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+ -117:sc= 0.128 (180deg=0) USER MOD Single : E 2 LYS NZ :NH3+ -142:sc= -0.208 (180deg=-0.793) USER MOD Single : E 5 ASN : amide:sc= -4.98! C(o=-5!,f=-3.1!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.719 5.877 -7.004 1.00 0.00 O ATOM 2 P DA D 1 2.804 6.163 -7.976 1.00 0.00 P ATOM 3 OP1 DA D 1 2.222 6.988 -9.066 1.00 0.00 O ATOM 4 OP2 DA D 1 3.447 4.867 -8.314 1.00 0.00 O ATOM 5 O5' DA D 1 3.903 7.063 -7.225 1.00 0.00 O ATOM 6 C5' DA D 1 4.728 7.949 -7.991 1.00 0.00 C ATOM 7 C4' DA D 1 6.126 8.011 -7.429 1.00 0.00 C ATOM 8 O4' DA D 1 6.148 8.772 -6.193 1.00 0.00 O ATOM 9 C3' DA D 1 6.766 6.668 -7.057 1.00 0.00 C ATOM 10 O3' DA D 1 7.415 6.125 -8.212 1.00 0.00 O ATOM 11 C2' DA D 1 7.812 7.104 -6.037 1.00 0.00 C ATOM 12 C1' DA D 1 7.053 8.183 -5.294 1.00 0.00 C ATOM 13 N9 DA D 1 6.309 7.687 -4.097 1.00 0.00 N ATOM 14 C8 DA D 1 5.003 7.299 -4.016 1.00 0.00 C ATOM 15 N7 DA D 1 4.635 6.956 -2.821 1.00 0.00 N ATOM 16 C5 DA D 1 5.760 7.189 -2.043 1.00 0.00 C ATOM 17 C6 DA D 1 6.015 7.020 -0.673 1.00 0.00 C ATOM 18 N6 DA D 1 5.115 6.540 0.195 1.00 0.00 N ATOM 19 N1 DA D 1 7.243 7.347 -0.229 1.00 0.00 N ATOM 20 C2 DA D 1 8.142 7.808 -1.095 1.00 0.00 C ATOM 21 N3 DA D 1 8.017 8.008 -2.391 1.00 0.00 N ATOM 22 C4 DA D 1 6.780 7.673 -2.812 1.00 0.00 C ATOM 0 H5' DA D 1 4.290 8.947 -7.995 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.764 7.613 -9.027 1.00 0.00 H new ATOM 0 H4' DA D 1 6.688 8.457 -8.249 1.00 0.00 H new ATOM 0 H3' DA D 1 6.070 5.914 -6.690 1.00 0.00 H new ATOM 0 H2' DA D 1 8.116 6.287 -5.382 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.716 7.486 -6.510 1.00 0.00 H new ATOM 0 H1' DA D 1 7.785 8.898 -4.918 1.00 0.00 H new ATOM 0 H8 DA D 1 4.339 7.280 -4.867 1.00 0.00 H new ATOM 0 H61 DA D 1 5.360 6.440 1.180 1.00 0.00 H new ATOM 0 H62 DA D 1 4.185 6.275 -0.129 1.00 0.00 H new ATOM 0 H2 DA D 1 9.108 8.052 -0.678 1.00 0.00 H new ATOM 34 P DC D 2 8.295 4.855 -7.733 1.00 0.00 P ATOM 35 OP1 DC D 2 9.272 4.534 -8.803 1.00 0.00 O ATOM 36 OP2 DC D 2 7.344 3.795 -7.285 1.00 0.00 O ATOM 37 O5' DC D 2 9.133 5.307 -6.436 1.00 0.00 O ATOM 38 C5' DC D 2 10.371 6.008 -6.601 1.00 0.00 C ATOM 39 C4' DC D 2 11.340 5.617 -5.505 1.00 0.00 C ATOM 40 O4' DC D 2 10.957 6.246 -4.257 1.00 0.00 O ATOM 41 C3' DC D 2 11.395 4.121 -5.174 1.00 0.00 C ATOM 42 O3' DC D 2 12.366 3.494 -6.022 1.00 0.00 O ATOM 43 C2' DC D 2 11.896 4.144 -3.735 1.00 0.00 C ATOM 44 C1' DC D 2 11.144 5.343 -3.199 1.00 0.00 C ATOM 45 N1 DC D 2 9.827 5.009 -2.580 1.00 0.00 N ATOM 46 C2 DC D 2 9.798 4.816 -1.198 1.00 0.00 C ATOM 47 O2 DC D 2 10.865 4.822 -0.573 1.00 0.00 O ATOM 48 N3 DC D 2 8.607 4.539 -0.607 1.00 0.00 N ATOM 49 C4 DC D 2 7.475 4.530 -1.324 1.00 0.00 C ATOM 50 N4 DC D 2 6.341 4.252 -0.699 1.00 0.00 N ATOM 51 C5 DC D 2 7.482 4.764 -2.735 1.00 0.00 C ATOM 52 C6 DC D 2 8.692 4.950 -3.323 1.00 0.00 C ATOM 0 H5' DC D 2 10.195 7.083 -6.575 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.801 5.779 -7.576 1.00 0.00 H new ATOM 0 H4' DC D 2 12.306 5.932 -5.898 1.00 0.00 H new