USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 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= -0.0177 (180deg=-0.0177) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 2.16 (180deg=1.52) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0.969 (180deg=0.667) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0421 USER MOD Single : A 24 LYS NZ :NH3+ -126:sc=-0.00563 (180deg=-3.11!) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.41! C(o=-4.2!,f=-2.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.710 8.410 8.128 1.00 0.00 N HETATM 2 CA PCA A 1 6.053 8.195 8.648 1.00 0.00 C HETATM 3 CB PCA A 1 5.827 7.975 10.152 1.00 0.00 C HETATM 4 CG PCA A 1 4.328 8.090 10.389 1.00 0.00 C HETATM 5 CD PCA A 1 3.745 8.361 9.024 1.00 0.00 C HETATM 6 OE PCA A 1 2.520 8.493 8.850 1.00 0.00 O HETATM 7 C PCA A 1 6.707 6.980 8.006 1.00 0.00 C HETATM 8 O PCA A 1 7.920 6.945 7.817 1.00 0.00 O HETATM 0 H2 PCA A 1 4.290 9.245 8.585 1.00 0.00 H new HETATM 0 HA PCA A 1 6.724 9.028 8.438 1.00 0.00 H new HETATM 0 HB2 PCA A 1 6.194 6.996 10.460 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.370 8.717 10.738 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.923 7.173 10.818 1.00 0.00 H new HETATM 0 HG3 PCA A 1 4.098 8.896 11.085 1.00 0.00 H new ATOM 15 N ARG A 2 5.886 5.993 7.671 1.00 0.00 N ATOM 16 CA ARG A 2 6.367 4.770 7.043 1.00 0.00 C ATOM 17 C ARG A 2 6.834 5.044 5.619 1.00 0.00 C ATOM 18 O ARG A 2 6.199 5.804 4.885 1.00 0.00 O ATOM 19 CB ARG A 2 5.270 3.707 7.038 1.00 0.00 C ATOM 20 CG ARG A 2 4.897 3.211 8.423 1.00 0.00 C ATOM 21 CD ARG A 2 6.068 2.524 9.108 1.00 0.00 C ATOM 22 NE ARG A 2 5.720 2.056 10.451 1.00 0.00 N ATOM 23 CZ ARG A 2 6.568 1.417 11.263 1.00 0.00 C ATOM 24 NH1 ARG A 2 7.799 1.128 10.860 1.00 0.00 N ATOM 25 NH2 ARG A 2 6.171 1.052 12.480 1.00 0.00 N ATOM 0 H ARG A 2 4.878 6.017 7.825 1.00 0.00 H new ATOM 0 HA ARG A 2 7.214 4.401 7.621 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.382 4.116 6.556 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.599 2.861 6.435 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.560 4.050 9.032 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.061 2.516 8.348 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.397 1.679 8.503 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.908 3.216 9.171 1.00 0.00 H new ATOM 0 HE ARG A 2 4.773 2.228 10.788 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.105 1.394 9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.439 0.640 11.486 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.222 1.260 12.791 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.816 0.564 13.102 1.00 0.00 H new ATOM 39 N ALA A 3 7.941 4.430 5.237 1.00 0.00 N ATOM 40 CA ALA A 3 8.486 4.611 3.904 1.00 0.00 C ATOM 41 C ALA A 3 7.756 3.742 2.891 1.00 0.00 C ATOM 42 O ALA A 3 7.517 2.557 3.126 1.00 0.00 O ATOM 43 CB ALA A 3 9.974 4.307 3.882 1.00 0.00 C ATOM 0 H ALA A 3 8.480 3.801 5.833 1.00 0.00 H new ATOM 0 HA ALA A 3 8.341 5.655 3.627 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.360 4.450 2.873 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.493 4.978 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.139 3.275 4.191 1.00 0.00 H new ATOM 49 N CYS A 4 7.412 4.332 1.762 1.00 0.00 N ATOM 50 CA CYS A 4 6.713 3.612 0.712 1.00 0.00 C ATOM 51 C CYS A 4 6.948 4.274 -0.641 1.00 0.00 C ATOM 52 O CYS A 4 6.802 5.490 -0.782 1.00 0.00 O ATOM 53 CB CYS A 4 5.207 3.554 1.008 1.00 0.00 C ATOM 54 SG CYS A 4 4.234 2.702 -0.277 1.00 0.00 S ATOM 0 H CYS A 4 7.605 5.310 1.547 1.00 0.00 H new ATOM 0 HA CYS A 4 7.106 2.596 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.053 3.048 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.830 4.570 1.122 1.00 0.00 H new ATOM 59 N PRO A 5 7.318 3.478 -1.657 1.00 0.00 N ATOM 60 CA PRO A 5 7.559 3.982 -3.006 1.00 0.00 C ATOM 