USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, 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 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 34:sc= -0.357 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0819) USER MOD Single : A 30 SER OG : rot -92:sc= 1.09 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -18.860 8.746 23.025 1.00 11.24 C HETATM 2 C3 2KT A 1 -18.783 8.652 21.742 1.00 40.43 C HETATM 3 C2 2KT A 1 -19.819 9.059 21.126 1.00 54.42 C HETATM 4 O3 2KT A 1 -19.984 10.253 20.863 1.00 3.44 O HETATM 5 C1 2KT A 1 -20.761 8.184 20.748 1.00 11.52 C HETATM 6 O1 2KT A 1 -20.416 7.013 20.561 1.00 21.14 O HETATM 0 H43 2KT A 1 -19.009 9.789 23.305 1.00 11.24 H new HETATM 0 H42 2KT A 1 -19.699 8.150 23.384 1.00 11.24 H new HETATM 0 H41 2KT A 1 -17.937 8.378 23.473 1.00 11.24 H new HETATM 0 H32 2KT A 1 -17.921 9.224 21.398 1.00 40.43 H new HETATM 0 H31 2KT A 1 -18.601 7.611 21.475 1.00 40.43 H new HETATM 12 N DBU A 2 -22.010 8.609 20.592 1.00 63.31 N HETATM 13 CA DBU A 2 -22.982 7.721 20.239 1.00 51.35 C HETATM 14 CB DBU A 2 -24.210 7.808 20.773 1.00 13.02 C HETATM 15 CG DBU A 2 -24.498 8.897 21.765 1.00 44.44 C HETATM 16 C DBU A 2 -22.664 6.627 19.236 1.00 64.45 C HETATM 17 O DBU A 2 -22.076 5.595 19.560 1.00 61.51 O HETATM 0 HG3 DBU A 2 -23.834 8.792 22.623 1.00 44.44 H new HETATM 0 HG2 DBU A 2 -24.335 9.868 21.297 1.00 44.44 H new HETATM 0 HG1 DBU A 2 -25.534 8.823 22.096 1.00 44.44 H new HETATM 0 HB DBU A 2 -24.987 7.098 20.490 1.00 13.02 H new HETATM 0 H DBU A 2 -22.214 9.346 21.267 1.00 63.31 H new ATOM 23 N PRO A 3 -23.093 6.841 17.983 1.00 44.30 N ATOM 24 CA PRO A 3 -22.898 5.870 16.902 1.00 3.31 C ATOM 25 C PRO A 3 -21.436 5.752 16.486 1.00 44.34 C ATOM 26 O PRO A 3 -21.094 5.955 15.321 1.00 61.01 O ATOM 27 CB PRO A 3 -23.736 6.442 15.756 1.00 43.40 C ATOM 28 CG PRO A 3 -23.801 7.906 16.028 1.00 32.43 C ATOM 29 CD PRO A 3 -23.801 8.049 17.525 1.00 25.42 C ATOM 0 HA PRO A 3 -23.190 4.863 17.201 1.00 3.31 H new ATOM 0 HB2 PRO A 3 -23.275 6.239 14.789 1.00 43.40 H new ATOM 0 HB3 PRO A 3 -24.732 5.999 15.734 1.00 43.40 H new ATOM 0 HG2 PRO A 3 -22.949 8.423 15.587 1.00 32.43 H new ATOM 0 HG3 PRO A 3 -24.700 8.344 15.594 1.00 32.43 H new ATOM 0 HD2 PRO A 3 -23.290 8.958 17.842 1.00 25.42 H new ATOM 0 HD3 PRO A 3 -24.814 8.097 17.924 1.00 25.42 H new ATOM 37 N ALA A 4 -20.577 5.423 17.445 1.00 63.32 N ATOM 38 CA ALA A 4 -19.152 5.275 17.176 1.00 4.34 C ATOM 39 C ALA A 4 -18.438 6.622 17.242 1.00 74.50 C ATOM 40 O ALA A 4 -17.592 6.843 18.115 1.00 74.50 O ATOM 41 CB ALA A 4 -18.935 4.627 15.817 1.00 21.32 C ATOM 0 H ALA A 4 -20.843 5.254 18.415 1.00 63.32 H new ATOM 0 HA ALA A 4 -18.728 4.630 17.945 1.00 4.34 H new ATOM 0 HB1 ALA A 4 -17.866 4.523 15.630 1.00 21.32 H new ATOM 0 HB2 ALA A 4 -19.403 3.643 15.804 1.00 21.32 H new ATOM 0 HB3 ALA A 4 -19.380 5.250 15.041 1.00 21.32 H new HETATM 47 N DBU A 5 -18.782 7.513 16.320 1.00 62.25 N HETATM 48 CA DBU A 5 -18.163 8.727 16.295 1.00 40.24 C HETATM 49 CB DBU A 5 -18.881 9.855 16.176 1.00 50.12 C HETATM 50 CG DBU A 5 -20.375 9.760 16.073 1.00 72.35 C HETATM 51 C DBU A 5 -16.650 8.795 16.397 1.00 25.05 C HETATM 52 O DBU A 5 -16.075 8.592 17.472 1.00 23.31 O HETATM 0 HG3 DBU A 5 -20.643 9.173 15.195 1.00 72.35 H new HETATM 0 HG2 DBU A 5 -20.771 9.278 16.966 1.00 72.35 H new HETATM 0 HG1 DBU A 5 -20.798 10.761 15.983 1.00 72.35 H new HETATM 0 HB DBU A 5 -18.386 10.826 16.155 1.00 50.12 H new HETATM 0 H DBU A 5 -19.798 7.457 16.248 1.00 62.25 H new HETATM 58 N DBU A 6 -16.005 9.051 15.265 1.00 73.52 N HETATM 59 CA DBU A 6 -14.642 9.064 15.255 1.00 53.41 C HETATM 60 CB DBU A 6 -13.964 9.902 16.055 1.00 41.44 C HETATM 61 CG DBU A 6 -14.728 10.823 16.961 1.00 71.40 C HETATM 62 C DBU A 6 -13.894 8.125 14.326 1.00 42.23 C HETATM 63 O DBU A 6 -12.663 8.070 14.321 1.00 1.24 O HETATM 0 HG3 DBU A 6 -15.367 11.474 16.364 1.00 71.40 H new HETATM 0 HG2 DBU A 6 -15.344 10.235 17.642 1.00 71.40 H new HETATM 0 HG1 DBU A 6 -14.029 11.430 17.537 1.00 71.40 H new HETATM 0 HB DBU A 6 -12.874 9.913 16.047 1.00 41.44 H new HETATM 69 N DAL A 7 -14.647 7.358 13.556 1.00 71.21 N HETATM 70 CA DAL A 7 -14.064 6.384 12.648 1.00 24.31 C HETATM 71 CB DAL A 7 -15.075 6.003 11.571 1.00 1.04 C HETATM 72 C DAL A 7 -13.612 5.131 13.398 1.00 42.14 C HETATM 73 O DAL A 7 -12.409 4.866 13.496 1.00 35.54 O HETATM 0 HB3 DAL A 7 -15.960 5.572 12.039 1.00 1.04 H new HETATM 0 HB2 DAL A 7 -15.359 6.892 11.008 1.00 1.04 H new HETATM 0 HA DAL A 7 -13.190 6.839 12.182 1.00 24.31 H new HETATM 0 H DAL A 7 -15.604 7.681 13.412 1.00 71.21 H new HETATM 78 N DHA A 8 -14.581 4.382 13.918 1.00 71.31 N HETATM 79 CA DHA A 8 -14.297 3.235 14.614 1.00 43.43 C HETATM 80 CB DHA A 8 -13.813 3.311 15.859 1.00 32.23 C HETATM 81 C DHA A 8 -14.480 1.975 14.004 1.00 74.12 C HETATM 82 O DHA A 8 -13.900 1.678 12.960 1.00 60.33 O HETATM 0 HB2 DHA A 8 -13.587 2.400 16.413 1.00 32.23 H new HETATM 0 HB1 DHA A 8 -13.645 4.284 16.320 1.00 32.23 H new ATOM 86 N TRP A 9 -15.380 1.187 14.581 1.00 30.20 N ATOM 87 CA TRP A 9 -15.746 -0.103 14.007 1.00 23.44 C ATOM 88 C TRP A 9 -16.223 0.056 12.568 1.00 0.32 C ATOM 89 O TRP A 9 -15.795 -0.677 11.676 1.00 0.20 O ATOM 90 CB TRP A 9 -16.837 -0.768 14.849 1.00 44.12 C ATOM 91 CG TRP A 9 -16.308 -1.455 16.071 1.00 20.14 C ATOM 92 CD1 TRP A 9 -16.455 -1.050 17.367 1.00 4.23 C ATOM 93 CD2 TRP A 9 -15.547 -2.667 16.112 1.00 44.14 C ATOM 94 NE1 TRP A 9 -15.830 -1.937 18.211 1.00 51.23 N ATOM 95 CE2 TRP A 9 -15.266 -2.938 17.465 1.00 34.12 C ATOM 96 CE3 TRP A 9 -15.076 -3.550 15.136 1.00 32.34 C ATOM 97 CZ2 TRP A 9 -14.536 -4.054 17.865 1.00 73.33 C ATOM 98 CZ3 TRP A 9 -14.351 -4.658 15.535 1.00 55.54 C ATOM 99 CH2 TRP A 9 -14.088 -4.902 16.889 1.00 62.31 C ATOM 0 H TRP A 9 -15.870 1.418 15.445 1.00 30.20 H new ATOM 0 HA TRP A 9 -14.859 -0.737 14.007 1.00 23.44 H new ATOM 0 HB2 TRP A 9 -17.563 -0.014 15.151 1.00 44.12 H new ATOM 0 HB3 TRP A 9 -17.369 -1.494 14.234 1.00 44.12 H new ATOM 0 HD1 TRP A 9 -16.984 -0.163 17.682 1.00 4.23 H new ATOM 0 HE1 TRP A 9 -15.792 -1.862 19.228 1.00 51.23 H new ATOM 0 HE3 TRP A 9 -15.275 -3.370 14.090 1.00 32.34 H new ATOM 0 HZ2 TRP A 9 -14.331 -4.244 18.908 1.00 73.33 H new ATOM 0 HZ3 TRP A 9 -13.981 -5.347 14.790 1.00 55.54 H new ATOM 0 HH2 TRP A 9 -13.520 -5.777 17.168 1.00 62.31 H new ATOM 110 N THR A 10 -17.112 1.020 12.347 1.00 34.54 N ATOM 111 CA THR A 10 -17.648 1.275 11.016 1.00 33.53 C ATOM 112 C THR A 10 -16.529 1.440 9.995 1.00 24.32 C ATOM 113 O THR A 10 -16.486 0.736 8.986 1.00 71.42 O ATOM 114 CB THR A 10 -18.533 2.535 10.999 1.00 14.01 C ATOM 115 OG1 THR A 10 -19.577 2.414 11.972 1.00 74.14 O ATOM 116 CG2 THR A 10 -19.140 2.752 9.621 1.00 61.51 C ATOM 0 H THR A 10 -17.476 1.637 13.073 1.00 34.54 H new ATOM 0 HA THR A 10 -18.255 0.410 10.749 1.00 33.53 H new ATOM 0 HB THR A 10 -17.908 3.394 11.242 1.00 14.01 H new ATOM 0 HG1 THR A 10 -20.134 3.220 11.956 1.00 74.14 H new ATOM 0 HG21 THR A 10 -19.761 3.648 9.634 1.00 61.51 H new ATOM 0 HG22 THR A 10 -18.343 2.873 8.887 1.00 61.51 H new ATOM 0 HG23 THR A 10 -19.752 1.890 9.353 1.00 61.51 H new ATOM 124 N CYS A 11 -15.622 2.374 10.264 1.00 73.43 N ATOM 125 CA CYS A 11 -14.501 2.632 9.368 1.00 30.34 C ATOM 126 C CYS A 11 -13.714 1.352 9.099 1.00 13.12 C ATOM 127 O CYS A 11 -13.240 1.126 7.985 1.00 33.35 O ATOM 128 CB CYS A 11 -13.578 3.695 9.967 1.00 63.32 C ATOM 129 SG CYS A 11 -14.321 5.355 10.065 1.00 21.13 S ATOM 0 H CYS A 11 -15.642 2.965 11.095 1.00 73.43 H new ATOM 0 HA CYS A 11 -14.900 2.998 8.422 1.00 30.34 H new ATOM 0 HB2 CYS A 11 -13.282 3.381 10.968 1.00 63.32 H new ATOM 0 HB3 CYS A 11 -12.669 3.750 9.368 1.00 63.32 H new ATOM 134 N ILE A 12 -13.580 0.520 10.126 1.00 33.40 N ATOM 135 CA ILE A 12 -12.853 -0.737 10.000 1.00 62.20 C ATOM 136 C ILE A 12 -13.523 -1.662 8.990 1.00 55.44 C ATOM 137 O ILE A 12 -13.002 -1.875 7.890 1.00 74.42 O ATOM 138 CB ILE A 12 -12.747 -1.465 11.353 1.00 11.33 C ATOM 139 CG1 ILE A 12 -11.818 -0.699 12.298 1.00 53.34 C ATOM 140 CG2 ILE A 12 -12.250 -2.888 11.152 1.00 63.31 C ATOM 141 CD1 ILE A 12 -11.554 -1.419 13.601 1.00 22.21 C ATOM 0 H ILE A 12 -13.965 0.694 11.054 1.00 33.40 H new ATOM 0 HA ILE A 12 -11.851 -0.487 9.651 1.00 62.20 H new ATOM 0 HB ILE A 12 -13.738 -1.508 11.804 1.00 11.33 H new ATOM 0 HG12 ILE A 12 -10.869 -0.518 11.794 1.00 53.34 H new ATOM 0 HG13 ILE A 12 -12.256 0.276 12.513 1.00 53.34 H new ATOM 0 HG21 ILE A 12 -12.181 -3.389 12.118 1.00 63.31 H new ATOM 0 HG22 ILE A 12 -12.946 -3.429 10.512 1.00 63.31 H new ATOM 0 HG23 ILE A 12 -11.266 -2.867 10.683 1.00 63.31 H new ATOM 0 HD11 ILE A 12 -10.888 -0.818 14.220 1.00 22.21 H new ATOM 0 HD12 ILE A 12 -12.496 -1.576 14.127 1.00 22.21 H new ATOM 0 HD13 ILE A 