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+ -119:sc= 0.131 (180deg=0) USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 5 ASN :FLIP amide:sc= -0.629 F(o=-2.4,f=-0.63) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN :FLIP amide:sc= -5.55! C(o=-9.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.516 6.365 -7.021 1.00 0.00 O ATOM 2 P DA D 1 2.630 6.674 -7.952 1.00 0.00 P ATOM 3 OP1 DA D 1 2.077 7.501 -9.055 1.00 0.00 O ATOM 4 OP2 DA D 1 3.302 5.389 -8.277 1.00 0.00 O ATOM 5 O5' DA D 1 3.690 7.581 -7.155 1.00 0.00 O ATOM 6 C5' DA D 1 4.530 8.485 -7.884 1.00 0.00 C ATOM 7 C4' DA D 1 5.907 8.560 -7.272 1.00 0.00 C ATOM 8 O4' DA D 1 5.875 9.310 -6.030 1.00 0.00 O ATOM 9 C3' DA D 1 6.551 7.222 -6.889 1.00 0.00 C ATOM 10 O3' DA D 1 7.247 6.698 -8.025 1.00 0.00 O ATOM 11 C2' DA D 1 7.554 7.663 -5.829 1.00 0.00 C ATOM 12 C1' DA D 1 6.755 8.726 -5.104 1.00 0.00 C ATOM 13 N9 DA D 1 5.977 8.210 -3.939 1.00 0.00 N ATOM 14 C8 DA D 1 4.673 7.804 -3.907 1.00 0.00 C ATOM 15 N7 DA D 1 4.268 7.445 -2.729 1.00 0.00 N ATOM 16 C5 DA D 1 5.362 7.686 -1.909 1.00 0.00 C ATOM 17 C6 DA D 1 5.571 7.509 -0.533 1.00 0.00 C ATOM 18 N6 DA D 1 4.647 7.009 0.299 1.00 0.00 N ATOM 19 N1 DA D 1 6.778 7.848 -0.043 1.00 0.00 N ATOM 20 C2 DA D 1 7.700 8.328 -0.873 1.00 0.00 C ATOM 21 N3 DA D 1 7.618 8.537 -2.171 1.00 0.00 N ATOM 22 C4 DA D 1 6.402 8.190 -2.638 1.00 0.00 C ATOM 0 H5' DA D 1 4.079 9.477 -7.895 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.607 8.159 -8.921 1.00 0.00 H new ATOM 0 H4' DA D 1 6.492 9.021 -8.068 1.00 0.00 H new ATOM 0 H3' DA D 1 5.853 6.455 -6.554 1.00 0.00 H new ATOM 0 H2' DA D 1 7.845 6.845 -5.171 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.469 8.061 -6.267 1.00 0.00 H new ATOM 0 H1' DA D 1 7.463 9.447 -4.696 1.00 0.00 H new ATOM 0 H8 DA D 1 4.039 7.784 -4.781 1.00 0.00 H new ATOM 0 H61 DA D 1 4.858 6.904 1.291 1.00 0.00 H new ATOM 0 H62 DA D 1 3.733 6.734 -0.060 1.00 0.00 H new ATOM 0 H2 DA D 1 8.647 8.581 -0.420 1.00 0.00 H new ATOM 34 P DC D 2 8.127 5.436 -7.526 1.00 0.00 P ATOM 35 OP1 DC D 2 9.144 5.137 -8.563 1.00 0.00 O ATOM 36 OP2 DC D 2 7.175 4.360 -7.121 1.00 0.00 O ATOM 37 O5' DC D 2 8.912 5.887 -6.196 1.00 0.00 O ATOM 38 C5' DC D 2 10.146 6.605 -6.312 1.00 0.00 C ATOM 39 C4' DC D 2 11.080 6.218 -5.186 1.00 0.00 C ATOM 40 O4' DC D 2 10.645 6.830 -3.947 1.00 0.00 O ATOM 41 C3' DC D 2 11.144 4.719 -4.865 1.00 0.00 C ATOM 42 O3' DC D 2 12.152 4.113 -5.684 1.00 0.00 O ATOM 43 C2' DC D 2 11.594 4.736 -3.409 1.00 0.00 C ATOM 44 C1' DC D 2 10.807 5.921 -2.890 1.00 0.00 C ATOM 45 N1 DC D 2 9.474 5.564 -2.320 1.00 0.00 N ATOM 46 C2 DC D 2 9.398 5.359 -0.942 1.00 0.00 C ATOM 47 O2 DC D 2 10.443 5.374 -0.280 1.00 0.00 O ATOM 48 N3 DC D 2 8.192 5.061 -0.397 1.00 0.00 N ATOM 49 C4 DC D 2 7.086 5.044 -1.152 1.00 0.00 C ATOM 50 N4 DC D 2 5.934 4.746 -0.570 1.00 0.00 N ATOM 51 C5 DC D 2 7.139 5.290 -2.560 1.00 0.00 C ATOM 52 C6 DC D 2 8.367 5.497 -3.104 1.00 0.00 C ATOM 0 H5' DC D 2 9.956 7.678 -6.285 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.613 6.389 -7.273 1.00 0.00 H new ATOM 0 H4' DC D 2 12.055 6.551 -5.543 1.00 0.00 H new