USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 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+ -160:sc= -0.0416 (180deg=-0.551) USER MOD Single : E 2 LYS NZ :NH3+ -120:sc= -0.285 (180deg=-1.32) USER MOD Single : E 5 ASN : amide:sc= -6.06! C(o=-6.1!,f=-3.2!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.579 X(o=-0.58,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.761 5.967 -6.922 1.00 0.00 O ATOM 2 P DA D 1 2.848 6.249 -7.892 1.00 0.00 P ATOM 3 OP1 DA D 1 2.278 7.097 -8.970 1.00 0.00 O ATOM 4 OP2 DA D 1 3.471 4.947 -8.248 1.00 0.00 O ATOM 5 O5' DA D 1 3.962 7.122 -7.131 1.00 0.00 O ATOM 6 C5' DA D 1 4.800 8.005 -7.887 1.00 0.00 C ATOM 7 C4' DA D 1 6.200 8.038 -7.326 1.00 0.00 C ATOM 8 O4' DA D 1 6.235 8.782 -6.080 1.00 0.00 O ATOM 9 C3' DA D 1 6.820 6.681 -6.973 1.00 0.00 C ATOM 10 O3' DA D 1 7.458 6.143 -8.136 1.00 0.00 O ATOM 11 C2' DA D 1 7.874 7.087 -5.949 1.00 0.00 C ATOM 12 C1' DA D 1 7.132 8.168 -5.190 1.00 0.00 C ATOM 13 N9 DA D 1 6.383 7.668 -3.999 1.00 0.00 N ATOM 14 C8 DA D 1 5.071 7.299 -3.921 1.00 0.00 C ATOM 15 N7 DA D 1 4.699 6.946 -2.730 1.00 0.00 N ATOM 16 C5 DA D 1 5.829 7.151 -1.951 1.00 0.00 C ATOM 17 C6 DA D 1 6.084 6.960 -0.584 1.00 0.00 C ATOM 18 N6 DA D 1 5.177 6.482 0.280 1.00 0.00 N ATOM 19 N1 DA D 1 7.317 7.262 -0.137 1.00 0.00 N ATOM 20 C2 DA D 1 8.221 7.721 -0.999 1.00 0.00 C ATOM 21 N3 DA D 1 8.098 7.939 -2.292 1.00 0.00 N ATOM 22 C4 DA D 1 6.856 7.629 -2.715 1.00 0.00 C ATOM 0 H5' DA D 1 4.377 9.010 -7.877 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.829 7.682 -8.927 1.00 0.00 H new ATOM 0 H4' DA D 1 6.768 8.487 -8.141 1.00 0.00 H new ATOM 0 H3' DA D 1 6.113 5.933 -6.615 1.00 0.00 H new ATOM 0 H2' DA D 1 8.166 6.257 -5.306 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.783 7.462 -6.419 1.00 0.00 H new ATOM 0 H1' DA D 1 7.875 8.866 -4.805 1.00 0.00 H new ATOM 0 H8 DA D 1 4.405 7.301 -4.771 1.00 0.00 H new ATOM 0 H61 DA D 1 5.421 6.365 1.263 1.00 0.00 H new ATOM 0 H62 DA D 1 4.243 6.235 -0.046 1.00 0.00 H new ATOM 0 H2 DA D 1 9.191 7.946 -0.580 1.00 0.00 H new ATOM 34 P DC D 2 8.320 4.854 -7.675 1.00 0.00 P ATOM 35 OP1 DC D 2 9.289 4.532 -8.750 1.00 0.00 O ATOM 36 OP2 DC D 2 7.353 3.803 -7.240 1.00 0.00 O ATOM 37 O5' DC D 2 9.166 5.275 -6.373 1.00 0.00 O ATOM 38 C5' DC D 2 10.414 5.959 -6.532 1.00 0.00 C ATOM 39 C4' DC D 2 11.378 5.539 -5.443 1.00 0.00 C ATOM 40 O4' DC D 2 11.007 6.157 -4.186 1.00 0.00 O ATOM 41 C3' DC D 2 11.411 4.038 -5.131 1.00 0.00 C ATOM 42 O3' DC D 2 12.371 3.407 -5.989 1.00 0.00 O ATOM 43 C2' DC D 2 11.915 4.034 -3.693 1.00 0.00 C ATOM 44 C1' DC D 2 11.182 5.238 -3.140 1.00 0.00 C ATOM 45 N1 DC D 2 9.861 4.916 -2.523 1.00 0.00 N ATOM 46 C2 DC D 2 9.831 4.705 -1.144 1.00 0.00 C ATOM 47 O2 DC D 2 10.899 4.687 -0.521 1.00 0.00 O ATOM 48 N3 DC D 2 8.637 4.438 -0.555 1.00 0.00 N ATOM 49 C4 DC D 2 7.504 4.457 -1.269 1.00 0.00 C ATOM 50 N4 DC D 2 6.366 4.188 -0.646 1.00 0.00 N ATOM 51 C5 DC D 2 7.512 4.709 -2.677 1.00 0.00 C ATOM 52 C6 DC D 2 8.724 4.884 -3.265 1.00 0.00 C ATOM 0 H5' DC D 2 10.255 7.037 -6.492 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.838 5.735 -7.511 1.00 0.00 H new