USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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: A 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 19 THR OG1 : rot 120:sc= 0.134 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.185 K(o=0.32,f=-0.29) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0211 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.946 (180deg=0.895) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 2.21 (180deg=2.19) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -173:sc= 0 (180deg=-0.00432) USER MOD Single : A 30 ASN : amide:sc= 0.969 K(o=0.97,f=0) USER MOD Single : A 33 SER OG : rot 75:sc= 0.717 USER MOD Single : A 34 THR OG1 : rot -77:sc= 1.02 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.329 -21.060 -6.478 1.00 0.00 N ATOM 2 CA GLY A 1 5.660 -19.673 -6.089 1.00 0.00 C ATOM 3 C GLY A 1 4.499 -18.726 -6.364 1.00 0.00 C ATOM 4 O GLY A 1 3.774 -18.901 -7.346 1.00 0.00 O ATOM 0 H1 GLY A 1 6.134 -21.480 -6.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.126 -21.620 -5.626 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.494 -21.057 -7.097 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.914 -19.642 -5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.541 -19.340 -6.638 1.00 0.00 H new ATOM 10 N SER A 2 4.329 -17.713 -5.508 1.00 0.00 N ATOM 11 CA SER A 2 3.222 -16.735 -5.550 1.00 0.00 C ATOM 12 C SER A 2 3.707 -15.300 -5.309 1.00 0.00 C ATOM 13 O SER A 2 4.744 -15.080 -4.675 1.00 0.00 O ATOM 14 CB SER A 2 2.155 -17.089 -4.500 1.00 0.00 C ATOM 15 OG SER A 2 1.624 -18.389 -4.723 1.00 0.00 O ATOM 0 H SER A 2 4.976 -17.540 -4.739 1.00 0.00 H new ATOM 0 HA SER A 2 2.793 -16.785 -6.551 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.592 -17.038 -3.503 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.351 -16.354 -4.533 1.00 0.00 H new ATOM 0 HG SER A 2 0.950 -18.588 -4.040 1.00 0.00 H new ATOM 21 N SER A 3 2.947 -14.311 -5.788 1.00 0.00 N ATOM 22 CA SER A 3 3.192 -12.879 -5.546 1.00 0.00 C ATOM 23 C SER A 3 2.818 -12.444 -4.118 1.00 0.00 C ATOM 24 O SER A 3 2.076 -13.132 -3.411 1.00 0.00 O ATOM 25 CB SER A 3 2.449 -12.035 -6.593 1.00 0.00 C ATOM 26 OG SER A 3 1.048 -12.244 -6.512 1.00 0.00 O ATOM 0 H SER A 3 2.126 -14.483 -6.368 1.00 0.00 H new ATOM 0 HA SER A 3 4.264 -12.711 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.672 -10.979 -6.440 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.802 -12.294 -7.591 1.00 0.00 H new ATOM 0 HG SER A 3 0.596 -11.695 -7.186 1.00 0.00 H new ATOM 32 N GLY A 4 3.332 -11.286 -3.680 1.00 0.00 N ATOM 33 CA GLY A 4 3.109 -10.740 -2.331 1.00 0.00 C ATOM 34 C GLY A 4 1.723 -10.125 -2.083 1.00 0.00 C ATOM 35 O GLY A 4 1.406 -9.786 -0.941 1.00 0.00 O ATOM 0 H GLY A 4 3.924 -10.692 -4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.268 -11.538 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.864 -9.978 -2.138 1.00 0.00 H new ATOM 39 N SER A 5 0.891 -9.973 -3.116 1.00 0.00 N ATOM 40 CA SER A 5 -0.432 -9.322 -3.068 1.00 0.00 C ATOM 41 C SER A 5 -1.553 -10.273 -2.604 1.00 0.00 C ATOM 42 O SER A 5 -2.613 -10.369 -3.226 1.00 0.00 O ATOM 43 CB SER A 5 -0.754 -8.676 -4.426 1.00 0.00 C ATOM 44 OG SER A 5 0.286 -7.789 -4.815 1.00 0.00 O ATOM 0 H SER A 5 1.125 -10.312 -4.049 1.00 0.00 H new ATOM 0 HA SER A 5 -0.383 -8.538 -2.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.881 -9.450 -5.183 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.698 -8.134 -4.363 1.00 0.00 H new ATOM 0 HG SER A 5 0.067 -7.388 -5.682 1.00 0.00 H new ATOM 50 N SER A 6 -1.307 -11.026 -1.526 1.00 0.00 N ATOM 51 CA SER A 6 -2.175 -12.114 -1.047 1.00 0.00 C ATOM 52 C SER A 6 -3.543 -11.616 -0.559 1.00 0.00 C ATOM 53 O SER A 6 -3.663 -11.070 0.540 1.00 0.00 O ATOM 54 CB SER A 6 -1.471 -12.894 0.072 1.00 0.00 C ATOM 55 OG SER A 6 -0.233 -13.417 -0.385 1.00 0.00 O ATOM 0 H SER A 6 -0.478 -10.894 -0.946 1.00 0.00 H new ATOM 0 HA SER A 6 -2.361 -12.769 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.302 -12.240 0.