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+ -118:sc= -0.281 (180deg=-0.592) USER MOD Single : E 2 LYS NZ :NH3+ -110:sc= -0.398 (180deg=-1.85) USER MOD Single : E 5 ASN : amide:sc= -3.22 K(o=-3.2,f=-1.1) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -5.05! K(o=-5!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.575 6.080 -6.821 1.00 0.00 O ATOM 2 P DA D 1 2.627 6.389 -7.822 1.00 0.00 P ATOM 3 OP1 DA D 1 2.008 7.233 -8.875 1.00 0.00 O ATOM 4 OP2 DA D 1 3.262 5.101 -8.207 1.00 0.00 O ATOM 5 O5' DA D 1 3.748 7.277 -7.090 1.00 0.00 O ATOM 6 C5' DA D 1 4.546 8.180 -7.865 1.00 0.00 C ATOM 7 C4' DA D 1 5.961 8.236 -7.348 1.00 0.00 C ATOM 8 O4' DA D 1 6.022 8.972 -6.098 1.00 0.00 O ATOM 9 C3' DA D 1 6.616 6.888 -7.024 1.00 0.00 C ATOM 10 O3' DA D 1 7.228 6.369 -8.211 1.00 0.00 O ATOM 11 C2' DA D 1 7.694 7.306 -6.030 1.00 0.00 C ATOM 12 C1' DA D 1 6.958 8.368 -5.241 1.00 0.00 C ATOM 13 N9 DA D 1 6.255 7.846 -4.031 1.00 0.00 N ATOM 14 C8 DA D 1 4.953 7.453 -3.914 1.00 0.00 C ATOM 15 N7 DA D 1 4.625 7.084 -2.715 1.00 0.00 N ATOM 16 C5 DA D 1 5.775 7.305 -1.970 1.00 0.00 C ATOM 17 C6 DA D 1 6.076 7.110 -0.613 1.00 0.00 C ATOM 18 N6 DA D 1 5.206 6.609 0.275 1.00 0.00 N ATOM 19 N1 DA D 1 7.317 7.432 -0.203 1.00 0.00 N ATOM 20 C2 DA D 1 8.185 7.913 -1.090 1.00 0.00 C ATOM 21 N3 DA D 1 8.017 8.138 -2.376 1.00 0.00 N ATOM 22 C4 DA D 1 6.768 7.808 -2.763 1.00 0.00 C ATOM 0 H5' DA D 1 4.105 9.176 -7.835 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.549 7.864 -8.908 1.00 0.00 H new ATOM 0 H4' DA D 1 6.495 8.701 -8.177 1.00 0.00 H new ATOM 0 H3' DA D 1 5.934 6.125 -6.650 1.00 0.00 H new ATOM 0 H2' DA D 1 8.021 6.477 -5.402 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.582 7.700 -6.525 1.00 0.00 H new ATOM 0 H1' DA D 1 7.700 9.077 -4.875 1.00 0.00 H new ATOM 0 H8 DA D 1 4.261 7.450 -4.743 1.00 0.00 H new ATOM 0 H61 DA D 1 5.483 6.490 1.249 1.00 0.00 H new ATOM 0 H62 DA D 1 4.267 6.346 -0.024 1.00 0.00 H new ATOM 0 H2 DA D 1 9.163 8.152 -0.700 1.00 0.00 H new ATOM 34 P DC D 2 8.127 5.094 -7.787 1.00 0.00 P ATOM 35 OP1 DC D 2 9.068 4.797 -8.894 1.00 0.00 O ATOM 36 OP2 DC D 2 7.194 4.022 -7.329 1.00 0.00 O ATOM 37 O5' DC D 2 9.006 5.522 -6.509 1.00 0.00 O ATOM 38 C5' DC D 2 10.236 6.229 -6.701 1.00 0.00 C ATOM 39 C4' DC D 2 11.241 5.821 -5.646 1.00 0.00 C ATOM 40 O4' DC D 2 10.898 6.423 -4.373 1.00 0.00 O ATOM 41 C3' DC D 2 11.311 4.318 -5.347 1.00 0.00 C ATOM 42 O3' DC D 2 12.255 3.711 -6.238 1.00 0.00 O ATOM 43 C2' DC D 2 11.859 4.314 -3.924 1.00 0.00 C ATOM 44 C1' DC D 2 11.122 5.500 -3.340 1.00 0.00 C ATOM 45 N1 DC D 2 9.828 5.149 -2.684 1.00 0.00 N ATOM 46 C2 DC D 2 9.844 4.929 -1.307 1.00 0.00 C ATOM 47 O2 DC D 2 10.932 4.926 -0.718 1.00 0.00 O ATOM 48 N3 DC D 2 8.675 4.636 -0.683 1.00 0.00 N ATOM 49 C4 DC D 2 7.520 4.638 -1.361 1.00 0.00 C ATOM 50 N4 DC D 2 6.407 4.344 -0.705 1.00 0.00 N ATOM 51 C5 DC D 2 7.479 4.900 -2.767 1.00 0.00 C ATOM 52 C6 DC D 2 8.669 5.101 -3.391 1.00 0.00 C ATOM 0 H5' DC D 2 10.059 7.303 -6.649 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.634 6.019 -7.694 1.00 0.00 H new ATOM 0 H4' DC D 2 12.193 