ATOM 0 H3' DC D 2 10.217 4.171 -5.034 1.00 0.00 H new ATOM 0 H2' DC D 2 11.344 3.812 -2.887 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.670 4.878 -3.309 1.00 0.00 H new ATOM 0 H1' DC D 2 11.372 6.353 -2.064 1.00 0.00 H new ATOM 0 H41 DC D 2 5.075 4.725 -1.120 1.00 0.00 H new ATOM 0 H42 DC D 2 5.906 4.537 0.428 1.00 0.00 H new ATOM 0 H5 DC D 2 6.244 5.310 -3.164 1.00 0.00 H new ATOM 0 H6 DC D 2 8.464 5.610 -4.174 1.00 0.00 H new ATOM 64 P DG D 3 12.342 2.586 -5.179 1.00 0.00 P ATOM 65 OP1 DG D 3 13.618 2.064 -5.725 1.00 0.00 O ATOM 66 OP2 DG D 3 11.076 1.852 -5.480 1.00 0.00 O ATOM 67 O5' DG D 3 12.485 2.624 -3.576 1.00 0.00 O ATOM 68 C5' DG D 3 13.750 2.983 -2.998 1.00 0.00 C ATOM 69 C4' DG D 3 13.939 2.236 -1.696 1.00 0.00 C ATOM 70 O4' DG D 3 13.129 2.837 -0.657 1.00 0.00 O ATOM 71 C3' DG D 3 13.487 0.766 -1.724 1.00 0.00 C ATOM 72 O3' DG D 3 14.580 -0.047 -2.159 1.00 0.00 O ATOM 73 C2' DG D 3 13.194 0.513 -0.251 1.00 0.00 C ATOM 74 C1' DG D 3 12.560 1.830 0.138 1.00 0.00 C ATOM 75 N9 DG D 3 11.073 1.858 -0.001 1.00 0.00 N ATOM 76 C8 DG D 3 10.305 2.173 -1.100 1.00 0.00 C ATOM 77 N7 DG D 3 9.016 2.198 -0.853 1.00 0.00 N ATOM 78 C5 DG D 3 8.921 1.771 0.473 1.00 0.00 C ATOM 79 C6 DG D 3 7.776 1.505 1.266 1.00 0.00 C ATOM 80 O6 DG D 3 6.589 1.614 0.967 1.00 0.00 O ATOM 81 N1 DG D 3 8.134 1.048 2.543 1.00 0.00 N ATOM 82 C2 DG D 3 9.429 0.884 2.995 1.00 0.00 C ATOM 83 N2 DG D 3 9.559 0.435 4.243 1.00 0.00 N ATOM 84 N3 DG D 3 10.501 1.144 2.251 1.00 0.00 N ATOM 85 C4 DG D 3 10.173 1.581 1.006 1.00 0.00 C ATOM 0 H5' DG D 3 13.790 4.058 -2.822 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.559 2.743 -3.688 1.00 0.00 H new ATOM 0 H4' DG D 3 15.013 2.287 -1.519 1.00 0.00 H new ATOM 0 H3' DG D 3 12.647 0.552 -2.385 1.00 0.00 H new ATOM 0 H2' DG D 3 12.520 -0.331 -0.102 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.098 0.304 0.321 1.00 0.00 H new ATOM 0 H1' DG D 3 12.758 1.986 1.199 1.00 0.00 H new ATOM 0 H8 DG D 3 10.724 2.380 -2.074 1.00 0.00 H new ATOM 0 H1 DG D 3 7.378 0.819 3.189 1.00 0.00 H new ATOM 0 H21 DG D 3 10.488 0.291 4.639 1.00 0.00 H new ATOM 0 H22 DG D 3 8.730 0.235 4.802 1.00 0.00 H new ATOM 97 P DC D 4 14.150 -1.596 -1.970 1.00 0.00 P ATOM 98 OP1 DC D 4 15.372 -2.433 -2.032 1.00 0.00 O ATOM 99 OP2 DC D 4 13.039 -1.875 -2.927 1.00 0.00 O ATOM 100 O5' DC D 4 13.536 -1.748 -0.490 1.00 0.00 O ATOM 101 C5' DC D 4 14.430 -1.850 0.628 1.00 0.00 C ATOM 102 C4' DC D 4 13.811 -2.736 1.691 1.00 0.00 C ATOM 103 O4' DC D 4 12.778 -1.995 2.395 1.00 0.00 O ATOM 104 C3' DC D 4 13.085 -3.983 1.162 1.00 0.00 C ATOM 105 O3' DC D 4 14.021 -5.062 1.074 1.00 0.00 O ATOM 106 C2' DC D 4 12.085 -4.249 2.281 1.00 0.00 C ATOM 107 C1' DC D 4 11.680 -2.835 2.636 1.00 0.00 C ATOM 108 N1 DC D 4 10.482 -2.339 1.898 1.00 0.00 N ATOM 109 C2 DC D 4 9.240 -2.492 2.515 1.00 0.00 C ATOM 110 O2 DC D 4 9.178 -3.110 3.584 1.00 0.00 O ATOM 111 N3 DC D 4 8.136 -2.031 1.875 1.00 0.00 N ATOM 112 C4 DC D 4 8.246 -1.376 0.713 1.00 0.00 C ATOM 113 N4 DC D 4 7.140 -0.937 0.131 1.00 0.00 N ATOM 114 C5 DC D 4 9.517 -1.179 0.081 1.00 0.00 C ATOM 115 C6 DC D 4 10.598 -1.732 0.690 1.00 