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.111 -13.707 0.414 1.00 0.00 H new ATOM 0 HG SER A 6 0.202 -13.909 0.342 1.00 0.00 H new ATOM 61 N GLY A 7 -4.586 -11.809 -1.371 1.00 0.00 N ATOM 62 CA GLY A 7 -5.989 -11.506 -1.045 1.00 0.00 C ATOM 63 C GLY A 7 -6.410 -10.028 -1.111 1.00 0.00 C ATOM 64 O GLY A 7 -7.591 -9.736 -0.907 1.00 0.00 O ATOM 0 H GLY A 7 -4.476 -12.195 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.626 -12.072 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.191 -11.873 -0.039 1.00 0.00 H new ATOM 68 N LYS A 8 -5.483 -9.095 -1.378 1.00 0.00 N ATOM 69 CA LYS A 8 -5.732 -7.638 -1.437 1.00 0.00 C ATOM 70 C LYS A 8 -5.123 -7.019 -2.713 1.00 0.00 C ATOM 71 O LYS A 8 -3.995 -7.375 -3.064 1.00 0.00 O ATOM 72 CB LYS A 8 -5.173 -6.927 -0.188 1.00 0.00 C ATOM 73 CG LYS A 8 -5.925 -7.191 1.134 1.00 0.00 C ATOM 74 CD LYS A 8 -5.514 -8.449 1.921 1.00 0.00 C ATOM 75 CE LYS A 8 -4.070 -8.384 2.437 1.00 0.00 C ATOM 76 NZ LYS A 8 -3.647 -9.680 3.025 1.00 0.00 N ATOM 0 H LYS A 8 -4.510 -9.336 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.812 -7.495 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.133 -7.228 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.173 -5.853 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.790 -6.325 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.990 -7.261 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.191 -8.581 2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.627 -9.325 1.282 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.401 -8.118 1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.985 -7.597 3.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.721 -9.567 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.348 -9.987 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.575 -10.395 2.273 1.00 0.00 H new ATOM 90 N PRO A 9 -5.816 -6.083 -3.394 1.00 0.00 N ATOM 91 CA PRO A 9 -5.382 -5.544 -4.688 1.00 0.00 C ATOM 92 C PRO A 9 -4.185 -4.578 -4.605 1.00 0.00 C ATOM 93 O PRO A 9 -3.327 -4.607 -5.488 1.00 0.00 O ATOM 94 CB PRO A 9 -6.614 -4.855 -5.280 1.00 0.00 C ATOM 95 CG PRO A 9 -7.398 -4.439 -4.043 1.00 0.00 C ATOM 96 CD PRO A 9 -7.148 -5.594 -3.079 1.00 0.00 C ATOM 0 HA PRO A 9 -5.012 -6.355 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.341 -3.996 -5.893 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.189 -5.530 -5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.043 -3.491 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.459 -4.315 -4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.208 -5.260 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.894 -6.379 -3.205 1.00 0.00 H new ATOM 104 N PHE A 10 -4.100 -3.742 -3.560 1.00 0.00 N ATOM 105 CA PHE A 10 -3.049 -2.730 -3.403 1.00 0.00 C ATOM 106 C PHE A 10 -2.212 -3.022 -2.165 1.00 0.00 C ATOM 107 O PHE A 10 -2.500 -2.561 -1.062 1.00 0.00 O ATOM 108 CB PHE A 10 -3.656 -1.323 -3.423 1.00 0.00 C ATOM 109 CG PHE A 10 -4.546 -1.064 -4.621 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.972 -0.818 -5.883 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.944 -1.138 -4.493 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.793 -0.667 -7.011 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.768 -0.990 -5.624 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.190 -0.754 -6.883 1.00 0.00 C ATOM 0 H PHE A 10 -4.769 -3.751 -2.790 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.363 -2.775 -4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.235 -1.173 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.851 -0.589 -3.414 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.899 -0.745 -5.983 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.387 -1.309 -3.523 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.351 -0.484 -7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.841 -1.058 -5.525 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.820 -0.639 -7.753 1.00 0.00 H new ATOM 124 N LYS A 11 -1.154 -3.797 -2.398 1.00 0.00 N ATOM 125 CA LYS A 11 -0.079 -4.145 -1.463 1.00 0.00 C ATOM 126 C LYS A 11 1.097 -3.179 -1.649 1.00 0.00 C ATOM 127 O LYS A 11 1.609 -3.008 -2.757 1.00 0.00 O ATOM 128 CB LYS A 11 0.287 -5.625 -1.691 