USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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+ -161:sc= 0.133 (180deg=-0.516) USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 5 ASN : amide:sc= -4.17 K(o=-4.2,f=-2) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.507 6.152 -7.329 1.00 0.00 O ATOM 2 P DA D 1 2.545 6.400 -8.360 1.00 0.00 P ATOM 3 OP1 DA D 1 1.929 7.232 -9.425 1.00 0.00 O ATOM 4 OP2 DA D 1 3.132 5.082 -8.720 1.00 0.00 O ATOM 5 O5' DA D 1 3.708 7.272 -7.678 1.00 0.00 O ATOM 6 C5' DA D 1 4.517 8.128 -8.497 1.00 0.00 C ATOM 7 C4' DA D 1 5.944 8.154 -8.011 1.00 0.00 C ATOM 8 O4' DA D 1 6.055 8.923 -6.785 1.00 0.00 O ATOM 9 C3' DA D 1 6.564 6.795 -7.662 1.00 0.00 C ATOM 10 O3' DA D 1 7.133 6.224 -8.845 1.00 0.00 O ATOM 11 C2' DA D 1 7.676 7.208 -6.704 1.00 0.00 C ATOM 12 C1' DA D 1 6.990 8.315 -5.931 1.00 0.00 C ATOM 13 N9 DA D 1 6.299 7.850 -4.691 1.00 0.00 N ATOM 14 C8 DA D 1 4.988 7.502 -4.536 1.00 0.00 C ATOM 15 N7 DA D 1 4.675 7.178 -3.320 1.00 0.00 N ATOM 16 C5 DA D 1 5.848 7.384 -2.606 1.00 0.00 C ATOM 17 C6 DA D 1 6.172 7.219 -1.250 1.00 0.00 C ATOM 18 N6 DA D 1 5.306 6.772 -0.330 1.00 0.00 N ATOM 19 N1 DA D 1 7.431 7.513 -0.876 1.00 0.00 N ATOM 20 C2 DA D 1 8.294 7.941 -1.794 1.00 0.00 C ATOM 21 N3 DA D 1 8.105 8.134 -3.083 1.00 0.00 N ATOM 22 C4 DA D 1 6.838 7.832 -3.433 1.00 0.00 C ATOM 0 H5' DA D 1 4.108 9.138 -8.488 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.488 7.782 -9.530 1.00 0.00 H new ATOM 0 H4' DA D 1 6.474 8.579 -8.864 1.00 0.00 H new ATOM 0 H3' DA D 1 5.867 6.064 -7.252 1.00 0.00 H new ATOM 0 H2' DA D 1 7.991 6.388 -6.059 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.564 7.560 -7.229 1.00 0.00 H new ATOM 0 H1' DA D 1 7.761 9.011 -5.602 1.00 0.00 H new ATOM 0 H8 DA D 1 4.278 7.497 -5.350 1.00 0.00 H new ATOM 0 H61 DA D 1 5.600 6.673 0.642 1.00 0.00 H new ATOM 0 H62 DA D 1 4.353 6.531 -0.602 1.00 0.00 H new ATOM 0 H2 DA D 1 9.287 8.161 -1.432 1.00 0.00 H new ATOM 34 P DC D 2 8.002 4.934 -8.403 1.00 0.00 P ATOM 35 OP1 DC D 2 8.909 4.576 -9.520 1.00 0.00 O ATOM 36 OP2 DC D 2 7.046 3.905 -7.894 1.00 0.00 O ATOM 37 O5' DC D 2 8.921 5.370 -7.157 1.00 0.00 O ATOM 38 C5' DC D 2 10.168 6.033 -7.396 1.00 0.00 C ATOM 39 C4' DC D 2 11.183 5.624 -6.350 1.00 0.00 C ATOM 40 O4' DC D 2 10.887 6.273 -5.089 1.00 0.00 O ATOM 41 C3' DC D 2 11.213 4.129 -6.008 1.00 0.00 C ATOM 42 O3' DC D 2 12.119 3.467 -6.902 1.00 0.00 O ATOM 43 C2' DC D 2 11.792 4.148 -4.598 1.00 0.00 C ATOM 44 C1' DC D 2 11.105 5.373 -4.034 1.00 0.00 C ATOM 45 N1 DC D 2 9.815 5.082 -3.341 1.00 0.00 N ATOM 46 C2 DC D 2 9.855 4.901 -1.958 1.00 0.00 C ATOM 47 O2 DC D 2 10.955 4.881 -1.392 1.00 0.00 O ATOM 48 N3 DC D 2 8.691 4.663 -1.302 1.00 0.00 N ATOM 49 C4 DC D 2 7.522 4.682 -1.956 1.00 0.00 C ATOM 50 N4 DC D 2 6.416 4.442 -1.268 1.00 0.00 N ATOM 51 C5 DC D 2 7.459 4.904 -3.367 1.00 0.00 C ATOM 52 C6 DC D 2 8.640 5.051 -4.022 1.00 0.00 C ATOM 0 H5' DC D 2 10.025 7.113 -7.372 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.538 5.782 -8.390 1.00 0.00 H new ATOM 0 H4' DC D 2 12.135 5.909 -6.798 1.00 0.00 H new ATOM 0 H3' DC D 2 10.252 