ATOM 0 H4' DC D 2 12.348 5.845 -5.834 1.00 0.00 H new ATOM 0 H3' DC D 2 10.463 3.519 -5.268 1.00 0.00 H new ATOM 0 H2' DC D 2 11.659 3.115 -3.166 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.998 4.144 -3.633 1.00 0.00 H new ATOM 0 H1' DC D 2 11.789 5.649 -2.334 1.00 0.00 H new ATOM 0 H41 DC D 2 5.487 4.195 -1.164 1.00 0.00 H new ATOM 0 H42 DC D 2 6.369 3.974 0.351 1.00 0.00 H new ATOM 0 H5 DC D 2 6.596 4.758 -3.247 1.00 0.00 H new ATOM 0 H6 DC D 2 8.784 4.999 -4.337 1.00 0.00 H new ATOM 64 P DG D 3 12.536 1.874 -5.499 1.00 0.00 P ATOM 65 OP1 DG D 3 13.775 1.319 -6.094 1.00 0.00 O ATOM 66 OP2 DG D 3 11.239 1.177 -5.756 1.00 0.00 O ATOM 67 O5' DG D 3 12.739 1.899 -3.902 1.00 0.00 O ATOM 68 C5' DG D 3 14.034 2.219 -3.370 1.00 0.00 C ATOM 69 C4' DG D 3 14.250 1.460 -2.079 1.00 0.00 C ATOM 70 O4' DG D 3 13.496 2.077 -1.008 1.00 0.00 O ATOM 71 C3' DG D 3 13.756 0.004 -2.096 1.00 0.00 C ATOM 72 O3' DG D 3 14.808 -0.838 -2.575 1.00 0.00 O ATOM 73 C2' DG D 3 13.510 -0.249 -0.614 1.00 0.00 C ATOM 74 C1' DG D 3 12.929 1.083 -0.197 1.00 0.00 C ATOM 75 N9 DG D 3 11.439 1.153 -0.280 1.00 0.00 N ATOM 76 C8 DG D 3 10.640 1.496 -1.348 1.00 0.00 C ATOM 77 N7 DG D 3 9.362 1.556 -1.054 1.00 0.00 N ATOM 78 C5 DG D 3 9.304 1.125 0.272 1.00 0.00 C ATOM 79 C6 DG D 3 8.182 0.887 1.106 1.00 0.00 C ATOM 80 O6 DG D 3 6.989 1.032 0.852 1.00 0.00 O ATOM 81 N1 DG D 3 8.573 0.414 2.367 1.00 0.00 N ATOM 82 C2 DG D 3 9.880 0.210 2.770 1.00 0.00 C ATOM 83 N2 DG D 3 10.043 -0.249 4.011 1.00 0.00 N ATOM 84 N3 DG D 3 10.930 0.444 1.988 1.00 0.00 N ATOM 85 C4 DG D 3 10.569 0.897 0.758 1.00 0.00 C ATOM 0 H5' DG D 3 14.111 3.291 -3.191 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.809 1.960 -4.091 1.00 0.00 H new ATOM 0 H4' DG D 3 15.331 1.481 -1.942 1.00 0.00 H new ATOM 0 H3' DG D 3 12.886 -0.183 -2.726 1.00 0.00 H new ATOM 0 H2' DG D 3 12.818 -1.074 -0.444 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.428 -0.487 -0.077 1.00 0.00 H new ATOM 0 H1' DG D 3 13.171 1.228 0.856 1.00 0.00 H new ATOM 0 H8 DG D 3 11.029 1.697 -2.335 1.00 0.00 H new ATOM 0 H1 DG D 3 7.836 0.204 3.040 1.00 0.00 H new ATOM 0 H21 DG D 3 10.981 -0.422 4.372 1.00 0.00 H new ATOM 0 H22 DG D 3 9.229 -0.428 4.600 1.00 0.00 H new ATOM 97 P DC D 4 14.341 -2.375 -2.377 1.00 0.00 P ATOM 98 OP1 DC D 4 15.536 -3.247 -2.488 1.00 0.00 O ATOM 99 OP2 DC D 4 13.189 -2.617 -3.294 1.00 0.00 O ATOM 100 O5' DC D 4 13.778 -2.517 -0.876 1.00 0.00 O ATOM 101 C5' DC D 4 14.710 -2.651 0.208 1.00 0.00 C ATOM 102 C4' DC D 4 14.106 -3.525 1.289 1.00 0.00 C ATOM 103 O4' DC D 4 13.121 -2.759 2.035 1.00 0.00 O ATOM 104 C3' DC D 4 13.326 -4.748 0.782 1.00 0.00 C ATOM 105 O3' DC D 4 14.226 -5.852 0.655 1.00 0.00 O ATOM 106 C2' DC D 4 12.360 -4.991 1.936 1.00 0.00 C ATOM 107 C1' DC D 4 12.009 -3.569 2.312 1.00 0.00 C ATOM 108 N1 DC D 4 10.799 -3.035 1.621 1.00 0.00 N ATOM 109 C2 DC D 4 9.577 -3.157 2.283 1.00 0.00 C ATOM 110 O2 DC D 4 9.537 -3.779 3.350 1.00 0.00 O ATOM 111 N3 DC D 4 8.464 -2.661 1.686 1.00 0.00 N ATOM 112 C4 DC D 4 8.549 -2.003 0.524 1.00 0.00 C ATOM 113 N4 DC D 4 7.435 -1.530 -0.015 1.00 0.00 N ATOM 114 C5 DC D 4 9.801 -1.838 -0.154 1.00 0.00 