USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0397 (180deg=-0.0397) USER MOD Single : A 9 LYS NZ :NH3+ -119:sc= 1.88 (180deg=-0.216) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -120:sc= 0.252 USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= -2.17 (180deg=-3.06!) USER MOD Single : A 26 ASN : amide:sc= -3.11! C(o=-3.1!,f=-7.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.256 7.936 8.488 1.00 0.00 N HETATM 2 CA PCA A 1 5.627 7.836 8.970 1.00 0.00 C HETATM 3 CB PCA A 1 5.458 7.594 10.478 1.00 0.00 C HETATM 4 CG PCA A 1 3.961 7.542 10.748 1.00 0.00 C HETATM 5 CD PCA A 1 3.323 7.721 9.392 1.00 0.00 C HETATM 6 OE PCA A 1 2.094 7.614 9.229 1.00 0.00 O HETATM 7 C PCA A 1 6.363 6.683 8.305 1.00 0.00 C HETATM 8 O PCA A 1 7.572 6.744 8.094 1.00 0.00 O HETATM 0 H2 PCA A 1 3.779 8.731 8.959 1.00 0.00 H new HETATM 0 HA PCA A 1 6.221 8.722 8.747 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.938 6.662 10.776 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.927 8.392 11.053 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.672 6.593 11.200 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.655 8.329 11.437 1.00 0.00 H new ATOM 15 N ARG A 2 5.610 5.638 7.972 1.00 0.00 N ATOM 16 CA ARG A 2 6.162 4.455 7.319 1.00 0.00 C ATOM 17 C ARG A 2 6.708 4.804 5.939 1.00 0.00 C ATOM 18 O ARG A 2 6.099 5.583 5.203 1.00 0.00 O ATOM 19 CB ARG A 2 5.086 3.380 7.165 1.00 0.00 C ATOM 20 CG ARG A 2 4.576 2.793 8.471 1.00 0.00 C ATOM 21 CD ARG A 2 3.552 1.698 8.200 1.00 0.00 C ATOM 22 NE ARG A 2 2.944 1.164 9.422 1.00 0.00 N ATOM 23 CZ ARG A 2 1.925 0.296 9.422 1.00 0.00 C ATOM 24 NH1 ARG A 2 1.430 -0.152 8.274 1.00 0.00 N ATOM 25 NH2 ARG A 2 1.408 -0.131 10.572 1.00 0.00 N ATOM 0 H ARG A 2 4.606 5.587 8.146 1.00 0.00 H new ATOM 0 HA ARG A 2 6.972 4.079 7.944 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.243 3.806 6.621 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.485 2.572 6.552 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.409 2.386 9.044 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.125 3.578 9.078 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.768 2.094 7.554 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.033 0.885 7.656 1.00 0.00 H new ATOM 0 HE ARG A 2 3.317 1.470 10.320 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.826 0.165 7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.654 -0.813 8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.788 0.203 11.457 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.632 -0.792 10.568 1.00 0.00 H new ATOM 39 N ALA A 3 7.842 4.218 5.586 1.00 0.00 N ATOM 40 CA ALA A 3 8.442 4.461 4.285 1.00 0.00 C ATOM 41 C ALA A 3 7.760 3.613 3.220 1.00 0.00 C ATOM 42 O ALA A 3 7.520 2.422 3.417 1.00 0.00 O ATOM 43 CB ALA A 3 9.934 4.176 4.313 1.00 0.00 C ATOM 0 H ALA A 3 8.363 3.573 6.180 1.00 0.00 H new ATOM 0 HA ALA A 3 8.302 5.513 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.359 4.366 3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.414 4.824 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.100 3.134 4.586 1.00 0.00 H new ATOM 49 N CYS A 4 7.447 4.225 2.094 1.00 0.00 N ATOM 50 CA CYS A 4 6.785 3.515 1.010 1.00 0.00 C ATOM 51 C CYS A 4 7.096 4.153 -0.337 1.00 0.00 C ATOM 52 O CYS A 4 6.936 5.361 -0.522 1.00 0.00 O ATOM 53 CB CYS A 4 5.267 3.494 1.230 1.00 0.00 C ATOM 54 SG CYS A 4 4.327 2.753 -0.147 1.00 0.00 S ATOM 0 H CYS A 4 7.638 5.209 1.904 1.00 0.00 H new ATOM 0 HA CYS A 4 7.163 2.493 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.050 2.940 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.919 4.515 1.386 1.00 0.00 H new ATOM 59 N PRO A 5 7.541 3.338 -1.304 1.00 0.00 N ATOM 60 CA PRO A 5 7.857 3.806 -2.649 1.00 0.00 C ATOM 61 C PRO A 5 6.585 4.031 -3.462 1.00 0.00 C ATOM 62 O PRO A 5 5.594 3.325 -3.278 1.00 0.00 O