6.149 -6.064 1.00 0.00 H new ATOM 0 H3' DC D 2 10.369 3.782 -5.460 1.00 0.00 H new ATOM 0 H2' DC D 2 11.636 3.387 -3.397 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.941 4.444 -3.896 1.00 0.00 H new ATOM 0 H1' DC D 2 11.746 5.918 -2.550 1.00 0.00 H new ATOM 0 H41 DC D 2 5.513 4.338 -1.195 1.00 0.00 H new ATOM 0 H42 DC D 2 6.445 4.124 0.290 1.00 0.00 H new ATOM 0 H5 DC D 2 6.545 4.936 -3.308 1.00 0.00 H new ATOM 0 H6 DC D 2 8.694 5.224 -4.464 1.00 0.00 H new ATOM 64 P DG D 3 12.463 2.177 -5.765 1.00 0.00 P ATOM 65 OP1 DG D 3 13.693 1.650 -6.402 1.00 0.00 O ATOM 66 OP2 DG D 3 11.172 1.459 -5.986 1.00 0.00 O ATOM 67 O5' DG D 3 12.715 2.196 -4.175 1.00 0.00 O ATOM 68 C5' DG D 3 14.021 2.536 -3.681 1.00 0.00 C ATOM 69 C4' DG D 3 14.291 1.772 -2.403 1.00 0.00 C ATOM 70 O4' DG D 3 13.560 2.368 -1.305 1.00 0.00 O ATOM 71 C3' DG D 3 13.823 0.307 -2.416 1.00 0.00 C ATOM 72 O3' DG D 3 14.875 -0.512 -2.934 1.00 0.00 O ATOM 73 C2' DG D 3 13.628 0.040 -0.929 1.00 0.00 C ATOM 74 C1' DG D 3 13.036 1.358 -0.484 1.00 0.00 C ATOM 75 N9 DG D 3 11.543 1.401 -0.520 1.00 0.00 N ATOM 76 C8 DG D 3 10.706 1.737 -1.560 1.00 0.00 C ATOM 77 N7 DG D 3 9.437 1.771 -1.226 1.00 0.00 N ATOM 78 C5 DG D 3 9.428 1.330 0.099 1.00 0.00 C ATOM 79 C6 DG D 3 8.338 1.065 0.966 1.00 0.00 C ATOM 80 O6 DG D 3 7.134 1.189 0.750 1.00 0.00 O ATOM 81 N1 DG D 3 8.776 0.591 2.210 1.00 0.00 N ATOM 82 C2 DG D 3 10.098 0.409 2.571 1.00 0.00 C ATOM 83 N2 DG D 3 10.308 -0.056 3.802 1.00 0.00 N ATOM 84 N3 DG D 3 11.119 0.668 1.758 1.00 0.00 N ATOM 85 C4 DG D 3 10.712 1.122 0.543 1.00 0.00 C ATOM 0 H5' DG D 3 14.084 3.608 -3.497 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.778 2.296 -4.428 1.00 0.00 H new ATOM 0 H4' DG D 3 15.375 1.811 -2.299 1.00 0.00 H new ATOM 0 H3' DG D 3 12.938 0.108 -3.020 1.00 0.00 H new ATOM 0 H2' DG D 3 12.957 -0.799 -0.744 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.567 -0.184 -0.422 1.00 0.00 H new ATOM 0 H1' DG D 3 13.307 1.501 0.562 1.00 0.00 H new ATOM 0 H8 DG D 3 11.060 1.952 -2.557 1.00 0.00 H new ATOM 0 H1 DG D 3 8.064 0.362 2.903 1.00 0.00 H new ATOM 0 H21 DG D 3 11.260 -0.213 4.132 1.00 0.00 H new ATOM 0 H22 DG D 3 9.517 -0.255 4.414 1.00 0.00 H new ATOM 97 P DC D 4 14.443 -2.058 -2.733 1.00 0.00 P ATOM 98 OP1 DC D 4 15.649 -2.907 -2.887 1.00 0.00 O ATOM 99 OP2 DC D 4 13.267 -2.316 -3.615 1.00 0.00 O ATOM 100 O5' DC D 4 13.930 -2.221 -1.215 1.00 0.00 O ATOM 101 C5' DC D 4 14.897 -2.345 -0.163 1.00 0.00 C ATOM 102 C4' DC D 4 14.343 -3.237 0.931 1.00 0.00 C ATOM 103 O4' DC D 4 13.368 -2.495 1.712 1.00 0.00 O ATOM 104 C3' DC D 4 13.570 -4.472 0.439 1.00 0.00 C ATOM 105 O3' DC D 4 14.486 -5.558 0.276 1.00 0.00 O ATOM 106 C2' DC D 4 12.646 -4.740 1.621 1.00 0.00 C ATOM 107 C1' DC D 4 12.281 -3.327 2.018 1.00 0.00 C ATOM 108 N1 DC D 4 11.041 -2.811 1.370 1.00 0.00 N ATOM 109 C2 DC D 4 9.842 -2.960 2.068 1.00 0.00 C ATOM 110 O2 DC D 4 9.847 -3.590 3.132 1.00 0.00 O ATOM 111 N3 DC D 4 8.702 -2.480 1.510 1.00 0.00 N ATOM 112 C4 DC D 4 8.739 -1.814 0.350 1.00 0.00 C ATOM 113 N4 DC D 4 7.600 -1.357 -0.150 1.00 0.00 N ATOM 114 C5 DC D 4 9.965 -1.621 -0.365 