C ATOM 115 C6 DC D 4 10.888 -2.425 0.412 1.00 0.00 C ATOM 0 H5' DC D 4 14.956 -1.670 0.614 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.641 -3.089 -0.151 1.00 0.00 H new ATOM 0 H4' DC D 4 14.966 -3.861 1.868 1.00 0.00 H new ATOM 0 H3' DC D 4 12.839 -4.617 -0.184 1.00 0.00 H new ATOM 0 H2' DC D 4 11.486 -5.566 1.630 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.826 -5.533 2.759 1.00 0.00 H new ATOM 0 H1' DC D 4 11.760 -3.563 3.373 1.00 0.00 H new ATOM 0 H41 DC D 4 7.471 -1.025 -0.900 1.00 0.00 H new ATOM 0 H42 DC D 4 6.541 -1.671 0.455 1.00 0.00 H new ATOM 0 H5 DC D 4 9.877 -1.274 -1.072 1.00 0.00 H new ATOM 0 H6 DC D 4 11.835 -2.406 -0.107 1.00 0.00 H new ATOM 127 P DC D 5 13.369 -7.173 0.299 1.00 0.00 P ATOM 128 OP1 DC D 5 14.228 -8.363 0.523 1.00 0.00 O ATOM 129 OP2 DC D 5 12.768 -6.972 -1.051 1.00 0.00 O ATOM 130 O5' DC D 5 12.145 -7.270 1.342 1.00 0.00 O ATOM 131 C5' DC D 5 12.385 -7.798 2.651 1.00 0.00 C ATOM 132 C4' DC D 5 11.141 -8.476 3.182 1.00 0.00 C ATOM 133 O4' DC D 5 10.191 -7.465 3.614 1.00 0.00 O ATOM 134 C3' DC D 5 10.359 -9.340 2.187 1.00 0.00 C ATOM 135 O3' DC D 5 10.842 -10.686 2.247 1.00 0.00 O ATOM 136 C2' DC D 5 8.948 -9.284 2.773 1.00 0.00 C ATOM 137 C1' DC D 5 8.896 -7.850 3.249 1.00 0.00 C ATOM 138 N1 DC D 5 8.335 -6.896 2.248 1.00 0.00 N ATOM 139 C2 DC D 5 6.950 -6.722 2.233 1.00 0.00 C ATOM 140 O2 DC D 5 6.259 -7.364 3.032 1.00 0.00 O ATOM 141 N3 DC D 5 6.413 -5.863 1.332 1.00 0.00 N ATOM 142 C4 DC D 5 7.196 -5.195 0.474 1.00 0.00 C ATOM 143 N4 DC D 5 6.624 -4.365 -0.384 1.00 0.00 N ATOM 144 C5 DC D 5 8.616 -5.387 0.451 1.00 0.00 C ATOM 145 C6 DC D 5 9.123 -6.324 1.297 1.00 0.00 C ATOM 0 H5' DC D 5 12.685 -6.995 3.325 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.209 -8.511 2.617 1.00 0.00 H new ATOM 0 H4' DC D 5 11.524 -9.126 3.969 1.00 0.00 H new ATOM 0 H3' DC D 5 10.431 -9.012 1.150 1.00 0.00 H new ATOM 0 H2' DC D 5 8.182 -9.500 2.028 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.810 -9.995 3.588 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.342 -11.241 1.613 1.00 0.00 H new ATOM 0 H1' DC D 5 8.213 -7.810 4.097 1.00 0.00 H new ATOM 0 H41 DC D 5 7.196 -3.844 -1.048 1.00 0.00 H new ATOM 0 H42 DC D 5 5.611 -4.247 -0.381 1.00 0.00 H new ATOM 0 H5 DC D 5 9.253 -4.815 -0.207 1.00 0.00 H new ATOM 0 H6 DC D 5 10.159 -6.616 1.213 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 6.582 -4.951 8.439 1.00 0.00 N ATOM 159 CA VAL E 1 6.823 -4.469 7.067 1.00 0.00 C ATOM 160 C VAL E 1 5.561 -3.820 6.518 1.00 0.00 C ATOM 161 O VAL E 1 4.504 -4.443 6.433 1.00 0.00 O ATOM 162 CB VAL E 1 7.364 -5.619 6.198 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.566 -5.187 4.753 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.640 -6.232 6.764 1.00 0.00 C ATOM 0 H1 VAL E 1 7.491 -5.077 8.927 1.00 0.00 H new ATOM 0 H2 VAL E 1 6.005 -4.256 8.955 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.079 -5.860 8.404 1.00 0.00 H new ATOM 0 HA VAL E 1 7.590 -3.695 7.060 1.00 0.00 H new ATOM 0 HB VAL E 1 6.600 -6.396 6.215 1.00 0.00 H new ATOM 0 HG11 VAL E 1 7.949 -6.026 4.172 1.00 0.00 H new ATOM 0 HG12 VAL E 1 6.614 -4.860 4.334 