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+ -115:sc= 0.142 (180deg=-0.0106) USER MOD Single : E 2 LYS NZ :NH3+ -126:sc= 1.21 (180deg=-0.115) USER MOD Single : E 5 ASN : amide:sc= -2.39! K(o=-2.4!,f=-1.1) USER MOD Single : E 8 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.291) USER MOD Single : E 15 ASN : amide:sc= -6.88! C(o=-6.9!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.499 6.357 -6.453 1.00 0.00 O ATOM 2 P DA D 1 2.521 6.688 -7.477 1.00 0.00 P ATOM 3 OP1 DA D 1 1.889 7.605 -8.460 1.00 0.00 O ATOM 4 OP2 DA D 1 3.101 5.405 -7.953 1.00 0.00 O ATOM 5 O5' DA D 1 3.695 7.503 -6.744 1.00 0.00 O ATOM 6 C5' DA D 1 4.491 8.424 -7.502 1.00 0.00 C ATOM 7 C4' DA D 1 5.926 8.411 -7.039 1.00 0.00 C ATOM 8 O4' DA D 1 6.057 9.077 -5.756 1.00 0.00 O ATOM 9 C3' DA D 1 6.551 7.029 -6.811 1.00 0.00 C ATOM 10 O3' DA D 1 7.101 6.557 -8.047 1.00 0.00 O ATOM 11 C2' DA D 1 7.678 7.363 -5.841 1.00 0.00 C ATOM 12 C1' DA D 1 7.005 8.402 -4.969 1.00 0.00 C ATOM 13 N9 DA D 1 6.333 7.837 -3.761 1.00 0.00 N ATOM 14 C8 DA D 1 5.024 7.475 -3.614 1.00 0.00 C ATOM 15 N7 DA D 1 4.731 7.053 -2.423 1.00 0.00 N ATOM 16 C5 DA D 1 5.915 7.201 -1.714 1.00 0.00 C ATOM 17 C6 DA D 1 6.260 6.926 -0.382 1.00 0.00 C ATOM 18 N6 DA D 1 5.409 6.404 0.512 1.00 0.00 N ATOM 19 N1 DA D 1 7.525 7.189 -0.004 1.00 0.00 N ATOM 20 C2 DA D 1 8.373 7.691 -0.898 1.00 0.00 C ATOM 21 N3 DA D 1 8.164 7.990 -2.164 1.00 0.00 N ATOM 22 C4 DA D 1 6.892 7.716 -2.517 1.00 0.00 C ATOM 0 H5' DA D 1 4.083 9.430 -7.402 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.445 8.164 -8.560 1.00 0.00 H new ATOM 0 H4' DA D 1 6.442 8.904 -7.863 1.00 0.00 H new ATOM 0 H3' DA D 1 5.861 6.267 -6.450 1.00 0.00 H new ATOM 0 H2' DA D 1 8.003 6.493 -5.271 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.557 7.758 -6.350 1.00 0.00 H new ATOM 0 H1' DA D 1 7.782 9.069 -4.595 1.00 0.00 H new ATOM 0 H8 DA D 1 4.301 7.535 -4.414 1.00 0.00 H new ATOM 0 H61 DA D 1 5.719 6.226 1.467 1.00 0.00 H new ATOM 0 H62 DA D 1 4.452 6.185 0.237 1.00 0.00 H new ATOM 0 H2 DA D 1 9.373 7.880 -0.535 1.00 0.00 H new ATOM 34 P DC D 2 7.976 5.235 -7.725 1.00 0.00 P ATOM 35 OP1 DC D 2 8.865 4.971 -8.882 1.00 0.00 O ATOM 36 OP2 DC D 2 7.028 4.168 -7.287 1.00 0.00 O ATOM 37 O5' DC D 2 8.915 5.569 -6.462 1.00 0.00 O ATOM 38 C5' DC D 2 10.158 6.251 -6.666 1.00 0.00 C ATOM 39 C4' DC D 2 11.189 5.758 -5.673 1.00 0.00 C ATOM 40 O4' DC D 2 10.913 6.301 -4.359 1.00 0.00 O ATOM 41 C3' DC D 2 11.224 4.240 -5.456 1.00 0.00 C ATOM 42 O3' DC D 2 12.115 3.654 -6.414 1.00 0.00 O ATOM 43 C2' DC D 2 11.825 4.144 -4.058 1.00 0.00 C ATOM 44 C1' DC D 2 11.148 5.318 -3.385 1.00 0.00 C ATOM 45 N1 DC D 2 9.869 4.971 -2.698 1.00 0.00 N ATOM 46 C2 DC D 2 9.930 4.677 -1.335 1.00 0.00 C ATOM 47 O2 DC D 2 11.039 4.611 -0.790 1.00 0.00 O ATOM 48 N3 DC D 2 8.777 4.385 -0.682 1.00 0.00 N ATOM 49 C4 DC D 2 7.598 4.457 -1.313 1.00 0.00 C ATOM 50 N4 DC D 2 6.502 4.160 -0.630 1.00 0.00 N ATOM 51 C5 DC D 2 7.512 4.793 -2.701 1.00 0.00 C ATOM 52 C6 DC D 2 8.683 4.994 -3.360 1.00 0.00 C ATOM 0 H5' DC D 2 10.016 7.326 -6.551 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.512 6.083 -7.683 1.00 0.00 