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+ -171:sc= -0.0145 (180deg=-0.145) USER MOD Single : A 30 SER OG : rot -94:sc= 1.14 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -19.444 1.551 22.651 1.00 12.11 C HETATM 2 C3 2KT A 1 -18.205 1.195 22.668 1.00 71.42 C HETATM 3 C2 2KT A 1 -17.864 0.447 21.696 1.00 14.01 C HETATM 4 O3 2KT A 1 -17.968 -0.780 21.762 1.00 35.32 O HETATM 5 C1 2KT A 1 -17.380 0.990 20.571 1.00 73.30 C HETATM 6 O1 2KT A 1 -18.119 1.014 19.580 1.00 5.45 O HETATM 0 H43 2KT A 1 -19.651 2.103 21.735 1.00 12.11 H new HETATM 0 H42 2KT A 1 -20.078 0.665 22.692 1.00 12.11 H new HETATM 0 H41 2KT A 1 -19.652 2.186 23.512 1.00 12.11 H new HETATM 0 H32 2KT A 1 -17.581 2.089 22.660 1.00 71.42 H new HETATM 0 H31 2KT A 1 -18.001 0.673 23.603 1.00 71.42 H new HETATM 12 N DBU A 2 -16.143 1.471 20.568 1.00 2.21 N HETATM 13 CA DBU A 2 -15.651 2.054 19.438 1.00 24.14 C HETATM 14 CB DBU A 2 -15.035 1.314 18.503 1.00 74.41 C HETATM 15 CG DBU A 2 -14.899 -0.165 18.718 1.00 21.41 C HETATM 16 C DBU A 2 -15.799 3.553 19.247 1.00 32.02 C HETATM 17 O DBU A 2 -16.466 4.031 18.329 1.00 1.33 O HETATM 0 HG3 DBU A 2 -14.331 -0.349 19.630 1.00 21.41 H new HETATM 0 HG2 DBU A 2 -15.889 -0.612 18.811 1.00 21.41 H new HETATM 0 HG1 DBU A 2 -14.378 -0.610 17.870 1.00 21.41 H new HETATM 0 HB DBU A 2 -14.639 1.780 17.601 1.00 74.41 H new ATOM 23 N PRO A 3 -15.186 4.320 20.161 1.00 51.44 N ATOM 24 CA PRO A 3 -15.258 5.784 20.141 1.00 11.43 C ATOM 25 C PRO A 3 -14.486 6.387 18.973 1.00 40.52 C ATOM 26 O PRO A 3 -13.587 7.205 19.167 1.00 40.12 O ATOM 27 CB PRO A 3 -14.617 6.189 21.471 1.00 32.43 C ATOM 28 CG PRO A 3 -13.710 5.058 21.814 1.00 72.41 C ATOM 29 CD PRO A 3 -14.375 3.818 21.282 1.00 2.01 C ATOM 0 HA PRO A 3 -16.281 6.140 20.019 1.00 11.43 H new ATOM 0 HB2 PRO A 3 -14.065 7.124 21.376 1.00 32.43 H new ATOM 0 HB3 PRO A 3 -15.371 6.341 22.244 1.00 32.43 H new ATOM 0 HG2 PRO A 3 -12.726 5.197 21.365 1.00 72.41 H new ATOM 0 HG3 PRO A 3 -13.562 4.990 22.892 1.00 72.41 H new ATOM 0 HD2 PRO A 3 -13.644 3.081 20.950 1.00 2.01 H new ATOM 0 HD3 PRO A 3 -14.992 3.336 22.040 1.00 2.01 H new ATOM 37 N ALA A 4 -14.843 5.979 17.760 1.00 71.13 N ATOM 38 CA ALA A 4 -14.185 6.481 16.560 1.00 51.20 C ATOM 39 C ALA A 4 -14.811 7.793 16.099 1.00 72.12 C ATOM 40 O ALA A 4 -15.402 7.860 15.016 1.00 54.41 O ATOM 41 CB ALA A 4 -14.250 5.444 15.449 1.00 60.31 C ATOM 0 H ALA A 4 -15.585 5.302 17.582 1.00 71.13 H new ATOM 0 HA ALA A 4 -13.140 6.673 16.802 1.00 51.20 H new ATOM 0 HB1 ALA A 4 -13.755 5.833 14.559 1.00 60.31 H new ATOM 0 HB2 ALA A 4 -13.750 4.531 15.773 1.00 60.31 H new ATOM 0 HB3 ALA A 4 -15.292 5.224 15.217 1.00 60.31 H new HETATM 47 N DBU A 5 -14.680 8.827 16.921 1.00 24.14 N HETATM 48 CA DBU A 5 -15.242 10.024 16.592 1.00 42.21 C HETATM 49 CB DBU A 5 -15.677 10.859 17.549 1.00 32.50 C HETATM 50 CG DBU A 