USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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+ -117:sc= 0.151 (180deg=-0.00329) USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 5 ASN : amide:sc= -4.96! C(o=-5!,f=-3!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.302 X(o=-0.3,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.491 5.804 -6.911 1.00 0.00 O ATOM 2 P DA D 1 2.547 6.090 -7.913 1.00 0.00 P ATOM 3 OP1 DA D 1 1.931 6.898 -8.996 1.00 0.00 O ATOM 4 OP2 DA D 1 3.194 4.796 -8.255 1.00 0.00 O ATOM 5 O5' DA D 1 3.657 7.006 -7.200 1.00 0.00 O ATOM 6 C5' DA D 1 4.455 7.892 -7.996 1.00 0.00 C ATOM 7 C4' DA D 1 5.866 7.972 -7.470 1.00 0.00 C ATOM 8 O4' DA D 1 5.913 8.745 -6.243 1.00 0.00 O ATOM 9 C3' DA D 1 6.528 6.639 -7.102 1.00 0.00 C ATOM 10 O3' DA D 1 7.151 6.089 -8.268 1.00 0.00 O ATOM 11 C2' DA D 1 7.596 7.093 -6.113 1.00 0.00 C ATOM 12 C1' DA D 1 6.846 8.174 -5.361 1.00 0.00 C ATOM 13 N9 DA D 1 6.138 7.683 -4.141 1.00 0.00 N ATOM 14 C8 DA D 1 4.838 7.285 -4.022 1.00 0.00 C ATOM 15 N7 DA D 1 4.504 6.950 -2.815 1.00 0.00 N ATOM 16 C5 DA D 1 5.647 7.200 -2.069 1.00 0.00 C ATOM 17 C6 DA D 1 5.938 7.047 -0.704 1.00 0.00 C ATOM 18 N6 DA D 1 5.065 6.567 0.192 1.00 0.00 N ATOM 19 N1 DA D 1 7.174 7.389 -0.295 1.00 0.00 N ATOM 20 C2 DA D 1 8.046 7.849 -1.189 1.00 0.00 C ATOM 21 N3 DA D 1 7.886 8.035 -2.483 1.00 0.00 N ATOM 22 C4 DA D 1 6.642 7.686 -2.868 1.00 0.00 C ATOM 0 H5' DA D 1 4.008 8.886 -7.999 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.468 7.545 -9.029 1.00 0.00 H new ATOM 0 H4' DA D 1 6.403 8.416 -8.309 1.00 0.00 H new ATOM 0 H3' DA D 1 5.848 5.883 -6.710 1.00 0.00 H new ATOM 0 H2' DA D 1 7.923 6.285 -5.458 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.485 7.478 -6.613 1.00 0.00 H new ATOM 0 H1' DA D 1 7.580 8.900 -5.011 1.00 0.00 H new ATOM 0 H8 DA D 1 4.152 7.252 -4.855 1.00 0.00 H new ATOM 0 H61 DA D 1 5.336 6.479 1.171 1.00 0.00 H new ATOM 0 H62 DA D 1 4.130 6.289 -0.105 1.00 0.00 H new ATOM 0 H2 DA D 1 9.020 8.105 -0.799 1.00 0.00 H new ATOM 34 P DC D 2 8.055 4.833 -7.800 1.00 0.00 P ATOM 35 OP1 DC D 2 9.007 4.510 -8.891 1.00 0.00 O ATOM 36 OP2 DC D 2 7.126 3.769 -7.317 1.00 0.00 O ATOM 37 O5' DC D 2 8.922 5.304 -6.529 1.00 0.00 O ATOM 38 C5' DC D 2 10.149 6.014 -6.733 1.00 0.00 C ATOM 39 C4' DC D 2 11.149 5.644 -5.659 1.00 0.00 C ATOM 40 O4' DC D 2 10.792 6.281 -4.408 1.00 0.00 O ATOM 41 C3' DC D 2 11.226 4.151 -5.315 1.00 0.00 C ATOM 42 O3' DC D 2 12.181 3.524 -6.181 1.00 0.00 O ATOM 43 C2' DC D 2 11.764 4.192 -3.889 1.00 0.00 C ATOM 44 C1' DC D 2 11.015 5.391 -3.346 1.00 0.00 C ATOM 45 N1 DC D 2 9.718 5.051 -2.689 1.00 0.00 N ATOM 46 C2 DC D 2 9.726 4.871 -1.305 1.00 0.00 C ATOM 47 O2 DC D 2 10.809 4.893 -0.709 1.00 0.00 O ATOM 48 N3 DC D 2 8.553 4.589 -0.682 1.00 0.00 N ATOM 49 C4 DC D 2 7.403 4.564 -1.368 1.00 0.00 C ATOM 50 N4 DC D 2 6.288 4.282 -0.712 1.00 0.00 N ATOM 51 C5 DC D 2 7.372 4.783 -2.782 1.00 0.00 C ATOM 52 C6 DC D 2 8.565 4.974 -3.403 1.00 0.00 C ATOM 0 H5' DC D 2 9.964 7.088 -6.714 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.556 5.778 -7.716 1.00 0.00 H new ATOM 0 H4' DC D 2 12.102 5.965 -6.080 1.00 0.00 H new ATOM 0 H3' DC D 2 10.288 3.606 -5.419 1.00 0.00 H new ATOM 0 H2' DC D 2 11.542 3.279 -3.336 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.845 4.329 -3.857 1.00 0.00 H new ATOM 0 H1' DC D 2 11.631 5.837 -2.565 1.00 0.00 H new ATOM 0 H41 DC D 2 5.397 4.256 -1.208 1.00 0.00 H new ATOM 0 H42 DC D 2 6.320 4.091 0.289 1.00 0.00 H new ATOM 0 H5 DC D 2 6.442 4.796 -3.331 1.00 0.00 H new ATOM 0 H6 DC D 2 8.597 5.066 -4.479 1.00 0.00 H new ATOM 64 P DG D 3 12.395 2.007 -5.661 1.00 0.00 P ATOM 65 OP1 DG D 3 13.633 1.469 -6.274 1.00 0.00 O ATOM 66 OP2 DG D 3 11.110 1.274 -5.870 1.00 0.00 O ATOM 67 O5' DG D 3 12.635 2.074 -4.071 1.00 0.00 O ATOM 68 C5' DG D 3 13.935 2.437 -3.578 1.00 0.00 C ATOM 69 C4' DG D 3 14.200 1.713 -2.276 1.00 0.00 C ATOM 70 O4' DG D 3 13.457 2.337 -1.201 1.00 0.00 O ATOM 71 C3' DG D 3 13.742 0.246 -2.249 1.00 0.00 C ATOM 72 O3' DG D 3 14.803 -0.582 -2.734 1.00 0.00 O ATOM 73 C2' DG D 3 13.538 0.021 -0.756 1.00 0.00 C ATOM 74 C1' DG D 3 12.934 1.348 -0.354 1.00 0.00 C ATOM 75 N9 DG D 3 11.441 1.380 -0.402 1.00 0.00 N ATOM 76 C8 DG D 3 10.609 1.679 -1.458 1.00 0.00 C ATOM 77 N7 DG D 3 9.338 1.715 -1.134 1.00 0.00 N ATOM 78 C5 DG D 3 9.322 1.313 0.203 1.00 0.00 C ATOM 79 C6 DG D 3 8.227 1.067 1.069 1.00 0.00 C ATOM 80 O6 DG D 3 7.024 1.177 0.841 1.00 0.00 O ATOM 81 N1 DG D 3 8.660 0.633 2.330 1.00 0.00 N ATOM 82 C2 DG D 3 9.980 0.470 2.706 1.00 0.00 C ATOM 83 N2 DG D 3 10.184 0.044 3.952 1.00 0.00 N ATOM 84 N3 DG D 3 11.005 0.712 1.893 1.00 0.00 N ATOM 85 C4 DG D 3 10.604 1.127 0.663 1.00 0.00 C ATOM 0 H5' DG D 3 13.990 3.515 -3.425 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.699 2.180 -4.312 1.00 0.00 H new ATOM 0 H4' DG D 3 15.283 1.762 -2.166 1.00 0.00 H new ATOM 0 H3' DG D 3 12.863 0.025 -2.854 1.00 0.00 H new ATOM 0 H2' DG D 3 12.871 -0.816 -0.551 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.474 -0.182 -0.236 1.00 0.00 H new ATOM 0 H1' DG D 3 13.197 1.523 0.689 1.00 0.00 H new ATOM 0 H8 DG D 3 10.969 1.866 -2.459 1.00 0.00 H new ATOM 0 H1 DG D 3 7.944 0.421 3.025 1.00 0.00 H new ATOM 0 H21 DG D 3 11.135 -0.097 4.293 1.00 0.00 H new ATOM 0 H22 DG D 3 9.389 -0.141 4.564 1.00 0.00 H new ATOM 97 P DC D 4 14.380 -2.124 -2.490 1.00 0.00 P ATOM 98 OP1 DC D 4 15.592 -2.969 -2.610 1.00 0.00 O ATOM 99 OP2 DC D 4 13.212 -2.415 -3.373 1.00 0.00 O ATOM 100 O5' DC D 4 13.856 -2.245 -0.972 1.00 0.00 O ATOM 101 C5' DC D 4 14.817 -2.331 0.090 1.00 0.00 C ATOM 102 C4' DC D 4 14.260 -3.194 1.206 1.00 0.00 C ATOM 103 O4' DC D 4 13.275 -2.436 1.958 1.00 0.00 O ATOM 104 C3' DC D 4 13.499 -4.448 0.745 1.00 0.00 C ATOM 105 O3' DC D 4 14.423 -5.532 0.621 1.00 0.00 O ATOM 106 C2' DC D 4 12.568 -4.688 1.928 1.00 0.00 C ATOM 107 C1' DC D 4 12.191 -3.266 2.280 1.00 0.00 C ATOM 108 N1 DC D 4 10.952 -2.778 1.608 1.00 0.00 N ATOM 109 C2 DC D 4 9.749 -2.914 2.302 1.00 0.00 C ATOM 110 O2 DC D 4 9.750 -3.511 3.384 1.00 0.00 O ATOM 111 N3 DC D 4 8.610 -2.458 1.722 1.00 0.00 N ATOM 112 C4 DC D 4 8.651 -1.826 0.543 1.00 0.00 C ATOM 113 N4 DC D 4 7.514 -1.393 0.021 1.00 0.00 N ATOM 114 C5 DC D 4 9.882 -1.646 -0.169 1.00 0.00 C ATOM 115 C6 DC D 4 10.996 -2.194 