12 -11.087 -2.383 13.396 1.00 22.21 H new HETATM 153 N DBU A 13 -14.676 -2.203 9.366 1.00 20.21 N HETATM 154 CA DBU A 13 -15.320 -3.065 8.528 1.00 3.53 C HETATM 155 CB DBU A 13 -15.752 -4.254 8.975 1.00 22.24 C HETATM 156 CG DBU A 13 -15.517 -4.621 10.412 1.00 74.45 C HETATM 157 C DBU A 13 -15.541 -2.669 7.079 1.00 62.41 C HETATM 158 O DBU A 13 -15.428 -3.490 6.169 1.00 21.31 O HETATM 0 HG3 DBU A 13 -14.446 -4.625 10.616 1.00 74.45 H new HETATM 0 HG2 DBU A 13 -16.006 -3.892 11.058 1.00 74.45 H new HETATM 0 HG1 DBU A 13 -15.928 -5.612 10.606 1.00 74.45 H new HETATM 0 HB DBU A 13 -16.266 -4.943 8.305 1.00 22.24 H new HETATM 0 H DBU A 13 -14.520 -2.460 10.341 1.00 20.21 H new ATOM 164 N ALA A 14 -15.891 -1.404 6.873 1.00 60.14 N ATOM 165 CA ALA A 14 -16.167 -0.896 5.534 1.00 24.34 C ATOM 166 C ALA A 14 -14.914 -0.929 4.666 1.00 44.11 C ATOM 167 O ALA A 14 -14.960 -1.341 3.508 1.00 42.44 O ATOM 168 CB ALA A 14 -16.722 0.518 5.611 1.00 43.34 C ATOM 0 H ALA A 14 -15.990 -0.712 7.616 1.00 60.14 H new ATOM 0 HA ALA A 14 -16.913 -1.543 5.073 1.00 24.34 H new ATOM 0 HB1 ALA A 14 -16.924 0.885 4.605 1.00 43.34 H new ATOM 0 HB2 ALA A 14 -17.647 0.515 6.188 1.00 43.34 H new ATOM 0 HB3 ALA A 14 -15.994 1.169 6.095 1.00 43.34 H new ATOM 174 N GLY A 15 -13.794 -0.491 5.234 1.00 42.03 N ATOM 175 CA GLY A 15 -12.544 -0.478 4.496 1.00 11.22 C ATOM 176 C GLY A 15 -12.001 -1.871 4.251 1.00 23.51 C ATOM 177 O GLY A 15 -11.619 -2.209 3.130 1.00 35.03 O ATOM 0 H GLY A 15 -13.730 -0.145 6.191 1.00 42.03 H new ATOM 0 HA2 GLY A 15 -12.695 0.023 3.540 1.00 11.22 H new ATOM 0 HA3 GLY A 15 -11.806 0.104 5.048 1.00 11.22 H new ATOM 181 N VAL A 16 -11.963 -2.684 5.303 1.00 51.32 N ATOM 182 CA VAL A 16 -11.462 -4.049 5.197 1.00 43.30 C ATOM 183 C VAL A 16 -12.107 -4.782 4.026 1.00 3.13 C ATOM 184 O VAL A 16 -11.417 -5.433 3.235 1.00 63.32 O ATOM 185 CB VAL A 16 -11.720 -4.843 6.491 1.00 25.20 C ATOM 186 CG1 VAL A 16 -11.408 -6.318 6.284 1.00 43.53 C ATOM 187 CG2 VAL A 16 -10.900 -4.273 7.638 1.00 2.44 C ATOM 0 H VAL A 16 -12.273 -2.420 6.238 1.00 51.32 H new ATOM 0 HA VAL A 16 -10.387 -3.980 5.030 1.00 43.30 H new ATOM 0 HB VAL A 16 -12.775 -4.752 6.748 1.00 25.20 H new ATOM 0 HG11 VAL A 16 -11.596 -6.863 7.209 1.00 43.53 H new ATOM 0 HG12 VAL A 16 -12.043 -6.717 5.492 1.00 43.53 H new ATOM 0 HG13 VAL A 16 -10.361 -6.432 6.002 1.00 43.53 H new ATOM 0 HG21 VAL A 16 -11.095 -4.846 8.544 1.00 2.44 H new ATOM 0 HG22 VAL A 16 -9.840 -4.332 7.392 1.00 2.44 H new ATOM 0 HG23 VAL A 16 -11.177 -3.231 7.801 1.00 2.44 H new HETATM 197 N DBU A 17 -13.426 -4.672 3.922 1.00 61.42 N HETATM 198 CA DBU A 17 -14.078 -5.326 2.919 1.00 64.32 C HETATM 199 CB DBU A 17 -15.118 -6.128 3.193 1.00 75.45 C HETATM 200 CG DBU A 17 -15.555 -6.293 4.619 1.00 74.42 C HETATM 201 C DBU A 17 -13.613 -5.144 1.485 1.00 62.12 C HETATM 202 O DBU A 17 -13.620 -6.081 0.687 1.00 63.43 O HETATM 0 HG3 DBU A 17 -14.733 -6.702 5.206 1.00 74.42 H new HETATM 0 HG2 DBU A 17 -15.844 -5.324 5.025 1.00 74.42 H new HETATM 0 HG1 DBU A 17 -16.406 -6.973 4.662 1.00 74.42 H new HETATM 0 HB DBU A 17 -15.638 -6.652 2.391 1.00 75.45 H new HETATM 0 H DBU A 17 -13.728 -4.791 4.889 1.00 61.42 H new ATOM 208 N VAL A 18 -13.236 -3.914 1.152 1.00 52.53 N ATOM 209 CA VAL A 18 -12.799 -3.587 -0.200 1.00 61.54 C ATOM 210 C VAL A 18 -11.423 -4.176 -0.490 1.00 24.03 C ATOM 211 O VAL A 18 -11.201 -4.791 -1.534 1.00 70.40 O ATOM 212 CB VAL A 18 -12.751 -2.064 -0.423 1.00 23.14 C ATOM 213 CG1 VAL A 18 -11.982 -1.734 -1.693 1.00 11.30 C ATOM 214 CG2 VAL A 18 -14.158 -1.489 -0.476 1.00 70.23 C ATOM 0 H VAL A 18 -13.224 -3.127 1.801 1.00 52.53 H new ATOM 0 HA VAL A 18 -13.529 -4.023 -0.882 1.00 61.54 H new ATOM 0 HB VAL A 18 -12.229 -1.607 0.418 1.00 23.14 H new ATOM 0 HG11 VAL A 18 -11.959 -0.653 -1.834 1.00 11.30 H new ATOM 0 HG12 VAL A 18 -10.963 -2.111 -1.610 1.00 11.30 H new ATOM 0 HG13 VAL A 18 -12.473 -2.201 -2.547 1.00 11.30 H new ATOM 0 HG21 VAL A 18 -14.105 -0.412 -0.634 1.00 70.23 H new ATOM 0 HG22 VAL A 18 -14.709 -1.950 -1.296 1.00 70.23 H new ATOM 0 HG23 VAL A 18 -14.670 -1.693 0.464 1.00 70.23 H new HETATM 224 N DAL A 19 -10.500 -3.986 0.438 1.00 0.33 N HETATM 225 CA DAL A 19 -9.146 -4.492 0.281 1.00 12.20 C HETATM 226 CB DAL A 19 -8.449 -3.769 -0.868 1.00 34.15 C HETATM 227 C DAL A 19 -9.146 -5.997 0.019 1.00 22.32 C HETATM 228 O DAL A 19 -8.538 -6.475 -0.939 1.00 12.35 O HETATM 0 HB3 DAL A 19 -9.003 -3.935 -1.792 1.00 34.15 H new HETATM 0 HB2 DAL A 19 -8.410 -2.701 -0.655 1.00 34.15 H new HETATM 0 HA DAL A 19 -8.606 -4.306 1.210 1.00 12.20 H new ATOM 233 N ALA A 20 -9.831 -6.738 0.884 1.00 63.51 N ATOM 234 CA ALA A 20 -9.911 -8.188 0.752 1.00 4.12 C ATOM 235 C ALA A 20 -10.599 -8.584 -0.550 1.00 12.25 C ATOM 236 O ALA A 20 -10.723 -9.768 -0.862 1.00 44.14 O ATOM 237 CB ALA A 20 -10.645 -8.786 1.943 1.00 24.40 C ATOM 0 H ALA A 20 -10.338 -6.358 1.683 1.00 63.51 H new ATOM 0 HA ALA A 20 -8.895 -8.583 0.729 1.00 4.12 H new ATOM 0 HB1 ALA A 20 -10.698 -9.869 1.832 1.00 24.40 H new ATOM 0 HB2 ALA A 20 -10.110 -8.541 2.861 1.00 24.40 H new ATOM 0 HB3 ALA A 20 -11.654 -8.377 1.991 1.00 24.40 H new ATOM 243 N SER A 21 -11.047 -7.585 -1.304 1.00 62.43 N ATOM 244 CA SER A 21 -11.727 -7.830 -2.570 1.00 74.15 C ATOM 245 C SER A 21 -10.721 -7.995 -3.705 1.00 41.12 C ATOM 246 O SER A 21 -10.808 -8.934 -4.497 1.00 35.40 O ATOM 247 CB SER A 21 -12.687 -6.682 -2.888 1.00 14.01 C ATOM 248 OG SER A 21 -13.428 -6.304 -1.740 1.00 61.42 O ATOM 0 H SER A 21 -10.951 -6.599 -1.060 1.00 62.43 H new ATOM 0 HA SER A 21 -12.296 -8.755 -2.475 1.00 74.15 H new ATOM 0 HB2 SER A 21 -12.124 -5.826 -3.260 1.00 14.01 H new ATOM 0 HB3 SER A 21 -13.370 -6.984 -3.682 1.00 14.01 H new ATOM 0 HG SER A 21 -12.874 -6.421 -0.940 1.00 61.42 H new ATOM 254 N LEU A 22 -9.765 -7.075 -3.778 1.00 33.11 N