1.00 0.00 C ATOM 129 CG LYS A 11 1.587 -6.148 -1.056 1.00 0.00 C ATOM 130 CD LYS A 11 1.699 -6.042 0.468 1.00 0.00 C ATOM 131 CE LYS A 11 2.934 -6.829 0.920 1.00 0.00 C ATOM 132 NZ LYS A 11 2.632 -8.266 1.151 1.00 0.00 N ATOM 0 H LYS A 11 -1.013 -4.231 -3.310 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.390 -4.039 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.536 -6.235 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.348 -5.793 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.704 -7.195 -1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.423 -5.606 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.783 -4.998 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.802 -6.440 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.715 -6.741 0.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.326 -6.390 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.507 -8.768 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.943 -8.356 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.235 -8.681 0.284 1.00 0.00 H new ATOM 146 N CYS A 12 1.502 -2.562 -0.543 1.00 0.00 N ATOM 147 CA CYS A 12 2.688 -1.720 -0.396 1.00 0.00 C ATOM 148 C CYS A 12 3.968 -2.404 -0.923 1.00 0.00 C ATOM 149 O CYS A 12 4.165 -3.616 -0.786 1.00 0.00 O ATOM 150 CB CYS A 12 2.780 -1.358 1.093 1.00 0.00 C ATOM 151 SG CYS A 12 4.272 -0.398 1.514 1.00 0.00 S ATOM 0 H CYS A 12 0.979 -2.641 0.329 1.00 0.00 H new ATOM 0 HA CYS A 12 2.599 -0.819 -1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.897 -0.785 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.768 -2.274 1.683 1.00 0.00 H new ATOM 156 N SER A 13 4.846 -1.605 -1.534 1.00 0.00 N ATOM 157 CA SER A 13 6.124 -2.054 -2.103 1.00 0.00 C ATOM 158 C SER A 13 7.225 -2.249 -1.048 1.00 0.00 C ATOM 159 O SER A 13 8.308 -2.740 -1.377 1.00 0.00 O ATOM 160 CB SER A 13 6.609 -1.049 -3.159 1.00 0.00 C ATOM 161 OG SER A 13 5.634 -0.865 -4.177 1.00 0.00 O ATOM 0 H SER A 13 4.687 -0.604 -1.651 1.00 0.00 H new ATOM 0 HA SER A 13 5.935 -3.028 -2.555 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.827 -0.093 -2.683 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.540 -1.403 -3.602 1.00 0.00 H new ATOM 0 HG SER A 13 5.966 -0.220 -4.835 1.00 0.00 H new ATOM 167 N LEU A 14 6.973 -1.849 0.204 1.00 0.00 N ATOM 168 CA LEU A 14 7.975 -1.745 1.275 1.00 0.00 C ATOM 169 C LEU A 14 7.632 -2.595 2.503 1.00 0.00 C ATOM 170 O LEU A 14 8.523 -3.202 3.102 1.00 0.00 O ATOM 171 CB LEU A 14 8.086 -0.268 1.700 1.00 0.00 C ATOM 172 CG LEU A 14 8.362 0.707 0.540 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.263 2.144 1.031 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.741 0.490 -0.081 1.00 0.00 C ATOM 0 H LEU A 14 6.038 -1.580 0.511 1.00 0.00 H new ATOM 0 HA LEU A 14 8.918 -2.122 0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.160 0.026 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.884 -0.173 2.436 1.00 0.00 H new ATOM 0 HG LEU A 14 7.610 0.514 -0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.460 2.826 0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.262 2.327 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.996 2.310 1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.890 1.200 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.509 0.641 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.809 -0.526 -0.470 1.00 0.00 H new ATOM 186 N CYS A 15 6.347 -2.622 2.866 1.00 0.00 N ATOM 187 CA CYS A 15 5.824 -3.336 4.034 1.00 0.00 C ATOM 188 C CYS A 15 4.620 -4.245 3.720 1.00 0.00 C ATOM 189 O CYS A 15 4.173 -4.375 2.579 1.00 0.00 O ATOM 190 CB CYS A 15 5.558 -2.332 5.169 1.00 0.00 C ATOM 191 SG CYS A 15 4.069 -1.344 4.936 1.00 0.00 S ATOM 0 H CYS A 15 5.621 -2.134 2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 6.587 -4.038 4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.478 -2.876 6.110 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.415 -1.664 5.258 1.00 0.00 H new ATOM 196 N GLU A 16 4.108 -4.906 4.758 1.00 0.00 N ATOM 197 CA GLU A 16 2.967 -5.830 4.698 1.00 0.00 C ATOM 198 C GLU A 16 1.598 -5.124 4.718 1.00 0.00 C ATOM 