1.00 0.00 H new ATOM 0 HG13 VAL E 1 8.280 -4.364 4.716 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.977 -7.038 6.112 1.00 0.00 H new ATOM 0 HG22 VAL E 1 9.414 -5.467 6.826 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.442 -6.630 7.759 1.00 0.00 H new ATOM 176 N LYS E 2 5.681 -2.545 6.153 1.00 0.00 N ATOM 177 CA LYS E 2 4.514 -1.745 5.807 1.00 0.00 C ATOM 178 C LYS E 2 4.704 -1.086 4.442 1.00 0.00 C ATOM 179 O LYS E 2 5.692 -0.382 4.219 1.00 0.00 O ATOM 180 CB LYS E 2 4.233 -0.663 6.849 1.00 0.00 C ATOM 181 CG LYS E 2 5.449 0.194 7.200 1.00 0.00 C ATOM 182 CD LYS E 2 5.112 1.362 8.109 1.00 0.00 C ATOM 183 CE LYS E 2 4.393 0.997 9.343 1.00 0.00 C ATOM 184 NZ LYS E 2 2.940 0.937 9.140 1.00 0.00 N ATOM 0 H LYS E 2 6.570 -2.049 6.090 1.00 0.00 H new ATOM 0 HA LYS E 2 3.661 -2.423 5.777 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.439 -0.014 6.479 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.861 -1.136 7.758 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.199 -0.431 7.685 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.896 0.574 6.281 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.037 1.871 8.381 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.507 2.076 7.550 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.749 0.029 9.697 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.620 1.724 10.122 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.473 1.621 9.769 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.718 1.168 8.151 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.599 -0.021 9.356 1.00 0.00 H new ATOM 198 N CYS E 3 3.631 -1.085 3.659 1.00 0.00 N ATOM 199 CA CYS E 3 3.526 -0.192 2.502 1.00 0.00 C ATOM 200 C CYS E 3 3.566 1.262 2.966 1.00 0.00 C ATOM 201 O CYS E 3 2.685 1.688 3.727 1.00 0.00 O ATOM 202 CB CYS E 3 2.247 -0.499 1.726 1.00 0.00 C ATOM 203 SG CYS E 3 2.101 0.311 0.116 1.00 0.00 S ATOM 0 H CYS E 3 2.822 -1.689 3.800 1.00 0.00 H new ATOM 0 HA CYS E 3 4.371 -0.354 1.833 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.182 -1.577 1.578 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.393 -0.209 2.338 1.00 0.00 H new ATOM 208 N PHE E 4 4.214 2.091 2.134 1.00 0.00 N ATOM 209 CA PHE E 4 4.375 3.498 2.486 1.00 0.00 C ATOM 210 C PHE E 4 3.723 4.401 1.452 1.00 0.00 C ATOM 211 O PHE E 4 3.280 5.512 1.788 1.00 0.00 O ATOM 212 CB PHE E 4 5.853 3.923 2.679 1.00 0.00 C ATOM 213 CG PHE E 4 6.139 4.366 4.086 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.797 3.616 5.211 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.786 5.594 4.251 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.030 4.116 6.496 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.034 6.105 5.515 1.00 0.00 C ATOM 218 CZ PHE E 4 6.625 5.382 6.638 1.00 0.00 C ATOM 0 H PHE E 4 4.622 1.817 1.240 1.00 0.00 H new ATOM 0 HA PHE E 4 3.875 3.614 3.448 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.505 3.088 2.424 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.089 4.734 1.990 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.349 2.641 5.089 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.097 6.153 3.381 