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+ 132:sc= 0.11 (180deg=-0.0437) USER MOD Single : E 2 LYS NZ :NH3+ 149:sc= -0.544 (180deg=-0.955) USER MOD Single : E 5 ASN : amide:sc= -3.6! K(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 : amide:sc= -5.57! K(o=-5.6!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 2.105 6.097 -7.101 1.00 0.00 O ATOM 2 P DA D 1 3.237 6.373 -8.019 1.00 0.00 P ATOM 3 OP1 DA D 1 2.722 7.226 -9.121 1.00 0.00 O ATOM 4 OP2 DA D 1 3.867 5.068 -8.349 1.00 0.00 O ATOM 5 O5' DA D 1 4.321 7.237 -7.208 1.00 0.00 O ATOM 6 C5' DA D 1 5.199 8.116 -7.924 1.00 0.00 C ATOM 7 C4' DA D 1 6.572 8.139 -7.300 1.00 0.00 C ATOM 8 O4' DA D 1 6.556 8.881 -6.053 1.00 0.00 O ATOM 9 C3' DA D 1 7.166 6.777 -6.922 1.00 0.00 C ATOM 10 O3' DA D 1 7.852 6.236 -8.056 1.00 0.00 O ATOM 11 C2' DA D 1 8.175 7.175 -5.850 1.00 0.00 C ATOM 12 C1' DA D 1 7.408 8.260 -5.125 1.00 0.00 C ATOM 13 N9 DA D 1 6.602 7.763 -3.969 1.00 0.00 N ATOM 14 C8 DA D 1 5.285 7.403 -3.950 1.00 0.00 C ATOM 15 N7 DA D 1 4.858 7.050 -2.778 1.00 0.00 N ATOM 16 C5 DA D 1 5.953 7.247 -1.948 1.00 0.00 C ATOM 17 C6 DA D 1 6.144 7.053 -0.572 1.00 0.00 C ATOM 18 N6 DA D 1 5.196 6.580 0.249 1.00 0.00 N ATOM 19 N1 DA D 1 7.358 7.347 -0.070 1.00 0.00 N ATOM 20 C2 DA D 1 8.303 7.800 -0.889 1.00 0.00 C ATOM 21 N3 DA D 1 8.239 8.021 -2.186 1.00 0.00 N ATOM 22 C4 DA D 1 7.016 7.720 -2.665 1.00 0.00 C ATOM 0 H5' DA D 1 4.783 9.123 -7.932 1.00 0.00 H new ATOM 0 H5'' DA D 1 5.274 7.794 -8.963 1.00 0.00 H new ATOM 0 H4' DA D 1 7.179 8.585 -8.087 1.00 0.00 H new ATOM 0 H3' DA D 1 6.439 6.032 -6.598 1.00 0.00 H new ATOM 0 H2' DA D 1 8.432 6.342 -5.195 1.00 0.00 H new ATOM 0 H2'' DA D 1 9.108 7.544 -6.277 1.00 0.00 H new ATOM 0 H1' DA D 1 8.138 8.953 -4.707 1.00 0.00 H new ATOM 0 H8 DA D 1 4.658 7.412 -4.829 1.00 0.00 H new ATOM 0 H61 DA D 1 5.395 6.460 1.242 1.00 0.00 H new ATOM 0 H62 DA D 1 4.276 6.340 -0.120 1.00 0.00 H new ATOM 0 H2 DA D 1 9.255 8.017 -0.427 1.00 0.00 H new ATOM 34 P DC D 2 8.684 4.941 -7.559 1.00 0.00 P ATOM 35 OP1 DC D 2 9.699 4.614 -8.590 1.00 0.00 O ATOM 36 OP2 DC D 2 7.692 3.896 -7.169 1.00 0.00 O ATOM 37 O5' DC D 2 9.473 5.355 -6.219 1.00 0.00 O ATOM 38 C5' DC D 2 10.732 6.031 -6.320 1.00 0.00 C ATOM 39 C4' DC D 2 11.643 5.603 -5.190 1.00 0.00 C ATOM 40 O4' DC D 2 11.220 6.222 -3.950 1.00 0.00 O ATOM 41 C3' DC D 2 11.652 4.102 -4.879 1.00 0.00 C ATOM 42 O3' DC D 2 12.646 3.466 -5.694 1.00 0.00 O ATOM 43 C2' DC D 2 12.090 4.092 -3.419 1.00 0.00 C ATOM 44 C1' DC D 2 11.341 5.300 -2.899 1.00 0.00 C ATOM 45 N1 DC D 2 9.992 4.986 -2.342 1.00 0.00 N ATOM 46 C2 DC D 2 9.898 4.774 -0.966 1.00 0.00 C ATOM 47 O2 DC D 2 10.937 4.748 -0.296 1.00 0.00 O ATOM 48 N3 DC D 2 8.677 4.514 -0.432 1.00 0.00 N ATOM 49 C4 DC D 2 7.577 4.541 -1.197 1.00 0.00 C ATOM 50 N4 DC D 2 6.411 4.279 -0.626 1.00 0.00 N ATOM 51 C5 DC D 2 7.651 4.795 -2.603 1.00 0.00 C ATOM 52 C6 DC D 2 8.889 4.963 -3.135 1.00 0.00 C ATOM 0 H5' DC D 2 10.578 7.110 -6.285 1.00 0.00 H new ATOM 0 H5'' DC D 2 11.199 5.806 -7.279 1.00 0.00 H new ATOM 0 H4' DC D 2 12.632 5.903 -5.537 1.00 0.00 H new ATOM 0 H3' DC D 2 10.707 3.589 -5.060 1.00 0.00 H new