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+ -133:sc= -0.0135 (180deg=-0.606) USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 5 ASN :FLIP amide:sc= -1.01 F(o=-2.1,f=-1) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.708 X(o=-0.71,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.567 6.461 -7.035 1.00 0.00 O ATOM 2 P DA D 1 2.609 6.722 -8.059 1.00 0.00 P ATOM 3 OP1 DA D 1 2.017 7.623 -9.080 1.00 0.00 O ATOM 4 OP2 DA D 1 3.151 5.404 -8.483 1.00 0.00 O ATOM 5 O5' DA D 1 3.803 7.523 -7.343 1.00 0.00 O ATOM 6 C5' DA D 1 4.636 8.389 -8.125 1.00 0.00 C ATOM 7 C4' DA D 1 6.066 8.346 -7.646 1.00 0.00 C ATOM 8 O4' DA D 1 6.206 9.052 -6.386 1.00 0.00 O ATOM 9 C3' DA D 1 6.642 6.953 -7.363 1.00 0.00 C ATOM 10 O3' DA D 1 7.188 6.420 -8.575 1.00 0.00 O ATOM 11 C2' DA D 1 7.771 7.284 -6.393 1.00 0.00 C ATOM 12 C1' DA D 1 7.124 8.375 -5.566 1.00 0.00 C ATOM 13 N9 DA D 1 6.422 7.876 -4.346 1.00 0.00 N ATOM 14 C8 DA D 1 5.101 7.563 -4.200 1.00 0.00 C ATOM 15 N7 DA D 1 4.783 7.194 -2.998 1.00 0.00 N ATOM 16 C5 DA D 1 5.964 7.328 -2.282 1.00 0.00 C ATOM 17 C6 DA D 1 6.288 7.088 -0.937 1.00 0.00 C ATOM 18 N6 DA D 1 5.411 6.627 -0.034 1.00 0.00 N ATOM 19 N1 DA D 1 7.557 7.324 -0.556 1.00 0.00 N ATOM 20 C2 DA D 1 8.430 7.765 -1.458 1.00 0.00 C ATOM 21 N3 DA D 1 8.243 8.025 -2.736 1.00 0.00 N ATOM 22 C4 DA D 1 6.966 7.781 -3.093 1.00 0.00 C ATOM 0 H5' DA D 1 4.260 9.410 -8.066 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.591 8.093 -9.173 1.00 0.00 H new ATOM 0 H4' DA D 1 6.606 8.792 -8.481 1.00 0.00 H new ATOM 0 H3' DA D 1 5.923 6.227 -6.983 1.00 0.00 H new ATOM 0 H2' DA D 1 8.062 6.425 -5.789 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.668 7.631 -6.906 1.00 0.00 H new ATOM 0 H1' DA D 1 7.919 9.029 -5.209 1.00 0.00 H new ATOM 0 H8 DA D 1 4.388 7.618 -5.009 1.00 0.00 H new ATOM 0 H61 DA D 1 5.706 6.472 0.930 1.00 0.00 H new ATOM 0 H62 DA D 1 4.449 6.431 -0.311 1.00 0.00 H new ATOM 0 H2 DA D 1 9.432 7.933 -1.091 1.00 0.00 H new ATOM 34 P DC D 2 8.015 5.082 -8.198 1.00 0.00 P ATOM 35 OP1 DC D 2 8.906 4.748 -9.336 1.00 0.00 O ATOM 36 OP2 DC D 2 7.028 4.063 -7.733 1.00 0.00 O ATOM 37 O5' DC D 2 8.953 5.430 -6.938 1.00 0.00 O ATOM 38 C5' DC D 2 10.220 6.062 -7.152 1.00 0.00 C ATOM 39 C4' DC D 2 11.225 5.571 -6.132 1.00 0.00 C ATOM 40 O4' DC D 2 10.955 6.169 -4.841 1.00 0.00 O ATOM 41 C3' DC D 2 11.207 4.062 -5.861 1.00 0.00 C ATOM 42 O3' DC D 2 12.087 3.413 -6.789 1.00 0.00 O ATOM 43 C2' DC D 2 11.792 3.996 -4.455 1.00 0.00 C ATOM 44 C1' DC D 2 11.147 5.215 -3.830 1.00 0.00 C ATOM 45 N1 DC D 2 9.851 4.934 -3.145 1.00 0.00 N ATOM 46 C2 DC D 2 9.890 4.687 -1.772 1.00 0.00 C ATOM 47 O2 DC D 2 10.990 4.605 -1.213 1.00 0.00 O ATOM 48 N3 DC D 2 8.721 4.457 -1.121 1.00 0.00 N ATOM 49 C4 DC D 2 7.551 4.545 -1.767 1.00 0.00 C ATOM 50 N4 DC D 2 6.440 4.309 -1.086 1.00 0.00 N ATOM 51 C5 DC D 2 7.490 4.835 -3.167 1.00 0.00 C ATOM 52 C6 DC D 2 8.673 4.973 -3.820 1.00 0.00 C ATOM 0 H5' DC D 2 10.113 7.144 -7.077 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.577 5.846 -8.159 1.00 0.00 H new ATOM 0 H4' DC D 2 12.184 5.846 -6.571 1.00 0.00 H new ATOM 0 