USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 hydrogens (58 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 2KT HO1 : A 1 2KT O1 : A 1 2KT C1 :(short bond) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 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+ 170:sc= 0 (180deg=-0.052) USER MOD Single : A 30 SER OG : rot -108:sc= 1.04 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -17.069 4.839 20.942 1.00 32.31 C HETATM 2 C3 2KT A 1 -17.786 4.110 21.727 1.00 34.34 C HETATM 3 C2 2KT A 1 -18.932 4.597 21.991 1.00 42.54 C HETATM 4 O3 2KT A 1 -19.085 5.431 22.887 1.00 41.45 O HETATM 5 C1 2KT A 1 -20.004 4.207 21.288 1.00 23.45 C HETATM 6 O1 2KT A 1 -19.988 3.073 20.798 1.00 62.32 O HETATM 0 H43 2KT A 1 -17.587 4.969 19.992 1.00 32.31 H new HETATM 0 H42 2KT A 1 -16.903 5.814 21.401 1.00 32.31 H new HETATM 0 H41 2KT A 1 -16.109 4.352 20.769 1.00 32.31 H new HETATM 0 H32 2KT A 1 -17.917 3.128 21.273 1.00 34.34 H new HETATM 0 H31 2KT A 1 -17.244 3.960 22.661 1.00 34.34 H new HETATM 12 N DBU A 2 -21.025 5.045 21.151 1.00 63.51 N HETATM 13 CA DBU A 2 -22.134 4.646 20.465 1.00 4.43 C HETATM 14 CB DBU A 2 -23.264 4.335 21.120 1.00 44.34 C HETATM 15 CG DBU A 2 -23.289 4.434 22.617 1.00 61.12 C HETATM 16 C DBU A 2 -22.080 4.552 18.951 1.00 42.13 C HETATM 17 O DBU A 2 -21.634 3.560 18.374 1.00 45.34 O HETATM 0 HG3 DBU A 2 -22.537 3.767 23.038 1.00 61.12 H new HETATM 0 HG2 DBU A 2 -23.073 5.459 22.917 1.00 61.12 H new HETATM 0 HG1 DBU A 2 -24.275 4.148 22.984 1.00 61.12 H new HETATM 0 HB DBU A 2 -24.150 4.015 20.572 1.00 44.34 H new ATOM 23 N PRO A 3 -22.580 5.603 18.283 1.00 25.14 N ATOM 24 CA PRO A 3 -22.635 5.657 16.820 1.00 41.44 C ATOM 25 C PRO A 3 -21.252 5.792 16.192 1.00 62.13 C ATOM 26 O PRO A 3 -21.123 6.145 15.020 1.00 75.42 O ATOM 27 CB PRO A 3 -23.472 6.909 16.543 1.00 62.23 C ATOM 28 CG PRO A 3 -23.284 7.764 17.748 1.00 52.33 C ATOM 29 CD PRO A 3 -23.128 6.819 18.907 1.00 75.14 C ATOM 0 HA PRO A 3 -23.053 4.745 16.394 1.00 41.44 H new ATOM 0 HB2 PRO A 3 -23.136 7.418 15.640 1.00 62.23 H new ATOM 0 HB3 PRO A 3 -24.522 6.658 16.395 1.00 62.23 H new ATOM 0 HG2 PRO A 3 -22.405 8.400 17.642 1.00 52.33 H new ATOM 0 HG3 PRO A 3 -24.139 8.424 17.895 1.00 52.33 H new ATOM 0 HD2 PRO A 3 -22.455 7.220 19.665 1.00 75.14 H new ATOM 0 HD3 PRO A 3 -24.081 6.624 19.398 1.00 75.14 H new ATOM 37 N ALA A 4 -20.219 5.508 16.979 1.00 15.11 N ATOM 38 CA ALA A 4 -18.846 5.595 16.499 1.00 1.10 C ATOM 39 C ALA A 4 -18.315 7.020 16.610 1.00 2.22 C ATOM 40 O ALA A 4 -17.381 7.285 17.375 1.00 61.22 O ATOM 41 CB ALA A 4 -18.758 5.108 15.060 1.00 22.34 C ATOM 0 H ALA A 4 -20.308 5.216 17.952 1.00 15.11 H new ATOM 0 HA ALA A 4 -18.227 4.954 17.127 1.00 1.10 H new ATOM 0 HB1 ALA A 4 -17.727 5.179 14.714 1.00 22.34 H new ATOM 0 HB2 ALA A 4 -19.089 4.071 15.006 1.00 22.34 H new ATOM 0 HB3 ALA A 4 -19.396 5.725 14.427 1.00 22.34 H new HETATM 