ATOM 0 H2' DC D 2 11.803 3.174 -2.906 1.00 0.00 H new ATOM 0 H2'' DC D 2 13.170 4.195 -3.309 1.00 0.00 H new ATOM 0 H1' DC D 2 11.914 5.707 -2.066 1.00 0.00 H new ATOM 0 H41 DC D 2 5.556 4.292 -1.182 1.00 0.00 H new ATOM 0 H42 DC D 2 6.368 4.064 0.370 1.00 0.00 H new ATOM 0 H5 DC D 2 6.762 4.851 -3.214 1.00 0.00 H new ATOM 0 H6 DC D 2 8.998 5.080 -4.203 1.00 0.00 H new ATOM 64 P DG D 3 12.778 1.930 -5.199 1.00 0.00 P ATOM 65 OP1 DG D 3 14.039 1.368 -5.738 1.00 0.00 O ATOM 66 OP2 DG D 3 11.490 1.243 -5.515 1.00 0.00 O ATOM 67 O5' DG D 3 12.909 1.952 -3.595 1.00 0.00 O ATOM 68 C5' DG D 3 14.181 2.263 -3.004 1.00 0.00 C ATOM 69 C4' DG D 3 14.333 1.500 -1.706 1.00 0.00 C ATOM 70 O4' DG D 3 13.536 2.122 -0.669 1.00 0.00 O ATOM 71 C3' DG D 3 13.831 0.048 -1.748 1.00 0.00 C ATOM 72 O3' DG D 3 14.898 -0.801 -2.180 1.00 0.00 O ATOM 73 C2' DG D 3 13.516 -0.206 -0.279 1.00 0.00 C ATOM 74 C1' DG D 3 12.926 1.130 0.114 1.00 0.00 C ATOM 75 N9 DG D 3 11.442 1.210 -0.036 1.00 0.00 N ATOM 76 C8 DG D 3 10.694 1.560 -1.139 1.00 0.00 C ATOM 77 N7 DG D 3 9.405 1.628 -0.903 1.00 0.00 N ATOM 78 C5 DG D 3 9.285 1.195 0.419 1.00 0.00 C ATOM 79 C6 DG D 3 8.124 0.964 1.202 1.00 0.00 C ATOM 80 O6 DG D 3 6.945 1.117 0.894 1.00 0.00 O ATOM 81 N1 DG D 3 8.455 0.486 2.478 1.00 0.00 N ATOM 82 C2 DG D 3 9.741 0.274 2.939 1.00 0.00 C ATOM 83 N2 DG D 3 9.844 -0.188 4.185 1.00 0.00 N ATOM 84 N3 DG D 3 10.827 0.502 2.206 1.00 0.00 N ATOM 85 C4 DG D 3 10.524 0.959 0.961 1.00 0.00 C ATOM 0 H5' DG D 3 14.256 3.335 -2.819 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.987 2.000 -3.689 1.00 0.00 H new ATOM 0 H4' DG D 3 15.407 1.512 -1.520 1.00 0.00 H new ATOM 0 H3' DG D 3 12.990 -0.131 -2.418 1.00 0.00 H new ATOM 0 H2' DG D 3 12.811 -1.026 -0.142 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.407 -0.452 0.299 1.00 0.00 H new ATOM 0 H1' DG D 3 13.121 1.272 1.177 1.00 0.00 H new ATOM 0 H8 DG D 3 11.128 1.760 -2.108 1.00 0.00 H new ATOM 0 H1 DG D 3 7.687 0.278 3.116 1.00 0.00 H new ATOM 0 H21 DG D 3 10.764 -0.367 4.588 1.00 0.00 H new ATOM 0 H22 DG D 3 9.003 -0.363 4.735 1.00 0.00 H new ATOM 97 P DC D 4 14.413 -2.335 -2.006 1.00 0.00 P ATOM 98 OP1 DC D 4 15.605 -3.214 -2.064 1.00 0.00 O ATOM 99 OP2 DC D 4 13.301 -2.568 -2.974 1.00 0.00 O ATOM 100 O5' DC D 4 13.782 -2.475 -0.532 1.00 0.00 O ATOM 101 C5' DC D 4 14.662 -2.616 0.592 1.00 0.00 C ATOM 102 C4' DC D 4 14.004 -3.487 1.644 1.00 0.00 C ATOM 103 O4' DC D 4 12.992 -2.716 2.346 1.00 0.00 O ATOM 104 C3' DC D 4 13.240 -4.705 1.101 1.00 0.00 C ATOM 105 O3' DC D 4 14.138 -5.815 1.012 1.00 0.00 O ATOM 106 C2' DC D 4 12.222 -4.943 2.210 1.00 0.00 C ATOM 107 C1' DC D 4 11.863 -3.519 2.571 1.00 0.00 C ATOM 108 N1 DC D 4 10.690 -2.976 1.828 1.00 0.00 N ATOM 109 C2 DC D 4 9.438 -3.091 2.433 1.00 0.00 C ATOM 110 O2 DC D 4 9.345 -3.713 3.497 1.00 0.00 O ATOM 111 N3 DC D 4 8.356 -2.586 1.788 1.00 0.00 N ATOM 112 C4 DC D 4 8.498 -1.928 0.631 1.00 0.00 C ATOM 113 N4 DC D 4 7.413 -1.447 0.044 1.00 0.00 N ATOM 114 C5 DC D 4 9.780 -1.770 0.011 1.00 0.00 C ATOM 115 C6 DC D 4 10.837 -2.365 0.624 1.00 0.00 C ATOM 0 H5' DC D 4 14.895 -1.637 1.010 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.606 -3.060 0.275 1.00 0.00 H new ATOM 0 H4' DC D 4 14.835 -3.829 2.261 1.00 0.00 H new ATOM 0 H3' DC D 4 12.797 -4.570 0.114 1.00 0.00 H new ATOM 0 H2' DC D 4 11.359 -5.512 1.864 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.647 -5.489 3.052 1.00 0.00 H new ATOM 0 H1' DC D 4 11.565 -3.513 3.619 1.00 0.00 H new ATOM 0 H41 DC D 4 7.492 -0.941 -0.838 1.00 0.00 H new ATOM 0 H42 DC D 4 6.498 -1.582 0.474 1.00 0.00 H new ATOM 0 H5 DC D 4 9.901 -1.204 -0.901 1.00 0.00 H new ATOM 0 H6 DC D 4 11.806 -2.352 0.148 1.00 0.00 H new ATOM 127 P DC D 5 13.289 -7.129 0.616 1.00 0.00 P ATOM 128 OP1 DC D 5 14.129 -8.325 0.876 1.00 0.00 O ATOM 129 OP2 DC D 5 12.751 -6.923 -0.760 1.00 0.00 O ATOM 130 O5' DC D 5 12.019 -7.220 1.603 1.00 0.00 O ATOM 131 C5' DC D 5 12.196 -7.751 2.920 1.00 0.00 C ATOM 132 C4' DC D 5 10.924 -8.421 3.393 1.00 0.00 C ATOM 133 O4' DC D 5 9.963 -7.404 3.784 1.00 0.00 O ATOM 134 C3' DC D 5 10.183 -9.278 2.363 1.00 0.00 C ATOM 135 O3' DC D 5 10.653 -10.628 2.442 1.00 0.00 O ATOM 136 C2' DC D 5 8.747 -9.214 2.884 1.00 0.00 C ATOM 137 C1' DC D 5 8.684 -7.780 3.360 1.00 0.00 C ATOM 138 N1 DC D 5 8.174 -6.821 2.336 1.00 0.00 N ATOM 139 C2 DC D 5 6.792 -6.639 2.259 1.00 0.00 C ATOM 140 O2 DC D 5 6.062 -7.277 3.025 1.00 0.00 O ATOM 141 N3 DC D 5 6.302 -5.775 1.336 1.00 0.00 N ATOM 142 C4 DC D 5 7.128 -5.110 0.516 1.00 0.00 C ATOM 143 N4 DC D 5 6.600 -4.276 -0.366 1.00 0.00 N ATOM 144 C5 DC D 5 8.546 -5.312 0.556 1.00 0.00 C ATOM 145 C6 DC D 5 9.008 -6.253 1.423 1.00 0.00 C ATOM 0 H5' DC D 5 12.471 -6.951 3.608 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.016 -8.469 2.922 1.00 0.00 H new ATOM 0 H4' DC D 5 11.266 -9.074 4.196 1.00 0.00 H new ATOM 0 H3' DC D 5 10.306 -8.948 1.331 1.00 0.00 H new ATOM 0 H2' DC D 5 8.015 -9.424 2.104 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.567 -9.926 3.690 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.179 -11.179 1.785 1.00 0.00 H new ATOM 0 H1' DC D 5 7.964 -7.737 4.177 1.00 0.00 H new ATOM 0 H41 DC D 5 7.205 -3.757 -1.002 1.00 0.00 H new ATOM 0 H42 DC D 5 5.588 -4.153 -0.409 1.00 0.00 H new ATOM 0 H5 DC D 5 9.216 -4.744 -0.072 1.00 0.00 H new ATOM 0 H6 DC D 5 10.045 -6.552 1.386 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 6.237 -5.728 7.737 1.00 0.00 N ATOM 159 CA VAL E 1 6.636 -4.405 7.225 1.00 0.00 C ATOM 160 C VAL E 1 5.490 -3.794 6.430 1.00 0.00 C ATOM 161 O VAL E 1 4.501 -4.466 6.127 1.00 0.00 O ATOM 162 CB VAL E 1 7.950 -4.524 6.433 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.769 -5.328 5.155 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.581 -3.168 6.136 1.00 0.00 C ATOM 0 H1 VAL E 1 6.986 -6.420 7.533 1.00 0.00 H new ATOM 0 H2 VAL E 1 6.088 -5.672 8.765 1.00 0.00 H new ATOM 0 H3 VAL E 1 5.354 -6.027 7.275 1.00 0.00 H new ATOM 0 HA VAL E 1 6.838 -3.720 8.048 1.00 0.00 H new ATOM 0 HB VAL E 1 8.642 -5.066 7.077 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.720 -5.388 4.625 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.427 -6.333 5.403 1.00 0.00 H new ATOM 0 HG13 VAL E 1 7.030 -4.840 4.520 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.505 -3.311 5.576 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.889 -2.566 5.547 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.801 -2.656 7.073 1.00 0.00 H new ATOM 176 N LYS E 2 5.533 -2.471 6.275 1.00 0.00 N ATOM 177 CA LYS E 2 4.352 -1.712 5.879 1.00 0.00 C ATOM 178 C LYS E 2 4.576 -1.042 4.526 1.00 0.00 C ATOM 179 O LYS E 2 5.570 -0.338 4.330 1.00 0.00 O ATOM 180 CB LYS E 2 3.986 -0.646 6.911 1.00 0.00 C ATOM 181 CG LYS E 2 5.154 0.243 7.334 1.00 0.00 C ATOM 182 CD LYS E 2 4.782 1.244 8.412 1.00 0.00 C ATOM 183 CE LYS E 2 4.146 0.659 9.607 1.00 0.00 C ATOM 184 NZ LYS E 2 4.792 -0.593 10.020 1.00 0.00 N ATOM 0 H LYS E 2 6.370 -1.906 6.417 1.00 0.00 H new ATOM 0 HA LYS E 2 3.527 -2.421 5.810 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.195 -0.017 6.502 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.579 -1.137 7.795 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.968 -0.385 7.696 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.528 0.780 6.462 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.682 1.776 8.720 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.106 1.984 7.983 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.188 1.376 10.427 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.092 0.472 9.401 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.719 -0.697 11.052 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.321 -1.396 9.557 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 5.795 -0.574 9.744 1.00 0.00 H new ATOM 198 N CYS E 3 3.516 -1.017 3.725 1.00 0.00 N ATOM 199 CA CYS E 3 3.447 -0.133 2.559 1.00 0.00 C ATOM 200 C CYS E 3 3.532 1.325 3.010 1.00 0.00 C ATOM 201 O CYS E 3 2.702 1.769 3.815 1.00 0.00 O ATOM 202 CB CYS E 3 2.168 -0.408 1.776 1.00 0.00 C ATOM 203 SG CYS E 3 2.050 0.398 0.162 1.00 0.00 S ATOM 0 H CYS E 3 2.689 -1.599 3.860 1.00 0.00 H new ATOM 0 HA CYS E 3 4.291 -0.328 1.897 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.076 -1.485 1.632 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.318 -0.094 2.382 1.00 0.00 H new ATOM 208 N PHE E 4 4.131 2.142 2.126 1.00 0.00 N ATOM 209 CA PHE E 4 4.363 3.539 2.477 1.00 0.00 C ATOM 210 C PHE E 4 3.776 4.477 1.431 1.00 0.00 C ATOM 211 O PHE E 4 3.348 5.592 1.784 1.00 0.00 O ATOM 212 CB PHE E 4 5.859 3.882 2.690 1.00 0.00 C ATOM 213 CG PHE E 4 6.332 3.543 4.074 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.615 4.079 5.148 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.433 2.725 4.329 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.905 3.709 6.452 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.771 2.374 5.640 1.00 0.00 C ATOM 218 CZ PHE E 4 6.978 2.849 6.699 1.00 0.00 C ATOM 0 H PHE E 4 4.451 1.866 1.198 1.00 0.00 H new ATOM 0 HA PHE E 4 3.855 3.684 3.430 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.461 3.340 1.960 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.015 4.945 2.506 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.825 4.791 4.959 1.00 0.00 H new ATOM 0 HD2 PHE E 4 8.030 2.359 3.506 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.307 4.082 7.270 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.629 