5 -15.534 10.455 18.987 1.00 35.33 C HETATM 51 C DBU A 5 -15.377 10.407 15.129 1.00 71.34 C HETATM 52 O DBU A 5 -14.467 10.997 14.538 1.00 4.41 O HETATM 0 HG3 DBU A 5 -16.084 9.530 19.161 1.00 35.33 H new HETATM 0 HG2 DBU A 5 -14.480 10.300 19.218 1.00 35.33 H new HETATM 0 HG1 DBU A 5 -15.934 11.241 19.627 1.00 35.33 H new HETATM 0 HB DBU A 5 -16.127 11.816 17.285 1.00 32.50 H new HETATM 0 H DBU A 5 -14.587 8.559 17.901 1.00 24.14 H new HETATM 58 N DBU A 6 -16.508 10.038 14.538 1.00 22.51 N HETATM 59 CA DBU A 6 -16.684 10.284 13.209 1.00 64.50 C HETATM 60 CB DBU A 6 -17.246 11.431 12.797 1.00 23.13 C HETATM 61 CG DBU A 6 -17.676 12.440 13.822 1.00 70.43 C HETATM 62 C DBU A 6 -16.242 9.244 12.194 1.00 51.34 C HETATM 63 O DBU A 6 -15.456 9.524 11.287 1.00 54.34 O HETATM 0 HG3 DBU A 6 -18.419 11.994 14.482 1.00 70.43 H new HETATM 0 HG2 DBU A 6 -16.812 12.754 14.408 1.00 70.43 H new HETATM 0 HG1 DBU A 6 -18.109 13.306 13.321 1.00 70.43 H new HETATM 0 HB DBU A 6 -17.388 11.627 11.734 1.00 23.13 H new HETATM 69 N DAL A 7 -16.728 8.027 12.369 1.00 12.11 N HETATM 70 CA DAL A 7 -16.357 6.926 11.495 1.00 32.15 C HETATM 71 CB DAL A 7 -17.282 6.888 10.283 1.00 43.03 C HETATM 72 C DAL A 7 -16.420 5.589 12.234 1.00 45.53 C HETATM 73 O DAL A 7 -15.382 4.965 12.477 1.00 31.23 O HETATM 0 HB3 DAL A 7 -18.311 6.751 10.615 1.00 43.03 H new HETATM 0 HB2 DAL A 7 -17.200 7.826 9.733 1.00 43.03 H new HETATM 0 HA DAL A 7 -15.331 7.088 11.166 1.00 32.15 H new HETATM 78 N DHA A 8 -17.635 5.172 12.583 1.00 45.54 N HETATM 79 CA DHA A 8 -17.815 3.989 13.251 1.00 44.20 C HETATM 80 CB DHA A 8 -17.952 3.987 14.582 1.00 32.51 C HETATM 81 C DHA A 8 -17.820 2.770 12.539 1.00 24.51 C HETATM 82 O DHA A 8 -16.985 2.534 11.665 1.00 53.40 O HETATM 0 HB2 DHA A 8 -18.095 3.046 15.114 1.00 32.51 H new HETATM 0 HB1 DHA A 8 -17.920 4.926 15.135 1.00 32.51 H new ATOM 86 N TRP A 9 -18.829 1.951 12.815 1.00 43.52 N ATOM 87 CA TRP A 9 -19.019 0.701 12.089 1.00 65.40 C ATOM 88 C TRP A 9 -19.086 0.948 10.586 1.00 14.21 C ATOM 89 O TRP A 9 -18.436 0.256 9.802 1.00 2.21 O ATOM 90 CB TRP A 9 -20.294 0.002 12.561 1.00 34.43 C ATOM 91 CG TRP A 9 -20.067 -0.939 13.705 1.00 33.55 C ATOM 92 CD1 TRP A 9 -20.335 -0.706 15.024 1.00 33.11 C ATOM 93 CD2 TRP A 9 -19.524 -2.262 13.632 1.00 22.04 C ATOM 94 NE1 TRP A 9 -19.991 -1.804 15.775 1.00 32.12 N ATOM 95 CE2 TRP A 9 -19.492 -2.772 14.945 1.00 61.40 C ATOM 96 CE3 TRP A 9 -19.063 -3.066 12.586 1.00 12.50 C ATOM 97 CZ2 TRP A 9 -19.016 -4.048 15.236 1.00 73.22 C ATOM 98 CZ3 TRP A 9 -18.591 -4.331 12.876 1.00 32.44 C ATOM 99 CH2 TRP A 9 -18.571 -4.813 14.192 1.00 33.21 C ATOM 0 H TRP A 9 -19.528 2.130 13.536 1.00 43.52 H new ATOM 0 HA TRP A 9 -18.163 0.058 12.294 1.00 65.40 H new ATOM 0 HB2 TRP A 9 -21.024 0.755 12.859 1.00 34.43 H new ATOM 0 HB3 TRP A 9 -20.727 -0.550 11.727 1.00 34.43 H new ATOM 0 HD1 TRP A 