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= 0.082 USER MOD Single : A 21 SER OG : rot 21:sc= -0.238 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -23.729 3.454 13.165 1.00 74.45 C HETATM 2 C3 2KT A 1 -23.841 4.628 12.643 1.00 63.51 C HETATM 3 C2 2KT A 1 -23.488 4.691 11.422 1.00 3.41 C HETATM 4 O3 2KT A 1 -24.008 3.973 10.564 1.00 4.33 O HETATM 5 C1 2KT A 1 -22.532 5.552 11.045 1.00 73.50 C HETATM 6 O1 2KT A 1 -22.880 6.560 10.421 1.00 21.11 O HETATM 0 H43 2KT A 1 -24.353 2.750 12.615 1.00 74.45 H new HETATM 0 H42 2KT A 1 -22.689 3.132 13.116 1.00 74.45 H new HETATM 0 H41 2KT A 1 -24.050 3.487 14.206 1.00 74.45 H new HETATM 0 H32 2KT A 1 -24.878 4.954 12.727 1.00 63.51 H new HETATM 0 H31 2KT A 1 -23.239 5.329 13.221 1.00 63.51 H new HETATM 12 N DBU A 2 -21.268 5.287 11.353 1.00 32.52 N HETATM 13 CA DBU A 2 -20.291 6.170 11.002 1.00 31.22 C HETATM 14 CB DBU A 2 -20.003 6.389 9.709 1.00 34.34 C HETATM 15 CG DBU A 2 -20.774 5.648 8.656 1.00 33.02 C HETATM 16 C DBU A 2 -19.524 6.904 12.088 1.00 32.40 C HETATM 17 O DBU A 2 -18.507 6.435 12.599 1.00 3.11 O HETATM 0 HG3 DBU A 2 -20.633 4.575 8.789 1.00 33.02 H new HETATM 0 HG2 DBU A 2 -21.834 5.888 8.744 1.00 33.02 H new HETATM 0 HG1 DBU A 2 -20.416 5.941 7.669 1.00 33.02 H new HETATM 0 HB DBU A 2 -19.221 7.094 9.428 1.00 34.34 H new ATOM 23 N PRO A 3 -20.007 8.107 12.430 1.00 3.41 N ATOM 24 CA PRO A 3 -19.366 8.960 13.436 1.00 54.21 C ATOM 25 C PRO A 3 -19.503 8.396 14.846 1.00 42.10 C ATOM 26 O PRO A 3 -20.027 9.058 15.741 1.00 33.32 O ATOM 27 CB PRO A 3 -20.125 10.284 13.314 1.00 75.22 C ATOM 28 CG PRO A 3 -21.458 9.907 12.763 1.00 4.23 C ATOM 29 CD PRO A 3 -21.215 8.728 11.862 1.00 41.42 C ATOM 0 HA PRO A 3 -18.293 9.051 13.269 1.00 54.21 H new ATOM 0 HB2 PRO A 3 -20.221 10.776 14.282 1.00 75.22 H new ATOM 0 HB3 PRO A 3 -19.606 10.979 12.654 1.00 75.22 H new ATOM 0 HG2 PRO A 3 -22.153 9.650 13.563 1.00 4.23 H new ATOM 0 HG3 PRO A 3 -21.901 10.736 12.210 1.00 4.23 H new ATOM 0 HD2 PRO A 3 -22.060 8.039 11.865 1.00 41.42 H new ATOM 0 HD3 PRO A 3 -21.060 9.038 10.828 1.00 41.42 H new ATOM 37 N ALA A 4 -19.027 7.170 15.036 1.00 30.14 N ATOM 38 CA ALA A 4 -19.094 6.518 16.338 1.00 1.14 C ATOM 39 C ALA A 4 -17.908 6.913 17.211 1.00 25.34 C ATOM 40 O ALA A 4 -17.074 6.069 17.557 1.00 23.03 O ATOM 41 CB ALA A 4 -19.148 5.007 16.170 1.00 32.11 C ATOM 0 H ALA A 4 -18.591 6.608 14.305 1.00 30.14 H new ATOM 0 HA ALA A 4 -20.005 6.850 16.836 1.00 1.14 H new ATOM 0 HB1 ALA A 4 -19.198 4.533 17.150 1.00 32.11 H new ATOM 0 HB2 ALA A 4 -20.031 4.737 15.591 1.00 32.11 H new ATOM 0 HB3 ALA A 4 -18.254 4.667 15.648 1.00 32.11 H new HETATM 47 N DBU A 5 -17.837 8.192 17.562 1.00 21.52 N HETATM 48 CA DBU A 5 -16.786 8.625 18.315 1.00 54.43 C HETATM 49 CB DBU A 5 -16.911 8.759 19.645 1.00 65.14 C HETATM 50 CG DBU A 5 -18.222 8.422 20.291 1.00 33.11 C HETATM 