H new ATOM 0 H4' DC D 2 12.134 6.080 -6.110 1.00 0.00 H new ATOM 0 H3' DC D 2 10.262 3.738 -5.560 1.00 0.00 H new ATOM 0 H2' DC D 2 11.593 3.197 -3.571 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.911 4.240 -4.066 1.00 0.00 H new ATOM 0 H1' DC D 2 11.815 5.674 -2.600 1.00 0.00 H new ATOM 0 H41 DC D 2 5.590 4.206 -1.084 1.00 0.00 H new ATOM 0 H42 DC D 2 6.571 3.885 0.350 1.00 0.00 H new ATOM 0 H5 DC D 2 6.560 4.883 -3.202 1.00 0.00 H new ATOM 0 H6 DC D 2 8.671 5.175 -4.425 1.00 0.00 H new ATOM 64 P DG D 3 12.293 2.092 -6.029 1.00 0.00 P ATOM 65 OP1 DG D 3 13.482 1.564 -6.741 1.00 0.00 O ATOM 66 OP2 DG D 3 10.974 1.424 -6.237 1.00 0.00 O ATOM 67 O5' DG D 3 12.606 2.019 -4.452 1.00 0.00 O ATOM 68 C5' DG D 3 13.939 2.295 -3.993 1.00 0.00 C ATOM 69 C4' DG D 3 14.233 1.456 -2.768 1.00 0.00 C ATOM 70 O4' DG D 3 13.563 2.014 -1.612 1.00 0.00 O ATOM 71 C3' DG D 3 13.721 0.008 -2.839 1.00 0.00 C ATOM 72 O3' DG D 3 14.727 -0.812 -3.439 1.00 0.00 O ATOM 73 C2' DG D 3 13.573 -0.332 -1.361 1.00 0.00 C ATOM 74 C1' DG D 3 13.040 0.977 -0.825 1.00 0.00 C ATOM 75 N9 DG D 3 11.548 1.065 -0.800 1.00 0.00 N ATOM 76 C8 DG D 3 10.683 1.479 -1.788 1.00 0.00 C ATOM 77 N7 DG D 3 9.429 1.532 -1.403 1.00 0.00 N ATOM 78 C5 DG D 3 9.457 1.021 -0.104 1.00 0.00 C ATOM 79 C6 DG D 3 8.392 0.743 0.791 1.00 0.00 C ATOM 80 O6 DG D 3 7.186 0.913 0.629 1.00 0.00 O ATOM 81 N1 DG D 3 8.863 0.190 1.990 1.00 0.00 N ATOM 82 C2 DG D 3 10.191 -0.048 2.289 1.00 0.00 C ATOM 83 N2 DG D 3 10.433 -0.583 3.486 1.00 0.00 N ATOM 84 N3 DG D 3 11.188 0.224 1.451 1.00 0.00 N ATOM 85 C4 DG D 3 10.749 0.754 0.279 1.00 0.00 C ATOM 0 H5' DG D 3 14.042 3.354 -3.755 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.660 2.074 -4.780 1.00 0.00 H new ATOM 0 H4' DG D 3 15.321 1.458 -2.705 1.00 0.00 H new ATOM 0 H3' DG D 3 12.809 -0.133 -3.418 1.00 0.00 H new ATOM 0 H2' DG D 3 12.883 -1.159 -1.194 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.522 -0.611 -0.903 1.00 0.00 H new ATOM 0 H1' DG D 3 13.356 1.056 0.215 1.00 0.00 H new ATOM 0 H8 DG D 3 11.006 1.736 -2.786 1.00 0.00 H new ATOM 0 H1 DG D 3 8.171 -0.056 2.698 1.00 0.00 H new ATOM 0 H21 DG D 3 11.392 -0.784 3.770 1.00 0.00 H new ATOM 0 H22 DG D 3 9.659 -0.791 4.117 1.00 0.00 H new ATOM 97 P DC D 4 14.255 -2.354 -3.302 1.00 0.00 P ATOM 98 OP1 DC D 4 15.428 -3.227 -3.547 1.00 0.00 O ATOM 99 OP2 DC D 4 13.039 -2.530 -4.149 1.00 0.00 O ATOM 100 O5' DC D 4 13.795 -2.583 -1.776 1.00 0.00 O ATOM 101 C5' DC D 4 14.797 -2.790 -0.770 1.00 0.00 C ATOM 102 C4' DC D 4 14.257 -3.723 0.296 1.00 0.00 C ATOM 103 O4' DC D 4 13.335 -2.995 1.153 1.00 0.00 O ATOM 104 C3' DC D 4 13.428 -4.906 -0.228 1.00 0.00 C ATOM 105 O3' DC D 4 14.304 -6.008 -0.484 1.00 0.00 O ATOM 106 C2' DC D 4 12.542 -5.211 0.974 1.00 0.00 C ATOM 107 C1' DC D 4 12.235 -3.811 1.457 1.00 0.00 C ATOM 108 N1 DC D 4 10.988 -3.226 0.886 1.00 0.00 N ATOM 109 C2 DC D 4 9.812 -3.377 1.622 1.00 0.00 C ATOM 110 O2 DC D 4 9.838 -4.062 2.651 1.00 0.00 O ATOM 111 N3 DC D 4 8.668 -2.836 1.135 1.00 0.00 N ATOM 112 C4 DC D 4 8.681 -2.110 0.011 1.00 0.00 C ATOM 113 N4 DC D 4 7.539 -1.595 -0.420 1.00 0.00 N ATOM 114 C5 DC D 4 9.885 -1.914 -0.741 