199 O GLU A 16 0.557 -5.771 4.847 1.00 0.00 O ATOM 200 CB GLU A 16 3.123 -6.882 5.818 1.00 0.00 C ATOM 201 CG GLU A 16 2.962 -8.339 5.356 1.00 0.00 C ATOM 202 CD GLU A 16 1.562 -8.684 4.816 1.00 0.00 C ATOM 203 OE1 GLU A 16 0.674 -9.079 5.611 1.00 0.00 O ATOM 204 OE2 GLU A 16 1.375 -8.626 3.575 1.00 0.00 O ATOM 0 H GLU A 16 4.488 -4.812 5.700 1.00 0.00 H new ATOM 0 HA GLU A 16 2.981 -6.334 3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.107 -6.766 6.273 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.386 -6.678 6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.699 -8.545 4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.188 -9.000 6.193 1.00 0.00 H new ATOM 211 N TYR A 17 1.574 -3.797 4.572 1.00 0.00 N ATOM 212 CA TYR A 17 0.336 -3.045 4.381 1.00 0.00 C ATOM 213 C TYR A 17 -0.340 -3.380 3.050 1.00 0.00 C ATOM 214 O TYR A 17 0.294 -3.363 1.992 1.00 0.00 O ATOM 215 CB TYR A 17 0.651 -1.554 4.456 1.00 0.00 C ATOM 216 CG TYR A 17 -0.555 -0.649 4.245 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.933 -0.280 2.940 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.303 -0.184 5.344 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.053 0.545 2.726 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.419 0.654 5.137 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.801 1.014 3.825 1.00 0.00 C ATOM 222 OH TYR A 17 -3.881 1.815 3.611 1.00 0.00 O ATOM 0 H TYR A 17 2.412 -3.216 4.583 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.363 -3.323 5.169 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.089 -1.335 5.430 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.405 -1.316 3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.359 -0.633 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.022 -0.469 6.347 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.339 0.818 1.721 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.982 1.021 5.982 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.288 2.051 4.470 1.00 0.00 H new ATOM 232 N ALA A 18 -1.652 -3.614 3.093 1.00 0.00 N ATOM 233 CA ALA A 18 -2.472 -3.718 1.896 1.00 0.00 C ATOM 234 C ALA A 18 -3.904 -3.215 2.120 1.00 0.00 C ATOM 235 O ALA A 18 -4.433 -3.255 3.234 1.00 0.00 O ATOM 236 CB ALA A 18 -2.453 -5.158 1.381 1.00 0.00 C ATOM 0 H ALA A 18 -2.172 -3.736 3.962 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.042 -3.066 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.068 -5.232 0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.429 -5.446 1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.848 -5.824 2.148 1.00 0.00 H new ATOM 242 N THR A 19 -4.531 -2.750 1.041 1.00 0.00 N ATOM 243 CA THR A 19 -5.857 -2.116 1.045 1.00 0.00 C ATOM 244 C THR A 19 -6.641 -2.413 -0.242 1.00 0.00 C ATOM 245 O THR A 19 -6.086 -2.901 -1.232 1.00 0.00 O ATOM 246 CB THR A 19 -5.691 -0.605 1.283 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.950 0.027 1.410 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.885 0.074 0.183 1.00 0.00 C ATOM 0 H THR A 19 -4.121 -2.804 0.109 1.00 0.00 H new ATOM 0 HA THR A 19 -6.448 -2.539 1.857 1.00 0.00 H new ATOM 0 HB THR A 19 -5.136 -0.499 2.215 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.015 0.452 2.290 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.798 1.139 0.400 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.890 -0.369 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.389 -0.061 -0.774 1.00 0.00 H new ATOM 256 N ARG A 20 -7.950 -2.129 -0.224 1.00 0.00 N ATOM 257 CA ARG A 20 -8.912 -2.380 -1.316 1.00 0.00 C ATOM 258 C ARG A 20 -9.081 -1.227 -2.308 1.00 0.00 C ATOM 259 O ARG A 20 -9.712 -1.439 -3.343 1.00 0.00 O ATOM 260 CB ARG A 20 -10.260 -2.824 -0.709 1.00 0.00 C ATOM 261 CG ARG A 20 -10.272 -4.333 -0.420 1.00 0.00 C ATOM 262 CD ARG A 20 -10.417 -5.197 -1.687 1.00 0.00 C ATOM 263 NE ARG A 20 -11.804 -5.233 -2.196 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.333 -4.573 -3.214 1.00 0.00 C ATOM 265 NH1 ARG A 20 -11.699 -3.646 -3.879 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.549 -4.838 -3.593 1.00 0.00 N ATOM 0 H ARG A 20 -8.392 -1.698 