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.757 3.538 7.367 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.539 7.053 5.631 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.767 5.799 7.624 1.00 0.00 H new ATOM 228 N ASN E 5 3.379 3.824 0.305 1.00 0.00 N ATOM 229 CA ASN E 5 2.497 4.473 -0.656 1.00 0.00 C ATOM 230 C ASN E 5 1.144 4.780 -0.014 1.00 0.00 C ATOM 231 O ASN E 5 0.735 5.939 0.050 1.00 0.00 O ATOM 232 CB ASN E 5 2.375 3.634 -1.936 1.00 0.00 C ATOM 233 CG ASN E 5 1.589 4.330 -3.028 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.157 4.737 -4.055 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.319 4.625 -2.742 1.00 0.00 N ATOM 0 H ASN E 5 3.702 2.900 0.018 1.00 0.00 H new ATOM 0 HA ASN E 5 2.931 5.428 -0.953 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.373 3.400 -2.307 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.893 2.686 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.225 5.207 -3.379 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.107 4.269 -1.887 1.00 0.00 H new ATOM 242 N CYS E 6 0.666 3.803 0.769 1.00 0.00 N ATOM 243 CA CYS E 6 -0.578 3.982 1.495 1.00 0.00 C ATOM 244 C CYS E 6 -0.350 4.050 2.996 1.00 0.00 C ATOM 245 O CYS E 6 -0.886 4.929 3.678 1.00 0.00 O ATOM 246 CB CYS E 6 -1.642 2.973 1.103 1.00 0.00 C ATOM 247 SG CYS E 6 -1.233 1.241 1.405 1.00 0.00 S ATOM 0 H CYS E 6 1.119 2.900 0.908 1.00 0.00 H new ATOM 0 HA CYS E 6 -0.977 4.951 1.196 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.558 3.210 1.645 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.859 3.096 0.042 1.00 0.00 H new ATOM 252 N GLY E 7 0.274 3.005 3.534 1.00 0.00 N ATOM 253 CA GLY E 7 0.399 2.848 4.973 1.00 0.00 C ATOM 254 C GLY E 7 -0.436 1.672 5.465 1.00 0.00 C ATOM 255 O GLY E 7 -0.633 1.495 6.668 1.00 0.00 O ATOM 0 H GLY E 7 0.700 2.255 2.990 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.445 2.692 5.237 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.077 3.762 5.472 1.00 0.00 H new ATOM 259 N LYS E 8 -0.780 0.784 4.536 1.00 0.00 N ATOM 260 CA LYS E 8 -1.359 -0.506 4.898 1.00 0.00 C ATOM 261 C LYS E 8 -0.276 -1.578 4.942 1.00 0.00 C ATOM 262 O LYS E 8 0.708 -1.518 4.205 1.00 0.00 O ATOM 263 CB LYS E 8 -2.448 -0.936 3.914 1.00 0.00 C ATOM 264 CG LYS E 8 -3.689 -0.043 3.931 1.00 0.00 C ATOM 265 CD LYS E 8 -4.954 -0.774 3.527 1.00 0.00 C ATOM 266 CE LYS E 8 -6.009 -0.800 4.558 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.873 -1.982 4.436 1.00 0.00 N ATOM 0 H LYS E 8 -0.669 0.933 3.533 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.810 -0.391 5.883 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.031 -0.942 2.907 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.746 -1.959 4.142 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.819 0.369 4.932 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.532 0.799 3.257 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.356 -0.307 2.628 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.696 -1.800 3.265 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.550 -0.788 5.546 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.616 0.102 