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+ -124:sc= 0.848 (180deg=-0.00183) USER MOD Single : E 2 LYS NZ :NH3+ -143:sc= -0.125 (180deg=-0.684) USER MOD Single : E 5 ASN : amide:sc= -4.8! C(o=-4.8!,f=-2.9!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.942 X(o=-0.94,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.537 5.874 -6.996 1.00 0.00 O ATOM 2 P DA D 1 2.600 6.184 -7.984 1.00 0.00 P ATOM 3 OP1 DA D 1 1.985 6.996 -9.065 1.00 0.00 O ATOM 4 OP2 DA D 1 3.266 4.901 -8.332 1.00 0.00 O ATOM 5 O5' DA D 1 3.691 7.106 -7.249 1.00 0.00 O ATOM 6 C5' DA D 1 4.486 8.010 -8.028 1.00 0.00 C ATOM 7 C4' DA D 1 5.891 8.102 -7.486 1.00 0.00 C ATOM 8 O4' DA D 1 5.915 8.862 -6.250 1.00 0.00 O ATOM 9 C3' DA D 1 6.565 6.773 -7.124 1.00 0.00 C ATOM 10 O3' DA D 1 7.207 6.243 -8.290 1.00 0.00 O ATOM 11 C2' DA D 1 7.617 7.230 -6.120 1.00 0.00 C ATOM 12 C1' DA D 1 6.846 8.293 -5.365 1.00 0.00 C ATOM 13 N9 DA D 1 6.131 7.781 -4.158 1.00 0.00 N ATOM 14 C8 DA D 1 4.835 7.366 -4.057 1.00 0.00 C ATOM 15 N7 DA D 1 4.492 7.014 -2.857 1.00 0.00 N ATOM 16 C5 DA D 1 5.624 7.271 -2.096 1.00 0.00 C ATOM 17 C6 DA D 1 5.903 7.107 -0.730 1.00 0.00 C ATOM 18 N6 DA D 1 5.026 6.607 0.152 1.00 0.00 N ATOM 19 N1 DA D 1 7.130 7.460 -0.304 1.00 0.00 N ATOM 20 C2 DA D 1 8.006 7.940 -1.184 1.00 0.00 C ATOM 21 N3 DA D 1 7.857 8.138 -2.478 1.00 0.00 N ATOM 22 C4 DA D 1 6.622 7.777 -2.880 1.00 0.00 C ATOM 0 H5' DA D 1 4.026 8.998 -8.025 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.514 7.674 -9.065 1.00 0.00 H new ATOM 0 H4' DA D 1 6.431 8.561 -8.314 1.00 0.00 H new ATOM 0 H3' DA D 1 5.891 6.004 -6.746 1.00 0.00 H new ATOM 0 H2' DA D 1 7.948 6.420 -5.470 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.506 7.631 -6.607 1.00 0.00 H new ATOM 0 H1' DA D 1 7.568 9.023 -5.000 1.00 0.00 H new ATOM 0 H8 DA D 1 4.158 7.334 -4.898 1.00 0.00 H new ATOM 0 H61 DA D 1 5.288 6.512 1.133 1.00 0.00 H new ATOM 0 H62 DA D 1 4.097 6.322 -0.158 1.00 0.00 H new ATOM 0 H2 DA D 1 8.973 8.204 -0.781 1.00 0.00 H new ATOM 34 P DC D 2 8.122 4.993 -7.825 1.00 0.00 P ATOM 35 OP1 DC D 2 9.088 4.693 -8.909 1.00 0.00 O ATOM 36 OP2 DC D 2 7.200 3.913 -7.363 1.00 0.00 O ATOM 37 O5' DC D 2 8.969 5.462 -6.540 1.00 0.00 O ATOM 38 C5' DC D 2 10.189 6.189 -6.724 1.00 0.00 C ATOM 39 C4' DC D 2 11.182 5.819 -5.643 1.00 0.00 C ATOM 40 O4' DC D 2 10.805 6.439 -4.389 1.00 0.00 O ATOM 41 C3' DC D 2 11.274 4.324 -5.313 1.00 0.00 C ATOM 42 O3' DC D 2 12.246 3.718 -6.176 1.00 0.00 O ATOM 43 C2' DC D 2 11.796 4.357 -3.882 1.00 0.00 C ATOM 44 C1' DC D 2 11.027 5.540 -3.334 1.00 0.00 C ATOM 45 N1 DC D 2 9.727 5.178 -2.695 1.00 0.00 N ATOM 46 C2 DC D 2 9.723 4.984 -1.313 1.00 0.00 C ATOM 47 O2 DC D 2 10.799 5.013 -0.705 1.00 0.00 O ATOM 48 N3 DC D 2 8.548 4.681 -0.705 1.00 0.00 N ATOM 49 C4 DC D 2 7.405 4.649 -1.404 1.00 0.00 C ATOM 50 N4 DC D 2 6.287 4.347 -0.762 1.00 0.00 N ATOM 51 C5 DC D 2 7.386 4.883 -2.815 1.00 0.00 C ATOM 52 C6 DC D 2 8.583 5.095 -3.421 1.00 0.00 C ATOM 0 H5' DC D 2 9.991 7.260 -6.696 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.609 5.968 -7.705 1.00 0.00 H new ATOM 0 H4' DC D 2 12.135 6.156 -6.051 1.00 