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+ -119:sc= 0.13 (180deg=0.0297) USER MOD Single : E 2 LYS NZ :NH3+ -107:sc= -0.205 (180deg=-1) USER MOD Single : E 5 ASN : amide:sc= -4.75! C(o=-4.8!,f=-2.9!) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -8.15! C(o=-8.2!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 OP3 DA D 1 1.484 5.865 -7.010 1.00 0.00 O ATOM 2 P DA D 1 2.538 6.149 -8.015 1.00 0.00 P ATOM 3 OP1 DA D 1 1.922 6.967 -9.091 1.00 0.00 O ATOM 4 OP2 DA D 1 3.174 4.852 -8.365 1.00 0.00 O ATOM 5 O5' DA D 1 3.657 7.055 -7.302 1.00 0.00 O ATOM 6 C5' DA D 1 4.457 7.939 -8.097 1.00 0.00 C ATOM 7 C4' DA D 1 5.872 8.007 -7.577 1.00 0.00 C ATOM 8 O4' DA D 1 5.929 8.774 -6.346 1.00 0.00 O ATOM 9 C3' DA D 1 6.525 6.667 -7.218 1.00 0.00 C ATOM 10 O3' DA D 1 7.140 6.119 -8.390 1.00 0.00 O ATOM 11 C2' DA D 1 7.601 7.110 -6.232 1.00 0.00 C ATOM 12 C1' DA D 1 6.862 8.191 -5.472 1.00 0.00 C ATOM 13 N9 DA D 1 6.156 7.700 -4.251 1.00 0.00 N ATOM 14 C8 DA D 1 4.853 7.310 -4.128 1.00 0.00 C ATOM 15 N7 DA D 1 4.522 6.971 -2.921 1.00 0.00 N ATOM 16 C5 DA D 1 5.670 7.210 -2.179 1.00 0.00 C ATOM 17 C6 DA D 1 5.966 7.049 -0.816 1.00 0.00 C ATOM 18 N6 DA D 1 5.093 6.571 0.081 1.00 0.00 N ATOM 19 N1 DA D 1 7.206 7.381 -0.411 1.00 0.00 N ATOM 20 C2 DA D 1 8.077 7.839 -1.306 1.00 0.00 C ATOM 21 N3 DA D 1 7.913 8.032 -2.599 1.00 0.00 N ATOM 22 C4 DA D 1 6.665 7.693 -2.980 1.00 0.00 C ATOM 0 H5' DA D 1 4.016 8.936 -8.093 1.00 0.00 H new ATOM 0 H5'' DA D 1 4.463 7.597 -9.132 1.00 0.00 H new ATOM 0 H4' DA D 1 6.409 8.451 -8.415 1.00 0.00 H new ATOM 0 H3' DA D 1 5.842 5.913 -6.827 1.00 0.00 H new ATOM 0 H2' DA D 1 7.926 6.297 -5.583 1.00 0.00 H new ATOM 0 H2'' DA D 1 8.490 7.492 -6.734 1.00 0.00 H new ATOM 0 H1' DA D 1 7.604 8.909 -5.122 1.00 0.00 H new ATOM 0 H8 DA D 1 4.163 7.286 -4.958 1.00 0.00 H new ATOM 0 H61 DA D 1 5.367 6.477 1.059 1.00 0.00 H new ATOM 0 H62 DA D 1 4.155 6.301 -0.214 1.00 0.00 H new ATOM 0 H2 DA D 1 9.054 8.087 -0.919 1.00 0.00 H new ATOM 34 P DC D 2 8.038 4.854 -7.931 1.00 0.00 P ATOM 35 OP1 DC D 2 8.982 4.530 -9.028 1.00 0.00 O ATOM 36 OP2 DC D 2 7.103 3.794 -7.450 1.00 0.00 O ATOM 37 O5' DC D 2 8.913 5.314 -6.662 1.00 0.00 O ATOM 38 C5' DC D 2 10.143 6.016 -6.868 1.00 0.00 C ATOM 39 C4' DC D 2 11.146 5.634 -5.800 1.00 0.00 C ATOM 40 O4' DC D 2 10.799 6.267 -4.544 1.00 0.00 O ATOM 41 C3' DC D 2 11.214 4.139 -5.463 1.00 0.00 C ATOM 42 O3' DC D 2 12.161 3.510 -6.337 1.00 0.00 O ATOM 43 C2' DC D 2 11.759 4.170 -4.040 1.00 0.00 C ATOM 44 C1' DC D 2 11.020 5.371 -3.488 1.00 0.00 C ATOM 45 N1 DC D 2 9.724 5.037 -2.827 1.00 0.00 N ATOM 46 C2 DC D 2 9.736 4.850 -1.444 1.00 0.00 C ATOM 47 O2 DC D 2 10.822 4.862 -0.852 1.00 0.00 O ATOM 48 N3 DC D 2 8.565 4.573 -0.817 1.00 0.00 N ATOM 49 C4 DC D 2 7.412 4.559 -1.499 1.00 0.00 C ATOM 50 N4 DC D 2 6.297 4.282 -0.838 1.00 0.00 N ATOM 51 C5 DC D 2 7.375 4.785 -2.910 1.00 0.00 C ATOM 52 C6 DC D 2 8.567 4.971 -3.536 1.00 0.00 C ATOM 0 H5' DC D 2 9.966 7.091 -6.843 1.00 0.00 H new ATOM 0 H5'' DC D 2 10.544 5.782 -7.854 1.00 0.00 H new ATOM 0 H4' DC D 2 12.099 