0.00 C ATOM 0 H5' DC D 4 14.632 -0.860 1.037 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.386 -2.263 0.306 1.00 0.00 H new ATOM 0 H4' DC D 4 14.658 -3.045 2.304 1.00 0.00 H new ATOM 0 H3' DC D 4 12.630 -3.870 0.178 1.00 0.00 H new ATOM 0 H2' DC D 4 11.240 -4.850 1.946 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.536 -4.774 3.123 1.00 0.00 H new ATOM 0 H1' DC D 4 11.392 -2.831 3.687 1.00 0.00 H new ATOM 0 H41 DC D 4 7.195 -0.435 -0.755 1.00 0.00 H new ATOM 0 H42 DC D 4 6.234 -1.101 0.569 1.00 0.00 H new ATOM 0 H5 DC D 4 9.611 -0.617 -0.837 1.00 0.00 H new ATOM 0 H6 DC D 4 11.563 -1.688 0.206 1.00 0.00 H new ATOM 127 P DC D 5 13.215 -6.408 0.694 1.00 0.00 P ATOM 128 OP1 DC D 5 14.098 -7.572 0.956 1.00 0.00 O ATOM 129 OP2 DC D 5 12.659 -6.230 -0.679 1.00 0.00 O ATOM 130 O5' DC D 5 11.956 -6.535 1.692 1.00 0.00 O ATOM 131 C5' DC D 5 12.163 -7.051 3.011 1.00 0.00 C ATOM 132 C4' DC D 5 10.919 -7.761 3.500 1.00 0.00 C ATOM 133 O4' DC D 5 9.926 -6.775 3.891 1.00 0.00 O ATOM 134 C3' DC D 5 10.200 -8.651 2.481 1.00 0.00 C ATOM 135 O3' DC D 5 10.717 -9.982 2.566 1.00 0.00 O ATOM 136 C2' DC D 5 8.766 -8.633 3.014 1.00 0.00 C ATOM 137 C1' DC D 5 8.657 -7.198 3.481 1.00 0.00 C ATOM 138 N1 DC D 5 8.106 -6.265 2.454 1.00 0.00 N ATOM 139 C2 DC D 5 6.718 -6.131 2.387 1.00 0.00 C ATOM 140 O2 DC D 5 6.016 -6.789 3.164 1.00 0.00 O ATOM 141 N3 DC D 5 6.191 -5.292 1.462 1.00 0.00 N ATOM 142 C4 DC D 5 6.986 -4.605 0.631 1.00 0.00 C ATOM 143 N4 DC D 5 6.423 -3.796 -0.253 1.00 0.00 N ATOM 144 C5 DC D 5 8.411 -4.757 0.661 1.00 0.00 C ATOM 145 C6 DC D 5 8.913 -5.675 1.530 1.00 0.00 C ATOM 0 H5' DC D 5 12.417 -6.238 3.691 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.007 -7.741 3.010 1.00 0.00 H new ATOM 0 H4' DC D 5 11.289 -8.396 4.305 1.00 0.00 H new ATOM 0 H3' DC D 5 10.303 -8.325 1.446 1.00 0.00 H new ATOM 0 H2' DC D 5 8.035 -8.873 2.242 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.618 -9.345 3.826 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.257 -10.554 1.916 1.00 0.00 H new ATOM 0 H1' DC D 5 7.943 -7.173 4.304 1.00 0.00 H new ATOM 0 H41 DC D 5 7.005 -3.261 -0.898 1.00 0.00 H new ATOM 0 H42 DC D 5 5.407 -3.708 -0.289 1.00 0.00 H new ATOM 0 H5 DC D 5 9.056 -4.170 0.024 1.00 0.00 H new ATOM 0 H6 DC D 5 9.960 -5.938 1.487 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.608 -6.513 6.889 1.00 0.00 N ATOM 159 CA VAL E 1 5.736 -5.041 6.846 1.00 0.00 C ATOM 160 C VAL E 1 4.736 -4.475 5.850 1.00 0.00 C ATOM 161 O VAL E 1 3.831 -5.182 5.392 1.00 0.00 O ATOM 162 CB VAL E 1 7.200 -4.654 6.614 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.626 -4.820 5.164 1.00 0.00 C ATOM 164 CG2 VAL E 1 7.541 -3.257 7.122 1.00 0.00 C ATOM 0 H1 VAL E 1 5.341 -6.810 7.849 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.876 -6.818 6.216 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.517 -6.948 6.632 1.00 0.00 H new ATOM 0 HA VAL E 1 5.476 -4.585 7.801 1.00 0.00 H new ATOM 0 HB VAL E 1 7.776 -5.360 7.212 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.672 -4.532 5.057 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.504 -5.861 4.866 1.00 0.00 