0.00 H new ATOM 0 H3' DC D 2 10.344 3.768 -5.431 1.00 0.00 H new ATOM 0 H2' DC D 2 11.580 3.436 -3.341 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.875 4.507 -3.838 1.00 0.00 H new ATOM 0 H1' DC D 2 11.629 5.984 -2.541 1.00 0.00 H new ATOM 0 H41 DC D 2 5.402 4.315 -1.267 1.00 0.00 H new ATOM 0 H42 DC D 2 6.311 4.147 0.238 1.00 0.00 H new ATOM 0 H5 DC D 2 6.462 4.891 -3.373 1.00 0.00 H new ATOM 0 H6 DC D 2 8.625 5.199 -4.495 1.00 0.00 H new ATOM 64 P DG D 3 12.473 2.198 -5.669 1.00 0.00 P ATOM 65 OP1 DG D 3 13.724 1.681 -6.274 1.00 0.00 O ATOM 66 OP2 DG D 3 11.200 1.451 -5.900 1.00 0.00 O ATOM 67 O5' DG D 3 12.696 2.251 -4.076 1.00 0.00 O ATOM 68 C5' DG D 3 13.986 2.625 -3.565 1.00 0.00 C ATOM 69 C4' DG D 3 14.246 1.891 -2.268 1.00 0.00 C ATOM 70 O4' DG D 3 13.484 2.494 -1.195 1.00 0.00 O ATOM 71 C3' DG D 3 13.806 0.418 -2.261 1.00 0.00 C ATOM 72 O3' DG D 3 14.882 -0.391 -2.743 1.00 0.00 O ATOM 73 C2' DG D 3 13.588 0.175 -0.773 1.00 0.00 C ATOM 74 C1' DG D 3 12.964 1.490 -0.364 1.00 0.00 C ATOM 75 N9 DG D 3 11.472 1.505 -0.428 1.00 0.00 N ATOM 76 C8 DG D 3 10.647 1.804 -1.489 1.00 0.00 C ATOM 77 N7 DG D 3 9.372 1.821 -1.178 1.00 0.00 N ATOM 78 C5 DG D 3 9.348 1.405 0.154 1.00 0.00 C ATOM 79 C6 DG D 3 8.246 1.137 1.006 1.00 0.00 C ATOM 80 O6 DG D 3 7.045 1.235 0.766 1.00 0.00 O ATOM 81 N1 DG D 3 8.671 0.695 2.267 1.00 0.00 N ATOM 82 C2 DG D 3 9.989 0.545 2.655 1.00 0.00 C ATOM 83 N2 DG D 3 10.185 0.108 3.899 1.00 0.00 N ATOM 84 N3 DG D 3 11.020 0.807 1.856 1.00 0.00 N ATOM 85 C4 DG D 3 10.626 1.230 0.626 1.00 0.00 C ATOM 0 H5' DG D 3 14.026 3.702 -3.400 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.761 2.385 -4.293 1.00 0.00 H new ATOM 0 H4' DG D 3 15.327 1.953 -2.145 1.00 0.00 H new ATOM 0 H3' DG D 3 12.936 0.192 -2.878 1.00 0.00 H new ATOM 0 H2' DG D 3 12.929 -0.672 -0.584 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.521 -0.023 -0.245 1.00 0.00 H new ATOM 0 H1' DG D 3 13.214 1.657 0.684 1.00 0.00 H new ATOM 0 H8 DG D 3 11.015 2.006 -2.484 1.00 0.00 H new ATOM 0 H1 DG D 3 7.951 0.466 2.952 1.00 0.00 H new ATOM 0 H21 DG D 3 11.134 -0.025 4.249 1.00 0.00 H new ATOM 0 H22 DG D 3 9.386 -0.094 4.500 1.00 0.00 H new ATOM 97 P DC D 4 14.475 -1.942 -2.520 1.00 0.00 P ATOM 98 OP1 DC D 4 15.699 -2.770 -2.636 1.00 0.00 O ATOM 99 OP2 DC D 4 13.320 -2.238 -3.418 1.00 0.00 O ATOM 100 O5' DC D 4 13.937 -2.085 -1.009 1.00 0.00 O ATOM 101 C5' DC D 4 14.887 -2.170 0.063 1.00 0.00 C ATOM 102 C4' DC D 4 14.330 -3.052 1.163 1.00 0.00 C ATOM 103 O4' DC D 4 13.327 -2.313 1.912 1.00 0.00 O ATOM 104 C3' DC D 4 13.589 -4.310 0.682 1.00 0.00 C ATOM 105 O3' DC D 4 14.527 -5.381 0.556 1.00 0.00 O ATOM 106 C2' DC D 4 12.648 -4.573 1.852 1.00 0.00 C ATOM 107 C1' DC D 4 12.250 -3.159 2.214 1.00 0.00 C ATOM 108 N1 DC D 4 11.012 -2.680 1.534 1.00 0.00 N ATOM 109 C2 DC D 4 9.804 -2.837 2.214 1.00 0.00 C ATOM 110 O2 DC D 4 9.801 -3.446 3.289 1.00 0.00 O ATOM 111 N3 DC D 4 8.666 -2.390 1.626 1.00 0.00 N ATOM 112 C4 DC D 4 8.712 -1.745 0.454 1.00 0.00 C ATOM 113 N4 DC D 4 7.574 -1.320 -0.075 1.00 0.00 N ATOM 114 C5 DC D 4 9.947 -1.543 -0.242 1.00 0.00 C ATOM 115 C6 DC D 4 11.062 -2.082 