51 C DBU A 5 -15.471 8.963 17.635 1.00 72.43 C HETATM 52 O DBU A 5 -15.283 10.074 17.128 1.00 21.22 O HETATM 0 HG3 DBU A 5 -19.005 9.058 19.878 1.00 33.11 H new HETATM 0 HG2 DBU A 5 -18.464 7.377 20.099 1.00 33.11 H new HETATM 0 HG1 DBU A 5 -18.151 8.586 21.366 1.00 33.11 H new HETATM 0 HB DBU A 5 -16.072 9.108 20.247 1.00 65.14 H new HETATM 58 N DBU A 6 -14.550 8.007 17.655 1.00 62.31 N HETATM 59 CA DBU A 6 -13.318 8.249 17.125 1.00 43.25 C HETATM 60 CB DBU A 6 -12.581 9.284 17.559 1.00 61.22 C HETATM 61 CG DBU A 6 -13.133 10.169 18.638 1.00 23.41 C HETATM 62 C DBU A 6 -12.785 7.340 16.031 1.00 5.22 C HETATM 63 O DBU A 6 -11.587 7.314 15.744 1.00 24.51 O HETATM 0 HG3 DBU A 6 -14.064 10.621 18.297 1.00 23.41 H new HETATM 0 HG2 DBU A 6 -13.324 9.576 19.533 1.00 23.41 H new HETATM 0 HG1 DBU A 6 -12.412 10.953 18.870 1.00 23.41 H new HETATM 0 HB DBU A 6 -11.596 9.479 17.134 1.00 61.22 H new HETATM 69 N DAL A 7 -13.680 6.567 15.440 1.00 25.42 N HETATM 70 CA DAL A 7 -13.301 5.619 14.405 1.00 73.31 C HETATM 71 CB DAL A 7 -14.492 5.341 13.492 1.00 23.44 C HETATM 72 C DAL A 7 -12.799 4.309 15.011 1.00 0.12 C HETATM 73 O DAL A 7 -11.611 3.988 14.901 1.00 12.54 O HETATM 0 HB3 DAL A 7 -15.310 4.924 14.079 1.00 23.44 H new HETATM 0 HB2 DAL A 7 -14.817 6.271 13.025 1.00 23.44 H new HETATM 0 HA DAL A 7 -12.490 6.060 13.825 1.00 73.31 H new HETATM 0 H DAL A 7 -14.630 6.937 15.469 1.00 25.42 H new HETATM 78 N DHA A 8 -13.709 3.574 15.646 1.00 72.33 N HETATM 79 CA DHA A 8 -13.375 2.380 16.231 1.00 11.13 C HETATM 80 CB DHA A 8 -12.810 2.364 17.445 1.00 55.55 C HETATM 81 C DHA A 8 -13.594 1.168 15.540 1.00 53.30 C HETATM 82 O DHA A 8 -13.109 0.969 14.426 1.00 13.32 O HETATM 0 HB2 DHA A 8 -12.544 1.415 17.910 1.00 55.55 H new HETATM 0 HB1 DHA A 8 -12.616 3.300 17.968 1.00 55.55 H new ATOM 86 N TRP A 9 -14.423 0.315 16.131 1.00 2.21 N ATOM 87 CA TRP A 9 -14.819 -0.933 15.490 1.00 32.51 C ATOM 88 C TRP A 9 -15.412 -0.673 14.110 1.00 43.43 C ATOM 89 O TRP A 9 -14.898 -1.156 13.100 1.00 20.34 O ATOM 90 CB TRP A 9 -15.832 -1.679 16.361 1.00 51.40 C ATOM 91 CG TRP A 9 -15.261 -2.152 17.663 1.00 30.32 C ATOM 92 CD1 TRP A 9 -15.664 -1.788 18.916 1.00 52.30 C ATOM 93 CD2 TRP A 9 -14.182 -3.077 17.840 1.00 41.50 C ATOM 94 NE1 TRP A 9 -14.901 -2.430 19.861 1.00 3.50 N ATOM 95 CE2 TRP A 9 -13.985 -3.227 19.227 1.00 41.43 C ATOM 96 CE3 TRP A 9 -13.364 -3.793 16.962 1.00 34.52 C ATOM 97 CZ2 TRP A 9 -13.004 -4.063 19.753 1.00 42.23 C ATOM 98 CZ3 TRP A 9 -12.391 -4.623 17.486 1.00 41.32 C ATOM 99 CH2 TRP A 9 -12.218 -4.753 18.870 1.00 4.42 C ATOM 0 H TRP A 9 -14.834 0.465 17.053 1.00 2.21 H new ATOM 0 HA TRP A 9 -13.928 -1.549 15.372 1.00 32.51 H new ATOM 0 HB2 TRP A 9 -16.680 -1.024 16.561 1.00 51.40 H new ATOM 0 HB3 TRP A 9 -16.215 -2.536 15.807 1.00 51.40 H new ATOM 0 HD1 TRP A 9 -16.465 -1.097 19.132 1.00 52.30 H new ATOM 0 HE1 TRP