61 C PRO A 5 6.257 4.382 -3.691 1.00 0.00 C ATOM 62 O PRO A 5 5.194 3.846 -3.377 1.00 0.00 O ATOM 63 CB PRO A 5 8.204 2.794 -3.723 1.00 0.00 C ATOM 64 CG PRO A 5 7.698 1.595 -2.998 1.00 0.00 C ATOM 65 CD PRO A 5 7.515 2.019 -1.567 1.00 0.00 C ATOM 0 HA PRO A 5 8.181 4.877 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.924 2.767 -4.776 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.292 2.851 -3.684 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.757 1.250 -3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.404 0.768 -3.072 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.657 1.526 -1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.386 1.769 -0.961 1.00 0.00 H new ATOM 73 N ARG A 6 6.337 5.325 -4.621 1.00 0.00 N ATOM 74 CA ARG A 6 5.155 5.790 -5.342 1.00 0.00 C ATOM 75 C ARG A 6 4.694 4.747 -6.365 1.00 0.00 C ATOM 76 O ARG A 6 4.739 4.971 -7.574 1.00 0.00 O ATOM 77 CB ARG A 6 5.438 7.137 -6.020 1.00 0.00 C ATOM 78 CG ARG A 6 4.215 7.777 -6.665 1.00 0.00 C ATOM 79 CD ARG A 6 3.077 7.946 -5.668 1.00 0.00 C ATOM 80 NE ARG A 6 1.878 8.521 -6.286 1.00 0.00 N ATOM 81 CZ ARG A 6 1.768 9.793 -6.683 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.763 10.652 -6.473 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.653 10.208 -7.278 1.00 0.00 N ATOM 0 H ARG A 6 7.206 5.784 -4.895 1.00 0.00 H new ATOM 0 HA ARG A 6 4.347 5.931 -4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.848 7.825 -5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.205 6.994 -6.782 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.487 8.750 -7.075 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.879 7.161 -7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.830 6.977 -5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.405 8.588 -4.850 1.00 0.00 H new ATOM 0 HE ARG A 6 1.073 7.909 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.615 10.341 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.673 11.621 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.117 9.556 -7.431 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.568 11.178 -7.581 1.00 0.00 H new ATOM 97 N ILE A 7 4.258 3.608 -5.858 1.00 0.00 N ATOM 98 CA ILE A 7 3.784 2.520 -6.693 1.00 0.00 C ATOM 99 C ILE A 7 2.261 2.433 -6.617 1.00 0.00 C ATOM 100 O ILE A 7 1.641 3.034 -5.738 1.00 0.00 O ATOM 101 CB ILE A 7 4.419 1.169 -6.270 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.108 0.071 -7.295 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.938 0.755 -4.886 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.630 0.367 -8.686 1.00 0.00 C ATOM 0 H ILE A 7 4.223 3.412 -4.858 1.00 0.00 H new ATOM 0 HA ILE A 7 4.083 2.724 -7.721 1.00 0.00 H new ATOM 0 HB ILE A 7 5.500 1.305 -6.233 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.538 -0.869 -6.948 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.028 -0.071 -7.345 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.396 -0.195 -4.611 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.219 1.518 -4.160 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.854 0.645 -4.895 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.371 -0.454 -9.354 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.181 1.289 -9.054 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.714 0.479 -8.652 1.00 0.00 H new ATOM 116 N LEU A 8 1.663 1.693 -7.532 1.00 0.00 N ATOM 117 CA LEU A 8 0.220 1.537 -7.554 1.00 0.00 C ATOM 118 C LEU A 8 -0.158 0.064 -7.606 1.00 0.00 C ATOM 119 O LEU A 8 -0.038 -0.588 -8.640 1.00 0.00 O ATOM 120 CB LEU A 8 -0.381 2.288 -8.744 1.00 0.00 C ATOM 121 CG LEU A 8 -0.361 3.811 -8.614 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.593 4.468 -9.964 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.406 4.283 -7.613 1.00 0.00 C ATOM 0 H LEU A 8 2.155 1.190 -8.271 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.186 