3.620 -6.084 1.00 0.00 H new ATOM 0 H2' DC D 2 11.552 3.244 -4.039 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.878 4.244 -4.597 1.00 0.00 H new ATOM 0 H1' DC D 2 11.759 5.793 -3.270 1.00 0.00 H new ATOM 0 H41 DC D 2 5.511 4.450 -1.738 1.00 0.00 H new ATOM 0 H42 DC D 2 6.469 4.250 -0.268 1.00 0.00 H new ATOM 0 H5 DC D 2 6.515 4.953 -3.889 1.00 0.00 H new ATOM 0 H6 DC D 2 8.645 5.144 -5.098 1.00 0.00 H new ATOM 64 P DG D 3 12.289 1.942 -6.387 1.00 0.00 P ATOM 65 OP1 DG D 3 13.489 1.358 -7.035 1.00 0.00 O ATOM 66 OP2 DG D 3 10.973 1.258 -6.561 1.00 0.00 O ATOM 67 O5' DG D 3 12.577 1.998 -4.805 1.00 0.00 O ATOM 68 C5' DG D 3 13.903 2.311 -4.348 1.00 0.00 C ATOM 69 C4' DG D 3 14.177 1.576 -3.055 1.00 0.00 C ATOM 70 O4' DG D 3 13.489 2.226 -1.959 1.00 0.00 O ATOM 71 C3' DG D 3 13.664 0.127 -3.015 1.00 0.00 C ATOM 72 O3' DG D 3 14.679 -0.739 -3.530 1.00 0.00 O ATOM 73 C2' DG D 3 13.494 -0.092 -1.517 1.00 0.00 C ATOM 74 C1' DG D 3 12.953 1.257 -1.098 1.00 0.00 C ATOM 75 N9 DG D 3 11.461 1.346 -1.104 1.00 0.00 N ATOM 76 C8 DG D 3 10.612 1.678 -2.136 1.00 0.00 C ATOM 77 N7 DG D 3 9.352 1.761 -1.776 1.00 0.00 N ATOM 78 C5 DG D 3 9.359 1.359 -0.439 1.00 0.00 C ATOM 79 C6 DG D 3 8.280 1.154 0.458 1.00 0.00 C ATOM 80 O6 DG D 3 7.077 1.309 0.264 1.00 0.00 O ATOM 81 N1 DG D 3 8.731 0.702 1.706 1.00 0.00 N ATOM 82 C2 DG D 3 10.055 0.489 2.044 1.00 0.00 C ATOM 83 N2 DG D 3 10.277 0.054 3.284 1.00 0.00 N ATOM 84 N3 DG D 3 11.065 0.692 1.203 1.00 0.00 N ATOM 85 C4 DG D 3 10.645 1.124 -0.016 1.00 0.00 C ATOM 0 H5' DG D 3 14.003 3.386 -4.196 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.636 2.027 -5.103 1.00 0.00 H new ATOM 0 H4' DG D 3 15.264 1.584 -2.976 1.00 0.00 H new ATOM 0 H3' DG D 3 12.760 -0.060 -3.594 1.00 0.00 H new ATOM 0 H2' DG D 3 12.802 -0.904 -1.293 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.436 -0.332 -1.024 1.00 0.00 H new ATOM 0 H1' DG D 3 13.252 1.421 -0.063 1.00 0.00 H new ATOM 0 H8 DG D 3 10.951 1.854 -3.146 1.00 0.00 H new ATOM 0 H1 DG D 3 8.028 0.516 2.421 1.00 0.00 H new ATOM 0 H21 DG D 3 11.231 -0.124 3.599 1.00 0.00 H new ATOM 0 H22 DG D 3 9.493 -0.101 3.918 1.00 0.00 H new ATOM 97 P DC D 4 14.204 -2.265 -3.274 1.00 0.00 P ATOM 98 OP1 DC D 4 15.380 -3.155 -3.429 1.00 0.00 O ATOM 99 OP2 DC D 4 13.002 -2.511 -4.124 1.00 0.00 O ATOM 100 O5' DC D 4 13.720 -2.368 -1.742 1.00 0.00 O ATOM 101 C5' DC D 4 14.706 -2.492 -0.707 1.00 0.00 C ATOM 102 C4' DC D 4 14.148 -3.334 0.423 1.00 0.00 C ATOM 103 O4' DC D 4 13.214 -2.540 1.203 1.00 0.00 O ATOM 104 C3' DC D 4 13.327 -4.558 -0.015 1.00 0.00 C ATOM 105 O3' DC D 4 14.206 -5.676 -0.166 1.00 0.00 O ATOM 106 C2' DC D 4 12.421 -4.763 1.193 1.00 0.00 C ATOM 107 C1' DC D 4 12.109 -3.328 1.556 1.00 0.00 C ATOM 108 N1 DC D 4 10.871 -2.793 0.919 1.00 0.00 N ATOM 109 C2 DC D 4 9.684 -2.883 1.646 1.00 0.00 C ATOM 110 O2 DC D 4 9.692 -3.482 2.728 1.00 0.00 O ATOM 111 N3 DC D 4 8.547 -2.384 1.099 1.00 0.00 N ATOM 112 C4 DC D 4 8.579 -1.753 -0.081 1.00 0.00 C ATOM 113 N4 DC D 4 7.444 -1.276 -0.570 1.00 0.00 N ATOM 114 C5 DC D 4 9.795 -1.619 -0.827 1.00 0.00 C ATOM 115 C6 DC D 4 10.903 -2.209 -0.307 1.00 0.00 