1.00 0.00 C ATOM 115 C6 DC D 4 11.080 -2.191 0.162 1.00 0.00 C ATOM 0 H5' DC D 4 15.138 -1.362 0.242 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.824 -2.764 -0.554 1.00 0.00 H new ATOM 0 H4' DC D 4 15.226 -3.560 1.482 1.00 0.00 H new ATOM 0 H3' DC D 4 13.050 -4.344 -0.511 1.00 0.00 H new ATOM 0 H2' DC D 4 11.773 -5.329 1.339 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.148 -5.279 2.425 1.00 0.00 H new ATOM 0 H1' DC D 4 12.065 -3.333 3.086 1.00 0.00 H new ATOM 0 H41 DC D 4 7.599 -0.846 -1.033 1.00 0.00 H new ATOM 0 H42 DC D 4 6.724 -1.516 0.348 1.00 0.00 H new ATOM 0 H5 DC D 4 10.001 -1.049 -1.280 1.00 0.00 H new ATOM 0 H6 DC D 4 12.009 -2.151 -0.387 1.00 0.00 H new ATOM 127 P DC D 5 13.643 -6.891 -0.063 1.00 0.00 P ATOM 128 OP1 DC D 5 14.530 -8.067 0.125 1.00 0.00 O ATOM 129 OP2 DC D 5 12.996 -6.692 -1.392 1.00 0.00 O ATOM 130 O5' DC D 5 12.454 -7.019 1.017 1.00 0.00 O ATOM 131 C5' DC D 5 12.745 -7.551 2.314 1.00 0.00 C ATOM 132 C4' DC D 5 11.530 -8.255 2.879 1.00 0.00 C ATOM 133 O4' DC D 5 10.576 -7.265 3.348 1.00 0.00 O ATOM 134 C3' DC D 5 10.734 -9.126 1.902 1.00 0.00 C ATOM 135 O3' DC D 5 11.242 -10.464 1.937 1.00 0.00 O ATOM 136 C2' DC D 5 9.341 -9.101 2.532 1.00 0.00 C ATOM 137 C1' DC D 5 9.278 -7.671 3.020 1.00 0.00 C ATOM 138 N1 DC D 5 8.668 -6.721 2.044 1.00 0.00 N ATOM 139 C2 DC D 5 7.280 -6.573 2.074 1.00 0.00 C ATOM 140 O2 DC D 5 6.626 -7.233 2.889 1.00 0.00 O ATOM 141 N3 DC D 5 6.699 -5.718 1.196 1.00 0.00 N ATOM 142 C4 DC D 5 7.443 -5.029 0.320 1.00 0.00 C ATOM 143 N4 DC D 5 6.829 -4.205 -0.515 1.00 0.00 N ATOM 144 C5 DC D 5 8.865 -5.195 0.250 1.00 0.00 C ATOM 145 C6 DC D 5 9.416 -6.128 1.073 1.00 0.00 C ATOM 0 H5' DC D 5 13.052 -6.747 2.983 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.580 -8.248 2.249 1.00 0.00 H new ATOM 0 H4' DC D 5 11.948 -8.902 3.650 1.00 0.00 H new ATOM 0 H3' DC D 5 10.769 -8.789 0.866 1.00 0.00 H new ATOM 0 H2' DC D 5 8.556 -9.326 1.810 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.242 -9.820 3.345 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.733 -11.024 1.314 1.00 0.00 H new ATOM 0 H1' DC D 5 8.621 -7.649 3.890 1.00 0.00 H new ATOM 0 H41 DC D 5 7.371 -3.668 -1.192 1.00 0.00 H new ATOM 0 H42 DC D 5 5.814 -4.107 -0.481 1.00 0.00 H new ATOM 0 H5 DC D 5 9.470 -4.607 -0.424 1.00 0.00 H new ATOM 0 H6 DC D 5 10.454 -6.400 0.955 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 6.399 -5.989 6.983 1.00 0.00 N ATOM 159 CA VAL E 1 6.785 -4.578 6.809 1.00 0.00 C ATOM 160 C VAL E 1 5.623 -3.792 6.219 1.00 0.00 C ATOM 161 O VAL E 1 4.528 -4.322 6.028 1.00 0.00 O ATOM 162 CB VAL E 1 8.081 -4.490 5.982 1.00 0.00 C ATOM 163 CG1 VAL E 1 9.242 -5.185 6.676 1.00 0.00 C ATOM 164 CG2 VAL E 1 7.907 -5.014 4.562 1.00 0.00 C ATOM 0 H1 VAL E 1 6.440 -6.238 7.992 1.00 0.00 H new ATOM 0 H2 VAL E 1 5.431 -6.130 6.630 1.00 0.00 H new ATOM 0 H3 VAL E 1 7.054 -6.596 6.450 1.00 0.00 H new ATOM 0 HA VAL E 1 7.005 -4.119 7.773 1.00 0.00 H new ATOM 0 HB VAL E 1 8.319 -3.429 5.906 1.00 0.00 H new ATOM 0 HG11 VAL E 1 10.137 -5.100 6.060 1.00 0.00 H new ATOM 0 HG12 VAL E 1 9.421 -4.716 7.643 1.00 0.00 