0.588 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.494 -3.181 -1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.445 -2.273 0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.070 -2.577 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.349 -4.605 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.093 -4.559 0.261 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.759 -4.808 -2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.088 -6.213 -1.469 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.441 -5.851 -1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.744 -3.397 -3.622 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.159 -3.171 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.091 -5.552 -3.106 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.961 -4.332 -4.377 1.00 0.00 H new ATOM 280 N SER A 21 -8.506 -0.055 -2.030 1.00 0.00 N ATOM 281 CA SER A 21 -8.541 1.128 -2.909 1.00 0.00 C ATOM 282 C SER A 21 -7.152 1.736 -3.112 1.00 0.00 C ATOM 283 O SER A 21 -6.400 1.929 -2.153 1.00 0.00 O ATOM 284 CB SER A 21 -9.494 2.183 -2.337 1.00 0.00 C ATOM 285 OG SER A 21 -9.527 3.319 -3.186 1.00 0.00 O ATOM 0 H SER A 21 -7.988 0.107 -1.166 1.00 0.00 H new ATOM 0 HA SER A 21 -8.902 0.798 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.495 1.764 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.169 2.475 -1.338 1.00 0.00 H new ATOM 0 HG SER A 21 -10.140 3.988 -2.814 1.00 0.00 H new ATOM 291 N LYS A 22 -6.814 2.099 -4.355 1.00 0.00 N ATOM 292 CA LYS A 22 -5.505 2.676 -4.705 1.00 0.00 C ATOM 293 C LYS A 22 -5.251 4.011 -3.997 1.00 0.00 C ATOM 294 O LYS A 22 -4.121 4.288 -3.602 1.00 0.00 O ATOM 295 CB LYS A 22 -5.406 2.807 -6.234 1.00 0.00 C ATOM 296 CG LYS A 22 -3.950 2.986 -6.695 1.00 0.00 C ATOM 297 CD LYS A 22 -3.758 2.846 -8.213 1.00 0.00 C ATOM 298 CE LYS A 22 -4.684 3.771 -9.012 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.398 3.709 -10.470 1.00 0.00 N ATOM 0 H LYS A 22 -7.442 2.001 -5.153 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.721 2.004 -4.355 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.830 1.920 -6.704 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.000 3.658 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.598 3.969 -6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.326 2.249 -6.190 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.721 3.068 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.943 1.812 -8.505 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.722 3.491 -8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.566 4.796 -8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.043 4.347 -10.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.415 4.001 -10.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.535 2.736 -10.810 1.00 0.00 H new ATOM 313 N SER A 23 -6.304 4.794 -3.757 1.00 0.00 N ATOM 314 CA SER A 23 -6.249 6.070 -3.025 1.00 0.00 C ATOM 315 C SER A 23 -5.891 5.902 -1.543 1.00 0.00 C ATOM 316 O SER A 23 -5.269 6.795 -0.963 1.00 0.00 O ATOM 317 CB SER A 23 -7.593 6.799 -3.143 1.00 0.00 C ATOM 318 OG SER A 23 -7.902 7.040 -4.508 1.00 0.00 O ATOM 0 H SER A 23 -7.244 4.556 -4.072 1.00 0.00 H new ATOM 0 HA SER A 23 -5.453 6.656 -3.484 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.381 6.201 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.552 7.743 -2.600 1.00 0.00 H new ATOM 0 HG SER A 23 -8.763 7.504 -4.572 1.00 0.00 H new ATOM 324 N ASN A 24 -6.217 4.755 -0.932 1.00 0.00 N ATOM 325 CA ASN A 24 -5.791 4.425 0.432 1.00 0.00 C ATOM 326 C ASN A 24 -4.294 4.080 0.459 1.00 0.00 C ATOM 327 O ASN A 24 -3.547 4.631 1.269 1.00 0.00 O ATOM 328 CB ASN A 24 -6.627 3.257 0.979 1.00 0.00 C ATOM 329 CG ASN A 24 -8.099 3.548 1.214 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.572 4.677 1.209 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.867 2.508 1.437 1.00 0.00 N ATOM 0 H ASN A 24 -6.784 4.030 -1.371 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.951 5.295 1.069 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.548 2.422 0.283 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.186 