C ATOM 0 H5' DC D 4 14.986 -1.506 -0.336 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.611 -2.952 -1.105 1.00 0.00 H new ATOM 0 H4' DC D 4 15.033 -3.669 0.963 1.00 0.00 H new ATOM 0 H3' DC D 4 12.790 -4.442 -0.957 1.00 0.00 H new ATOM 0 H2' DC D 4 11.524 -5.332 0.946 1.00 0.00 H new ATOM 0 H2'' DC D 4 12.923 -5.295 2.001 1.00 0.00 H new ATOM 0 H1' DC D 4 11.917 -3.295 2.629 1.00 0.00 H new ATOM 0 H41 DC D 4 7.439 -0.791 -1.467 1.00 0.00 H new ATOM 0 H42 DC D 4 6.575 -1.394 -0.049 1.00 0.00 H new ATOM 0 H5 DC D 4 9.829 -1.074 -1.759 1.00 0.00 H new ATOM 0 H6 DC D 4 11.821 -2.214 -0.876 1.00 0.00 H new ATOM 127 P DC D 5 13.314 -6.992 -0.447 1.00 0.00 P ATOM 128 OP1 DC D 5 14.169 -8.189 -0.244 1.00 0.00 O ATOM 129 OP2 DC D 5 12.645 -6.811 -1.768 1.00 0.00 O ATOM 130 O5' DC D 5 12.146 -7.050 0.661 1.00 0.00 O ATOM 131 C5' DC D 5 12.449 -7.554 1.966 1.00 0.00 C ATOM 132 C4' DC D 5 11.225 -8.204 2.576 1.00 0.00 C ATOM 133 O4' DC D 5 10.313 -7.170 3.036 1.00 0.00 O ATOM 134 C3' DC D 5 10.382 -9.077 1.643 1.00 0.00 C ATOM 135 O3' DC D 5 10.849 -10.428 1.706 1.00 0.00 O ATOM 136 C2' DC D 5 9.004 -8.990 2.301 1.00 0.00 C ATOM 137 C1' DC D 5 8.996 -7.545 2.748 1.00 0.00 C ATOM 138 N1 DC D 5 8.395 -6.605 1.757 1.00 0.00 N ATOM 139 C2 DC D 5 7.013 -6.413 1.812 1.00 0.00 C ATOM 140 O2 DC D 5 6.357 -7.028 2.660 1.00 0.00 O ATOM 141 N3 DC D 5 6.439 -5.565 0.922 1.00 0.00 N ATOM 142 C4 DC D 5 7.185 -4.926 0.010 1.00 0.00 C ATOM 143 N4 DC D 5 6.578 -4.106 -0.835 1.00 0.00 N ATOM 144 C5 DC D 5 8.599 -5.138 -0.084 1.00 0.00 C ATOM 145 C6 DC D 5 9.139 -6.064 0.754 1.00 0.00 C ATOM 0 H5' DC D 5 12.795 -6.742 2.606 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.261 -8.279 1.904 1.00 0.00 H new ATOM 0 H4' DC D 5 11.639 -8.843 3.356 1.00 0.00 H new ATOM 0 H3' DC D 5 10.405 -8.771 0.597 1.00 0.00 H new ATOM 0 H2' DC D 5 8.197 -9.211 1.602 1.00 0.00 H new ATOM 0 H2'' DC D 5 8.900 -9.682 3.137 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.309 -10.989 1.111 1.00 0.00 H new ATOM 0 H1' DC D 5 8.360 -7.478 3.630 1.00 0.00 H new ATOM 0 H41 DC D 5 7.121 -3.606 -1.540 1.00 0.00 H new ATOM 0 H42 DC D 5 5.568 -3.974 -0.781 1.00 0.00 H new ATOM 0 H5 DC D 5 9.208 -4.589 -0.787 1.00 0.00 H new ATOM 0 H6 DC D 5 10.166 -6.372 0.622 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 6.339 -6.650 5.791 1.00 0.00 N ATOM 159 CA VAL E 1 6.468 -5.183 5.763 1.00 0.00 C ATOM 160 C VAL E 1 5.192 -4.562 5.218 1.00 0.00 C ATOM 161 O VAL E 1 4.305 -5.250 4.717 1.00 0.00 O ATOM 162 CB VAL E 1 7.737 -4.786 4.986 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.907 -3.276 4.918 1.00 0.00 C ATOM 164 CG2 VAL E 1 8.994 -5.448 5.537 1.00 0.00 C ATOM 0 H1 VAL E 1 7.047 -7.048 6.441 1.00 0.00 H new ATOM 0 H2 VAL E 1 5.386 -6.909 6.117 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.493 -7.030 4.835 1.00 0.00 H new ATOM 0 HA VAL E 1 6.591 -4.789 6.772 1.00 0.00 H new ATOM 0 HB VAL E 1 7.598 -5.157 3.971 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.813 -3.037 4.362 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.046 -2.835 4.416 1.00 0.00 H new ATOM 0 HG13 VAL E 1 7.984 -2.873 