H3' DC D 2 10.230 3.589 -5.956 1.00 0.00 H new ATOM 0 H2' DC D 2 11.525 3.075 -3.938 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.880 4.057 -4.456 1.00 0.00 H new ATOM 0 H1' DC D 2 11.817 5.578 -3.050 1.00 0.00 H new ATOM 0 H41 DC D 2 5.534 4.369 -1.551 1.00 0.00 H new ATOM 0 H42 DC D 2 6.490 4.068 -0.096 1.00 0.00 H new ATOM 0 H5 DC D 2 6.546 4.939 -3.681 1.00 0.00 H new ATOM 0 H6 DC D 2 8.677 5.116 -4.891 1.00 0.00 H new ATOM 64 P DG D 3 12.209 1.861 -6.347 1.00 0.00 P ATOM 65 OP1 DG D 3 13.386 1.269 -7.027 1.00 0.00 O ATOM 66 OP2 DG D 3 10.870 1.230 -6.545 1.00 0.00 O ATOM 67 O5' DG D 3 12.505 1.833 -4.765 1.00 0.00 O ATOM 68 C5' DG D 3 13.842 2.081 -4.302 1.00 0.00 C ATOM 69 C4' DG D 3 14.097 1.278 -3.045 1.00 0.00 C ATOM 70 O4' DG D 3 13.434 1.898 -1.917 1.00 0.00 O ATOM 71 C3' DG D 3 13.537 -0.154 -3.070 1.00 0.00 C ATOM 72 O3' DG D 3 14.520 -1.028 -3.630 1.00 0.00 O ATOM 73 C2' DG D 3 13.364 -0.437 -1.583 1.00 0.00 C ATOM 74 C1' DG D 3 12.870 0.908 -1.099 1.00 0.00 C ATOM 75 N9 DG D 3 11.382 1.046 -1.093 1.00 0.00 N ATOM 76 C8 DG D 3 10.540 1.453 -2.104 1.00 0.00 C ATOM 77 N7 DG D 3 9.285 1.560 -1.734 1.00 0.00 N ATOM 78 C5 DG D 3 9.284 1.096 -0.417 1.00 0.00 C ATOM 79 C6 DG D 3 8.202 0.884 0.475 1.00 0.00 C ATOM 80 O6 DG D 3 7.003 1.088 0.294 1.00 0.00 O ATOM 81 N1 DG D 3 8.643 0.360 1.698 1.00 0.00 N ATOM 82 C2 DG D 3 9.959 0.088 2.019 1.00 0.00 C ATOM 83 N2 DG D 3 10.172 -0.411 3.236 1.00 0.00 N ATOM 84 N3 DG D 3 10.973 0.297 1.183 1.00 0.00 N ATOM 85 C4 DG D 3 10.563 0.799 -0.012 1.00 0.00 C ATOM 0 H5' DG D 3 13.978 3.144 -4.101 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.562 1.808 -5.073 1.00 0.00 H new ATOM 0 H4' DG D 3 15.184 1.248 -2.971 1.00 0.00 H new ATOM 0 H3' DG D 3 12.626 -0.284 -3.653 1.00 0.00 H new ATOM 0 H2' DG D 3 12.645 -1.234 -1.394 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.299 -0.731 -1.106 1.00 0.00 H new ATOM 0 H1' DG D 3 13.179 1.013 -0.059 1.00 0.00 H new ATOM 0 H8 DG D 3 10.880 1.664 -3.107 1.00 0.00 H new ATOM 0 H1 DG D 3 7.936 0.164 2.407 1.00 0.00 H new ATOM 0 H21 DG D 3 11.121 -0.634 3.537 1.00 0.00 H new ATOM 0 H22 DG D 3 9.386 -0.570 3.867 1.00 0.00 H new ATOM 97 P DC D 4 13.996 -2.547 -3.444 1.00 0.00 P ATOM 98 OP1 DC D 4 15.142 -3.467 -3.646 1.00 0.00 O ATOM 99 OP2 DC D 4 12.783 -2.714 -4.297 1.00 0.00 O ATOM 100 O5' DC D 4 13.514 -2.706 -1.916 1.00 0.00 O ATOM 101 C5' DC D 4 14.500 -2.910 -0.893 1.00 0.00 C ATOM 102 C4' DC D 4 13.919 -3.786 0.200 1.00 0.00 C ATOM 103 O4' DC D 4 13.014 -2.999 1.021 1.00 0.00 O ATOM 104 C3' DC D 4 13.057 -4.960 -0.291 1.00 0.00 C ATOM 105 O3' DC D 4 13.897 -6.099 -0.498 1.00 0.00 O ATOM 106 C2' DC D 4 12.149 -5.192 0.912 1.00 0.00 C ATOM 107 C1' DC D 4 11.885 -3.766 1.342 1.00 0.00 C ATOM 108 N1 DC D 4 10.663 -3.162 0.737 1.00 0.00 N ATOM 109 C2 DC D 4 9.476 -3.248 1.466 1.00 0.00 C ATOM 110 O2 DC D 4 9.469 -3.896 2.518 1.00 0.00 O ATOM 111 N3 DC D 4 8.355 -2.687 0.948 1.00 0.00 N ATOM 112 C4 DC D 4 8.403 -2.002 -0.201 1.00 0.00 C ATOM 113 N4 DC D 4 7.283 -1.466 -0.661 1.00 0.00 N ATOM 114 C5 DC D 4 9.620 -1.873 -0.946 1.00 0.00 C ATOM 115 C6 DC D 4 10.710 -2.523 -0.460 1.00 0.00 C ATOM 0 H5' DC D 4 14.813 -1.952 -0.478 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.388 -3.379 -1.317 1.00 0.00 H new ATOM 0 H4' DC D 4 14.795 -4.175 0.720 1.00 0.00 H new ATOM 0 H3' DC D 4 12.522 -4.781 -1.224 1.00 0.00 H new ATOM 0 H2' DC D 4 11.234 -5.720 0.644 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.637 -5.776 1.692 1.00 0.00 H new ATOM 0 H1' DC D 4 11.698 -3.777 2.416 1.00 0.00 H new ATOM 0 H41 DC D 4 7.291 -0.939 -1.534 1.00 0.00 H new ATOM 0 H42 DC D 4 6.412 -1.580 -0.142 1.00 0.00 H new ATOM 0 H5 DC D 4 9.669 -1.287 -1.852 1.00 0.00 H new ATOM 0 H6 DC D 4 11.625 -2.531 -1.033 1.00 0.00 H new ATOM 127 P DC D 5 12.962 -7.370 -0.836 1.00 0.00 P ATOM 128 OP1 DC D 5 13.778 -8.603 -0.693 1.00 0.00 O ATOM 129 OP2 DC D 5 12.294 -7.106 -2.144 1.00 0.00 O ATOM 130 O5' DC D 5 11.797 -7.442 0.274 1.00 0.00 O ATOM 131 C5' DC D 5 12.088 -8.016 1.553 1.00 0.00 C ATOM 132 C4' DC D 5 10.846 -8.653 2.139 1.00 0.00 C ATOM 133 O4' DC D 5 9.969 -7.613 2.651 1.00 0.00 O ATOM 134 C3' DC D 5 9.970 -9.454 1.170 1.00 0.00 C ATOM 135 O3' DC D 5 10.394 -10.821 1.168 1.00 0.00 O ATOM 136 C2' DC D 5 8.599 -9.352 1.839 1.00 0.00 C ATOM 137 C1' DC D 5 8.640 -7.931 2.353 1.00 0.00 C ATOM 138 N1 DC D 5 8.066 -6.926 1.410 1.00 0.00 N ATOM 139 C2 DC D 5 6.692 -6.692 1.481 1.00 0.00 C ATOM 140 O2 DC D 5 6.019 -7.324 2.303 1.00 0.00 O ATOM 141 N3 DC D 5 6.143 -5.785 0.634 1.00 0.00 N ATOM 142 C4 DC D 5 6.906 -5.128 -0.250 1.00 0.00 C ATOM 143 N4 DC D 5 6.323 -4.251 -1.053 1.00 0.00 N ATOM 144 C5 DC D 5 8.311 -5.382 -0.362 1.00 0.00 C ATOM 145 C6 DC D 5 8.824 -6.363 0.429 1.00 0.00 C ATOM 0 H5' DC D 5 12.463 -7.246 2.228 1.00 0.00 H new ATOM 0 H5'' DC D 5 12.875 -8.763 1.453 1.00 0.00 H new ATOM 0 H4' DC D 5 11.243 -9.340 2.886 1.00 0.00 H new ATOM 0 H3' DC D 5 9.998 -9.101 0.139 1.00 0.00 H new ATOM 0 H2' DC D 5 7.783 -9.513 1.135 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.476 -10.079 2.642 1.00 0.00 H new ATOM 0 HO3' DC D 5 9.834 -11.336 0.550 1.00 0.00 H new ATOM 0 H1' DC D 5 8.010 -7.885 3.241 1.00 0.00 H new ATOM 0 H41 DC D 5 6.879 -3.736 -1.736 1.00 0.00 H new ATOM 0 H42 DC D 5 5.318 -4.090 -0.989 1.00 0.00 H new ATOM 0 H5 DC D 5 8.934 -4.821 -1.043 1.00 0.00 H new ATOM 0 H6 DC D 5 9.840 -6.698 0.278 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.489 -6.580 6.700 1.00 0.00 N ATOM 159 CA VAL E 1 5.938 -5.289 6.150 1.00 0.00 C ATOM 160 C VAL E 1 4.781 -4.596 5.449 1.00 0.00 C ATOM 161 O VAL E 1 3.790 -5.222 5.074 1.00 0.00 O ATOM 162 CB VAL E 1 7.173 -5.505 5.255 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.632 -4.208 4.606 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.324 -6.177 5.995 1.00 0.00 C ATOM 0 H1 VAL E 1 5.820 -6.673 7.682 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.450 -6.624 6.679 1.00 0.00 H new ATOM 0 H3 VAL E 1 5.880 -7.356 6.128 1.00 0.00 H new ATOM 0 HA VAL E 1 6.254 -4.619 6.950 1.00 0.00 H new ATOM 0 HB VAL E 1 6.858 -6.187 4.465 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.505 -4.402 3.983 1.00 0.00 H new ATOM 0 HG12 VAL E 1 6.828 -3.805 3.989 1.00 0.00 H new ATOM 0 HG13 