H new ATOM 0 HG13 VAL E 1 7.008 -4.186 4.528 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.592 -3.045 6.927 1.00 0.00 H new ATOM 0 HG22 VAL E 1 6.922 -2.522 6.608 1.00 0.00 H new ATOM 0 HG23 VAL E 1 7.353 -3.204 8.194 1.00 0.00 H new ATOM 176 N LYS E 2 4.770 -3.155 5.667 1.00 0.00 N ATOM 177 CA LYS E 2 3.629 -2.436 5.105 1.00 0.00 C ATOM 178 C LYS E 2 4.019 -1.812 3.759 1.00 0.00 C ATOM 179 O LYS E 2 5.078 -1.177 3.666 1.00 0.00 O ATOM 180 CB LYS E 2 3.139 -1.330 6.037 1.00 0.00 C ATOM 181 CG LYS E 2 4.233 -0.353 6.472 1.00 0.00 C ATOM 182 CD LYS E 2 3.845 0.475 7.681 1.00 0.00 C ATOM 183 CE LYS E 2 3.874 1.935 7.467 1.00 0.00 C ATOM 184 NZ LYS E 2 2.819 2.625 8.220 1.00 0.00 N ATOM 0 H LYS E 2 5.570 -2.566 5.898 1.00 0.00 H new ATOM 0 HA LYS E 2 2.823 -3.157 4.972 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.346 -0.773 5.538 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.699 -1.785 6.924 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.141 -0.911 6.698 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.467 0.314 5.642 1.00 0.00 H new ATOM 0 HD2 LYS E 2 2.841 0.188 7.993 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.517 0.229 8.503 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.847 2.325 7.766 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.758 2.147 6.404 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.877 3.648 8.040 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 1.889 2.272 7.917 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.943 2.445 9.237 1.00 0.00 H new ATOM 198 N CYS E 3 3.011 -1.623 2.910 1.00 0.00 N ATOM 199 CA CYS E 3 3.036 -0.561 1.896 1.00 0.00 C ATOM 200 C CYS E 3 3.151 0.798 2.584 1.00 0.00 C ATOM 201 O CYS E 3 2.293 1.152 3.406 1.00 0.00 O ATOM 202 CB CYS E 3 1.785 -0.647 1.027 1.00 0.00 C ATOM 203 SG CYS E 3 1.775 0.421 -0.433 1.00 0.00 S ATOM 0 H CYS E 3 2.164 -2.191 2.901 1.00 0.00 H new ATOM 0 HA CYS E 3 3.902 -0.686 1.246 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.661 -1.680 0.701 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.919 -0.401 1.642 1.00 0.00 H new ATOM 208 N PHE E 4 3.967 1.664 1.989 1.00 0.00 N ATOM 209 CA PHE E 4 4.115 3.023 2.482 1.00 0.00 C ATOM 210 C PHE E 4 3.607 4.046 1.478 1.00 0.00 C ATOM 211 O PHE E 4 3.488 5.235 1.808 1.00 0.00 O ATOM 212 CB PHE E 4 5.571 3.382 2.882 1.00 0.00 C ATOM 213 CG PHE E 4 5.623 4.428 3.963 1.00 0.00 C ATOM 214 CD1 PHE E 4 4.947 4.305 5.177 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.530 5.477 3.788 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.147 5.236 6.201 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.739 6.414 4.788 1.00 0.00 C ATOM 218 CZ PHE E 4 6.077 6.272 6.010 1.00 0.00 C ATOM 0 H PHE E 4 4.532 1.447 1.168 1.00 0.00 H new ATOM 0 HA PHE E 4 3.504 3.061 3.384 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.084 2.483 3.224 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.109 3.742 2.005 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.263 3.483 5.327 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.076 5.559 2.860 1.00 0.00 H new ATOM 0 HE1 PHE E 4 4.594 