 -15.761 -1.186 1.00 31.00 N ATOM 343 CA CYS A 28 -5.537 -16.921 -1.001 1.00 22.14 C ATOM 344 C CYS A 28 -5.895 -17.666 0.282 1.00 70.30 C ATOM 345 O CYS A 28 -5.099 -17.722 1.220 1.00 10.25 O ATOM 346 CB CYS A 28 -4.069 -16.490 -0.960 1.00 15.30 C ATOM 347 SG CYS A 28 -3.778 -14.929 -0.067 1.00 22.14 S ATOM 0 H CYS A 28 -6.020 -14.890 -0.815 1.00 31.00 H new ATOM 0 HA CYS A 28 -5.688 -17.593 -1.846 1.00 22.14 H new ATOM 0 HB2 CYS A 28 -3.482 -17.280 -0.491 1.00 15.30 H new ATOM 0 HB3 CYS A 28 -3.703 -16.386 -1.981 1.00 15.30 H new HETATM 352 N DBB A 29 -7.089 -18.233 0.313 1.00 73.41 N HETATM 353 CA DBB A 29 -7.561 -18.967 1.475 1.00 20.32 C HETATM 354 C DBB A 29 -8.580 -18.153 2.250 1.00 40.41 C HETATM 355 O DBB A 29 -9.422 -18.707 2.956 1.00 22.32 O HETATM 356 CB DBB A 29 -8.186 -20.315 1.059 1.00 74.11 C HETATM 357 CG DBB A 29 -7.962 -21.327 2.182 1.00 31.13 C HETATM 0 HG3 DBB A 29 -6.892 -21.452 2.351 1.00 31.13 H new HETATM 0 HG2 DBB A 29 -8.434 -20.967 3.096 1.00 31.13 H new HETATM 0 HG1 DBB A 29 -8.399 -22.285 1.901 1.00 31.13 H new HETATM 0 HB2 DBB A 29 -7.734 -20.671 0.134 1.00 74.11 H new HETATM 0 HA DBB A 29 -6.700 -19.159 2.115 1.00 20.32 H new ATOM 364 N SER A 30 -8.491 -16.832 2.132 1.00 1.42 N ATOM 365 CA SER A 30 -9.396 -15.938 2.845 1.00 1.14 C ATOM 366 C SER A 30 -10.820 -16.068 2.312 1.00 5.34 C ATOM 367 O SER A 30 -11.743 -16.405 3.053 1.00 20.33 O ATOM 368 CB SER A 30 -8.921 -14.489 2.718 1.00 75.04 C ATOM 369 OG SER A 30 -9.952 -13.658 2.212 1.00 43.23 O ATOM 0 H SER A 30 -7.801 -16.357 1.549 1.00 1.42 H new ATOM 0 HA SER A 30 -9.394 -16.222 3.897 1.00 1.14 H new ATOM 0 HB2 SER A 30 -8.598 -14.122 3.692 1.00 75.04 H new ATOM 0 HB3 SER A 30 -8.055 -14.443 2.057 1.00 75.04 H new ATOM 0 HG SER A 30 -9.837 -13.546 1.245 1.00 43.23 H new ATOM 375 N ARG A 31 -10.989 -15.797 1.022 1.00 4.24 N ATOM 376 CA ARG A 31 -12.299 -15.882 0.389 1.00 11.32 C ATOM 377 C ARG A 31 -12.297 -16.922 -0.727 1.00 34.32 C ATOM 378 O ARG A 31 -12.839 -16.690 -1.808 1.00 34.02 O ATOM 379 CB ARG A 31 -12.708 -14.518 -0.171 1.00 63.11 C ATOM 380 CG ARG A 31 -14.029 -14.539 -0.923 1.00 23.45 C ATOM 381 CD ARG A 31 -13.851 -14.122 -2.374 1.00 2.42 C ATOM 382 NE ARG A 31 -15.092 -14.242 -3.134 1.00 41.01 N ATOM 383 CZ ARG A 31 -15.349 -13.547 -4.237 1.00 23.13 C ATOM 384 NH1 ARG A 31 -14.455 -12.687 -4.706 1.00 21.25 N ATOM 385 NH2 ARG A 31 -16.501 -13.712 -4.873 1.00 73.01 N ATOM 0 H ARG A 31 -10.235 -15.517 0.395 1.00 4.24 H new ATOM 0 HA ARG A 31 -13.021 -16.188 1.146 1.00 11.32 H new ATOM 0 HB2 ARG A 31 -12.778 -13.804 0.650 1.00 63.11 H new ATOM 0 HB3 ARG A 31 -11.925 -14.160 -0.839 1.00 63.11 H new ATOM 0 HG2 ARG A 31 -14.457 -15.541 -0.881 1.00 23.45 H new ATOM 0 HG3 ARG A 31 -14.737 -13.869 -0.435 1.00 23.45 H new ATOM 0 HD2 ARG A 31 -13.499 -13.091 -2.414 1.00 2.42 H new ATOM 0 HD3 ARG A 31 -13.081 -14.740 -2.837 1.00 2.42 H new ATOM 0 HE ARG A 31 -15.801 -14.895 -2.800 1.00 41.01 H new ATOM 0 HH11 ARG A 31 -13.568 -12.558 -4.220 1.00 21.25 H new ATOM 0 HH12 ARG A 31 -14.655 -12.155 -5.553 1.00 21.25 H new ATOM 0 HH21 ARG A 31 -17.191 -14.373 -4.516 1.00 73.01 H new ATOM 0 HH22 ARG A 31 -16.697 -13.178 -5.720 1.00 73.01 H new ATOM 399 N CYS A 32 -11.684 -18.070 -0.458 1.00 11.05 N ATOM 400 CA CYS A 32 -11.610 -19.146 -1.438 1.00 32.41 C ATOM 401 C CYS A 32 -12.864 -20.014 -1.389 1.00 34.24 C ATOM 402 O CYS A 32 -12.990 -20.983 -2.137 1.00 60.52 O ATOM 403 CB CYS A 32 -10.371 -20.008 -1.188 1.00 44.21 C ATOM 404 SG CYS A 32 -9.953 -20.217 0.573 1.00 51.13 S ATOM 0 H CYS A 32 -11.231 -18.279 0.432 1.00 11.05 H new ATOM 0 HA CYS A 32 -11.538 -18.697 -2.428 1.00 32.41 H new ATOM 0 HB2 CYS A 32 -10.530 -20.991 -1.632 1.00 44.21 H new ATOM 0 HB3 CYS A 32 -9.520 -19.560 -1.702 1.00 44.21 H new TER 409 CYS A 32