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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -124:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -21.184 0.629 14.339 1.00 73.02 C HETATM 2 C3 2KT A 1 -20.837 0.559 15.579 1.00 54.03 C HETATM 3 C2 2KT A 1 -21.808 0.383 16.383 1.00 61.13 C HETATM 4 O3 2KT A 1 -22.400 -0.697 16.449 1.00 63.41 O HETATM 5 C1 2KT A 1 -22.207 1.383 17.180 1.00 31.42 C HETATM 6 O1 2KT A 1 -23.316 1.883 16.964 1.00 44.44 O HETATM 0 H43 2KT A 1 -21.677 -0.298 14.046 1.00 73.02 H new HETATM 0 H42 2KT A 1 -21.870 1.465 14.200 1.00 73.02 H new HETATM 0 H41 2KT A 1 -20.299 0.779 13.721 1.00 73.02 H new HETATM 0 H32 2KT A 1 -20.127 -0.259 15.700 1.00 54.03 H new HETATM 0 H31 2KT A 1 -20.316 1.477 15.851 1.00 54.03 H new HETATM 12 N DBU A 2 -21.404 1.788 18.157 1.00 41.02 N HETATM 13 CA DBU A 2 -21.812 2.783 18.994 1.00 15.11 C HETATM 14 CB DBU A 2 -22.808 2.571 19.869 1.00 30.11 C HETATM 15 CG DBU A 2 -23.463 1.222 19.913 1.00 35.44 C HETATM 16 C DBU A 2 -21.134 4.140 18.926 1.00 14.01 C HETATM 17 O DBU A 2 -21.353 4.934 18.011 1.00 45.02 O HETATM 0 HG3 DBU A 2 -23.902 0.999 18.941 1.00 35.44 H new HETATM 0 HG2 DBU A 2 -22.719 0.464 20.158 1.00 35.44 H new HETATM 0 HG1 DBU A 2 -24.245 1.222 20.673 1.00 35.44 H new HETATM 0 HB DBU A 2 -23.136 3.367 20.537 1.00 30.11 H new ATOM 23 N PRO A 3 -20.310 4.431 19.943 1.00 24.31 N ATOM 24 CA PRO A 3 -19.603 5.711 20.048 1.00 21.32 C ATOM 25 C PRO A 3 -18.512 5.859 18.993 1.00 55.23 C ATOM 26 O PRO A 3 -17.345 6.070 19.319 1.00 64.44 O ATOM 27 CB PRO A 3 -18.988 5.662 21.449 1.00 0.51 C ATOM 28 CG PRO A 3 -18.848 4.210 21.752 1.00 42.55 C ATOM 29 CD PRO A 3 -20.003 3.532 21.069 1.00 61.15 C ATOM 0 HA PRO A 3 -20.269 6.559 19.889 1.00 21.32 H new ATOM 0 HB2 PRO A 3 -18.022 6.167 21.475 1.00 0.51 H new ATOM 0 HB3 PRO A 3 -19.627 6.159 22.179 1.00 0.51 H new ATOM 0 HG2 PRO A 3 -17.897 3.825 21.385 1.00 42.55 H new ATOM 0 HG3 PRO A 3 -18.871 4.032 22.827 1.00 42.55 H new ATOM 0 HD2 PRO A 3 -19.736 2.533 20.724 1.00 61.15 H new ATOM 0 HD3 PRO A 3 -20.856 3.420 21.738 1.00 61.15 H new ATOM 37 N ALA A 4 -18.902 5.749 17.727 1.00 63.32 N ATOM 38 CA ALA A 4 -17.957 5.873 16.623 1.00 13.45 C ATOM 39 C ALA A 4 -17.753 7.335 16.238 1.00 20.42 C ATOM 40 O ALA A 4 -18.105 7.747 15.128 1.00 64.44 O ATOM 41 CB ALA A 4 -18.439 5.071 15.423 1.00 2.45 C ATOM 0 H ALA A 4 -19.865 5.574 17.440 1.00 63.32 H new ATOM 0 HA ALA A 4 -16.997 5.473 16.951 1.00 13.45 H new ATOM 0 HB1 ALA A 4 -17.724 5.173 14.607 1.00 2.45 H new ATOM 0 HB2 ALA A 4 -18.527 4.020 15.699 1.00 2.45 H new ATOM 0 HB3 ALA A 4 -19.411 5.445 15.102 1.00 2.45 H new HETATM 47 N DBU A 5 -17.187 8.110 17.156 1.00 60.41 N HETATM 48 CA DBU A 5 -17.002 9.435 16.896 1.00 71.24 C HETATM 49 CB DBU A 5 -17.130 10.345 17.874 1.00 44.22 C HETATM 50 CG DBU A 5 -17.477 9.882 19.259 1.00 