H new ATOM 0 HG13 VAL E 1 9.001 -6.238 6.823 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.851 -4.928 4.024 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.602 -6.060 4.595 1.00 0.00 H new ATOM 0 HG23 VAL E 1 7.143 -4.429 4.049 1.00 0.00 H new ATOM 176 N LYS E 2 5.826 -2.484 6.074 1.00 0.00 N ATOM 177 CA LYS E 2 4.720 -1.569 5.816 1.00 0.00 C ATOM 178 C LYS E 2 4.872 -0.926 4.439 1.00 0.00 C ATOM 179 O LYS E 2 5.855 -0.229 4.177 1.00 0.00 O ATOM 180 CB LYS E 2 4.633 -0.468 6.874 1.00 0.00 C ATOM 181 CG LYS E 2 5.938 0.303 7.081 1.00 0.00 C ATOM 182 CD LYS E 2 5.920 1.179 8.319 1.00 0.00 C ATOM 183 CE LYS E 2 4.803 2.140 8.379 1.00 0.00 C ATOM 184 NZ LYS E 2 3.576 1.528 8.904 1.00 0.00 N ATOM 0 H LYS E 2 6.741 -2.037 6.131 1.00 0.00 H new ATOM 0 HA LYS E 2 3.803 -2.157 5.854 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.850 0.234 6.589 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.332 -0.913 7.822 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.764 -0.405 7.156 1.00 0.00 H new ATOM 0 HG3 LYS E 2 6.129 0.924 6.206 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.878 0.538 9.200 1.00 0.00 H new ATOM 0 HD3 LYS E 2 6.859 1.730 8.371 1.00 0.00 H new ATOM 0 HE2 LYS E 2 5.085 2.984 9.009 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.612 2.536 7.382 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.877 1.440 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.794 0.585 9.284 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.187 2.125 9.662 1.00 0.00 H new ATOM 198 N CYS E 3 3.779 -0.938 3.683 1.00 0.00 N ATOM 199 CA CYS E 3 3.637 -0.052 2.524 1.00 0.00 C ATOM 200 C CYS E 3 3.674 1.405 2.985 1.00 0.00 C ATOM 201 O CYS E 3 2.787 1.833 3.738 1.00 0.00 O ATOM 202 CB CYS E 3 2.349 -0.376 1.775 1.00 0.00 C ATOM 203 SG CYS E 3 2.158 0.432 0.170 1.00 0.00 S ATOM 0 H CYS E 3 2.979 -1.548 3.848 1.00 0.00 H new ATOM 0 HA CYS E 3 4.467 -0.208 1.835 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.297 -1.455 1.628 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.504 -0.099 2.405 1.00 0.00 H new ATOM 208 N PHE E 4 4.321 2.231 2.146 1.00 0.00 N ATOM 209 CA PHE E 4 4.477 3.640 2.492 1.00 0.00 C ATOM 210 C PHE E 4 3.774 4.532 1.483 1.00 0.00 C ATOM 211 O PHE E 4 3.330 5.638 1.828 1.00 0.00 O ATOM 212 CB PHE E 4 5.956 4.082 2.626 1.00 0.00 C ATOM 213 CG PHE E 4 6.280 4.594 4.000 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.842 3.975 5.170 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.116 5.710 4.086 1.00 0.00 C ATOM 216 CE1 PHE E 4 6.181 4.500 6.421 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.469 6.244 5.316 1.00 0.00 C ATOM 218 CZ PHE E 4 6.977 5.656 6.484 1.00 0.00 C ATOM 0 H PHE E 4 4.730 1.954 1.254 1.00 0.00 H new ATOM 0 HA PHE E 4 4.014 3.752 3.472 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.606 3.239 2.393 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.167 4.860 1.892 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.236 3.083 5.110 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.493 6.163 3.181 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.836 