2.930 1.921 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.864 2.638 1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.467 1.570 1.440 1.00 0.00 H new ATOM 338 N LEU A 25 -3.827 3.228 -0.466 1.00 0.00 N ATOM 339 CA LEU A 25 -2.408 2.870 -0.548 1.00 0.00 C ATOM 340 C LEU A 25 -1.539 4.094 -0.854 1.00 0.00 C ATOM 341 O LEU A 25 -0.550 4.329 -0.170 1.00 0.00 O ATOM 342 CB LEU A 25 -2.169 1.732 -1.560 1.00 0.00 C ATOM 343 CG LEU A 25 -0.674 1.377 -1.679 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.027 1.027 -0.339 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.420 0.227 -2.644 1.00 0.00 C ATOM 0 H LEU A 25 -4.414 2.775 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.107 2.497 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.729 0.849 -1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.551 2.028 -2.537 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.215 2.287 -2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.025 0.787 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.109 1.877 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.535 0.166 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.649 0.019 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.948 -0.662 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.779 0.499 -3.637 1.00 0.00 H new ATOM 357 N LYS A 26 -1.938 4.917 -1.823 1.00 0.00 N ATOM 358 CA LYS A 26 -1.296 6.206 -2.153 1.00 0.00 C ATOM 359 C LYS A 26 -1.007 7.050 -0.902 1.00 0.00 C ATOM 360 O LYS A 26 0.085 7.598 -0.744 1.00 0.00 O ATOM 361 CB LYS A 26 -2.257 6.951 -3.093 1.00 0.00 C ATOM 362 CG LYS A 26 -1.797 8.351 -3.527 1.00 0.00 C ATOM 363 CD LYS A 26 -2.970 9.111 -4.165 1.00 0.00 C ATOM 364 CE LYS A 26 -3.981 9.679 -3.154 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.463 10.885 -2.449 1.00 0.00 N ATOM 0 H LYS A 26 -2.737 4.708 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.330 6.027 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.410 6.344 -3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.225 7.041 -2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.420 8.903 -2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.975 8.269 -4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.574 9.931 -4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.493 8.441 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.905 9.934 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.228 8.911 -2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.180 11.230 -1.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.595 10.639 -1.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.252 11.629 -3.144 1.00 0.00 H new ATOM 379 N ALA A 27 -1.981 7.116 0.003 1.00 0.00 N ATOM 380 CA ALA A 27 -1.881 7.848 1.269 1.00 0.00 C ATOM 381 C ALA A 27 -0.916 7.174 2.262 1.00 0.00 C ATOM 382 O ALA A 27 -0.135 7.857 2.925 1.00 0.00 O ATOM 383 CB ALA A 27 -3.289 8.006 1.855 1.00 0.00 C ATOM 0 H ALA A 27 -2.881 6.654 -0.123 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.456 8.833 1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.232 8.549 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.914 8.560 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.723 7.022 2.029 1.00 0.00 H new ATOM 389 N HIS A 28 -0.899 5.839 2.316 1.00 0.00 N ATOM 390 CA HIS A 28 0.069 5.057 3.088 1.00 0.00 C ATOM 391 C HIS A 28 1.514 5.211 2.567 1.00 0.00 C ATOM 392 O HIS A 28 2.441 5.376 3.360 1.00 0.00 O ATOM 393 CB HIS A 28 -0.389 3.594 3.102 1.00 0.00 C ATOM 394 CG HIS A 28 0.658 2.666 3.642 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.869 2.367 4.964 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.625 2.029 2.912 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.934 1.560 5.044 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.445 1.320 3.810 1.00 0.00 N ATOM 0 H HIS A 28 -1.572 5.260 1.814 1.00 0.00 H new ATOM 0 HA HIS A 28 0.097 5.439 4.108 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.293 3.506 3.705 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.651 3.290 2.089 