41.54 C HETATM 51 C DBU A 5 -16.655 9.876 15.485 1.00 44.21 C HETATM 52 O DBU A 5 -17.538 10.069 14.643 1.00 43.55 O HETATM 0 HG3 DBU A 5 -18.437 9.365 19.240 1.00 41.54 H new HETATM 0 HG2 DBU A 5 -16.705 9.201 19.619 1.00 41.54 H new HETATM 0 HG1 DBU A 5 -17.541 10.743 19.925 1.00 41.54 H new HETATM 0 HB DBU A 5 -16.984 11.405 17.666 1.00 44.22 H new HETATM 0 H DBU A 5 -17.425 7.804 18.099 1.00 60.41 H new HETATM 58 N DBU A 6 -15.363 10.066 15.242 1.00 71.24 N HETATM 59 CA DBU A 6 -14.969 10.525 14.020 1.00 14.10 C HETATM 60 CB DBU A 6 -15.183 11.804 13.672 1.00 74.31 C HETATM 61 CG DBU A 6 -15.861 12.721 14.648 1.00 70.41 C HETATM 62 C DBU A 6 -14.289 9.575 13.050 1.00 2.43 C HETATM 63 O DBU A 6 -13.594 9.992 12.122 1.00 50.50 O HETATM 0 HG3 DBU A 6 -16.852 12.333 14.884 1.00 70.41 H new HETATM 0 HG2 DBU A 6 -15.269 12.782 15.561 1.00 70.41 H new HETATM 0 HG1 DBU A 6 -15.955 13.714 14.209 1.00 70.41 H new HETATM 0 HB DBU A 6 -14.869 12.171 12.695 1.00 74.31 H new HETATM 69 N DAL A 7 -14.465 8.287 13.289 1.00 74.20 N HETATM 70 CA DAL A 7 -13.838 7.267 12.465 1.00 72.25 C HETATM 71 CB DAL A 7 -14.726 6.946 11.267 1.00 74.54 C HETATM 72 C DAL A 7 -13.573 5.993 13.267 1.00 53.54 C HETATM 73 O DAL A 7 -12.415 5.652 13.526 1.00 21.12 O HETATM 0 HB3 DAL A 7 -15.691 6.581 11.617 1.00 74.54 H new HETATM 0 HB2 DAL A 7 -14.873 7.847 10.672 1.00 74.54 H new HETATM 0 HA DAL A 7 -12.882 7.656 12.116 1.00 72.25 H new HETATM 78 N DHA A 8 -14.650 5.312 13.651 1.00 52.01 N HETATM 79 CA DHA A 8 -14.537 4.155 14.377 1.00 2.15 C HETATM 80 CB DHA A 8 -14.169 4.205 15.663 1.00 12.42 C HETATM 81 C DHA A 8 -14.774 2.907 13.760 1.00 5.21 C HETATM 82 O DHA A 8 -14.124 2.544 12.780 1.00 63.12 O HETATM 0 HB2 DHA A 8 -14.079 3.285 16.240 1.00 12.42 H new HETATM 0 HB1 DHA A 8 -13.959 5.166 16.133 1.00 12.42 H new ATOM 86 N TRP A 9 -15.792 2.211 14.251 1.00 14.21 N ATOM 87 CA TRP A 9 -16.216 0.950 13.652 1.00 3.42 C ATOM 88 C TRP A 9 -16.570 1.138 12.181 1.00 12.43 C ATOM 89 O TRP A 9 -16.316 0.263 11.354 1.00 71.44 O ATOM 90 CB TRP A 9 -17.416 0.380 14.410 1.00 64.31 C ATOM 91 CG TRP A 9 -17.031 -0.402 15.629 1.00 21.41 C ATOM 92 CD1 TRP A 9 -17.527 -0.248 16.892 1.00 31.21 C ATOM 93 CD2 TRP A 9 -16.068 -1.459 15.701 1.00 64.24 C ATOM 94 NE1 TRP A 9 -16.930 -1.146 17.745 1.00 52.45 N ATOM 95 CE2 TRP A 9 -16.032 -1.900 17.038 1.00 62.51 C ATOM 96 CE3 TRP A 9 -15.233 -2.077 14.765 1.00 35.11 C ATOM 97 CZ2 TRP A 9 -15.194 -2.929 17.460 1.00 62.22 C ATOM 98 CZ3 TRP A 9 -14.402 -3.098 15.185 1.00 12.25 C ATOM 99 CH2 TRP A 9 -14.388 -3.516 16.523 1.00 63.23 C ATOM 0 H TRP A 9 -16.340 2.498 15.062 1.00 14.21 H new ATOM 0 HA TRP A 9 -15.386 0.247 13.719 1.00 3.42 H new ATOM 0 HB2 TRP A 9 -18.073 1.198 14.705 1.00 64.31 H new ATOM 0 HB3 TRP A 9 -17.988 -0.262 13.740 1.00 64.31 H new ATOM 0 HD1 TRP A 9 -18.278 0.473 17.179 1.00 31.21 H