ATOM 0 H3' DC D 2 10.455 3.585 -5.307 1.00 0.00 H new ATOM 0 H2' DC D 2 11.653 3.228 -3.197 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.977 4.272 -3.675 1.00 0.00 H new ATOM 0 H1' DC D 2 11.744 5.774 -2.397 1.00 0.00 H new ATOM 0 H41 DC D 2 5.463 4.238 -1.218 1.00 0.00 H new ATOM 0 H42 DC D 2 6.346 4.052 0.301 1.00 0.00 H new ATOM 0 H5 DC D 2 6.566 4.792 -3.307 1.00 0.00 H new ATOM 0 H6 DC D 2 8.752 5.052 -4.396 1.00 0.00 H new ATOM 64 P DG D 3 12.553 1.969 -5.511 1.00 0.00 P ATOM 65 OP1 DG D 3 13.802 1.426 -6.097 1.00 0.00 O ATOM 66 OP2 DG D 3 11.268 1.250 -5.761 1.00 0.00 O ATOM 67 O5' DG D 3 12.753 2.019 -3.915 1.00 0.00 O ATOM 68 C5' DG D 3 14.043 2.366 -3.385 1.00 0.00 C ATOM 69 C4' DG D 3 14.268 1.627 -2.084 1.00 0.00 C ATOM 70 O4' DG D 3 13.503 2.247 -1.022 1.00 0.00 O ATOM 71 C3' DG D 3 13.796 0.163 -2.083 1.00 0.00 C ATOM 72 O3' DG D 3 14.862 -0.669 -2.549 1.00 0.00 O ATOM 73 C2' DG D 3 13.552 -0.074 -0.598 1.00 0.00 C ATOM 74 C1' DG D 3 12.950 1.255 -0.199 1.00 0.00 C ATOM 75 N9 DG D 3 11.459 1.301 -0.285 1.00 0.00 N ATOM 76 C8 DG D 3 10.657 1.617 -1.359 1.00 0.00 C ATOM 77 N7 DG D 3 9.378 1.661 -1.068 1.00 0.00 N ATOM 78 C5 DG D 3 9.324 1.247 0.264 1.00 0.00 C ATOM 79 C6 DG D 3 8.205 1.003 1.100 1.00 0.00 C ATOM 80 O6 DG D 3 7.009 1.125 0.842 1.00 0.00 O ATOM 81 N1 DG D 3 8.601 0.552 2.367 1.00 0.00 N ATOM 82 C2 DG D 3 9.910 0.374 2.775 1.00 0.00 C ATOM 83 N2 DG D 3 10.077 -0.066 4.022 1.00 0.00 N ATOM 84 N3 DG D 3 10.958 0.614 1.991 1.00 0.00 N ATOM 85 C4 DG D 3 10.591 1.045 0.755 1.00 0.00 C ATOM 0 H5' DG D 3 14.103 3.442 -3.220 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.824 2.109 -4.101 1.00 0.00 H new ATOM 0 H4' DG D 3 15.348 1.666 -1.946 1.00 0.00 H new ATOM 0 H3' DG D 3 12.931 -0.045 -2.712 1.00 0.00 H new ATOM 0 H2' DG D 3 12.873 -0.907 -0.418 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.473 -0.291 -0.056 1.00 0.00 H new ATOM 0 H1' DG D 3 13.188 1.418 0.852 1.00 0.00 H new ATOM 0 H8 DG D 3 11.044 1.811 -2.348 1.00 0.00 H new ATOM 0 H1 DG D 3 7.866 0.338 3.041 1.00 0.00 H new ATOM 0 H21 DG D 3 11.017 -0.219 4.387 1.00 0.00 H new ATOM 0 H22 DG D 3 9.265 -0.250 4.611 1.00 0.00 H new ATOM 97 P DC D 4 14.419 -2.209 -2.332 1.00 0.00 P ATOM 98 OP1 DC D 4 15.627 -3.064 -2.429 1.00 0.00 O ATOM 99 OP2 DC D 4 13.272 -2.482 -3.247 1.00 0.00 O ATOM 100 O5' DC D 4 13.856 -2.341 -0.829 1.00 0.00 O ATOM 101 C5' DC D 4 14.787 -2.445 0.257 1.00 0.00 C ATOM 102 C4' DC D 4 14.195 -3.314 1.349 1.00 0.00 C ATOM 103 O4' DC D 4 13.197 -2.554 2.083 1.00 0.00 O ATOM 104 C3' DC D 4 13.435 -4.556 0.857 1.00 0.00 C ATOM 105 O3' DC D 4 14.352 -5.648 0.746 1.00 0.00 O ATOM 106 C2' DC D 4 12.471 -4.799 2.013 1.00 0.00 C ATOM 107 C1' DC D 4 12.097 -3.377 2.369 1.00 0.00 C ATOM 108 N1 DC D 4 10.881 -2.872 1.670 1.00 0.00 N ATOM 109 C2 DC D 4 9.659 -3.003 2.331 1.00 0.00 C ATOM 110 O2 DC D 4 9.627 -3.612 3.407 1.00 0.00 O ATOM 111 N3 DC D 4 8.540 -2.532 1.727 1.00 0.00 N ATOM 112 C4 DC D 4 8.617 -1.889 0.556 1.00 0.00 C ATOM 113 N4 DC D 4 7.497 -1.440 0.009 1.00 0.00 N ATOM 114 C5 DC D 4 9.867 -1.714 -0.123 1.00 0.00 C ATOM 115 C6 DC D 4 10.962 -2.276 0.453 1.00 0.00 C ATOM 0 H5' DC D 4 15.016 -1.454 0.650 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.726 -2.873 -0.094 1.00 0.00 H new ATOM 0 H4' DC D 4 15.059 -3.629 1.934 1.00 0.00 H new ATOM 0 H3' DC D 4 12.948 -4.445 -0.112 1.00 0.00 H new ATOM 0 H2' DC D 4 11.607 -5.392 1.713 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.944 -5.323 2.844 1.00 0.00 H new ATOM 0 H1' DC D 4 11.845 -3.360 3.429 1.00 0.00 H new ATOM 0 H41 DC D 4 7.527 -0.946 -0.883 1.00 0.00 H new ATOM 0 H42 DC D 4 6.604 -1.588 0.480 1.00 0.00 H new ATOM 0 H5 DC D 4 9.935 -1.162 -1.049 1.00 0.00 H new ATOM 0 H6 DC D 4 11.910 -2.248 -0.064 1.00 0.00 H new ATOM 127 P DC D 5 13.516 -6.986 0.407 1.00 0.00 P ATOM 128 OP1 DC D 5 14.393 -8.160 0.647 1.00 0.00 O ATOM 129 OP2 DC D 5 12.914 -6.812 -0.948 1.00 0.00 O ATOM 130 O5' DC D 5 12.292 -7.089 1.449 1.00 0.00 O ATOM 131 C5' DC D 5 12.538 -7.596 2.765 1.00 0.00 C ATOM 132 C4' DC D 5 11.303 -8.286 3.303 1.00 0.00 C ATOM 133 O4' DC D 5 10.337 -7.283 3.721 1.00 0.00 O ATOM 134 C3' DC D 5 10.537 -9.174 2.318 1.00 0.00 C ATOM 135 O3' DC D 5 11.040 -10.511 2.396 1.00 0.00 O ATOM 136 C2' DC D 5 9.124 -9.132 2.901 1.00 0.00 C ATOM 137 C1' DC D 5 9.050 -7.693 3.358 1.00 0.00 C ATOM 138 N1 DC D 5 8.475 -6.761 2.344 1.00 0.00 N ATOM 139 C2 DC D 5 7.088 -6.609 2.325 1.00 0.00 C ATOM 140 O2 DC D 5 6.405 -7.251 3.131 1.00 0.00 O ATOM 141 N3 DC D 5 6.539 -5.770 1.411 1.00 0.00 N ATOM 142 C4 DC D 5 7.313 -5.101 0.546 1.00 0.00 C ATOM 143 N4 DC D 5 6.730 -4.292 -0.324 1.00 0.00 N ATOM 144 C5 DC D 5 8.736 -5.272 0.527 1.00 0.00 C ATOM 145 C6 DC D 5 9.256 -6.190 1.386 1.00 0.00 C ATOM 0 H5' DC D 5 12.825 -6.780 3.428 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.373 -8.296 2.742 1.00 0.00 H new ATOM 0 H4' DC D 5 11.693 -8.920 4.099 1.00 0.00 H new ATOM 0 H3' DC D 5 10.607 -8.858 1.277 1.00 0.00 H new ATOM 0 H2' DC D 5 8.363 -9.369 2.158 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.995 -9.834 3.724 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.550 -11.082 1.768 1.00 0.00 H new ATOM 0 H1' DC D 5 8.365 -7.653 4.205 1.00 0.00 H new ATOM 0 H41 DC D 5 7.296 -3.771 -0.994 1.00 0.00 H new ATOM 0 H42 DC D 5 5.715 -4.190 -0.325 1.00 0.00 H new ATOM 0 H5 DC D 5 9.366 -4.699 -0.138 1.00 0.00 H new ATOM 0 H6 DC D 5 10.297 -6.468 1.307 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.907 -5.989 6.311 1.00 0.00 N ATOM 159 CA VAL E 1 6.348 -4.590 6.457 1.00 0.00 C ATOM 160 C VAL E 1 5.133 -3.666 6.402 1.00 0.00 C ATOM 161 O VAL E 1 4.046 -4.089 5.991 1.00 0.00 O ATOM 162 CB VAL E 1 7.435 -4.273 5.421 1.00 0.00 C ATOM 163 CG1 VAL E 1 6.871 -4.141 4.013 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.265 -3.048 5.788 1.00 0.00 C ATOM 0 H1 VAL E 1 6.138 -6.518 7.176 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.879 -6.014 6.154 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.392 -6.423 5.500 1.00 0.00 H new ATOM 0 HA VAL E 1 6.812 -4.425 7.429 1.00 0.00 H new ATOM 0 HB VAL E 1 8.106 -5.132 5.432 1.00 0.00 H new ATOM 