ATOM 255 CA LEU A 22 -8.741 -7.117 -4.815 1.00 44.34 C ATOM 256 C LEU A 22 -7.346 -7.175 -4.201 1.00 63.41 C ATOM 257 O LEU A 22 -6.523 -8.010 -4.580 1.00 52.21 O ATOM 258 CB LEU A 22 -8.858 -5.893 -5.726 1.00 13.04 C ATOM 259 CG LEU A 22 -10.280 -5.433 -6.051 1.00 2.42 C ATOM 260 CD1 LEU A 22 -10.263 -4.391 -7.159 1.00 12.03 C ATOM 261 CD2 LEU A 22 -11.148 -6.619 -6.444 1.00 43.05 C ATOM 0 H LEU A 22 -9.678 -6.291 -3.131 1.00 33.11 H new ATOM 0 HA LEU A 22 -8.896 -8.019 -5.407 1.00 44.34 H new ATOM 0 HB2 LEU A 22 -8.327 -5.064 -5.258 1.00 13.04 H new ATOM 0 HB3 LEU A 22 -8.345 -6.111 -6.663 1.00 13.04 H new ATOM 0 HG LEU A 22 -10.707 -4.977 -5.158 1.00 2.42 H new ATOM 0 HD11 LEU A 22 -11.283 -4.075 -7.377 1.00 12.03 H new ATOM 0 HD12 LEU A 22 -9.677 -3.529 -6.839 1.00 12.03 H new ATOM 0 HD13 LEU A 22 -9.817 -4.821 -8.056 1.00 12.03 H new ATOM 0 HD21 LEU A 22 -12.156 -6.273 -6.672 1.00 43.05 H new ATOM 0 HD22 LEU A 22 -10.724 -7.105 -7.323 1.00 43.05 H new ATOM 0 HD23 LEU A 22 -11.187 -7.331 -5.619 1.00 43.05 H new ATOM 273 N CYS A 23 -7.086 -6.286 -3.249 1.00 13.51 N ATOM 274 CA CYS A 23 -5.792 -6.236 -2.580 1.00 31.23 C ATOM 275 C CYS A 23 -5.109 -7.600 -2.615 1.00 62.25 C ATOM 276 O CYS A 23 -5.660 -8.610 -2.177 1.00 71.12 O ATOM 277 CB CYS A 23 -5.961 -5.776 -1.130 1.00 71.14 C ATOM 278 SG CYS A 23 -6.724 -4.131 -0.957 1.00 2.13 S ATOM 0 H CYS A 23 -7.756 -5.589 -2.923 1.00 13.51 H new ATOM 0 HA CYS A 23 -5.164 -5.520 -3.111 1.00 31.23 H new ATOM 0 HB2 CYS A 23 -6.571 -6.506 -0.597 1.00 71.14 H new ATOM 0 HB3 CYS A 23 -4.984 -5.764 -0.647 1.00 71.14 H new ATOM 283 N PRO A 24 -3.879 -7.632 -3.150 1.00 0.02 N ATOM 284 CA PRO A 24 -3.093 -8.865 -3.255 1.00 72.11 C ATOM 285 C PRO A 24 -3.071 -9.652 -1.949 1.00 54.20 C ATOM 286 O PRO A 24 -2.872 -9.082 -0.875 1.00 50.34 O ATOM 287 CB PRO A 24 -1.689 -8.363 -3.600 1.00 52.42 C ATOM 288 CG PRO A 24 -1.911 -7.052 -4.273 1.00 63.25 C ATOM 289 CD PRO A 24 -3.161 -6.466 -3.692 1.00 25.52 C ATOM 0 HA PRO A 24 -3.509 -9.551 -3.993 1.00 72.11 H new ATOM 0 HB2 PRO A 24 -1.078 -8.250 -2.705 1.00 52.42 H new ATOM 0 HB3 PRO A 24 -1.169 -9.061 -4.255 1.00 52.42 H new ATOM 0 HG2 PRO A 24 -1.062 -6.387 -4.111 1.00 63.25 H new ATOM 0 HG3 PRO A 24 -2.012 -7.184 -5.350 1.00 63.25 H new ATOM 0 HD2 PRO A 24 -2.936 -5.737 -2.913 1.00 25.52 H new ATOM 0 HD3 PRO A 24 -3.751 -5.950 -4.450 1.00 25.52 H new HETATM 297 N DBB A 25 -3.276 -10.955 -2.048 1.00 43.33 N HETATM 298 CA DBB A 25 -3.288 -11.821 -0.882 1.00 35.04 C HETATM 299 C DBB A 25 -4.702 -12.006 -0.363 1.00 55.01 C HETATM 300 O DBB A 25 -4.920 -12.721 0.621 1.00 73.24 O HETATM 301 CB DBB A 25 -2.675 -13.198 -1.211 1.00 73.05 C HETATM 302 CG DBB A 25 -1.169 -13.137 -0.958 1.00 72.10 C HETATM 0 HG3 DBB A 25 -0.724 -12.372 -1.594 1.00 72.10 H new HETATM 0 HG2 DBB A 25 -0.985 -12.891 0.088 1.00 72.10 H new HETATM 0 HG1 DBB A 25 -0.722 -14.105 -1.187 1.00 