USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 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: E 11 HIS HE2 : E 11 HIS NE2 : E 19 ZNZN :(H bumps) USER MOD Single : D 5 DC O3' : rot 180:sc= 0 USER MOD Single : E 1 VAL N :NH3+ -168:sc= 0.694 (180deg=0.233) USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 5 ASN :FLIP amide:sc= -1.41 F(o=-3.6,f=-1.4) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN :FLIP amide:sc= -0.458 F(o=-0.96,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.243 6.080 -6.718 1.00 0.00 O ATOM 2 P DA D 1 2.226 6.424 -7.775 1.00 0.00 P ATOM 3 OP1 DA D 1 1.535 7.289 -8.765 1.00 0.00 O ATOM 4 OP2 DA D 1 2.844 5.152 -8.233 1.00 0.00 O ATOM 5 O5' DA D 1 3.385 7.302 -7.093 1.00 0.00 O ATOM 6 C5' DA D 1 4.126 8.232 -7.894 1.00 0.00 C ATOM 7 C4' DA D 1 5.571 8.286 -7.466 1.00 0.00 C ATOM 8 O4' DA D 1 5.707 8.990 -6.205 1.00 0.00 O ATOM 9 C3' DA D 1 6.255 6.936 -7.220 1.00 0.00 C ATOM 10 O3' DA D 1 6.792 6.453 -8.456 1.00 0.00 O ATOM 11 C2' DA D 1 7.391 7.338 -6.287 1.00 0.00 C ATOM 12 C1' DA D 1 6.699 8.373 -5.425 1.00 0.00 C ATOM 13 N9 DA D 1 6.079 7.814 -4.186 1.00 0.00 N ATOM 14 C8 DA D 1 4.789 7.407 -3.997 1.00 0.00 C ATOM 15 N7 DA D 1 4.542 7.005 -2.790 1.00 0.00 N ATOM 16 C5 DA D 1 5.735 7.217 -2.114 1.00 0.00 C ATOM 17 C6 DA D 1 6.123 6.990 -0.784 1.00 0.00 C ATOM 18 N6 DA D 1 5.315 6.459 0.144 1.00 0.00 N ATOM 19 N1 DA D 1 7.386 7.311 -0.446 1.00 0.00 N ATOM 20 C2 DA D 1 8.192 7.822 -1.373 1.00 0.00 C ATOM 21 N3 DA D 1 7.941 8.079 -2.640 1.00 0.00 N ATOM 22 C4 DA D 1 6.672 7.748 -2.954 1.00 0.00 C ATOM 0 H5' DA D 1 3.681 9.224 -7.810 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.065 7.943 -8.943 1.00 0.00 H new ATOM 0 H4' DA D 1 6.047 8.777 -8.315 1.00 0.00 H new ATOM 0 H3' DA D 1 5.604 6.157 -6.823 1.00 0.00 H new ATOM 0 H2' DA D 1 7.763 6.496 -5.703 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.242 7.753 -6.827 1.00 0.00 H new ATOM 0 H1' DA D 1 7.458 9.079 -5.088 1.00 0.00 H new ATOM 0 H8 DA D 1 4.045 7.419 -4.780 1.00 0.00 H new ATOM 0 H61 DA D 1 5.655 6.318 1.095 1.00 0.00 H new ATOM 0 H62 DA D 1 4.361 6.196 -0.101 1.00 0.00 H new ATOM 0 H2 DA D 1 9.192 8.059 -1.040 1.00 0.00 H new ATOM 34 P DC D 2 7.726 5.175 -8.124 1.00 0.00 P ATOM 35 OP1 DC D 2 8.596 4.914 -9.296 1.00 0.00 O ATOM 36 OP2 DC D 2 6.831 4.084 -7.635 1.00 0.00 O ATOM 37 O5' DC D 2 8.681 5.577 -6.893 1.00 0.00 O ATOM 38 C5' DC D 2 9.892 6.300 -7.145 1.00 0.00 C ATOM 39 C4' DC D 2 10.965 5.873 -6.167 1.00 0.00 C ATOM 40 O4' DC D 2 10.700 6.439 -4.860 1.00 0.00 O ATOM 41 C3' DC D 2 11.064 4.364 -5.912 1.00 0.00 C ATOM 42 O3' DC D 2 11.954 3.788 -6.878 1.00 0.00 O ATOM 43 C2' DC D 2 11.702 4.328 -4.528 1.00 0.00 C ATOM 44 C1' DC D 2 10.996 5.493 -3.868 1.00 0.00 C ATOM 45 N1 DC D 2 9.748 5.114 -3.140 1.00 0.00 N ATOM 46 C2 DC D 2 9.854 4.859 -1.773 1.00 0.00 C ATOM 47 O2 DC D 2 10.977 4.850 -1.254 1.00 0.00 O ATOM 48 N3 DC D 2 8.729 4.540 -1.084 1.00 0.00 N ATOM 49 C4 DC D 2 7.533 4.550 -1.687 1.00 0.00 C ATOM 50 N4 DC D 2 6.467 4.230 -0.969 1.00 0.00 N ATOM 51 C5 DC D 2 7.401 4.847 -3.080 1.00 0.00 C ATOM 52 C6 DC D 2 8.547 5.075 -3.773 1.00 0.00 C ATOM 0 