1.963 -6.637 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.163 2.007 -9.646 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.412 1.962 -8.879 1.00 0.00 H new ATOM 0 HG LEU A 8 0.623 4.104 -8.249 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.575 5.552 -9.849 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.192 4.163 -10.657 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.562 4.161 -10.356 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.373 5.370 -7.538 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.396 3.973 -7.947 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.199 3.845 -6.637 1.00 0.00 H new ATOM 135 N LYS A 9 -0.613 -0.445 -6.475 1.00 0.00 N ATOM 136 CA LYS A 9 -1.018 -1.834 -6.356 1.00 0.00 C ATOM 137 C LYS A 9 -2.164 -1.930 -5.359 1.00 0.00 C ATOM 138 O LYS A 9 -2.074 -1.385 -4.260 1.00 0.00 O ATOM 139 CB LYS A 9 0.194 -2.684 -5.922 1.00 0.00 C ATOM 140 CG LYS A 9 -0.136 -4.073 -5.386 1.00 0.00 C ATOM 141 CD LYS A 9 -0.298 -4.038 -3.876 1.00 0.00 C ATOM 142 CE LYS A 9 -0.171 -5.412 -3.243 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.341 -6.283 -3.520 1.00 0.00 N ATOM 0 H LYS A 9 -0.712 0.093 -5.614 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.368 -2.218 -7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.864 -2.793 -6.775 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.742 -2.138 -5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.053 -4.438 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.656 -4.771 -5.656 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.454 -3.374 -3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.272 -3.617 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.732 -5.896 -3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.053 -5.301 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.249 -7.169 -2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.213 -5.794 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.381 -6.498 -4.537 1.00 0.00 H new ATOM 157 N LYS A 10 -3.246 -2.599 -5.748 1.00 0.00 N ATOM 158 CA LYS A 10 -4.399 -2.733 -4.867 1.00 0.00 C ATOM 159 C LYS A 10 -4.071 -3.607 -3.673 1.00 0.00 C ATOM 160 O LYS A 10 -3.517 -4.698 -3.814 1.00 0.00 O ATOM 161 CB LYS A 10 -5.617 -3.295 -5.597 1.00 0.00 C ATOM 162 CG LYS A 10 -6.433 -2.236 -6.317 1.00 0.00 C ATOM 163 CD LYS A 10 -7.904 -2.613 -6.389 1.00 0.00 C ATOM 164 CE LYS A 10 -8.702 -1.999 -5.240 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.161 -2.373 -3.900 1.00 0.00 N ATOM 0 H LYS A 10 -3.347 -3.051 -6.657 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.646 -1.730 -4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.286 -4.041 -6.320 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.256 -3.809 -4.879 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.327 -1.282 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.043 -2.099 -7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.319 -2.279 -7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.003 -3.698 -6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.698 -0.914 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.741 -2.322 -5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.821 -2.060 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.046 -3.405 -3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.239 -1.914 -3.758 1.00 0.00 H new ATOM 179 N CYS A 11 -4.406 -3.106 -2.503 1.00 0.00 N ATOM 180 CA CYS A 11 -4.149 -3.804 -1.263 1.00 0.00 C ATOM 181 C CYS A 11 -5.437 -4.295 -0.620 1.00 0.00 C ATOM 182 O CYS A 11 -6.492 -3.667 -0.751 1.00 0.00 O ATOM 183 CB CYS A 11 -3.429 -2.869 -0.298 1.00 0.00 C ATOM 184 SG CYS A 11 -4.233 -1.243 -0.125 1.00 0.00 S ATOM 0 H CYS A 11 -4.865 -2.202 -2.386 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.529 -4.672 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.373 -3.344 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.405 -2.724 -0.641 1.00 0.00 H new ATOM 189 N ARG A 12 -5.337 -5.408 0.086 1.00 0.00 N ATOM 190 CA ARG A 12 -6.471 -5.981 0.791 1.00 0.00 C ATOM 191 C ARG A 12 -6.194 -5.874 2.290 1.00 0.00 C ATOM 192 O ARG A 12 -6.974 -6.328 3.129 1.00 0.00 O ATOM 193 CB ARG A 12 -6.683 -7.442 0.372 1.00 0.00 C ATOM 194 CG ARG A 12 -5.702 -8.417 1.004 1.00 0.00 C ATOM 195 CD ARG A 12 -5.535 -9.668 0.161 1.00 0.00 C ATOM 196 NE ARG A 12 -4.616 -9.445 -0.954 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.292 -10.366 -1.856 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.882 -11.558 -1.844 1.00 0.00 N ATOM 199 NH2 ARG A 12 -3.374 -10.089 -2.774 1.00 0.00 N ATOM 0 H ARG A 12 -4.471 -5.938 0.187 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.384 -5.440 0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.697 -7.741 0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.602 -7.513 -0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.735 -7.931 1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.052 -8.692 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.162 -10.481 0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.506 -9.981 -0.223 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.195 -8.520 -1.046 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.588 -11.770 -1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.628 -12.260 -2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.922 -9.174 -2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.120 -10.791 -3.469 1.00 0.00 H new ATOM 213 N ARG A 13 -5.045 -5.259 2.584 1.00 0.00 N ATOM 214 CA ARG A 13 -4.548 -5.027 3.938 1.00 0.00 C ATOM 215 C ARG A 13 -3.120 -4.520 3.854 1.00 0.00 C ATOM 216 O ARG A 13 -2.477 -4.670 2.818 1.00 0.00 O ATOM 217 CB ARG A 13 -4.587 -6.294 4.802 1.00 0.00 C ATOM 218 CG ARG A 13 -3.958 -7.518 4.155 1.00 0.00 C ATOM 219 CD ARG A 13 -4.216 -8.766 4.983 1.00 0.00 C ATOM 220 NE ARG A 13 -5.648 -8.986 5.203 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.148 -9.975 5.945 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.337 -10.843 6.541 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.465 -10.092 6.092 1.00 0.00 N ATOM 0 H ARG A 13 -4.419 -4.899 1.864 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.198 -4.292 4.412 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.075 -6.093 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.625 -6.520 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.364 -7.652 3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.884 -7.365 4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.788 -9.632 4.478 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.710 -8.676 5.944 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.304 -8.342 4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.327 -10.755 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.725 -11.597 7.107 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.090 -9.426 5.638 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.850 -10.848 6.659 1.00 0.00 H new ATOM 237 N ASP A 14 -2.632 -3.925 4.932 1.00 0.00 N ATOM 238 CA ASP A 14 -1.266 -3.394 4.969 1.00 0.00 C ATOM 239 C ASP A 14 -0.252 -4.495 4.686 1.00 0.00 C ATOM 240 O ASP A 14 0.765 -4.263 4.046 1.00 0.00 O ATOM 241 CB ASP A 14 -0.967 -2.742 6.320 1.00 0.00 C ATOM 242 CG ASP A 14 -1.803 -1.503 6.568 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.550 -1.098 5.651 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.715 -0.940 7.674 1.00 0.00 O ATOM 0 H ASP A 14 -3.157 -3.795 5.797 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.184 -2.633 4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.150 -3.464 7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.090 -2.478 6.366 1.00 0.00 H new ATOM 