ATOM 63 CB PRO A 5 8.681 2.659 -3.232 1.00 0.00 C ATOM 64 CG PRO A 5 8.178 1.442 -2.536 1.00 0.00 C ATOM 65 CD PRO A 5 7.751 1.883 -1.161 1.00 0.00 C ATOM 0 HA PRO A 5 8.384 4.760 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.546 2.583 -4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.746 2.806 -3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.342 1.002 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.955 0.680 -2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.839 1.377 -0.844 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.514 1.661 -0.415 1.00 0.00 H new ATOM 73 N ARG A 6 6.607 5.016 -4.351 1.00 0.00 N ATOM 74 CA ARG A 6 5.442 5.313 -5.171 1.00 0.00 C ATOM 75 C ARG A 6 5.077 4.114 -6.040 1.00 0.00 C ATOM 76 O ARG A 6 5.832 3.722 -6.930 1.00 0.00 O ATOM 77 CB ARG A 6 5.694 6.549 -6.042 1.00 0.00 C ATOM 78 CG ARG A 6 4.533 6.900 -6.962 1.00 0.00 C ATOM 79 CD ARG A 6 3.234 7.074 -6.187 1.00 0.00 C ATOM 80 NE ARG A 6 2.115 7.421 -7.066 1.00 0.00 N ATOM 81 CZ ARG A 6 0.850 7.530 -6.656 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.533 7.268 -5.392 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.102 7.888 -7.514 1.00 0.00 N ATOM 0 H ARG A 6 7.413 5.618 -4.521 1.00 0.00 H new ATOM 0 HA ARG A 6 4.604 5.525 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.903 7.401 -5.395 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.586 6.381 -6.646 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.761 7.819 -7.501 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.409 6.115 -7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.004 6.152 -5.653 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.361 7.854 -5.436 1.00 0.00 H new ATOM 0 HE ARG A 6 2.315 7.590 -8.052 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.258 6.983 -4.733 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.435 7.352 -5.081 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.135 8.080 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.068 7.971 -7.198 1.00 0.00 H new ATOM 97 N ILE A 7 3.919 3.540 -5.762 1.00 0.00 N ATOM 98 CA ILE A 7 3.434 2.382 -6.488 1.00 0.00 C ATOM 99 C ILE A 7 1.909 2.422 -6.559 1.00 0.00 C ATOM 100 O ILE A 7 1.261 3.105 -5.765 1.00 0.00 O ATOM 101 CB ILE A 7 3.903 1.065 -5.813 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.636 -0.143 -6.722 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.219 0.881 -4.462 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.126 -1.456 -6.151 1.00 0.00 C ATOM 0 H ILE A 7 3.290 3.864 -5.027 1.00 0.00 H new ATOM 0 HA ILE A 7 3.845 2.409 -7.497 1.00 0.00 H new ATOM 0 HB ILE A 7 4.978 1.134 -5.649 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.565 -0.216 -6.909 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.117 0.026 -7.686 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.561 -0.048 -4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.468 1.719 -3.811 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.139 0.840 -4.604 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.902 -2.263 -6.849 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.203 -1.404 -5.990 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.627 -1.649 -5.202 1.00 0.00 H new ATOM 116 N LEU A 8 1.344 1.703 -7.513 1.00 0.00 N ATOM 117 CA LEU A 8 -0.098 1.655 -7.687 1.00 0.00 C ATOM 118 C LEU A 8 -0.573 0.210 -7.713 1.00 0.00 C ATOM 119 O LEU A 8 -0.773 -0.377 -8.773 1.00 0.00 O ATOM 120 CB LEU A 8 -0.507 2.385 -8.969 1.00 0.00 C ATOM 121 CG LEU A 8 -0.412 3.908 -8.891 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.290 4.509 -10.281 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.624 4.488 -8.177 1.00 0.00 C ATOM 0 H LEU A 8 1.866 1.140 -8.184 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.571 2.159 -6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.123 2.036 -9.787 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.532 2.110 -9.217 1.00 0.00 H new ATOM 0 HG LEU A 8 0.482 4.161 -8.