5.951 -6.224 1.00 0.00 H new ATOM 0 H3' DC D 2 10.272 3.601 -5.564 1.00 0.00 H new ATOM 0 H2' DC D 2 11.534 3.256 -3.490 1.00 0.00 H new ATOM 0 H2'' DC D 2 12.841 4.300 -4.013 1.00 0.00 H new ATOM 0 H1' DC D 2 11.642 5.808 -2.707 1.00 0.00 H new ATOM 0 H41 DC D 2 5.404 4.264 -1.330 1.00 0.00 H new ATOM 0 H42 DC D 2 6.332 4.087 0.163 1.00 0.00 H new ATOM 0 H5 DC D 2 6.442 4.807 -3.454 1.00 0.00 H new ATOM 0 H6 DC D 2 8.595 5.068 -4.611 1.00 0.00 H new ATOM 64 P DG D 3 12.367 1.988 -5.825 1.00 0.00 P ATOM 65 OP1 DG D 3 13.599 1.445 -6.445 1.00 0.00 O ATOM 66 OP2 DG D 3 11.077 1.265 -6.032 1.00 0.00 O ATOM 67 O5' DG D 3 12.615 2.046 -4.235 1.00 0.00 O ATOM 68 C5' DG D 3 13.919 2.398 -3.746 1.00 0.00 C ATOM 69 C4' DG D 3 14.185 1.666 -2.449 1.00 0.00 C ATOM 70 O4' DG D 3 13.451 2.290 -1.368 1.00 0.00 O ATOM 71 C3' DG D 3 13.717 0.202 -2.427 1.00 0.00 C ATOM 72 O3' DG D 3 14.770 -0.630 -2.921 1.00 0.00 O ATOM 73 C2' DG D 3 13.517 -0.029 -0.934 1.00 0.00 C ATOM 74 C1' DG D 3 12.925 1.301 -0.523 1.00 0.00 C ATOM 75 N9 DG D 3 11.432 1.343 -0.565 1.00 0.00 N ATOM 76 C8 DG D 3 10.597 1.653 -1.616 1.00 0.00 C ATOM 77 N7 DG D 3 9.327 1.695 -1.286 1.00 0.00 N ATOM 78 C5 DG D 3 9.315 1.288 0.049 1.00 0.00 C ATOM 79 C6 DG D 3 8.222 1.045 0.919 1.00 0.00 C ATOM 80 O6 DG D 3 7.019 1.164 0.697 1.00 0.00 O ATOM 81 N1 DG D 3 8.657 0.602 2.176 1.00 0.00 N ATOM 82 C2 DG D 3 9.978 0.428 2.545 1.00 0.00 C ATOM 83 N2 DG D 3 10.184 -0.005 3.789 1.00 0.00 N ATOM 84 N3 DG D 3 11.001 0.667 1.729 1.00 0.00 N ATOM 85 C4 DG D 3 10.597 1.091 0.502 1.00 0.00 C ATOM 0 H5' DG D 3 13.982 3.475 -3.588 1.00 0.00 H new ATOM 0 H5'' DG D 3 14.678 2.140 -4.484 1.00 0.00 H new ATOM 0 H4' DG D 3 15.269 1.707 -2.343 1.00 0.00 H new ATOM 0 H3' DG D 3 12.834 -0.011 -3.029 1.00 0.00 H new ATOM 0 H2' DG D 3 12.844 -0.862 -0.730 1.00 0.00 H new ATOM 0 H2'' DG D 3 14.454 -0.242 -0.419 1.00 0.00 H new ATOM 0 H1' DG D 3 13.194 1.470 0.520 1.00 0.00 H new ATOM 0 H8 DG D 3 10.954 1.844 -2.617 1.00 0.00 H new ATOM 0 H1 DG D 3 7.943 0.392 2.873 1.00 0.00 H new ATOM 0 H21 DG D 3 11.135 -0.155 4.126 1.00 0.00 H new ATOM 0 H22 DG D 3 9.391 -0.187 4.404 1.00 0.00 H new ATOM 97 P DC D 4 14.337 -2.171 -2.682 1.00 0.00 P ATOM 98 OP1 DC D 4 15.543 -3.023 -2.812 1.00 0.00 O ATOM 99 OP2 DC D 4 13.163 -2.450 -3.561 1.00 0.00 O ATOM 100 O5' DC D 4 13.819 -2.296 -1.163 1.00 0.00 O ATOM 101 C5' DC D 4 14.784 -2.393 -0.105 1.00 0.00 C ATOM 102 C4' DC D 4 14.226 -3.258 1.009 1.00 0.00 C ATOM 103 O4' DC D 4 13.249 -2.497 1.769 1.00 0.00 O ATOM 104 C3' DC D 4 13.454 -4.504 0.546 1.00 0.00 C ATOM 105 O3' DC D 4 14.371 -5.594 0.412 1.00 0.00 O ATOM 106 C2' DC D 4 12.527 -4.743 1.732 1.00 0.00 C ATOM 107 C1' DC D 4 12.161 -3.320 2.092 1.00 0.00 C ATOM 108 N1 DC D 4 10.923 -2.821 1.427 1.00 0.00 N ATOM 109 C2 DC D 4 9.722 -2.952 2.126 1.00 0.00 C ATOM 110 O2 DC D 4 9.723 -3.555 3.205 1.00 0.00 O ATOM 111 N3 DC D 4 8.584 -2.486 1.553 1.00 0.00 N ATOM 112 C4 DC D 4 8.624 -1.848 0.377 1.00 0.00 C ATOM 113 N4 DC D 4 7.487 -1.405 -0.138 1.00 0.00 N ATOM 114 C5 DC D 4 9.852 -1.674 -0.340 1.00 0.00 C