5.928 1.00 0.00 H new ATOM 0 HG21 VAL E 1 9.858 -5.133 4.952 1.00 0.00 H new ATOM 0 HG22 VAL E 1 9.134 -5.154 6.577 1.00 0.00 H new ATOM 0 HG23 VAL E 1 8.891 -6.531 5.477 1.00 0.00 H new ATOM 176 N LYS E 2 5.106 -3.237 5.333 1.00 0.00 N ATOM 177 CA LYS E 2 3.881 -2.528 4.983 1.00 0.00 C ATOM 178 C LYS E 2 4.110 -1.622 3.779 1.00 0.00 C ATOM 179 O LYS E 2 5.147 -0.966 3.667 1.00 0.00 O ATOM 180 CB LYS E 2 3.343 -1.701 6.147 1.00 0.00 C ATOM 181 CG LYS E 2 4.255 -0.551 6.578 1.00 0.00 C ATOM 182 CD LYS E 2 3.491 0.704 6.955 1.00 0.00 C ATOM 183 CE LYS E 2 3.852 1.276 8.265 1.00 0.00 C ATOM 184 NZ LYS E 2 3.082 2.490 8.569 1.00 0.00 N ATOM 0 H LYS E 2 5.864 -2.640 5.663 1.00 0.00 H new ATOM 0 HA LYS E 2 3.138 -3.286 4.735 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.371 -1.293 5.869 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.180 -2.359 7.000 1.00 0.00 H new ATOM 0 HG2 LYS E 2 4.857 -0.872 7.428 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.946 -0.319 5.767 1.00 0.00 H new ATOM 0 HD2 LYS E 2 3.657 1.459 6.186 1.00 0.00 H new ATOM 0 HD3 LYS E 2 2.425 0.478 6.954 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.680 0.533 9.044 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.917 1.510 8.277 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.368 2.859 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.265 3.209 7.840 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.067 2.263 8.584 1.00 0.00 H new ATOM 198 N CYS E 3 3.052 -1.435 3.001 1.00 0.00 N ATOM 199 CA CYS E 3 3.027 -0.392 1.975 1.00 0.00 C ATOM 200 C CYS E 3 3.177 0.982 2.630 1.00 0.00 C ATOM 201 O CYS E 3 2.277 1.418 3.359 1.00 0.00 O ATOM 202 CB CYS E 3 1.742 -0.494 1.160 1.00 0.00 C ATOM 203 SG CYS E 3 1.666 0.543 -0.317 1.00 0.00 S ATOM 0 H CYS E 3 2.198 -1.990 3.058 1.00 0.00 H new ATOM 0 HA CYS E 3 3.864 -0.529 1.290 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.606 -1.533 0.859 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.903 -0.236 1.806 1.00 0.00 H new ATOM 208 N PHE E 4 4.012 1.809 1.986 1.00 0.00 N ATOM 209 CA PHE E 4 4.197 3.181 2.425 1.00 0.00 C ATOM 210 C PHE E 4 3.679 4.177 1.401 1.00 0.00 C ATOM 211 O PHE E 4 3.613 5.380 1.664 1.00 0.00 O ATOM 212 CB PHE E 4 5.675 3.527 2.761 1.00 0.00 C ATOM 213 CG PHE E 4 5.817 4.144 4.124 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.262 5.377 4.466 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.494 3.402 5.094 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.378 5.872 5.769 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.610 3.867 6.394 1.00 0.00 C ATOM 218 CZ PHE E 4 6.031 5.091 6.739 1.00 0.00 C ATOM 0 H PHE E 4 4.561 1.546 1.168 1.00 0.00 H new ATOM 0 HA PHE E 4 3.615 3.261 3.343 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.279 2.621 2.709 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.065 4.214 2.010 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.738 5.954 3.718 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.933 2.452 4.827 1.00 0.00 H new ATOM 0 HE1 PHE E 4 4.972 6.839 6.026 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.143 