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.599 -1.959 5.180 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.333 -1.981 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.299 -2.843 4.539 1.00 0.00 H new ATOM 281 N GLU E 9 -0.374 -2.442 5.949 1.00 0.00 N ATOM 282 CA GLU E 9 0.653 -3.442 6.197 1.00 0.00 C ATOM 283 C GLU E 9 0.731 -4.425 5.029 1.00 0.00 C ATOM 284 O GLU E 9 -0.276 -5.029 4.652 1.00 0.00 O ATOM 285 CB GLU E 9 0.292 -4.162 7.502 1.00 0.00 C ATOM 286 CG GLU E 9 0.701 -5.479 7.837 1.00 0.00 C ATOM 287 CD GLU E 9 -0.134 -6.222 8.839 1.00 0.00 C ATOM 288 OE1 GLU E 9 -1.076 -6.842 8.299 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.148 -6.323 10.021 1.00 0.00 O ATOM 0 H GLU E 9 -1.155 -2.467 6.605 1.00 0.00 H new ATOM 0 HA GLU E 9 1.633 -2.974 6.289 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.650 -3.521 8.308 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.797 -4.162 7.554 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.731 -6.067 6.920 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.721 -5.430 8.218 1.00 0.00 H new ATOM 296 N GLY E 10 1.959 -4.763 4.645 1.00 0.00 N ATOM 297 CA GLY E 10 2.202 -5.940 3.818 1.00 0.00 C ATOM 298 C GLY E 10 2.929 -5.547 2.533 1.00 0.00 C ATOM 299 O GLY E 10 3.981 -6.111 2.217 1.00 0.00 O ATOM 0 H GLY E 10 2.799 -4.240 4.893 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.797 -6.666 4.373 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.256 -6.423 3.575 1.00 0.00 H new ATOM 303 N HIS E 11 2.222 -4.818 1.670 1.00 0.00 N ATOM 304 CA HIS E 11 2.574 -4.760 0.252 1.00 0.00 C ATOM 305 C HIS E 11 3.367 -3.490 -0.048 1.00 0.00 C ATOM 306 O HIS E 11 3.868 -2.838 0.879 1.00 0.00 O ATOM 307 CB HIS E 11 1.359 -4.849 -0.697 1.00 0.00 C ATOM 308 CG HIS E 11 0.424 -3.680 -0.570 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.644 -3.633 0.288 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.560 -2.419 -1.062 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.095 -2.388 0.356 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.332 -1.617 -0.391 1.00 0.00 N ATOM 0 H HIS E 11 1.406 -4.262 1.926 1.00 0.00 H new ATOM 0 HA HIS E 11 3.185 -5.642 0.061 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.713 -4.913 -1.726 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.811 -5.769 -0.491 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.031 -4.430 0.794 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.243 -2.106 -1.837 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.949 -2.060 0.930 1.00 0.00 H new ATOM 320 N ILE E 12 3.825 -3.402 -1.294 1.00 0.00 N ATOM 321 CA ILE E 12 4.825 -2.414 -1.686 1.00 0.00 C ATOM 322 C ILE E 12 4.116 -1.130 -2.137 1.00 0.00 C ATOM 323 O ILE E 12 3.260 -1.215 -3.037 1.00 0.00 O ATOM 324 CB ILE E 12 5.711 -3.003 -2.854 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.852 -2.014 -3.184 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.869 -3.360 -4.101 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.279 -2.595 -3.033 1.00 0.00 C ATOM 0 H ILE E 12 3.516 -4.008 -2.054 1.00 0.00 H new ATOM 0 HA ILE E 12 5.473 -2.179 -0.842 1.00 0.00 H new ATOM 