ATOM 115 C6 DC D 4 10.966 -2.231 0.205 1.00 0.00 C ATOM 0 H5' DC D 4 15.023 -1.400 0.276 1.00 0.00 H new ATOM 0 H5'' DC D 4 15.712 -2.822 -0.483 1.00 0.00 H new ATOM 0 H4' DC D 4 15.108 -3.568 1.569 1.00 0.00 H new ATOM 0 H3' DC D 4 12.936 -4.399 -0.408 1.00 0.00 H new ATOM 0 H2' DC D 4 11.655 -5.339 1.462 1.00 0.00 H new ATOM 0 H2'' DC D 4 13.027 -5.261 2.550 1.00 0.00 H new ATOM 0 H1' DC D 4 11.942 -3.298 3.159 1.00 0.00 H new ATOM 0 H41 DC D 4 7.489 -0.915 -1.033 1.00 0.00 H new ATOM 0 H42 DC D 4 6.609 -1.553 0.360 1.00 0.00 H new ATOM 0 H5 DC D 4 9.891 -1.126 -1.270 1.00 0.00 H new ATOM 0 H6 DC D 4 11.897 -2.204 -0.341 1.00 0.00 H new ATOM 127 P DC D 5 13.528 -6.936 0.105 1.00 0.00 P ATOM 128 OP1 DC D 5 14.414 -8.107 0.324 1.00 0.00 O ATOM 129 OP2 DC D 5 12.885 -6.770 -1.231 1.00 0.00 O ATOM 130 O5' DC D 5 12.336 -7.036 1.184 1.00 0.00 O ATOM 131 C5' DC D 5 12.623 -7.536 2.494 1.00 0.00 C ATOM 132 C4' DC D 5 11.406 -8.226 3.073 1.00 0.00 C ATOM 133 O4' DC D 5 10.451 -7.223 3.515 1.00 0.00 O ATOM 134 C3' DC D 5 10.613 -9.121 2.116 1.00 0.00 C ATOM 135 O3' DC D 5 11.121 -10.457 2.186 1.00 0.00 O ATOM 136 C2' DC D 5 9.218 -9.079 2.741 1.00 0.00 C ATOM 137 C1' DC D 5 9.154 -7.638 3.193 1.00 0.00 C ATOM 138 N1 DC D 5 8.547 -6.712 2.192 1.00 0.00 N ATOM 139 C2 DC D 5 7.159 -6.563 2.214 1.00 0.00 C ATOM 140 O2 DC D 5 6.503 -7.202 3.044 1.00 0.00 O ATOM 141 N3 DC D 5 6.581 -5.730 1.314 1.00 0.00 N ATOM 142 C4 DC D 5 7.328 -5.064 0.423 1.00 0.00 C ATOM 143 N4 DC D 5 6.716 -4.260 -0.434 1.00 0.00 N ATOM 144 C5 DC D 5 8.749 -5.231 0.361 1.00 0.00 C ATOM 145 C6 DC D 5 9.298 -6.144 1.209 1.00 0.00 C ATOM 0 H5' DC D 5 12.928 -6.716 3.144 1.00 0.00 H new ATOM 0 H5'' DC D 5 13.458 -8.235 2.449 1.00 0.00 H new ATOM 0 H4' DC D 5 11.821 -8.855 3.861 1.00 0.00 H new ATOM 0 H3' DC D 5 10.651 -8.811 1.072 1.00 0.00 H new ATOM 0 H2' DC D 5 8.436 -9.322 2.022 1.00 0.00 H new ATOM 0 H2'' DC D 5 9.116 -9.778 3.571 1.00 0.00 H new ATOM 0 HO3' DC D 5 10.614 -11.032 1.576 1.00 0.00 H new ATOM 0 H1' DC D 5 8.495 -7.595 4.060 1.00 0.00 H new ATOM 0 H41 DC D 5 7.260 -3.741 -1.123 1.00 0.00 H new ATOM 0 H42 DC D 5 5.701 -4.161 -0.404 1.00 0.00 H new ATOM 0 H5 DC D 5 9.356 -4.660 -0.326 1.00 0.00 H new ATOM 0 H6 DC D 5 10.337 -6.419 1.101 1.00 0.00 H new TER 157 DC D 5 ATOM 158 N VAL E 1 5.709 -6.506 6.169 1.00 0.00 N ATOM 159 CA VAL E 1 5.895 -5.062 6.412 1.00 0.00 C ATOM 160 C VAL E 1 4.762 -4.284 5.763 1.00 0.00 C ATOM 161 O VAL E 1 3.891 -4.849 5.101 1.00 0.00 O ATOM 162 CB VAL E 1 7.304 -4.637 5.970 1.00 0.00 C ATOM 163 CG1 VAL E 1 7.440 -4.578 4.457 1.00 0.00 C ATOM 164 CG2 VAL E 1 7.758 -3.330 6.608 1.00 0.00 C ATOM 0 H1 VAL E 1 5.606 -7.001 7.078 1.00 0.00 H new ATOM 0 H2 VAL E 1 4.854 -6.654 5.595 1.00 0.00 H new ATOM 0 H3 VAL E 1 6.536 -6.882 5.662 1.00 0.00 H new ATOM 0 HA VAL E 1 5.840 -4.832 7.476 1.00 0.00 H new ATOM 0 HB VAL E 1 7.971 -5.418 6.334 1.00 0.00 H new ATOM 0 HG11 VAL E 1 8.453 -4.273 4.194 1.00 0.00 H new ATOM 0 HG12 VAL E 1 7.236 -5.562 4.035 1.00 0.00 H new ATOM 0 HG13 VAL E 1 6.728 -3.856 4.056 1.00 0.00 H new