9 -20.756 0.207 15.419 1.00 33.11 H new ATOM 0 HE1 TRP A 9 -20.091 -1.885 16.787 1.00 32.12 H new ATOM 0 HE3 TRP A 9 -19.076 -2.704 11.568 1.00 12.50 H new ATOM 0 HZ2 TRP A 9 -18.999 -4.421 16.250 1.00 73.22 H new ATOM 0 HZ3 TRP A 9 -18.231 -4.960 12.075 1.00 32.44 H new ATOM 0 HH2 TRP A 9 -18.197 -5.807 14.386 1.00 33.21 H new ATOM 110 N THR A 10 -19.878 1.940 10.189 1.00 62.11 N ATOM 111 CA THR A 10 -20.031 2.278 8.780 1.00 60.14 C ATOM 112 C THR A 10 -18.676 2.380 8.088 1.00 12.43 C ATOM 113 O THR A 10 -18.397 1.651 7.136 1.00 2.31 O ATOM 114 CB THR A 10 -20.788 3.607 8.600 1.00 51.23 C ATOM 115 OG1 THR A 10 -22.041 3.555 9.292 1.00 44.20 O ATOM 116 CG2 THR A 10 -21.029 3.898 7.126 1.00 31.31 C ATOM 0 H THR A 10 -20.423 2.523 10.824 1.00 62.11 H new ATOM 0 HA THR A 10 -20.609 1.474 8.324 1.00 60.14 H new ATOM 0 HB THR A 10 -20.176 4.407 9.017 1.00 51.23 H new ATOM 0 HG1 THR A 10 -22.515 4.404 9.174 1.00 44.20 H new ATOM 0 HG21 THR A 10 -21.565 4.842 7.024 1.00 31.31 H new ATOM 0 HG22 THR A 10 -20.073 3.966 6.608 1.00 31.31 H new ATOM 0 HG23 THR A 10 -21.622 3.095 6.689 1.00 31.31 H new ATOM 124 N CYS A 11 -17.837 3.289 8.573 1.00 1.24 N ATOM 125 CA CYS A 11 -16.510 3.487 8.003 1.00 51.44 C ATOM 126 C CYS A 11 -15.730 2.176 7.971 1.00 53.13 C ATOM 127 O CYS A 11 -14.982 1.910 7.029 1.00 33.14 O ATOM 128 CB CYS A 11 -15.737 4.534 8.808 1.00 61.15 C ATOM 129 SG CYS A 11 -16.507 6.185 8.814 1.00 62.11 S ATOM 0 H CYS A 11 -18.053 3.901 9.360 1.00 1.24 H new ATOM 0 HA CYS A 11 -16.631 3.842 6.980 1.00 51.44 H new ATOM 0 HB2 CYS A 11 -15.640 4.187 9.837 1.00 61.15 H new ATOM 0 HB3 CYS A 11 -14.729 4.617 8.403 1.00 61.15 H new ATOM 134 N ILE A 12 -15.911 1.362 9.005 1.00 60.53 N ATOM 135 CA ILE A 12 -15.226 0.078 9.094 1.00 1.13 C ATOM 136 C ILE A 12 -15.633 -0.844 7.950 1.00 53.42 C ATOM 137 O ILE A 12 -14.833 -1.121 7.050 1.00 11.11 O ATOM 138 CB ILE A 12 -15.519 -0.624 10.433 1.00 21.32 C ATOM 139 CG1 ILE A 12 -14.870 0.141 11.588 1.00 0.13 C ATOM 140 CG2 ILE A 12 -15.022 -2.062 10.397 1.00 4.43 C ATOM 141 CD1 ILE A 12 -15.080 -0.509 12.938 1.00 74.12 C ATOM 0 H ILE A 12 -16.526 1.568 9.792 1.00 60.53 H new ATOM 0 HA ILE A 12 -14.158 0.285 9.027 1.00 1.13 H new ATOM 0 HB ILE A 12 -16.597 -0.637 10.591 1.00 21.32 H new ATOM 0 HG12 ILE A 12 -13.800 0.229 11.399 1.00 0.13 H new ATOM 0 HG13 ILE A 12 -15.273 1.153 11.615 1.00 0.13 H new ATOM 0 HG21 ILE A 12 -15.236 -2.545 11.350 1.00 4.43 H new ATOM 0 HG22 ILE A 12 -15.527 -2.601 9.595 1.00 4.43 H new ATOM 0 HG23 ILE A 12 -13.947 -2.071 10.219 1.00 4.43 H new ATOM 0 HD11 ILE A 12 -14.593 0.088 13.709 1.00 74.12 H new ATOM 0 HD12 ILE A 12 -16.147 -0.573 13.149 1.00 74.12 H new ATOM 0 HD13 ILE A 12 -14.651 -1.511 12.930 1.00 74.12 H new HETATM 153 N DBU A 13 -16.875 -1.312 7.988 1.00 14.53 N HETATM 154 CA DBU A 13 -17.303 -2.166 7.016 1.00 44.22 C HETATM 