0 HG11 VAL E 1 7.679 -3.917 3.317 1.00 0.00 H new ATOM 0 HG12 VAL E 1 6.392 -5.076 3.724 1.00 0.00 H new ATOM 0 HG13 VAL E 1 6.137 -3.335 3.989 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.017 -2.874 5.018 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.614 -2.177 5.863 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.758 -3.216 6.745 1.00 0.00 H new ATOM 176 N LYS E 2 5.418 -2.364 6.438 1.00 0.00 N ATOM 177 CA LYS E 2 4.455 -1.350 6.043 1.00 0.00 C ATOM 178 C LYS E 2 4.720 -0.902 4.602 1.00 0.00 C ATOM 179 O LYS E 2 5.719 -0.220 4.342 1.00 0.00 O ATOM 180 CB LYS E 2 4.506 -0.123 6.955 1.00 0.00 C ATOM 181 CG LYS E 2 5.913 0.439 7.160 1.00 0.00 C ATOM 182 CD LYS E 2 6.458 0.188 8.553 1.00 0.00 C ATOM 183 CE LYS E 2 5.599 0.674 9.649 1.00 0.00 C ATOM 184 NZ LYS E 2 4.919 -0.425 10.347 1.00 0.00 N ATOM 0 H LYS E 2 6.318 -1.990 6.740 1.00 0.00 H new ATOM 0 HA LYS E 2 3.466 -1.801 6.125 1.00 0.00 H new ATOM 0 HB2 LYS E 2 3.872 0.657 6.534 1.00 0.00 H new ATOM 0 HB3 LYS E 2 4.086 -0.386 7.926 1.00 0.00 H new ATOM 0 HG2 LYS E 2 6.586 -0.007 6.428 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.900 1.512 6.969 1.00 0.00 H new ATOM 0 HD2 LYS E 2 6.614 -0.883 8.680 1.00 0.00 H new ATOM 0 HD3 LYS E 2 7.435 0.664 8.637 1.00 0.00 H new ATOM 0 HE2 LYS E 2 6.204 1.236 10.361 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.856 1.363 9.248 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.954 -0.132 10.599 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.876 -1.258 9.725 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 5.445 -0.665 11.212 1.00 0.00 H new ATOM 198 N CYS E 3 3.669 -0.954 3.789 1.00 0.00 N ATOM 199 CA CYS E 3 3.575 -0.109 2.590 1.00 0.00 C ATOM 200 C CYS E 3 3.586 1.361 3.001 1.00 0.00 C ATOM 201 O CYS E 3 2.763 1.783 3.820 1.00 0.00 O ATOM 202 CB CYS E 3 2.319 -0.465 1.802 1.00 0.00 C ATOM 203 SG CYS E 3 2.189 0.288 0.163 1.00 0.00 S ATOM 0 H CYS E 3 2.869 -1.570 3.933 1.00 0.00 H new ATOM 0 HA CYS E 3 4.433 -0.285 1.942 1.00 0.00 H new ATOM 0 HB2 CYS E 3 2.277 -1.548 1.689 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.448 -0.171 2.388 1.00 0.00 H new ATOM 208 N PHE E 4 4.201 2.179 2.140 1.00 0.00 N ATOM 209 CA PHE E 4 4.356 3.594 2.459 1.00 0.00 C ATOM 210 C PHE E 4 3.685 4.468 1.413 1.00 0.00 C ATOM 211 O PHE E 4 3.235 5.581 1.724 1.00 0.00 O ATOM 212 CB PHE E 4 5.832 4.034 2.631 1.00 0.00 C ATOM 213 CG PHE E 4 6.210 4.225 4.071 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.734 3.207 4.866 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.096 5.515 4.596 1.00 0.00 C ATOM 216 CE1 PHE E 4 7.084 3.452 6.198 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.431 5.780 5.915 1.00 0.00 C ATOM 218 CZ PHE E 4 6.893 4.741 6.727 1.00 0.00 C ATOM 0 H PHE E 4 4.589 1.892 1.241 1.00 0.00 H new ATOM 0 HA PHE E 4 3.866 3.728 3.423 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.486 3.285 2.183 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.996 4.965 2.089 1.00 0.00 H new ATOM 0 HD1 PHE E 4 6.871 2.220 4.450 1.00 0.00 H new ATOM 0 HD2 PHE E 4 