3.289 7.134 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.085 5.440 7.760 1.00 0.00 H new ATOM 228 N ASN E 5 3.222 3.665 0.264 1.00 0.00 N ATOM 229 CA ASN E 5 2.432 4.470 -0.667 1.00 0.00 C ATOM 230 C ASN E 5 1.135 4.916 -0.008 1.00 0.00 C ATOM 231 O ASN E 5 0.841 6.107 0.081 1.00 0.00 O ATOM 232 CB ASN E 5 2.242 3.743 -1.998 1.00 0.00 C ATOM 233 CG ASN E 5 1.545 4.589 -3.047 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.161 4.998 -4.043 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.314 5.004 -2.737 1.00 0.00 N ATOM 0 H ASN E 5 3.382 2.703 -0.036 1.00 0.00 H new ATOM 0 HA ASN E 5 2.975 5.382 -0.914 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.216 3.434 -2.378 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.663 2.835 -1.829 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.159 5.686 -3.330 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.153 4.639 -1.907 1.00 0.00 H new ATOM 242 N CYS E 6 0.436 3.951 0.587 1.00 0.00 N ATOM 243 CA CYS E 6 -0.808 4.237 1.282 1.00 0.00 C ATOM 244 C CYS E 6 -0.610 4.169 2.793 1.00 0.00 C ATOM 245 O CYS E 6 -1.225 4.923 3.547 1.00 0.00 O ATOM 246 CB CYS E 6 -1.943 3.338 0.809 1.00 0.00 C ATOM 247 SG CYS E 6 -1.645 1.564 0.971 1.00 0.00 S ATOM 0 H CYS E 6 0.712 2.969 0.599 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.103 5.257 1.035 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.842 3.591 1.371 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.148 3.561 -0.238 1.00 0.00 H new ATOM 252 N GLY E 7 0.020 3.076 3.227 1.00 0.00 N ATOM 253 CA GLY E 7 0.196 2.816 4.648 1.00 0.00 C ATOM 254 C GLY E 7 -0.593 1.580 5.066 1.00 0.00 C ATOM 255 O GLY E 7 -0.814 1.339 6.252 1.00 0.00 O ATOM 0 H GLY E 7 0.414 2.362 2.614 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.254 2.672 4.869 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.136 3.679 5.226 1.00 0.00 H new ATOM 259 N LYS E 8 -0.785 0.681 4.102 1.00 0.00 N ATOM 260 CA LYS E 8 -1.492 -0.565 4.358 1.00 0.00 C ATOM 261 C LYS E 8 -0.563 -1.758 4.145 1.00 0.00 C ATOM 262 O LYS E 8 0.448 -1.651 3.450 1.00 0.00 O ATOM 263 CB LYS E 8 -2.718 -0.721 3.457 1.00 0.00 C ATOM 264 CG LYS E 8 -3.799 0.334 3.691 1.00 0.00 C ATOM 265 CD LYS E 8 -5.207 -0.213 3.562 1.00 0.00 C ATOM 266 CE LYS E 8 -6.181 0.359 4.509 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.559 -0.042 4.193 1.00 0.00 N ATOM 0 H LYS E 8 -0.461 0.795 3.142 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.827 -0.534 5.395 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.399 -0.675 2.416 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.149 -1.710 3.615 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.672 0.760 4.686 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.665 1.146 2.977 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.560 -0.033 2.547 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.176 -1.294 3.702 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.933 0.038 5.521 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.107 1.446 4.492 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.211 0.382 4.883 