155 CB DBU A 13 -17.889 -3.329 7.340 1.00 0.24 C HETATM 156 CG DBU A 13 -18.069 -3.674 8.790 1.00 61.12 C HETATM 157 C DBU A 13 -17.105 -1.793 5.557 1.00 73.40 C HETATM 158 O DBU A 13 -16.787 -2.638 4.720 1.00 3.51 O HETATM 0 HG3 DBU A 13 -17.095 -3.714 9.278 1.00 61.12 H new HETATM 0 HG2 DBU A 13 -18.685 -2.914 9.271 1.00 61.12 H new HETATM 0 HG1 DBU A 13 -18.557 -4.645 8.875 1.00 61.12 H new HETATM 0 HB DBU A 13 -18.229 -4.013 6.562 1.00 0.24 H new HETATM 0 H DBU A 13 -16.999 -1.555 8.971 1.00 14.53 H new ATOM 164 N ALA A 14 -17.330 -0.520 5.251 1.00 41.21 N ATOM 165 CA ALA A 14 -17.210 -0.030 3.883 1.00 30.32 C ATOM 166 C ALA A 14 -15.770 -0.126 3.390 1.00 11.52 C ATOM 167 O ALA A 14 -15.516 -0.547 2.263 1.00 73.32 O ATOM 168 CB ALA A 14 -17.708 1.404 3.791 1.00 42.54 C ATOM 0 H ALA A 14 -17.596 0.191 5.932 1.00 41.21 H new ATOM 0 HA ALA A 14 -17.828 -0.659 3.242 1.00 30.32 H new ATOM 0 HB1 ALA A 14 -17.613 1.757 2.764 1.00 42.54 H new ATOM 0 HB2 ALA A 14 -18.754 1.446 4.093 1.00 42.54 H new ATOM 0 HB3 ALA A 14 -17.114 2.038 4.449 1.00 42.54 H new ATOM 174 N GLY A 15 -14.830 0.270 4.243 1.00 1.40 N ATOM 175 CA GLY A 15 -13.427 0.222 3.875 1.00 1.41 C ATOM 176 C GLY A 15 -12.896 -1.195 3.799 1.00 24.21 C ATOM 177 O GLY A 15 -12.233 -1.567 2.830 1.00 11.32 O ATOM 0 H GLY A 15 -15.015 0.623 5.182 1.00 1.40 H new ATOM 0 HA2 GLY A 15 -13.291 0.710 2.910 1.00 1.41 H new ATOM 0 HA3 GLY A 15 -12.844 0.787 4.603 1.00 1.41 H new ATOM 181 N VAL A 16 -13.185 -1.990 4.825 1.00 42.22 N ATOM 182 CA VAL A 16 -12.731 -3.375 4.871 1.00 51.43 C ATOM 183 C VAL A 16 -13.067 -4.106 3.576 1.00 33.32 C ATOM 184 O VAL A 16 -12.221 -4.809 3.013 1.00 54.23 O ATOM 185 CB VAL A 16 -13.361 -4.133 6.054 1.00 1.45 C ATOM 186 CG1 VAL A 16 -13.066 -5.621 5.953 1.00 31.40 C ATOM 187 CG2 VAL A 16 -12.858 -3.570 7.375 1.00 3.12 C ATOM 0 H VAL A 16 -13.731 -1.698 5.635 1.00 42.22 H new ATOM 0 HA VAL A 16 -11.649 -3.350 5.001 1.00 51.43 H new ATOM 0 HB VAL A 16 -14.442 -3.998 6.015 1.00 1.45 H new ATOM 0 HG11 VAL A 16 -13.519 -6.140 6.798 1.00 31.40 H new ATOM 0 HG12 VAL A 16 -13.479 -6.012 5.023 1.00 31.40 H new ATOM 0 HG13 VAL A 16 -11.988 -5.780 5.966 1.00 31.40 H new ATOM 0 HG21 VAL A 16 -13.313 -4.117 8.201 1.00 3.12 H new ATOM 0 HG22 VAL A 16 -11.774 -3.673 7.425 1.00 3.12 H new ATOM 0 HG23 VAL A 16 -13.126 -2.516 7.447 1.00 3.12 H new HETATM 197 N DBU A 17 -14.300 -3.938 3.112 1.00 62.15 N HETATM 198 CA DBU A 17 -14.684 -4.586 1.976 1.00 74.15 C HETATM 199 CB DBU A 17 -15.792 -5.344 1.966 1.00 52.14 C HETATM 200 CG DBU A 17 -16.602 -5.466 3.223 1.00 33.20 C HETATM 201 C DBU A 17 -13.845 -4.448 0.718 1.00 43.11 C HETATM 202 O DBU A 17 -13.684 -5.396 -0.051 1.00 14.00 O HETATM 0 HG3 DBU A 17 -15.985 -5.895 4.013 1.00 33.20 H new HETATM 0 HG2 DBU A 17 -16.949 -4.479 3.529 1.00 33.20 H new HETATM 0 HG1 DBU A 17 -17.460 -6.113 