0.316 1.00 0.00 C ATOM 0 H5' DC D 4 15.101 -1.175 0.453 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.829 -2.578 -0.303 1.00 0.00 H new ATOM 0 H4' DC D 4 15.209 -3.349 1.735 1.00 0.00 H new ATOM 0 H3' DC D 4 13.084 -4.210 -0.279 1.00 0.00 H new ATOM 0 H2' DC D 4 11.792 -5.183 1.565 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.145 -5.087 2.675 1.00 0.00 H new ATOM 0 H1' DC D 4 12.015 -3.147 3.278 1.00 0.00 H new ATOM 0 H41 DC D 4 7.580 -0.826 -0.967 1.00 0.00 H new ATOM 0 H42 DC D 4 6.692 -1.487 0.410 1.00 0.00 H new ATOM 0 H5 DC D 4 9.990 -0.988 -1.167 1.00 0.00 H new ATOM 0 H6 DC D 4 12.001 -2.034 -0.216 1.00 0.00 H new ATOM 127 P DC D 5 13.715 -6.737 0.228 1.00 0.00 P ATOM 128 OP1 DC D 5 14.620 -7.892 0.455 1.00 0.00 O ATOM 129 OP2 DC D 5 13.089 -6.576 -1.116 1.00 0.00 O ATOM 130 O5' DC D 5 12.509 -6.866 1.289 1.00 0.00 O ATOM 131 C5' DC D 5 12.786 -7.368 2.601 1.00 0.00 C ATOM 132 C4' DC D 5 11.574 -8.084 3.157 1.00 0.00 C ATOM 133 O4' DC D 5 10.594 -7.102 3.590 1.00 0.00 O ATOM 134 C3' DC D 5 10.812 -8.988 2.184 1.00 0.00 C ATOM 135 O3' DC D 5 11.344 -10.315 2.254 1.00 0.00 O ATOM 136 C2' DC D 5 9.407 -8.977 2.788 1.00 0.00 C ATOM 137 C1' DC D 5 9.310 -7.539 3.247 1.00 0.00 C ATOM 138 N1 DC D 5 8.700 -6.619 2.242 1.00 0.00 N ATOM 139 C2 DC D 5 7.310 -6.497 2.244 1.00 0.00 C ATOM 140 O2 DC D 5 6.653 -7.153 3.060 1.00 0.00 O ATOM 141 N3 DC D 5 6.729 -5.670 1.339 1.00 0.00 N ATOM 142 C4 DC D 5 7.476 -4.984 0.463 1.00 0.00 C ATOM 143 N4 DC D 5 6.862 -4.187 -0.398 1.00 0.00 N ATOM 144 C5 DC D 5 8.901 -5.125 0.422 1.00 0.00 C ATOM 145 C6 DC D 5 9.454 -6.031 1.273 1.00 0.00 C ATOM 0 H5' DC D 5 13.066 -6.546 3.260 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.635 -8.051 2.565 1.00 0.00 H new ATOM 0 H4' DC D 5 11.990 -8.710 3.947 1.00 0.00 H new ATOM 0 H3' DC D 5 10.860 -8.670 1.142 1.00 0.00 H new ATOM 0 H2' DC D 5 8.640 -9.230 2.056 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.306 -9.682 3.613 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.857 -10.896 1.633 1.00 0.00 H new ATOM 0 H1' DC D 5 8.638 -7.513 4.105 1.00 0.00 H new ATOM 0 H41 DC D 5 7.406 -3.653 -1.076 1.00 0.00 H new ATOM 0 H42 DC D 5 5.845 -4.107 -0.383 1.00 0.00 H new ATOM 0 H5 DC D 5 9.508 -4.540 -0.253 1.00 0.00 H new ATOM 0 H6 DC D 5 10.499 -6.286 1.179 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.842 -5.996 5.629 1.00 0.00 N ATOM 159 CA VAL E 1 6.351 -4.666 6.011 1.00 0.00 C ATOM 160 C VAL E 1 5.198 -3.666 6.029 1.00 0.00 C ATOM 161 O VAL E 1 4.117 -3.949 5.504 1.00 0.00 O ATOM 162 CB VAL E 1 7.524 -4.274 5.102 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.067 -3.889 3.703 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.404 -3.183 5.703 1.00 0.00 C ATOM 0 H1 VAL E 1 6.091 -6.687 6.365 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.808 -5.956 5.527 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.268 -6.284 4.725 1.00 0.00 H new ATOM 0 HA VAL E 1 6.756 -4.676 7.023 1.00 0.00 H new ATOM 0 HB VAL E 1 8.137 -5.171 5.018 1.00 0.00 H new ATOM 0 HG11 VAL E 1 7.933 -3.620 3.098 1.00 0.00 H new ATOM 0 HG12 VAL E 1 6.552 -4.732 3.244 1.00 