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 5 DBU H : 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 26:sc= -0.408 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -127:sc= -1.5! USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -28.327 9.418 20.027 1.00 45.41 C HETATM 2 C3 2KT A 1 -27.360 9.425 19.174 1.00 43.32 C HETATM 3 C2 2KT A 1 -26.357 10.124 19.528 1.00 63.32 C HETATM 4 O3 2KT A 1 -26.451 11.341 19.703 1.00 43.14 O HETATM 5 C1 2KT A 1 -25.167 9.539 19.718 1.00 23.45 C HETATM 6 O1 2KT A 1 -24.932 9.063 20.834 1.00 21.23 O HETATM 0 H43 2KT A 1 -27.973 9.012 20.975 1.00 45.41 H new HETATM 0 H42 2KT A 1 -28.685 10.436 20.179 1.00 45.41 H new HETATM 0 H41 2KT A 1 -29.141 8.800 19.649 1.00 45.41 H new HETATM 0 H32 2KT A 1 -27.032 8.399 19.005 1.00 43.32 H new HETATM 0 H31 2KT A 1 -27.733 9.802 18.222 1.00 43.32 H new HETATM 12 N DBU A 2 -24.301 9.496 18.713 1.00 43.33 N HETATM 13 CA DBU A 2 -23.099 8.876 18.886 1.00 72.05 C HETATM 14 CB DBU A 2 -22.132 9.456 19.613 1.00 20.25 C HETATM 15 CG DBU A 2 -22.393 10.796 20.236 1.00 52.32 C HETATM 16 C DBU A 2 -22.860 7.522 18.242 1.00 31.51 C HETATM 17 O DBU A 2 -22.630 6.513 18.910 1.00 73.23 O HETATM 0 HG3 DBU A 2 -22.620 11.522 19.455 1.00 52.32 H new HETATM 0 HG2 DBU A 2 -23.239 10.721 20.919 1.00 52.32 H new HETATM 0 HG1 DBU A 2 -21.510 11.119 20.787 1.00 52.32 H new HETATM 0 HB DBU A 2 -21.171 8.961 19.749 1.00 20.25 H new ATOM 23 N PRO A 3 -22.948 7.488 16.904 1.00 12.41 N ATOM 24 CA PRO A 3 -22.778 6.255 16.130 1.00 55.20 C ATOM 25 C PRO A 3 -21.338 5.755 16.145 1.00 32.54 C ATOM 26 O PRO A 3 -20.721 5.579 15.095 1.00 1.44 O ATOM 27 CB PRO A 3 -23.186 6.667 14.713 1.00 33.12 C ATOM 28 CG PRO A 3 -22.941 8.135 14.660 1.00 44.22 C ATOM 29 CD PRO A 3 -23.220 8.652 16.044 1.00 44.40 C ATOM 0 HA PRO A 3 -23.368 5.434 16.537 1.00 55.20 H new ATOM 0 HB2 PRO A 3 -22.597 6.140 13.962 1.00 33.12 H new ATOM 0 HB3 PRO A 3 -24.233 6.433 14.519 1.00 33.12 H new ATOM 0 HG2 PRO A 3 -21.914 8.349 14.363 1.00 44.22 H new ATOM 0 HG3 PRO A 3 -23.591 8.613 13.927 1.00 44.22 H new ATOM 0 HD2 PRO A 3 -22.577 9.496 16.295 1.00 44.40 H new ATOM 0 HD3 PRO A 3 -24.250 8.994 16.145 1.00 44.40 H new ATOM 37 N ALA A 4 -20.809 5.526 17.343 1.00 70.42 N ATOM 38 CA ALA A 4 -19.442 5.043 17.494 1.00 31.42 C ATOM 39 C ALA A 4 -18.437 6.178 17.332 1.00 14.21 C ATOM 40 O ALA A 4 -17.760 6.560 18.292 1.00 22.54 O ATOM 41 CB ALA A 4 -19.159 3.937 16.488 1.00 24.11 C ATOM 0 H ALA A 4 -21.306 5.667 18.222 1.00 70.42 H new ATOM 0 HA ALA A 4 -19.335 4.640 18.501 1.00 31.42 H new ATOM 0 HB1 ALA A 4 -18.135 3.586 16.612 1.00 24.11 H new ATOM 0 HB2 ALA A 4 -19.849 3.110 16.653 1.00 24.11 H new ATOM 0 HB3 ALA A 4 -19.290 4.322 15.477 1.00 24.11 H new HETATM 47 N DBU A 5 -18.346 6.712 16.120 1.00 63.35 N HETATM 48 CA DBU A 5 -17.445 7.709 15.890 1.00 14.21 C HETATM 49 CB DBU A 5 -17.854 8.904 15.434 1.00 31.30 C HETATM 50 CG DBU A 5 -19.317 9.126 15.182 1.00 22.50 C HETATM 51 C DBU A 5 -15.971 7.457 16.150 1.00 2.14 C HETATM 52 O DBU A 5 -15.518 6.308 16.187 1.00 71.01 O HETATM 0 HG3 DBU A 5 -19.670 8.414 14.436 1.00 22.50 H new HETATM 0 HG2 DBU A 5 -19.872 8.984 16.110 1.00 22.50 H new HETATM 0 HG1 DBU A 5 -19.473 10.141 14.818 1.00 22.50 H new HETATM 0 HB DBU A 5 -17.134 9.701 15.250 1.00 31.30 H new HETATM 58 N DBU A 6 -15.218 8.541 16.299 1.00 21.31 N HETATM 59 CA DBU A 6 -13.872 8.406 16.471 1.00 13.11 C HETATM 60 CB DBU A 6 -13.272 8.906 17.563 1.00 70.32 C HETATM 61 CG DBU A 6 -14.104 9.613 18.592 1.00 11.21 C HETATM 62 C DBU A 6 -13.053 7.689 15.413 1.00 75.43 C HETATM 63 O DBU A 6 -11.836 7.855 15.319 1.00 31.40 O HETATM 0 HG3 DBU A 6 -14.597 10.471 18.135 1.00 11.21 H new HETATM 0 HG2 DBU A 6 -14.857 8.929 18.984 1.00 11.21 H new HETATM 0 HG1 DBU A 6 -13.464 9.953 19.406 1.00 11.21 H new HETATM 0 HB DBU A 6 -12.196 8.800 17.700 1.00 70.32 H new HETATM 69 N DAL A 7 -13.725 6.860 14.631 1.00 61.20 N HETATM 70 CA DAL A 7 -13.060 6.077 13.602 1.00 52.00 C HETATM 71 CB DAL A 7 -14.034 5.770 12.469 1.00 55.40 C HETATM 72 C DAL A 7 -12.505 4.773 14.172 1.00 21.41 C HETATM 73 O DAL A 7 -11.307 4.498 14.043 1.00 35.24 O HETATM 0 HB3 DAL A 7 -14.880 5.204 12.860 1.00 55.40 H new HETATM 0 HB2 DAL A 7 -14.392 6.703 12.034 1.00 55.40 H new HETATM 0 HA DAL A 7 -12.226 6.665 13.217 1.00 52.00 H new HETATM 0 H DAL A 7 -14.706 7.119 14.521 1.00 61.20 H new HETATM 78 N DHA A 8 -13.381 3.990 14.797 1.00 34.05 N HETATM 79 CA DHA A 8 -12.999 2.796 15.351 1.00 23.22 C HETATM 80 CB DHA A 8 -12.315 2.780 16.502 1.00 72.14 C HETATM 81 C DHA A 8 -13.295 1.583 14.690 1.00 2.51 C HETATM 82 O DHA A 8 -12.765 1.292 13.618 1.00 43.41 O HETATM 0 HB2 DHA A 8 -12.011 1.830 16.942 1.00 72.14 H new HETATM 0 HB1 DHA A 8 -12.062 3.717 16.999 1.00 72.14 H new ATOM 86 N TRP A 9 -14.239 0.840 15.256 1.00 43.22 N ATOM 87 CA TRP A 9 -14.718 -0.390 14.635 1.00 44.43 C ATOM 88 C TRP A 9 -15.263 -0.117 13.237 1.00 23.01 C ATOM 89 O TRP A 9 -14.915 -0.807 12.278 1.00 2.20 O ATOM 90 CB TRP A 9 -15.800 -1.035 15.501 1.00 14.31 C ATOM 91 CG TRP A 9 -15.264 -1.667 16.750 1.00 42.14 C ATOM 92 CD1 TRP A 9 -15.511 -1.280 18.036 1.00 51.12 C ATOM 93 CD2 TRP A 9 -14.388 -2.796 16.830 1.00 64.41 C ATOM 94 NE1 TRP A 9 -14.841 -2.101 18.911 1.00 54.22 N ATOM 95 CE2 TRP A 9 -14.146 -3.040 18.196 1.00 3.31 C ATOM 96 CE3 TRP A 9 -13.786 -3.627 15.881 1.00 23.10 C ATOM 97 CZ2 TRP A 9 -13.327 -4.078 18.633 1.00 12.44 C ATOM 98 CZ3 TRP A 9 -12.973 -4.657 16.317 1.00 53.43 C ATOM 99 CH2 TRP A 9 -12.751 -4.875 17.683 1.00 64.33 C ATOM 0 H TRP A 9 -14.688 1.067 16.143 1.00 43.22 H new ATOM 0 HA TRP A 9 -13.876 -1.076 14.549 1.00 44.43 H new ATOM 0 HB2 TRP A 9 -16.537 -0.279 15.772 1.00 14.31 H new ATOM 0 HB3 TRP A 9 -16.321 -1.792 14.915 1.00 