3.041 1.00 33.20 H new HETATM 0 HB DBU A 17 -16.099 -5.863 1.058 1.00 52.14 H new HETATM 0 H DBU A 17 -14.856 -4.027 3.963 1.00 62.15 H new ATOM 208 N VAL A 18 -13.332 -3.242 0.495 1.00 14.33 N ATOM 209 CA VAL A 18 -12.534 -2.957 -0.691 1.00 61.30 C ATOM 210 C VAL A 18 -11.164 -3.620 -0.603 1.00 3.30 C ATOM 211 O VAL A 18 -10.680 -4.210 -1.570 1.00 64.21 O ATOM 212 CB VAL A 18 -12.347 -1.442 -0.892 1.00 12.42 C ATOM 213 CG1 VAL A 18 -11.241 -1.169 -1.899 1.00 41.53 C ATOM 214 CG2 VAL A 18 -13.653 -0.798 -1.334 1.00 21.41 C ATOM 0 H VAL A 18 -13.455 -2.446 1.121 1.00 14.33 H new ATOM 0 HA VAL A 18 -13.078 -3.364 -1.544 1.00 61.30 H new ATOM 0 HB VAL A 18 -12.055 -1.000 0.061 1.00 12.42 H new ATOM 0 HG11 VAL A 18 -11.124 -0.093 -2.028 1.00 41.53 H new ATOM 0 HG12 VAL A 18 -10.306 -1.595 -1.537 1.00 41.53 H new ATOM 0 HG13 VAL A 18 -11.500 -1.623 -2.856 1.00 41.53 H new ATOM 0 HG21 VAL A 18 -13.502 0.273 -1.471 1.00 21.41 H new ATOM 0 HG22 VAL A 18 -13.978 -1.242 -2.275 1.00 21.41 H new ATOM 0 HG23 VAL A 18 -14.416 -0.962 -0.573 1.00 21.41 H new HETATM 224 N DAL A 19 -10.541 -3.520 0.560 1.00 73.44 N HETATM 225 CA DAL A 19 -9.227 -4.104 0.772 1.00 42.22 C HETATM 226 CB DAL A 19 -8.209 -3.447 -0.156 1.00 21.34 C HETATM 227 C DAL A 19 -9.246 -5.613 0.531 1.00 53.41 C HETATM 228 O DAL A 19 -8.446 -6.143 -0.239 1.00 50.21 O HETATM 0 HB3 DAL A 19 -8.508 -3.603 -1.193 1.00 21.34 H new HETATM 0 HB2 DAL A 19 -8.164 -2.378 0.052 1.00 21.34 H new HETATM 0 HA DAL A 19 -8.943 -3.927 1.809 1.00 42.22 H new ATOM 233 N ALA A 20 -10.167 -6.297 1.202 1.00 72.15 N ATOM 234 CA ALA A 20 -10.294 -7.743 1.066 1.00 43.10 C ATOM 235 C ALA A 20 -10.693 -8.128 -0.354 1.00 62.34 C ATOM 236 O ALA A 20 -10.813 -9.310 -0.677 1.00 23.24 O ATOM 237 CB ALA A 20 -11.308 -8.280 2.065 1.00 3.12 C ATOM 0 H ALA A 20 -10.836 -5.873 1.845 1.00 72.15 H new ATOM 0 HA ALA A 20 -9.322 -8.189 1.276 1.00 43.10 H new ATOM 0 HB1 ALA A 20 -11.393 -9.361 1.952 1.00 3.12 H new ATOM 0 HB2 ALA A 20 -10.980 -8.045 3.078 1.00 3.12 H new ATOM 0 HB3 ALA A 20 -12.279 -7.819 1.882 1.00 3.12 H new ATOM 243 N SER A 21 -10.898 -7.123 -1.200 1.00 22.31 N ATOM 244 CA SER A 21 -11.288 -7.357 -2.585 1.00 71.43 C ATOM 245 C SER A 21 -10.062 -7.588 -3.463 1.00 50.15 C ATOM 246 O SER A 21 -10.023 -8.525 -4.261 1.00 64.54 O ATOM 247 CB SER A 21 -12.095 -6.171 -3.117 1.00 60.53 C ATOM 248 OG SER A 21 -13.350 -6.594 -3.623 1.00 3.15 O ATOM 0 H SER A 21 -10.800 -6.139 -0.950 1.00 22.31 H new ATOM 0 HA SER A 21 -11.909 -8.252 -2.616 1.00 71.43 H new ATOM 0 HB2 SER A 21 -12.247 -5.444 -2.320 1.00 60.53 H new ATOM 0 HB3 SER A 21 -11.533 -5.668 -3.904 1.00 60.53 H new ATOM 0 HG SER A 21 -13.847 -5.818 -3.955 1.00 3.15 H new ATOM 254 N LEU A 22 -9.063 -6.726 -3.311 1.00 23.10 N ATOM 255 CA LEU A 22 -7.834 -6.834 -4.089 1.00 63.15 C ATOM 256 C LEU A 22 -6.621 -6.982 -3.176 