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.805 0.286 3.237 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.637 -1.078 4.234 1.00 0.00 H new ATOM 281 N GLU E 9 -0.791 -2.808 4.929 1.00 0.00 N ATOM 282 CA GLU E 9 0.194 -3.872 5.084 1.00 0.00 C ATOM 283 C GLU E 9 0.222 -4.755 3.838 1.00 0.00 C ATOM 284 O GLU E 9 -0.829 -5.169 3.342 1.00 0.00 O ATOM 285 CB GLU E 9 -0.199 -4.682 6.327 1.00 0.00 C ATOM 286 CG GLU E 9 0.184 -6.026 6.568 1.00 0.00 C ATOM 287 CD GLU E 9 0.537 -6.396 7.978 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.456 -6.364 8.736 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.636 -6.793 8.326 1.00 0.00 O ATOM 0 H GLU E 9 -1.648 -2.944 5.466 1.00 0.00 H new ATOM 0 HA GLU E 9 1.195 -3.459 5.207 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.156 -4.110 7.184 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.288 -4.668 6.363 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.631 -6.673 6.243 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.042 -6.251 5.935 1.00 0.00 H new ATOM 296 N GLY E 10 1.413 -5.255 3.514 1.00 0.00 N ATOM 297 CA GLY E 10 1.541 -6.420 2.643 1.00 0.00 C ATOM 298 C GLY E 10 1.144 -6.063 1.211 1.00 0.00 C ATOM 299 O GLY E 10 0.620 -6.910 0.481 1.00 0.00 O ATOM 0 H GLY E 10 2.300 -4.872 3.841 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.568 -6.785 2.662 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.909 -7.228 3.011 1.00 0.00 H new ATOM 303 N HIS E 11 1.646 -4.925 0.736 1.00 0.00 N ATOM 304 CA HIS E 11 1.804 -4.706 -0.706 1.00 0.00 C ATOM 305 C HIS E 11 2.704 -3.502 -0.955 1.00 0.00 C ATOM 306 O HIS E 11 3.164 -2.854 -0.011 1.00 0.00 O ATOM 307 CB HIS E 11 0.473 -4.553 -1.466 1.00 0.00 C ATOM 308 CG HIS E 11 -0.271 -3.294 -1.153 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.314 -3.202 -0.267 1.00 0.00 N ATOM 310 CD2 HIS E 11 -0.054 -2.028 -1.602 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.636 -1.926 -0.104 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.889 -1.193 -0.902 1.00 0.00 N ATOM 0 H HIS E 11 1.949 -4.145 1.320 1.00 0.00 H new ATOM 0 HA HIS E 11 2.269 -5.608 -1.103 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.673 -4.587 -2.537 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.165 -5.406 -1.234 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.770 -3.990 0.193 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.647 -1.734 -2.369 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.388 -1.550 0.573 1.00 0.00 H new ATOM 320 N ILE E 12 3.113 -3.333 -2.210 1.00 0.00 N ATOM 321 CA ILE E 12 4.249 -2.471 -2.529 1.00 0.00 C ATOM 322 C ILE E 12 3.767 -1.141 -3.087 1.00 0.00 C ATOM 323 O ILE E 12 2.777 -1.054 -3.812 1.00 0.00 O ATOM 324 CB ILE E 12 5.224 -3.212 -3.521 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.580 -2.467 -3.558 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.612 -3.403 -4.925 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.615 -1.220 -4.473 1.00 0.00 C ATOM 0 H ILE E 12 2.678 -3.778 -3.018 1.00 0.00 H new ATOM 0 HA ILE E 12 4.806 -2.254 -1.618 1.00 0.00 H new ATOM 0 HB ILE E 12 5.394 -4.223 