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.311 2.702 5.750 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.739 2.064 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.331 1.156 5.963 1.00 0.00 H new ATOM 406 N MET A 29 1.734 5.233 1.248 1.00 0.00 N ATOM 407 CA MET A 29 3.066 5.427 0.650 1.00 0.00 C ATOM 408 C MET A 29 3.655 6.814 0.947 1.00 0.00 C ATOM 409 O MET A 29 4.872 6.965 1.063 1.00 0.00 O ATOM 410 CB MET A 29 3.011 5.168 -0.866 1.00 0.00 C ATOM 411 CG MET A 29 2.566 3.741 -1.217 1.00 0.00 C ATOM 412 SD MET A 29 3.428 2.389 -0.382 1.00 0.00 S ATOM 413 CE MET A 29 5.078 2.574 -1.081 1.00 0.00 C ATOM 0 H MET A 29 0.991 5.116 0.559 1.00 0.00 H new ATOM 0 HA MET A 29 3.735 4.702 1.114 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.325 5.880 -1.326 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.996 5.351 -1.296 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.502 3.653 -0.996 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.681 3.604 -2.292 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.703 1.739 -0.764 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.013 2.586 -2.169 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.518 3.509 -0.733 1.00 0.00 H new ATOM 423 N ASN A 30 2.803 7.816 1.177 1.00 0.00 N ATOM 424 CA ASN A 30 3.230 9.136 1.654 1.00 0.00 C ATOM 425 C ASN A 30 3.727 9.116 3.119 1.00 0.00 C ATOM 426 O ASN A 30 4.555 9.954 3.482 1.00 0.00 O ATOM 427 CB ASN A 30 2.111 10.164 1.417 1.00 0.00 C ATOM 428 CG ASN A 30 2.133 10.722 0.002 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.689 11.780 -0.260 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.562 10.039 -0.964 1.00 0.00 N ATOM 0 H ASN A 30 1.796 7.736 1.038 1.00 0.00 H new ATOM 0 HA ASN A 30 4.099 9.440 1.071 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.145 9.697 1.606 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.215 10.982 2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.585 10.392 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.096 9.156 -0.757 1.00 0.00 H new ATOM 437 N ARG A 31 3.324 8.133 3.942 1.00 0.00 N ATOM 438 CA ARG A 31 3.856 7.928 5.310 1.00 0.00 C ATOM 439 C ARG A 31 5.283 7.377 5.293 1.00 0.00 C ATOM 440 O ARG A 31 6.099 7.765 6.125 1.00 0.00 O ATOM 441 CB ARG A 31 2.952 6.998 6.139 1.00 0.00 C ATOM 442 CG ARG A 31 1.481 7.440 6.173 1.00 0.00 C ATOM 443 CD ARG A 31 0.634 6.478 7.012 1.00 0.00 C ATOM 444 NE ARG A 31 -0.798 6.831 6.940 1.00 0.00 N ATOM 445 CZ ARG A 31 -1.794 6.215 7.553 1.00 0.00 C ATOM 446 NH1 ARG A 31 -1.602 5.187 8.331 1.00 0.00 N ATOM 447 NH2 ARG A 31 -3.020 6.626 7.392 1.00 0.00 N ATOM 0 H ARG A 31 2.614 7.450 3.679 1.00 0.00 H new ATOM 0 HA ARG A 31 3.872 8.911 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.010 5.989 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.332 6.951 7.159 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.410 8.446 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.088 7.484 5.157 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.779 5.457 6.658 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.967 6.505 8.050 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.044 7.632 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.658 4.832 8.484 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.396 4.737 8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.215 7.427 6.791 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.785 6.147 7.867 1.00 0.00 H new ATOM 461 N HIS A 32 5.610 6.524 4.315 1.00 0.00 N ATOM 462 CA HIS A 32 6.991 6.095 4.051 1.00 0.00 C ATOM 463 C HIS A 32 7.855 7.232 3.462 1.00 0.00 C ATOM 464 O HIS A 32 9.072 7.255 3.658 1.00 0.00 O ATOM 465 CB HIS A 32 6.994 4.891 3.097 1.00 0.00 C ATOM 466 CG HIS A 32 6.494 3.595 3.692 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.142 2.832 4.635 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.426 2.863 3.251 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.487 1.668 4.767 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.424 1.623 3.927 1.00 0.00 N ATOM 0 H HIS A 32 4.925 6.111 3.683 1.00 0.00 H new ATOM 0 HA HIS A 32 7.431 