0.383 1.00 0.00 C ATOM 0 H5' DC D 4 15.049 -1.335 0.467 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.749 -2.756 -0.282 1.00 0.00 H new ATOM 0 H4' DC D 4 15.141 -3.495 1.772 1.00 0.00 H new ATOM 0 H3' DC D 4 12.986 -4.351 -0.212 1.00 0.00 H new ATOM 0 H2' DC D 4 11.701 -5.291 1.657 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.068 -5.200 2.751 1.00 0.00 H new ATOM 0 H1' DC D 4 11.967 -3.241 3.347 1.00 0.00 H new ATOM 0 H41 DC D 4 7.517 -0.908 -0.876 1.00 0.00 H new ATOM 0 H42 DC D 4 6.635 -1.544 0.516 1.00 0.00 H new ATOM 0 H5 DC D 4 9.922 -1.101 -1.100 1.00 0.00 H new ATOM 0 H6 DC D 4 11.929 -2.165 -0.160 1.00 0.00 H new ATOM 127 P DC D 5 13.591 -6.881 0.316 1.00 0.00 P ATOM 128 OP1 DC D 5 14.484 -8.045 0.545 1.00 0.00 O ATOM 129 OP2 DC D 5 12.953 -6.726 -1.024 1.00 0.00 O ATOM 130 O5' DC D 5 12.395 -6.984 1.391 1.00 0.00 O ATOM 131 C5' DC D 5 12.680 -7.476 2.705 1.00 0.00 C ATOM 132 C4' DC D 5 11.465 -8.171 3.281 1.00 0.00 C ATOM 133 O4' DC D 5 10.501 -7.174 3.714 1.00 0.00 O ATOM 134 C3' DC D 5 10.682 -9.076 2.325 1.00 0.00 C ATOM 135 O3' DC D 5 11.199 -10.408 2.403 1.00 0.00 O ATOM 136 C2' DC D 5 9.284 -9.041 2.944 1.00 0.00 C ATOM 137 C1' DC D 5 9.208 -7.598 3.389 1.00 0.00 C ATOM 138 N1 DC D 5 8.600 -6.681 2.381 1.00 0.00 N ATOM 139 C2 DC D 5 7.211 -6.542 2.396 1.00 0.00 C ATOM 140 O2 DC D 5 6.555 -7.182 3.226 1.00 0.00 O ATOM 141 N3 DC D 5 6.631 -5.717 1.489 1.00 0.00 N ATOM 142 C4 DC D 5 7.377 -5.050 0.598 1.00 0.00 C ATOM 143 N4 DC D 5 6.764 -4.254 -0.264 1.00 0.00 N ATOM 144 C5 DC D 5 8.800 -5.208 0.544 1.00 0.00 C ATOM 145 C6 DC D 5 9.351 -6.113 1.398 1.00 0.00 C ATOM 0 H5' DC D 5 12.977 -6.651 3.353 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.520 -8.170 2.667 1.00 0.00 H new ATOM 0 H4' DC D 5 11.882 -8.793 4.073 1.00 0.00 H new ATOM 0 H3' DC D 5 10.722 -8.770 1.280 1.00 0.00 H new ATOM 0 H2' DC D 5 8.506 -9.293 2.223 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.183 -9.736 3.777 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.698 -10.989 1.793 1.00 0.00 H new ATOM 0 H1' DC D 5 8.544 -7.555 4.252 1.00 0.00 H new ATOM 0 H41 DC D 5 7.307 -3.734 -0.953 1.00 0.00 H new ATOM 0 H42 DC D 5 5.749 -4.161 -0.239 1.00 0.00 H new ATOM 0 H5 DC D 5 9.407 -4.636 -0.142 1.00 0.00 H new ATOM 0 H6 DC D 5 10.392 -6.383 1.295 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.849 -5.969 6.947 1.00 0.00 N ATOM 159 CA VAL E 1 6.393 -4.600 6.920 1.00 0.00 C ATOM 160 C VAL E 1 5.425 -3.679 6.189 1.00 0.00 C ATOM 161 O VAL E 1 4.337 -4.100 5.785 1.00 0.00 O ATOM 162 CB VAL E 1 7.813 -4.614 6.331 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.805 -4.904 4.838 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.589 -3.337 6.630 1.00 0.00 C ATOM 0 H1 VAL E 1 5.676 -6.255 7.932 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.955 -5.998 6.416 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.531 -6.622 6.512 1.00 0.00 H new ATOM 0 HA VAL E 1 6.490 -4.201 7.930 1.00 0.00 H new ATOM 0 HB VAL E 1 8.335 -5.430 6.831 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.828 -4.905 4.462 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.352 -5.879 4.659 1.00 0.00 H new ATOM 0 HG13 VAL E 1 7.229 -4.136 4.321 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.584 -3.404 6.190 1.00 0.00 H new ATOM 0 HG22 VAL E 1 8.061 -2.483 6.206 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.678 -3.209 7.709 1.00 0.00 H new ATOM 176 N LYS E 2 5.724 -2.382 6.219 1.00 0.00 N ATOM 177 CA LYS E 2 4.724 -1.361 5.914 1.00 0.00 C ATOM 178 C LYS E 2 4.905 -0.855 4.483 1.00 0.00 C ATOM 179 O LYS E 2 5.884 -0.159 4.190 1.00 0.00 O ATOM 180 CB LYS E 2 4.815 -0.176 6.874 1.00 0.00 C ATOM 181 CG LYS E 2 6.213 0.440 6.968 1.00 0.00 C ATOM 182 CD LYS E 2 6.594 0.842 8.379 1.00 0.00 C ATOM 183 CE LYS E 2 6.078 2.155 8.808 1.00 0.00 C ATOM 184 NZ LYS E 2 4.748 2.052 9.422 1.00 0.00 N ATOM 0 H LYS E 2 6.647 -2.014 6.450 1.00 0.00 H new ATOM 0 HA LYS E 2 3.744 -1.825 6.027 1.00 0.00 H new ATOM 0 HB2 LYS E 2 4.111 0.592 6.555 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.504 -0.501 7.867 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.944 -0.275 6.591 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.261 1.316 6.322 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.230 0.081 9.069 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.681 0.851 8.458 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.772 2.602 9.520 1.00 0.00 H new ATOM 0 HE3 LYS E 2 6.029 2.823 7.948 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.424 2.998 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.079 1.650 8.735 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.798 1.435 10.258 1.00 0.00 H new ATOM 198 N CYS E 3 3.823 -0.920 3.712 1.00 0.00 N ATOM 199 CA CYS E 3 3.666 -0.057 2.533 1.00 0.00 C ATOM 200 C CYS E 3 3.638 1.404 2.972 1.00 0.00 C ATOM 201 O CYS E 3 2.742 1.806 3.725 1.00 0.00 O ATOM 202 CB CYS E 3 2.395 -0.441 1.779 1.00 0.00 C ATOM 203 SG CYS E 3 2.209 0.319 0.150 1.00 0.00 S ATOM 0 H CYS E 3 3.043 -1.556 3.877 1.00 0.00 H new ATOM 0 HA CYS E 3 4.510 -0.192 1.857 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.374 -1.524 1.661 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.533 -0.170 2.389 1.00 0.00 H new ATOM 208 N PHE E 4 4.290 2.243 2.155 1.00 0.00 N ATOM 209 CA PHE E 4 4.372 3.663 2.474 1.00 0.00 C ATOM 210 C PHE E 4 3.648 4.502 1.437 1.00 0.00 C ATOM 211 O PHE E 4 3.170 5.604 1.743 1.00 0.00 O ATOM 212 CB PHE E 4 5.823 4.182 2.638 1.00 0.00 C ATOM 213 CG PHE E 4 6.046 4.830 3.980 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.710 4.214 5.186 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.427 6.173 3.980 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.806 4.914 6.393 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.531 6.886 5.163 1.00 0.00 C ATOM 218 CZ PHE E 4 6.195 6.265 6.369 1.00 0.00 C ATOM 0 H PHE E 4 4.756 1.966 1.291 1.00 0.00 H new ATOM 0 HA PHE E 4 3.882 3.768 3.442 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.520 3.353 2.516 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.042 4.901 1.848 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.373 3.188 5.187 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.644 6.664 3.043 