1.00 0.00 C ATOM 115 C6 DC D 4 11.001 -2.544 -0.288 1.00 0.00 C ATOM 0 H5' DC D 4 15.082 -1.837 -0.324 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.696 -3.214 -1.218 1.00 0.00 H new ATOM 0 H4' DC D 4 15.150 -4.101 0.793 1.00 0.00 H new ATOM 0 H3' DC D 4 12.876 -4.712 -1.148 1.00 0.00 H new ATOM 0 H2' DC D 4 11.642 -5.760 0.696 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.058 -5.805 1.728 1.00 0.00 H new ATOM 0 H1' DC D 4 12.059 -3.867 2.531 1.00 0.00 H new ATOM 0 H41 DC D 4 7.521 -1.038 -1.274 1.00 0.00 H new ATOM 0 H42 DC D 4 6.678 -1.756 0.102 1.00 0.00 H new ATOM 0 H5 DC D 4 9.905 -1.295 -1.626 1.00 0.00 H new ATOM 0 H6 DC D 4 11.910 -2.502 -0.870 1.00 0.00 H new ATOM 127 P DC D 5 13.407 -7.297 -0.858 1.00 0.00 P ATOM 128 OP1 DC D 5 14.265 -8.506 -0.766 1.00 0.00 O ATOM 129 OP2 DC D 5 12.718 -7.009 -2.149 1.00 0.00 O ATOM 130 O5' DC D 5 12.257 -7.447 0.260 1.00 0.00 O ATOM 131 C5' DC D 5 12.580 -8.056 1.515 1.00 0.00 C ATOM 132 C4' DC D 5 11.366 -8.754 2.089 1.00 0.00 C ATOM 133 O4' DC D 5 10.461 -7.763 2.646 1.00 0.00 O ATOM 134 C3' DC D 5 10.507 -9.549 1.101 1.00 0.00 C ATOM 135 O3' DC D 5 10.975 -10.900 1.046 1.00 0.00 O ATOM 136 C2' DC D 5 9.140 -9.517 1.785 1.00 0.00 C ATOM 137 C1' DC D 5 9.140 -8.114 2.349 1.00 0.00 C ATOM 138 N1 DC D 5 8.523 -7.096 1.449 1.00 0.00 N ATOM 139 C2 DC D 5 7.143 -6.910 1.540 1.00 0.00 C ATOM 140 O2 DC D 5 6.500 -7.593 2.346 1.00 0.00 O ATOM 141 N3 DC D 5 6.556 -5.993 0.732 1.00 0.00 N ATOM 142 C4 DC D 5 7.287 -5.281 -0.136 1.00 0.00 C ATOM 143 N4 DC D 5 6.668 -4.395 -0.901 1.00 0.00 N ATOM 144 C5 DC D 5 8.699 -5.483 -0.270 1.00 0.00 C ATOM 145 C6 DC D 5 9.252 -6.474 0.481 1.00 0.00 C ATOM 0 H5' DC D 5 12.936 -7.299 2.213 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.390 -8.773 1.381 1.00 0.00 H new ATOM 0 H4' DC D 5 11.794 -9.454 2.807 1.00 0.00 H new ATOM 0 H3' DC D 5 10.513 -9.159 0.083 1.00 0.00 H new ATOM 0 H2' DC D 5 8.322 -9.680 1.083 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.049 -10.275 2.563 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.426 -11.411 0.416 1.00 0.00 H new ATOM 0 H1' DC D 5 8.518 -8.120 3.244 1.00 0.00 H new ATOM 0 H41 DC D 5 7.200 -3.839 -1.571 1.00 0.00 H new ATOM 0 H42 DC D 5 5.659 -4.268 -0.821 1.00 0.00 H new ATOM 0 H5 DC D 5 9.296 -4.877 -0.936 1.00 0.00 H new ATOM 0 H6 DC D 5 10.276 -6.769 0.308 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.817 -6.759 5.791 1.00 0.00 N ATOM 159 CA VAL E 1 6.036 -5.307 5.915 1.00 0.00 C ATOM 160 C VAL E 1 4.911 -4.556 5.216 1.00 0.00 C ATOM 161 O VAL E 1 3.967 -5.162 4.703 1.00 0.00 O ATOM 162 CB VAL E 1 7.442 -4.947 5.403 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.549 -5.095 3.893 1.00 0.00 C ATOM 164 CG2 VAL E 1 7.892 -3.560 5.846 1.00 0.00 C ATOM 0 H1 VAL E 1 5.646 -7.166 6.733 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.992 -6.935 5.183 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.658 -7.202 5.369 1.00 0.00 H new ATOM 0 HA VAL E 1 6.005 -4.999 6.960 1.00 0.00 H new ATOM 0 HB VAL E 1 8.122 -5.665 5.861 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.557 -4.831 3.572 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.337 -6.127 3.613 1.00 0.00 H new ATOM 0 HG13 VAL E 1 6.830 -4.433 3.411 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.890 -3.360 5.456 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.196 -2.813 5.464 1.00 0.00 H new ATOM 0 HG23 VAL E 1 7.912 -3.514 6.935 1.00 0.00 H new ATOM 176 N LYS E 2 4.921 -3.233 5.370 1.00 0.00 N ATOM 177 CA LYS E 2 3.778 -2.416 4.984 1.00 0.00 C ATOM 178 C LYS E 2 4.110 -1.582 3.748 1.00 0.00 C ATOM 179 O LYS E 2 5.152 -0.922 3.699 1.00 0.00 O ATOM 180 CB LYS E 2 3.328 -1.486 6.109 1.00 0.00 C ATOM 181 CG LYS E 2 4.457 -0.659 6.726 1.00 0.00 C ATOM 182 CD LYS E 2 4.073 -0.026 8.051 1.00 0.00 C ATOM 183 CE LYS E 2 5.031 0.975 8.557 1.00 0.00 C ATOM 184 NZ LYS E 2 4.561 2.350 8.339 1.00 0.00 N ATOM 0 H LYS E 2 5.705 -2.708 5.758 1.00 0.00 H new ATOM 0 HA LYS E 2 2.961 -3.102 4.762 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.566 -0.809 5.723 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.859 -2.081 6.892 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.328 -1.297 6.873 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.750 0.124 6.027 1.00 0.00 H new ATOM 0 HD2 LYS E 2 3.097 0.447 7.943 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.964 -0.814 8.796 1.00 0.00 H new ATOM 0 HE2 LYS E 2 5.195 0.813 9.622 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.993 0.838 8.062 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 5.290 2.889 7.829 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.686 2.333 7.777 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 4.374 2.802 9.257 1.00 0.00 H new ATOM 198 N CYS E 3 3.098 -1.387 2.909 1.00 0.00 N ATOM 199 CA CYS E 3 3.145 -0.347 1.878 1.00 0.00 C ATOM 200 C CYS E 3 3.270 1.025 2.530 1.00 0.00 C ATOM 201 O CYS E 3 2.473 1.384 3.403 1.00 0.00 O ATOM 202 CB CYS E 3 1.913 -0.448 0.984 1.00 0.00 C ATOM 203 SG CYS E 3 1.947 0.574 -0.505 1.00 0.00 S ATOM 0 H CYS E 3 2.236 -1.932 2.919 1.00 0.00 H new ATOM 0 HA CYS E 3 4.022 -0.491 1.247 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.786 -1.489 0.686 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.036 -0.175 1.571 1.00 0.00 H new ATOM 208 N PHE E 4 3.990 1.915 1.833 1.00 0.00 N ATOM 209 CA PHE E 4 4.298 3.218 2.411 1.00 0.00 C ATOM 210 C PHE E 4 3.690 4.343 1.590 1.00 0.00 C ATOM 211 O PHE E 4 3.514 5.462 2.084 1.00 0.00 O ATOM 212 CB PHE E 4 5.820 3.476 2.577 1.00 0.00 C ATOM 213 CG PHE E 4 6.210 3.675 4.015 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.802 4.771 4.774 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.988 2.679 4.610 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.146 4.868 6.125 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.340 2.755 5.948 1.00 0.00 C ATOM 218 CZ PHE E 4 6.888 3.830 6.717 1.00 0.00 C ATOM 0 H PHE E 4 4.358 1.758 0.895 1.00 0.00 H new ATOM 0 HA PHE E 4 3.855 3.202 3.407 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.376 2.634 2.165 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.102 4.357 2.001 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.215 5.552 4.314 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.320 1.838 