1.747 5.836 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.200 2.547 7.712 1.00 0.00 H new ATOM 228 N ASN E 5 3.377 3.906 0.297 1.00 0.00 N ATOM 229 CA ASN E 5 2.475 4.574 -0.635 1.00 0.00 C ATOM 230 C ASN E 5 1.155 4.911 0.056 1.00 0.00 C ATOM 231 O ASN E 5 0.771 6.076 0.143 1.00 0.00 O ATOM 232 CB ASN E 5 2.293 3.740 -1.909 1.00 0.00 C ATOM 233 CG ASN E 5 1.438 4.428 -2.955 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.946 4.861 -4.003 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.184 4.712 -2.593 1.00 0.00 N ATOM 0 H ASN E 5 3.668 2.974 0.001 1.00 0.00 H new ATOM 0 HA ASN E 5 2.916 5.520 -0.950 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.272 3.521 -2.336 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.838 2.784 -1.648 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.396 5.306 -3.186 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.194 4.335 -1.724 1.00 0.00 H new ATOM 242 N CYS E 6 0.653 3.928 0.816 1.00 0.00 N ATOM 243 CA CYS E 6 -0.613 4.106 1.505 1.00 0.00 C ATOM 244 C CYS E 6 -0.429 4.160 3.012 1.00 0.00 C ATOM 245 O CYS E 6 -1.089 4.941 3.705 1.00 0.00 O ATOM 246 CB CYS E 6 -1.668 3.107 1.069 1.00 0.00 C ATOM 247 SG CYS E 6 -1.295 1.370 1.388 1.00 0.00 S ATOM 0 H CYS E 6 1.100 3.023 0.962 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.001 5.079 1.205 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.604 3.355 1.570 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.837 3.231 -0.001 1.00 0.00 H new ATOM 252 N GLY E 7 0.283 3.162 3.538 1.00 0.00 N ATOM 253 CA GLY E 7 0.512 3.073 4.973 1.00 0.00 C ATOM 254 C GLY E 7 -0.096 1.800 5.543 1.00 0.00 C ATOM 255 O GLY E 7 -0.294 1.672 6.750 1.00 0.00 O ATOM 0 H GLY E 7 0.707 2.411 2.993 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.583 3.092 5.176 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.078 3.941 5.469 1.00 0.00 H new ATOM 259 N LYS E 8 -0.567 0.940 4.639 1.00 0.00 N ATOM 260 CA LYS E 8 -1.141 -0.337 5.044 1.00 0.00 C ATOM 261 C LYS E 8 -0.062 -1.413 5.094 1.00 0.00 C ATOM 262 O LYS E 8 1.112 -1.142 4.833 1.00 0.00 O ATOM 263 CB LYS E 8 -2.252 -0.788 4.093 1.00 0.00 C ATOM 264 CG LYS E 8 -3.527 0.050 4.187 1.00 0.00 C ATOM 265 CD LYS E 8 -4.791 -0.786 4.201 1.00 0.00 C ATOM 266 CE LYS E 8 -5.628 -0.622 5.404 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.736 0.316 5.181 1.00 0.00 N ATOM 0 H LYS E 8 -0.561 1.105 3.632 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.571 -0.195 6.036 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -1.878 -0.750 3.070 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.497 -1.829 4.304 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.490 0.656 5.092 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.564 0.739 3.343 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.387 -0.533 3.324 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.516 -1.837 4.107 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.028 -1.591 5.702 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -5.011 -0.265 6.229 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.299 0.402 6.051 