249 N SER A 15 -0.553 -5.701 5.158 1.00 0.00 N ATOM 250 CA SER A 15 0.312 -6.860 4.955 1.00 0.00 C ATOM 251 C SER A 15 0.457 -7.185 3.465 1.00 0.00 C ATOM 252 O SER A 15 1.446 -7.775 3.038 1.00 0.00 O ATOM 253 CB SER A 15 -0.276 -8.060 5.691 1.00 0.00 C ATOM 254 OG SER A 15 -0.900 -7.647 6.897 1.00 0.00 O ATOM 0 H SER A 15 -1.400 -5.903 5.690 1.00 0.00 H new ATOM 0 HA SER A 15 1.302 -6.630 5.349 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.002 -8.565 5.054 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.511 -8.781 5.911 1.00 0.00 H new ATOM 0 HG SER A 15 -1.274 -8.428 7.356 1.00 0.00 H new ATOM 260 N ASP A 16 -0.546 -6.786 2.689 1.00 0.00 N ATOM 261 CA ASP A 16 -0.563 -7.010 1.243 1.00 0.00 C ATOM 262 C ASP A 16 0.369 -6.007 0.560 1.00 0.00 C ATOM 263 O ASP A 16 0.795 -6.190 -0.578 1.00 0.00 O ATOM 264 CB ASP A 16 -2.003 -6.847 0.731 1.00 0.00 C ATOM 265 CG ASP A 16 -2.233 -7.292 -0.708 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.325 -7.854 -1.344 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.359 -7.093 -1.206 1.00 0.00 O ATOM 0 H ASP A 16 -1.370 -6.299 3.042 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.215 -8.017 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.669 -7.414 1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.287 -5.798 0.820 1.00 0.00 H new ATOM 272 N CYS A 17 0.677 -4.939 1.278 1.00 0.00 N ATOM 273 CA CYS A 17 1.546 -3.889 0.777 1.00 0.00 C ATOM 274 C CYS A 17 3.012 -4.171 1.085 1.00 0.00 C ATOM 275 O CYS A 17 3.356 -4.625 2.174 1.00 0.00 O ATOM 276 CB CYS A 17 1.120 -2.551 1.373 1.00 0.00 C ATOM 277 SG CYS A 17 -0.470 -1.951 0.733 1.00 0.00 S ATOM 0 H CYS A 17 0.331 -4.777 2.224 1.00 0.00 H new ATOM 0 HA CYS A 17 1.449 -3.853 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.054 -2.649 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.890 -1.808 1.167 1.00 0.00 H new ATOM 282 N PRO A 18 3.900 -3.914 0.110 1.00 0.00 N ATOM 283 CA PRO A 18 5.339 -4.148 0.263 1.00 0.00 C ATOM 284 C PRO A 18 6.024 -3.127 1.176 1.00 0.00 C ATOM 285 O PRO A 18 5.645 -1.954 1.218 1.00 0.00 O ATOM 286 CB PRO A 18 5.868 -4.025 -1.168 1.00 0.00 C ATOM 287 CG PRO A 18 4.903 -3.120 -1.854 1.00 0.00 C ATOM 288 CD PRO A 18 3.562 -3.384 -1.227 1.00 0.00 C ATOM 0 HA PRO A 18 5.539 -5.111 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.877 -3.612 -1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.915 -4.998 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.192 -2.076 -1.730 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.878 -3.318 -2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.966 -2.474 -1.158 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.983 -4.102 -1.808 1.00 0.00 H new ATOM 296 N GLY A 19 7.041 -3.585 1.899 1.00 0.00 N ATOM 297 CA GLY A 19 7.776 -2.713 2.796 1.00 0.00 C ATOM 298 C GLY A 19 6.893 -2.117 3.870 1.00 0.00 C ATOM 299 O GLY A 19 6.142 -2.832 4.526 1.00 0.00 O ATOM 0 H GLY A 19 7.370 -4.550 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.584 -3.275 3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.237 -1.910 2.221 1.00 0.00 H new ATOM 303 N GLU A 20 6.975 -0.807 4.041 1.00 0.00 N ATOM 304 CA GLU A 20 6.167 -0.126 5.036 1.00 0.00 C ATOM 305 C GLU A 20 4.948 0.521 4.392 1.00 0.00 C ATOM 306 O GLU A 20 4.326 1.404 4.983 1.00 0.00 O ATOM 307 CB GLU A 20 6.979 0.946 5.757 1.00 0.00 C ATOM 308 CG GLU A 20 8.205 0.428 6.482 1.00 0.00 C ATOM 309 CD GLU A 20 8.832 1.497 7.349 1.00 0.00 C ATOM 310 OE1 GLU A 20 9.158 2.578 6.818 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.968 1.271 8.569 1.00 0.00 O ATOM 0 H GLU A 20 7.592 -0.197 3.504 1.00 0.00 H new ATOM 0 HA GLU A 20 5.839 -0.874 5.758 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.292 1.696 5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.333 1.450 6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.929 -0.427 7.100 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.936 0.073 5.755 1.00 0.00 H new ATOM 318 N CYS A 21 4.602 0.083 3.185 1.00 0.00 N ATOM 319 CA CYS A 21 3.447 0.633 2.494 1.00 0.00 C ATOM 320 C CYS A 21 2.171 0.273 3.241 1.00 0.00 C ATOM 321 O CYS A 21 2.024 -0.848 3.729 1.00 0.00 O ATOM 322 CB CYS A 21 3.379 0.124 1.054 1.00 0.00 C ATOM 323 SG CYS A 21 4.706 0.744 -0.026 1.00 0.00 S ATOM 0 H CYS A 21 5.101 -0.644 2.672 1.00 0.00 H new ATOM 0 HA CYS A 21 3.548 1.718 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.415 -0.965 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.417 0.407 0.626 1.00 0.00 H new ATOM 328 N ILE A 22 1.260 1.221 3.333 1.00 0.00 N ATOM 329 CA ILE A 22 0.004 0.997 4.026 1.00 0.00 C ATOM 330 C ILE A 22 -1.153 1.028 3.042 1.00 0.00 C ATOM 331 O ILE A 22 -1.063 1.647 1.975 1.00 0.00 O ATOM 332 CB ILE A 22 -0.234 2.035 5.145 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.199 3.460 4.581 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.803 1.868 6.249 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.513 4.532 5.604 1.00 0.00 C ATOM 0 H ILE A 22 1.365 2.155 2.937 1.00 0.00 H new ATOM 0 HA ILE A 22 0.063 0.013 4.492 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.223 1.864 5.569 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.789 3.650 4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.913 3.534 3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.624 2.606 7.031 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.727 0.866 6.671 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.801 2.013 5.836 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.468 5.512 5.129 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.513 4.369 6.007 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.216 4.487 6.413 1.00 0.00 H new ATOM 347 N CYS A 23 -2.234 0.357 3.390 1.00 0.00 N ATOM 348 CA CYS A 23 -3.400 0.312 2.531 1.00 0.00 C ATOM 349 C CYS A 23 -4.192 1.607 2.671 1.00 0.00 C ATOM 350 O CYS A 23 -4.957 1.782 3.620 1.00 0.00 O ATOM 351 CB CYS A 23 -4.270 -0.897 2.883 1.00 0.00 C ATOM 352 SG CYS A 23 -5.380 -1.427 1.540 1.00 0.00 S ATOM 0 H CYS A 23 -2.328 -0.164 4.262 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.079 0.209 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.623 -1.730 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.868 -0.657 3.762 1.00 0.00 H new ATOM 357 N LYS A 24 -4.000 2.525 1.731 1.00 0.00 N ATOM 358 CA LYS A 24 -4.700 3.800 1.780 1.00 0.00 C ATOM 359 C LYS A 24 -6.157 3.625 1.348 1.00 0.00 C ATOM 360 O LYS A 24 -6.479 2.679 0.635 1.00 0.00 O ATOM 361 CB LYS A 24 -3.983 4.853 0.921 1.00 0.00 C ATOM 362 CG LYS A 24 -4.027 4.589 -0.575 1.00 0.00 C ATOM 363 CD LYS A 24 -3.332 5.689 -1.375 1.00 0.00 C ATOM 364 CE LYS A 24 -1.828 5.738 -1.119 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.479 6.471 0.133 1.00 0.00 N ATOM 0 H LYS A 24 -3.373 2.412 0.935 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.694 4.159 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.430 5.828 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.941 4.911 1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.551 3.632 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.065 4.508 -0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.511 5.529 -2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.772 6.653 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.441 4.721 -1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.335 6.217 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.791 7.220 -0.