4.019 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.846 5.728 6.706 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.959 1.990 6.393 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.110 3.864 7.773 1.00 0.00 H new ATOM 228 N ASN E 5 3.222 4.008 0.392 1.00 0.00 N ATOM 229 CA ASN E 5 2.335 4.896 -0.355 1.00 0.00 C ATOM 230 C ASN E 5 1.041 5.119 0.419 1.00 0.00 C ATOM 231 O ASN E 5 0.592 6.248 0.597 1.00 0.00 O ATOM 232 CB ASN E 5 2.130 4.408 -1.787 1.00 0.00 C ATOM 233 CG ASN E 5 1.309 5.361 -2.635 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.137 6.539 -2.276 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.956 4.920 -3.842 1.00 0.00 N ATOM 0 H ASN E 5 3.440 3.132 -0.082 1.00 0.00 H new ATOM 0 HA ASN E 5 2.806 5.874 -0.457 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.103 4.262 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.637 3.436 -1.765 1.00 0.00 H new ATOM 0 HD21 ASN E 5 0.526 5.558 -4.512 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.115 3.945 -4.095 1.00 0.00 H new ATOM 242 N CYS E 6 0.431 4.013 0.844 1.00 0.00 N ATOM 243 CA CYS E 6 -0.882 4.073 1.468 1.00 0.00 C ATOM 244 C CYS E 6 -0.788 3.824 2.965 1.00 0.00 C ATOM 245 O CYS E 6 -1.552 4.376 3.756 1.00 0.00 O ATOM 246 CB CYS E 6 -1.883 3.153 0.784 1.00 0.00 C ATOM 247 SG CYS E 6 -1.430 1.406 0.745 1.00 0.00 S ATOM 0 H CYS E 6 0.824 3.075 0.767 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.265 5.085 1.335 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.844 3.250 1.289 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.025 3.497 -0.241 1.00 0.00 H new ATOM 252 N GLY E 7 0.120 2.926 3.341 1.00 0.00 N ATOM 253 CA GLY E 7 0.379 2.659 4.750 1.00 0.00 C ATOM 254 C GLY E 7 -0.015 1.229 5.102 1.00 0.00 C ATOM 255 O GLY E 7 0.413 0.688 6.124 1.00 0.00 O ATOM 0 H GLY E 7 0.684 2.376 2.693 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.435 2.816 4.968 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.182 3.360 5.368 1.00 0.00 H new ATOM 259 N LYS E 8 -0.994 0.709 4.367 1.00 0.00 N ATOM 260 CA LYS E 8 -1.644 -0.541 4.736 1.00 0.00 C ATOM 261 C LYS E 8 -0.725 -1.724 4.437 1.00 0.00 C ATOM 262 O LYS E 8 0.273 -1.579 3.728 1.00 0.00 O ATOM 263 CB LYS E 8 -2.966 -0.738 3.994 1.00 0.00 C ATOM 264 CG LYS E 8 -4.200 -0.648 4.893 1.00 0.00 C ATOM 265 CD LYS E 8 -5.467 -1.138 4.220 1.00 0.00 C ATOM 266 CE LYS E 8 -6.575 -1.450 5.142 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.632 -0.517 6.275 1.00 0.00 N ATOM 0 H LYS E 8 -1.353 1.135 3.513 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.853 -0.490 5.804 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -3.046 0.013 3.208 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.955 -1.712 3.505 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.027 -1.233 5.796 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.339 0.387 5.205 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.803 -0.379 3.513 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.232 -2.031 3.641 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -7.519 -1.416 4.598 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.459 -2.467 