USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 50 HIS HE2 : A 50 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot -140:sc= -0.275 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0711 K(o=-0.071,f=-1.3!) USER MOD Single : A 55 THR OG1 : rot -120:sc= -0.717 USER MOD Single : A 58 LYS NZ :NH3+ -170:sc=-0.00732 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -14.993 -1.300 -3.207 1.00 3.38 N ATOM 2 CA LYS A 30 -13.674 -1.380 -3.875 1.00 2.96 C ATOM 3 C LYS A 30 -12.579 -1.651 -2.851 1.00 2.48 C ATOM 4 O LYS A 30 -12.143 -0.741 -2.146 1.00 2.40 O ATOM 5 CB LYS A 30 -13.369 -0.065 -4.598 1.00 3.09 C ATOM 6 CG LYS A 30 -14.344 0.277 -5.715 1.00 3.28 C ATOM 7 CD LYS A 30 -14.122 -0.589 -6.944 1.00 3.55 C ATOM 8 CE LYS A 30 -15.081 -0.217 -8.061 1.00 4.06 C ATOM 9 NZ LYS A 30 -14.791 -0.961 -9.313 1.00 4.57 N ATOM 0 HA LYS A 30 -13.704 -2.196 -4.598 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -13.371 0.746 -3.869 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -12.363 -0.117 -5.014 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -15.366 0.146 -5.358 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -14.233 1.327 -5.986 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -13.095 -0.476 -7.291 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -14.256 -1.638 -6.681 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -16.104 -0.424 -7.745 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -15.017 0.854 -8.252 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -15.468 -0.678 -10.050 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -13.824 -0.745 -9.629 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -14.877 -1.982 -9.138 1.00 4.57 H new ATOM 23 N PRO A 31 -12.144 -2.913 -2.731 1.00 2.31 N ATOM 24 CA PRO A 31 -11.043 -3.280 -1.856 1.00 1.94 C ATOM 25 C PRO A 31 -9.686 -3.123 -2.541 1.00 1.54 C ATOM 26 O PRO A 31 -9.411 -3.757 -3.562 1.00 1.63 O ATOM 27 CB PRO A 31 -11.331 -4.747 -1.548 1.00 2.13 C ATOM 28 CG PRO A 31 -12.043 -5.268 -2.756 1.00 2.69 C ATOM 29 CD PRO A 31 -12.715 -4.087 -3.421 1.00 2.66 C ATOM 0 HA PRO A 31 -10.982 -2.648 -0.970 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.409 -5.299 -1.365 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.946 -4.848 -0.654 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -11.342 -5.747 -3.439 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -12.779 -6.021 -2.474 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -12.508 -4.061 -4.491 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.798 -4.129 -3.307 1.00 2.66 H new ATOM 37 N CYS A 32 -8.838 -2.284 -1.976 1.00 1.28 N ATOM 38 CA CYS A 32 -7.520 -2.047 -2.537 1.00 1.03 C ATOM 39 C CYS A 32 -6.457 -2.697 -1.664 1.00 0.73 C ATOM 40 O CYS A 32 -6.326 -2.376 -0.483 1.00 0.77 O ATOM 41 CB CYS A 32 -7.266 -0.545 -2.661 1.00 1.23 C ATOM 42 SG CYS A 32 -8.490 0.319 -3.673 1.00 2.13 S ATOM 0 H CYS A 32 -9.038 -1.754 -1.128 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.471 -2.491 -3.531 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -7.255 -0.104 -1.664 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -6.276 -0.387 -3.090 1.00 1.23 H new ATOM 0 HG CYS A 32 -7.894 1.211 -4.407 1.00 2.13 H new ATOM 48 N GLN A 33 -5.714 -3.619 -2.254 1.00 0.59 N ATOM 49 CA GLN A 33 -4.700 -4.372 -1.533 1.00 0.41 C ATOM 50 C GLN A 33 -3.308 -3.908 -1.917 1.00 0.31 C ATOM 51 O GLN A 33 -3.036 -3.643 -3.089 1.00 0.38 O ATOM 52 CB GLN A 33 -4.822 -5.864 -1.846 1.00 0.55 C ATOM 53 CG GLN A 33 -6.094 -6.507 -1.323 1.00 0.81 C ATOM 54 CD GLN A 33 -6.275 -7.928 -1.823 1.00 1.41 C ATOM 55 OE1 GLN