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.355 1.248 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.340 -0.037 4.412 1.00 0.00 H new ATOM 281 N GLU E 9 -0.427 -2.557 5.665 1.00 0.00 N ATOM 282 CA GLU E 9 0.534 -3.613 5.941 1.00 0.00 C ATOM 283 C GLU E 9 0.629 -4.570 4.755 1.00 0.00 C ATOM 284 O GLU E 9 -0.385 -5.090 4.285 1.00 0.00 O ATOM 285 CB GLU E 9 0.066 -4.345 7.206 1.00 0.00 C ATOM 286 CG GLU E 9 -1.104 -5.144 7.288 1.00 0.00 C ATOM 287 CD GLU E 9 -0.914 -6.625 7.431 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.636 -7.370 6.506 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.190 -7.028 8.582 1.00 0.00 O ATOM 0 H GLU E 9 -1.384 -2.774 5.945 1.00 0.00 H new ATOM 0 HA GLU E 9 1.529 -3.197 6.098 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.893 -4.990 7.505 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.036 -3.581 7.976 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.692 -4.795 8.137 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.699 -4.965 6.393 1.00 0.00 H new ATOM 296 N GLY E 10 1.858 -4.972 4.440 1.00 0.00 N ATOM 297 CA GLY E 10 2.083 -6.123 3.574 1.00 0.00 C ATOM 298 C GLY E 10 2.815 -5.698 2.302 1.00 0.00 C ATOM 299 O GLY E 10 3.829 -6.303 1.937 1.00 0.00 O ATOM 0 H GLY E 10 2.710 -4.519 4.771 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.668 -6.875 4.103 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.129 -6.584 3.316 1.00 0.00 H new ATOM 303 N HIS E 11 2.140 -4.881 1.495 1.00 0.00 N ATOM 304 CA HIS E 11 2.487 -4.751 0.081 1.00 0.00 C ATOM 305 C HIS E 11 3.306 -3.487 -0.154 1.00 0.00 C ATOM 306 O HIS E 11 3.667 -2.782 0.790 1.00 0.00 O ATOM 307 CB HIS E 11 1.262 -4.763 -0.862 1.00 0.00 C ATOM 308 CG HIS E 11 0.360 -3.579 -0.676 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.715 -3.552 0.176 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.524 -2.299 -1.106 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.152 -2.305 0.289 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.376 -1.515 -0.424 1.00 0.00 N ATOM 0 H HIS E 11 1.355 -4.303 1.794 1.00 0.00 H new ATOM 0 HA HIS E 11 3.080 -5.632 -0.164 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.608 -4.789 -1.895 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.691 -5.676 -0.694 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.115 -4.363 0.648 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.232 -1.960 -1.848 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.005 -1.989 0.871 1.00 0.00 H new ATOM 320 N ILE E 12 3.808 -3.357 -1.378 1.00 0.00 N ATOM 321 CA ILE E 12 4.787 -2.324 -1.703 1.00 0.00 C ATOM 322 C ILE E 12 4.066 -1.035 -2.092 1.00 0.00 C ATOM 323 O ILE E 12 3.142 -1.073 -2.922 1.00 0.00 O ATOM 324 CB ILE E 12 5.737 -2.836 -2.851 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.840 -1.784 -3.119 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.969 -3.215 -4.138 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.286 -2.294 -2.903 1.00 0.00 C ATOM 0 H ILE E 12 3.552 -3.956 -2.163 1.00 0.00 H new ATOM 0 HA ILE E 12 5.405 -2.108 -0.832 1.00 0.00 H new ATOM 0 HB ILE E 12 6.208 -3.760 