VAL E 1 7.892 -3.486 5.380 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.168 -6.305 5.317 1.00 0.00 H new ATOM 0 HG22 VAL E 1 8.627 -5.556 6.838 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.002 -7.152 6.360 1.00 0.00 H new ATOM 176 N LYS E 2 4.881 -3.271 5.341 1.00 0.00 N ATOM 177 CA LYS E 2 3.742 -2.458 4.934 1.00 0.00 C ATOM 178 C LYS E 2 4.087 -1.638 3.692 1.00 0.00 C ATOM 179 O LYS E 2 5.145 -1.003 3.634 1.00 0.00 O ATOM 180 CB LYS E 2 3.281 -1.516 6.043 1.00 0.00 C ATOM 181 CG LYS E 2 4.402 -0.678 6.660 1.00 0.00 C ATOM 182 CD LYS E 2 4.187 -0.391 8.134 1.00 0.00 C ATOM 183 CE LYS E 2 2.888 0.228 8.457 1.00 0.00 C ATOM 184 NZ LYS E 2 2.406 -0.163 9.788 1.00 0.00 N ATOM 0 H LYS E 2 5.734 -2.744 5.529 1.00 0.00 H new ATOM 0 HA LYS E 2 2.927 -3.147 4.711 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.520 -0.846 5.642 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.807 -2.103 6.829 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.350 -1.200 6.532 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.482 0.265 6.120 1.00 0.00 H new ATOM 0 HD2 LYS E 2 4.278 -1.325 8.689 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.984 0.266 8.483 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.982 1.313 8.410 1.00 0.00 H new ATOM 0 HE3 LYS E 2 2.152 -0.061 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.491 0.294 9.974 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 2.291 -1.196 9.826 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.095 0.135 10.508 1.00 0.00 H new ATOM 198 N CYS E 3 3.065 -1.392 2.880 1.00 0.00 N ATOM 199 CA CYS E 3 3.122 -0.349 1.853 1.00 0.00 C ATOM 200 C CYS E 3 3.349 1.012 2.505 1.00 0.00 C ATOM 201 O CYS E 3 2.606 1.402 3.414 1.00 0.00 O ATOM 202 CB CYS E 3 1.845 -0.377 1.019 1.00 0.00 C ATOM 203 SG CYS E 3 1.851 0.661 -0.460 1.00 0.00 S ATOM 0 H CYS E 3 2.182 -1.901 2.911 1.00 0.00 H new ATOM 0 HA CYS E 3 3.961 -0.535 1.182 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.653 -1.407 0.717 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.013 -0.070 1.652 1.00 0.00 H new ATOM 208 N PHE E 4 4.047 1.878 1.758 1.00 0.00 N ATOM 209 CA PHE E 4 4.410 3.183 2.295 1.00 0.00 C ATOM 210 C PHE E 4 3.777 4.309 1.495 1.00 0.00 C ATOM 211 O PHE E 4 3.717 5.454 1.950 1.00 0.00 O ATOM 212 CB PHE E 4 5.944 3.414 2.374 1.00 0.00 C ATOM 213 CG PHE E 4 6.385 3.827 3.751 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.894 4.956 4.405 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.251 2.965 4.427 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.267 5.233 5.723 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.639 3.223 5.733 1.00 0.00 C ATOM 218 CZ PHE E 4 7.115 4.336 6.396 1.00 0.00 C ATOM 0 H PHE E 4 4.362 1.700 0.804 1.00 0.00 H new ATOM 0 HA PHE E 4 4.022 3.190 3.313 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.463 2.499 2.087 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.232 4.182 1.656 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.219 5.623 3.888 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.624 2.084 3.925 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.909 