A 33 -5.829 -8.277 -2.917 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.922 -8.761 -1.024 1.00 2.12 N ATOM 0 H GLN A 33 -5.795 -3.866 -3.240 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.857 -4.202 -0.468 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.776 -6.002 -2.926 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.964 -6.384 -1.421 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.075 -6.508 -0.233 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.952 -5.907 -1.626 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -7.276 -8.434 -0.125 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -7.066 -9.730 -1.307 1.00 2.12 H new ATOM 65 N CYS A 34 -2.442 -3.788 -0.922 1.00 0.22 N ATOM 66 CA CYS A 34 -1.026 -3.573 -1.154 1.00 0.19 C ATOM 67 C CYS A 34 -0.486 -4.735 -1.976 1.00 0.20 C ATOM 68 O CYS A 34 -0.334 -5.838 -1.457 1.00 0.21 O ATOM 69 CB CYS A 34 -0.298 -3.512 0.187 1.00 0.18 C ATOM 70 SG CYS A 34 1.451 -3.071 0.110 1.00 0.30 S ATOM 0 H CYS A 34 -2.701 -3.837 0.063 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.871 -2.636 -1.689 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.808 -2.789 0.824 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.388 -4.484 0.673 1.00 0.18 H new ATOM 75 N VAL A 35 -0.190 -4.483 -3.243 1.00 0.28 N ATOM 76 CA VAL A 35 0.174 -5.544 -4.183 1.00 0.33 C ATOM 77 C VAL A 35 1.405 -6.346 -3.744 1.00 0.28 C ATOM 78 O VAL A 35 1.698 -7.395 -4.310 1.00 0.37 O ATOM 79 CB VAL A 35 0.419 -4.976 -5.597 1.00 0.48 C ATOM 80 CG1 VAL A 35 -0.859 -4.354 -6.148 1.00 1.36 C ATOM 81 CG2 VAL A 35 1.554 -3.961 -5.584 1.00 1.55 C ATOM 0 H VAL A 35 -0.194 -3.548 -3.650 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.677 -6.225 -4.198 1.00 0.33 H new ATOM 0 HB VAL A 35 0.712 -5.797 -6.252 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -0.670 -3.958 -7.146 1.00 1.36 H new ATOM 0 HG12 VAL A 35 -1.640 -5.113 -6.201 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -1.182 -3.546 -5.492 1.00 1.36 H new ATOM 0 HG21 VAL A 35 1.708 -3.575 -6.592 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.299 -3.139 -4.915 1.00 1.55 H new ATOM 0 HG23 VAL A 35 2.468 -4.442 -5.236 1.00 1.55 H new ATOM 91 N MET A 36 2.119 -5.864 -2.737 1.00 0.24 N ATOM 92 CA MET A 36 3.325 -6.544 -2.293 1.00 0.27 C ATOM 93 C MET A 36 3.110 -7.388 -1.037 1.00 0.24 C ATOM 94 O MET A 36 3.728 -8.440 -0.901 1.00 0.34 O ATOM 95 CB MET A 36 4.456 -5.546 -2.080 1.00 0.34 C ATOM 96 CG MET A 36 5.057 -5.039 -3.380 1.00 0.86 C ATOM 97 SD MET A 36 5.749 -6.372 -4.376 1.00 1.19 S ATOM 98 CE MET A 36 6.279 -5.473 -5.834 1.00 2.01 C ATOM 0 H MET A 36 1.888 -5.016 -2.219 1.00 0.24 H new ATOM 0 HA MET A 36 3.601 -7.236 -3.089 1.00 0.27 H new ATOM 0 HB2 MET A 36 4.081 -4.699 -1.505 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.239 -6.015 -1.484 1.00 0.34 H new ATOM 0 HG2 MET A 36 4.290 -4.519 -3.954 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.837 -4.311 -3.158 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.729 -6.166 -6.545 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.419 -4.988 -6.295 1.00 2.01 H new ATOM 0 HE3 MET A 36 7.012 -4.718 -5.549 1.00 2.01 H new ATOM 108 N CYS A 37 2.257 -6.948 -0.110 1.00 0.16 N ATOM 109 CA CYS A 37 2.089 -7.710 1.129 1.00 0.17 C ATOM 110 C CYS A 37 0.638 -8.167 1.333 1.00 0.18 C ATOM 111 O CYS A 37 0.375 -9.091 2.102 1.00 0.36 O ATOM 112 CB CYS A 37 2.586 -6.902 2.333 1.00 0.21 C ATOM 113 SG CYS A 37 1.512 -5.538 2.816 1.00 0.23 S ATOM 0 H CYS A 37 1.692 -6.102 -0.186 1.00 0.16 H new ATOM 0 HA CYS A 37 2.697 -8.610 1.042 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.701 -7.575 3.183 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.575 -6.505 2.104 1.00 0.21 H new ATOM 118 N GLY A 38 -0.301 -7.525 0.644 1.00 0.14 N ATOM 119 CA GLY A 38 -1.694 -7.924 0.740 1.00 0.22 C ATOM 120 C GLY A 38 -2.512 -7.033 1.655 1.00 0.27 C ATOM 121 O GLY A 38 -3.739 -7.095 1.632 1.00 0.42 O ATOM 0 H GLY A 38 -0.123 -6.737 0.022 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.137 -7.914 -0.256 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.746 -8.951 1.102 1.00 0.22 H new ATOM 125 N LYS A 39 -1.844 -6.217 2.472 1.00 0.25 N ATOM 126 CA LYS A 39 -2.527 -5.313 3.372 1.00 0.33 C ATOM 127 C LYS A 39 -3.515 -4.435 2.613 1.00 0.21 C ATOM 128 O LYS A 39 -3.130 -3.676 1.725 1.00 0.25 O ATOM 129 CB LYS A 39 -1.503 -4.443 4.096 1.00 0.53 C ATOM 130 CG LYS A 39 -2.014 -3.897 5.404 1.00 1.04 C ATOM 131 CD LYS A 39 -2.340 -5.029 6.356 1.00 1.29 C ATOM 132 CE LYS A 39 -3.077 -4.546 7.597 1.00 1.88 C ATOM 133 NZ LYS A 39 -3.549 -5.685 8.429 1.00 2.21 N ATOM 0 H LYS A 39 -0.826 -6.171 2.522 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.085 -5.901 4.100 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.602 -5.029 4.280 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.217 -3.613 3.449 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.265 -3.242 5.850 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.904 -3.292 5.230 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.950 -5.771 5.840 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -1.417 -5.527 6.655 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -2.418 -3.911 8.189 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -3.928 -3.933 7.300 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -4.047 -5.320 9.266 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -4.197 -6.277 7.871 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -2.734 -6.255 8.732 1.00 2.21 H new ATOM 147 N ALA A 40 -4.784 -4.548 2.968 1.00 0.25 N ATOM 148 CA ALA A 40 -5.835 -3.809 2.296 1.00 0.28 C ATOM 149 C ALA A 40 -6.350 -2.671 3.163 1.00 0.26 C ATOM 150 O ALA A 40 -6.830 -2.891 4.277 1.00 0.48 O ATOM 151 CB ALA A 40 -6.979 -4.741 1.920 1.00 0.49 C ATOM 0 H ALA A 40 -5.111 -5.150 3.724 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.414 -3.378 1.388 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.761 -4.173 1.416 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.610 -5.520 1.253 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.387 -5.199 2.821 1.00 0.49 H new ATOM 157 N PHE A 41 -6.233 -1.457 2.656 1.00 0.28 N ATOM 158 CA PHE A 41 -6.779 -0.289 3.325 1.00 0.34 C ATOM 159 C PHE A 41 -8.010 0.191 2.580 1.00 0.42 C ATOM 160 O PHE A 41 -8.029 0.214 1.350 1.00 0.52 O ATOM 161 CB PHE A 41 -5.739 0.832 3.405 1.00 0.40 C ATOM 162 CG PHE A 41 -4.643 0.559 4.391 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.807 0.870 5.730 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.448 -0.003 3.979 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.802 0.620 6.641 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.439 -0.257 4.884 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.616 0.057 6.216 1.00 0.48 C ATOM 0 H PHE A 41 -5.760 -1.253 1.775 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.055 -0.566 4.343 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.301 0.982 2.418 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.238 1.762 3.677 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.733 1.314 6.065 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.304 -0.246 2.937 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.943 