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.338 6.896 0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.065 5.808 0.819 1.00 0.00 H new ATOM 379 N GLY A 25 -7.025 4.535 1.806 1.00 0.00 N ATOM 380 CA GLY A 25 -8.458 4.480 1.493 1.00 0.00 C ATOM 381 C GLY A 25 -8.764 4.244 0.021 1.00 0.00 C ATOM 382 O GLY A 25 -9.771 3.630 -0.317 1.00 0.00 O ATOM 0 H GLY A 25 -6.758 5.322 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.917 3.685 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.923 5.415 1.804 1.00 0.00 H new ATOM 386 N ASN A 26 -7.882 4.730 -0.845 1.00 0.00 N ATOM 387 CA ASN A 26 -8.025 4.573 -2.295 1.00 0.00 C ATOM 388 C ASN A 26 -8.014 3.086 -2.696 1.00 0.00 C ATOM 389 O ASN A 26 -8.455 2.711 -3.781 1.00 0.00 O ATOM 390 CB ASN A 26 -6.896 5.357 -2.987 1.00 0.00 C ATOM 391 CG ASN A 26 -6.538 4.854 -4.376 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.278 4.482 -4.542 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.362 4.829 -5.283 1.00 0.00 N flip ATOM 0 H ASN A 26 -7.047 5.244 -0.566 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.987 4.973 -2.616 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.189 6.404 -3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.006 5.317 -2.359 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.322 5.125 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.088 4.512 -6.213 1.00 0.00 H new ATOM 400 N GLY A 27 -7.527 2.241 -1.797 1.00 0.00 N ATOM 401 CA GLY A 27 -7.480 0.818 -2.057 1.00 0.00 C ATOM 402 C GLY A 27 -6.167 0.403 -2.679 1.00 0.00 C ATOM 403 O GLY A 27 -6.026 -0.720 -3.176 1.00 0.00 O ATOM 0 H GLY A 27 -7.162 2.520 -0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.628 0.273 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.300 0.543 -2.721 1.00 0.00 H new ATOM 407 N TYR A 28 -5.206 1.311 -2.632 1.00 0.00 N ATOM 408 CA TYR A 28 -3.879 1.067 -3.168 1.00 0.00 C ATOM 409 C TYR A 28 -2.842 1.197 -2.073 1.00 0.00 C ATOM 410 O TYR A 28 -3.097 1.776 -1.012 1.00 0.00 O ATOM 411 CB TYR A 28 -3.529 2.032 -4.307 1.00 0.00 C ATOM 412 CG TYR A 28 -4.064 1.630 -5.666 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.373 1.198 -5.826 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.252 1.685 -6.794 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.857 0.829 -7.064 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.732 1.318 -8.034 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.034 0.889 -8.164 1.00 0.00 C ATOM 418 OH TYR A 28 -5.514 0.519 -9.398 1.00 0.00 O ATOM 0 H TYR A 28 -5.325 2.237 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.878 0.054 -3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.914 3.021 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.444 2.119 -4.370 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.024 1.150 -4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.230 2.020 -6.697 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.878 0.494 -7.169 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.089 1.367 -8.900 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.806 0.621 -10.068 1.00 0.00 H new ATOM 428 N CYS A 29 -1.681 0.660 -2.347 1.00 0.00 N ATOM 429 CA CYS A 29 -0.576 0.699 -1.410 1.00 0.00 C ATOM 430 C CYS A 29 0.133 2.040 -1.449 1.00 0.00 C ATOM 431 O CYS A 29 0.564 2.496 -2.507 1.00 0.00 O ATOM 432 CB CYS A 29 0.401 -0.428 -1.729 1.00 0.00 C ATOM 433 SG CYS A 29 -0.230 -2.074 -1.280 1.00 0.00 S ATOM 0 H CYS A 29 -1.470 0.183 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.971 0.564 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.628 -0.412 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.337 -0.249 -1.201 1.00 0.00 H new ATOM 438 N GLY A 30 0.243 2.666 -0.291 1.00 0.00 N ATOM 439 CA GLY A 30 0.901 3.943 -0.195 1.00 0.00 C ATOM 440 C GLY A 30 0.976 4.406 1.237 1.00 0.00 C ATOM 441 O GLY A 30 1.571 3.686 2.059 1.00 0.00 O ATOM 442 OXT GLY A 30 0.399 5.472 1.543 1.00 0.00 O ATOM 0 H GLY A 30 -0.117 2.305 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.906 3.870 -0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.362 4.679 -0.791 1.00 0.00 H new TER 446 GLY A 30