0 HB ILE E 12 6.152 -3.941 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.724 -1.663 -4.208 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.759 -1.144 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.521 -3.761 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.121 -4.107 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.371 -2.464 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.012 -1.829 -3.286 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.433 -2.919 -2.004 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.398 -3.446 -3.703 1.00 0.00 H new ATOM 339 N ALA E 13 4.839 -0.036 -1.979 1.00 0.00 N ATOM 340 CA ALA E 13 4.588 1.198 -2.720 1.00 0.00 C ATOM 341 C ALA E 13 4.498 0.986 -4.216 1.00 0.00 C ATOM 342 O ALA E 13 3.583 1.482 -4.882 1.00 0.00 O ATOM 343 CB ALA E 13 5.760 2.125 -2.378 1.00 0.00 C ATOM 0 H ALA E 13 5.623 0.027 -1.330 1.00 0.00 H new ATOM 0 HA ALA E 13 3.622 1.616 -2.436 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.638 3.074 -2.901 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.781 2.303 -1.303 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.695 1.658 -2.687 1.00 0.00 H new ATOM 349 N ARG E 14 5.465 0.248 -4.766 1.00 0.00 N ATOM 350 CA ARG E 14 5.646 0.205 -6.216 1.00 0.00 C ATOM 351 C ARG E 14 4.398 -0.313 -6.911 1.00 0.00 C ATOM 352 O ARG E 14 4.193 -0.098 -8.106 1.00 0.00 O ATOM 353 CB ARG E 14 6.856 -0.660 -6.601 1.00 0.00 C ATOM 354 CG ARG E 14 7.669 -0.126 -7.771 1.00 0.00 C ATOM 355 CD ARG E 14 6.851 -0.035 -9.014 1.00 0.00 C ATOM 356 NE ARG E 14 7.657 -0.217 -10.214 1.00 0.00 N ATOM 357 CZ ARG E 14 7.645 -1.338 -10.939 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.054 -2.445 -10.497 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.283 -1.364 -12.109 1.00 0.00 N ATOM 0 H ARG E 14 6.126 -0.320 -4.236 1.00 0.00 H new ATOM 0 HA ARG E 14 5.830 1.227 -6.548 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.510 -0.754 -5.734 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.506 -1.663 -6.846 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.063 0.859 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.526 -0.777 -7.946 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.066 -0.790 -8.987 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.358 0.936 -9.053 1.00 0.00 H new ATOM 0 HE ARG E 14 8.260 0.549 -10.515 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.596 -2.450 -9.585 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.058 -3.289 -11.070 1.00 0.00 H new ATOM 0 HH21 ARG E 14 8.773 -0.533 -12.441 1.00 0.00 H new ATOM 0 HH22 ARG E 14 8.281 -2.214 -12.672 1.00 0.00 H new ATOM 373 N ASN E 15 3.461 -0.811 -6.098 1.00 0.00 N ATOM 374 CA ASN E 15 2.348 -1.595 -6.683 1.00 0.00 C ATOM 375 C ASN E 15 1.022 -1.101 -6.158 1.00 0.00 C ATOM 376 O ASN E 15 0.008 -1.812 -6.211 1.00 0.00 O ATOM 377 CB ASN E 15 2.671 -3.072 -6.587 1.00 0.00 C ATOM 378 CG ASN E 15 1.784 -3.939 -5.735 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.193 -4.923 -6.218 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.640 -3.579 -4.456 1.00 0.00 N ATOM 0 H ASN E 15 3.439 -0.699 -5.084 1.00 