14.31 H new ATOM 0 HD1 TRP A 9 -16.140 -0.451 18.323 1.00 51.12 H new ATOM 0 HE1 TRP A 9 -14.858 -2.024 19.928 1.00 54.22 H new ATOM 0 HE3 TRP A 9 -13.953 -3.467 14.826 1.00 23.10 H new ATOM 0 HZ2 TRP A 9 -13.153 -4.248 19.685 1.00 12.44 H new ATOM 0 HZ3 TRP A 9 -12.501 -5.304 15.592 1.00 53.43 H new ATOM 0 HH2 TRP A 9 -12.112 -5.689 17.992 1.00 64.33 H new ATOM 110 N THR A 10 -16.120 0.893 13.127 1.00 2.43 N ATOM 111 CA THR A 10 -16.714 1.256 11.847 1.00 44.22 C ATOM 112 C THR A 10 -15.644 1.436 10.776 1.00 42.11 C ATOM 113 O THR A 10 -15.693 0.801 9.722 1.00 41.21 O ATOM 114 CB THR A 10 -17.537 2.553 11.957 1.00 50.42 C ATOM 115 OG1 THR A 10 -18.420 2.479 13.082 1.00 51.25 O ATOM 116 CG2 THR A 10 -18.342 2.792 10.688 1.00 11.54 C ATOM 0 H THR A 10 -16.418 1.475 13.910 1.00 2.43 H new ATOM 0 HA THR A 10 -17.376 0.438 11.562 1.00 44.22 H new ATOM 0 HB THR A 10 -16.846 3.385 12.092 1.00 50.42 H new ATOM 0 HG1 THR A 10 -18.938 3.308 13.146 1.00 51.25 H new ATOM 0 HG21 THR A 10 -18.915 3.714 10.789 1.00 11.54 H new ATOM 0 HG22 THR A 10 -17.665 2.877 9.838 1.00 11.54 H new ATOM 0 HG23 THR A 10 -19.023 1.957 10.527 1.00 11.54 H new ATOM 124 N CYS A 11 -14.677 2.305 11.052 1.00 22.42 N ATOM 125 CA CYS A 11 -13.594 2.568 10.113 1.00 42.44 C ATOM 126 C CYS A 11 -12.892 1.273 9.714 1.00 3.34 C ATOM 127 O CYS A 11 -12.498 1.098 8.561 1.00 44.50 O ATOM 128 CB CYS A 11 -12.584 3.541 10.726 1.00 53.04 C ATOM 129 SG CYS A 11 -13.221 5.234 10.945 1.00 74.51 S ATOM 0 H CYS A 11 -14.622 2.839 11.919 1.00 22.42 H new ATOM 0 HA CYS A 11 -14.024 3.017 9.218 1.00 42.44 H new ATOM 0 HB2 CYS A 11 -12.266 3.156 11.695 1.00 53.04 H new ATOM 0 HB3 CYS A 11 -11.699 3.577 10.091 1.00 53.04 H new ATOM 134 N ILE A 12 -12.739 0.370 10.676 1.00 34.44 N ATOM 135 CA ILE A 12 -12.087 -0.909 10.426 1.00 65.41 C ATOM 136 C ILE A 12 -12.865 -1.733 9.406 1.00 65.25 C ATOM 137 O ILE A 12 -12.424 -1.899 8.263 1.00 1.30 O ATOM 138 CB ILE A 12 -11.936 -1.728 11.722 1.00 45.31 C ATOM 139 CG1 ILE A 12 -10.726 -1.239 12.521 1.00 22.23 C ATOM 140 CG2 ILE A 12 -11.802 -3.209 11.401 1.00 41.35 C ATOM 141 CD1 ILE A 12 -10.555 -1.943 13.849 1.00 21.03 C ATOM 0 H ILE A 12 -13.058 0.500 11.636 1.00 34.44 H new ATOM 0 HA ILE A 12 -11.097 -0.685 10.030 1.00 65.41 H new ATOM 0 HB ILE A 12 -12.830 -1.588 12.329 1.00 45.31 H new ATOM 0 HG12 ILE A 12 -9.825 -1.382 11.924 1.00 22.23 H new ATOM 0 HG13 ILE A 12 -10.825 -0.168 12.697 1.00 22.23 H new ATOM 0 HG21 ILE A 12 -11.696 -3.774 12.327 1.00 41.35 H new ATOM 0 HG22 ILE A 12 -12.691 -3.548 10.869 1.00 41.35 H new ATOM 0 HG23 ILE A 12 -10.923 -3.368 10.777 1.00 41.35 H new ATOM 0 HD11 ILE A 12 -9.678 -1.546 14.361 1.00 21.03 H new ATOM 0 HD12 ILE A 12 -11.440 -1.779 14.464 1.00 21.03 H new ATOM 0 HD13 ILE A 12 -10.424 -3.012 13.680 1.00 21.03 H new HETATM 153 N DBU A 13 -14.018 -2.244 9.821 1.00 3.35 N HETATM 154 CA DBU