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.838 -2.162 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.351 -3.163 -3.888 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.327 -3.918 -5.566 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.701 -3.996 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.376 -2.429 -5.354 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.605 -0.767 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.393 -1.515 -5.499 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.872 -0.499 -4.134 1.00 0.00 H new ATOM 339 N ALA E 13 4.524 -0.101 -2.795 1.00 0.00 N ATOM 340 CA ALA E 13 4.098 1.275 -3.052 1.00 0.00 C ATOM 341 C ALA E 13 3.818 1.491 -4.524 1.00 0.00 C ATOM 342 O ALA E 13 2.716 1.870 -4.924 1.00 0.00 O ATOM 343 CB ALA E 13 5.246 2.178 -2.567 1.00 0.00 C ATOM 0 H ALA E 13 5.450 -0.178 -2.374 1.00 0.00 H new ATOM 0 HA ALA E 13 3.170 1.505 -2.528 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.983 3.222 -2.734 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.415 2.012 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.155 1.940 -3.120 1.00 0.00 H new ATOM 349 N ARG E 14 4.800 1.137 -5.357 1.00 0.00 N ATOM 350 CA ARG E 14 4.731 1.470 -6.780 1.00 0.00 C ATOM 351 C ARG E 14 3.526 0.798 -7.424 1.00 0.00 C ATOM 352 O ARG E 14 3.000 1.255 -8.437 1.00 0.00 O ATOM 353 CB ARG E 14 6.015 1.068 -7.514 1.00 0.00 C ATOM 354 CG ARG E 14 6.011 1.336 -9.011 1.00 0.00 C ATOM 355 CD ARG E 14 6.515 0.162 -9.782 1.00 0.00 C ATOM 356 NE ARG E 14 7.430 0.554 -10.843 1.00 0.00 N ATOM 357 CZ ARG E 14 7.923 -0.303 -11.739 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.467 -1.547 -11.835 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.870 0.110 -12.583 1.00 0.00 N ATOM 0 H ARG E 14 5.638 0.628 -5.076 1.00 0.00 H new ATOM 0 HA ARG E 14 4.622 2.551 -6.862 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.853 1.602 -7.067 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.191 0.005 -7.351 1.00 0.00 H new ATOM 0 HG2 ARG E 14 4.999 1.577 -9.335 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.630 2.207 -9.227 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.020 -0.526 -9.104 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.671 -0.377 -10.213 1.00 0.00 H new ATOM 0 HE ARG E 14 7.709 1.533 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.723 -1.867 -11.215 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.861 -2.183 -12.529 1.00 0.00 H new ATOM 0 HH21 ARG E 14 9.209 1.071 -12.539 1.00 0.00 H new ATOM 0 HH22 ARG E 14 9.255 -0.535 -13.273 1.00 0.00 H new ATOM 373 N ASN E 15 2.998 -0.197 -6.722 1.00 0.00 N ATOM 374 CA ASN E 15 1.889 -0.995 -7.257 1.00 0.00 C ATOM 375 C ASN E 15 0.579 -0.558 -6.634 1.00 0.00 C ATOM 376 O ASN E 15 -0.445 -1.241 -6.734 1.00 0.00 O ATOM 377 CB ASN E 15 2.247 -2.465 -7.253 1.00 0.00 C ATOM 378 CG ASN E 15 1.285 -3.439 -6.624 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.683 -4.281 -7.314 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.092 -3.326 -5.308 1.00 0.00 N ATOM 0 H ASN E 15 3.311 -0.473 -5.791 1.00 0.00 H new ATOM 0 HA ASN E 15 1.715 -0.805 -8.316 