47 N DBU A 5 -18.911 7.929 15.848 1.00 45.44 N HETATM 48 CA DBU A 5 -18.468 9.219 15.869 1.00 73.35 C HETATM 49 CB DBU A 5 -19.327 10.230 16.070 1.00 15.13 C HETATM 50 CG DBU A 5 -20.782 9.921 16.274 1.00 23.43 C HETATM 51 C DBU A 5 -16.992 9.504 15.656 1.00 11.11 C HETATM 52 O DBU A 5 -16.192 9.454 16.596 1.00 31.44 O HETATM 0 HG3 DBU A 5 -21.171 9.404 15.397 1.00 23.43 H new HETATM 0 HG2 DBU A 5 -20.899 9.285 17.152 1.00 23.43 H new HETATM 0 HG1 DBU A 5 -21.334 10.849 16.422 1.00 23.43 H new HETATM 0 HB DBU A 5 -18.973 11.261 16.085 1.00 15.13 H new HETATM 0 H DBU A 5 -19.901 7.728 15.986 1.00 45.44 H new HETATM 58 N DBU A 6 -16.631 9.773 14.407 1.00 4.10 N HETATM 59 CA DBU A 6 -15.314 9.977 14.117 1.00 33.11 C HETATM 60 CB DBU A 6 -14.636 10.979 14.698 1.00 54.53 C HETATM 61 CG DBU A 6 -15.348 11.872 15.672 1.00 73.30 C HETATM 62 C DBU A 6 -14.619 9.061 13.125 1.00 1.32 C HETATM 63 O DBU A 6 -13.972 9.512 12.178 1.00 72.30 O HETATM 0 HG3 DBU A 6 -16.184 12.362 15.172 1.00 73.30 H new HETATM 0 HG2 DBU A 6 -15.722 11.277 16.505 1.00 73.30 H new HETATM 0 HG1 DBU A 6 -14.656 12.626 16.047 1.00 73.30 H new HETATM 0 HB DBU A 6 -13.584 11.142 14.466 1.00 54.53 H new HETATM 69 N DAL A 7 -14.728 7.766 13.366 1.00 62.54 N HETATM 70 CA DAL A 7 -14.078 6.777 12.520 1.00 12.23 C HETATM 71 CB DAL A 7 -14.986 6.416 11.348 1.00 24.25 C HETATM 72 C DAL A 7 -13.730 5.517 13.311 1.00 70.20 C HETATM 73 O DAL A 7 -12.550 5.229 13.535 1.00 43.53 O HETATM 0 HB3 DAL A 7 -15.922 6.005 11.726 1.00 24.25 H new HETATM 0 HB2 DAL A 7 -15.194 7.310 10.760 1.00 24.25 H new HETATM 0 HA DAL A 7 -13.152 7.211 12.143 1.00 12.23 H new HETATM 78 N DHA A 8 -14.762 4.785 13.726 1.00 41.32 N HETATM 79 CA DHA A 8 -14.573 3.634 14.446 1.00 44.32 C HETATM 80 CB DHA A 8 -14.166 3.700 15.719 1.00 12.32 C HETATM 81 C DHA A 8 -14.772 2.377 13.834 1.00 54.33 C HETATM 82 O DHA A 8 -14.138 2.044 12.833 1.00 40.13 O HETATM 0 HB2 DHA A 8 -14.016 2.785 16.291 1.00 12.32 H new HETATM 0 HB1 DHA A 8 -13.985 4.669 16.184 1.00 12.32 H new ATOM 86 N TRP A 9 -15.743 1.636 14.355 1.00 70.10 N ATOM 87 CA TRP A 9 -16.128 0.358 13.767 1.00 21.22 C ATOM 88 C TRP A 9 -16.538 0.531 12.309 1.00 64.32 C ATOM 89 O TRP A 9 -16.280 -0.337 11.473 1.00 4.43 O ATOM 90 CB TRP A 9 -17.276 -0.267 14.562 1.00 62.34 C ATOM 91 CG TRP A 9 -16.824 -0.970 15.806 1.00 5.30 C ATOM 92 CD1 TRP A 9 -17.246 -0.729 17.082 1.00 21.43 C ATOM 93 CD2 TRP A 9 -15.860 -2.026 15.892 1.00 13.51 C ATOM 94 NE1 TRP A 9 -16.603 -1.572 17.957 1.00 73.33 N ATOM 95 CE2 TRP A 9 -15.749 -2.378 17.251 1.00 2.25 C ATOM 96 CE3 TRP A 9 -15.083 -2.709 14.953 1.00 20.04 C ATOM 97 CZ2 TRP A 9 -14.891 -3.382 17.692 1.00 45.31 C ATOM 98 CZ3 TRP A 9 -14.231 -3.705 15.392 1.00 14.12 C ATOM 99 CH2 TRP A 9 -14.141 -4.034 16.751 1.00 31.32 C ATOM 0 H TRP A 9 -16.278 1.898 15.183 1.00 70.10 H new ATOM 0 HA TRP A 9 -15.265 -0.306 13.805 1.00 21.22 