new ATOM 0 HE1 TRP A 9 -17.124 -1.236 18.742 1.00 52.45 H new ATOM 0 HE3 TRP A 9 -15.237 -1.762 13.732 1.00 35.11 H new ATOM 0 HZ2 TRP A 9 -15.181 -3.252 18.490 1.00 62.22 H new ATOM 0 HZ3 TRP A 9 -13.753 -3.582 14.471 1.00 12.25 H new ATOM 0 HH2 TRP A 9 -13.728 -4.317 16.820 1.00 63.23 H new ATOM 110 N THR A 10 -17.159 2.287 11.861 1.00 61.43 N ATOM 111 CA THR A 10 -17.549 2.589 10.489 1.00 30.34 C ATOM 112 C THR A 10 -16.335 2.627 9.568 1.00 11.22 C ATOM 113 O THR A 10 -16.272 1.899 8.577 1.00 5.11 O ATOM 114 CB THR A 10 -18.290 3.936 10.400 1.00 50.10 C ATOM 115 OG1 THR A 10 -19.491 3.888 11.179 1.00 25.40 O ATOM 116 CG2 THR A 10 -18.630 4.272 8.956 1.00 41.03 C ATOM 0 H THR A 10 -17.376 3.023 12.533 1.00 61.43 H new ATOM 0 HA THR A 10 -18.220 1.792 10.168 1.00 30.34 H new ATOM 0 HB THR A 10 -17.634 4.713 10.793 1.00 50.10 H new ATOM 0 HG1 THR A 10 -19.955 4.749 11.118 1.00 25.40 H new ATOM 0 HG21 THR A 10 -19.153 5.228 8.918 1.00 41.03 H new ATOM 0 HG22 THR A 10 -17.712 4.337 8.372 1.00 41.03 H new ATOM 0 HG23 THR A 10 -19.269 3.492 8.542 1.00 41.03 H new ATOM 124 N CYS A 11 -15.372 3.480 9.901 1.00 13.42 N ATOM 125 CA CYS A 11 -14.159 3.614 9.104 1.00 0.11 C ATOM 126 C CYS A 11 -13.476 2.262 8.922 1.00 22.23 C ATOM 127 O CYS A 11 -12.923 1.972 7.861 1.00 5.20 O ATOM 128 CB CYS A 11 -13.195 4.600 9.766 1.00 3.15 C ATOM 129 SG CYS A 11 -13.814 6.312 9.838 1.00 70.25 S ATOM 0 H CYS A 11 -15.409 4.089 10.718 1.00 13.42 H new ATOM 0 HA CYS A 11 -14.439 3.995 8.122 1.00 0.11 H new ATOM 0 HB2 CYS A 11 -12.983 4.259 10.779 1.00 3.15 H new ATOM 0 HB3 CYS A 11 -12.251 4.589 9.222 1.00 3.15 H new ATOM 134 N ILE A 12 -13.519 1.439 9.964 1.00 31.44 N ATOM 135 CA ILE A 12 -12.906 0.117 9.919 1.00 1.03 C ATOM 136 C ILE A 12 -13.563 -0.758 8.858 1.00 75.23 C ATOM 137 O ILE A 12 -12.962 -1.044 7.817 1.00 50.31 O ATOM 138 CB ILE A 12 -12.998 -0.593 11.283 1.00 64.01 C ATOM 139 CG1 ILE A 12 -11.986 0.005 12.263 1.00 54.20 C ATOM 140 CG2 ILE A 12 -12.764 -2.087 11.119 1.00 71.43 C ATOM 141 CD1 ILE A 12 -12.010 -0.646 13.628 1.00 64.41 C ATOM 0 H ILE A 12 -13.972 1.664 10.850 1.00 31.44 H new ATOM 0 HA ILE A 12 -11.856 0.265 9.665 1.00 1.03 H new ATOM 0 HB ILE A 12 -13.999 -0.444 11.687 1.00 64.01 H new ATOM 0 HG12 ILE A 12 -10.985 -0.089 11.842 1.00 54.20 H new ATOM 0 HG13 ILE A 12 -12.186 1.071 12.374 1.00 54.20 H new ATOM 0 HG21 ILE A 12 -12.832 -2.575 12.091 1.00 71.43 H new ATOM 0 HG22 ILE A 12 -13.519 -2.502 10.451 1.00 71.43 H new ATOM 0 HG23 ILE A 12 -11.773 -2.256 10.697 1.00 71.43 H new ATOM 0 HD11 ILE A 12 -11.268 -0.172 14.270 1.00 64.41 H new ATOM 0 HD12 ILE A 12 -13.000 -0.529 14.070 1.00 64.41 H new ATOM 0 HD13 ILE A 12 -11.780 -1.707 13.529 1.00 64.41 H new HETATM 153 N DBU A 13 -14.795 -1.178 9.125 1.00 42.41 N HETATM 154 CA DBU A 13 -15.436 -1.989 8.237 1.00 31.10 C HETATM 155 CB DBU A 13 -16.014 -3.128 8.650 1.00 63.30 C HETATM 156 CG DBU A 13 -15.944 -3.495 10.104 1.00 55.43 C HETATM 157 C DBU A 13 -15.489 -1.596 6.771 1.00 25.42 C HETATM 158 O DBU A 13 -15.380 -2.438 5.880 1.00 23.44 O HETATM 0 HG3 DBU A 13 -14.901 -3.594 10.404 1.00 55.43 H new HETATM 0 HG2 DBU A 13 -16.421 -2.716 10.699 1.00 55.43 H new HETATM 0 HG1 DBU A 13 -16.460 -4.442 10.266 1.00 55.43 H new HETATM 0 HB DBU A 13 -16.527 -3.777 7.940 1.00 63.30 H new HETATM 0 H DBU A 13 -14.752 -1.435 10.111 1.00 42.41 H new ATOM 164 N ALA A 14 -15.690 -0.306 6.526 1.00 2.32 N ATOM 165 CA ALA A 14 -15.795 0.206 5.166 1.00 45.35 C ATOM 166 C ALA A 14 -14.477 0.043 4.415 1.00 53.33 C ATOM 167 O ALA A 14 -14.459 -0.371 3.257 1.00 61.44 O ATOM 168 CB ALA A 14 -16.217 1.668 5.183 1.00 72.24 C ATOM 0 H ALA A 14 -15.783 0.404 7.252 1.00 2.32 H new ATOM 0 HA ALA A 14 -16.556 -0.374 4.644 1.00 45.35 H new ATOM 0 HB1 ALA A 14 -16.291 2.037 4.160 1.00 72.24 H new ATOM 0 HB2 ALA A 14 -17.186 1.761 5.674 1.00 72.24 H new ATOM 0 HB3 ALA A 14 -15.477 2.254 5.727 1.00 72.24 H new ATOM 174 N GLY A 15 -13.376 0.373 5.082 1.00 2.44 N ATOM 175 CA GLY A 15 -12.069 0.257 4.462 1.00 52.34 C ATOM 176 C GLY A 15 -11.644 -1.185 4.271 1.00 22.14 C ATOM 177 O GLY A 15 -11.195 -1.571 3.192 1.00 51.52 O ATOM 0 H GLY A 15 -13.366 0.719 6.041 1.00 2.44 H new ATOM 0 HA2 GLY A 15 -12.083 0.759 3.495 1.00 52.34 H new ATOM 0 HA3 GLY A 15 -11.331 0.771 5.078 1.00 52.34 H new ATOM 181 N VAL A 16 -11.783 -1.985 5.324 1.00 70.32 N ATOM 182 CA VAL A 16 -11.409 -3.393 5.268 1.00 32.52 C ATOM 183 C VAL A 16 -12.020 -4.077 4.050 1.00 53.40 C ATOM 184 O VAL A 16 -11.334 -4.809 3.329 1.00 32.23 O ATOM 185 CB VAL A 16 -11.852 -4.142 6.539 1.00 31.31 C ATOM 186 CG1 VAL A 16 -11.672 -5.643 6.365 1.00 1.43 C ATOM 187 CG2 VAL A 16 -11.079 -3.641 7.749 1.00 2.23 C ATOM 0 H VAL A 16 -12.152 -1.682 6.225 1.00 70.32 H new ATOM 0 HA VAL A 16 -10.322 -3.429 5.194 1.00 32.52 H new ATOM 0 HB VAL A 16 -12.911 -3.944 6.706 1.00 31.31 H new ATOM 0 HG11 VAL A 16 -11.990 -6.155 7.273 1.00 1.43 H new ATOM 0 HG12 VAL A 16 -12.275 -5.987 5.524 1.00 1.43 H new ATOM 0 HG13 VAL A 16 -10.622 -5.864 6.173 1.00 1.43 H new ATOM 0 HG21 VAL A 16 -11.405 -4.181 8.638 1.00 2.23 H new ATOM 0 HG22 VAL A 16 -10.013 -3.807 7.594 1.00 2.23 H new ATOM 0 HG23 VAL A 16 -11.264 -2.575 7.884 1.00 2.23 H new HETATM 197 N DBU A 17 -13.306 -3.834 3.826 1.00 54.31 N HETATM 198 CA DBU A 17 -13.931 -4.434 2.774 1.00 62.35 C HETATM 199 CB DBU A 17 -15.063 -5.130 2.961 1.00 71.54 C HETATM 200 CG DBU A 17 -15.633 -5.236 4.345 1.00 24.40 C HETATM 201 C DBU A 17 -13.331 -4.314 1.384 1.00 73.14 C HETATM 202 O DBU A 17 -13.370 -5.252 0.587 1.00 34.23 O HETATM 0 HG3 DBU A 17 -14.907 -5.715 5.002 1.00 24.40 H new HETATM 0 HG2 DBU A 17 -15.861 -4.239 4.722 1.00 24.40 H new HETATM 0 HG1 DBU A 17 -16.546 -5.831 4.318 1.00 24.40 