5.742 6.317 3.965 1.00 0.00 H new ATOM 0 HE1 PHE E 4 7.495 2.663 6.811 1.00 0.00 H new ATOM 0 HE2 PHE E 4 6.336 6.780 6.311 1.00 0.00 H new ATOM 0 HZ PHE E 4 7.105 4.929 7.769 1.00 0.00 H new ATOM 228 N ASN E 5 3.352 3.866 0.275 1.00 0.00 N ATOM 229 CA ASN E 5 2.457 4.481 -0.696 1.00 0.00 C ATOM 230 C ASN E 5 1.098 4.771 -0.057 1.00 0.00 C ATOM 231 O ASN E 5 0.662 5.921 -0.014 1.00 0.00 O ATOM 232 CB ASN E 5 2.352 3.620 -1.962 1.00 0.00 C ATOM 233 CG ASN E 5 1.561 4.288 -3.068 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.127 4.692 -4.097 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.283 4.558 -2.796 1.00 0.00 N ATOM 0 H ASN E 5 3.693 2.944 0.002 1.00 0.00 H new ATOM 0 HA ASN E 5 2.871 5.440 -1.009 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.355 3.394 -2.325 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.882 2.669 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.270 5.117 -3.446 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.141 4.205 -1.938 1.00 0.00 H new ATOM 242 N CYS E 6 0.641 3.797 0.742 1.00 0.00 N ATOM 243 CA CYS E 6 -0.604 3.962 1.469 1.00 0.00 C ATOM 244 C CYS E 6 -0.368 4.066 2.970 1.00 0.00 C ATOM 245 O CYS E 6 -1.014 4.865 3.654 1.00 0.00 O ATOM 246 CB CYS E 6 -1.639 2.908 1.113 1.00 0.00 C ATOM 247 SG CYS E 6 -1.157 1.198 1.436 1.00 0.00 S ATOM 0 H CYS E 6 1.112 2.905 0.893 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.030 4.912 1.147 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.553 3.120 1.669 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -1.880 3.005 0.054 1.00 0.00 H new ATOM 252 N GLY E 7 0.319 3.058 3.506 1.00 0.00 N ATOM 253 CA GLY E 7 0.465 2.913 4.945 1.00 0.00 C ATOM 254 C GLY E 7 0.153 1.485 5.376 1.00 0.00 C ATOM 255 O GLY E 7 0.638 1.014 6.405 1.00 0.00 O ATOM 0 H GLY E 7 0.782 2.331 2.960 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.481 3.174 5.241 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.203 3.607 5.455 1.00 0.00 H new ATOM 259 N LYS E 8 -0.819 0.884 4.695 1.00 0.00 N ATOM 260 CA LYS E 8 -1.372 -0.394 5.124 1.00 0.00 C ATOM 261 C LYS E 8 -0.290 -1.471 5.113 1.00 0.00 C ATOM 262 O LYS E 8 0.852 -1.209 4.727 1.00 0.00 O ATOM 263 CB LYS E 8 -2.529 -0.844 4.233 1.00 0.00 C ATOM 264 CG LYS E 8 -3.873 -0.208 4.590 1.00 0.00 C ATOM 265 CD LYS E 8 -4.721 -1.076 5.500 1.00 0.00 C ATOM 266 CE LYS E 8 -6.169 -0.803 5.438 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.568 0.276 6.352 1.00 0.00 N ATOM 0 H LYS E 8 -1.238 1.262 3.845 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.751 -0.253 6.136 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.290 -0.606 3.197 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.623 -1.928 4.297 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.696 0.752 5.075 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.426 -0.004 3.673 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.551 -2.122 5.244 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -4.383 -0.940 6.527 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.443 -0.533 4.418 