H new ATOM 0 HB2 TRP A 9 -17.988 0.513 14.832 1.00 62.34 H new ATOM 0 HB3 TRP A 9 -17.806 -0.975 13.925 1.00 62.34 H new ATOM 0 HD1 TRP A 9 -17.977 0.015 17.363 1.00 21.43 H new ATOM 0 HE1 TRP A 9 -16.739 -1.594 18.968 1.00 73.33 H new ATOM 0 HE3 TRP A 9 -15.147 -2.463 13.903 1.00 20.04 H new ATOM 0 HZ2 TRP A 9 -14.820 -3.637 18.739 1.00 45.31 H new ATOM 0 HZ3 TRP A 9 -13.624 -4.239 14.675 1.00 14.12 H new ATOM 0 HH2 TRP A 9 -13.466 -4.818 17.062 1.00 31.32 H new ATOM 110 N THR A 10 -17.178 1.656 12.008 1.00 42.33 N ATOM 111 CA THR A 10 -17.624 1.942 10.650 1.00 41.10 C ATOM 112 C THR A 10 -16.442 2.036 9.691 1.00 35.52 C ATOM 113 O THR A 10 -16.377 1.311 8.698 1.00 22.50 O ATOM 114 CB THR A 10 -18.426 3.255 10.587 1.00 15.31 C ATOM 115 OG1 THR A 10 -19.505 3.216 11.529 1.00 44.23 O ATOM 116 CG2 THR A 10 -18.977 3.487 9.188 1.00 62.21 C ATOM 0 H THR A 10 -17.399 2.385 12.687 1.00 42.33 H new ATOM 0 HA THR A 10 -18.268 1.116 10.349 1.00 41.10 H new ATOM 0 HB THR A 10 -17.755 4.077 10.837 1.00 15.31 H new ATOM 0 HG1 THR A 10 -20.009 4.055 11.484 1.00 44.23 H new ATOM 0 HG21 THR A 10 -19.540 4.420 9.169 1.00 62.21 H new ATOM 0 HG22 THR A 10 -18.153 3.545 8.477 1.00 62.21 H new ATOM 0 HG23 THR A 10 -19.634 2.662 8.914 1.00 62.21 H new ATOM 124 N CYS A 11 -15.510 2.932 9.995 1.00 63.04 N ATOM 125 CA CYS A 11 -14.329 3.120 9.160 1.00 13.50 C ATOM 126 C CYS A 11 -13.591 1.801 8.955 1.00 34.53 C ATOM 127 O CYS A 11 -13.059 1.537 7.877 1.00 25.51 O ATOM 128 CB CYS A 11 -13.390 4.149 9.793 1.00 55.40 C ATOM 129 SG CYS A 11 -14.087 5.830 9.891 1.00 21.14 S ATOM 0 H CYS A 11 -15.549 3.540 10.813 1.00 63.04 H new ATOM 0 HA CYS A 11 -14.658 3.487 8.188 1.00 13.50 H new ATOM 0 HB2 CYS A 11 -13.128 3.817 10.797 1.00 55.40 H new ATOM 0 HB3 CYS A 11 -12.465 4.184 9.217 1.00 55.40 H new ATOM 134 N ILE A 12 -13.565 0.976 9.997 1.00 53.10 N ATOM 135 CA ILE A 12 -12.894 -0.316 9.931 1.00 35.30 C ATOM 136 C ILE A 12 -13.544 -1.220 8.889 1.00 34.42 C ATOM 137 O ILE A 12 -12.963 -1.479 7.830 1.00 40.10 O ATOM 138 CB ILE A 12 -12.912 -1.030 11.296 1.00 45.32 C ATOM 139 CG1 ILE A 12 -11.826 -0.456 12.209 1.00 32.22 C ATOM 140 CG2 ILE A 12 -12.720 -2.528 11.113 1.00 52.13 C ATOM 141 CD1 ILE A 12 -12.149 -0.579 13.682 1.00 62.11 C ATOM 0 H ILE A 12 -14.001 1.180 10.896 1.00 53.10 H new ATOM 0 HA ILE A 12 -11.860 -0.121 9.646 1.00 35.30 H new ATOM 0 HB ILE A 12 -13.882 -0.863 11.765 1.00 45.32 H new ATOM 0 HG12 ILE A 12 -10.885 -0.968 12.007 1.00 32.22 H new ATOM 0 HG13 ILE A 12 -11.675 0.596 11.965 1.00 32.22 H new ATOM 0 HG21 ILE A 12 -12.735 -3.018 12.086 1.00 52.13 H new ATOM 0 HG22 ILE A 12 -13.525 -2.925 10.494 1.00 52.13 H new ATOM 0 HG23 ILE A 12 -11.762 -2.715 10.627 1.00 52.13 H new ATOM 0 HD11 ILE A 12 -11.336 -0.152 14.270 1.00 62.11 H new ATOM 0 HD12 ILE A 12 -13.073 -0.043 13.898 1.00 62.11 H new ATOM 0 HD13 ILE A 12 -12.271 -1.631 13.941 1.00 