5.160 7.126 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.408 7.246 4.624 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.282 6.964 6.814 1.00 0.00 H new ATOM 228 N ASN E 5 3.043 3.555 0.380 1.00 0.00 N ATOM 229 CA ASN E 5 2.219 4.384 -0.497 1.00 0.00 C ATOM 230 C ASN E 5 0.896 4.716 0.180 1.00 0.00 C ATOM 231 O ASN E 5 0.552 5.882 0.366 1.00 0.00 O ATOM 232 CB ASN E 5 2.077 3.763 -1.884 1.00 0.00 C ATOM 233 CG ASN E 5 1.299 4.634 -2.854 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.003 4.794 -2.594 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 1.862 5.161 -3.824 1.00 0.00 N flip ATOM 0 H ASN E 5 3.140 2.587 0.074 1.00 0.00 H new ATOM 0 HA ASN E 5 2.720 5.337 -0.668 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.069 3.573 -2.293 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.579 2.798 -1.793 1.00 0.00 H new ATOM 0 HD21 ASN E 5 2.858 5.008 -3.981 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.329 5.748 -4.466 1.00 0.00 H new ATOM 242 N CYS E 6 0.283 3.682 0.761 1.00 0.00 N ATOM 243 CA CYS E 6 -1.014 3.848 1.403 1.00 0.00 C ATOM 244 C CYS E 6 -0.897 3.655 2.909 1.00 0.00 C ATOM 245 O CYS E 6 -1.653 4.242 3.685 1.00 0.00 O ATOM 246 CB CYS E 6 -2.063 2.928 0.787 1.00 0.00 C ATOM 247 SG CYS E 6 -1.634 1.173 0.788 1.00 0.00 S ATOM 0 H CYS E 6 0.661 2.735 0.798 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.352 4.869 1.228 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -3.001 3.058 1.327 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.242 3.242 -0.241 1.00 0.00 H new ATOM 252 N GLY E 7 0.216 3.045 3.315 1.00 0.00 N ATOM 253 CA GLY E 7 0.502 2.853 4.729 1.00 0.00 C ATOM 254 C GLY E 7 -0.331 1.708 5.292 1.00 0.00 C ATOM 255 O GLY E 7 -0.358 1.478 6.502 1.00 0.00 O ATOM 0 H GLY E 7 0.929 2.678 2.685 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.562 2.641 4.866 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.287 3.770 5.277 1.00 0.00 H new ATOM 259 N LYS E 8 -0.855 0.884 4.388 1.00 0.00 N ATOM 260 CA LYS E 8 -1.504 -0.361 4.776 1.00 0.00 C ATOM 261 C LYS E 8 -0.539 -1.533 4.621 1.00 0.00 C ATOM 262 O LYS E 8 0.631 -1.344 4.285 1.00 0.00 O ATOM 263 CB LYS E 8 -2.756 -0.634 3.941 1.00 0.00 C ATOM 264 CG LYS E 8 -4.014 0.057 4.467 1.00 0.00 C ATOM 265 CD LYS E 8 -5.285 -0.421 3.792 1.00 0.00 C ATOM 266 CE LYS E 8 -6.533 0.080 4.397 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.677 -0.038 3.484 1.00 0.00 N ATOM 0 H LYS E 8 -0.842 1.058 3.383 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.800 -0.256 5.820 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.576 -0.308 2.917 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.931 -1.709 3.907 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.093 -0.115 5.540 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.917 1.133 4.323 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.259 -0.119 2.745 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.301 -1.511 3.810 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.741 -0.476 5.311 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.403 1.124 4.682 