6.124 6.218 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.339 2.570 6.233 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.363 4.508 7.433 1.00 0.00 H new ATOM 228 N ASN E 5 3.188 3.958 0.355 1.00 0.00 N ATOM 229 CA ASN E 5 2.268 4.860 -0.333 1.00 0.00 C ATOM 230 C ASN E 5 1.034 5.106 0.524 1.00 0.00 C ATOM 231 O ASN E 5 0.601 6.242 0.707 1.00 0.00 O ATOM 232 CB ASN E 5 1.967 4.378 -1.748 1.00 0.00 C ATOM 233 CG ASN E 5 1.095 5.335 -2.540 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.692 4.907 -3.738 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 0.926 6.505 -2.156 1.00 0.00 N flip ATOM 0 H ASN E 5 3.330 3.061 -0.110 1.00 0.00 H new ATOM 0 HA ASN E 5 2.744 5.832 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN E 5 2.906 4.229 -2.280 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.473 3.408 -1.696 1.00 0.00 H new ATOM 0 HD21 ASN E 5 1.250 6.790 -1.232 1.00 0.00 H new ATOM 0 HD22 ASN E 5 0.463 7.180 -2.765 1.00 0.00 H new ATOM 242 N CYS E 6 0.427 4.011 0.981 1.00 0.00 N ATOM 243 CA CYS E 6 -0.855 4.093 1.665 1.00 0.00 C ATOM 244 C CYS E 6 -0.701 3.802 3.151 1.00 0.00 C ATOM 245 O CYS E 6 -1.525 4.216 3.968 1.00 0.00 O ATOM 246 CB CYS E 6 -1.909 3.212 1.007 1.00 0.00 C ATOM 247 SG CYS E 6 -1.492 1.458 0.900 1.00 0.00 S ATOM 0 H CYS E 6 0.801 3.067 0.889 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.215 5.118 1.573 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.842 3.314 1.562 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.095 3.586 0.000 1.00 0.00 H new ATOM 252 N GLY E 7 0.240 2.915 3.464 1.00 0.00 N ATOM 253 CA GLY E 7 0.453 2.483 4.836 1.00 0.00 C ATOM 254 C GLY E 7 -0.089 1.072 5.041 1.00 0.00 C ATOM 255 O GLY E 7 0.294 0.377 5.982 1.00 0.00 O ATOM 0 H GLY E 7 0.865 2.483 2.784 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.517 2.508 5.070 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.041 3.172 5.521 1.00 0.00 H new ATOM 259 N LYS E 8 -1.127 0.745 4.275 1.00 0.00 N ATOM 260 CA LYS E 8 -1.852 -0.502 4.468 1.00 0.00 C ATOM 261 C LYS E 8 -0.933 -1.694 4.204 1.00 0.00 C ATOM 262 O LYS E 8 -0.009 -1.604 3.391 1.00 0.00 O ATOM 263 CB LYS E 8 -3.071 -0.602 3.550 1.00 0.00 C ATOM 264 CG LYS E 8 -4.408 -0.577 4.291 1.00 0.00 C ATOM 265 CD LYS E 8 -5.595 -0.349 3.374 1.00 0.00 C ATOM 266 CE LYS E 8 -6.728 0.362 3.995 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.163 1.514 3.195 1.00 0.00 N ATOM 0 H LYS E 8 -1.482 1.327 3.517 1.00 0.00 H new ATOM 0 HA LYS E 8 -2.197 -0.515 5.502 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -3.046 0.223 2.838 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.004 -1.524 2.972 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.541 -1.521 4.819 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.383 0.209 5.045 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.261 0.217 2.505 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.946 -1.315 3.010 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -7.563 -0.327 4.121 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.441 0.700 4.991 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.961 