5.516 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.524 -0.653 6.792 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -5.831 -0.697 6.913 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.582 0.460 5.923 1.00 0.00 H new ATOM 281 N GLU E 9 -0.920 -2.802 5.193 1.00 0.00 N ATOM 282 CA GLU E 9 0.055 -3.885 5.248 1.00 0.00 C ATOM 283 C GLU E 9 -0.028 -4.738 3.985 1.00 0.00 C ATOM 284 O GLU E 9 -1.089 -5.280 3.662 1.00 0.00 O ATOM 285 CB GLU E 9 -0.253 -4.716 6.500 1.00 0.00 C ATOM 286 CG GLU E 9 0.305 -5.991 6.778 1.00 0.00 C ATOM 287 CD GLU E 9 1.798 -6.071 6.909 1.00 0.00 C ATOM 288 OE1 GLU E 9 2.422 -5.651 7.868 1.00 0.00 O ATOM 289 OE2 GLU E 9 2.318 -6.726 5.979 1.00 0.00 O ATOM 0 H GLU E 9 -1.745 -2.947 5.775 1.00 0.00 H new ATOM 0 HA GLU E 9 1.070 -3.492 5.302 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.000 -4.084 7.351 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.335 -4.851 6.514 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.136 -6.358 7.705 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -0.002 -6.674 5.986 1.00 0.00 H new ATOM 296 N GLY E 10 1.141 -5.072 3.443 1.00 0.00 N ATOM 297 CA GLY E 10 1.251 -6.153 2.470 1.00 0.00 C ATOM 298 C GLY E 10 1.984 -5.670 1.219 1.00 0.00 C ATOM 299 O GLY E 10 3.019 -6.230 0.847 1.00 0.00 O ATOM 0 H GLY E 10 2.024 -4.610 3.662 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.786 -6.995 2.911 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.257 -6.512 2.201 1.00 0.00 H new ATOM 303 N HIS E 11 1.299 -4.840 0.436 1.00 0.00 N ATOM 304 CA HIS E 11 1.646 -4.658 -0.974 1.00 0.00 C ATOM 305 C HIS E 11 2.649 -3.525 -1.131 1.00 0.00 C ATOM 306 O HIS E 11 3.184 -3.005 -0.151 1.00 0.00 O ATOM 307 CB HIS E 11 0.422 -4.415 -1.885 1.00 0.00 C ATOM 308 CG HIS E 11 -0.278 -3.118 -1.604 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.316 -2.974 -0.718 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.079 -1.857 -1.967 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.561 -1.684 -0.541 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.687 -0.985 -1.234 1.00 0.00 N ATOM 0 H HIS E 11 0.504 -4.284 0.751 1.00 0.00 H new ATOM 0 HA HIS E 11 2.093 -5.597 -1.301 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.744 -4.428 -2.926 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.284 -5.236 -1.760 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.819 -3.738 -0.267 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.828 -1.590 -2.698 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.349 -1.273 0.072 1.00 0.00 H new ATOM 320 N ILE E 12 2.957 -3.197 -2.384 1.00 0.00 N ATOM 321 CA ILE E 12 4.114 -2.343 -2.674 1.00 0.00 C ATOM 322 C ILE E 12 3.653 -0.981 -3.154 1.00 0.00 C ATOM 323 O ILE E 12 2.762 -0.856 -4.002 1.00 0.00 O ATOM 324 CB ILE E 12 5.066 -3.076 -3.689 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.519 -2.599 -3.480 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.594 -3.001 -5.153 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.951 -1.364 -4.302 1.00 0.00 C ATOM 0 H ILE E 12 2.434 -3.502 -3.205 1.00 0.00 H new ATOM 0 HA ILE E 12 4.692 -2.165 -1.767 1.00 0.00 