0.00 H new ATOM 0 HG13 VAL E 1 6.388 -3.038 3.763 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.216 -2.949 5.014 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.806 -2.288 5.877 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.820 -3.531 6.649 1.00 0.00 H new ATOM 176 N LYS E 2 5.540 -2.412 6.319 1.00 0.00 N ATOM 177 CA LYS E 2 4.666 -1.285 6.028 1.00 0.00 C ATOM 178 C LYS E 2 4.868 -0.820 4.584 1.00 0.00 C ATOM 179 O LYS E 2 5.851 -0.130 4.288 1.00 0.00 O ATOM 180 CB LYS E 2 4.922 -0.104 6.966 1.00 0.00 C ATOM 181 CG LYS E 2 6.382 0.349 7.007 1.00 0.00 C ATOM 182 CD LYS E 2 7.034 0.136 8.359 1.00 0.00 C ATOM 183 CE LYS E 2 6.381 0.840 9.478 1.00 0.00 C ATOM 184 NZ LYS E 2 5.653 -0.081 10.360 1.00 0.00 N ATOM 0 H LYS E 2 6.423 -2.153 6.758 1.00 0.00 H new ATOM 0 HA LYS E 2 3.642 -1.628 6.176 1.00 0.00 H new ATOM 0 HB2 LYS E 2 4.300 0.735 6.656 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.608 -0.378 7.973 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.946 -0.194 6.249 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.435 1.406 6.747 1.00 0.00 H new ATOM 0 HD2 LYS E 2 7.045 -0.932 8.577 1.00 0.00 H new ATOM 0 HD3 LYS E 2 8.073 0.460 8.301 1.00 0.00 H new ATOM 0 HE2 LYS E 2 7.133 1.377 10.056 1.00 0.00 H new ATOM 0 HE3 LYS E 2 5.690 1.585 9.083 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 4.778 0.374 10.691 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 5.415 -0.948 9.837 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 6.249 -0.322 11.178 1.00 0.00 H new ATOM 198 N CYS E 3 3.797 -0.901 3.802 1.00 0.00 N ATOM 199 CA CYS E 3 3.656 -0.070 2.598 1.00 0.00 C ATOM 200 C CYS E 3 3.641 1.402 2.994 1.00 0.00 C ATOM 201 O CYS E 3 2.815 1.818 3.814 1.00 0.00 O ATOM 202 CB CYS E 3 2.387 -0.463 1.845 1.00 0.00 C ATOM 203 SG CYS E 3 2.212 0.259 0.197 1.00 0.00 S ATOM 0 H CYS E 3 3.013 -1.530 3.974 1.00 0.00 H new ATOM 0 HA CYS E 3 4.503 -0.232 1.932 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.361 -1.549 1.753 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.524 -0.173 2.444 1.00 0.00 H new ATOM 208 N PHE E 4 4.230 2.226 2.116 1.00 0.00 N ATOM 209 CA PHE E 4 4.369 3.644 2.430 1.00 0.00 C ATOM 210 C PHE E 4 3.668 4.504 1.391 1.00 0.00 C ATOM 211 O PHE E 4 3.197 5.607 1.710 1.00 0.00 O ATOM 212 CB PHE E 4 5.840 4.107 2.574 1.00 0.00 C ATOM 213 CG PHE E 4 6.274 4.201 4.011 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.951 5.277 4.838 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.114 3.194 4.492 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.467 5.355 6.135 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.631 3.250 5.776 1.00 0.00 C ATOM 218 CZ PHE E 4 7.339 4.350 6.585 1.00 0.00 C ATOM 0 H PHE E 4 4.606 1.942 1.211 1.00 0.00 H new ATOM 0 HA PHE E 4 3.894 3.773 3.403 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.491 3.410 2.046 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.960 5.080 2.097 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.297 6.056 4.474 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.364 2.360 3.854 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.199 