A 13 -14.755 -3.017 8.975 1.00 21.21 C HETATM 155 CB DBU A 13 -15.229 -4.207 9.378 1.00 5.21 C HETATM 156 CG DBU A 13 -14.936 -4.672 10.775 1.00 40.04 C HETATM 157 C DBU A 13 -15.033 -2.524 7.566 1.00 34.03 C HETATM 158 O DBU A 13 -15.005 -3.291 6.604 1.00 1.22 O HETATM 0 HG3 DBU A 13 -13.858 -4.746 10.915 1.00 40.04 H new HETATM 0 HG2 DBU A 13 -15.347 -3.959 11.490 1.00 40.04 H new HETATM 0 HG1 DBU A 13 -15.391 -5.649 10.936 1.00 40.04 H new HETATM 0 HB DBU A 13 -15.818 -4.826 8.701 1.00 5.21 H new HETATM 0 H DBU A 13 -13.823 -2.568 10.768 1.00 3.35 H new ATOM 164 N ALA A 14 -15.337 -1.235 7.455 1.00 2.13 N ATOM 165 CA ALA A 14 -15.659 -0.634 6.167 1.00 62.00 C ATOM 166 C ALA A 14 -14.457 -0.670 5.229 1.00 51.51 C ATOM 167 O ALA A 14 -14.585 -1.010 4.054 1.00 44.24 O ATOM 168 CB ALA A 14 -16.140 0.797 6.357 1.00 31.25 C ATOM 0 H ALA A 14 -15.367 -0.587 8.242 1.00 2.13 H new ATOM 0 HA ALA A 14 -16.460 -1.217 5.712 1.00 62.00 H new ATOM 0 HB1 ALA A 14 -16.377 1.233 5.387 1.00 31.25 H new ATOM 0 HB2 ALA A 14 -17.032 0.801 6.984 1.00 31.25 H new ATOM 0 HB3 ALA A 14 -15.357 1.384 6.837 1.00 31.25 H new ATOM 174 N GLY A 15 -13.289 -0.315 5.757 1.00 53.23 N ATOM 175 CA GLY A 15 -12.082 -0.312 4.952 1.00 63.32 C ATOM 176 C GLY A 15 -11.617 -1.711 4.599 1.00 75.44 C ATOM 177 O GLY A 15 -11.307 -1.997 3.442 1.00 3.21 O ATOM 0 H GLY A 15 -13.158 -0.030 6.727 1.00 53.23 H new ATOM 0 HA2 GLY A 15 -12.262 0.250 4.035 1.00 63.32 H new ATOM 0 HA3 GLY A 15 -11.290 0.205 5.493 1.00 63.32 H new ATOM 181 N VAL A 16 -11.568 -2.587 5.598 1.00 53.13 N ATOM 182 CA VAL A 16 -11.138 -3.964 5.387 1.00 42.20 C ATOM 183 C VAL A 16 -11.873 -4.595 4.210 1.00 22.51 C ATOM 184 O VAL A 16 -11.253 -5.223 3.345 1.00 70.11 O ATOM 185 CB VAL A 16 -11.370 -4.823 6.644 1.00 31.01 C ATOM 186 CG1 VAL A 16 -11.135 -6.294 6.337 1.00 61.05 C ATOM 187 CG2 VAL A 16 -10.472 -4.357 7.780 1.00 35.35 C ATOM 0 H VAL A 16 -11.821 -2.367 6.561 1.00 53.13 H new ATOM 0 HA VAL A 16 -10.070 -3.933 5.170 1.00 42.20 H new ATOM 0 HB VAL A 16 -12.407 -4.704 6.958 1.00 31.01 H new ATOM 0 HG11 VAL A 16 -11.304 -6.885 7.237 1.00 61.05 H new ATOM 0 HG12 VAL A 16 -11.824 -6.617 5.556 1.00 61.05 H new ATOM 0 HG13 VAL A 16 -10.109 -6.435 5.997 1.00 61.05 H new ATOM 0 HG21 VAL A 16 -10.649 -4.975 8.660 1.00 35.35 H new ATOM 0 HG22 VAL A 16 -9.428 -4.445 7.478 1.00 35.35 H new ATOM 0 HG23 VAL A 16 -10.695 -3.316 8.016 1.00 35.35 H new HETATM 197 N DBU A 17 -13.190 -4.426 4.183 1.00 23.51 N HETATM 198 CA DBU A 17 -13.919 -4.989 3.179 1.00 73.24 C HETATM 199 CB DBU A 17 -14.981 -5.761 3.458 1.00 14.13 C HETATM 200 CG DBU A 17 -15.355 -5.994 4.893 1.00 2.31 C HETATM 201 C DBU A 17 -13.518 -4.740 1.736 1.00 63.14 C HETATM 202 O DBU A 17 -13.609 -5.625 0.885 1.00 61.23 O HETATM 0 HG3 DBU A 17 -14.525 -6.474 5.412 1.00 2.31 H new HETATM 0 HG2 DBU A 17 -15.578 -5.040 5.370 1.00 2.31 H