A 9 -15.000 -2.329 20.871 1.00 3.50 H new ATOM 0 HE3 TRP A 9 -13.490 -3.700 15.893 1.00 34.52 H new ATOM 0 HZ2 TRP A 9 -12.868 -4.164 20.820 1.00 42.23 H new ATOM 0 HZ3 TRP A 9 -11.753 -5.181 16.817 1.00 41.32 H new ATOM 0 HH2 TRP A 9 -11.449 -5.411 19.248 1.00 4.42 H new ATOM 110 N THR A 10 -16.496 0.096 14.071 1.00 32.42 N ATOM 111 CA THR A 10 -17.159 0.420 12.814 1.00 21.24 C ATOM 112 C THR A 10 -16.143 0.716 11.717 1.00 3.14 C ATOM 113 O THR A 10 -16.175 0.109 10.647 1.00 63.23 O ATOM 114 CB THR A 10 -18.097 1.631 12.970 1.00 11.42 C ATOM 115 OG1 THR A 10 -18.590 1.700 14.313 1.00 74.42 O ATOM 116 CG2 THR A 10 -19.265 1.540 12.000 1.00 41.05 C ATOM 0 H THR A 10 -16.933 0.506 14.896 1.00 32.42 H new ATOM 0 HA THR A 10 -17.748 -0.453 12.533 1.00 21.24 H new ATOM 0 HB THR A 10 -17.528 2.533 12.745 1.00 11.42 H new ATOM 0 HG1 THR A 10 -19.184 2.474 14.404 1.00 74.42 H new ATOM 0 HG21 THR A 10 -19.914 2.406 12.129 1.00 41.05 H new ATOM 0 HG22 THR A 10 -18.888 1.518 10.978 1.00 41.05 H new ATOM 0 HG23 THR A 10 -19.832 0.630 12.197 1.00 41.05 H new ATOM 124 N CYS A 11 -15.241 1.653 11.990 1.00 24.24 N ATOM 125 CA CYS A 11 -14.214 2.030 11.027 1.00 43.22 C ATOM 126 C CYS A 11 -13.421 0.809 10.570 1.00 20.24 C ATOM 127 O CYS A 11 -13.084 0.680 9.393 1.00 24.32 O ATOM 128 CB CYS A 11 -13.268 3.067 11.637 1.00 33.32 C ATOM 129 SG CYS A 11 -14.017 4.711 11.869 1.00 52.02 S ATOM 0 H CYS A 11 -15.201 2.165 12.871 1.00 24.24 H new ATOM 0 HA CYS A 11 -14.709 2.466 10.159 1.00 43.22 H new ATOM 0 HB2 CYS A 11 -12.917 2.700 12.602 1.00 33.32 H new ATOM 0 HB3 CYS A 11 -12.392 3.166 10.996 1.00 33.32 H new ATOM 134 N ILE A 12 -13.128 -0.084 11.510 1.00 44.02 N ATOM 135 CA ILE A 12 -12.376 -1.295 11.204 1.00 53.00 C ATOM 136 C ILE A 12 -13.134 -2.178 10.218 1.00 10.13 C ATOM 137 O ILE A 12 -12.743 -2.298 9.052 1.00 30.33 O ATOM 138 CB ILE A 12 -12.075 -2.107 12.477 1.00 34.53 C ATOM 139 CG1 ILE A 12 -11.107 -1.341 13.381 1.00 71.14 C ATOM 140 CG2 ILE A 12 -11.504 -3.470 12.114 1.00 43.43 C ATOM 141 CD1 ILE A 12 -10.725 -2.096 14.634 1.00 5.04 C ATOM 0 H ILE A 12 -13.400 0.008 12.489 1.00 44.02 H new ATOM 0 HA ILE A 12 -11.435 -0.978 10.755 1.00 53.00 H new ATOM 0 HB ILE A 12 -13.007 -2.259 13.021 1.00 34.53 H new ATOM 0 HG12 ILE A 12 -10.204 -1.108 12.817 1.00 71.14 H new ATOM 0 HG13 ILE A 12 -11.561 -0.391 13.663 1.00 71.14 H new ATOM 0 HG21 ILE A 12 -11.296 -4.032 13.025 1.00 43.43 H new ATOM 0 HG22 ILE A 12 -12.225 -4.017 11.507 1.00 43.43 H new ATOM 0 HG23 ILE A 12 -10.580 -3.339 11.550 1.00 43.43 H new ATOM 0 HD11 ILE A 12 -10.037 -1.493 15.227 1.00 5.04 H new ATOM 0 HD12 ILE A 12 -11.620 -2.306 15.219 1.00 5.04 H new ATOM 0 HD13 ILE A 12 -10.242 -3.034 14.361 1.00 5.04 H new HETATM 153 N DBU A 13 -14.214 -2.789 10.690 1.00 55.10 N HETATM 154 CA DBU A 13 -14.927 -3.619 9.876 1.00 24.04 C HETATM 155 CB DBU A 13 -15.260 -4.853 10.286 1.00 14.25 C HETATM 156 CG DBU A 13 -14.840 -5.304 11.654 1.00 25.44 C HETATM 157 C DBU A 13 -15.337 -3.138 8.496 1.00 61.22 C HETATM 158 O DBU A 13 -15.302 -3.889 7.522 1.00 64.34 O HETATM 0 HG3 DBU A 13 -13.753 -5.276 11.729 1.00 25.44 H new HETATM 0 HG2 DBU A 13 -15.272 -4.642 12.404 1.00 25.44 H new HETATM 0 HG1 DBU A 13 -15.189 -6.322 11.825 1.00 25.44 H new HETATM 0 HB DBU A 13 -15.827 -5.518 9.635 1.00 14.25 H new HETATM 0 H DBU A 13 -13.930 -3.105 11.617 1.00 55.10 H new ATOM 164 N ALA A 14 -15.760 -1.880 8.425 1.00 73.42 N ATOM 165 CA ALA A 14 -16.216 -1.298 7.169 1.00 42.52 C ATOM 166 C ALA A 14 -15.078 -1.215 6.157 1.00 4.44 C ATOM 167 O ALA A 14 -15.250 -1.546 4.985 1.00 14.32 O ATOM 168 CB ALA A 14 -16.810 0.082 7.412 1.00 21.10 C ATOM 0 H ALA A 14 -15.796 -1.245 9.222 1.00 73.42 H new ATOM 0 HA ALA A 14 -16.988 -1.947 6.756 1.00 42.52 H new ATOM 0 HB1 ALA A 14 -17.147 0.505 6.466 1.00 21.10 H new ATOM 0 HB2 ALA A 14 -17.656 -0.001 8.094 1.00 21.10 H new ATOM 0 HB3 ALA A 14 -16.053 0.732 7.851 1.00 21.10 H new ATOM 174 N GLY A 15 -13.913 -0.769 6.619 1.00 21.30 N ATOM 175 CA GLY A 15 -12.764 -0.650 5.741 1.00 64.01 C ATOM 176 C GLY A 15 -12.206 -1.998 5.330 1.00 24.20 C ATOM 177 O GLY A 15 -11.952 -2.240 4.150 1.00 42.31 O ATOM 0 H GLY A 15 -13.745 -0.488 7.585 1.00 21.30 H new ATOM 0 HA2 GLY A 15 -13.048 -0.091 4.850 1.00 64.01 H new ATOM 0 HA3 GLY A 15 -11.985 -0.076 6.243 1.00 64.01 H new ATOM 181 N VAL A 16 -12.012 -2.879 6.306 1.00 31.43 N ATOM 182 CA VAL A 16 -11.480 -4.210 6.040 1.00 22.43 C ATOM 183 C VAL A 16 -12.237 -4.888 4.904 1.00 34.43 C ATOM 184 O VAL A 16 -11.627 -5.452 3.990 1.00 72.24 O ATOM 185 CB VAL A 16 -11.549 -5.103 7.293 1.00 21.35 C ATOM 186 CG1 VAL A 16 -11.214 -6.545 6.942 1.00 43.45 C ATOM 187 CG2 VAL A 16 -10.615 -4.578 8.373 1.00 22.43 C ATOM 0 H VAL A 16 -12.215 -2.695 7.288 1.00 31.43 H new ATOM 0 HA VAL A 16 -10.437 -4.082 5.751 1.00 22.43 H new ATOM 0 HB VAL A 16 -12.567 -5.076 7.680 1.00 21.35 H new ATOM 0 HG11 VAL A 16 -11.268 -7.160 7.840 1.00 43.45 H new ATOM 0 HG12 VAL A 16 -11.927 -6.915 6.205 1.00 43.45 H new ATOM 0 HG13 VAL A 16 -10.207 -6.594 6.529 1.00 43.45 H new ATOM 0 HG21 VAL A 16 -10.676 -5.221 9.251 1.00 22.43 H new ATOM 0 HG22 VAL A 16 -9.592 -4.573 7.998 1.00 22.43 H new ATOM 0 HG23 VAL A 16 -10.907 -3.564 8.645 1.00 22.43 H new HETATM 197 N DBU A 17 -13.562 -4.830 4.967 1.00 35.11 N HETATM 198 CA DBU A 17 -14.309 -5.441 4.004 1.00 42.12 C HETATM 199 CB DBU A 17 -15.279 -6.306 4.340 1.00 65.10 C HETATM 200 CG DBU A 17 -15.530 -6.590 5.792 1.00 11.30 C HETATM 201 C DBU A 17 -14.031 -5.138 2.542 1.00 72.41 C HETATM 202 O DBU A 17 -14.105 -6.017 1.682 1.00 0.52 O HETATM 0 HG3 DBU A 17 -14.628 -7.003 6.243 1.00 11.30 H new HETATM 0 HG2 DBU A 17 -15.800 -5.665 6.302 1.00 11.30 H new HETATM 0 HG1 DBU A 17 -16.345 -7.308 