4.023 7.326 1.00 0.00 H new ATOM 0 HE2 PHE E 4 8.118 7.106 5.371 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.211 6.094 7.443 1.00 0.00 H new ATOM 228 N ASN E 5 3.418 3.954 0.340 1.00 0.00 N ATOM 229 CA ASN E 5 2.513 4.596 -0.604 1.00 0.00 C ATOM 230 C ASN E 5 1.169 4.892 0.062 1.00 0.00 C ATOM 231 O ASN E 5 0.750 6.046 0.140 1.00 0.00 O ATOM 232 CB ASN E 5 2.372 3.752 -1.879 1.00 0.00 C ATOM 233 CG ASN E 5 1.545 4.424 -2.953 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.072 4.820 -4.006 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.266 4.659 -2.654 1.00 0.00 N ATOM 0 H ASN E 5 3.746 3.035 0.045 1.00 0.00 H new ATOM 0 HA ASN E 5 2.934 5.554 -0.909 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.364 3.537 -2.276 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.916 2.795 -1.624 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.321 5.183 -3.302 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.124 4.314 -1.777 1.00 0.00 H new ATOM 242 N CYS E 6 0.686 3.895 0.812 1.00 0.00 N ATOM 243 CA CYS E 6 -0.570 4.048 1.524 1.00 0.00 C ATOM 244 C CYS E 6 -0.356 4.115 3.028 1.00 0.00 C ATOM 245 O CYS E 6 -0.972 4.931 3.718 1.00 0.00 O ATOM 246 CB CYS E 6 -1.612 3.023 1.114 1.00 0.00 C ATOM 247 SG CYS E 6 -1.200 1.297 1.441 1.00 0.00 S ATOM 0 H CYS E 6 1.143 2.991 0.936 1.00 0.00 H new ATOM 0 HA CYS E 6 -0.987 5.010 1.226 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.544 3.257 1.629 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.801 3.134 0.046 1.00 0.00 H new ATOM 252 N GLY E 7 0.301 3.083 3.556 1.00 0.00 N ATOM 253 CA GLY E 7 0.449 2.927 4.994 1.00 0.00 C ATOM 254 C GLY E 7 -0.366 1.742 5.499 1.00 0.00 C ATOM 255 O GLY E 7 -0.461 1.509 6.705 1.00 0.00 O ATOM 0 H GLY E 7 0.738 2.344 3.005 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.501 2.782 5.242 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.125 3.838 5.498 1.00 0.00 H new ATOM 259 N LYS E 8 -0.788 0.896 4.564 1.00 0.00 N ATOM 260 CA LYS E 8 -1.338 -0.410 4.912 1.00 0.00 C ATOM 261 C LYS E 8 -0.234 -1.462 4.915 1.00 0.00 C ATOM 262 O LYS E 8 0.900 -1.189 4.517 1.00 0.00 O ATOM 263 CB LYS E 8 -2.432 -0.838 3.933 1.00 0.00 C ATOM 264 CG LYS E 8 -3.641 0.099 3.905 1.00 0.00 C ATOM 265 CD LYS E 8 -4.944 -0.615 3.604 1.00 0.00 C ATOM 266 CE LYS E 8 -6.039 -0.326 4.549 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.323 -0.872 4.091 1.00 0.00 N ATOM 0 H LYS E 8 -0.760 1.090 3.563 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.775 -0.325 5.907 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.007 -0.896 2.931 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.768 -1.841 4.195 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.724 0.603 4.868 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.476 0.872 3.154 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.268 -0.342 2.600 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.761 -1.689 3.599 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.795 -0.745 5.525 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.130 0.752 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.064 -0.646 4.785 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.570 -0.453 3.172 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.246 -1.904 3.992 1.00 0.00 H new ATOM 281 N GLU E 9 -0.517 -2.584 5.573 1.00 0.00 N ATOM 282 CA GLU E 9 0.517 -3.557 5.900 1.00 0.00 C ATOM 283 C GLU E 9 0.641 -4.595 4.786 1.00 0.00 C ATOM 284 O GLU E 9 -0.339 -5.256 4.435 1.00 0.00 O ATOM 285 CB GLU E 9 0.124 -4.216 7.229 1.00 0.00 C ATOM 286 CG GLU E 9 -1.038 -5.007 7.422 1.00 0.00 C ATOM 287 CD GLU E 9 -1.168 -5.725 8.733 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.666 -5.342 9.776 1.00 0.00 O ATOM 289 OE2 GLU E 9 -1.915 -6.725 8.651 1.00 0.00 O ATOM 0 H GLU E 9 -1.453 -2.840 5.889 1.00 0.00 H new ATOM 0 HA GLU E 9 1.489 -3.073 5.996 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.968 -4.844 7.515 1.00 0.00 H new ATOM 0 HB3 GLU E 9 0.065 -3.409 7.960 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -1.909 -4.363 7.302 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.078 -5.749 6.625 1.00 0.00 H new ATOM 296 N GLY E 10 1.884 -4.904 4.425 1.00 0.00 N ATOM 297 CA GLY E 10 2.178 -6.121 3.673 1.00 0.00 C ATOM 298 C GLY E 10 1.933 -5.898 2.182 1.00 0.00 C ATOM 299 O GLY E 10 1.451 -6.798 1.488 1.00 0.00 O ATOM 0 H GLY E 10 2.700 -4.331 4.640 1.00 0.00 H new ATOM 0 HA2 GLY E 10 3.214 -6.416 3.838 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.553 -6.938 4.033 1.00 0.00 H new ATOM 303 N HIS E 11 2.519 -4.825 1.656 1.00 0.00 N ATOM 304 CA HIS E 11 2.778 -4.726 0.218 1.00 0.00 C ATOM 305 C HIS E 11 3.548 -3.449 -0.094 1.00 0.00 C ATOM 306 O HIS E 11 3.936 -2.710 0.815 1.00 0.00 O ATOM 307 CB HIS E 11 1.504 -4.803 -0.651 1.00 0.00 C ATOM 308 CG HIS E 11 0.585 -3.631 -0.473 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.484 -3.605 0.384 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.703 -2.365 -0.959 1.00 0.00 C ATOM 311 CE1 HIS E 11 -0.953 -2.368 0.460 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.212 -1.584 -0.293 1.00 0.00 N ATOM 0 H HIS E 11 2.822 -4.016 2.198 1.00 0.00 H new ATOM 0 HA HIS E 11 3.379 -5.598 -0.041 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.793 -4.872 -1.700 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.964 -5.718 -0.409 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.859 -4.411 0.884 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.388 -2.035 -1.726 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.805 -2.054 1.045 1.00 0.00 H new ATOM 320 N ILE E 12 3.975 -3.334 -1.347 1.00 0.00 N ATOM 321 CA ILE E 12 4.921 -2.291 -1.739 1.00 0.00 C ATOM 322 C ILE E 12 4.160 -1.016 -2.088 1.00 0.00 C ATOM 323 O ILE E 12 3.177 -1.067 -2.845 1.00 0.00 O ATOM 324 CB ILE E 12 5.804 -2.799 -2.940 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.906 -1.755 -3.248 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.975 -3.158 -4.193 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.352 -2.266 -3.052 1.00 0.00 C ATOM 0 H ILE E 12 3.683 -3.947 -2.108 1.00 0.00 H new ATOM 0 HA ILE E 12 5.591 -2.062 -0.911 1.00 0.00 H new ATOM 0 HB ILE E 12 6.276 -3.734 -2.637 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.791 -1.418 -4.278 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.753 -0.885 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.642 -3.501 -4.984 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.267 -3.949 -3.946 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.431 -2.277 -4.534 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.055 -1.468 -3.291 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.491 -2.575 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.530 -3.116 -3.711 1.00 0.00 H new ATOM 339 N ALA E 13 4.872 0.092 -1.969 1.00 0.00 N ATOM 340 CA ALA E 13 4.559 1.328 -2.687 1.00 0.00 C ATOM 341 C ALA E 13 4.381 1.102 -4.175 1.00 0.00 C ATOM 342 O ALA E 13 3.372 1.488 -4.770 1.00 0.00 O ATOM 343 CB ALA E 13 5.733 2.271 -2.413 1.00 0.00 C ATOM 0 H ALA E 13 5.692 0.165 -1.367 1.00 0.00 H new ATOM 0 HA ALA E 13 3.611 1.743 -2.344 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.564 3.220 -2.923 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.817 2.445 -1.340 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.655 1.821 -2.781 1.00 0.00 H new ATOM 349 N ARG E 14 5.351 0.413 -4.779 1.00 0.00 N ATOM 350 CA ARG E 14 5.420 0.337 -6.236 1.00 0.00 C ATOM 351 C ARG E 14 4.172 -0.322 -6.806 1.00 0.00 C ATOM 352 O ARG E 14 3.947 -0.309 -8.017 1.00 0.00 O ATOM 353 CB ARG E 14 6.670 -0.425 -6.699 1.00 0.00 C ATOM 354 CG ARG E 14 6.885 -0.432 -8.206 1.00 0.00 C ATOM 355 CD ARG E 14 7.039 0.949 -8.747 1.00 0.00 C ATOM 356 NE ARG E 14 6.614 1.044 -10.136 1.00 0.00 N ATOM 357 CZ ARG E 14 5.474 1.627 -10.514 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.549 1.984 -9.628 1.00 0.00 N ATOM 359 NH2 ARG E 14 5.235 1.806 -11.813 1.00 0.00 N ATOM 0 H ARG E 14 6.089 -0.093 -4.289 1.00 0.00 H new ATOM 0 HA ARG E 14 5.482 1.359 -6.610 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.546 0.016 -6.222 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.602 -1.455 -6.350 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.773 -1.017 -8.444 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.041 -0.921 -8.692 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.455 1.642 -8.142 1.00 0.00 H new ATOM 0 HD3 ARG E 14 8.082 1.255 -8.666 1.00 0.00 H new ATOM 0 HE ARG E 14 7.217 0.646 -10.856 1.00 0.00 H new ATOM 0 HH11 ARG E 14 4.702 1.814 -8.634 1.00 0.00 H new ATOM 0 HH12 ARG E 14 3.686 2.428 -9.942 1.00 0.00 H new ATOM 0 HH21 ARG E 14 5.919 1.499 -12.504 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.368 2.250 -12.116 1.00 0.00 H new ATOM 373 N ASN E 15 3.510 -1.107 -5.957 1.00 0.00 N ATOM 374 CA ASN E 15 2.407 -1.952 -6.410 1.00 0.00 C ATOM 375 C ASN E 15 1.104 -1.519 -5.763 1.00 0.00 C ATOM 376 O ASN E 15 0.174 -2.308 -5.597 1.00 0.00 O ATOM 377 CB ASN E 15 2.763 -3.419 -6.377 1.00 0.00 C ATOM 378 CG ASN E 15 2.148 -4.269 -5.293 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.883 -5.469 -5.500 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.865 -3.666 -4.140 1.00 0.00 N ATOM 0 H ASN E 15 3.716 -1.175 -4.960 1.00 0.00 H new ATOM 0 HA ASN E 15 