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.224 5.594 -10.204 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.607 4.124 -10.766 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.166 4.240 -10.872 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.535 5.573 -8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.530 4.220 -8.721 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.676 4.087 -7.165 1.00 0.00 H new ATOM 135 N LYS A 9 -0.738 -0.359 -6.529 1.00 0.00 N ATOM 136 CA LYS A 9 -1.180 -1.736 -6.393 1.00 0.00 C ATOM 137 C LYS A 9 -2.328 -1.809 -5.399 1.00 0.00 C ATOM 138 O LYS A 9 -2.213 -1.294 -4.287 1.00 0.00 O ATOM 139 CB LYS A 9 0.012 -2.613 -5.959 1.00 0.00 C ATOM 140 CG LYS A 9 -0.347 -3.994 -5.419 1.00 0.00 C ATOM 141 CD LYS A 9 -0.445 -3.970 -3.903 1.00 0.00 C ATOM 142 CE LYS A 9 -0.404 -5.361 -3.288 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.656 -6.124 -3.519 1.00 0.00 N ATOM 0 H LYS A 9 -0.571 0.117 -5.643 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.546 -2.112 -7.348 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.677 -2.738 -6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.574 -2.078 -5.193 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.296 -4.321 -5.844 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.407 -4.718 -5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.374 -3.375 -3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.372 -3.476 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.437 -5.914 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.228 -5.275 -2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.093 -6.359 -2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.315 -5.548 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.438 -7.001 -4.034 1.00 0.00 H new ATOM 157 N LYS A 10 -3.430 -2.441 -5.804 1.00 0.00 N ATOM 158 CA LYS A 10 -4.589 -2.574 -4.930 1.00 0.00 C ATOM 159 C LYS A 10 -4.233 -3.411 -3.719 1.00 0.00 C ATOM 160 O LYS A 10 -3.733 -4.529 -3.850 1.00 0.00 O ATOM 161 CB LYS A 10 -5.784 -3.183 -5.665 1.00 0.00 C ATOM 162 CG LYS A 10 -6.506 -2.191 -6.560 1.00 0.00 C ATOM 163 CD LYS A 10 -7.820 -2.750 -7.079 1.00 0.00 C ATOM 164 CE LYS A 10 -8.826 -2.930 -5.952 1.00 0.00 C ATOM 165 NZ LYS A 10 -10.140 -3.417 -6.450 1.00 0.00 N ATOM 0 H LYS A 10 -3.542 -2.865 -6.725 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.878 -1.575 -4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.441 -4.024 -6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.487 -3.581 -4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.696 -1.272 -6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.865 -1.928 -7.402 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.231 -2.079 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.643 -3.708 -7.568 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.430 -3.637 -5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.964 -1.981 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.796 -3.526 -5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.531 -2.731 -7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.014 -4.335 -6.922 1.00 0.00 H new ATOM 179 N CYS A 11 -4.456 -2.845 -2.554 1.00 0.00 N ATOM 180 CA CYS A 11 -4.129 -3.497 -1.303 1.00 0.00 C ATOM 181 C CYS A 11 -5.320 -4.203 -0.672 1.00 0.00 C ATOM 182 O CYS A 11 -6.456 -3.737 -0.743 1.00 0.00 O ATOM 183 CB CYS A 11 -3.584 -2.466 -0.324 1.00 0.00 C ATOM 184 SG CYS A 11 -4.680 -1.034 -0.076 1.00 0.00 S ATOM 0 H CYS A 11 -4.870 -1.919 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.382 -4.259 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.410 -2.949 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.617 -2.113 -0.683 1.00 0.00 H new ATOM 189 N ARG A 12 -5.028 -5.325 -0.036 1.00 0.00 N ATOM 190 CA ARG A 12 -6.031 -6.110 0.660 1.00 0.00 C ATOM 191 C ARG A 12 -5.839 -5.925 2.166 1.00 0.00 C ATOM 192 O ARG A 12 -6.697 -6.277 2.973 1.00 0.00 O ATOM 193 CB ARG A 12 -5.905 -7.586 0.278 1.00 0.00 C ATOM 194 CG ARG A 12 -6.130 -7.847 -1.203 1.00 0.00 C ATOM 195 CD ARG A 12 -5.776 -9.275 -1.584 1.00 0.00 C ATOM 196 NE ARG A 12 -4.337 -9.525 -1.493 1.00 0.00 N ATOM 197 CZ ARG A 12 -3.763 -10.707 -1.716 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.506 -11.764 -2.033 1.00 0.00 N ATOM 199 NH2 ARG A 12 -2.446 -10.823 -1.619 1.00 0.00 N ATOM 0 H ARG A 12 -4.088 -5.717 0.012 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.028 -5.774 0.377 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.913 -7.942 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.625 -8.166 0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.173 -7.652 -1.452 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.527 -7.154 -1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.306 -9.967 -0.930 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.115 -9.474 -2.601 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.733 -8.742 -1.242 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.519 -11.672 -2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.062 -12.667 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.879 -10.011 -1.375 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.000 -11.724 -1.788 1.00 0.00 H new ATOM 213 N ARG A 13 -4.679 -5.362 2.509 1.00 0.00 N ATOM 214 CA ARG A 13 -4.270 -5.082 3.885 1.00 0.00 C ATOM 215 C ARG A 13 -2.852 -4.540 3.855 1.00 0.00 C ATOM 216 O ARG A 13 -2.178 -4.658 2.833 1.00 0.00 O ATOM 217 CB ARG A 13 -4.334 -6.332 4.778 1.00 0.00 C ATOM 218 CG ARG A 13 -3.656 -7.561 4.188 1.00 0.00 C ATOM 219 CD ARG A 13 -3.865 -8.791 5.064 1.00 0.00 C ATOM 220 NE ARG A 13 -3.081 -8.738 6.301 1.00 0.00 N ATOM 221 CZ ARG A 13 -3.161 -9.645 7.279 1.00 0.00 C ATOM 222 NH1 ARG A 13 -4.029 -10.648 7.191 1.00 0.00 N ATOM 223 NH2 ARG A 13 -2.370 -9.540 8.342 1.00 0.00 N ATOM 0 H ARG A 13 -3.981 -5.082 1.820 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.959 -4.354 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.871 -6.102 5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.379 -6.569 4.977 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.052 -7.752 3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.589 -7.370 4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.923 -8.882 5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.592 -9.684 4.502 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.433 -7.960 6.423 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.636 -10.727 6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.088 -11.339 7.939 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.705 -8.769 8.409 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.428 -10.230 9.091 1.00 0.00 H new ATOM 237 N ASP A 14 -2.399 -3.944 4.950 1.00 0.00 N ATOM 238 CA ASP A 14 -1.044 -3.384 5.001 1.00 0.00 C ATOM 239 C ASP A 14 -0.008 -4.467 4.734 1.00 0.00 C ATOM 240 O ASP A 14 0.987 -4.232 4.062 1.00 0.00 O ATOM 241 CB ASP A 14 -0.745 -2.724 6.348 1.00 0.00 C ATOM 242 CG ASP A 14 -1.703 -1.606 6.685 1.00 0.00 C ATOM 243 OD1 ASP A 14 -1.983 -0.776 5.799 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.152 -1.552 7.846 1.00 0.00 O ATOM 0 H ASP A 14 -2.938 -3.834 5.809 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.989 -2.619 4.226 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.786 -3.479 7.133 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.272 -2.332 6.336 1.00 0.00 H new ATOM 249 N SER A 15 -0.263 -5.660 5.264 1.00 0.00 N ATOM 250 CA SER A 15 0.635 -6.798 5.085 1.00 0.00 C