5.887 1.00 11.30 H new HETATM 0 HB DBU A 17 -15.875 -6.795 3.570 1.00 65.10 H new HETATM 0 H DBU A 17 -13.738 -5.029 5.952 1.00 35.11 H new ATOM 208 N VAL A 18 -13.741 -3.872 2.259 1.00 25.43 N ATOM 209 CA VAL A 18 -13.485 -3.433 0.893 1.00 61.43 C ATOM 210 C VAL A 18 -12.135 -3.940 0.396 1.00 35.11 C ATOM 211 O VAL A 18 -12.024 -4.473 -0.709 1.00 71.22 O ATOM 212 CB VAL A 18 -13.517 -1.898 0.781 1.00 2.53 C ATOM 213 CG1 VAL A 18 -12.921 -1.446 -0.543 1.00 55.55 C ATOM 214 CG2 VAL A 18 -14.939 -1.382 0.940 1.00 51.33 C ATOM 0 H VAL A 18 -13.678 -3.132 2.958 1.00 25.43 H new ATOM 0 HA VAL A 18 -14.278 -3.851 0.273 1.00 61.43 H new ATOM 0 HB VAL A 18 -12.911 -1.480 1.585 1.00 2.53 H new ATOM 0 HG11 VAL A 18 -12.952 -0.358 -0.604 1.00 55.55 H new ATOM 0 HG12 VAL A 18 -11.887 -1.783 -0.611 1.00 55.55 H new ATOM 0 HG13 VAL A 18 -13.496 -1.872 -1.365 1.00 55.55 H new ATOM 0 HG21 VAL A 18 -14.943 -0.295 0.858 1.00 51.33 H new ATOM 0 HG22 VAL A 18 -15.570 -1.807 0.159 1.00 51.33 H new ATOM 0 HG23 VAL A 18 -15.325 -1.674 1.917 1.00 51.33 H new HETATM 224 N DAL A 19 -11.112 -3.772 1.216 1.00 23.52 N HETATM 225 CA DAL A 19 -9.771 -4.207 0.859 1.00 11.20 C HETATM 226 CB DAL A 19 -9.248 -3.377 -0.309 1.00 70.24 C HETATM 227 C DAL A 19 -9.751 -5.689 0.489 1.00 25.32 C HETATM 228 O DAL A 19 -9.248 -6.073 -0.567 1.00 33.03 O HETATM 0 HB3 DAL A 19 -9.907 -3.503 -1.168 1.00 70.24 H new HETATM 0 HB2 DAL A 19 -9.220 -2.325 -0.024 1.00 70.24 H new HETATM 0 HA DAL A 19 -9.127 -4.063 1.726 1.00 11.20 H new ATOM 233 N ALA A 20 -10.298 -6.517 1.373 1.00 75.13 N ATOM 234 CA ALA A 20 -10.344 -7.956 1.145 1.00 25.25 C ATOM 235 C ALA A 20 -11.173 -8.291 -0.090 1.00 24.23 C ATOM 236 O ALA A 20 -11.291 -9.455 -0.472 1.00 74.23 O ATOM 237 CB ALA A 20 -10.904 -8.666 2.369 1.00 75.34 C ATOM 0 H ALA A 20 -10.715 -6.216 2.254 1.00 75.13 H new ATOM 0 HA ALA A 20 -9.326 -8.304 0.971 1.00 25.25 H new ATOM 0 HB1 ALA A 20 -10.933 -9.740 2.185 1.00 75.34 H new ATOM 0 HB2 ALA A 20 -10.268 -8.462 3.230 1.00 75.34 H new ATOM 0 HB3 ALA A 20 -11.913 -8.305 2.569 1.00 75.34 H new ATOM 243 N SER A 21 -11.745 -7.264 -0.709 1.00 41.22 N ATOM 244 CA SER A 21 -12.567 -7.450 -1.899 1.00 70.20 C ATOM 245 C SER A 21 -11.703 -7.493 -3.155 1.00 44.04 C ATOM 246 O SER A 21 -11.853 -8.380 -3.997 1.00 1.11 O ATOM 247 CB SER A 21 -13.598 -6.326 -2.014 1.00 10.33 C ATOM 248 OG SER A 21 -14.205 -6.061 -0.761 1.00 11.21 O ATOM 0 H SER A 21 -11.655 -6.294 -0.406 1.00 41.22 H new ATOM 0 HA SER A 21 -13.088 -8.403 -1.805 1.00 70.20 H new ATOM 0 HB2 SER A 21 -13.115 -5.422 -2.386 1.00 10.33 H new ATOM 0 HB3 SER A 21 -14.362 -6.602 -2.741 1.00 10.33 H new ATOM 0 HG SER A 21 -13.626 -6.389 -0.041 1.00 11.21 H new ATOM 254 N LEU A 22 -10.797 -6.529 -3.276 1.00 10.53 N ATOM 255 CA LEU A 22 -9.907 -6.454 -4.429 1.00 61.32 C ATOM 256 C LEU A 22 -8.446 -6.495 -3.993 1.00 