1.00 34.04 C ATOM 257 O LEU A 22 -5.785 -7.864 -3.373 1.00 72.13 O ATOM 258 CB LEU A 22 -7.664 -5.606 -4.985 1.00 55.23 C ATOM 259 CG LEU A 22 -8.946 -5.043 -5.602 1.00 23.03 C ATOM 260 CD1 LEU A 22 -8.627 -3.872 -6.518 1.00 14.42 C ATOM 261 CD2 LEU A 22 -9.694 -6.129 -6.362 1.00 5.24 C ATOM 0 H LEU A 22 -9.080 -5.944 -2.656 1.00 23.10 H new ATOM 0 HA LEU A 22 -7.907 -7.725 -4.713 1.00 63.15 H new ATOM 0 HB2 LEU A 22 -7.189 -4.818 -4.401 1.00 55.23 H new ATOM 0 HB3 LEU A 22 -6.978 -5.862 -5.792 1.00 55.23 H new ATOM 0 HG LEU A 22 -9.587 -4.684 -4.797 1.00 23.03 H new ATOM 0 HD11 LEU A 22 -9.551 -3.484 -6.948 1.00 14.42 H new ATOM 0 HD12 LEU A 22 -8.135 -3.086 -5.945 1.00 14.42 H new ATOM 0 HD13 LEU A 22 -7.966 -4.205 -7.318 1.00 14.42 H new ATOM 0 HD21 LEU A 22 -10.603 -5.710 -6.794 1.00 5.24 H new ATOM 0 HD22 LEU A 22 -9.060 -6.518 -7.158 1.00 5.24 H new ATOM 0 HD23 LEU A 22 -9.956 -6.937 -5.679 1.00 5.24 H new ATOM 273 N CYS A 23 -6.533 -6.114 -2.173 1.00 74.31 N ATOM 274 CA CYS A 23 -5.425 -6.148 -1.227 1.00 20.44 C ATOM 275 C CYS A 23 -4.850 -7.557 -1.113 1.00 62.31 C ATOM 276 O CYS A 23 -5.555 -8.520 -0.808 1.00 45.34 O ATOM 277 CB CYS A 23 -5.886 -5.662 0.149 1.00 51.44 C ATOM 278 SG CYS A 23 -6.561 -3.969 0.151 1.00 62.45 S ATOM 0 H CYS A 23 -7.217 -5.378 -1.995 1.00 74.31 H new ATOM 0 HA CYS A 23 -4.644 -5.484 -1.597 1.00 20.44 H new ATOM 0 HB2 CYS A 23 -6.646 -6.345 0.528 1.00 51.44 H new ATOM 0 HB3 CYS A 23 -5.044 -5.707 0.839 1.00 51.44 H new ATOM 283 N PRO A 24 -3.538 -7.683 -1.364 1.00 11.34 N ATOM 284 CA PRO A 24 -2.839 -8.969 -1.295 1.00 65.11 C ATOM 285 C PRO A 24 -3.160 -9.737 -0.017 1.00 54.34 C ATOM 286 O PRO A 24 -3.155 -9.168 1.075 1.00 33.03 O ATOM 287 CB PRO A 24 -1.361 -8.571 -1.322 1.00 22.11 C ATOM 288 CG PRO A 24 -1.335 -7.258 -2.026 1.00 23.24 C ATOM 289 CD PRO A 24 -2.637 -6.578 -1.732 1.00 63.25 C ATOM 0 HA PRO A 24 -3.131 -9.635 -2.107 1.00 65.11 H new ATOM 0 HB2 PRO A 24 -0.955 -8.488 -0.314 1.00 22.11 H new ATOM 0 HB3 PRO A 24 -0.761 -9.314 -1.847 1.00 22.11 H new ATOM 0 HG2 PRO A 24 -0.497 -6.652 -1.681 1.00 23.24 H new ATOM 0 HG3 PRO A 24 -1.207 -7.398 -3.099 1.00 23.24 H new ATOM 0 HD2 PRO A 24 -2.537 -5.857 -0.921 1.00 63.25 H new ATOM 0 HD3 PRO A 24 -3.008 -6.032 -2.600 1.00 63.25 H new HETATM 297 N DBB A 25 -3.438 -11.022 -0.162 1.00 5.30 N HETATM 298 CA DBB A 25 -3.769 -11.868 0.972 1.00 60.00 C HETATM 299 C DBB A 25 -5.272 -11.941 1.169 1.00 43.10 C HETATM 300 O DBB A 25 -5.751 -12.620 2.083 1.00 13.22 O HETATM 301 CB DBB A 25 -3.204 -13.291 0.781 1.00 63.01 C HETATM 302 CG DBB A 25 -1.802 -13.347 1.388 1.00 40.01 C HETATM 0 HG3 DBB A 25 -1.159 -12.623 0.887 1.00 40.01 H new HETATM 0 HG2 DBB A 25 -1.856 -13.110 2.451 1.00 40.01 H new HETATM 0 HG1 DBB A 25 -1.390 -14.348 1.260 1.00 40.01 H new HETATM 0 HB2 DBB A 25 -3.167 -13.544 -0.279 1.00 63.01 H new