ATOM 251 C SER A 15 0.719 -7.205 3.612 1.00 0.00 C ATOM 252 O SER A 15 1.666 -7.861 3.189 1.00 0.00 O ATOM 253 CB SER A 15 0.134 -7.974 5.920 1.00 0.00 C ATOM 254 OG SER A 15 -0.380 -7.522 7.167 1.00 0.00 O ATOM 0 H SER A 15 -1.090 -5.865 5.825 1.00 0.00 H new ATOM 0 HA SER A 15 1.633 -6.509 5.414 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.642 -8.510 5.374 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.948 -8.679 6.090 1.00 0.00 H new ATOM 0 HG SER A 15 0.128 -7.932 7.898 1.00 0.00 H new ATOM 260 N ASP A 16 -0.288 -6.801 2.845 1.00 0.00 N ATOM 261 CA ASP A 16 -0.358 -7.097 1.418 1.00 0.00 C ATOM 262 C ASP A 16 0.461 -6.066 0.637 1.00 0.00 C ATOM 263 O ASP A 16 0.799 -6.260 -0.531 1.00 0.00 O ATOM 264 CB ASP A 16 -1.827 -7.091 0.979 1.00 0.00 C ATOM 265 CG ASP A 16 -2.034 -7.372 -0.494 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.583 -8.424 -0.983 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.701 -6.557 -1.162 1.00 0.00 O ATOM 0 H ASP A 16 -1.078 -6.259 3.195 1.00 0.00 H new ATOM 0 HA ASP A 16 0.062 -8.082 1.215 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.371 -7.836 1.560 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.262 -6.120 1.217 1.00 0.00 H new ATOM 272 N CYS A 17 0.781 -4.971 1.314 1.00 0.00 N ATOM 273 CA CYS A 17 1.567 -3.894 0.735 1.00 0.00 C ATOM 274 C CYS A 17 3.056 -4.122 0.986 1.00 0.00 C ATOM 275 O CYS A 17 3.451 -4.572 2.059 1.00 0.00 O ATOM 276 CB CYS A 17 1.116 -2.557 1.327 1.00 0.00 C ATOM 277 SG CYS A 17 -0.530 -2.030 0.767 1.00 0.00 S ATOM 0 H CYS A 17 0.502 -4.806 2.281 1.00 0.00 H new ATOM 0 HA CYS A 17 1.409 -3.875 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.113 -2.633 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.843 -1.789 1.063 1.00 0.00 H new ATOM 282 N PRO A 18 3.907 -3.824 -0.011 1.00 0.00 N ATOM 283 CA PRO A 18 5.357 -4.010 0.108 1.00 0.00 C ATOM 284 C PRO A 18 6.002 -3.046 1.102 1.00 0.00 C ATOM 285 O PRO A 18 5.593 -1.890 1.224 1.00 0.00 O ATOM 286 CB PRO A 18 5.871 -3.738 -1.306 1.00 0.00 C ATOM 287 CG PRO A 18 4.835 -2.863 -1.927 1.00 0.00 C ATOM 288 CD PRO A 18 3.522 -3.292 -1.331 1.00 0.00 C ATOM 0 HA PRO A 18 5.601 -5.003 0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.843 -3.246 -1.285 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.994 -4.664 -1.867 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.034 -1.812 -1.717 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.827 -2.976 -3.011 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.829 -2.456 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.031 -4.049 -1.942 1.00 0.00 H new ATOM 296 N GLY A 19 7.015 -3.532 1.809 1.00 0.00 N ATOM 297 CA GLY A 19 7.708 -2.711 2.784 1.00 0.00 C ATOM 298 C GLY A 19 6.779 -2.195 3.862 1.00 0.00 C ATOM 299 O GLY A 19 6.016 -2.960 4.448 1.00 0.00 O ATOM 0 H GLY A 19 7.370 -4.484 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.507 -3.293 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.178 -1.868 2.278 1.00 0.00 H new ATOM 303 N GLU A 20 6.831 -0.895 4.114 1.00 0.00 N ATOM 304 CA GLU A 20 5.976 -0.288 5.117 1.00 0.00 C ATOM 305 C GLU A 20 4.777 0.392 4.471 1.00 0.00 C ATOM 306 O GLU A 20 4.105 1.203 5.108 1.00 0.00 O ATOM 307 CB GLU A 20 6.745 0.741 5.938 1.00 0.00 C ATOM 308 CG GLU A 20 7.897 0.175 6.742 1.00 0.00 C ATOM 309 CD GLU A 20 8.477 1.208 7.683 1.00 0.00 C ATOM 310 OE1 GLU A 20 8.885 2.287 7.199 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.500 0.954 8.903 1.00 0.00 O ATOM 0 H GLU A 20 7.455 -0.244 3.638 1.00 0.00 H new ATOM 0 HA GLU A 20 5.628 -1.087 5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.131 1.508 5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.052 1.234 6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.554 -0.687 7.314 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.675 -0.180 