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.399 -2.772 -8.288 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.205 -2.571 -6.745 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.432 -3.943 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.605 -2.623 -4.776 1.00 0.00 H new ATOM 387 N CYS E 16 0.584 0.619 -6.018 1.00 0.00 N ATOM 388 CA CYS E 16 -0.483 0.980 -5.075 1.00 0.00 C ATOM 389 C CYS E 16 -1.655 1.592 -5.835 1.00 0.00 C ATOM 390 O CYS E 16 -1.463 2.401 -6.744 1.00 0.00 O ATOM 391 CB CYS E 16 0.070 1.919 -4.008 1.00 0.00 C ATOM 392 SG CYS E 16 -1.032 2.257 -2.622 1.00 0.00 S ATOM 0 H CYS E 16 1.300 1.334 -6.147 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.853 0.090 -4.566 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.995 1.493 -3.618 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.330 2.866 -4.482 1.00 0.00 H new ATOM 397 N ARG E 17 -2.853 1.395 -5.290 1.00 0.00 N ATOM 398 CA ARG E 17 -4.017 2.174 -5.700 1.00 0.00 C ATOM 399 C ARG E 17 -4.699 2.791 -4.486 1.00 0.00 C ATOM 400 O ARG E 17 -5.891 3.099 -4.509 1.00 0.00 O ATOM 401 CB ARG E 17 -5.020 1.316 -6.483 1.00 0.00 C ATOM 402 CG ARG E 17 -5.682 0.214 -5.665 1.00 0.00 C ATOM 403 CD ARG E 17 -7.160 0.198 -5.857 1.00 0.00 C ATOM 404 NE ARG E 17 -7.850 -0.439 -4.744 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.574 0.237 -3.850 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.567 1.566 -3.810 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.291 -0.436 -2.950 1.00 0.00 N ATOM 0 H ARG E 17 -3.042 0.703 -4.564 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.666 2.970 -6.357 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.795 1.966 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.507 0.863 -7.331 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.267 -0.752 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.454 0.357 -4.609 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.522 1.220 -5.970 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.399 -0.329 -6.781 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.776 -1.451 -4.643 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.999 2.093 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.130 2.058 -3.116 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.282 -1.456 -2.950 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.849 0.069 -2.261 1.00 0.00 H new ATOM 421 N ALA E 18 -3.964 2.839 -3.377 1.00 0.00 N ATOM 422 CA ALA E 18 -4.555 3.155 -2.083 1.00 0.00 C ATOM 423 C ALA E 18 -5.601 2.108 -1.707 1.00 0.00 C ATOM 424 O ALA E 18 -5.318 1.237 -0.871 1.00 0.00 O ATOM 425 CB ALA E 18 -5.161 4.554 -2.103 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.779 2.269 -2.058 1.00 0.00 O ATOM 0 H ALA E 18 -2.960 2.663 -3.351 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.772 3.138 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.598 4.775 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.383 5.284 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.935 4.604 -2.868 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.555 0.802 -0.905 1.00 0.00 ZN