ATOM 0 HG21 VAL E 1 8.760 -3.083 6.257 1.00 0.00 H new ATOM 0 HG22 VAL E 1 7.069 -2.532 6.332 1.00 0.00 H new ATOM 0 HG23 VAL E 1 7.770 -3.439 7.692 1.00 0.00 H new ATOM 176 N LYS E 2 4.858 -2.955 5.846 1.00 0.00 N ATOM 177 CA LYS E 2 3.771 -2.098 5.384 1.00 0.00 C ATOM 178 C LYS E 2 4.133 -1.457 4.042 1.00 0.00 C ATOM 179 O LYS E 2 5.149 -0.758 3.946 1.00 0.00 O ATOM 180 CB LYS E 2 3.447 -0.995 6.390 1.00 0.00 C ATOM 181 CG LYS E 2 4.660 -0.177 6.832 1.00 0.00 C ATOM 182 CD LYS E 2 4.351 0.787 7.961 1.00 0.00 C ATOM 183 CE LYS E 2 3.707 0.175 9.139 1.00 0.00 C ATOM 184 NZ LYS E 2 2.241 0.231 9.061 1.00 0.00 N ATOM 0 H LYS E 2 5.665 -2.458 6.223 1.00 0.00 H new ATOM 0 HA LYS E 2 2.891 -2.731 5.271 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.710 -0.323 5.951 1.00 0.00 H new ATOM 0 HB3 LYS E 2 2.985 -1.444 7.269 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.452 -0.856 7.149 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.043 0.383 5.979 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.279 1.263 8.278 1.00 0.00 H new ATOM 0 HD3 LYS E 2 3.703 1.576 7.579 1.00 0.00 H new ATOM 0 HE2 LYS E 2 4.025 -0.864 9.226 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.041 0.688 10.041 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 1.885 0.941 9.732 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 1.954 0.492 8.096 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 1.845 -0.700 9.300 1.00 0.00 H new ATOM 198 N CYS E 3 3.132 -1.365 3.172 1.00 0.00 N ATOM 199 CA CYS E 3 3.131 -0.381 2.085 1.00 0.00 C ATOM 200 C CYS E 3 3.190 1.028 2.664 1.00 0.00 C ATOM 201 O CYS E 3 2.343 1.414 3.472 1.00 0.00 O ATOM 202 CB CYS E 3 1.902 -0.585 1.203 1.00 0.00 C ATOM 203 SG CYS E 3 1.874 0.367 -0.332 1.00 0.00 S ATOM 0 H CYS E 3 2.305 -1.962 3.196 1.00 0.00 H new ATOM 0 HA CYS E 3 4.013 -0.519 1.459 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.828 -1.644 0.954 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.015 -0.331 1.783 1.00 0.00 H new ATOM 208 N PHE E 4 3.973 1.878 1.993 1.00 0.00 N ATOM 209 CA PHE E 4 4.114 3.263 2.417 1.00 0.00 C ATOM 210 C PHE E 4 3.410 4.211 1.460 1.00 0.00 C ATOM 211 O PHE E 4 3.128 5.363 1.797 1.00 0.00 O ATOM 212 CB PHE E 4 5.590 3.714 2.585 1.00 0.00 C ATOM 213 CG PHE E 4 5.859 4.286 3.946 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.338 3.745 5.122 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.736 5.371 4.022 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.593 4.352 6.357 1.00 0.00 C ATOM 217 CE2 PHE E 4 7.026 5.969 5.238 1.00 0.00 C ATOM 218 CZ PHE E 4 6.425 5.485 6.401 1.00 0.00 C ATOM 0 H PHE E 4 4.511 1.629 1.163 1.00 0.00 H new ATOM 0 HA PHE E 4 3.642 3.308 3.399 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.249 2.863 2.414 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.828 4.459 1.826 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.733 2.851 5.079 1.00 0.00 H new ATOM 0 HD2 PHE E 4 7.194 5.749 3.120 1.00 0.00 H new ATOM 0 HE1 PHE E 4 5.157 3.956 7.263 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.711 