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.719 -1.710 5.687 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.593 0.434 6.276 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -6.331 0.009 7.329 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.063 1.149 6.099 1.00 0.00 H new ATOM 281 N GLU E 9 -0.586 -2.582 5.781 1.00 0.00 N ATOM 282 CA GLU E 9 0.430 -3.576 6.099 1.00 0.00 C ATOM 283 C GLU E 9 0.571 -4.575 4.953 1.00 0.00 C ATOM 284 O GLU E 9 -0.387 -5.273 4.610 1.00 0.00 O ATOM 285 CB GLU E 9 -0.001 -4.277 7.394 1.00 0.00 C ATOM 286 CG GLU E 9 -1.015 -5.267 7.475 1.00 0.00 C ATOM 287 CD GLU E 9 -2.315 -4.975 6.787 1.00 0.00 C ATOM 288 OE1 GLU E 9 -3.045 -4.041 7.069 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.579 -5.815 5.899 1.00 0.00 O ATOM 0 H GLU E 9 -1.522 -2.815 6.112 1.00 0.00 H new ATOM 0 HA GLU E 9 1.403 -3.105 6.236 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.900 -4.734 7.804 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.298 -3.485 8.081 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.616 -6.194 7.063 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -1.224 -5.451 8.529 1.00 0.00 H new ATOM 296 N GLY E 10 1.818 -4.823 4.557 1.00 0.00 N ATOM 297 CA GLY E 10 2.147 -6.004 3.767 1.00 0.00 C ATOM 298 C GLY E 10 2.922 -5.606 2.512 1.00 0.00 C ATOM 299 O GLY E 10 3.967 -6.192 2.212 1.00 0.00 O ATOM 0 H GLY E 10 2.614 -4.222 4.770 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.741 -6.695 4.365 1.00 0.00 H new ATOM 0 HA3 GLY E 10 1.233 -6.528 3.487 1.00 0.00 H new ATOM 303 N HIS E 11 2.266 -4.833 1.647 1.00 0.00 N ATOM 304 CA HIS E 11 2.646 -4.775 0.236 1.00 0.00 C ATOM 305 C HIS E 11 3.442 -3.505 -0.052 1.00 0.00 C ATOM 306 O HIS E 11 3.892 -2.825 0.876 1.00 0.00 O ATOM 307 CB HIS E 11 1.445 -4.867 -0.733 1.00 0.00 C ATOM 308 CG HIS E 11 0.505 -3.698 -0.609 1.00 0.00 C ATOM 309 ND1 HIS E 11 -0.571 -3.663 0.241 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.659 -2.425 -1.064 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.024 -2.420 0.323 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.240 -1.634 -0.386 1.00 0.00 N ATOM 0 H HIS E 11 1.473 -4.241 1.897 1.00 0.00 H new ATOM 0 HA HIS E 11 3.264 -5.655 0.057 1.00 0.00 H new ATOM 0 HB2 HIS E 11 1.814 -4.924 -1.757 1.00 0.00 H new ATOM 0 HB3 HIS E 11 0.898 -5.790 -0.540 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -0.961 -4.467 0.733 1.00 0.00 H new ATOM 0 HD2 HIS E 11 1.358 -2.096 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -1.894 -2.103 0.880 1.00 0.00 H new ATOM 320 N ILE E 12 3.922 -3.417 -1.290 1.00 0.00 N ATOM 321 CA ILE E 12 4.900 -2.403 -1.671 1.00 0.00 C ATOM 322 C ILE E 12 4.171 -1.137 -2.128 1.00 0.00 C ATOM 323 O ILE E 12 3.298 -1.232 -3.009 1.00 0.00 O ATOM 324 CB ILE E 12 5.823 -2.975 -2.816 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.954 -1.967 -3.119 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.025 -3.362 -4.083 1.00 0.00 C ATOM 327 CD1 ILE E 12 8.385 -2.497 -2.861 1.00 0.00 C ATOM 0 H ILE E 12 3.647 -4.040 -2.050 1.00 0.00 H new ATOM 0 HA