62.11 H new HETATM 153 N DBU A 13 -14.747 -1.695 9.194 1.00 42.35 N HETATM 154 CA DBU A 13 -15.378 -2.534 8.325 1.00 60.51 C HETATM 155 CB DBU A 13 -15.890 -3.699 8.754 1.00 43.02 C HETATM 156 CG DBU A 13 -15.758 -4.062 10.204 1.00 33.00 C HETATM 157 C DBU A 13 -15.494 -2.144 6.862 1.00 32.30 C HETATM 158 O DBU A 13 -15.377 -2.981 5.967 1.00 54.30 O HETATM 0 HG3 DBU A 13 -14.703 -4.113 10.472 1.00 33.00 H new HETATM 0 HG2 DBU A 13 -16.251 -3.306 10.815 1.00 33.00 H new HETATM 0 HG1 DBU A 13 -16.224 -5.031 10.380 1.00 33.00 H new HETATM 0 HB DBU A 13 -16.394 -4.371 8.059 1.00 43.02 H new HETATM 0 H DBU A 13 -14.661 -1.950 10.178 1.00 42.35 H new ATOM 164 N ALA A 14 -15.759 -0.864 6.626 1.00 51.45 N ATOM 165 CA ALA A 14 -15.929 -0.356 5.270 1.00 74.54 C ATOM 166 C ALA A 14 -14.630 -0.460 4.478 1.00 75.25 C ATOM 167 O ALA A 14 -14.630 -0.874 3.319 1.00 22.21 O ATOM 168 CB ALA A 14 -16.416 1.085 5.302 1.00 33.44 C ATOM 0 H ALA A 14 -15.861 -0.159 7.356 1.00 51.45 H new ATOM 0 HA ALA A 14 -16.679 -0.970 4.771 1.00 74.54 H new ATOM 0 HB1 ALA A 14 -16.538 1.450 4.282 1.00 33.44 H new ATOM 0 HB2 ALA A 14 -17.373 1.134 5.822 1.00 33.44 H new ATOM 0 HB3 ALA A 14 -15.687 1.704 5.824 1.00 33.44 H new ATOM 174 N GLY A 15 -13.525 -0.080 5.111 1.00 65.25 N ATOM 175 CA GLY A 15 -12.234 -0.137 4.449 1.00 72.42 C ATOM 176 C GLY A 15 -11.750 -1.559 4.244 1.00 20.24 C ATOM 177 O GLY A 15 -11.318 -1.925 3.151 1.00 52.30 O ATOM 0 H GLY A 15 -13.500 0.266 6.070 1.00 65.25 H new ATOM 0 HA2 GLY A 15 -12.302 0.363 3.483 1.00 72.42 H new ATOM 0 HA3 GLY A 15 -11.501 0.411 5.041 1.00 72.42 H new ATOM 181 N VAL A 16 -11.820 -2.364 5.300 1.00 62.10 N ATOM 182 CA VAL A 16 -11.384 -3.754 5.232 1.00 55.12 C ATOM 183 C VAL A 16 -12.001 -4.465 4.032 1.00 10.33 C ATOM 184 O VAL A 16 -11.305 -5.165 3.290 1.00 63.03 O ATOM 185 CB VAL A 16 -11.754 -4.521 6.515 1.00 20.41 C ATOM 186 CG1 VAL A 16 -11.504 -6.011 6.337 1.00 23.22 C ATOM 187 CG2 VAL A 16 -10.973 -3.979 7.703 1.00 74.41 C ATOM 0 H VAL A 16 -12.174 -2.077 6.212 1.00 62.10 H new ATOM 0 HA VAL A 16 -10.299 -3.741 5.125 1.00 55.12 H new ATOM 0 HB VAL A 16 -12.816 -4.376 6.711 1.00 20.41 H new ATOM 0 HG11 VAL A 16 -11.771 -6.537 7.254 1.00 23.22 H new ATOM 0 HG12 VAL A 16 -12.112 -6.386 5.513 1.00 23.22 H new ATOM 0 HG13 VAL A 16 -10.450 -6.179 6.116 1.00 23.22 H new ATOM 0 HG21 VAL A 16 -11.247 -4.532 8.601 1.00 74.41 H new ATOM 0 HG22 VAL A 16 -9.905 -4.092 7.518 1.00 74.41 H new ATOM 0 HG23 VAL A 16 -11.207 -2.924 7.841 1.00 74.41 H new HETATM 197 N DBU A 17 -13.303 -4.281 3.848 1.00 33.35 N HETATM 198 CA DBU A 17 -13.932 -4.910 2.815 1.00 23.22 C HETATM 199 CB DBU A 17 -15.025 -5.657 3.036 1.00 20.03 C HETATM 200 CG DBU A 17 -15.546 -5.788 4.437 1.00 33.14 C HETATM 201 C DBU A 17 -13.381 -4.764 1.408 1.00 53.44 C HETATM 202 O DBU A 17 -13.401 -5.703 0.612 1.00 31.14 O HETATM 0 HG3 DBU A 17 -14.779 -6.233 