6.802 5.285 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.600 5.985 7.342 1.00 0.00 H new ATOM 228 N ASN E 5 3.047 3.689 0.295 1.00 0.00 N ATOM 229 CA ASN E 5 2.245 4.446 -0.663 1.00 0.00 C ATOM 230 C ASN E 5 0.889 4.791 -0.056 1.00 0.00 C ATOM 231 O ASN E 5 0.511 5.960 0.028 1.00 0.00 O ATOM 232 CB ASN E 5 2.157 3.701 -1.998 1.00 0.00 C ATOM 233 CG ASN E 5 1.495 4.513 -3.093 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.160 4.947 -4.049 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.242 4.908 -2.850 1.00 0.00 N ATOM 0 H ASN E 5 3.293 2.747 -0.010 1.00 0.00 H new ATOM 0 HA ASN E 5 2.730 5.396 -0.885 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.161 3.422 -2.318 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.600 2.775 -1.854 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.205 5.592 -3.461 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.268 4.526 -2.054 1.00 0.00 H new ATOM 242 N CYS E 6 0.329 3.805 0.652 1.00 0.00 N ATOM 243 CA CYS E 6 -0.959 3.991 1.307 1.00 0.00 C ATOM 244 C CYS E 6 -0.805 3.945 2.821 1.00 0.00 C ATOM 245 O CYS E 6 -1.537 4.604 3.558 1.00 0.00 O ATOM 246 CB CYS E 6 -1.992 2.983 0.812 1.00 0.00 C ATOM 247 SG CYS E 6 -1.486 1.251 0.941 1.00 0.00 S ATOM 0 H CYS E 6 0.745 2.883 0.782 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.331 4.980 1.041 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.913 3.121 1.378 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.223 3.203 -0.230 1.00 0.00 H new ATOM 252 N GLY E 7 0.062 3.046 3.279 1.00 0.00 N ATOM 253 CA GLY E 7 0.312 2.892 4.706 1.00 0.00 C ATOM 254 C GLY E 7 -0.041 1.479 5.159 1.00 0.00 C ATOM 255 O GLY E 7 0.324 1.055 6.255 1.00 0.00 O ATOM 0 H GLY E 7 0.600 2.416 2.684 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.360 3.099 4.922 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.278 3.618 5.265 1.00 0.00 H new ATOM 259 N LYS E 8 -0.897 0.827 4.377 1.00 0.00 N ATOM 260 CA LYS E 8 -1.505 -0.430 4.799 1.00 0.00 C ATOM 261 C LYS E 8 -0.539 -1.587 4.572 1.00 0.00 C ATOM 262 O LYS E 8 0.593 -1.386 4.129 1.00 0.00 O ATOM 263 CB LYS E 8 -2.807 -0.710 4.046 1.00 0.00 C ATOM 264 CG LYS E 8 -4.066 -0.487 4.884 1.00 0.00 C ATOM 265 CD LYS E 8 -5.196 0.156 4.103 1.00 0.00 C ATOM 266 CE LYS E 8 -6.092 1.012 4.904 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.261 0.276 5.401 1.00 0.00 N ATOM 0 H LYS E 8 -1.184 1.147 3.452 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.733 -0.338 5.861 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.851 -0.070 3.165 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.796 -1.741 3.691 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -4.405 -1.444 5.280 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.819 0.143 5.739 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -4.769 0.754 3.298 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.789 -0.630 3.636 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.539 1.425 5.747 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.425 1.854 4.298 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.863 