72.10 H new HETATM 0 HB2 DBB A 25 -2.873 -13.461 -2.250 1.00 73.05 H new HETATM 0 HA DBB A 25 -2.685 -11.342 -0.110 1.00 35.04 H new HETATM 309 N DBU A 26 -5.658 -11.349 -1.010 1.00 44.44 N HETATM 310 CA DBU A 26 -6.945 -11.426 -0.569 1.00 21.11 C HETATM 311 CB DBU A 26 -7.500 -10.400 0.096 1.00 23.40 C HETATM 312 CG DBU A 26 -6.682 -9.166 0.345 1.00 75.53 C HETATM 313 C DBU A 26 -7.748 -12.688 -0.831 1.00 54.51 C HETATM 314 O DBU A 26 -8.690 -13.009 -0.105 1.00 65.02 O HETATM 0 HG3 DBU A 26 -5.800 -9.426 0.931 1.00 75.53 H new HETATM 0 HG2 DBU A 26 -6.371 -8.737 -0.608 1.00 75.53 H new HETATM 0 HG1 DBU A 26 -7.280 -8.438 0.893 1.00 75.53 H new HETATM 0 HB DBU A 26 -8.529 -10.462 0.450 1.00 23.40 H new ATOM 320 N LYS A 27 -7.389 -13.389 -1.901 1.00 11.31 N ATOM 321 CA LYS A 27 -8.094 -14.604 -2.292 1.00 41.32 C ATOM 322 C LYS A 27 -7.220 -15.834 -2.072 1.00 33.52 C ATOM 323 O LYS A 27 -7.610 -16.953 -2.408 1.00 21.23 O ATOM 324 CB LYS A 27 -8.517 -14.522 -3.761 1.00 12.14 C ATOM 325 CG LYS A 27 -7.362 -14.269 -4.714 1.00 23.55 C ATOM 326 CD LYS A 27 -7.406 -12.862 -5.283 1.00 52.44 C ATOM 327 CE LYS A 27 -6.119 -12.516 -6.017 1.00 34.30 C ATOM 328 NZ LYS A 27 -4.988 -12.288 -5.076 1.00 33.24 N ATOM 0 H LYS A 27 -6.613 -13.136 -2.513 1.00 11.31 H new ATOM 0 HA LYS A 27 -8.983 -14.695 -1.668 1.00 41.32 H new ATOM 0 HB2 LYS A 27 -9.010 -15.453 -4.041 1.00 12.14 H new ATOM 0 HB3 LYS A 27 -9.252 -13.725 -3.875 1.00 12.14 H new ATOM 0 HG2 LYS A 27 -6.418 -14.421 -4.191 1.00 23.55 H new ATOM 0 HG3 LYS A 27 -7.396 -14.993 -5.528 1.00 23.55 H new ATOM 0 HD2 LYS A 27 -8.251 -12.771 -5.966 1.00 52.44 H new ATOM 0 HD3 LYS A 27 -7.569 -12.147 -4.476 1.00 52.44 H new ATOM 0 HE2 LYS A 27 -5.864 -13.324 -6.703 1.00 34.30 H new ATOM 0 HE3 LYS A 27 -6.275 -11.622 -6.621 1.00 34.30 H new ATOM 0 HZ1 LYS A 27 -4.190 -11.861 -5.589 1.00 33.24 H new ATOM 0 HZ2 LYS A 27 -5.293 -11.648 -4.315 1.00 33.24 H new ATOM 0 HZ3 LYS A 27 -4.689 -13.196 -4.666 1.00 33.24 H new ATOM 342 N CYS A 28 -6.038 -15.621 -1.504 1.00 61.12 N ATOM 343 CA CYS A 28 -5.109 -16.713 -1.238 1.00 10.35 C ATOM 344 C CYS A 28 -5.413 -17.369 0.106 1.00 24.31 C ATOM 345 O CYS A 28 -4.604 -17.308 1.033 1.00 23.31 O ATOM 346 CB CYS A 28 -3.668 -16.199 -1.253 1.00 21.05 C ATOM 347 SG CYS A 28 -3.426 -14.636 -0.349 1.00 54.53 S ATOM 0 H CYS A 28 -5.701 -14.702 -1.219 1.00 61.12 H new ATOM 0 HA CYS A 28 -5.229 -17.460 -2.023 1.00 10.35 H new ATOM 0 HB2 CYS A 28 -3.018 -16.960 -0.822 1.00 21.05 H new ATOM 0 HB3 CYS A 28 -3.354 -16.060 -2.287 1.00 21.05 H new HETATM 352 N DBB A 29 -6.575 -17.992 0.201 1.00 33.34 N HETATM 353 CA DBB A 29 -6.994 -18.653 1.426 1.00 32.10 C HETATM 354 C DBB A 29 -8.009 -17.809 2.174 1.00 51.20 C HETATM 355 O DBB A 29 -8.825 -18.333 2.932 1.00 0.54 O HETATM 356 CB DBB A 29 -7.599 -20.040 1.124 1.00 21.31 C HETATM 357 CG DBB A 29 -7.333 -20.961 2.315 1.00 5.41 C HETATM 