5.070 1.00 33.14 H new HETATM 0 HG2 DBU A 17 -15.807 -4.802 4.822 1.00 33.14 H new HETATM 0 HG1 DBU A 17 -16.431 -6.424 4.438 1.00 33.14 H new HETATM 0 HB DBU A 17 -15.527 -6.161 2.210 1.00 20.03 H new HETATM 0 H DBU A 17 -13.662 -4.376 4.798 1.00 33.35 H new ATOM 208 N VAL A 18 -12.915 -3.559 1.092 1.00 34.14 N ATOM 209 CA VAL A 18 -12.388 -3.267 -0.235 1.00 51.21 C ATOM 210 C VAL A 18 -11.039 -3.944 -0.452 1.00 54.41 C ATOM 211 O VAL A 18 -10.784 -4.529 -1.506 1.00 41.40 O ATOM 212 CB VAL A 18 -12.230 -1.750 -0.455 1.00 35.51 C ATOM 213 CG1 VAL A 18 -11.365 -1.475 -1.675 1.00 50.20 C ATOM 214 CG2 VAL A 18 -13.593 -1.089 -0.597 1.00 2.42 C ATOM 0 H VAL A 18 -12.892 -2.770 1.738 1.00 34.14 H new ATOM 0 HA VAL A 18 -13.107 -3.658 -0.954 1.00 51.21 H new ATOM 0 HB VAL A 18 -11.733 -1.323 0.416 1.00 35.51 H new ATOM 0 HG11 VAL A 18 -11.265 -0.399 -1.815 1.00 50.20 H new ATOM 0 HG12 VAL A 18 -10.379 -1.916 -1.529 1.00 50.20 H new ATOM 0 HG13 VAL A 18 -11.831 -1.913 -2.558 1.00 50.20 H new ATOM 0 HG21 VAL A 18 -13.464 -0.018 -0.752 1.00 2.42 H new ATOM 0 HG22 VAL A 18 -14.118 -1.518 -1.450 1.00 2.42 H new ATOM 0 HG23 VAL A 18 -14.175 -1.257 0.309 1.00 2.42 H new HETATM 224 N DAL A 19 -10.178 -3.863 0.548 1.00 15.44 N HETATM 225 CA DAL A 19 -8.856 -4.461 0.465 1.00 33.23 C HETATM 226 CB DAL A 19 -8.055 -3.802 -0.653 1.00 23.22 C HETATM 227 C DAL A 19 -8.946 -5.966 0.218 1.00 64.51 C HETATM 228 O DAL A 19 -8.337 -6.494 -0.712 1.00 43.14 O HETATM 0 HB3 DAL A 19 -8.572 -3.942 -1.602 1.00 23.22 H new HETATM 0 HB2 DAL A 19 -7.954 -2.736 -0.449 1.00 23.22 H new HETATM 0 HA DAL A 19 -8.352 -4.300 1.418 1.00 33.23 H new ATOM 233 N ALA A 20 -9.708 -6.651 1.064 1.00 73.00 N ATOM 234 CA ALA A 20 -9.879 -8.094 0.943 1.00 4.42 C ATOM 235 C ALA A 20 -10.579 -8.456 -0.362 1.00 22.41 C ATOM 236 O ALA A 20 -10.780 -9.633 -0.663 1.00 54.21 O ATOM 237 CB ALA A 20 -10.660 -8.634 2.132 1.00 61.13 C ATOM 0 H ALA A 20 -10.217 -6.230 1.841 1.00 73.00 H new ATOM 0 HA ALA A 20 -8.891 -8.553 0.933 1.00 4.42 H new ATOM 0 HB1 ALA A 20 -10.780 -9.712 2.029 1.00 61.13 H new ATOM 0 HB2 ALA A 20 -10.118 -8.416 3.052 1.00 61.13 H new ATOM 0 HB3 ALA A 20 -11.641 -8.161 2.168 1.00 61.13 H new ATOM 243 N SER A 21 -10.948 -7.438 -1.133 1.00 32.53 N ATOM 244 CA SER A 21 -11.630 -7.651 -2.404 1.00 14.50 C ATOM 245 C SER A 21 -10.625 -7.881 -3.528 1.00 51.12 C ATOM 246 O SER A 21 -10.770 -8.808 -4.326 1.00 41.13 O ATOM 247 CB SER A 21 -12.519 -6.450 -2.737 1.00 24.13 C ATOM 248 OG SER A 21 -13.856 -6.855 -2.974 1.00 23.23 O ATOM 0 H SER A 21 -10.786 -6.458 -0.900 1.00 32.53 H new ATOM 0 HA SER A 21 -12.253 -8.541 -2.310 1.00 14.50 H new ATOM 0 HB2 SER A 21 -12.493 -5.735 -1.915 1.00 24.13 H new ATOM 0 HB3 SER A 21 -12.129 -5.938 -3.617 1.00 24.13 H new ATOM 0 HG SER A 21 -14.404 -6.070 -3.183 1.00 23.23 H new ATOM 254 N LEU A 22 -9.606 -7.031 -3.585 1.00 3.01 N ATOM 255 CA LEU