H new ATOM 0 HB ILE E 12 5.028 -4.143 -3.469 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.658 -2.374 -2.423 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.190 -3.424 -3.721 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.302 -3.529 -5.791 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.611 -3.463 -5.242 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.534 -1.958 -5.463 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.989 -1.120 -4.074 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.855 -1.583 -5.365 1.00 0.00 H new ATOM 0 HD13 ILE E 12 6.315 -0.516 -4.047 1.00 0.00 H new ATOM 339 N ALA E 13 4.406 0.036 -2.782 1.00 0.00 N ATOM 340 CA ALA E 13 4.111 1.419 -3.143 1.00 0.00 C ATOM 341 C ALA E 13 3.978 1.587 -4.647 1.00 0.00 C ATOM 342 O ALA E 13 2.979 2.104 -5.149 1.00 0.00 O ATOM 343 CB ALA E 13 5.280 2.268 -2.607 1.00 0.00 C ATOM 0 H ALA E 13 5.248 -0.070 -2.216 1.00 0.00 H new ATOM 0 HA ALA E 13 3.159 1.731 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.110 3.317 -2.851 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.347 2.153 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.211 1.936 -3.065 1.00 0.00 H new ATOM 349 N ARG E 14 4.850 0.873 -5.374 1.00 0.00 N ATOM 350 CA ARG E 14 4.959 1.122 -6.818 1.00 0.00 C ATOM 351 C ARG E 14 3.708 0.632 -7.531 1.00 0.00 C ATOM 352 O ARG E 14 3.491 0.951 -8.706 1.00 0.00 O ATOM 353 CB ARG E 14 6.206 0.455 -7.403 1.00 0.00 C ATOM 354 CG ARG E 14 6.367 0.583 -8.911 1.00 0.00 C ATOM 355 CD ARG E 14 6.279 2.000 -9.361 1.00 0.00 C ATOM 356 NE ARG E 14 5.258 2.186 -10.385 1.00 0.00 N ATOM 357 CZ ARG E 14 5.096 3.333 -11.050 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.015 4.293 -11.011 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.034 3.481 -11.843 1.00 0.00 N ATOM 0 H ARG E 14 5.466 0.148 -5.006 1.00 0.00 H new ATOM 0 HA ARG E 14 5.054 2.197 -6.971 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.086 0.883 -6.923 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.186 -0.604 -7.145 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.329 0.166 -9.210 1.00 0.00 H new ATOM 0 HG3 ARG E 14 5.596 -0.005 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.056 2.638 -8.506 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.246 2.317 -9.752 1.00 0.00 H new ATOM 0 HE ARG E 14 4.639 1.405 -10.603 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.866 4.162 -10.465 1.00 0.00 H new ATOM 0 HH12 ARG E 14 5.869 5.160 -11.527 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.357 2.723 -11.936 1.00 0.00 H new ATOM 0 HH22 ARG E 14 3.898 4.352 -12.356 1.00 0.00 H new ATOM 373 N ASN E 15 3.144 -0.451 -6.976 1.00 0.00 N ATOM 374 CA ASN E 15 1.962 -1.063 -7.585 1.00 0.00 C ATOM 375 C ASN E 15 0.734 -0.800 -6.729 1.00 0.00 C ATOM 376 O ASN E 15 -0.175 -1.622 -6.627 1.00 0.00 O ATOM 377 CB ASN E 15 2.214 -2.489 -8.016 1.00 0.00 C ATOM 378 CG ASN E 15 1.778 -3.579 -7.068 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.493 -4.715 -7.496 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.677 -3.258 -5.783 1.00 0.00 N ATOM 0 H ASN E 15 3.479 -0.909 -6.128 1.00 0.00 H new ATOM 0 HA