0.916 5.958 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.804 -0.097 4.596 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.945 -0.513 6.001 1.00 0.00 H new ATOM 281 N GLU E 9 -0.912 -2.754 5.094 1.00 0.00 N ATOM 282 CA GLU E 9 0.015 -3.873 5.203 1.00 0.00 C ATOM 283 C GLU E 9 -0.025 -4.719 3.932 1.00 0.00 C ATOM 284 O GLU E 9 -1.099 -5.147 3.502 1.00 0.00 O ATOM 285 CB GLU E 9 -0.401 -4.696 6.430 1.00 0.00 C ATOM 286 CG GLU E 9 -1.649 -5.355 6.570 1.00 0.00 C ATOM 287 CD GLU E 9 -1.623 -6.779 7.040 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.684 -7.537 6.867 1.00 0.00 O ATOM 289 OE2 GLU E 9 -2.732 -7.148 7.484 1.00 0.00 O ATOM 0 H GLU E 9 -1.849 -2.947 5.447 1.00 0.00 H new ATOM 0 HA GLU E 9 1.039 -3.519 5.321 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.362 -5.465 6.550 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -0.316 -4.026 7.286 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -2.258 -4.780 7.267 1.00 0.00 H new ATOM 0 HG3 GLU E 9 -2.156 -5.327 5.606 1.00 0.00 H new ATOM 296 N GLY E 10 1.150 -5.186 3.518 1.00 0.00 N ATOM 297 CA GLY E 10 1.243 -6.303 2.583 1.00 0.00 C ATOM 298 C GLY E 10 2.022 -5.890 1.336 1.00 0.00 C ATOM 299 O GLY E 10 3.004 -6.543 0.970 1.00 0.00 O ATOM 0 H GLY E 10 2.050 -4.809 3.815 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.736 -7.148 3.064 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.243 -6.634 2.302 1.00 0.00 H new ATOM 303 N HIS E 11 1.408 -5.016 0.541 1.00 0.00 N ATOM 304 CA HIS E 11 1.805 -4.839 -0.854 1.00 0.00 C ATOM 305 C HIS E 11 2.758 -3.657 -0.984 1.00 0.00 C ATOM 306 O HIS E 11 3.245 -3.127 0.016 1.00 0.00 O ATOM 307 CB HIS E 11 0.609 -4.652 -1.816 1.00 0.00 C ATOM 308 CG HIS E 11 -0.176 -3.401 -1.531 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.225 -3.337 -0.648 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.147 -2.112 -1.818 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.526 -2.068 -0.419 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.685 -1.304 -1.083 1.00 0.00 N ATOM 0 H HIS E 11 0.635 -4.420 0.838 1.00 0.00 H new ATOM 0 HA HIS E 11 2.305 -5.762 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.975 -4.620 -2.842 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.052 -5.516 -1.740 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.698 -4.140 -0.234 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.917 -1.783 -2.500 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.331 -1.717 0.210 1.00 0.00 H new ATOM 320 N ILE E 12 3.180 -3.388 -2.219 1.00 0.00 N ATOM 321 CA ILE E 12 4.366 -2.564 -2.452 1.00 0.00 C ATOM 322 C ILE E 12 3.992 -1.292 -3.197 1.00 0.00 C ATOM 323 O ILE E 12 3.105 -1.266 -4.049 1.00 0.00 O ATOM 324 CB ILE E 12 5.459 -3.402 -3.215 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.808 -2.642 -3.181 1.00 0.00 C ATOM 326 CG2 ILE E 12 5.030 -3.778 -4.649 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.941 -1.505 -4.221 1.00 0.00 C ATOM 0 H ILE E 12 2.723 -3.725 -3.067 1.00 0.00 H new ATOM 0 HA ILE E 12 4.791 -2.260 -1.496 