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.532 0.326 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.492 0.514 2.622 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.818 -1.037 3.232 1.00 0.00 H new ATOM 281 N GLU E 9 -0.973 -2.697 5.099 1.00 0.00 N ATOM 282 CA GLU E 9 -0.060 -3.810 5.339 1.00 0.00 C ATOM 283 C GLU E 9 0.032 -4.696 4.099 1.00 0.00 C ATOM 284 O GLU E 9 -0.968 -5.273 3.665 1.00 0.00 O ATOM 285 CB GLU E 9 -0.601 -4.594 6.541 1.00 0.00 C ATOM 286 CG GLU E 9 -0.215 -5.917 6.882 1.00 0.00 C ATOM 287 CD GLU E 9 0.004 -6.212 8.336 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.074 -6.324 8.961 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.094 -6.178 8.882 1.00 0.00 O ATOM 0 H GLU E 9 -1.948 -2.893 5.327 1.00 0.00 H new ATOM 0 HA GLU E 9 0.947 -3.449 5.550 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.390 -3.983 7.419 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.684 -4.618 6.422 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.980 -6.599 6.510 1.00 0.00 H new ATOM 0 HG3 GLU E 9 0.706 -6.149 6.347 1.00 0.00 H new ATOM 296 N GLY E 10 1.266 -4.994 3.691 1.00 0.00 N ATOM 297 CA GLY E 10 1.522 -6.137 2.818 1.00 0.00 C ATOM 298 C GLY E 10 1.166 -5.797 1.371 1.00 0.00 C ATOM 299 O GLY E 10 0.542 -6.613 0.682 1.00 0.00 O ATOM 0 H GLY E 10 2.098 -4.463 3.949 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.572 -6.423 2.883 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.937 -6.994 3.151 1.00 0.00 H new ATOM 303 N HIS E 11 1.833 -4.777 0.830 1.00 0.00 N ATOM 304 CA HIS E 11 2.035 -4.674 -0.616 1.00 0.00 C ATOM 305 C HIS E 11 2.891 -3.454 -0.943 1.00 0.00 C ATOM 306 O HIS E 11 3.421 -2.798 -0.042 1.00 0.00 O ATOM 307 CB HIS E 11 0.730 -4.637 -1.436 1.00 0.00 C ATOM 308 CG HIS E 11 -0.093 -3.408 -1.205 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.078 -3.295 -0.256 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.043 -2.168 -1.747 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.464 -2.029 -0.180 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.770 -1.315 -1.043 1.00 0.00 N ATOM 0 H HIS E 11 2.241 -4.013 1.369 1.00 0.00 H new ATOM 0 HA HIS E 11 2.549 -5.589 -0.910 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.976 -4.705 -2.496 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.132 -5.515 -1.190 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.453 -4.062 0.302 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.676 -1.902 -2.581 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.225 -1.645 0.483 1.00 0.00 H new ATOM 320 N ILE E 12 3.230 -3.312 -2.221 1.00 0.00 N ATOM 321 CA ILE E 12 4.437 -2.558 -2.610 1.00 0.00 C ATOM 322 C ILE E 12 4.021 -1.287 -3.340 1.00 0.00 C ATOM 323 O ILE E 12 3.173 -1.289 -4.230 1.00 0.00 O ATOM 324 CB ILE E 12 5.357 -3.485 -3.478 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.803 -2.965 -3.542 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.767 -3.770 -4.880 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.985 -1.444 -3.728 1.00 0.00 C ATOM 0 H ILE E 12 2.700 -3.700 -3.002 1.00 0.00 H new ATOM 0 HA ILE E 12 5.011 -2.253 -1.735 1.00 0.00 H