HETATM 0 HA DBB A 25 -3.315 -11.424 1.858 1.00 60.00 H new HETATM 309 N DBU A 26 -6.011 -11.229 0.326 1.00 32.15 N HETATM 310 CA DBU A 26 -7.366 -11.205 0.476 1.00 61.42 C HETATM 311 CB DBU A 26 -7.974 -10.133 1.006 1.00 1.52 C HETATM 312 CG DBU A 26 -7.140 -8.959 1.431 1.00 55.12 C HETATM 313 C DBU A 26 -8.185 -12.408 0.041 1.00 51.41 C HETATM 314 O DBU A 26 -9.264 -12.672 0.571 1.00 33.12 O HETATM 0 HG3 DBU A 26 -6.429 -9.275 2.195 1.00 55.12 H new HETATM 0 HG2 DBU A 26 -6.598 -8.567 0.570 1.00 55.12 H new HETATM 0 HG1 DBU A 26 -7.787 -8.181 1.837 1.00 55.12 H new HETATM 0 HB DBU A 26 -9.057 -10.115 1.126 1.00 1.52 H new ATOM 320 N LYS A 27 -7.677 -13.121 -0.958 1.00 71.41 N ATOM 321 CA LYS A 27 -8.372 -14.283 -1.500 1.00 53.43 C ATOM 322 C LYS A 27 -7.660 -15.574 -1.110 1.00 75.13 C ATOM 323 O LYS A 27 -8.052 -16.663 -1.533 1.00 3.43 O ATOM 324 CB LYS A 27 -8.467 -14.180 -3.024 1.00 73.33 C ATOM 325 CG LYS A 27 -7.205 -14.622 -3.743 1.00 64.44 C ATOM 326 CD LYS A 27 -5.964 -14.003 -3.123 1.00 25.12 C ATOM 327 CE LYS A 27 -4.714 -14.335 -3.924 1.00 74.35 C ATOM 328 NZ LYS A 27 -4.511 -15.805 -4.051 1.00 74.13 N ATOM 0 H LYS A 27 -6.786 -12.915 -1.409 1.00 71.41 H new ATOM 0 HA LYS A 27 -9.377 -14.303 -1.080 1.00 53.43 H new ATOM 0 HB2 LYS A 27 -9.304 -14.787 -3.369 1.00 73.33 H new ATOM 0 HB3 LYS A 27 -8.688 -13.148 -3.297 1.00 73.33 H new ATOM 0 HG2 LYS A 27 -7.127 -15.709 -3.708 1.00 64.44 H new ATOM 0 HG3 LYS A 27 -7.267 -14.341 -4.794 1.00 64.44 H new ATOM 0 HD2 LYS A 27 -6.085 -12.921 -3.068 1.00 25.12 H new ATOM 0 HD3 LYS A 27 -5.849 -14.364 -2.101 1.00 25.12 H new ATOM 0 HE2 LYS A 27 -4.791 -13.892 -4.917 1.00 74.35 H new ATOM 0 HE3 LYS A 27 -3.844 -13.889 -3.442 1.00 74.35 H new ATOM 0 HZ1 LYS A 27 -3.577 -15.992 -4.468 1.00 74.13 H new ATOM 0 HZ2 LYS A 27 -4.565 -16.245 -3.110 1.00 74.13 H new ATOM 0 HZ3 LYS A 27 -5.250 -16.206 -4.664 1.00 74.13 H new ATOM 342 N CYS A 28 -6.614 -15.446 -0.301 1.00 33.50 N ATOM 343 CA CYS A 28 -5.848 -16.603 0.147 1.00 11.14 C ATOM 344 C CYS A 28 -6.484 -17.230 1.384 1.00 32.54 C ATOM 345 O CYS A 28 -5.872 -17.275 2.453 1.00 53.34 O ATOM 346 CB CYS A 28 -4.405 -16.198 0.453 1.00 42.55 C ATOM 347 SG CYS A 28 -4.253 -14.661 1.419 1.00 45.34 S ATOM 0 H CYS A 28 -6.277 -14.553 0.058 1.00 33.50 H new ATOM 0 HA CYS A 28 -5.849 -17.341 -0.655 1.00 11.14 H new ATOM 0 HB2 CYS A 28 -3.920 -17.007 0.999 1.00 42.55 H new ATOM 0 HB3 CYS A 28 -3.865 -16.079 -0.487 1.00 42.55 H new HETATM 352 N DBB A 29 -7.707 -17.711 1.232 1.00 42.14 N HETATM 353 CA DBB A 29 -8.432 -18.328 2.329 1.00 12.24 C HETATM 354 C DBB A 29 -9.323 -17.315 3.023 1.00 13.43 C HETATM 355 O DBB A 29 -10.258 -17.683 3.734 1.00 74.00 O HETATM 356 CB DBB A 29 -9.288 -19.510 1.829 1.00 63.34 C HETATM 357 CG DBB A 29 -9.383 -20.552 2.943 1.00 70.42 C HETATM 0 HG3 DBB A 29 -8.383 -20.902 3.200 1.00 70.42 