2.222 -1.800 -7.473 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.487 -3.852 -7.339 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.847 -3.499 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.416 -4.189 -3.388 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.098 -2.682 -4.009 1.00 0.00 H new ATOM 387 N CYS E 16 1.034 -0.239 -5.408 1.00 0.00 N ATOM 388 CA CYS E 16 -0.027 0.232 -4.510 1.00 0.00 C ATOM 389 C CYS E 16 -1.200 0.755 -5.330 1.00 0.00 C ATOM 390 O CYS E 16 -1.025 1.250 -6.444 1.00 0.00 O ATOM 391 CB CYS E 16 0.531 1.291 -3.561 1.00 0.00 C ATOM 392 SG CYS E 16 -0.566 1.747 -2.202 1.00 0.00 S ATOM 0 H CYS E 16 1.684 0.483 -5.719 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.394 -0.593 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.470 0.926 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.765 2.187 -4.136 1.00 0.00 H new ATOM 397 N ARG E 17 -2.364 0.811 -4.691 1.00 0.00 N ATOM 398 CA ARG E 17 -3.514 1.506 -5.258 1.00 0.00 C ATOM 399 C ARG E 17 -4.343 2.151 -4.153 1.00 0.00 C ATOM 400 O ARG E 17 -5.472 2.588 -4.382 1.00 0.00 O ATOM 401 CB ARG E 17 -4.395 0.560 -6.085 1.00 0.00 C ATOM 402 CG ARG E 17 -5.085 -0.530 -5.277 1.00 0.00 C ATOM 403 CD ARG E 17 -6.563 -0.344 -5.250 1.00 0.00 C ATOM 404 NE ARG E 17 -7.125 -0.602 -3.931 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.308 -0.126 -3.535 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.966 0.782 -4.247 1.00 0.00 N ATOM 407 NH2 ARG E 17 -8.813 -0.530 -2.368 1.00 0.00 N ATOM 0 H ARG E 17 -2.536 0.384 -3.781 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.133 2.281 -5.923 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.154 1.149 -6.600 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -3.780 0.091 -6.853 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -4.849 -1.505 -5.704 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -4.699 -0.527 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.805 0.674 -5.554 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.025 -1.012 -5.977 1.00 0.00 H new ATOM 0 HE ARG E 17 -6.589 -1.174 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.569 1.132 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.868 1.129 -3.922 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -8.296 -1.194 -1.791 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.716 -0.175 -2.053 1.00 0.00 H new ATOM 421 N ALA E 18 -3.655 2.493 -3.062 1.00 0.00 N ATOM 422 CA ALA E 18 -4.312 3.110 -1.918 1.00 0.00 C ATOM 423 C ALA E 18 -5.358 2.165 -1.331 1.00 0.00 C ATOM 424 O ALA E 18 -6.146 1.577 -2.083 1.00 0.00 O ATOM 425 CB ALA E 18 -4.936 4.443 -2.315 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.506 2.105 -0.102 1.00 0.00 O ATOM 0 H ALA E 18 -2.651 2.353 -2.951 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.564 3.305 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.422 4.890 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.159 5.114 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.674 4.280 -3.101 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.087 0.430 -0.377 1.00 0.00 ZN