new ATOM 0 HB ILE E 12 5.393 -4.448 -2.969 1.00 0.00 H new ATOM 0 HG12 ILE E 12 7.311 -3.259 -2.623 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.311 -3.471 -4.363 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.446 -4.416 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.801 -4.264 -4.775 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.638 -2.831 -5.418 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.048 -1.206 -3.757 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.517 -1.133 -4.662 1.00 0.00 H new ATOM 0 HD13 ILE E 12 6.518 -0.917 -2.896 1.00 0.00 H new ATOM 339 N ALA E 13 4.618 -0.179 -2.942 1.00 0.00 N ATOM 340 CA ALA E 13 4.059 1.151 -3.209 1.00 0.00 C ATOM 341 C ALA E 13 3.923 1.410 -4.691 1.00 0.00 C ATOM 342 O ALA E 13 2.979 2.061 -5.149 1.00 0.00 O ATOM 343 CB ALA E 13 5.015 2.155 -2.545 1.00 0.00 C ATOM 0 H ALA E 13 5.499 -0.165 -2.427 1.00 0.00 H new ATOM 0 HA ALA E 13 3.051 1.241 -2.804 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.650 3.169 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.064 1.957 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.010 2.052 -2.979 1.00 0.00 H new ATOM 349 N ARG E 14 4.879 0.898 -5.469 1.00 0.00 N ATOM 350 CA ARG E 14 5.016 1.312 -6.866 1.00 0.00 C ATOM 351 C ARG E 14 3.761 0.966 -7.651 1.00 0.00 C ATOM 352 O ARG E 14 3.539 1.456 -8.758 1.00 0.00 O ATOM 353 CB ARG E 14 6.243 0.664 -7.521 1.00 0.00 C ATOM 354 CG ARG E 14 6.447 1.029 -8.985 1.00 0.00 C ATOM 355 CD ARG E 14 6.097 -0.104 -9.890 1.00 0.00 C ATOM 356 NE ARG E 14 4.828 0.107 -10.567 1.00 0.00 N ATOM 357 CZ ARG E 14 4.595 1.128 -11.395 1.00 0.00 C ATOM 358 NH1 ARG E 14 5.514 2.059 -11.630 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.412 1.213 -12.004 1.00 0.00 N ATOM 0 H ARG E 14 5.561 0.205 -5.161 1.00 0.00 H new ATOM 0 HA ARG E 14 5.155 2.393 -6.879 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.132 0.953 -6.961 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.153 -0.419 -7.439 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.834 1.895 -9.233 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.486 1.317 -9.147 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.886 -0.232 -10.631 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.050 -1.027 -9.312 1.00 0.00 H new ATOM 0 HE ARG E 14 4.075 -0.561 -10.400 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.424 2.004 -11.173 1.00 0.00 H new ATOM 0 HH12 ARG E 14 5.309 2.828 -12.267 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.699 0.503 -11.835 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.220 1.988 -12.639 1.00 0.00 H new ATOM 373 N ASN E 15 2.946 0.080 -7.081 1.00 0.00 N ATOM 374 CA ASN E 15 1.888 -0.575 -7.842 1.00 0.00 C ATOM 375 C ASN E 15 0.527 -0.259 -7.212 1.00 0.00 C ATOM 376 O ASN E 15 -0.367 -1.110 -7.214 1.00 0.00 O ATOM 377 CB ASN E 15 2.150 -2.063 -8.029 1.00 0.00 C ATOM 378 CG ASN E 15 3.624 -2.415 -8.141 1.00 0.00 C ATOM 379 OD1 ASN E 15 4.377 -2.091 -7.084 1.00 0.00 O flip ATOM 380 ND2 ASN E 15 4.112 -2.743 -9.234 1.00 0.00 N flip ATOM 0 H ASN E 15 2.998 -0.198 -6.101 1.00 0.00 H new ATOM 0 HA ASN