new HETATM 0 HG1 DBU A 17 -16.233 -6.638 4.940 1.00 2.31 H new HETATM 0 HB DBU A 17 -15.563 -6.212 2.654 1.00 14.13 H new HETATM 0 H DBU A 17 -13.450 -4.590 5.156 1.00 23.51 H new ATOM 208 N VAL A 18 -13.099 -3.510 1.457 1.00 54.52 N ATOM 209 CA VAL A 18 -12.714 -3.121 0.105 1.00 11.35 C ATOM 210 C VAL A 18 -11.383 -3.750 -0.289 1.00 61.31 C ATOM 211 O VAL A 18 -11.241 -4.308 -1.379 1.00 35.13 O ATOM 212 CB VAL A 18 -12.605 -1.590 -0.029 1.00 35.23 C ATOM 213 CG1 VAL A 18 -11.885 -1.217 -1.315 1.00 52.44 C ATOM 214 CG2 VAL A 18 -13.985 -0.952 0.024 1.00 12.22 C ATOM 0 H VAL A 18 -13.017 -2.765 2.149 1.00 54.52 H new ATOM 0 HA VAL A 18 -13.496 -3.482 -0.563 1.00 11.35 H new ATOM 0 HB VAL A 18 -12.021 -1.209 0.809 1.00 35.23 H new ATOM 0 HG11 VAL A 18 -11.817 -0.132 -1.393 1.00 52.44 H new ATOM 0 HG12 VAL A 18 -10.882 -1.643 -1.307 1.00 52.44 H new ATOM 0 HG13 VAL A 18 -12.439 -1.608 -2.169 1.00 52.44 H new ATOM 0 HG21 VAL A 18 -13.890 0.130 -0.072 1.00 12.22 H new ATOM 0 HG22 VAL A 18 -14.595 -1.337 -0.793 1.00 12.22 H new ATOM 0 HG23 VAL A 18 -14.460 -1.191 0.975 1.00 12.22 H new HETATM 224 N DAL A 19 -10.408 -3.660 0.600 1.00 14.33 N HETATM 225 CA DAL A 19 -9.089 -4.214 0.344 1.00 74.35 C HETATM 226 CB DAL A 19 -8.417 -3.454 -0.795 1.00 64.11 C HETATM 227 C DAL A 19 -9.173 -5.699 -0.006 1.00 63.51 C HETATM 228 O DAL A 19 -8.634 -6.144 -1.019 1.00 72.14 O HETATM 0 HB3 DAL A 19 -9.023 -3.539 -1.697 1.00 64.11 H new HETATM 0 HB2 DAL A 19 -8.318 -2.403 -0.523 1.00 64.11 H new HETATM 0 HA DAL A 19 -8.496 -4.109 1.253 1.00 74.35 H new ATOM 233 N ALA A 20 -9.850 -6.461 0.847 1.00 54.14 N ATOM 234 CA ALA A 20 -10.005 -7.895 0.634 1.00 0.41 C ATOM 235 C ALA A 20 -10.773 -8.179 -0.652 1.00 72.30 C ATOM 236 O ALA A 20 -10.965 -9.335 -1.029 1.00 20.32 O ATOM 237 CB ALA A 20 -10.708 -8.532 1.823 1.00 15.44 C ATOM 0 H ALA A 20 -10.300 -6.109 1.692 1.00 54.14 H new ATOM 0 HA ALA A 20 -9.011 -8.332 0.537 1.00 0.41 H new ATOM 0 HB1 ALA A 20 -10.817 -9.603 1.650 1.00 15.44 H new ATOM 0 HB2 ALA A 20 -10.118 -8.368 2.725 1.00 15.44 H new ATOM 0 HB3 ALA A 20 -11.693 -8.082 1.947 1.00 15.44 H new ATOM 243 N SER A 21 -11.211 -7.118 -1.321 1.00 54.24 N ATOM 244 CA SER A 21 -11.963 -7.254 -2.563 1.00 71.25 C ATOM 245 C SER A 21 -11.022 -7.394 -3.756 1.00 5.22 C ATOM 246 O SER A 21 -11.191 -8.279 -4.596 1.00 14.52 O ATOM 247 CB SER A 21 -12.882 -6.047 -2.763 1.00 60.44 C ATOM 248 OG SER A 21 -13.546 -5.707 -1.559 1.00 33.22 O ATOM 0 H SER A 21 -11.058 -6.154 -1.024 1.00 54.24 H new ATOM 0 HA SER A 21 -12.570 -8.156 -2.494 1.00 71.25 H new ATOM 0 HB2 SER A 21 -12.298 -5.196 -3.113 1.00 60.44 H new ATOM 0 HB3 SER A 21 -13.617 -6.270 -3.537 1.00 60.44 H new ATOM 0 HG SER A 21 -13.008 -6.001 -0.794 1.00 33.22 H new ATOM 254 N LEU A 22 -10.028 -6.514 -3.823 1.00 72.40 N ATOM 255 CA LEU A 22 -9.058 -6.538 -4.912 1.00 41.11 C ATOM 256 C LEU