1.984 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.375 2.185 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.462 1.190 2.253 1.00 0.00 H new ATOM 281 N GLU E 9 -1.012 -2.681 5.093 1.00 0.00 N ATOM 282 CA GLU E 9 0.014 -3.713 5.185 1.00 0.00 C ATOM 283 C GLU E 9 0.005 -4.582 3.931 1.00 0.00 C ATOM 284 O GLU E 9 -1.039 -5.118 3.549 1.00 0.00 O ATOM 285 CB GLU E 9 -0.282 -4.544 6.440 1.00 0.00 C ATOM 286 CG GLU E 9 0.531 -5.603 6.919 1.00 0.00 C ATOM 287 CD GLU E 9 -0.171 -6.806 7.476 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.531 -6.635 8.661 1.00 0.00 O ATOM 289 OE2 GLU E 9 -0.322 -7.852 6.871 1.00 0.00 O ATOM 0 H GLU E 9 -1.777 -2.787 5.760 1.00 0.00 H new ATOM 0 HA GLU E 9 1.007 -3.269 5.259 1.00 0.00 H new ATOM 0 HB2 GLU E 9 -0.361 -3.831 7.261 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.274 -4.970 6.291 1.00 0.00 H new ATOM 0 HG2 GLU E 9 1.172 -5.934 6.102 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.184 -5.203 7.695 1.00 0.00 H new ATOM 296 N GLY E 10 1.203 -4.930 3.465 1.00 0.00 N ATOM 297 CA GLY E 10 1.365 -6.039 2.531 1.00 0.00 C ATOM 298 C GLY E 10 2.042 -5.561 1.248 1.00 0.00 C ATOM 299 O GLY E 10 3.071 -6.109 0.843 1.00 0.00 O ATOM 0 H GLY E 10 2.072 -4.461 3.719 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.961 -6.827 2.992 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.392 -6.471 2.297 1.00 0.00 H new ATOM 303 N HIS E 11 1.307 -4.762 0.476 1.00 0.00 N ATOM 304 CA HIS E 11 1.604 -4.581 -0.943 1.00 0.00 C ATOM 305 C HIS E 11 2.615 -3.459 -1.136 1.00 0.00 C ATOM 306 O HIS E 11 3.084 -2.855 -0.169 1.00 0.00 O ATOM 307 CB HIS E 11 0.354 -4.314 -1.813 1.00 0.00 C ATOM 308 CG HIS E 11 -0.325 -3.019 -1.493 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.404 -2.890 -0.655 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.007 -1.755 -1.867 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.656 -1.603 -0.467 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.791 -0.892 -1.159 1.00 0.00 N ATOM 0 H HIS E 11 0.503 -4.231 0.809 1.00 0.00 H new ATOM 0 HA HIS E 11 2.023 -5.528 -1.283 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.644 -4.314 -2.864 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.355 -5.131 -1.678 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.928 -3.662 -0.243 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.761 -1.480 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.444 -1.202 0.154 1.00 0.00 H new ATOM 320 N ILE E 12 3.118 -3.351 -2.364 1.00 0.00 N ATOM 321 CA ILE E 12 4.206 -2.430 -2.665 1.00 0.00 C ATOM 322 C ILE E 12 3.652 -1.083 -3.111 1.00 0.00 C ATOM 323 O ILE E 12 2.723 -1.008 -3.920 1.00 0.00 O ATOM 324 CB ILE E 12 5.168 -3.061 -3.742 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.326 -2.074 -4.036 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.427 -3.494 -5.024 1.00 0.00 C ATOM 327 CD1 ILE E 12 7.739 -2.642 -3.757 1.00 0.00 C ATOM 0 H ILE E 12 2.788 -3.890 -3.164 1.00 0.00 H new ATOM 0 HA ILE E 12 4.792 -2.256 -1.763 1.00 0.00 H new ATOM 0 HB ILE E 12 5.586 -3.981 -3.332 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.270 -1.769 -5.081 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.183 -1.176 -3.434 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.140 -3.921 -5.729 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.673 -4.240 -4.774 1.00 0.00 H new ATOM 0 HG23 ILE E 12 3.945 -2.627 -5.476 1.00 0.00 H new ATOM 0 HD11 ILE E 12 8.488 -1.885 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE E 12 7.818 -2.920 -2.706 1.00 0.00 H new ATOM 0 HD13 ILE E 12 7.907 -3.522 -4.378 1.00 0.00 H new ATOM 339 N ALA E 13 4.403 -0.043 -2.801 1.00 0.00 N ATOM 340 CA ALA E 13 4.057 1.321 -3.187 1.00 0.00 C ATOM 341 C ALA E 13 3.909 1.452 -4.689 1.00 0.00 C ATOM 342 O ALA E 13 2.938 2.021 -5.191 1.00 0.00 O ATOM 343 CB ALA E 13 5.188 2.222 -2.658 1.00 0.00 C ATOM 0 H ALA E 13 5.273 -0.116 -2.273 1.00 0.00 H new ATOM 0 HA ALA E 13 3.095 1.611 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.980 3.259 -2.920 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.252 2.127 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.135 1.918 -3.105 1.00 0.00 H new ATOM 349 N ARG E 14 4.916 0.967 -5.415 1.00 0.00 N ATOM 350 CA ARG E 14 5.003 1.221 -6.851 1.00 0.00 C ATOM 351 C ARG E 14 3.808 0.615 -7.572 1.00 0.00 C ATOM 352 O ARG E 14 3.478 0.983 -8.697 1.00 0.00 O ATOM 353 CB ARG E 14 6.308 0.671 -7.442 1.00 0.00 C ATOM 354 CG ARG E 14 6.667 1.224 -8.813 1.00 0.00 C ATOM 355 CD ARG E 14 6.204 0.325 -9.910 1.00 0.00 C ATOM 356 NE ARG E 14 5.139 0.927 -10.699 1.00 0.00 N ATOM 357 CZ ARG E 14 5.310 2.023 -11.441 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.519 2.525 -11.672 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.247 2.602 -12.001 1.00 0.00 N ATOM 0 H ARG E 14 5.676 0.401 -5.036 1.00 0.00 H new ATOM 0 HA ARG E 14 4.997 2.301 -6.995 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.124 0.889 -6.752 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.231 -0.414 -7.512 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.218 2.210 -8.937 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.747 1.355 -8.881 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.045 0.085 -10.560 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.852 -0.615 -9.484 1.00 0.00 H new ATOM 0 HE ARG E 14 4.217 0.490 -10.684 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.343 2.071 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.622 3.364 -12.243 1.00 0.00 H new ATOM 0 HH21 ARG E 14 3.317 2.207 -11.860 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.364 3.440 -12.570 1.00 0.00 H new ATOM 373 N ASN E 15 3.068 -0.210 -6.839 1.00 0.00 N ATOM 374 CA ASN E 15 2.020 -1.034 -7.470 1.00 0.00 C ATOM 375 C ASN E 15 0.670 -0.692 -6.873 1.00 0.00 C ATOM 376 O ASN E 15 -0.300 -1.447 -6.981 1.00 0.00 O ATOM 377 CB ASN E 15 2.462 -2.481 -7.506 1.00 0.00 C ATOM 378 CG ASN E 15 1.577 -3.518 -6.864 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.148 -4.486 -7.516 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.286 -3.341 -5.573 1.00 0.00 N ATOM 0 H ASN E 15 3.163 -0.332 -5.831 1.00 0.00 H new ATOM 0 HA ASN E 15 1.872 -0.807 -8.526 