6.065 1.00 0.00 H new ATOM 318 N CYS A 21 4.506 0.060 3.214 1.00 0.00 N ATOM 319 CA CYS A 21 3.376 0.649 2.510 1.00 0.00 C ATOM 320 C CYS A 21 2.078 0.315 3.232 1.00 0.00 C ATOM 321 O CYS A 21 1.908 -0.791 3.751 1.00 0.00 O ATOM 322 CB CYS A 21 3.323 0.165 1.061 1.00 0.00 C ATOM 323 SG CYS A 21 4.692 0.765 0.024 1.00 0.00 S ATOM 0 H CYS A 21 5.049 -0.608 2.666 1.00 0.00 H new ATOM 0 HA CYS A 21 3.504 1.731 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.327 -0.925 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.380 0.483 0.618 1.00 0.00 H new ATOM 328 N ILE A 22 1.178 1.277 3.285 1.00 0.00 N ATOM 329 CA ILE A 22 -0.091 1.092 3.961 1.00 0.00 C ATOM 330 C ILE A 22 -1.240 1.064 2.971 1.00 0.00 C ATOM 331 O ILE A 22 -1.171 1.666 1.894 1.00 0.00 O ATOM 332 CB ILE A 22 -0.361 2.191 5.010 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.360 3.577 4.358 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.670 2.122 6.123 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.690 4.706 5.312 1.00 0.00 C ATOM 0 H ILE A 22 1.303 2.199 2.866 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.024 0.133 4.474 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.348 2.021 5.440 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.621 3.760 3.920 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.081 3.583 3.540 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.467 2.903 6.856 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.617 1.147 6.608 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.666 2.266 5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.669 5.654 4.775 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.683 4.549 5.732 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.045 4.729 6.117 1.00 0.00 H new ATOM 347 N CYS A 23 -2.297 0.375 3.348 1.00 0.00 N ATOM 348 CA CYS A 23 -3.476 0.277 2.513 1.00 0.00 C ATOM 349 C CYS A 23 -4.289 1.560 2.661 1.00 0.00 C ATOM 350 O CYS A 23 -5.040 1.721 3.623 1.00 0.00 O ATOM 351 CB CYS A 23 -4.300 -0.949 2.917 1.00 0.00 C ATOM 352 SG CYS A 23 -5.572 -1.421 1.704 1.00 0.00 S ATOM 0 H CYS A 23 -2.364 -0.128 4.233 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.190 0.157 1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.626 -1.793 3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.782 -0.750 3.874 1.00 0.00 H new ATOM 357 N LYS A 24 -4.102 2.497 1.736 1.00 0.00 N ATOM 358 CA LYS A 24 -4.803 3.770 1.824 1.00 0.00 C ATOM 359 C LYS A 24 -6.254 3.675 1.334 1.00 0.00 C ATOM 360 O LYS A 24 -6.678 2.661 0.783 1.00 0.00 O ATOM 361 CB LYS A 24 -4.022 4.891 1.123 1.00 0.00 C ATOM 362 CG LYS A 24 -3.773 4.680 -0.355 1.00 0.00 C ATOM 363 CD LYS A 24 -3.141 5.910 -1.003 1.00 0.00 C ATOM 364 CE LYS A 24 -1.665 6.070 -0.653 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.446 6.449 0.771 1.00 0.00 N ATOM 0 H LYS A 24 -3.482 2.401 0.931 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.859 4.031 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.566 5.826 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.061 5.009 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.119 3.819 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.715 4.450 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.247 5.840 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.683 6.801 -0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.144 5.135 -0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.224 6.830 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.905 7.336 0.