ILE E 12 5.528 -2.146 -0.818 1.00 0.00 H new ATOM 0 HB ILE E 12 6.271 -3.904 -2.464 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.878 -1.661 -4.162 1.00 0.00 H new ATOM 0 HG13 ILE E 12 6.798 -1.075 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.708 -3.750 -4.839 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.291 -4.127 -3.831 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.513 -2.482 -4.473 1.00 0.00 H new ATOM 0 HD11 ILE E 12 9.110 -1.719 -3.102 1.00 0.00 H new ATOM 0 HD12 ILE E 12 8.486 -2.775 -1.812 1.00 0.00 H new ATOM 0 HD13 ILE E 12 8.568 -3.370 -3.487 1.00 0.00 H new ATOM 339 N ALA E 13 4.867 -0.025 -1.964 1.00 0.00 N ATOM 340 CA ALA E 13 4.591 1.203 -2.708 1.00 0.00 C ATOM 341 C ALA E 13 4.487 0.989 -4.204 1.00 0.00 C ATOM 342 O ALA E 13 3.575 1.500 -4.862 1.00 0.00 O ATOM 343 CB ALA E 13 5.755 2.145 -2.382 1.00 0.00 C ATOM 0 H ALA E 13 5.644 0.057 -1.309 1.00 0.00 H new ATOM 0 HA ALA E 13 3.622 1.607 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.616 3.090 -2.907 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.786 2.327 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.692 1.688 -2.699 1.00 0.00 H new ATOM 349 N ARG E 14 5.452 0.259 -4.764 1.00 0.00 N ATOM 350 CA ARG E 14 5.632 0.233 -6.215 1.00 0.00 C ATOM 351 C ARG E 14 4.386 -0.291 -6.910 1.00 0.00 C ATOM 352 O ARG E 14 4.230 -0.172 -8.125 1.00 0.00 O ATOM 353 CB ARG E 14 6.848 -0.617 -6.610 1.00 0.00 C ATOM 354 CG ARG E 14 7.646 -0.070 -7.785 1.00 0.00 C ATOM 355 CD ARG E 14 7.566 -0.970 -8.972 1.00 0.00 C ATOM 356 NE ARG E 14 6.266 -0.904 -9.623 1.00 0.00 N ATOM 357 CZ ARG E 14 5.887 0.112 -10.400 1.00 0.00 C ATOM 358 NH1 ARG E 14 6.602 1.232 -10.477 1.00 0.00 N ATOM 359 NH2 ARG E 14 4.736 0.028 -11.067 1.00 0.00 N ATOM 0 H ARG E 14 6.114 -0.316 -4.242 1.00 0.00 H new ATOM 0 HA ARG E 14 5.808 1.259 -6.539 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.509 -0.705 -5.748 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.508 -1.623 -6.855 1.00 0.00 H new ATOM 0 HG2 ARG E 14 7.271 0.918 -8.051 1.00 0.00 H new ATOM 0 HG3 ARG E 14 8.688 0.053 -7.491 1.00 0.00 H new ATOM 0 HD2 ARG E 14 8.343 -0.697 -9.686 1.00 0.00 H new ATOM 0 HD3 ARG E 14 7.764 -1.996 -8.662 1.00 0.00 H new ATOM 0 HE ARG E 14 5.612 -1.673 -9.478 1.00 0.00 H new ATOM 0 HH11 ARG E 14 7.461 1.327 -9.935 1.00 0.00 H new ATOM 0 HH12 ARG E 14 6.291 1.995 -11.078 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.156 -0.806 -10.980 1.00 0.00 H new ATOM 0 HH22 ARG E 14 4.435 0.798 -11.664 1.00 0.00 H new ATOM 373 N ASN E 15 3.444 -0.781 -6.103 1.00 0.00 N ATOM 374 CA ASN E 15 2.360 -1.614 -6.676 1.00 0.00 C ATOM 375 C ASN E 15 1.019 -1.146 -6.158 1.00 0.00 C ATOM 376 O ASN E 15 0.028 -1.888 -6.183 1.00 0.00 O ATOM 377 CB ASN E 15 2.730 -3.075 -6.540 1.00 0.00 C ATOM 378 CG ASN E 15 1.847 -3.961 -5.702 1.00 0.00 C ATOM 379 OD1 ASN E 15 1.217 -4.905 -6.212 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.772 -3.675 -4.400 1.00 0.00 N ATOM 0 H ASN E 15 3.398 -0.632 -5.095 1.00 0.00 H new ATOM 0 HA ASN E 15 2.243 -1.490 -7.753 