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.597 -2.761 -8.551 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.441 -2.541 -7.031 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.692 -4.013 -5.087 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.658 -2.534 -5.073 1.00 0.00 H new ATOM 387 N CYS E 16 0.602 0.441 -6.184 1.00 0.00 N ATOM 388 CA CYS E 16 -0.449 0.655 -5.173 1.00 0.00 C ATOM 389 C CYS E 16 -1.800 0.809 -5.861 1.00 0.00 C ATOM 390 O CYS E 16 -2.595 -0.143 -5.883 1.00 0.00 O ATOM 391 CB CYS E 16 -0.067 1.850 -4.309 1.00 0.00 C ATOM 392 SG CYS E 16 -1.133 2.198 -2.902 1.00 0.00 S ATOM 0 H CYS E 16 1.249 1.222 -6.298 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.539 -0.206 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.946 1.693 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS E 16 -0.041 2.735 -4.944 1.00 0.00 H new ATOM 397 N ARG E 17 -2.191 2.057 -6.115 1.00 0.00 N ATOM 398 CA ARG E 17 -3.606 2.411 -6.248 1.00 0.00 C ATOM 399 C ARG E 17 -4.340 2.114 -4.946 1.00 0.00 C ATOM 400 O ARG E 17 -4.903 1.030 -4.769 1.00 0.00 O ATOM 401 CB ARG E 17 -4.268 1.677 -7.415 1.00 0.00 C ATOM 402 CG ARG E 17 -5.758 1.950 -7.583 1.00 0.00 C ATOM 403 CD ARG E 17 -6.573 0.737 -7.293 1.00 0.00 C ATOM 404 NE ARG E 17 -7.996 0.966 -7.516 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.884 1.038 -6.522 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.499 1.185 -5.258 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.187 1.048 -6.810 1.00 0.00 N ATOM 0 H ARG E 17 -1.549 2.841 -6.233 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.666 3.478 -6.460 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -3.757 1.955 -8.337 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.123 0.605 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.058 2.759 -6.916 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.955 2.286 -8.601 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.235 -0.085 -7.924 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -6.413 0.432 -6.259 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.327 1.076 -8.474 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.506 1.245 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.196 1.238 -4.515 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.495 1.001 -7.781 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.875 1.103 -6.059 1.00 0.00 H new ATOM 421 N ALA E 18 -4.111 2.975 -3.956 1.00 0.00 N ATOM 422 CA ALA E 18 -4.566 2.711 -2.596 1.00 0.00 C ATOM 423 C ALA E 18 -6.089 2.600 -2.558 1.00 0.00 C ATOM 424 O ALA E 18 -6.632 1.955 -1.651 1.00 0.00 O ATOM 425 CB ALA E 18 -4.073 3.803 -1.652 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.772 3.305 -3.314 1.00 0.00 O ATOM 0 H ALA E 18 -3.614 3.858 -4.071 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.149 1.761 -2.263 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.420 3.593 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.983 3.829 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.463 4.768 -1.977 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.343 1.075 -1.056 1.00 0.00 ZN