H new HETATM 0 HB DBU A 17 -15.561 -5.611 2.120 1.00 71.54 H new HETATM 0 H DBU A 17 -13.698 -3.912 4.764 1.00 54.31 H new ATOM 208 N VAL A 18 -12.801 -3.133 1.084 1.00 44.21 N ATOM 209 CA VAL A 18 -12.220 -2.866 -0.227 1.00 0.14 C ATOM 210 C VAL A 18 -10.897 -3.603 -0.402 1.00 73.42 C ATOM 211 O VAL A 18 -10.637 -4.202 -1.447 1.00 70.22 O ATOM 212 CB VAL A 18 -11.987 -1.359 -0.441 1.00 11.51 C ATOM 213 CG1 VAL A 18 -11.072 -1.124 -1.633 1.00 52.51 C ATOM 214 CG2 VAL A 18 -13.313 -0.636 -0.625 1.00 41.12 C ATOM 0 H VAL A 18 -12.762 -2.345 1.731 1.00 44.21 H new ATOM 0 HA VAL A 18 -12.934 -3.225 -0.969 1.00 0.14 H new ATOM 0 HB VAL A 18 -11.499 -0.955 0.446 1.00 11.51 H new ATOM 0 HG11 VAL A 18 -10.919 -0.053 -1.769 1.00 52.51 H new ATOM 0 HG12 VAL A 18 -10.112 -1.608 -1.456 1.00 52.51 H new ATOM 0 HG13 VAL A 18 -11.529 -1.542 -2.530 1.00 52.51 H new ATOM 0 HG21 VAL A 18 -13.130 0.428 -0.775 1.00 41.12 H new ATOM 0 HG22 VAL A 18 -13.831 -1.041 -1.494 1.00 41.12 H new ATOM 0 HG23 VAL A 18 -13.930 -0.776 0.263 1.00 41.12 H new HETATM 224 N DAL A 19 -10.064 -3.559 0.623 1.00 2.54 N HETATM 225 CA DAL A 19 -8.768 -4.216 0.581 1.00 70.22 C HETATM 226 CB DAL A 19 -7.904 -3.595 -0.512 1.00 63.41 C HETATM 227 C DAL A 19 -8.918 -5.716 0.330 1.00 25.25 C HETATM 228 O DAL A 19 -8.303 -6.272 -0.579 1.00 63.20 O HETATM 0 HB3 DAL A 19 -8.397 -3.713 -1.477 1.00 63.41 H new HETATM 0 HB2 DAL A 19 -7.762 -2.534 -0.305 1.00 63.41 H new HETATM 0 HA DAL A 19 -8.287 -4.077 1.549 1.00 70.22 H new ATOM 233 N ALA A 20 -9.738 -6.364 1.151 1.00 75.14 N ATOM 234 CA ALA A 20 -9.970 -7.798 1.024 1.00 12.41 C ATOM 235 C ALA A 20 -10.643 -8.130 -0.303 1.00 41.14 C ATOM 236 O ALA A 20 -10.886 -9.296 -0.612 1.00 33.51 O ATOM 237 CB ALA A 20 -10.814 -8.300 2.186 1.00 31.31 C ATOM 0 H ALA A 20 -10.253 -5.919 1.911 1.00 75.14 H new ATOM 0 HA ALA A 20 -9.003 -8.301 1.047 1.00 12.41 H new ATOM 0 HB1 ALA A 20 -10.980 -9.372 2.079 1.00 31.31 H new ATOM 0 HB2 ALA A 20 -10.294 -8.105 3.124 1.00 31.31 H new ATOM 0 HB3 ALA A 20 -11.774 -7.783 2.189 1.00 31.31 H new ATOM 243 N SER A 21 -10.942 -7.097 -1.085 1.00 63.20 N ATOM 244 CA SER A 21 -11.591 -7.280 -2.378 1.00 1.31 C ATOM 245 C SER A 21 -10.561 -7.557 -3.469 1.00 22.34 C ATOM 246 O SER A 21 -10.721 -8.478 -4.271 1.00 31.54 O ATOM 247 CB SER A 21 -12.412 -6.041 -2.740 1.00 0.54 C ATOM 248 OG SER A 21 -13.756 -6.386 -3.028 1.00 43.45 O ATOM 0 H SER A 21 -10.745 -6.125 -0.846 1.00 63.20 H new ATOM 0 HA SER A 21 -12.257 -8.140 -2.304 1.00 1.31 H new ATOM 0 HB2 SER A 21 -12.385 -5.329 -1.915 1.00 0.54 H new ATOM 0 HB3 SER A 21 -11.967 -5.546 -3.603 1.00 0.54 H new ATOM 0 HG SER A 21 -14.260 -5.577 -3.255 1.00 43.45 H new ATOM 254 N LEU A 22 -9.503 -6.754 -3.492 1.00 61.34 N ATOM 255 CA LEU A 22 -8.445 -6.912 -4.484 1.00 42.12 C ATOM 256 C LEU A 22 -7.097 -7.145 -3.810 1.00 24.12 C ATOM 257 