H5' DC D 2 9.711 7.371 -7.054 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.227 6.119 -8.166 1.00 0.00 H new ATOM 0 H4' DC D 2 11.886 6.219 -6.637 1.00 0.00 H new ATOM 0 H3' DC D 2 10.120 3.823 -5.978 1.00 0.00 H new ATOM 0 H2' DC D 2 11.519 3.386 -4.011 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.783 4.466 -4.566 1.00 0.00 H new ATOM 0 H1' DC D 2 11.667 5.896 -3.109 1.00 0.00 H new ATOM 0 H41 DC D 2 5.543 4.229 -1.401 1.00 0.00 H new ATOM 0 H42 DC D 2 6.570 3.985 0.016 1.00 0.00 H new ATOM 0 H5 DC D 2 6.434 4.888 -3.559 1.00 0.00 H new ATOM 0 H6 DC D 2 8.502 5.227 -4.841 1.00 0.00 H new ATOM 64 P DG D 3 12.202 2.244 -6.458 1.00 0.00 P ATOM 65 OP1 DG D 3 13.392 1.744 -7.186 1.00 0.00 O ATOM 66 OP2 DG D 3 10.904 1.521 -6.616 1.00 0.00 O ATOM 67 O5' DG D 3 12.555 2.224 -4.888 1.00 0.00 O ATOM 68 C5' DG D 3 13.887 2.563 -4.469 1.00 0.00 C ATOM 69 C4' DG D 3 14.243 1.769 -3.232 1.00 0.00 C ATOM 70 O4' DG D 3 13.580 2.330 -2.074 1.00 0.00 O ATOM 71 C3' DG D 3 13.786 0.301 -3.253 1.00 0.00 C ATOM 72 O3' DG D 3 14.808 -0.496 -3.857 1.00 0.00 O ATOM 73 C2' DG D 3 13.688 -0.006 -1.764 1.00 0.00 C ATOM 74 C1' DG D 3 13.116 1.296 -1.248 1.00 0.00 C ATOM 75 N9 DG D 3 11.624 1.327 -1.188 1.00 0.00 N ATOM 76 C8 DG D 3 10.719 1.681 -2.163 1.00 0.00 C ATOM 77 N7 DG D 3 9.474 1.696 -1.748 1.00 0.00 N ATOM 78 C5 DG D 3 9.553 1.222 -0.438 1.00 0.00 C ATOM 79 C6 DG D 3 8.522 0.926 0.490 1.00 0.00 C ATOM 80 O6 DG D 3 7.306 1.045 0.354 1.00 0.00 O ATOM 81 N1 DG D 3 9.043 0.424 1.690 1.00 0.00 N ATOM 82 C2 DG D 3 10.386 0.244 1.962 1.00 0.00 C ATOM 83 N2 DG D 3 10.677 -0.250 3.165 1.00 0.00 N ATOM 84 N3 DG D 3 11.351 0.532 1.093 1.00 0.00 N ATOM 85 C4 DG D 3 10.864 1.013 -0.081 1.00 0.00 C ATOM 0 H5' DG D 3 13.954 3.631 -4.261 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.597 2.349 -5.268 1.00 0.00 H new ATOM 0 H4' DG D 3 15.331 1.815 -3.197 1.00 0.00 H new ATOM 0 H3' DG D 3 12.866 0.111 -3.805 1.00 0.00 H new ATOM 0 H2' DG D 3 13.036 -0.855 -1.558 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.658 -0.235 -1.324 1.00 0.00 H new ATOM 0 H1' DG D 3 13.452 1.415 -0.218 1.00 0.00 H new ATOM 0 H8 DG D 3 11.007 1.924 -3.175 1.00 0.00 H new ATOM 0 H1 DG D 3 8.378 0.171 2.421 1.00 0.00 H new ATOM 0 H21 DG D 3 11.649 -0.407 3.430 1.00 0.00 H new ATOM 0 H22 DG D 3 9.927 -0.471 3.821 1.00 0.00 H new ATOM 97 P DC D 4 14.400 -2.051 -3.670 1.00 0.00 P ATOM 98 OP1 DC D 4 15.599 -2.884 -3.922 1.00 0.00 O ATOM 99 OP2 DC D 4 13.172 -2.295 -4.481 1.00 0.00 O ATOM 100 O5' DC D 4 13.986 -2.257 -2.127 1.00 0.00 O ATOM 101 C5' DC D 4 15.019 -2.399 -1.142 1.00 0.00 C ATOM 102 C4' DC D 4 14.542 -3.323 -0.039 1.00 0.00 C ATOM 103 O4' DC D 4 13.614 -2.610 0.822 1.00 0.00 O ATOM 104 C3' DC D 4 13.748 -4.551 -0.512 1.00 0.00 C ATOM 105 O3' DC D 4 14.659 -5.625 -0.762 1.00 0.00 O ATOM 106 C2' DC D 4 12.903 -4.858 0.719 1.00 0.00 C ATOM 107 C1' DC D 4 12.554 -3.458 1.174 1.00 0.00 C ATOM 108 N1 DC D 4 11.272 -2.937 0.620 1.00 0.00 N ATOM 109 C2 DC D 4 10.121 -3.113 1.389 1.00 0.00 C ATOM 110 O2 DC D 4 10.198 -3.770 2.433 1.00 0.00 O ATOM 111 N3 DC D 4 8.945 -2.629 0.918 1.00 0.00 N ATOM 112 C4 DC D 4 8.903 -1.933 -0.225 1.00 0.00 C ATOM 113 N4 DC D 4 7.731 -1.474 -0.639 1.00 0.00 N ATOM 114 C5 DC D 4 10.080 -1.711 -1.011 1.00 0.00 C ATOM 115 C6 DC D 4 11.230 -2.286 -0.571 1.00 0.00 C ATOM 0 H5' DC D 4 15.278 -1.424 -0.728 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.922 -2.800 -1.602 1.00 0.00 H new ATOM 0 H4' DC D 4 15.461 -3.652 0.445 1.00 0.00 H new ATOM 0 H3' DC D 4 13.168 -4.403 -1.423 1.00 0.00 H new ATOM 0 H2' DC D 4 12.018 -5.447 0.478 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.459 -5.413 1.475 1.00 0.00 H new ATOM 0 H1' DC D 4 12.406 -3.492 2.253 1.00 0.00 H new ATOM 0 H41 DC D 4 7.670 -0.941 -1.506 1.00 0.00 H new ATOM 0 H42 DC D 4 6.890 -1.654 -0.090 1.00 0.00 H new ATOM 0 H5 DC D 4 10.055 -1.115 -1.911 1.00 0.00 H new ATOM 0 H6 DC D 4 12.122 -2.224 -1.176 1.00 0.00 H new ATOM 127 P DC D 5 13.805 -6.957 -1.081 1.00 0.00 P ATOM 128 OP1 DC D 5 14.710 -8.129 -0.981 1.00 0.00 O ATOM 129 OP2 DC D 5 13.073 -6.729 -2.361 1.00 0.00 O ATOM 130 O5' DC D 5 12.688 -7.121 0.069 1.00 0.00 O ATOM 131 C5' DC D 5 13.065 -7.685 1.330 1.00 0.00 C ATOM 132 C4' DC D 5 11.894 -8.413 1.952 1.00 0.00 C ATOM 133 O4' DC D 5 10.965 -7.443 2.507 1.00 0.00 O ATOM 134 C3' DC D 5 11.043 -9.266 1.006 1.00 0.00 C ATOM 135 O3' DC D 5 11.561 -10.599 0.974 1.00 0.00 O ATOM 136 C2' DC D 5 9.692 -9.268 1.724 1.00 0.00 C ATOM 137 C1' DC D 5 9.651 -7.852 2.252 1.00 0.00 C ATOM 138 N1 DC D 5 8.974 -6.882 1.342 1.00 0.00 N ATOM 139 C2 DC D 5 7.590 -6.747 1.464 1.00 0.00 C ATOM 140 O2 DC D 5 6.994 -7.433 2.302 1.00 0.00 O ATOM 141 N3 DC D 5 6.948 -5.874 0.647 1.00 0.00 N ATOM 142 C4 DC D 5 7.630 -5.157 -0.256 1.00 0.00 C ATOM 143 N4 DC D 5 6.958 -4.317 -1.028 1.00 0.00 N ATOM 144 C5 DC D 5 9.045 -5.309 -0.420 1.00 0.00 C ATOM 145 C6 DC D 5 9.654 -6.258 0.341 1.00 0.00 C ATOM 0 H5' DC D 5 13.409 -6.897 2.000 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.899 -8.374 1.193 1.00 0.00 H new ATOM 0 H4' DC D 5 12.365 -9.076 2.677 1.00 0.00 H new ATOM 0 H3' DC D 5 11.010 -8.903 -0.021 1.00 0.00 H new ATOM 0 H2' DC D 5 8.864 -9.481 1.047 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.649 -10.008 2.523 1.00 0.00 H new ATOM 0 HO3' DC D 5 11.017 -11.147 0.371 1.00 0.00 H new ATOM 0 H1' DC D 5 9.051 -7.858 3.162 1.00 0.00 H new ATOM 0 H41 DC D 5 7.451 -3.758 -1.724 1.00 0.00 H new ATOM 0 H42 DC D 5 5.947 -4.229 -0.926 1.00 0.00 H new ATOM 0 H5 DC D 5 9.602 -4.699 -1.115 1.00 0.00 H new ATOM 0 H6 DC D 5 10.685 -6.518 0.150 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 6.317 -6.749 4.799 1.00 0.00 N ATOM 159 CA VAL E 1 6.375 -5.416 5.423 1.00 0.00 C ATOM 160 C VAL E 1 5.091 -4.654 5.136 1.00 0.00 C ATOM 161 O VAL E 1 4.105 -5.219 4.660 1.00 0.00 O ATOM 162 CB VAL E 1 7.650 -4.683 4.963 1.00 0.00 C ATOM 163 CG1 VAL E 1 8.909 -5.394 5.433 1.00 0.00 C ATOM 164 CG2 VAL E 1 7.684 -4.458 3.456 1.00 0.00 C ATOM 0 H1 VAL E 1 7.095 -7.336 5.161 1.00 0.00 H new ATOM 0 H2 VAL E 1 5.408 -7.200 5.027 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.407 -6.654 3.767 1.00 0.00 H new ATOM 0 HA VAL E 1 6.442 -5.502 6.508 1.00 0.00 H new ATOM 0 HB VAL E 1 7.622 -3.700 5.434 1.00 0.00 H new ATOM 0 HG11 VAL E 1 9.786 -4.846 5.089 1.00 0.00 H new ATOM 0 HG12 VAL E 1 8.915 -5.441 6.522 1.00 0.00 H new ATOM 0 HG13 VAL E 1 8.929 -6.405 5.026 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.603 -3.938 3.186 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.647 -5.419 2.944 1.00 0.00 H new ATOM 0 HG23 VAL E 1 6.826 -3.855 3.159 1.00 0.00 H new ATOM 176 N LYS E 2 5.197 -3.323 5.190 1.00 0.00 N ATOM 177 CA LYS E 2 4.034 -2.471 4.984 1.00 0.00 C ATOM 178 C LYS E 2 4.255 -1.527 3.811 1.00 0.00 C ATOM 179 O LYS E 2 5.287 -0.869 3.695 1.00 0.00 O ATOM 180 CB LYS E 2 3.682 -1.664 6.232 1.00 0.00 C ATOM 181 CG LYS E 2 4.819 -0.784 6.751 1.00 0.00 C ATOM 182 CD LYS E 2 4.511 0.700 6.660 1.00 0.00 C ATOM 183 CE LYS E 2 3.411 1.155 7.533 1.00 0.00 C ATOM 184 NZ LYS E 2 3.766 2.369 8.278 1.00 0.00 N ATOM 0 H LYS E 2 6.067 -2.822 5.372 1.00 0.00 H new ATOM 0 HA LYS E 2 3.196 -3.133 4.764 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.821 -1.033 6.012 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.380 -2.351 7.022 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.026 -1.043 7.789 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.724 -0.997 6.182 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.412 1.260 6.911 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.262 0.943 5.627 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.524 1.347 6.929 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.153 0.362 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.966 2.654 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.597 2.180 8.875 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.987 3.134 7.609 1.00 0.00 H new ATOM 198 N CYS E 3 3.225 -1.395 2.985 1.00 0.00 N ATOM 199 CA CYS E 3 3.178 -0.350 1.962 1.00 0.00 C ATOM 200 C CYS E 3 3.252 1.028 2.613 1.00 0.00 C ATOM 201 O CYS E 3 2.351 1.400 3.375 1.00 0.00 O ATOM 202 CB CYS E 3 1.898 -0.513 1.137 1.00 0.00 C ATOM 203 SG CYS E 3 1.790 0.501 -0.347 1.00 0.00 S ATOM 0 H CYS E 3 2.405 -2.001 3.002 1.00 0.00 H new ATOM 0 HA CYS E 3 4.035 -0.444 1.295 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.806 -1.560 0.847 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.045 -0.283 1.775 1.00 0.00 H new ATOM 208 N PHE E 4 4.062 1.899 2.002 1.00 0.00 N ATOM 209 CA PHE E 4 4.148 3.280 2.435 1.00 0.00 C ATOM 210 C PHE E 4 3.409 4.209 1.481 1.00 0.00 C ATOM 211 O PHE E 4 3.203 5.388 1.773 1.00 0.00 O ATOM 212 CB PHE E 4 5.574 3.819 2.649 1.00 0.00 C ATOM 213 CG PHE E 4 6.538 2.793 3.189 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.148 1.788 4.082 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.901 3.079 3.044 1.00 0.00 C ATOM 216 CE1 PHE E 4 7.103 0.996 4.725 1.00 0.00 C ATOM 217 CE2 PHE E 4 8.861 2.344 3.717 1.00 0.00 C ATOM 218 CZ PHE E 4 8.465 1.299 4.556 1.00 0.00 C ATOM 0 H PHE E 4 4.661 1.665 1.211 1.00 0.00 H new ATOM 0 HA PHE E 4 3.672 3.270 3.415 1.00 0.00 H new ATOM 0 HB2 PHE E 4 5.955 4.198 1.701 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.534 4.663 3.337 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.098 1.623 4.276 1.00 0.00 H new ATOM 0 HD2 PHE E 4 8.208 3.887 2.396 