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.773 -3.501 -7.542 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.738 -3.126 -6.128 1.00 0.00 H new ATOM 0 HD21 ASN E 15 1.183 -4.239 -3.787 1.00 0.00 H new ATOM 0 HD22 ASN E 15 2.304 -2.893 -4.018 1.00 0.00 H new ATOM 387 N CYS E 16 1.003 0.025 -5.534 1.00 0.00 N ATOM 388 CA CYS E 16 -0.077 0.389 -4.608 1.00 0.00 C ATOM 389 C CYS E 16 -1.255 0.953 -5.391 1.00 0.00 C ATOM 390 O CYS E 16 -1.090 1.476 -6.494 1.00 0.00 O ATOM 391 CB CYS E 16 0.455 1.380 -3.573 1.00 0.00 C ATOM 392 SG CYS E 16 -0.653 1.707 -2.191 1.00 0.00 S ATOM 0 H CYS E 16 1.720 0.741 -5.648 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.431 -0.492 -4.073 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.399 1.001 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.674 2.323 -4.074 1.00 0.00 H new ATOM 397 N ARG E 17 -2.404 1.028 -4.724 1.00 0.00 N ATOM 398 CA ARG E 17 -3.540 1.780 -5.243 1.00 0.00 C ATOM 399 C ARG E 17 -3.910 2.908 -4.288 1.00 0.00 C ATOM 400 O ARG E 17 -4.419 3.950 -4.704 1.00 0.00 O ATOM 401 CB ARG E 17 -4.758 0.877 -5.478 1.00 0.00 C ATOM 402 CG ARG E 17 -5.922 1.555 -6.186 1.00 0.00 C ATOM 403 CD ARG E 17 -7.160 1.532 -5.353 1.00 0.00 C ATOM 404 NE ARG E 17 -8.361 1.366 -6.160 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.591 1.603 -5.700 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.791 2.197 -4.527 1.00 0.00 N ATOM 407 NH2 ARG E 17 -10.642 1.285 -6.455 1.00 0.00 N ATOM 0 H ARG E 17 -2.572 0.577 -3.824 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.242 2.201 -6.203 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.446 0.014 -6.065 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.105 0.500 -4.516 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.657 2.587 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -6.112 1.055 -7.136 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.095 0.719 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.231 2.459 -4.785 1.00 0.00 H new ATOM 0 HE ARG E 17 -8.257 1.053 -7.125 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.994 2.482 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.741 2.367 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -10.501 0.865 -7.374 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -11.587 1.461 -6.114 1.00 0.00 H new ATOM 421 N ALA E 18 -3.847 2.603 -2.994 1.00 0.00 N ATOM 422 CA ALA E 18 -4.372 3.498 -1.971 1.00 0.00 C ATOM 423 C ALA E 18 -5.874 3.699 -2.162 1.00 0.00 C ATOM 424 O ALA E 18 -6.427 4.689 -1.664 1.00 0.00 O ATOM 425 CB ALA E 18 -3.632 4.831 -2.003 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.556 2.783 -2.644 1.00 0.00 O ATOM 0 H ALA E 18 -3.437 1.742 -2.631 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.213 3.046 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.035 5.489 -1.233 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -2.571 4.663 -1.818 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -3.760 5.295 -2.981 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.050 0.377 -0.411 1.00 0.00 ZN