O LEU A 22 -6.364 -8.069 -4.165 1.00 41.33 O ATOM 258 CB LEU A 22 -8.372 -5.675 -5.382 1.00 22.51 C ATOM 259 CG LEU A 22 -9.709 -5.030 -5.746 1.00 35.32 C ATOM 260 CD1 LEU A 22 -9.495 -3.844 -6.672 1.00 52.53 C ATOM 261 CD2 LEU A 22 -10.636 -6.051 -6.389 1.00 74.24 C ATOM 0 H LEU A 22 -9.355 -5.987 -2.836 1.00 61.34 H new ATOM 0 HA LEU A 22 -8.681 -7.784 -5.095 1.00 42.12 H new ATOM 0 HB2 LEU A 22 -7.754 -4.927 -4.886 1.00 22.51 H new ATOM 0 HB3 LEU A 22 -7.861 -5.950 -6.305 1.00 22.51 H new ATOM 0 HG LEU A 22 -10.178 -4.669 -4.830 1.00 35.32 H new ATOM 0 HD11 LEU A 22 -10.458 -3.398 -6.920 1.00 52.53 H new ATOM 0 HD12 LEU A 22 -8.869 -3.103 -6.175 1.00 52.53 H new ATOM 0 HD13 LEU A 22 -9.004 -4.180 -7.586 1.00 52.53 H new ATOM 0 HD21 LEU A 22 -11.583 -5.574 -6.642 1.00 74.24 H new ATOM 0 HD22 LEU A 22 -10.174 -6.442 -7.295 1.00 74.24 H new ATOM 0 HD23 LEU A 22 -10.816 -6.869 -5.691 1.00 74.24 H new ATOM 273 N CYS A 23 -6.776 -6.303 -2.833 1.00 70.11 N ATOM 274 CA CYS A 23 -5.517 -6.417 -2.107 1.00 32.43 C ATOM 275 C CYS A 23 -5.014 -7.858 -2.114 1.00 44.15 C ATOM 276 O CYS A 23 -5.703 -8.785 -1.690 1.00 74.33 O ATOM 277 CB CYS A 23 -5.690 -5.934 -0.666 1.00 12.25 C ATOM 278 SG CYS A 23 -6.260 -4.209 -0.523 1.00 70.43 S ATOM 0 H CYS A 23 -7.371 -5.534 -2.526 1.00 70.11 H new ATOM 0 HA CYS A 23 -4.779 -5.790 -2.608 1.00 32.43 H new ATOM 0 HB2 CYS A 23 -6.403 -6.584 -0.159 1.00 12.25 H new ATOM 0 HB3 CYS A 23 -4.739 -6.036 -0.143 1.00 12.25 H new ATOM 283 N PRO A 24 -3.782 -8.051 -2.608 1.00 64.21 N ATOM 284 CA PRO A 24 -3.157 -9.375 -2.682 1.00 73.55 C ATOM 285 C PRO A 24 -3.278 -10.148 -1.373 1.00 52.22 C ATOM 286 O PRO A 24 -3.042 -9.599 -0.296 1.00 15.21 O ATOM 287 CB PRO A 24 -1.690 -9.060 -2.984 1.00 12.35 C ATOM 288 CG PRO A 24 -1.720 -7.737 -3.669 1.00 73.41 C ATOM 289 CD PRO A 24 -2.903 -6.992 -3.131 1.00 43.31 C ATOM 0 HA PRO A 24 -3.633 -10.008 -3.430 1.00 73.55 H new ATOM 0 HB2 PRO A 24 -1.098 -9.019 -2.070 1.00 12.35 H new ATOM 0 HB3 PRO A 24 -1.244 -9.825 -3.619 1.00 12.35 H new ATOM 0 HG2 PRO A 24 -0.799 -7.185 -3.482 1.00 73.41 H new ATOM 0 HG3 PRO A 24 -1.802 -7.863 -4.749 1.00 73.41 H new ATOM 0 HD2 PRO A 24 -2.612 -6.292 -2.348 1.00 43.31 H new ATOM 0 HD3 PRO A 24 -3.397 -6.411 -3.910 1.00 43.31 H new HETATM 297 N DBB A 25 -3.644 -11.415 -1.474 1.00 1.32 N HETATM 298 CA DBB A 25 -3.805 -12.263 -0.305 1.00 3.44 C HETATM 299 C DBB A 25 -5.247 -12.262 0.167 1.00 22.03 C HETATM 300 O DBB A 25 -5.586 -12.937 1.145 1.00 11.22 O HETATM 301 CB DBB A 25 -3.362 -13.709 -0.608 1.00 65.12 C HETATM 302 CG DBB A 25 -1.876 -13.846 -0.277 1.00 24.03 C HETATM 0 HG3 DBB A 25 -1.302 -13.148 -0.886 1.00 24.03 H new HETATM 0 HG2 DBB A 25 -1.716 -13.624 0.778 1.00 24.03 H new HETATM 0 HG1 DBB A 25 -1.549 -14.864 -0.487 1.00 24.03 H new HETATM 0 HB2 DBB A 25 -3.539 -13.946 -1.657 1.00 65.12 H new HETATM 