1.00 0.00 H new ATOM 0 HB ILE E 12 5.583 -4.354 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.947 -2.222 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.615 -3.357 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.822 -4.355 -5.126 1.00 0.00 H new ATOM 0 HG22 ILE E 12 4.119 -4.375 -4.611 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.845 -2.870 -5.223 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.918 -1.032 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.839 -1.917 -5.225 1.00 0.00 H new ATOM 0 HD13 ILE E 12 6.160 -0.764 -4.052 1.00 0.00 H new ATOM 339 N ALA E 13 4.702 -0.218 -2.896 1.00 0.00 N ATOM 340 CA ALA E 13 4.193 1.139 -3.154 1.00 0.00 C ATOM 341 C ALA E 13 4.015 1.377 -4.636 1.00 0.00 C ATOM 342 O ALA E 13 3.070 2.038 -5.074 1.00 0.00 O ATOM 343 CB ALA E 13 5.222 2.102 -2.544 1.00 0.00 C ATOM 0 H ALA E 13 5.630 -0.248 -2.474 1.00 0.00 H new ATOM 0 HA ALA E 13 3.210 1.289 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.898 3.130 -2.704 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.309 1.912 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.191 1.949 -3.020 1.00 0.00 H new ATOM 349 N ARG E 14 4.925 0.812 -5.434 1.00 0.00 N ATOM 350 CA ARG E 14 5.020 1.186 -6.844 1.00 0.00 C ATOM 351 C ARG E 14 3.726 0.851 -7.574 1.00 0.00 C ATOM 352 O ARG E 14 3.545 1.211 -8.740 1.00 0.00 O ATOM 353 CB ARG E 14 6.204 0.498 -7.530 1.00 0.00 C ATOM 354 CG ARG E 14 6.489 0.984 -8.945 1.00 0.00 C ATOM 355 CD ARG E 14 5.865 0.096 -9.967 1.00 0.00 C ATOM 356 NE ARG E 14 5.430 0.835 -11.143 1.00 0.00 N ATOM 357 CZ ARG E 14 4.272 0.604 -11.765 1.00 0.00 C ATOM 358 NH1 ARG E 14 3.528 -0.459 -11.475 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.881 1.425 -12.740 1.00 0.00 N ATOM 0 H ARG E 14 5.596 0.105 -5.133 1.00 0.00 H new ATOM 0 HA ARG E 14 5.185 2.263 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG E 14 7.096 0.648 -6.922 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.016 -0.575 -7.560 1.00 0.00 H new ATOM 0 HG2 ARG E 14 6.111 1.999 -9.065 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.566 1.024 -9.106 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.580 -0.671 -10.265 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.011 -0.419 -9.526 1.00 0.00 H new ATOM 0 HE ARG E 14 6.040 1.565 -11.510 1.00 0.00 H new ATOM 0 HH11 ARG E 14 3.839 -1.120 -10.763 1.00 0.00 H new ATOM 0 HH12 ARG E 14 2.647 -0.613 -11.965 1.00 0.00 H new ATOM 0 HH21 ARG E 14 4.465 2.219 -13.003 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.998 1.259 -13.223 1.00 0.00 H new ATOM 373 N ASN E 15 2.906 0.012 -6.945 1.00 0.00 N ATOM 374 CA ASN E 15 1.806 -0.644 -7.644 1.00 0.00 C ATOM 375 C ASN E 15 0.476 -0.276 -6.978 1.00 0.00 C ATOM 376 O ASN E 15 -0.431 -1.112 -6.913 1.00 0.00 O ATOM 377 CB ASN E 15 2.027 -2.144 -7.789 1.00 0.00 C ATOM 378 CG ASN E 15 3.486 -2.543 -7.915 1.00 0.00 C ATOM 379 OD1 ASN E 15 3.950 -2.905 -9.007 1.00 0.00 O ATOM 380 ND2 ASN E 15 4.260 -2.251 -6.865 1.00 0.00 N ATOM 0 H ASN E 15 2.983 -0.228 -5.957 1.00 0.00 H new ATOM 0 HA ASN E 15 