0.00 H new ATOM 0 HA ASN E 15 2.234 -1.437 -7.755 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.665 -3.481 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.690 -3.166 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.030 -4.117 -3.840 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.140 -2.767 -4.095 1.00 0.00 H new ATOM 387 N CYS E 16 1.029 0.069 -5.531 1.00 0.00 N ATOM 388 CA CYS E 16 -0.066 0.458 -4.629 1.00 0.00 C ATOM 389 C CYS E 16 -1.204 1.067 -5.433 1.00 0.00 C ATOM 390 O CYS E 16 -0.981 1.763 -6.425 1.00 0.00 O ATOM 391 CB CYS E 16 0.475 1.420 -3.570 1.00 0.00 C ATOM 392 SG CYS E 16 -0.655 1.771 -2.211 1.00 0.00 S ATOM 0 H CYS E 16 1.770 0.764 -5.624 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.466 -0.416 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.395 1.004 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.739 2.360 -4.055 1.00 0.00 H new ATOM 397 N ARG E 17 -2.413 0.953 -4.890 1.00 0.00 N ATOM 398 CA ARG E 17 -3.565 1.656 -5.439 1.00 0.00 C ATOM 399 C ARG E 17 -3.708 3.029 -4.791 1.00 0.00 C ATOM 400 O ARG E 17 -4.066 4.005 -5.453 1.00 0.00 O ATOM 401 CB ARG E 17 -4.860 0.855 -5.252 1.00 0.00 C ATOM 402 CG ARG E 17 -6.112 1.537 -5.786 1.00 0.00 C ATOM 403 CD ARG E 17 -7.087 1.828 -4.694 1.00 0.00 C ATOM 404 NE ARG E 17 -8.408 1.288 -4.982 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.452 2.050 -5.314 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.306 3.339 -5.609 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.656 1.489 -5.431 1.00 0.00 N ATOM 0 H ARG E 17 -2.619 0.381 -4.071 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.395 1.777 -6.509 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.749 -0.110 -5.747 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.997 0.654 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.836 2.466 -6.285 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.583 0.900 -6.535 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.719 1.406 -3.758 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.160 2.906 -4.551 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.542 0.278 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.380 3.766 -5.584 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.120 3.900 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.771 0.489 -5.267 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.462 2.060 -5.684 1.00 0.00 H new ATOM 421 N ALA E 18 -3.670 3.037 -3.461 1.00 0.00 N ATOM 422 CA ALA E 18 -4.032 4.220 -2.692 1.00 0.00 C ATOM 423 C ALA E 18 -5.488 4.599 -2.956 1.00 0.00 C ATOM 424 O ALA E 18 -6.342 4.375 -2.083 1.00 0.00 O ATOM 425 CB ALA E 18 -3.097 5.377 -3.028 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.758 5.357 -3.900 1.00 0.00 O ATOM 0 H ALA E 18 -3.392 2.236 -2.895 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.926 3.996 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.380 6.254 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.071 5.097 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.171 5.608 -4.091 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.143 0.395 -0.438 1.00 0.00 ZN