ASN E 15 1.734 -0.580 -8.535 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.711 -2.648 -8.970 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.283 -2.604 -8.196 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.357 -3.952 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.920 -2.317 -5.472 1.00 0.00 H new ATOM 387 N CYS E 16 0.622 0.448 -6.271 1.00 0.00 N ATOM 388 CA CYS E 16 -0.395 0.783 -5.266 1.00 0.00 C ATOM 389 C CYS E 16 -1.703 1.146 -5.964 1.00 0.00 C ATOM 390 O CYS E 16 -1.695 1.780 -7.022 1.00 0.00 O ATOM 391 CB CYS E 16 0.118 1.910 -4.376 1.00 0.00 C ATOM 392 SG CYS E 16 -0.892 2.293 -2.933 1.00 0.00 S ATOM 0 H CYS E 16 1.207 1.229 -6.569 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.592 -0.077 -4.625 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.121 1.651 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.210 2.812 -4.981 1.00 0.00 H new ATOM 397 N ARG E 17 -2.801 1.007 -5.223 1.00 0.00 N ATOM 398 CA ARG E 17 -4.064 1.635 -5.596 1.00 0.00 C ATOM 399 C ARG E 17 -4.429 2.720 -4.587 1.00 0.00 C ATOM 400 O ARG E 17 -5.121 3.684 -4.920 1.00 0.00 O ATOM 401 CB ARG E 17 -5.200 0.609 -5.688 1.00 0.00 C ATOM 402 CG ARG E 17 -6.514 1.161 -6.221 1.00 0.00 C ATOM 403 CD ARG E 17 -7.385 1.668 -5.122 1.00 0.00 C ATOM 404 NE ARG E 17 -7.934 0.588 -4.314 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.217 0.222 -4.359 1.00 0.00 C ATOM 406 NH1 ARG E 17 -10.036 0.675 -5.303 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.674 -0.661 -3.469 1.00 0.00 N ATOM 0 H ARG E 17 -2.840 0.464 -4.360 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.933 2.082 -6.582 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.879 -0.211 -6.330 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.373 0.189 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.311 1.967 -6.926 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -7.040 0.381 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.810 2.340 -4.485 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -8.201 2.252 -5.547 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.308 0.087 -3.683 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.688 1.317 -6.015 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -11.012 0.380 -5.316 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.045 -1.048 -2.765 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.652 -0.949 -3.492 1.00 0.00 H new ATOM 421 N ALA E 18 -4.160 2.430 -3.317 1.00 0.00 N ATOM 422 CA ALA E 18 -4.662 3.250 -2.223 1.00 0.00 C ATOM 423 C ALA E 18 -6.189 3.248 -2.217 1.00 0.00 C ATOM 424 O ALA E 18 -6.793 2.594 -1.352 1.00 0.00 O ATOM 425 CB ALA E 18 -4.118 4.671 -2.330 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.802 4.081 -2.901 1.00 0.00 O ATOM 0 H ALA E 18 -3.597 1.632 -3.022 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.317 2.826 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.503 5.271 -1.505 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.029 4.648 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.433 5.111 -3.276 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.226 0.979 -1.168 1.00 0.00 ZN