5.811 5.007 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.380 5.134 2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.011 4.737 2.735 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.980 3.105 5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.706 3.180 2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.768 0.878 5.447 1.00 0.00 H new ATOM 478 N SER A 33 7.231 8.189 2.763 1.00 0.00 N ATOM 479 CA SER A 33 7.888 9.337 2.112 1.00 0.00 C ATOM 480 C SER A 33 8.120 10.549 3.036 1.00 0.00 C ATOM 481 O SER A 33 8.681 11.556 2.596 1.00 0.00 O ATOM 482 CB SER A 33 7.084 9.778 0.880 1.00 0.00 C ATOM 483 OG SER A 33 6.921 8.712 -0.046 1.00 0.00 O ATOM 0 H SER A 33 6.220 8.188 2.629 1.00 0.00 H new ATOM 0 HA SER A 33 8.877 8.981 1.824 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.105 10.141 1.194 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.591 10.610 0.392 1.00 0.00 H new ATOM 0 HG SER A 33 6.250 8.084 0.293 1.00 0.00 H new ATOM 489 N THR A 34 7.696 10.479 4.303 1.00 0.00 N ATOM 490 CA THR A 34 7.778 11.565 5.304 1.00 0.00 C ATOM 491 C THR A 34 8.372 11.088 6.638 1.00 0.00 C ATOM 492 O THR A 34 8.514 9.889 6.884 1.00 0.00 O ATOM 493 CB THR A 34 6.402 12.228 5.533 1.00 0.00 C ATOM 494 OG1 THR A 34 5.402 11.276 5.822 1.00 0.00 O ATOM 495 CG2 THR A 34 5.937 13.038 4.322 1.00 0.00 C ATOM 0 H THR A 34 7.268 9.633 4.681 1.00 0.00 H new ATOM 0 HA THR A 34 8.457 12.311 4.892 1.00 0.00 H new ATOM 0 HB THR A 34 6.543 12.893 6.385 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.124 10.832 4.994 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.965 13.484 4.534 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.660 13.827 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.854 12.382 3.455 1.00 0.00 H new ATOM 503 N GLU A 35 8.754 12.032 7.504 1.00 0.00 N ATOM 504 CA GLU A 35 9.376 11.782 8.819 1.00 0.00 C ATOM 505 C GLU A 35 8.674 12.549 9.953 1.00 0.00 C ATOM 506 O GLU A 35 7.992 13.554 9.725 1.00 0.00 O ATOM 507 CB GLU A 35 10.877 12.129 8.775 1.00 0.00 C ATOM 508 CG GLU A 35 11.677 11.233 7.820 1.00 0.00 C ATOM 509 CD GLU A 35 13.182 11.558 7.891 1.00 0.00 C ATOM 510 OE1 GLU A 35 13.654 12.448 7.141 1.00 0.00 O ATOM 511 OE2 GLU A 35 13.910 10.922 8.694 1.00 0.00 O ATOM 0 H GLU A 35 8.637 13.026 7.307 1.00 0.00 H new ATOM 0 HA GLU A 35 9.262 10.720 9.036 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.994 13.169 8.471 1.00 0.00 H new ATOM 0 HB3 GLU A 35 11.293 12.042 9.779 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.515 10.186 8.076 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.319 11.371 6.800 1.00 0.00 H new ATOM 518 N LYS A 36 8.839 12.046 11.183 1.00 0.00 N ATOM 519 CA LYS A 36 8.174 12.528 12.403 1.00 0.00 C ATOM 520 C LYS A 36 8.800 13.822 12.952 1.00 0.00 C ATOM 521 O LYS A 36 8.044 14.791 13.197 1.00 0.00 O ATOM 522 CB LYS A 36 8.169 11.380 13.428 1.00 0.00 C ATOM 523 CG LYS A 36 7.169 11.645 14.559 1.00 0.00 C ATOM 524 CD LYS A 36 7.211 10.565 15.656 1.00 0.00 C ATOM 525 CE LYS A 36 6.826 9.152 15.188 1.00 0.00 C ATOM 526 NZ LYS A 36 5.395 9.052 14.795 1.00 0.00 N ATOM 527 OXT LYS A 36 10.038 13.866 13.140 1.00 0.00 O ATOM 0 H LYS A 36 9.464 11.261 11.364 1.00 0.00 H new ATOM 0 HA LYS A 36 7.146 12.807 12.171 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.916 10.445 12.928 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.169 11.258 13.845 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.380 12.617 15.004 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.162 11.696 14.144 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.217 10.532 16.075 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.540 10.860 16.462 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.452 8.870 14.342 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.030 8.440 15.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.186 8.081 14.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.794 9.294 15.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.203 9.711 14.014 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 4.069 0.326 3.552 1.00 0.00 ZN