6.177 6.782 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.254 2.450 6.148 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.787 4.429 7.564 1.00 0.00 H new ATOM 228 N ASN E 5 3.326 3.892 0.262 1.00 0.00 N ATOM 229 CA ASN E 5 2.399 4.487 -0.692 1.00 0.00 C ATOM 230 C ASN E 5 1.047 4.749 -0.027 1.00 0.00 C ATOM 231 O ASN E 5 0.593 5.890 0.036 1.00 0.00 O ATOM 232 CB ASN E 5 2.284 3.624 -1.956 1.00 0.00 C ATOM 233 CG ASN E 5 1.439 4.265 -3.036 1.00 0.00 C ATOM 234 OD1 ASN E 5 1.957 4.674 -4.088 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.158 4.480 -2.733 1.00 0.00 N ATOM 0 H ASN E 5 3.681 2.977 -0.015 1.00 0.00 H new ATOM 0 HA ASN E 5 2.789 5.453 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.282 3.432 -2.350 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.854 2.658 -1.692 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.438 4.999 -3.377 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.225 4.125 -1.857 1.00 0.00 H new ATOM 242 N CYS E 6 0.611 3.755 0.759 1.00 0.00 N ATOM 243 CA CYS E 6 -0.626 3.890 1.504 1.00 0.00 C ATOM 244 C CYS E 6 -0.370 4.011 3.000 1.00 0.00 C ATOM 245 O CYS E 6 -1.016 4.807 3.688 1.00 0.00 O ATOM 246 CB CYS E 6 -1.643 2.814 1.164 1.00 0.00 C ATOM 247 SG CYS E 6 -1.134 1.117 1.505 1.00 0.00 S ATOM 0 H CYS E 6 1.095 2.866 0.888 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.082 4.827 1.186 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.559 3.017 1.719 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.888 2.894 0.105 1.00 0.00 H new ATOM 252 N GLY E 7 0.344 3.020 3.534 1.00 0.00 N ATOM 253 CA GLY E 7 0.500 2.880 4.973 1.00 0.00 C ATOM 254 C GLY E 7 0.153 1.462 5.414 1.00 0.00 C ATOM 255 O GLY E 7 0.613 0.992 6.455 1.00 0.00 O ATOM 0 H GLY E 7 0.822 2.304 2.987 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.526 3.115 5.258 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.144 3.594 5.486 1.00 0.00 H new ATOM 259 N LYS E 8 -0.848 0.891 4.746 1.00 0.00 N ATOM 260 CA LYS E 8 -1.389 -0.399 5.142 1.00 0.00 C ATOM 261 C LYS E 8 -0.310 -1.478 5.045 1.00 0.00 C ATOM 262 O LYS E 8 0.772 -1.229 4.509 1.00 0.00 O ATOM 263 CB LYS E 8 -2.583 -0.811 4.281 1.00 0.00 C ATOM 264 CG LYS E 8 -3.919 -0.795 5.025 1.00 0.00 C ATOM 265 CD LYS E 8 -4.996 -1.610 4.334 1.00 0.00 C ATOM 266 CE LYS E 8 -6.378 -1.190 4.635 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.058 -2.134 5.531 1.00 0.00 N ATOM 0 H LYS E 8 -1.298 1.305 3.929 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.729 -0.298 6.173 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.648 -0.141 3.423 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.408 -1.813 3.890 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.771 -1.181 6.034 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.260 0.236 5.125 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.840 -1.553 3.257 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.879 -2.656 4.618 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.365 -0.201 5.093 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.941 -1.103 3.706 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.026 -1.801 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.094 -3.072 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.536 -2.198 6.428 1.00 0.00 H new ATOM 281 N GLU E 9 -0.491 -2.532 5.839 1.00 0.00 N ATOM 282 CA GLU E 9 0.585 -3.474 6.118 1.00 0.00 C ATOM 283 C GLU E 9 0.578 -4.607 5.092 1.00 0.00 C ATOM 284 O GLU E 9 -0.325 -5.447 5.097 1.00 0.00 O ATOM 285 CB GLU E 9 0.371 -4.014 7.538 1.00 0.00 C ATOM 286 CG GLU E 9 0.919 -5.226 8.030 1.00 0.00 C ATOM 287 CD GLU E 9 1.020 -5.378 9.520 1.00 0.00 C ATOM 288 OE1 GLU E 9 1.930 -4.926 10.192 1.00 0.00 O ATOM 289 OE2 GLU E 9 0.130 -6.128 9.977 1.00 0.00 O ATOM 0 H GLU E 9 -1.374 -2.753 6.299 1.00 0.00 H new ATOM 0 HA GLU E 9 1.556 -2.983 6.049 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.716 -3.231 8.213 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.708 -4.096 7.670 1.00 0.00 H new ATOM 0 HG2 GLU E 9 0.317 -6.049 7.646 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.918 -5.340 7.610 1.00 0.00 H new ATOM 296 N GLY E 10 1.715 -4.780 4.421 1.00 0.00 N ATOM 297 CA GLY E 10 2.014 -6.034 3.737 1.00 0.00 C ATOM 298 C GLY E 10 1.872 -5.863 2.226 1.00 0.00 C ATOM 299 O GLY E 10 1.446 -6.792 1.533 1.00 0.00 O ATOM 0 H GLY E 10 2.442 -4.069 4.337 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.027 -6.355 3.979 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.339 -6.816 4.086 1.00 0.00 H new ATOM 303 N HIS E 11 2.491 -4.806 1.703 1.00 0.00 N ATOM 304 CA HIS E 11 2.837 -4.751 0.283 1.00 0.00 C ATOM 305 C HIS E 11 3.573 -3.452 -0.034 1.00 0.00 C ATOM 306 O HIS E 11 4.010 -2.741 0.876 1.00 0.00 O ATOM 307 CB HIS E 11 1.625 -4.908 -0.661 1.00 0.00 C ATOM 308 CG HIS E 11 0.643 -3.774 -0.553 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.443 -3.775 0.286 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.752 -2.499 -1.014 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.938 -2.549 0.361 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.166 -1.734 -0.328 1.00 0.00 N ATOM 0 H HIS E 11 2.762 -3.980 2.237 1.00 0.00 H new ATOM 0 HA HIS E 11 3.486 -5.608 0.100 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.979 -4.977 -1.689 1.00 0.00 H new ATOM 0 HB3 HIS E 11 1.115 -5.845 -0.436 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.811 -4.591 0.775 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.432 -2.151 -1.777 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.830 -2.264 0.900 1.00 0.00 H new ATOM 320 N ILE E 12 4.014 -3.350 -1.286 1.00 0.00 N ATOM 321 CA ILE E 12 4.966 -2.322 -1.691 1.00 0.00 C ATOM 322 C ILE E 12 4.199 -1.071 -2.144 1.00 0.00 C ATOM 323 O ILE E 12 3.336 -1.199 -3.033 1.00 0.00 O ATOM 324 CB ILE E 12 5.869 -2.878 -2.860 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.979 -1.850 -3.188 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.043 -3.260 -4.109 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.421 -2.363 -2.959 1.00 0.00 C ATOM 0 H ILE E 12 3.724 -3.972 -2.041 1.00 0.00 H new ATOM 0 HA ILE E 12 5.608 -2.054 -0.852 1.00 0.00 H new ATOM 0 HB ILE E 12 6.338 -3.803 -2.524 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.877 -1.545 -4.230 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.823 -0.960 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.710 -3.637 -4.885 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.320 -4.032 -3.845 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.516 -2.381 -4.479 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.132 -1.577 -3.214 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.547 -2.640 -1.912 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.602 -3.234 -3.589 1.00 0.00 H new ATOM 339 N ALA E 13 4.884 0.050 -2.010 1.00 0.00 N ATOM 340 CA ALA E 13 4.579 1.266 -2.761 1.00 0.00 C ATOM 341 C ALA E 13 4.471 1.033 -4.252 1.00 0.00 C ATOM 342 O ALA E 13 3.520 1.477 -4.905 1.00 0.00 O ATOM 343 CB ALA E 13 5.723 2.237 -2.450 1.00 0.00 C ATOM 0 H ALA E 13 5.675 0.149 -1.373 1.00 0.00 H new ATOM 0 HA ALA E 13 3.605 1.655 -2.465 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.559 3.174 -2.982 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.756 2.429 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.669 1.799 -2.769 1.00 0.00 H new ATOM 349 N ARG E 14 5.458 0.330 -4.812 1.00 0.00 N ATOM 350 CA ARG E 14 5.619 0.288 -6.265 1.00 0.00 C ATOM 351 C ARG E 14 4.390 -0.307 -6.931 1.00 0.00 C ATOM 352 O ARG E 14 4.159 -0.127 -8.128 1.00 0.00 O ATOM 353 CB ARG E 14 6.872 -0.502 -6.666 1.00 0.00 C ATOM 354 CG ARG E 14 7.704 0.146 -7.764 1.00 0.00 C ATOM 355 CD ARG E 14 6.888 0.430 -8.979 1.00 0.00 C ATOM 356 NE ARG E 14 7.719 0.700 -10.145 1.00 0.00 N ATOM 357 CZ ARG E 14 7.920 -0.190 -11.119 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.557 -1.462 -10.984 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.556 0.190 -12.227 1.00 0.00 N ATOM 0 H ARG E 14 6.148 -0.210 -4.290 1.00 0.00 H new ATOM 0 HA ARG E 14 5.739 1.315 -6.609 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.499 -0.636 -5.784 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.569 -1.496 -6.996 1.00 0.00 H new ATOM 0 HG2 ARG E 14 8.138 1.074 -7.392 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.533 -0.510 -8.028 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.238 -0.420 -9.186 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.241 1.286 -8.789 1.00 0.00 H new ATOM 0 HE ARG E 14 8.168 1.613 -10.220 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.114 -1.777 -10.121 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.722 -2.123 -11.743 1.00 0.00 H new ATOM 0 HH21 ARG E 14 8.883 1.151 -12.323 1.00 0.00 H new ATOM 0 HH22 ARG E 14 8.716 -0.481 -12.979 1.00 0.00 H new ATOM 373 N ASN E 15 3.492 -0.834 -6.095 1.00 0.00 N ATOM 374 CA ASN E 15 2.403 -1.674 -6.646 1.00 0.00 C ATOM 375 C ASN E 15 1.071 -1.249 -6.076 1.00 0.00 C ATOM 376 O ASN E 15 0.098 -2.015 -6.083 1.00 0.00 O ATOM 377 CB ASN E 15 2.807 -3.131 -6.560 1.00 0.00 C ATOM 378 CG ASN E 15 1.992 -4.044 -5.682 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.437 -5.055 -6.149 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.930 -3.732 -4.385 1.00 0.00 N ATOM 0 H ASN E 15 3.485 -0.709 -5.083 1.00 0.00 H new ATOM 0 HA ASN E 15 2.245 -1.523 -7.714 