A 22 -7.640 -6.698 -4.374 1.00 65.43 C ATOM 257 O LEU A 22 -6.879 -7.547 -4.841 1.00 74.21 O ATOM 258 CB LEU A 22 -9.160 -5.256 -5.740 1.00 4.41 C ATOM 259 CG LEU A 22 -10.571 -4.711 -5.963 1.00 1.23 C ATOM 260 CD1 LEU A 22 -10.556 -3.596 -6.997 1.00 65.11 C ATOM 261 CD2 LEU A 22 -11.512 -5.827 -6.392 1.00 42.25 C ATOM 0 H LEU A 22 -9.873 -5.776 -3.136 1.00 72.40 H new ATOM 0 HA LEU A 22 -9.284 -7.393 -5.549 1.00 41.11 H new ATOM 0 HB2 LEU A 22 -8.567 -4.483 -5.251 1.00 4.41 H new ATOM 0 HB3 LEU A 22 -8.705 -5.439 -6.713 1.00 4.41 H new ATOM 0 HG LEU A 22 -10.934 -4.299 -5.021 1.00 1.23 H new ATOM 0 HD11 LEU A 22 -11.569 -3.221 -7.142 1.00 65.11 H new ATOM 0 HD12 LEU A 22 -9.915 -2.786 -6.649 1.00 65.11 H new ATOM 0 HD13 LEU A 22 -10.173 -3.981 -7.942 1.00 65.11 H new ATOM 0 HD21 LEU A 22 -12.512 -5.421 -6.546 1.00 42.25 H new ATOM 0 HD22 LEU A 22 -11.153 -6.269 -7.321 1.00 42.25 H new ATOM 0 HD23 LEU A 22 -11.547 -6.592 -5.616 1.00 42.25 H new ATOM 273 N CYS A 23 -7.290 -5.879 -3.388 1.00 41.14 N ATOM 274 CA CYS A 23 -5.964 -5.930 -2.785 1.00 21.12 C ATOM 275 C CYS A 23 -5.352 -7.320 -2.932 1.00 73.44 C ATOM 276 O CYS A 23 -5.923 -8.325 -2.507 1.00 61.22 O ATOM 277 CB CYS A 23 -6.039 -5.548 -1.305 1.00 71.51 C ATOM 278 SG CYS A 23 -6.719 -3.886 -1.000 1.00 23.13 S ATOM 0 H CYS A 23 -7.907 -5.171 -2.989 1.00 41.14 H new ATOM 0 HA CYS A 23 -5.328 -5.215 -3.307 1.00 21.12 H new ATOM 0 HB2 CYS A 23 -6.653 -6.282 -0.782 1.00 71.51 H new ATOM 0 HB3 CYS A 23 -5.039 -5.604 -0.875 1.00 71.51 H new ATOM 283 N PRO A 24 -4.163 -7.381 -3.549 1.00 61.13 N ATOM 284 CA PRO A 24 -3.447 -8.642 -3.767 1.00 12.24 C ATOM 285 C PRO A 24 -3.379 -9.495 -2.505 1.00 12.15 C ATOM 286 O PRO A 24 -3.098 -8.988 -1.418 1.00 12.43 O ATOM 287 CB PRO A 24 -2.046 -8.187 -4.181 1.00 24.20 C ATOM 288 CG PRO A 24 -2.246 -6.835 -4.774 1.00 24.23 C ATOM 289 CD PRO A 24 -3.425 -6.223 -4.082 1.00 23.44 C ATOM 0 HA PRO A 24 -3.942 -9.270 -4.508 1.00 12.24 H new ATOM 0 HB2 PRO A 24 -1.373 -8.148 -3.324 1.00 24.20 H new ATOM 0 HB3 PRO A 24 -1.604 -8.874 -4.902 1.00 24.20 H new ATOM 0 HG2 PRO A 24 -1.357 -6.219 -4.638 1.00 24.23 H new ATOM 0 HG3 PRO A 24 -2.423 -6.907 -5.847 1.00 24.23 H new ATOM 0 HD2 PRO A 24 -3.114 -5.546 -3.286 1.00 23.44 H new ATOM 0 HD3 PRO A 24 -4.037 -5.643 -4.773 1.00 23.44 H new HETATM 297 N DBB A 25 -3.636 -10.783 -2.656 1.00 30.42 N HETATM 298 CA DBB A 25 -3.613 -11.708 -1.534 1.00 54.44 C HETATM 299 C DBB A 25 -5.001 -11.872 -0.944 1.00 34.23 C HETATM 300 O DBB A 25 -5.193 -12.648 -0.001 1.00 41.12 O HETATM 301 CB DBB A 25 -3.070 -13.085 -1.967 1.00 62.33 C HETATM 302 CG DBB A 25 -1.544 -13.016 -2.016 1.00 64.44 C HETATM 0 HG3 DBB A 25 -1.237 -12.255 -2.733 1.00 64.44 H new HETATM 0 HG2 DBB A 25 -1.159 -12.760 -1.029 1.00 64.44 H new HETATM 0 HG1 DBB A 25 -1.146 -13.984 -2.321 1.00 64.44 H new HETATM 0 HB2 DBB A 25 -3.468 -13.358 -2.945 1.00 62.33 H new HETATM 0 HA DBB A 25 -2.951 -11.291 -0.775 1.00 54.44 H new HETATM 309 N DBU A 26 -5.962 -11.131 -1.483 1.00 34.03 N HETATM 310 CA DBU A 26 -7.224 -11.188 -0.969 1.00 24.12 C HETATM 311 CB DBU A 26 -7.711 -10.168 -0.246 1.00 11.25 C HETATM 312 CG DBU A 26 -6.848 -8.963 -0.012 1.00 42.42 C HETATM 313 C DBU A 26 -8.075 -12.421 -1.217 1.00 42.21 C HETATM 314 O DBU A 26 -9.086 -12.645 -0.551 1.00 23.00 O HETATM 0 HG3 DBU A 26 -5.941 -9.261 0.514 1.00 42.42 H new HETATM 0 HG2 DBU A 26 -6.581 -8.515 -0.969 1.00 42.42 H new HETATM 0 HG1 DBU A 26 -7.394 -8.236 0.589 1.00 42.42 H new HETATM 0 HB DBU A 26 -8.719 -10.214 0.166 1.00 11.25 H new ATOM 320 N LYS A 27 -7.675 -13.208 -2.210 1.00 24.12 N ATOM 321 CA LYS A 27 -8.415 -14.408 -2.581 1.00 40.04 C ATOM 322 C LYS A 27 -7.561 -15.657 -2.387 1.00 45.51 C ATOM 323 O LYS A 27 -8.001 -16.772 -2.666 1.00 61.20 O ATOM 324 CB LYS A 27 -8.879 -14.316 -4.037 1.00 3.21 C ATOM 325 CG LYS A 27 -7.737 -14.248 -5.036 1.00 4.11 C ATOM 326 CD LYS A 27 -7.272 -15.635 -5.447 1.00 11.01 C ATOM 327 CE LYS A 27 -6.695 -15.635 -6.854 1.00 71.33 C ATOM 328 NZ LYS A 27 -5.412 -14.883 -6.928 1.00 11.00 N ATOM 0 H LYS A 27 -6.842 -13.036 -2.773 1.00 24.12 H new ATOM 0 HA LYS A 27 -9.287 -14.482 -1.931 1.00 40.04 H new ATOM 0 HB2 LYS A 27 -9.501 -15.181 -4.267 1.00 3.21 H new ATOM 0 HB3 LYS A 27 -9.507 -13.433 -4.154 1.00 3.21 H new ATOM 0 HG2 LYS A 27 -8.057 -13.694 -5.919 1.00 4.11 H new ATOM 0 HG3 LYS A 27 -6.903 -13.698 -4.600 1.00 4.11 H new ATOM 0 HD2 LYS A 27 -6.519 -15.991 -4.744 1.00 11.01 H new ATOM 0 HD3 LYS A 27 -8.110 -16.331 -5.396 1.00 11.01 H new ATOM 0 HE2 LYS A 27 -6.533 -16.662 -7.180 1.00 71.33 H new ATOM 0 HE3 LYS A 27 -7.415 -15.192 -7.542 1.00 71.33 H new ATOM 0 HZ1 LYS A 27 -5.051 -14.907 -7.903 1.00 11.00 H new ATOM 0 HZ2 LYS A 27 -5.571 -13.896 -6.642 1.00 11.00 H new ATOM 0 HZ3 LYS A 27 -4.716 -15.320 -6.291 1.00 11.00 H new ATOM 342 N CYS A 28 -6.337 -15.462 -1.906 1.00 53.11 N ATOM 343 CA CYS A 28 -5.421 -16.572 -1.673 1.00 50.42 C ATOM 344 C CYS A 28 -5.651 -17.187 -0.296 1.00 32.21 C ATOM 345 O CYS A 28 -4.770 -17.152 0.564 1.00 10.32 O ATOM 346 CB CYS A 28 -3.971 -16.098 -1.796 1.00 74.15 C ATOM 347 SG CYS A 28 -3.632 -14.516 -0.960 1.00 14.14 S ATOM 0 H CYS A 28 -5.957 -14.545 -1.670 1.00 53.11 H new ATOM 0 HA CYS A 28 -5.613 -17.334 -2.429 1.00 50.42 H new ATOM 0 HB2 CYS A 28 -3.314 -16.863 -1.383 1.00 74.15 H new ATOM 0 HB3 CYS A 28 -3.721 -15.999 -2.852 1.00 74.15 H new HETATM 352 N DBB A 29 -6.833 -17.747 -0.097 1.00 41.22 N HETATM 353 CA DBB A 29 -7.187 -18.363 1.170 1.00 13.45 C HETATM 354 C DBB A 29 -7.923 -17.378 2.061 1.00 72.54 C HETATM 355 O DBB A 29 -8.641 -17.776 2.978 1.00 71.51 O HETATM 356 CB DBB A 29 -8.063 -19.613 0.949 1.00 35.41 C HETATM 357 CG DBB A 29 -7.764 -20.623 2.057 1.00 71.54 C HETATM 0 HG3 DBB A 29 -6.710 -20.899 2.023 1.00 71.54 H new HETATM 0 HG2 DBB A 29 -7.992 -20.178 3.026 1.00 71.54 H new HETATM 0 HG1 DBB A 29 -8.377 -21.513 1.913 1.00 71.54 H new HETATM 0 HB2 DBB A 29 -7.857 -20.051 -0.028 1.00 35.41 H new HETATM 0 HA DBB A 29 -6.261 -18.663 1.661 1.00 13.45 H new ATOM 364 N SER A 30 -7.729 -16.089 1.801 1.00 63.51 N ATOM 365 CA SER A 30 -8.359 -15.045 2.600 1.00 74.23 C ATOM 366 C SER A 30 -9.873 -15.232 2.641 1.00 70.14 C ATOM 367 O SER A 30 -10.497 -15.105 3.694 1.00 22.24 O ATOM 368 CB SER A 30 -8.020 -13.665 2.033 1.00 23.22 C ATOM 369 OG SER A 30 -7.259 -13.776 0.843 1.00 41.22 O ATOM 0 H SER A 30 -7.141 -15.743 1.043 1.00 63.51 H new ATOM 0 HA SER A 30 -7.973 -15.117 3.617 1.00 74.23 H new ATOM 0 HB2 SER A 30 -8.939 -13.116 1.831 1.00 23.22 H new ATOM 0 HB3 SER A 30 -7.462 -13.091 2.773 1.00 23.22 H new ATOM 0 HG SER A 30 -6.443 -13.239 0.925 1.00 41.22 H new ATOM 375 N ARG A 31 -10.457 -15.534 1.486 1.00 70.33 N ATOM 376 CA ARG A 31 -11.897 -15.738 1.388 1.00 14.41 C ATOM 377 C ARG A 31 -12.215 -17.019 0.624 1.00 61.54 C ATOM 378 O ARG A 31 -13.162 -17.734 0.954 1.00 1.20 O ATOM 379 CB ARG A 31 -12.557 -14.543 0.697 1.00 0.44 C ATOM 380 CG ARG A 31 -12.804 -14.757 -0.787 1.00 4.00 C ATOM 381 CD ARG A 31 -14.064 -15.571 -1.030 1.00 75.53 C ATOM 382 NE ARG A 31 -15.226 -14.721 -1.280 1.00 25.41 N ATOM 383 CZ ARG A 31 -16.474 -15.173 -1.310 1.00 33.34 C ATOM 384 NH1 ARG A 31 -16.722 -16.460 -1.106 1.00 14.32 N ATOM 385 NH2 ARG A 31 -17.478 -14.337 -1.543 1.00 32.51 N ATOM 0 H ARG A 31 -9.955 -15.643 0.605 1.00 70.33 H new ATOM 0 HA ARG A 31 -12.294 -15.830 2.399 1.00 14.41 H new ATOM 0 HB2 ARG A 31 -13.507 -14.330 1.188 1.00 0.44 H new ATOM 0 HB3 ARG A 31 -11.926 -13.664 0.828 1.00 0.44 H new ATOM 0 HG2 ARG A 31 -12.892 -13.792 -1.285 1.00 4.00 H new ATOM 0 HG3 ARG A 31 -11.949 -15.268 -1.229 1.00 4.00 H new ATOM 0 HD2 ARG A 31 -13.909 -16.233 -1.882 1.00 75.53 H new ATOM 0 HD3 ARG A 31 -14.258 -16.205 -0.165 1.00 75.53 H new ATOM 0 HE ARG A 31 -15.070 -13.726 -1.440 1.00 25.41 H new ATOM 0 HH11 ARG A 31 -15.953 -17.105 -0.925 1.00 14.32 H new ATOM 0 HH12 ARG A 31 -17.682 -16.804 -1.130 1.00 14.32 H new ATOM 0 HH21 ARG A 31 -17.291 -13.347 -1.699 1.00 32.51 H new ATOM 0 HH22 ARG A 31 -18.437 -14.685 -1.566 1.00 32.51 H new ATOM 399 N CYS A 32 -11.417 -17.305 -0.400 1.00 52.42 N ATOM 400 CA CYS A 32 -11.613 -18.499 -1.213 1.00 24.01 C ATOM 401 C CYS A 32 -13.096 -18.837 -1.336 1.00 3.41 C ATOM 402 O CYS A 32 -13.629 -19.626 -0.556 1.00 61.34 O ATOM 403 CB CYS A 32 -10.857 -19.683 -0.606 1.00 73.34 C ATOM 404 SG CYS A 32 -9.841 -19.253 0.843 1.00 65.23 S ATOM 0 H CYS A 32 -10.628 -16.725 -0.686 1.00 52.42 H new ATOM 0 HA CYS A 32 -11.221 -18.298 -2.210 1.00 24.01 H new ATOM 0 HB2 CYS A 32 -11.576 -20.450 -0.317 1.00 73.34 H new ATOM 0 HB3 CYS A 32 -10.214 -20.120 -1.370 1.00 73.34 H new TER 409 CYS A 32