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.585 4.424 7.330 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.868 7.912 5.153 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.234 6.827 7.290 1.00 0.00 H new ATOM 228 N ASN E 5 3.339 3.889 0.300 1.00 0.00 N ATOM 229 CA ASN E 5 2.443 4.481 -0.682 1.00 0.00 C ATOM 230 C ASN E 5 1.073 4.757 -0.060 1.00 0.00 C ATOM 231 O ASN E 5 0.614 5.899 -0.048 1.00 0.00 O ATOM 232 CB ASN E 5 2.359 3.600 -1.938 1.00 0.00 C ATOM 233 CG ASN E 5 1.593 4.254 -3.068 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.174 4.613 -4.105 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.308 4.525 -2.831 1.00 0.00 N ATOM 0 H ASN E 5 3.701 2.973 0.035 1.00 0.00 H new ATOM 0 HA ASN E 5 2.845 5.443 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.367 3.365 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.881 2.655 -1.681 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.238 5.047 -3.516 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.128 4.210 -1.965 1.00 0.00 H new ATOM 242 N CYS E 6 0.639 3.797 0.767 1.00 0.00 N ATOM 243 CA CYS E 6 -0.599 3.961 1.508 1.00 0.00 C ATOM 244 C CYS E 6 -0.348 4.076 3.002 1.00 0.00 C ATOM 245 O CYS E 6 -0.892 4.961 3.670 1.00 0.00 O ATOM 246 CB CYS E 6 -1.632 2.898 1.165 1.00 0.00 C ATOM 247 SG CYS E 6 -1.126 1.195 1.483 1.00 0.00 S ATOM 0 H CYS E 6 1.124 2.915 0.932 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.035 4.908 1.189 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.540 3.101 1.733 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.888 2.992 0.110 1.00 0.00 H new ATOM 252 N GLY E 7 0.322 3.069 3.556 1.00 0.00 N ATOM 253 CA GLY E 7 0.467 2.946 4.996 1.00 0.00 C ATOM 254 C GLY E 7 -0.349 1.776 5.530 1.00 0.00 C ATOM 255 O GLY E 7 -0.426 1.562 6.742 1.00 0.00 O ATOM 0 H GLY E 7 0.773 2.325 3.023 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.518 2.806 5.248 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.144 3.869 5.478 1.00 0.00 H new ATOM 259 N LYS E 8 -0.778 0.909 4.618 1.00 0.00 N ATOM 260 CA LYS E 8 -1.318 -0.393 4.996 1.00 0.00 C ATOM 261 C LYS E 8 -0.207 -1.435 5.029 1.00 0.00 C ATOM 262 O LYS E 8 0.922 -1.170 4.614 1.00 0.00 O ATOM 263 CB LYS E 8 -2.409 -0.855 4.029 1.00 0.00 C ATOM 264 CG LYS E 8 -3.621 0.074 3.972 1.00 0.00 C ATOM 265 CD LYS E 8 -4.942 -0.658 4.114 1.00 0.00 C ATOM 266 CE LYS E 8 -5.468 -0.720 5.491 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.805 -0.120 5.599 1.00 0.00 N ATOM 0 H LYS E 8 -0.762 1.084 3.613 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.758 -0.286 5.988 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.982 -0.941 3.030 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.741 -1.851 4.321 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.538 0.818 4.764 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.612 0.614 3.025 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.682 -0.171 3.479 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.820 -1.675 3.740 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.510 -1.760 5.816 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -4.784 -0.203 