A 22 -8.575 -7.140 -4.611 1.00 25.30 C ATOM 256 C LEU A 22 -7.196 -7.310 -3.981 1.00 63.54 C ATOM 257 O LEU A 22 -6.431 -8.196 -4.365 1.00 72.30 O ATOM 258 CB LEU A 22 -8.588 -5.902 -5.510 1.00 32.45 C ATOM 259 CG LEU A 22 -9.966 -5.320 -5.829 1.00 65.45 C ATOM 260 CD1 LEU A 22 -9.837 -4.131 -6.768 1.00 14.52 C ATOM 261 CD2 LEU A 22 -10.867 -6.386 -6.436 1.00 42.23 C ATOM 0 H LEU A 22 -9.471 -6.258 -2.933 1.00 3.01 H new ATOM 0 HA LEU A 22 -8.790 -8.022 -5.215 1.00 25.30 H new ATOM 0 HB2 LEU A 22 -7.989 -5.126 -5.034 1.00 32.45 H new ATOM 0 HB3 LEU A 22 -8.096 -6.154 -6.449 1.00 32.45 H new ATOM 0 HG LEU A 22 -10.419 -4.976 -4.899 1.00 65.45 H new ATOM 0 HD11 LEU A 22 -10.827 -3.729 -6.984 1.00 14.52 H new ATOM 0 HD12 LEU A 22 -9.227 -3.360 -6.297 1.00 14.52 H new ATOM 0 HD13 LEU A 22 -9.364 -4.450 -7.697 1.00 14.52 H new ATOM 0 HD21 LEU A 22 -11.843 -5.955 -6.657 1.00 42.23 H new ATOM 0 HD22 LEU A 22 -10.419 -6.760 -7.357 1.00 42.23 H new ATOM 0 HD23 LEU A 22 -10.985 -7.208 -5.730 1.00 42.23 H new ATOM 273 N CYS A 23 -6.885 -6.458 -3.011 1.00 43.41 N ATOM 274 CA CYS A 23 -5.599 -6.514 -2.326 1.00 10.40 C ATOM 275 C CYS A 23 -5.029 -7.929 -2.354 1.00 41.21 C ATOM 276 O CYS A 23 -5.663 -8.889 -1.916 1.00 61.13 O ATOM 277 CB CYS A 23 -5.748 -6.041 -0.879 1.00 3.44 C ATOM 278 SG CYS A 23 -6.385 -4.342 -0.713 1.00 73.22 S ATOM 0 H CYS A 23 -7.506 -5.720 -2.681 1.00 43.41 H new ATOM 0 HA CYS A 23 -4.908 -5.853 -2.848 1.00 10.40 H new ATOM 0 HB2 CYS A 23 -6.417 -6.721 -0.353 1.00 3.44 H new ATOM 0 HB3 CYS A 23 -4.778 -6.104 -0.386 1.00 3.44 H new ATOM 283 N PRO A 24 -3.803 -8.062 -2.881 1.00 62.33 N ATOM 284 CA PRO A 24 -3.119 -9.355 -2.979 1.00 35.53 C ATOM 285 C PRO A 24 -3.169 -10.137 -1.670 1.00 61.35 C ATOM 286 O PRO A 24 -2.921 -9.584 -0.598 1.00 52.11 O ATOM 287 CB PRO A 24 -1.677 -8.970 -3.317 1.00 73.02 C ATOM 288 CG PRO A 24 -1.788 -7.648 -3.995 1.00 63.23 C ATOM 289 CD PRO A 24 -2.989 -6.961 -3.422 1.00 41.24 C ATOM 0 HA PRO A 24 -3.584 -10.007 -3.718 1.00 35.53 H new ATOM 0 HB2 PRO A 24 -1.064 -8.904 -2.418 1.00 73.02 H new ATOM 0 HB3 PRO A 24 -1.211 -9.711 -3.967 1.00 73.02 H new ATOM 0 HG2 PRO A 24 -0.889 -7.054 -3.831 1.00 63.23 H new ATOM 0 HG3 PRO A 24 -1.894 -7.775 -5.072 1.00 63.23 H new ATOM 0 HD2 PRO A 24 -2.710 -6.251 -2.644 1.00 41.24 H new ATOM 0 HD3 PRO A 24 -3.531 -6.401 -4.184 1.00 41.24 H new HETATM 297 N DBB A 25 -3.487 -11.417 -1.766 1.00 75.34 N HETATM 298 CA DBB A 25 -3.578 -12.276 -0.597 1.00 52.33 C HETATM 299 C DBB A 25 -5.004 -12.337 -0.083 1.00 14.30 C HETATM 300 O DBB A 25 -5.285 -13.022 0.906 1.00 4.14 O HETATM 301 CB DBB A 25 -3.085 -13.701 -0.921 1.00 62.43 C HETATM 302 CG DBB A 25 -1.586 -13.778 -0.633 1.00 64.21 C HETATM 0 HG3 DBB A 25 -1.059 -13.054 -1.254 1.00 64.21 H new HETATM 0 HG2 DBB A 25 -1.406 -13.554 0.418 1.00 64.21 H new HETATM 0 HG1 DBB A 25 -1.223 -14.781 -0.858 1.00 64.21 H new