61.10 C ATOM 257 O LEU A 22 -7.650 -7.270 -4.524 1.00 44.21 O ATOM 258 CB LEU A 22 -10.178 -5.177 -5.226 1.00 3.22 C ATOM 259 CG LEU A 22 -11.643 -4.757 -5.344 1.00 34.43 C ATOM 260 CD1 LEU A 22 -11.799 -3.642 -6.365 1.00 42.34 C ATOM 261 CD2 LEU A 22 -12.511 -5.950 -5.718 1.00 31.23 C ATOM 0 H LEU A 22 -10.659 -5.788 -2.589 1.00 10.53 H new ATOM 0 HA LEU A 22 -10.102 -7.319 -5.064 1.00 61.32 H new ATOM 0 HB2 LEU A 22 -9.623 -4.360 -4.765 1.00 3.22 H new ATOM 0 HB3 LEU A 22 -9.776 -5.308 -6.231 1.00 3.22 H new ATOM 0 HG LEU A 22 -11.972 -4.382 -4.375 1.00 34.43 H new ATOM 0 HD11 LEU A 22 -12.849 -3.357 -6.435 1.00 42.34 H new ATOM 0 HD12 LEU A 22 -11.209 -2.780 -6.055 1.00 42.34 H new ATOM 0 HD13 LEU A 22 -11.452 -3.989 -7.338 1.00 42.34 H new ATOM 0 HD21 LEU A 22 -13.551 -5.633 -5.798 1.00 31.23 H new ATOM 0 HD22 LEU A 22 -12.181 -6.355 -6.675 1.00 31.23 H new ATOM 0 HD23 LEU A 22 -12.424 -6.718 -4.950 1.00 31.23 H new ATOM 273 N CYS A 23 -8.100 -5.657 -3.021 1.00 73.41 N ATOM 274 CA CYS A 23 -6.736 -5.598 -2.511 1.00 62.02 C ATOM 275 C CYS A 23 -6.015 -6.925 -2.731 1.00 21.04 C ATOM 276 O CYS A 23 -6.470 -7.985 -2.301 1.00 64.50 O ATOM 277 CB CYS A 23 -6.740 -5.248 -1.022 1.00 15.31 C ATOM 278 SG CYS A 23 -7.536 -3.655 -0.635 1.00 72.31 S ATOM 0 H CYS A 23 -8.747 -5.009 -2.571 1.00 73.41 H new ATOM 0 HA CYS A 23 -6.204 -4.820 -3.058 1.00 62.02 H new ATOM 0 HB2 CYS A 23 -7.251 -6.040 -0.475 1.00 15.31 H new ATOM 0 HB3 CYS A 23 -5.711 -5.225 -0.662 1.00 15.31 H new ATOM 283 N PRO A 24 -4.863 -6.866 -3.415 1.00 70.32 N ATOM 284 CA PRO A 24 -4.054 -8.054 -3.707 1.00 10.53 C ATOM 285 C PRO A 24 -3.838 -8.925 -2.474 1.00 2.41 C ATOM 286 O PRO A 24 -3.525 -8.420 -1.395 1.00 4.41 O ATOM 287 CB PRO A 24 -2.724 -7.467 -4.187 1.00 72.42 C ATOM 288 CG PRO A 24 -3.076 -6.126 -4.731 1.00 51.21 C ATOM 289 CD PRO A 24 -4.261 -5.636 -3.957 1.00 73.40 C ATOM 0 HA PRO A 24 -4.535 -8.707 -4.435 1.00 10.53 H new ATOM 0 HB2 PRO A 24 -2.008 -7.387 -3.369 1.00 72.42 H new ATOM 0 HB3 PRO A 24 -2.266 -8.096 -4.950 1.00 72.42 H new ATOM 0 HG2 PRO A 24 -2.238 -5.437 -4.630 1.00 51.21 H new ATOM 0 HG3 PRO A 24 -3.309 -6.190 -5.794 1.00 51.21 H new ATOM 0 HD2 PRO A 24 -3.964 -4.953 -3.162 1.00 73.40 H new ATOM 0 HD3 PRO A 24 -4.960 -5.097 -4.596 1.00 73.40 H new HETATM 297 N DBB A 25 -4.005 -10.226 -2.641 1.00 53.22 N HETATM 298 CA DBB A 25 -3.838 -11.168 -1.548 1.00 31.32 C HETATM 299 C DBB A 25 -5.168 -11.454 -0.875 1.00 24.14 C HETATM 300 O DBB A 25 -5.233 -12.247 0.071 1.00 52.21 O HETATM 301 CB DBB A 25 -3.219 -12.490 -2.050 1.00 11.33 C HETATM 302 CG DBB A 25 -1.697 -12.385 -1.953 1.00 71.32 C HETATM 0 HG3 DBB A 25 -1.349 -11.556 -2.569 1.00 71.32 H new HETATM 0 HG2 DBB A 25 -1.410 -12.212 -0.916 1.00 71.32 H new HETATM 0 HG1 DBB A 25 -1.245 -13.313 -2.305 1.00 71.32 H new HETATM 0 HB2 DBB A 25 -3.520 -12.681 -3.080 1.00 