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.744 -1.430 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.671 -0.926 -2.468 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.674 -3.561 -4.894 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.257 -4.010 -3.916 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.434 -2.342 -4.513 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.991 -1.490 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.406 -2.620 -1.870 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.480 -3.132 -3.573 1.00 0.00 H new ATOM 339 N ALA E 13 4.781 0.061 -1.919 1.00 0.00 N ATOM 340 CA ALA E 13 4.541 1.308 -2.641 1.00 0.00 C ATOM 341 C ALA E 13 4.392 1.111 -4.136 1.00 0.00 C ATOM 342 O ALA E 13 3.404 1.527 -4.745 1.00 0.00 O ATOM 343 CB ALA E 13 5.757 2.193 -2.336 1.00 0.00 C ATOM 0 H ALA E 13 5.560 0.116 -1.263 1.00 0.00 H new ATOM 0 HA ALA E 13 3.600 1.754 -2.319 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.648 3.150 -2.846 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.825 2.360 -1.261 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.664 1.698 -2.684 1.00 0.00 H new ATOM 349 N ARG E 14 5.373 0.434 -4.738 1.00 0.00 N ATOM 350 CA ARG E 14 5.486 0.414 -6.194 1.00 0.00 C ATOM 351 C ARG E 14 4.249 -0.211 -6.825 1.00 0.00 C ATOM 352 O ARG E 14 4.068 -0.161 -8.044 1.00 0.00 O ATOM 353 CB ARG E 14 6.742 -0.340 -6.649 1.00 0.00 C ATOM 354 CG ARG E 14 7.594 0.403 -7.670 1.00 0.00 C ATOM 355 CD ARG E 14 6.797 0.810 -8.862 1.00 0.00 C ATOM 356 NE ARG E 14 7.643 1.183 -9.987 1.00 0.00 N ATOM 357 CZ ARG E 14 7.781 0.427 -11.078 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.322 -0.820 -11.123 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.449 0.912 -12.126 1.00 0.00 N ATOM 0 H ARG E 14 6.090 -0.100 -4.246 1.00 0.00 H new ATOM 0 HA ARG E 14 5.569 1.449 -6.527 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.355 -0.559 -5.775 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.441 -1.297 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.031 1.287 -7.205 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.421 -0.233 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.143 -0.011 -9.157 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.155 1.650 -8.598 1.00 0.00 H new ATOM 0 HE ARG E 14 8.155 2.064 -9.939 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.851 -1.220 -10.311 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.440 -1.377 -11.969 1.00 0.00 H new ATOM 0 HH21 ARG E 14 8.847 1.850 -12.087 1.00 0.00 H new ATOM 0 HH22 ARG E 14 8.562 0.344 -12.966 1.00 0.00 H new ATOM 373 N ASN E 15 3.576 -1.044 -6.031 1.00 0.00 N ATOM 374 CA ASN E 15 2.480 -1.862 -6.546 1.00 0.00 C ATOM 375 C ASN E 15 1.168 -1.467 -5.889 1.00 0.00 C ATOM 376 O ASN E 15 0.238 -2.269 -5.780 1.00 0.00 O ATOM 377 CB ASN E 15 2.835 -3.329 -6.582 1.00 0.00 C ATOM 378 CG ASN E 15 2.242 -4.222 -5.522 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.988 -5.418 -5.767 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.961 -3.663 -4.347 1.00 0.00 N ATOM 0 H ASN E 15 3.769 -1.169 -5.037 1.00 0.00 H new ATOM 0 HA ASN E 15 2.311 -1.651 -7.602 