HETATM 0 HB2 DBB A 25 -3.282 -13.941 -1.966 1.00 62.43 H new HETATM 0 HA DBB A 25 -2.940 -11.849 0.176 1.00 52.33 H new HETATM 309 N DBU A 26 -5.899 -11.608 -0.740 1.00 50.21 N HETATM 310 CA DBU A 26 -7.190 -11.573 -0.303 1.00 62.11 C HETATM 311 CB DBU A 26 -7.655 -10.504 0.363 1.00 62.25 C HETATM 312 CG DBU A 26 -6.733 -9.347 0.617 1.00 34.32 C HETATM 313 C DBU A 26 -8.100 -12.759 -0.571 1.00 41.43 C HETATM 314 O DBU A 26 -9.064 -13.002 0.155 1.00 71.04 O HETATM 0 HG3 DBU A 26 -5.879 -9.684 1.205 1.00 34.32 H new HETATM 0 HG2 DBU A 26 -6.383 -8.945 -0.334 1.00 34.32 H new HETATM 0 HG1 DBU A 26 -7.266 -8.570 1.165 1.00 34.32 H new HETATM 0 HB DBU A 26 -8.687 -10.477 0.714 1.00 62.25 H new ATOM 320 N LYS A 27 -7.804 -13.481 -1.646 1.00 73.53 N ATOM 321 CA LYS A 27 -8.612 -14.628 -2.043 1.00 73.44 C ATOM 322 C LYS A 27 -7.844 -15.931 -1.843 1.00 41.21 C ATOM 323 O LYS A 27 -8.320 -17.007 -2.206 1.00 52.33 O ATOM 324 CB LYS A 27 -9.039 -14.495 -3.507 1.00 61.51 C ATOM 325 CG LYS A 27 -7.876 -14.292 -4.463 1.00 74.14 C ATOM 326 CD LYS A 27 -7.562 -12.818 -4.653 1.00 41.32 C ATOM 327 CE LYS A 27 -6.099 -12.601 -5.010 1.00 32.30 C ATOM 328 NZ LYS A 27 -5.703 -13.374 -6.220 1.00 31.24 N ATOM 0 H LYS A 27 -7.010 -13.292 -2.258 1.00 73.53 H new ATOM 0 HA LYS A 27 -9.500 -14.650 -1.412 1.00 73.44 H new ATOM 0 HB2 LYS A 27 -9.587 -15.390 -3.800 1.00 61.51 H new ATOM 0 HB3 LYS A 27 -9.727 -13.655 -3.601 1.00 61.51 H new ATOM 0 HG2 LYS A 27 -6.995 -14.806 -4.080 1.00 74.14 H new ATOM 0 HG3 LYS A 27 -8.113 -14.742 -5.427 1.00 74.14 H new ATOM 0 HD2 LYS A 27 -8.194 -12.409 -5.441 1.00 41.32 H new ATOM 0 HD3 LYS A 27 -7.799 -12.274 -3.739 1.00 41.32 H new ATOM 0 HE2 LYS A 27 -5.921 -11.540 -5.183 1.00 32.30 H new ATOM 0 HE3 LYS A 27 -5.472 -12.897 -4.169 1.00 32.30 H new ATOM 0 HZ1 LYS A 27 -4.757 -13.073 -6.530 1.00 31.24 H new ATOM 0 HZ2 LYS A 27 -5.687 -14.389 -5.994 1.00 31.24 H new ATOM 0 HZ3 LYS A 27 -6.389 -13.201 -6.983 1.00 31.24 H new ATOM 342 N CYS A 28 -6.654 -15.827 -1.262 1.00 5.30 N ATOM 343 CA CYS A 28 -5.819 -16.996 -1.012 1.00 12.20 C ATOM 344 C CYS A 28 -6.188 -17.654 0.314 1.00 13.14 C ATOM 345 O CYS A 28 -5.376 -17.705 1.239 1.00 62.11 O ATOM 346 CB CYS A 28 -4.341 -16.601 -1.004 1.00 70.21 C ATOM 347 SG CYS A 28 -3.985 -15.069 -0.085 1.00 54.03 S ATOM 0 H CYS A 28 -6.246 -14.944 -0.955 1.00 5.30 H new ATOM 0 HA CYS A 28 -5.992 -17.713 -1.814 1.00 12.20 H new ATOM 0 HB2 CYS A 28 -3.761 -17.415 -0.570 1.00 70.21 H new ATOM 0 HB3 CYS A 28 -4.002 -16.482 -2.033 1.00 70.21 H new HETATM 352 N DBB A 29 -7.410 -18.152 0.398 1.00 74.40 N HETATM 353 CA DBB A 29 -7.895 -18.799 1.606 1.00 61.21 C HETATM 354 C DBB A 29 -8.826 -17.879 2.373 1.00 31.33 C HETATM 355 O DBB A 29 -9.680 -18.340 3.131 1.00 3.44 O HETATM 356 CB DBB A 29 -8.629 -20.114 1.270 1.00 55.12 C HETATM 357 CG DBB A 29 -8.454 -21.085 2.437 1.00 33.11 C HETATM 0 HG3 DBB A 