0 HG3 DBB A 29 -6.258 -21.052 2.471 1.00 5.41 H new HETATM 0 HG2 DBB A 29 -7.795 -20.542 3.209 1.00 5.41 H new HETATM 0 HG1 DBB A 29 -7.756 -21.946 2.115 1.00 5.41 H new HETATM 0 HB2 DBB A 29 -7.157 -20.456 0.219 1.00 21.31 H new HETATM 0 HA DBB A 29 -6.110 -18.781 2.050 1.00 32.10 H new ATOM 364 N SER A 30 -7.946 -16.496 1.974 1.00 25.22 N ATOM 365 CA SER A 30 -8.849 -15.575 2.653 1.00 32.03 C ATOM 366 C SER A 30 -10.282 -15.761 2.164 1.00 14.52 C ATOM 367 O SER A 30 -11.185 -16.049 2.950 1.00 74.54 O ATOM 368 CB SER A 30 -8.404 -14.129 2.425 1.00 24.34 C ATOM 369 OG SER A 30 -9.515 -13.287 2.174 1.00 41.22 O ATOM 0 H SER A 30 -7.279 -16.047 1.347 1.00 25.22 H new ATOM 0 HA SER A 30 -8.816 -15.793 3.720 1.00 32.03 H new ATOM 0 HB2 SER A 30 -7.862 -13.770 3.300 1.00 24.34 H new ATOM 0 HB3 SER A 30 -7.714 -14.086 1.583 1.00 24.34 H new ATOM 0 HG SER A 30 -9.668 -13.227 1.208 1.00 41.22 H new ATOM 375 N ARG A 31 -10.483 -15.592 0.861 1.00 23.02 N ATOM 376 CA ARG A 31 -11.806 -15.739 0.266 1.00 24.33 C ATOM 377 C ARG A 31 -11.809 -16.847 -0.783 1.00 54.23 C ATOM 378 O ARG A 31 -12.400 -16.700 -1.854 1.00 20.41 O ATOM 379 CB ARG A 31 -12.253 -14.420 -0.367 1.00 31.52 C ATOM 380 CG ARG A 31 -13.550 -13.877 0.211 1.00 43.23 C ATOM 381 CD ARG A 31 -14.730 -14.774 -0.128 1.00 41.45 C ATOM 382 NE ARG A 31 -15.068 -14.720 -1.548 1.00 62.03 N ATOM 383 CZ ARG A 31 -15.706 -13.702 -2.114 1.00 11.41 C ATOM 384 NH1 ARG A 31 -16.073 -12.657 -1.384 1.00 34.41 N ATOM 385 NH2 ARG A 31 -15.978 -13.726 -3.412 1.00 61.14 N ATOM 0 H ARG A 31 -9.746 -15.353 0.197 1.00 23.02 H new ATOM 0 HA ARG A 31 -12.506 -16.009 1.057 1.00 24.33 H new ATOM 0 HB2 ARG A 31 -11.466 -13.677 -0.233 1.00 31.52 H new ATOM 0 HB3 ARG A 31 -12.376 -14.565 -1.440 1.00 31.52 H new ATOM 0 HG2 ARG A 31 -13.458 -13.788 1.294 1.00 43.23 H new ATOM 0 HG3 ARG A 31 -13.731 -12.874 -0.177 1.00 43.23 H new ATOM 0 HD2 ARG A 31 -14.496 -15.802 0.150 1.00 41.45 H new ATOM 0 HD3 ARG A 31 -15.595 -14.473 0.462 1.00 41.45 H new ATOM 0 HE ARG A 31 -14.799 -15.508 -2.138 1.00 62.03 H new ATOM 0 HH11 ARG A 31 -15.865 -12.634 -0.386 1.00 34.41 H new ATOM 0 HH12 ARG A 31 -16.563 -11.876 -1.821 1.00 34.41 H new ATOM 0 HH21 ARG A 31 -15.697 -14.527 -3.977 1.00 61.14 H new ATOM 0 HH22 ARG A 31 -16.468 -12.943 -3.845 1.00 61.14 H new ATOM 399 N CYS A 32 -11.146 -17.955 -0.469 1.00 51.43 N ATOM 400 CA CYS A 32 -11.071 -19.087 -1.384 1.00 75.14 C ATOM 401 C CYS A 32 -12.315 -19.963 -1.268 1.00 75.22 C ATOM 402 O CYS A 32 -12.227 -21.191 -1.305 1.00 55.42 O ATOM 403 CB CYS A 32 -9.820 -19.919 -1.098 1.00 62.13 C ATOM 404 SG CYS A 32 -9.376 -20.012 0.666 1.00 32.41 S ATOM 0 H CYS A 32 -10.653 -18.093 0.413 1.00 51.43 H new ATOM 0 HA CYS A 32 -11.015 -18.697 -2.400 1.00 75.14 H new ATOM 0 HB2 CYS A 32 -9.974 -20.929 -1.477 1.00 62.13 H new ATOM 0 HB3 CYS A 32 -8.981 -19.496 -1.651 1.00 62.13 H new TER 409 CYS A 32