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.136 -0.185 6.583 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.761 0.879 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.465 -0.629 4.977 1.00 0.00 H new ATOM 281 N GLU E 9 -0.479 -2.535 5.728 1.00 0.00 N ATOM 282 CA GLU E 9 0.549 -3.522 6.028 1.00 0.00 C ATOM 283 C GLU E 9 0.577 -4.604 4.950 1.00 0.00 C ATOM 284 O GLU E 9 -0.408 -5.320 4.755 1.00 0.00 O ATOM 285 CB GLU E 9 0.228 -4.120 7.404 1.00 0.00 C ATOM 286 CG GLU E 9 0.693 -5.380 7.863 1.00 0.00 C ATOM 287 CD GLU E 9 -0.178 -6.117 8.835 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.186 -6.728 8.523 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.307 -6.130 9.987 1.00 0.00 O ATOM 0 H GLU E 9 -1.403 -2.763 6.096 1.00 0.00 H new ATOM 0 HA GLU E 9 1.536 -3.059 6.044 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.567 -3.388 8.137 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.859 -4.158 7.470 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.848 -6.020 6.995 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.668 -5.232 8.327 1.00 0.00 H new ATOM 296 N GLY E 10 1.778 -4.878 4.447 1.00 0.00 N ATOM 297 CA GLY E 10 2.024 -6.095 3.681 1.00 0.00 C ATOM 298 C GLY E 10 2.820 -5.776 2.418 1.00 0.00 C ATOM 299 O GLY E 10 3.764 -6.496 2.078 1.00 0.00 O ATOM 0 H GLY E 10 2.594 -4.275 4.556 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.571 -6.813 4.292 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.076 -6.562 3.413 1.00 0.00 H new ATOM 303 N HIS E 11 2.271 -4.881 1.600 1.00 0.00 N ATOM 304 CA HIS E 11 2.653 -4.803 0.190 1.00 0.00 C ATOM 305 C HIS E 11 3.454 -3.529 -0.073 1.00 0.00 C ATOM 306 O HIS E 11 3.933 -2.893 0.877 1.00 0.00 O ATOM 307 CB HIS E 11 1.452 -4.865 -0.781 1.00 0.00 C ATOM 308 CG HIS E 11 0.515 -3.697 -0.623 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.532 -3.671 0.263 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.679 -2.413 -1.039 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.984 -2.430 0.369 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.211 -1.634 -0.339 1.00 0.00 N ATOM 0 H HIS E 11 1.564 -4.203 1.886 1.00 0.00 H new ATOM 0 HA HIS E 11 3.264 -5.684 -0.005 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.820 -4.894 -1.806 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.902 -5.791 -0.614 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.904 -4.479 0.762 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.381 -2.068 -1.784 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.846 -2.122 0.943 1.00 0.00 H new ATOM 320 N ILE E 12 3.983 -3.457 -1.294 1.00 0.00 N ATOM 321 CA ILE E 12 4.949 -2.424 -1.659 1.00 0.00 C ATOM 322 C ILE E 12 4.201 -1.163 -2.096 1.00 0.00 C ATOM 323 O ILE E 12 3.315 -1.262 -2.963 1.00 0.00 O ATOM 324 CB ILE E 12 5.879 -2.972 -2.812 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.988 -1.939 -3.115 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.084 -3.370 -4.076 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.430 -2.436 -2.850 1.00 0.00 C ATOM 0 H ILE E 12 3.757 -4.105 -2.049 1.00 0.00 H new ATOM 0 HA ILE E 12 5.575 -2.167 -0.805 1.00 0.00 H