E 15 1.876 -0.172 -8.855 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.719 -2.607 -7.189 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.635 -2.403 -8.927 1.00 0.00 H new ATOM 0 HD21 ASN E 15 3.500 -2.983 -10.014 1.00 0.00 H new ATOM 0 HD22 ASN E 15 5.125 -2.773 -9.352 1.00 0.00 H new ATOM 387 N CYS E 16 0.524 0.779 -6.384 1.00 0.00 N ATOM 388 CA CYS E 16 -0.560 0.997 -5.425 1.00 0.00 C ATOM 389 C CYS E 16 -1.742 1.653 -6.129 1.00 0.00 C ATOM 390 O CYS E 16 -1.609 2.715 -6.738 1.00 0.00 O ATOM 391 CB CYS E 16 -0.053 1.819 -4.243 1.00 0.00 C ATOM 392 SG CYS E 16 -1.189 1.969 -2.851 1.00 0.00 S ATOM 0 H CYS E 16 1.259 1.485 -6.355 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.906 0.043 -5.026 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.875 1.373 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.191 2.820 -4.598 1.00 0.00 H new ATOM 397 N ARG E 17 -2.931 1.120 -5.859 1.00 0.00 N ATOM 398 CA ARG E 17 -4.168 1.764 -6.279 1.00 0.00 C ATOM 399 C ARG E 17 -4.796 2.519 -5.109 1.00 0.00 C ATOM 400 O ARG E 17 -5.669 3.366 -5.304 1.00 0.00 O ATOM 401 CB ARG E 17 -5.174 0.749 -6.839 1.00 0.00 C ATOM 402 CG ARG E 17 -5.890 1.198 -8.105 1.00 0.00 C ATOM 403 CD ARG E 17 -7.151 1.930 -7.794 1.00 0.00 C ATOM 404 NE ARG E 17 -8.278 1.027 -7.605 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.365 1.351 -6.904 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.582 2.598 -6.494 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.284 0.416 -6.658 1.00 0.00 N ATOM 0 H ARG E 17 -3.062 0.245 -5.352 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.918 2.466 -7.074 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.651 -0.185 -7.045 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.919 0.535 -6.073 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.230 1.841 -8.688 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.116 0.329 -8.723 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.010 2.526 -6.893 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.375 2.624 -8.604 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.234 0.101 -8.030 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.909 3.332 -6.715 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.422 2.820 -5.959 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.151 -0.534 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.120 0.651 -6.123 1.00 0.00 H new ATOM 421 N ALA E 18 -4.555 2.000 -3.908 1.00 0.00 N ATOM 422 CA ALA E 18 -5.256 2.464 -2.720 1.00 0.00 C ATOM 423 C ALA E 18 -6.757 2.220 -2.859 1.00 0.00 C ATOM 424 O ALA E 18 -7.158 1.209 -3.456 1.00 0.00 O ATOM 425 CB ALA E 18 -4.962 3.940 -2.473 1.00 0.00 C ATOM 426 OXT ALA E 18 -7.551 2.902 -2.194 1.00 0.00 O ATOM 0 H ALA E 18 -3.878 1.257 -3.734 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.900 1.899 -1.859 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.493 4.273 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.890 4.079 -2.330 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.292 4.525 -3.331 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.424 0.686 -1.106 1.00 0.00 ZN