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.793 -3.541 -7.570 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.840 -3.170 -6.214 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.415 -4.331 -3.740 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.398 -2.894 -4.039 1.00 0.00 H new ATOM 387 N CYS E 16 1.034 -0.064 -5.476 1.00 0.00 N ATOM 388 CA CYS E 16 -0.058 0.290 -4.557 1.00 0.00 C ATOM 389 C CYS E 16 -1.228 0.862 -5.344 1.00 0.00 C ATOM 390 O CYS E 16 -1.050 1.437 -6.420 1.00 0.00 O ATOM 391 CB CYS E 16 0.466 1.270 -3.507 1.00 0.00 C ATOM 392 SG CYS E 16 -0.653 1.589 -2.132 1.00 0.00 S ATOM 0 H CYS E 16 1.736 0.665 -5.603 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.420 -0.597 -4.037 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.405 0.884 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.693 2.217 -3.997 1.00 0.00 H new ATOM 397 N ARG E 17 -2.382 0.921 -4.683 1.00 0.00 N ATOM 398 CA ARG E 17 -3.559 1.554 -5.254 1.00 0.00 C ATOM 399 C ARG E 17 -4.156 2.558 -4.272 1.00 0.00 C ATOM 400 O ARG E 17 -4.868 3.481 -4.668 1.00 0.00 O ATOM 401 CB ARG E 17 -4.625 0.522 -5.650 1.00 0.00 C ATOM 402 CG ARG E 17 -5.238 -0.234 -4.480 1.00 0.00 C ATOM 403 CD ARG E 17 -6.728 -0.168 -4.504 1.00 0.00 C ATOM 404 NE ARG E 17 -7.319 -0.704 -3.285 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.556 -0.408 -2.882 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.409 0.239 -3.670 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.963 -0.815 -1.678 1.00 0.00 N ATOM 0 H ARG E 17 -2.523 0.536 -3.749 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.240 2.075 -6.156 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.421 1.031 -6.194 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.179 -0.197 -6.337 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.919 -1.276 -4.512 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.870 0.184 -3.543 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.043 0.867 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.102 -0.725 -5.363 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.760 -1.336 -2.712 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.123 0.522 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.349 0.453 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.331 -1.345 -1.078 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.906 -0.596 -1.357 1.00 0.00 H new ATOM 421 N ALA E 18 -4.052 2.228 -2.988 1.00 0.00 N ATOM 422 CA ALA E 18 -4.768 2.958 -1.951 1.00 0.00 C ATOM 423 C ALA E 18 -6.276 2.852 -2.171 1.00 0.00 C ATOM 424 O ALA E 18 -6.885 1.855 -1.757 1.00 0.00 O ATOM 425 CB ALA E 18 -4.320 4.415 -1.923 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.838 3.648 -2.938 1.00 0.00 O ATOM 0 H ALA E 18 -3.478 1.459 -2.642 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.535 2.513 -0.983 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.864 4.948 -1.143 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.251 4.463 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.525 4.877 -2.889 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.036 0.282 -0.341 1.00 0.00 ZN