11.33 H new HETATM 0 HA DBB A 25 -3.163 -10.715 -0.822 1.00 31.32 H new HETATM 309 N DBU A 26 -6.220 -10.797 -1.347 1.00 52.41 N HETATM 310 CA DBU A 26 -7.438 -10.964 -0.757 1.00 43.04 C HETATM 311 CB DBU A 26 -7.949 -10.007 0.032 1.00 13.52 C HETATM 312 CG DBU A 26 -7.162 -8.748 0.255 1.00 71.42 C HETATM 313 C DBU A 26 -8.212 -12.248 -0.997 1.00 21.12 C HETATM 314 O DBU A 26 -8.967 -12.709 -0.140 1.00 61.15 O HETATM 0 HG3 DBU A 26 -6.203 -8.994 0.712 1.00 71.42 H new HETATM 0 HG2 DBU A 26 -6.992 -8.251 -0.700 1.00 71.42 H new HETATM 0 HG1 DBU A 26 -7.719 -8.083 0.916 1.00 71.42 H new HETATM 0 HB DBU A 26 -8.922 -10.142 0.505 1.00 13.52 H new ATOM 320 N LYS A 27 -8.043 -12.810 -2.189 1.00 53.21 N ATOM 321 CA LYS A 27 -8.750 -14.028 -2.568 1.00 42.44 C ATOM 322 C LYS A 27 -7.818 -15.234 -2.523 1.00 45.03 C ATOM 323 O LYS A 27 -8.218 -16.354 -2.843 1.00 53.53 O ATOM 324 CB LYS A 27 -9.344 -13.881 -3.971 1.00 71.11 C ATOM 325 CG LYS A 27 -8.304 -13.634 -5.050 1.00 24.13 C ATOM 326 CD LYS A 27 -8.950 -13.395 -6.404 1.00 31.11 C ATOM 327 CE LYS A 27 -7.949 -13.561 -7.537 1.00 22.23 C ATOM 328 NZ LYS A 27 -8.500 -13.090 -8.837 1.00 44.24 N ATOM 0 H LYS A 27 -7.422 -12.441 -2.910 1.00 53.21 H new ATOM 0 HA LYS A 27 -9.557 -14.188 -1.853 1.00 42.44 H new ATOM 0 HB2 LYS A 27 -9.902 -14.785 -4.216 1.00 71.11 H new ATOM 0 HB3 LYS A 27 -10.057 -13.056 -3.970 1.00 71.11 H new ATOM 0 HG2 LYS A 27 -7.695 -12.771 -4.779 1.00 24.13 H new ATOM 0 HG3 LYS A 27 -7.633 -14.491 -5.112 1.00 24.13 H new ATOM 0 HD2 LYS A 27 -9.776 -14.092 -6.542 1.00 31.11 H new ATOM 0 HD3 LYS A 27 -9.372 -12.391 -6.435 1.00 31.11 H new ATOM 0 HE2 LYS A 27 -7.041 -13.004 -7.304 1.00 22.23 H new ATOM 0 HE3 LYS A 27 -7.666 -14.610 -7.621 1.00 22.23 H new ATOM 0 HZ1 LYS A 27 -7.788 -13.220 -9.583 1.00 44.24 H new ATOM 0 HZ2 LYS A 27 -9.352 -13.638 -9.072 1.00 44.24 H new ATOM 0 HZ3 LYS A 27 -8.746 -12.082 -8.765 1.00 44.24 H new ATOM 342 N CYS A 28 -6.572 -14.999 -2.123 1.00 34.22 N ATOM 343 CA CYS A 28 -5.583 -16.066 -2.034 1.00 60.25 C ATOM 344 C CYS A 28 -5.674 -16.783 -0.690 1.00 55.14 C ATOM 345 O CYS A 28 -4.734 -16.752 0.104 1.00 2.14 O ATOM 346 CB CYS A 28 -4.174 -15.501 -2.229 1.00 34.32 C ATOM 347 SG CYS A 28 -3.824 -14.019 -1.230 1.00 44.43 S ATOM 0 H CYS A 28 -6.224 -14.078 -1.855 1.00 34.22 H new ATOM 0 HA CYS A 28 -5.791 -16.787 -2.825 1.00 60.25 H new ATOM 0 HB2 CYS A 28 -3.446 -16.274 -1.981 1.00 34.32 H new ATOM 0 HB3 CYS A 28 -4.034 -15.258 -3.282 1.00 34.32 H new HETATM 352 N DBB A 29 -6.806 -17.423 -0.447 1.00 2.05 N HETATM 353 CA DBB A 29 -7.029 -18.140 0.797 1.00 34.35 C HETATM 354 C DBB A 29 -7.779 -17.273 1.792 1.00 25.32 C HETATM 355 O DBB A 29 -8.495 -17.782 2.654 1.00 22.14 O HETATM 356 CB DBB A 29 -7.820 -19.441 0.548 1.00 34.53 C HETATM 357 CG DBB A 29 -7.418 -20.469 1.606 1.00 75.31 C HETATM 0 HG3 DBB A 29 -6.348 -20.667 1.534 1.00 75.31 H new HETATM 0 HG2 DBB A 29 -7.649 -20.080 2.598 1.00 75.31 H new HETATM 0 HG1 DBB A 29 -7.970 -21.395 1.442 1.00 75.31 H new HETATM 0 HB2 DBB A 29 -7.611 -19.825 -0.451 1.00 34.53 H new HETATM 0 HA DBB A 29 -6.053 -18.393 1.211 1.00 34.35 H new ATOM 364 N SER A 30 -7.597 -15.961 1.684 1.00 54.01 N ATOM 365 CA SER A 30 -8.242 -15.023 2.595 1.00 2.42 C ATOM 366 C SER A 30 -9.752 -15.005 2.379 1.00 60.14 C ATOM 367 O SER A 30 -10.526 -15.223 3.311 1.00 53.44 O ATOM 368 CB SER A 30 -7.671 -13.617 2.401 1.00 40.41 C ATOM 369 OG SER A 30 -7.250 -13.062 3.635 1.00 12.12 O ATOM 0 H SER A 30 -7.008 -15.524 0.975 1.00 54.01 H new ATOM 0 HA SER A 30 -8.043 -15.351 3.615 1.00 2.42 H new ATOM 0 HB2 SER A 30 -6.829 -13.655 1.710 1.00 40.41 H new ATOM 0 HB3 SER A 30 -8.426 -12.974 1.948 1.00 40.41 H new ATOM 0 HG SER A 30 -6.888 -12.164 3.483 1.00 12.12 H new ATOM 375 N ARG A 31 -10.163 -14.744 1.142 1.00 61.41 N ATOM 376 CA ARG A 31 -11.580 -14.697 0.802 1.00 42.13 C ATOM 377 C ARG A 31 -11.911 -15.711 -0.289 1.00 74.10 C ATOM 378 O ARG A 31 -12.652 -15.411 -1.226 1.00 64.33 O ATOM 379 CB ARG A 31 -11.969 -13.291 0.341 1.00 44.11 C ATOM 380 CG ARG A 31 -13.363 -13.210 -0.258 1.00 71.34 C ATOM 381 CD ARG A 31 -14.019 -11.870 0.034 1.00 4.24 C ATOM 382 NE ARG A 31 -14.244 -11.671 1.464 1.00 61.33 N ATOM 383 CZ ARG A 31 -15.162 -12.331 2.162 1.00 43.05 C ATOM 384 NH1 ARG A 31 -15.935 -13.227 1.565 1.00 73.30 N ATOM 385 NH2 ARG A 31 -15.307 -12.095 3.459 1.00 4.12 N ATOM 0 H ARG A 31 -9.535 -14.562 0.359 1.00 61.41 H new ATOM 0 HA ARG A 31 -12.151 -14.950 1.695 1.00 42.13 H new ATOM 0 HB2 ARG A 31 -11.907 -12.610 1.190 1.00 44.11 H new ATOM 0 HB3 ARG A 31 -11.245 -12.947 -0.397 1.00 44.11 H new ATOM 0 HG2 ARG A 31 -13.306 -13.361 -1.336 1.00 71.34 H new ATOM 0 HG3 ARG A 31 -13.980 -14.013 0.144 1.00 71.34 H new ATOM 0 HD2 ARG A 31 -13.389 -11.067 -0.349 1.00 4.24 H new ATOM 0 HD3 ARG A 31 -14.970 -11.809 -0.495 1.00 4.24 H new ATOM 0 HE ARG A 31 -13.665 -10.988 1.953 1.00 61.33 H new ATOM 0 HH11 ARG A 31 -15.826 -13.411 0.568 1.00 73.30 H new ATOM 0 HH12 ARG A 31 -16.639 -13.732 2.103 1.00 73.30 H new ATOM 0 HH21 ARG A 31 -14.714 -11.406 3.922 1.00 4.12 H new ATOM 0 HH22 ARG A 31 -16.012 -12.602 3.994 1.00 4.12 H new ATOM 399 N CYS A 32 -11.358 -16.912 -0.161 1.00 32.54 N ATOM 400 CA CYS A 32 -11.593 -17.971 -1.135 1.00 34.33 C ATOM 401 C CYS A 32 -12.879 -18.729 -0.815 1.00 1.21 C ATOM 402 O CYS A 32 -13.840 -18.153 -0.304 1.00 44.54 O ATOM 403 CB CYS A 32 -10.410 -18.941 -1.161 1.00 12.10 C ATOM 404 SG CYS A 32 -9.641 -19.219 0.467 1.00 61.43 S ATOM 0 H CYS A 32 -10.743 -17.177 0.609 1.00 32.54 H new ATOM 0 HA CYS A 32 -11.698 -17.510 -2.117 1.00 34.33 H new ATOM 0 HB2 CYS A 32 -10.747 -19.898 -1.560 1.00 12.10 H new ATOM 0 HB3 CYS A 32 -9.655 -18.558 -1.847 1.00 12.10 H new TER 409 CYS A 32