29 -7.393 -21.282 2.590 1.00 33.11 H new HETATM 0 HG2 DBB A 29 -8.876 -20.647 3.341 1.00 33.11 H new HETATM 0 HG1 DBB A 29 -8.968 -22.020 2.213 1.00 33.11 H new HETATM 0 HB2 DBB A 29 -8.227 -20.548 0.354 1.00 55.12 H new HETATM 0 HA DBB A 29 -7.030 -19.027 2.228 1.00 61.21 H new ATOM 364 N SER A 30 -8.648 -16.575 2.191 1.00 53.34 N ATOM 365 CA SER A 30 -9.462 -15.587 2.889 1.00 33.13 C ATOM 366 C SER A 30 -10.914 -15.653 2.425 1.00 50.13 C ATOM 367 O SER A 30 -11.822 -15.893 3.221 1.00 62.32 O ATOM 368 CB SER A 30 -8.905 -14.181 2.660 1.00 63.02 C ATOM 369 OG SER A 30 -9.947 -13.252 2.418 1.00 33.12 O ATOM 0 H SER A 30 -7.947 -16.178 1.566 1.00 53.34 H new ATOM 0 HA SER A 30 -9.429 -15.814 3.955 1.00 33.13 H new ATOM 0 HB2 SER A 30 -8.330 -13.868 3.531 1.00 63.02 H new ATOM 0 HB3 SER A 30 -8.219 -14.192 1.813 1.00 63.02 H new ATOM 0 HG SER A 30 -9.939 -12.990 1.474 1.00 33.12 H new ATOM 375 N ARG A 31 -11.125 -15.437 1.130 1.00 22.23 N ATOM 376 CA ARG A 31 -12.465 -15.470 0.559 1.00 75.54 C ATOM 377 C ARG A 31 -12.568 -16.539 -0.525 1.00 61.54 C ATOM 378 O ARG A 31 -13.163 -16.315 -1.580 1.00 2.31 O ATOM 379 CB ARG A 31 -12.829 -14.103 -0.023 1.00 11.03 C ATOM 380 CG ARG A 31 -11.958 -13.689 -1.197 1.00 64.12 C ATOM 381 CD ARG A 31 -12.522 -12.469 -1.907 1.00 54.23 C ATOM 382 NE ARG A 31 -13.864 -12.712 -2.430 1.00 70.14 N ATOM 383 CZ ARG A 31 -14.973 -12.523 -1.725 1.00 14.13 C ATOM 384 NH1 ARG A 31 -14.902 -12.090 -0.474 1.00 5.14 N ATOM 385 NH2 ARG A 31 -16.158 -12.766 -2.271 1.00 30.43 N ATOM 0 H ARG A 31 -10.385 -15.237 0.457 1.00 22.23 H new ATOM 0 HA ARG A 31 -13.166 -15.716 1.357 1.00 75.54 H new ATOM 0 HB2 ARG A 31 -13.871 -14.120 -0.343 1.00 11.03 H new ATOM 0 HB3 ARG A 31 -12.748 -13.351 0.761 1.00 11.03 H new ATOM 0 HG2 ARG A 31 -10.950 -13.472 -0.844 1.00 64.12 H new ATOM 0 HG3 ARG A 31 -11.878 -14.517 -1.902 1.00 64.12 H new ATOM 0 HD2 ARG A 31 -12.550 -11.627 -1.215 1.00 54.23 H new ATOM 0 HD3 ARG A 31 -11.859 -12.187 -2.725 1.00 54.23 H new ATOM 0 HE ARG A 31 -13.954 -13.045 -3.390 1.00 70.14 H new ATOM 0 HH11 ARG A 31 -13.994 -11.901 -0.051 1.00 5.14 H new ATOM 0 HH12 ARG A 31 -15.756 -11.946 0.065 1.00 5.14 H new ATOM 0 HH21 ARG A 31 -16.218 -13.098 -3.233 1.00 30.43 H new ATOM 0 HH22 ARG A 31 -17.009 -12.620 -1.728 1.00 30.43 H new ATOM 399 N CYS A 32 -11.984 -17.703 -0.259 1.00 44.20 N ATOM 400 CA CYS A 32 -12.007 -18.807 -1.211 1.00 14.22 C ATOM 401 C CYS A 32 -13.331 -19.562 -1.135 1.00 33.02 C ATOM 402 O CYS A 32 -14.325 -19.154 -1.736 1.00 11.54 O ATOM 403 CB CYS A 32 -10.845 -19.765 -0.942 1.00 11.31 C ATOM 404 SG CYS A 32 -10.392 -19.909 0.817 1.00 75.43 S ATOM 0 H CYS A 32 -11.489 -17.906 0.609 1.00 44.20 H new ATOM 0 HA CYS A 32 -11.902 -18.392 -2.213 1.00 14.22 H new ATOM 0 HB2 CYS A 32 -11.107 -20.753 -1.321 1.00 11.31 H new ATOM 0 HB3 CYS A 32 -9.974 -19.429 -1.504 1.00 11.31 H new TER 409 CYS A 32