new ATOM 0 HB ILE E 12 6.348 -3.893 -2.467 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.909 -1.638 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.809 -1.048 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.771 -3.740 -4.837 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.367 -4.152 -3.824 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.552 -2.500 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.138 -1.643 -3.091 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.534 -2.708 -1.800 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.635 -3.307 -3.472 1.00 0.00 H new ATOM 339 N ALA E 13 4.884 -0.045 -1.935 1.00 0.00 N ATOM 340 CA ALA E 13 4.588 1.183 -2.672 1.00 0.00 C ATOM 341 C ALA E 13 4.473 0.971 -4.167 1.00 0.00 C ATOM 342 O ALA E 13 3.545 1.469 -4.815 1.00 0.00 O ATOM 343 CB ALA E 13 5.743 2.137 -2.353 1.00 0.00 C ATOM 0 H ALA E 13 5.666 0.044 -1.286 1.00 0.00 H new ATOM 0 HA ALA E 13 3.618 1.576 -2.369 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.588 3.082 -2.873 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.781 2.316 -1.278 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.683 1.692 -2.680 1.00 0.00 H new ATOM 349 N ARG E 14 5.443 0.257 -4.738 1.00 0.00 N ATOM 350 CA ARG E 14 5.606 0.232 -6.191 1.00 0.00 C ATOM 351 C ARG E 14 4.360 -0.309 -6.872 1.00 0.00 C ATOM 352 O ARG E 14 4.184 -0.180 -8.084 1.00 0.00 O ATOM 353 CB ARG E 14 6.829 -0.604 -6.599 1.00 0.00 C ATOM 354 CG ARG E 14 7.685 0.021 -7.690 1.00 0.00 C ATOM 355 CD ARG E 14 7.285 -0.457 -9.046 1.00 0.00 C ATOM 356 NE ARG E 14 6.547 0.554 -9.788 1.00 0.00 N ATOM 357 CZ ARG E 14 7.109 1.344 -10.706 1.00 0.00 C ATOM 358 NH1 ARG E 14 8.427 1.393 -10.867 1.00 0.00 N ATOM 359 NH2 ARG E 14 6.332 2.140 -11.442 1.00 0.00 N ATOM 0 H ARG E 14 6.121 -0.306 -4.224 1.00 0.00 H new ATOM 0 HA ARG E 14 5.764 1.260 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.450 -0.770 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.488 -1.582 -6.938 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.596 1.106 -7.646 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.733 -0.220 -7.513 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.176 -0.740 -9.607 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.672 -1.353 -8.948 1.00 0.00 H new ATOM 0 HE ARG E 14 5.551 0.665 -9.597 1.00 0.00 H new ATOM 0 HH11 ARG E 14 9.034 0.819 -10.282 1.00 0.00 H new ATOM 0 HH12 ARG E 14 8.832 2.005 -11.576 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.322 2.140 -11.300 1.00 0.00 H new ATOM 0 HH22 ARG E 14 6.748 2.749 -12.147 1.00 0.00 H new ATOM 373 N ASN E 15 3.434 -0.814 -6.056 1.00 0.00 N ATOM 374 CA ASN E 15 2.348 -1.650 -6.619 1.00 0.00 C ATOM 375 C ASN E 15 1.009 -1.184 -6.095 1.00 0.00 C ATOM 376 O ASN E 15 0.019 -1.928 -6.117 1.00 0.00 O ATOM 377 CB ASN E 15 2.721 -3.111 -6.485 1.00 0.00 C ATOM 378 CG ASN E 15 1.844 -3.996 -5.639 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.199 -4.931 -6.147 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.796 -3.722 -4.333 1.00 0.00 N ATOM 0 H ASN E 15 3.402 -0.674 -5.046 1.00 0.00 H new ATOM 0 HA ASN E 15 2.225 -1.528 -7.695 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.757 -3.538 -7.487 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.732 -3.161 -6.081 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.216 -4.288 -3.714 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.340 -2.947 -3.954 1.00 0.00 H new ATOM 387 N CYS E 16 0.988 -0.004 -5.487 1.00 0.00 N ATOM 388 CA CYS E 16 -0.092 0.363 -4.561 1.00 0.00 C ATOM 389 C CYS E 16 -1.275 0.913 -5.343 1.00 0.00 C ATOM 390 O CYS E 16 -1.128 1.814 -6.170 1.00 0.00 O ATOM 391 CB CYS E 16 0.442 1.368 -3.541 1.00 0.00 C ATOM 392 SG CYS E 16 -0.658 1.700 -2.152 1.00 0.00 S ATOM 0 H CYS E 16 1.699 0.716 -5.613 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.442 -0.514 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.392 1.000 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.650 2.307 -4.053 1.00 0.00 H new ATOM 397 N ARG E 17 -2.469 0.452 -4.981 1.00 0.00 N ATOM 398 CA ARG E 17 -3.699 1.041 -5.495 1.00 0.00 C ATOM 399 C ARG E 17 -4.400 1.845 -4.409 1.00 0.00 C ATOM 400 O ARG E 17 -5.611 2.060 -4.453 1.00 0.00 O ATOM 401 CB ARG E 17 -4.649 -0.028 -6.052 1.00 0.00 C ATOM 402 CG ARG E 17 -5.285 0.323 -7.388 1.00 0.00 C ATOM 403 CD ARG E 17 -6.478 1.203 -7.217 1.00 0.00 C ATOM 404 NE ARG E 17 -7.441 0.643 -6.281 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.558 0.021 -6.665 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.776 -0.297 -7.936 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.455 -0.333 -5.742 1.00 0.00 N ATOM 0 H ARG E 17 -2.610 -0.325 -4.336 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.425 1.707 -6.313 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.099 -0.963 -6.161 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.440 -0.207 -5.324 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.551 0.823 -8.020 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.578 -0.592 -7.903 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.157 2.183 -6.864 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.958 1.354 -8.184 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.253 0.730 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.081 -0.066 -8.646 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.638 -0.772 -8.202 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.282 -0.128 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.313 -0.809 -6.021 1.00 0.00 H new ATOM 421 N ALA E 18 -3.646 2.173 -3.363 1.00 0.00 N ATOM 422 CA ALA E 18 -4.210 2.815 -2.185 1.00 0.00 C ATOM 423 C ALA E 18 -5.252 1.910 -1.534 1.00 0.00 C ATOM 424 O ALA E 18 -4.968 1.301 -0.492 1.00 0.00 O ATOM 425 CB ALA E 18 -4.812 4.166 -2.555 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.428 1.950 -1.928 1.00 0.00 O ATOM 0 H ALA E 18 -2.642 2.003 -3.310 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.412 2.986 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.230 4.634 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.036 4.808 -2.972 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.601 4.023 -3.294 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.039 0.376 -0.374 1.00 0.00 ZN