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.799 0.164 5.342 1.00 0.00 H new ATOM 0 HE2 PHE E 4 9.909 2.576 3.595 1.00 0.00 H new ATOM 0 HZ PHE E 4 9.212 0.720 5.079 1.00 0.00 H new ATOM 228 N ASN E 5 3.106 3.695 0.295 1.00 0.00 N ATOM 229 CA ASN E 5 2.373 4.461 -0.704 1.00 0.00 C ATOM 230 C ASN E 5 0.994 4.853 -0.159 1.00 0.00 C ATOM 231 O ASN E 5 0.693 6.042 -0.040 1.00 0.00 O ATOM 232 CB ASN E 5 2.294 3.698 -2.029 1.00 0.00 C ATOM 233 CG ASN E 5 1.667 4.502 -3.149 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.402 4.884 -2.962 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 2.352 4.895 -4.107 1.00 0.00 N flip ATOM 0 H ASN E 5 3.357 2.751 0.002 1.00 0.00 H new ATOM 0 HA ASN E 5 2.911 5.385 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.298 3.396 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.718 2.785 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN E 5 3.315 4.576 -4.210 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.951 5.537 -4.791 1.00 0.00 H new ATOM 242 N CYS E 6 0.411 3.895 0.574 1.00 0.00 N ATOM 243 CA CYS E 6 -0.815 4.154 1.310 1.00 0.00 C ATOM 244 C CYS E 6 -0.561 4.135 2.814 1.00 0.00 C ATOM 245 O CYS E 6 -1.185 4.887 3.567 1.00 0.00 O ATOM 246 CB CYS E 6 -1.930 3.194 0.912 1.00 0.00 C ATOM 247 SG CYS E 6 -1.504 1.442 1.047 1.00 0.00 S ATOM 0 H CYS E 6 0.771 2.945 0.667 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.155 5.155 1.044 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.801 3.391 1.537 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.222 3.405 -0.117 1.00 0.00 H new ATOM 252 N GLY E 7 0.091 3.060 3.260 1.00 0.00 N ATOM 253 CA GLY E 7 0.341 2.863 4.680 1.00 0.00 C ATOM 254 C GLY E 7 -0.405 1.641 5.197 1.00 0.00 C ATOM 255 O GLY E 7 -0.455 1.387 6.400 1.00 0.00 O ATOM 0 H GLY E 7 0.452 2.319 2.659 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.410 2.741 4.852 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.028 3.747 5.235 1.00 0.00 H new ATOM 259 N LYS E 8 -0.897 0.831 4.263 1.00 0.00 N ATOM 260 CA LYS E 8 -1.495 -0.451 4.609 1.00 0.00 C ATOM 261 C LYS E 8 -0.502 -1.584 4.363 1.00 0.00 C ATOM 262 O LYS E 8 0.608 -1.349 3.877 1.00 0.00 O ATOM 263 CB LYS E 8 -2.768 -0.723 3.807 1.00 0.00 C ATOM 264 CG LYS E 8 -4.006 -0.003 4.347 1.00 0.00 C ATOM 265 CD LYS E 8 -5.294 -0.761 4.091 1.00 0.00 C ATOM 266 CE LYS E 8 -6.399 -0.430 5.011 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.972 -1.626 5.641 1.00 0.00 N ATOM 0 H LYS E 8 -0.893 1.041 3.265 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.757 -0.405 5.666 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.606 -0.420 2.773 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.958 -1.796 3.799 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.890 0.152 5.420 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.074 0.983 3.888 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.619 -0.563 3.069 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.090 -1.830 4.160 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.036 0.247 5.784 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -7.179 0.100 4.464 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.744 -1.346 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.343 -2.262 4.906 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.235 -2.119 6.185 1.00 0.00 H new ATOM 281 N GLU E 9 -0.800 -2.739 4.950 1.00 0.00 N ATOM 282 CA GLU E 9 0.175 -3.818 5.054 1.00 0.00 C ATOM 283 C GLU E 9 0.077 -4.738 3.838 1.00 0.00 C ATOM 284 O GLU E 9 -1.014 -5.189 3.481 1.00 0.00 O ATOM 285 CB GLU E 9 -0.119 -4.581 6.351 1.00 0.00 C ATOM 286 CG GLU E 9 0.311 -5.906 6.625 1.00 0.00 C ATOM 287 CD GLU E 9 0.441 -6.300 8.066 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.667 -6.551 8.588 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.505 -6.445 8.642 1.00 0.00 O ATOM 0 H GLU E 9 -1.709 -2.951 5.361 1.00 0.00 H new ATOM 0 HA GLU E 9 1.191 -3.423 5.077 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.275 -3.964 7.159 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.204 -4.589 6.456 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.388 -6.593 6.149 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.279 -6.053 6.146 1.00 0.00 H new ATOM 296 N GLY E 10 1.235 -5.226 3.400 1.00 0.00 N ATOM 297 CA GLY E 10 1.291 -6.355 2.479 1.00 0.00 C ATOM 298 C GLY E 10 1.959 -5.942 1.171 1.00 0.00 C ATOM 299 O GLY E 10 2.940 -6.555 0.747 1.00 0.00 O ATOM 0 H GLY E 10 2.147 -4.856 3.669 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.845 -7.176 2.934 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.284 -6.721 2.281 1.00 0.00 H new ATOM 303 N HIS E 11 1.259 -5.097 0.417 1.00 0.00 N ATOM 304 CA HIS E 11 1.605 -4.849 -0.978 1.00 0.00 C ATOM 305 C HIS E 11 2.604 -3.703 -1.080 1.00 0.00 C ATOM 306 O HIS E 11 3.130 -3.229 -0.072 1.00 0.00 O ATOM 307 CB HIS E 11 0.382 -4.553 -1.879 1.00 0.00 C ATOM 308 CG HIS E 11 -0.333 -3.289 -1.497 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.360 -3.226 -0.590 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.005 -2.001 -1.766 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.620 -1.958 -0.312 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.784 -1.196 -0.984 1.00 0.00 N ATOM 0 H HIS E 11 0.449 -4.573 0.750 1.00 0.00 H new ATOM 0 HA HIS E 11 2.050 -5.774 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.710 -4.480 -2.916 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.315 -5.389 -1.824 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.847 -4.029 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.757 -1.671 -2.467 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.392 -1.607 0.357 1.00 0.00 H new ATOM 320 N ILE E 12 2.974 -3.370 -2.314 1.00 0.00 N ATOM 321 CA ILE E 12 4.125 -2.505 -2.552 1.00 0.00 C ATOM 322 C ILE E 12 3.673 -1.142 -3.057 1.00 0.00 C ATOM 323 O ILE E 12 2.744 -1.018 -3.858 1.00 0.00 O ATOM 324 CB ILE E 12 5.130 -3.199 -3.546 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.496 -2.474 -3.482 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.580 -3.291 -4.985 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.583 -1.165 -4.301 1.00 0.00 C ATOM 0 H ILE E 12 2.497 -3.684 -3.159 1.00 0.00 H new ATOM 0 HA ILE E 12 4.651 -2.343 -1.611 1.00 0.00 H new ATOM 0 HB ILE E 12 5.266 -4.233 -3.230 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.721 -2.248 -2.440 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.269 -3.157 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.316 -3.778 -5.625 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.657 -3.871 -4.985 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.378 -2.288 -5.362 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.578 -0.733 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.394 -1.381 -5.353 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.838 -0.458 -3.936 1.00 0.00 H new ATOM 339 N ALA E 13 4.481 -0.141 -2.759 1.00 0.00 N ATOM 340 CA ALA E 13 4.126 1.253 -3.023 1.00 0.00 C ATOM 341 C ALA E 13 3.882 1.487 -4.497 1.00 0.00 C ATOM 342 O ALA E 13 2.784 1.858 -4.919 1.00 0.00 O ATOM 343 CB ALA E 13 5.301 2.099 -2.506 1.00 0.00 C ATOM 0 H ALA E 13 5.398 -0.264 -2.329 1.00 0.00 H new ATOM 0 HA ALA E 13 3.198 1.525 -2.520 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.092 3.155 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.434 1.923 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.212 1.819 -3.036 1.00 0.00 H new ATOM 349 N ARG E 14 4.882 1.132 -5.313 1.00 0.00 N ATOM 350 CA ARG E 14 4.844 1.493 -6.731 1.00 0.00 C ATOM 351 C ARG E 14 3.650 0.845 -7.415 1.00 0.00 C ATOM 352 O ARG E 14 3.217 1.260 -8.489 1.00 0.00 O ATOM 353 CB ARG E 14 6.139 1.094 -7.445 1.00 0.00 C ATOM 354 CG ARG E 14 6.273 1.631 -8.864 1.00 0.00 C ATOM 355 CD ARG E 14 6.339 0.529 -9.867 1.00 0.00 C ATOM 356 NE ARG E 14 5.020 0.135 -10.338 1.00 0.00 N ATOM 357 CZ ARG E 14 4.240 0.931 -11.074 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.508 2.227 -11.213 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.089 0.453 -11.548 1.00 0.00 N ATOM 0 H ARG E 14 5.708 0.608 -5.023 1.00 0.00 H new ATOM 0 HA ARG E 14 4.744 2.577 -6.792 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.986 1.446 -6.856 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.201 0.006 -7.475 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.425 2.278 -9.090 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.171 2.244 -8.938 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.946 0.847 -10.715 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.838 -0.333 -9.425 1.00 0.00 H new ATOM 0 HE ARG E 14 4.675 -0.793 -10.095 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.323 2.631 -10.752 1.00 0.00 H new ATOM 0 HH12 ARG E 14 3.898 2.816 -11.780 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.815 -0.509 -11.347 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.483 1.049 -12.112 1.00 0.00 H new ATOM 373 N ASN E 15 3.062 -0.122 -6.724 1.00 0.00 N ATOM 374 CA ASN E 15 1.978 -0.924 -7.311 1.00 0.00 C ATOM 375 C ASN E 15 0.661 -0.575 -6.651 1.00 0.00 C ATOM 376 O ASN E 15 -0.335 -1.296 -6.766 1.00 0.00 O ATOM 377 CB ASN E 15 2.392 -2.377 -7.396 1.00 0.00 C ATOM 378 CG ASN E 15 1.485 -3.420 -6.800 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.273 -3.350 -5.484 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 0.980 -4.311 -7.507 1.00 0.00 N flip ATOM 0 H ASN E 15 3.308 -0.374 -5.767 1.00 