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.365 6.580 1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.915 5.696 1.253 1.00 0.00 H new ATOM 379 N GLY A 25 -7.007 4.742 1.601 1.00 0.00 N ATOM 380 CA GLY A 25 -8.428 4.820 1.276 1.00 0.00 C ATOM 381 C GLY A 25 -8.814 4.451 -0.144 1.00 0.00 C ATOM 382 O GLY A 25 -9.886 3.892 -0.359 1.00 0.00 O ATOM 0 H GLY A 25 -6.644 5.582 2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.971 4.167 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.768 5.837 1.470 1.00 0.00 H new ATOM 386 N ASN A 26 -7.979 4.778 -1.121 1.00 0.00 N ATOM 387 CA ASN A 26 -8.317 4.471 -2.519 1.00 0.00 C ATOM 388 C ASN A 26 -8.085 2.995 -2.849 1.00 0.00 C ATOM 389 O ASN A 26 -8.179 2.586 -4.007 1.00 0.00 O ATOM 390 CB ASN A 26 -7.541 5.366 -3.496 1.00 0.00 C ATOM 391 CG ASN A 26 -6.131 4.878 -3.763 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.315 4.780 -2.856 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.838 4.574 -5.017 1.00 0.00 N ATOM 0 H ASN A 26 -7.082 5.245 -0.986 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.381 4.678 -2.637 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.085 5.420 -4.439 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.498 6.379 -3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.903 4.244 -5.257 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.547 4.670 -5.744 1.00 0.00 H new ATOM 400 N GLY A 27 -7.804 2.199 -1.823 1.00 0.00 N ATOM 401 CA GLY A 27 -7.584 0.779 -2.008 1.00 0.00 C ATOM 402 C GLY A 27 -6.264 0.465 -2.680 1.00 0.00 C ATOM 403 O GLY A 27 -6.113 -0.585 -3.305 1.00 0.00 O ATOM 0 H GLY A 27 -7.724 2.518 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.618 0.283 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.397 0.366 -2.606 1.00 0.00 H new ATOM 407 N TYR A 28 -5.300 1.360 -2.534 1.00 0.00 N ATOM 408 CA TYR A 28 -3.977 1.161 -3.111 1.00 0.00 C ATOM 409 C TYR A 28 -2.916 1.257 -2.035 1.00 0.00 C ATOM 410 O TYR A 28 -3.132 1.844 -0.972 1.00 0.00 O ATOM 411 CB TYR A 28 -3.658 2.174 -4.217 1.00 0.00 C ATOM 412 CG TYR A 28 -4.192 1.809 -5.585 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.472 1.297 -5.750 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.406 1.978 -6.719 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.952 0.962 -6.997 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.882 1.646 -7.971 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.155 1.138 -8.106 1.00 0.00 C ATOM 418 OH TYR A 28 -5.634 0.805 -9.351 1.00 0.00 O ATOM 0 H TYR A 28 -5.408 2.234 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.978 0.166 -3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.065 3.144 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.576 2.289 -4.284 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.103 1.159 -4.885 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.407 2.375 -6.619 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.950 0.563 -7.104 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.258 1.784 -8.842 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.948 0.991 -10.026 1.00 0.00 H new ATOM 428 N CYS A 29 -1.775 0.681 -2.323 1.00 0.00 N ATOM 429 CA CYS A 29 -0.661 0.693 -1.396 1.00 0.00 C ATOM 430 C CYS A 29 0.090 2.012 -1.469 1.00 0.00 C ATOM 431 O CYS A 29 0.568 2.404 -2.535 1.00 0.00 O ATOM 432 CB CYS A 29 0.286 -0.465 -1.703 1.00 0.00 C ATOM 433 SG CYS A 29 -0.385 -2.098 -1.257 1.00 0.00 S ATOM 0 H CYS A 29 -1.589 0.193 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.054 0.578 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.522 -0.457 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.223 -0.308 -1.168 1.00 0.00 H new ATOM 438 N GLY A 30 0.192 2.693 -0.339 1.00 0.00 N ATOM 439 CA GLY A 30 0.893 3.952 -0.295 1.00 0.00 C ATOM 440 C GLY A 30 1.132 4.401 1.125 1.00 0.00 C ATOM 441 O GLY A 30 1.561 3.567 1.942 1.00 0.00 O ATOM 442 OXT GLY A 30 0.851 5.579 1.430 1.00 0.00 O ATOM 0 H GLY A 30 -0.202 2.392 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.847 3.857 -0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.316 4.710 -0.825 1.00 0.00 H new TER 446 GLY A 30