H new HETATM 0 HG2 DBB A 29 -9.848 -20.104 3.821 1.00 70.42 H new HETATM 0 HG1 DBB A 29 -9.986 -21.394 2.603 1.00 70.42 H new HETATM 0 HB2 DBB A 29 -8.841 -19.950 0.937 1.00 63.34 H new HETATM 0 HA DBB A 29 -7.696 -18.702 3.041 1.00 12.24 H new ATOM 364 N SER A 30 -9.021 -16.035 2.832 1.00 45.41 N ATOM 365 CA SER A 30 -9.785 -14.965 3.463 1.00 31.54 C ATOM 366 C SER A 30 -11.230 -14.967 2.972 1.00 25.32 C ATOM 367 O SER A 30 -12.153 -14.660 3.726 1.00 53.13 O ATOM 368 CB SER A 30 -9.139 -13.609 3.176 1.00 24.01 C ATOM 369 OG SER A 30 -10.118 -12.633 2.865 1.00 63.01 O ATOM 0 H SER A 30 -8.252 -15.713 2.245 1.00 45.41 H new ATOM 0 HA SER A 30 -9.784 -15.138 4.539 1.00 31.54 H new ATOM 0 HB2 SER A 30 -8.562 -13.287 4.043 1.00 24.01 H new ATOM 0 HB3 SER A 30 -8.440 -13.704 2.345 1.00 24.01 H new ATOM 0 HG SER A 30 -10.227 -12.577 1.893 1.00 63.01 H new ATOM 375 N ARG A 31 -11.416 -15.316 1.703 1.00 1.13 N ATOM 376 CA ARG A 31 -12.747 -15.357 1.110 1.00 41.02 C ATOM 377 C ARG A 31 -12.949 -16.645 0.317 1.00 34.25 C ATOM 378 O ARG A 31 -14.002 -17.278 0.400 1.00 73.42 O ATOM 379 CB ARG A 31 -12.960 -14.147 0.199 1.00 41.51 C ATOM 380 CG ARG A 31 -13.921 -14.410 -0.949 1.00 1.31 C ATOM 381 CD ARG A 31 -14.087 -13.181 -1.829 1.00 41.03 C ATOM 382 NE ARG A 31 -12.853 -12.840 -2.532 1.00 61.52 N ATOM 383 CZ ARG A 31 -11.887 -12.098 -2.003 1.00 63.12 C ATOM 384 NH1 ARG A 31 -12.011 -11.622 -0.772 1.00 41.52 N ATOM 385 NH2 ARG A 31 -10.793 -11.832 -2.706 1.00 10.53 N ATOM 0 H ARG A 31 -10.662 -15.574 1.066 1.00 1.13 H new ATOM 0 HA ARG A 31 -13.478 -15.329 1.918 1.00 41.02 H new ATOM 0 HB2 ARG A 31 -13.338 -13.316 0.795 1.00 41.51 H new ATOM 0 HB3 ARG A 31 -11.998 -13.835 -0.208 1.00 41.51 H new ATOM 0 HG2 ARG A 31 -13.553 -15.242 -1.550 1.00 1.31 H new ATOM 0 HG3 ARG A 31 -14.891 -14.708 -0.552 1.00 1.31 H new ATOM 0 HD2 ARG A 31 -14.880 -13.360 -2.555 1.00 41.03 H new ATOM 0 HD3 ARG A 31 -14.400 -12.336 -1.216 1.00 41.03 H new ATOM 0 HE ARG A 31 -12.726 -13.191 -3.481 1.00 61.52 H new ATOM 0 HH11 ARG A 31 -12.850 -11.825 -0.229 1.00 41.52 H new ATOM 0 HH12 ARG A 31 -11.267 -11.052 -0.368 1.00 41.52 H new ATOM 0 HH21 ARG A 31 -10.694 -12.198 -3.653 1.00 10.53 H new ATOM 0 HH22 ARG A 31 -10.051 -11.262 -2.299 1.00 10.53 H new ATOM 399 N CYS A 32 -11.934 -17.027 -0.450 1.00 73.22 N ATOM 400 CA CYS A 32 -12.000 -18.239 -1.259 1.00 1.34 C ATOM 401 C CYS A 32 -13.418 -18.476 -1.769 1.00 13.02 C ATOM 402 O CYS A 32 -13.756 -19.578 -2.202 1.00 12.22 O ATOM 403 CB CYS A 32 -11.530 -19.446 -0.445 1.00 33.14 C ATOM 404 SG CYS A 32 -10.936 -19.030 1.226 1.00 23.44 S ATOM 0 H CYS A 32 -11.055 -16.515 -0.529 1.00 73.22 H new ATOM 0 HA CYS A 32 -11.341 -18.109 -2.118 1.00 1.34 H new ATOM 0 HB2 CYS A 32 -12.353 -20.156 -0.360 1.00 33.14 H new ATOM 0 HB3 CYS A 32 -10.730 -19.948 -0.989 1.00 33.14 H new TER 409 CYS A 32