0.00 H new ATOM 0 HA ASN E 15 1.789 -0.677 -8.356 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.530 -2.621 -8.449 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.366 -2.472 -6.917 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.165 -4.332 -8.510 1.00 0.00 H new ATOM 0 HD22 ASN E 15 0.381 -5.020 -7.084 1.00 0.00 H new ATOM 387 N CYS E 16 0.631 0.564 -5.968 1.00 0.00 N ATOM 388 CA CYS E 16 -0.432 0.833 -4.990 1.00 0.00 C ATOM 389 C CYS E 16 -1.708 1.237 -5.717 1.00 0.00 C ATOM 390 O CYS E 16 -1.729 2.227 -6.454 1.00 0.00 O ATOM 391 CB CYS E 16 0.047 1.899 -4.008 1.00 0.00 C ATOM 392 SG CYS E 16 -1.027 2.202 -2.595 1.00 0.00 S ATOM 0 H CYS E 16 1.318 1.311 -6.067 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.661 -0.064 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.030 1.609 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.174 2.835 -4.551 1.00 0.00 H new ATOM 397 N ARG E 17 -2.818 0.623 -5.310 1.00 0.00 N ATOM 398 CA ARG E 17 -4.143 1.138 -5.642 1.00 0.00 C ATOM 399 C ARG E 17 -4.558 2.207 -4.636 1.00 0.00 C ATOM 400 O ARG E 17 -5.361 3.089 -4.948 1.00 0.00 O ATOM 401 CB ARG E 17 -5.191 0.018 -5.672 1.00 0.00 C ATOM 402 CG ARG E 17 -6.608 0.479 -5.983 1.00 0.00 C ATOM 403 CD ARG E 17 -7.403 0.696 -4.740 1.00 0.00 C ATOM 404 NE ARG E 17 -8.130 -0.501 -4.339 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.075 -0.500 -3.399 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.561 0.632 -2.901 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.583 -1.663 -2.986 1.00 0.00 N ATOM 0 H ARG E 17 -2.825 -0.230 -4.751 1.00 0.00 H new ATOM 0 HA ARG E 17 -4.088 1.577 -6.638 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.892 -0.720 -6.416 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.192 -0.486 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.572 1.404 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -7.104 -0.265 -6.607 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.737 1.003 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -8.108 1.512 -4.899 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.905 -1.383 -4.800 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.211 1.529 -3.238 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.284 0.604 -2.182 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.248 -2.538 -3.389 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.307 -1.677 -2.267 1.00 0.00 H new ATOM 421 N ALA E 18 -4.201 1.971 -3.377 1.00 0.00 N ATOM 422 CA ALA E 18 -4.721 2.766 -2.272 1.00 0.00 C ATOM 423 C ALA E 18 -6.239 2.627 -2.188 1.00 0.00 C ATOM 424 O ALA E 18 -6.959 3.370 -2.873 1.00 0.00 O ATOM 425 CB ALA E 18 -4.311 4.226 -2.432 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.740 1.945 -1.281 1.00 0.00 O ATOM 0 H ALA E 18 -3.553 1.235 -3.098 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.296 2.396 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.706 4.808 -1.600 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.224 4.300 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.710 4.615 -3.369 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.437 0.784 -0.882 1.00 0.00 ZN