0 HA DBB A 25 -3.172 -11.858 0.485 1.00 3.44 H new HETATM 309 N DBU A 26 -6.089 -11.493 -0.513 1.00 44.40 N HETATM 310 CA DBU A 26 -7.389 -11.402 -0.114 1.00 61.11 C HETATM 311 CB DBU A 26 -7.831 -10.306 0.522 1.00 54.12 C HETATM 312 CG DBU A 26 -6.874 -9.181 0.786 1.00 50.33 C HETATM 313 C DBU A 26 -8.336 -12.556 -0.391 1.00 22.52 C HETATM 314 O DBU A 26 -9.292 -12.791 0.349 1.00 62.03 O HETATM 0 HG3 DBU A 26 -6.051 -9.541 1.403 1.00 50.33 H new HETATM 0 HG2 DBU A 26 -6.482 -8.807 -0.160 1.00 50.33 H new HETATM 0 HG1 DBU A 26 -7.393 -8.376 1.307 1.00 50.33 H new HETATM 0 HB DBU A 26 -8.870 -10.234 0.842 1.00 54.12 H new ATOM 320 N LYS A 27 -8.081 -13.262 -1.488 1.00 1.33 N ATOM 321 CA LYS A 27 -8.927 -14.377 -1.894 1.00 72.25 C ATOM 322 C LYS A 27 -8.235 -15.710 -1.630 1.00 23.32 C ATOM 323 O LYS A 27 -8.770 -16.773 -1.946 1.00 20.20 O ATOM 324 CB LYS A 27 -9.282 -14.260 -3.379 1.00 22.54 C ATOM 325 CG LYS A 27 -8.079 -14.361 -4.301 1.00 32.20 C ATOM 326 CD LYS A 27 -7.822 -15.797 -4.728 1.00 14.25 C ATOM 327 CE LYS A 27 -7.092 -15.860 -6.060 1.00 62.21 C ATOM 328 NZ LYS A 27 -5.615 -15.787 -5.887 1.00 24.33 N ATOM 0 H LYS A 27 -7.294 -13.081 -2.112 1.00 1.33 H new ATOM 0 HA LYS A 27 -9.842 -14.340 -1.303 1.00 72.25 H new ATOM 0 HB2 LYS A 27 -9.994 -15.044 -3.637 1.00 22.54 H new ATOM 0 HB3 LYS A 27 -9.782 -13.307 -3.551 1.00 22.54 H new ATOM 0 HG2 LYS A 27 -8.243 -13.742 -5.183 1.00 32.20 H new ATOM 0 HG3 LYS A 27 -7.197 -13.968 -3.795 1.00 32.20 H new ATOM 0 HD2 LYS A 27 -7.233 -16.305 -3.965 1.00 14.25 H new ATOM 0 HD3 LYS A 27 -8.770 -16.330 -4.806 1.00 14.25 H new ATOM 0 HE2 LYS A 27 -7.352 -16.786 -6.573 1.00 62.21 H new ATOM 0 HE3 LYS A 27 -7.424 -15.039 -6.695 1.00 62.21 H new ATOM 0 HZ1 LYS A 27 -5.154 -15.833 -6.818 1.00 24.33 H new ATOM 0 HZ2 LYS A 27 -5.364 -14.892 -5.420 1.00 24.33 H new ATOM 0 HZ3 LYS A 27 -5.294 -16.585 -5.302 1.00 24.33 H new ATOM 342 N CYS A 28 -7.042 -15.647 -1.047 1.00 13.13 N ATOM 343 CA CYS A 28 -6.277 -16.848 -0.738 1.00 64.51 C ATOM 344 C CYS A 28 -6.696 -17.430 0.609 1.00 2.53 C ATOM 345 O CYS A 28 -5.888 -17.518 1.535 1.00 1.20 O ATOM 346 CB CYS A 28 -4.779 -16.535 -0.727 1.00 71.42 C ATOM 347 SG CYS A 28 -4.340 -15.035 0.207 1.00 0.43 S ATOM 0 H CYS A 28 -6.584 -14.776 -0.779 1.00 13.13 H new ATOM 0 HA CYS A 28 -6.482 -17.587 -1.512 1.00 64.51 H new ATOM 0 HB2 CYS A 28 -4.244 -17.384 -0.302 1.00 71.42 H new ATOM 0 HB3 CYS A 28 -4.434 -16.424 -1.755 1.00 71.42 H new HETATM 352 N DBB A 29 -7.955 -17.821 0.709 1.00 21.32 N HETATM 353 CA DBB A 29 -8.488 -18.385 1.938 1.00 74.32 C HETATM 354 C DBB A 29 -9.146 -17.310 2.783 1.00 21.51 C HETATM 355 O DBB A 29 -9.954 -17.609 3.662 1.00 20.53 O HETATM 356 CB DBB A 29 -9.511 -19.500 1.633 1.00 22.24 C HETATM 357 CG DBB A 29 -9.459 -20.533 2.759 1.00 12.11 C HETATM 0 HG3 DBB A 29 -8.456 -20.956 2.818 1.00 12.11 