1.767 -0.275 -8.669 1.00 0.00 H new ATOM 0 HB2 ASN E 15 1.596 -2.650 -6.925 1.00 0.00 H new ATOM 0 HB3 ASN E 15 1.487 -2.497 -8.667 1.00 0.00 H new ATOM 0 HD21 ASN E 15 5.274 -2.322 -6.944 1.00 0.00 H new ATOM 0 HD22 ASN E 15 3.836 -1.957 -5.985 1.00 0.00 H new ATOM 387 N CYS E 16 0.523 0.790 -6.189 1.00 0.00 N ATOM 388 CA CYS E 16 -0.512 1.052 -5.185 1.00 0.00 C ATOM 389 C CYS E 16 -1.722 1.696 -5.852 1.00 0.00 C ATOM 390 O CYS E 16 -1.595 2.396 -6.857 1.00 0.00 O ATOM 391 CB CYS E 16 0.062 1.913 -4.063 1.00 0.00 C ATOM 392 SG CYS E 16 -0.999 2.118 -2.621 1.00 0.00 S ATOM 0 H CYS E 16 1.265 1.490 -6.221 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.846 0.117 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.006 1.474 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.291 2.899 -4.467 1.00 0.00 H new ATOM 397 N ARG E 17 -2.862 1.606 -5.171 1.00 0.00 N ATOM 398 CA ARG E 17 -4.046 2.358 -5.568 1.00 0.00 C ATOM 399 C ARG E 17 -4.711 2.989 -4.352 1.00 0.00 C ATOM 400 O ARG E 17 -5.906 3.283 -4.357 1.00 0.00 O ATOM 401 CB ARG E 17 -5.054 1.471 -6.313 1.00 0.00 C ATOM 402 CG ARG E 17 -5.686 0.378 -5.462 1.00 0.00 C ATOM 403 CD ARG E 17 -7.142 0.231 -5.748 1.00 0.00 C ATOM 404 NE ARG E 17 -7.910 1.381 -5.293 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.718 1.348 -4.232 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.730 0.312 -3.399 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.498 2.399 -3.973 1.00 0.00 N ATOM 0 H ARG E 17 -2.989 1.022 -4.345 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.720 3.146 -6.247 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.845 2.103 -6.716 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.552 1.008 -7.162 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.180 -0.569 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.544 0.610 -4.407 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.289 0.099 -6.820 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.517 -0.670 -5.262 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.826 2.256 -5.811 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -8.112 -0.482 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.357 0.311 -2.595 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.472 3.216 -4.583 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.120 2.386 -3.165 1.00 0.00 H new ATOM 421 N ALA E 18 -3.954 3.063 -3.260 1.00 0.00 N ATOM 422 CA ALA E 18 -4.510 3.448 -1.971 1.00 0.00 C ATOM 423 C ALA E 18 -5.578 2.448 -1.532 1.00 0.00 C ATOM 424 O ALA E 18 -6.339 2.741 -0.597 1.00 0.00 O ATOM 425 CB ALA E 18 -5.078 4.861 -2.038 1.00 0.00 C ATOM 426 OXT ALA E 18 -5.533 1.284 -1.954 1.00 0.00 O ATOM 0 H ALA E 18 -2.954 2.861 -3.245 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.712 3.439 -1.228 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.490 5.134 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.285 5.560 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.866 4.901 -2.790 1.00 0.00 H new TER 432 ALA E 18 HETATM 433 ZN ZN E 19 -0.324 0.676 -0.964 1.00 0.00 ZN