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.539 -3.721 -7.555 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.920 -3.413 -6.522 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.523 -4.217 -3.611 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.184 -2.681 -4.183 1.00 0.00 H new ATOM 387 N CYS E 16 1.220 -0.336 -5.195 1.00 0.00 N ATOM 388 CA CYS E 16 0.034 0.178 -4.492 1.00 0.00 C ATOM 389 C CYS E 16 -1.032 0.552 -5.495 1.00 0.00 C ATOM 390 O CYS E 16 -1.190 -0.105 -6.536 1.00 0.00 O ATOM 391 CB CYS E 16 0.479 1.346 -3.605 1.00 0.00 C ATOM 392 SG CYS E 16 -0.648 1.783 -2.277 1.00 0.00 S ATOM 0 H CYS E 16 2.055 0.241 -5.100 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.414 -0.578 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.448 1.100 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.626 2.223 -4.236 1.00 0.00 H new ATOM 397 N ARG E 17 -1.827 1.566 -5.177 1.00 0.00 N ATOM 398 CA ARG E 17 -2.978 1.936 -5.981 1.00 0.00 C ATOM 399 C ARG E 17 -3.727 3.099 -5.333 1.00 0.00 C ATOM 400 O ARG E 17 -4.080 4.073 -5.996 1.00 0.00 O ATOM 401 CB ARG E 17 -3.941 0.756 -6.185 1.00 0.00 C ATOM 402 CG ARG E 17 -5.165 1.079 -7.029 1.00 0.00 C ATOM 403 CD ARG E 17 -6.362 1.350 -6.183 1.00 0.00 C ATOM 404 NE ARG E 17 -7.464 0.446 -6.486 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.557 0.823 -7.153 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.630 2.006 -7.756 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.578 -0.026 -7.261 1.00 0.00 N ATOM 0 H ARG E 17 -1.689 2.153 -4.354 1.00 0.00 H new ATOM 0 HA ARG E 17 -2.603 2.238 -6.959 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -3.397 -0.063 -6.655 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.272 0.401 -5.209 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.957 1.947 -7.654 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.375 0.246 -7.700 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.092 1.252 -5.132 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.686 2.380 -6.334 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.397 -0.522 -6.173 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.839 2.649 -7.715 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.477 2.270 -8.259 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.519 -0.952 -6.837 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.419 0.250 -7.768 1.00 0.00 H new ATOM 421 N ALA E 18 -3.801 3.057 -4.006 1.00 0.00 N ATOM 422 CA ALA E 18 -4.319 4.181 -3.238 1.00 0.00 C ATOM 423 C ALA E 18 -5.773 4.458 -3.613 1.00 0.00 C ATOM 424 O ALA E 18 -6.449 5.222 -2.908 1.00 0.00 O ATOM 425 CB ALA E 18 -3.453 5.416 -3.451 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.330 3.750 -4.466 1.00 0.00 O ATOM 0 H ALA E 18 -3.509 2.258 -3.443 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.286 3.925 -2.179 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -3.854 6.246 -2.870 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.434 5.206 -3.127 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.451 5.681 -4.508 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.184 0.494 -0.428 1.00 0.00 ZN