H new HETATM 0 HG2 DBB A 29 -9.706 -20.052 3.705 1.00 12.11 H new HETATM 0 HG1 DBB A 29 -10.177 -21.328 2.557 1.00 12.11 H new HETATM 0 HB2 DBB A 29 -9.283 -19.971 0.677 1.00 22.24 H new HETATM 0 HA DBB A 29 -7.654 -18.813 2.494 1.00 74.32 H new ATOM 364 N SER A 30 -8.784 -16.057 2.529 1.00 61.01 N ATOM 365 CA SER A 30 -9.325 -14.936 3.288 1.00 31.14 C ATOM 366 C SER A 30 -10.829 -14.806 3.068 1.00 71.11 C ATOM 367 O SER A 30 -11.565 -14.393 3.964 1.00 55.33 O ATOM 368 CB SER A 30 -8.625 -13.636 2.888 1.00 52.11 C ATOM 369 OG SER A 30 -9.554 -12.571 2.773 1.00 64.51 O ATOM 0 H SER A 30 -8.118 -15.792 1.803 1.00 61.01 H new ATOM 0 HA SER A 30 -9.145 -15.126 4.346 1.00 31.14 H new ATOM 0 HB2 SER A 30 -7.868 -13.384 3.630 1.00 52.11 H new ATOM 0 HB3 SER A 30 -8.107 -13.775 1.939 1.00 52.11 H new ATOM 0 HG SER A 30 -9.492 -12.178 1.877 1.00 64.51 H new ATOM 375 N ARG A 31 -11.278 -15.162 1.869 1.00 61.23 N ATOM 376 CA ARG A 31 -12.693 -15.085 1.529 1.00 54.34 C ATOM 377 C ARG A 31 -13.150 -16.351 0.811 1.00 73.31 C ATOM 378 O ARG A 31 -14.218 -16.892 1.102 1.00 42.13 O ATOM 379 CB ARG A 31 -12.962 -13.862 0.649 1.00 33.12 C ATOM 380 CG ARG A 31 -14.172 -14.018 -0.257 1.00 72.35 C ATOM 381 CD ARG A 31 -14.346 -12.812 -1.167 1.00 33.01 C ATOM 382 NE ARG A 31 -15.536 -12.926 -2.006 1.00 32.31 N ATOM 383 CZ ARG A 31 -16.080 -11.902 -2.654 1.00 4.11 C ATOM 384 NH1 ARG A 31 -15.542 -10.693 -2.560 1.00 32.50 N ATOM 385 NH2 ARG A 31 -17.163 -12.085 -3.398 1.00 63.41 N ATOM 0 H ARG A 31 -10.682 -15.507 1.117 1.00 61.23 H new ATOM 0 HA ARG A 31 -13.259 -14.990 2.456 1.00 54.34 H new ATOM 0 HB2 ARG A 31 -13.107 -12.990 1.287 1.00 33.12 H new ATOM 0 HB3 ARG A 31 -12.082 -13.666 0.036 1.00 33.12 H new ATOM 0 HG2 ARG A 31 -14.062 -14.918 -0.861 1.00 72.35 H new ATOM 0 HG3 ARG A 31 -15.068 -14.149 0.350 1.00 72.35 H new ATOM 0 HD2 ARG A 31 -14.415 -11.908 -0.562 1.00 33.01 H new ATOM 0 HD3 ARG A 31 -13.465 -12.706 -1.800 1.00 33.01 H new ATOM 0 HE ARG A 31 -15.974 -13.843 -2.100 1.00 32.31 H new ATOM 0 HH11 ARG A 31 -14.709 -10.548 -1.989 1.00 32.50 H new ATOM 0 HH12 ARG A 31 -15.961 -9.908 -3.058 1.00 32.50 H new ATOM 0 HH21 ARG A 31 -17.579 -13.013 -3.473 1.00 63.41 H new ATOM 0 HH22 ARG A 31 -17.579 -11.298 -3.895 1.00 63.41 H new ATOM 399 N CYS A 32 -12.335 -16.819 -0.129 1.00 34.55 N ATOM 400 CA CYS A 32 -12.655 -18.021 -0.889 1.00 70.42 C ATOM 401 C CYS A 32 -14.159 -18.136 -1.119 1.00 13.21 C ATOM 402 O CYS A 32 -14.736 -17.381 -1.902 1.00 72.43 O ATOM 403 CB CYS A 32 -12.144 -19.264 -0.158 1.00 22.13 C ATOM 404 SG CYS A 32 -11.207 -18.900 1.361 1.00 5.13 S ATOM 0 H CYS A 32 -11.448 -16.384 -0.382 1.00 34.55 H new ATOM 0 HA CYS A 32 -12.161 -17.949 -1.858 1.00 70.42 H new ATOM 0 HB2 CYS A 32 -12.993 -19.899 0.095 1.00 22.13 H new ATOM 0 HB3 CYS A 32 -11.510 -19.836 -0.835 1.00 22.13 H new TER 409 CYS A 32