0.864 7.684 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.512 -0.701 4.551 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.826 -0.138 6.926 1.00 0.48 H new ATOM 177 N THR A 42 -9.038 0.561 3.333 1.00 0.50 N ATOM 178 CA THR A 42 -10.309 0.977 2.760 1.00 0.60 C ATOM 179 C THR A 42 -10.154 2.273 1.965 1.00 0.49 C ATOM 180 O THR A 42 -10.974 2.580 1.095 1.00 0.57 O ATOM 181 CB THR A 42 -11.395 1.142 3.850 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.675 1.375 3.246 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.055 2.285 4.800 1.00 1.72 C ATOM 0 H THR A 42 -9.014 0.581 4.353 1.00 0.50 H new ATOM 0 HA THR A 42 -10.631 0.189 2.079 1.00 0.60 H new ATOM 0 HB THR A 42 -11.432 0.218 4.426 1.00 0.79 H new ATOM 0 HG1 THR A 42 -13.353 1.476 3.946 1.00 1.26 H new ATOM 0 HG21 THR A 42 -11.837 2.376 5.554 1.00 1.72 H new ATOM 0 HG22 THR A 42 -10.102 2.081 5.288 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.983 3.216 4.238 1.00 1.72 H new ATOM 191 N GLN A 43 -9.106 3.030 2.258 1.00 0.40 N ATOM 192 CA GLN A 43 -8.796 4.210 1.474 1.00 0.35 C ATOM 193 C GLN A 43 -7.509 3.974 0.693 1.00 0.27 C ATOM 194 O GLN A 43 -6.441 3.756 1.274 1.00 0.22 O ATOM 195 CB GLN A 43 -8.668 5.434 2.379 1.00 0.42 C ATOM 196 CG GLN A 43 -8.790 6.754 1.640 1.00 1.19 C ATOM 197 CD GLN A 43 -8.810 7.941 2.582 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.247 7.834 3.728 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.359 9.084 2.100 1.00 2.49 N ATOM 0 H GLN A 43 -8.462 2.848 3.028 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.606 4.400 0.770 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -9.437 5.387 3.150 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.704 5.400 2.887 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -7.956 6.858 0.946 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.702 6.751 1.044 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -8.005 9.130 1.145 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.364 9.921 2.683 1.00 2.49 H new ATOM 208 N ALA A 44 -7.628 4.031 -0.629 1.00 0.33 N ATOM 209 CA ALA A 44 -6.539 3.682 -1.535 1.00 0.33 C ATOM 210 C ALA A 44 -5.347 4.594 -1.372 1.00 0.22 C ATOM 211 O ALA A 44 -4.212 4.141 -1.416 1.00 0.21 O ATOM 212 CB ALA A 44 -7.028 3.705 -2.974 1.00 0.50 C ATOM 0 H ALA A 44 -8.483 4.321 -1.103 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.212 2.674 -1.279 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.207 3.443 -3.641 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -7.838 2.985 -3.095 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.391 4.703 -3.219 1.00 0.50 H new ATOM 218 N SER A 45 -5.592 5.870 -1.160 1.00 0.25 N ATOM 219 CA SER A 45 -4.501 6.820 -1.081 1.00 0.26 C ATOM 220 C SER A 45 -3.710 6.665 0.218 1.00 0.22 C ATOM 221 O SER A 45 -2.512 6.961 0.257 1.00 0.28 O ATOM 222 CB SER A 45 -5.034 8.247 -1.248 1.00 0.43 C ATOM 223 OG SER A 45 -4.006 9.214 -1.116 1.00 1.29 O ATOM 0 H SER A 45 -6.523 6.270 -1.041 1.00 0.25 H new ATOM 0 HA SER A 45 -3.808 6.613 -1.896 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.503 8.347 -2.227 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.807 8.435 -0.503 1.00 0.43 H new ATOM 0 HG SER A 45 -4.384 10.111 -1.230 1.00 1.29 H new ATOM 229 N SER A 46 -4.363 6.193 1.269 1.00 0.23 N ATOM 230 CA SER A 46 -3.656 5.854 2.492 1.00 0.29 C ATOM 231 C SER A 46 -2.718 4.699 2.181 1.00 0.24 C ATOM 232 O SER A 46 -1.549 4.685 2.578 1.00 0.33 O ATOM 233 CB SER A 46 -4.645 5.468 3.601 1.00 0.37 C ATOM 234 OG SER A 46 -3.998 5.351 4.857 1.00 1.13 O ATOM 0 H SER A 46 -5.371 6.038 1.299 1.00 0.23 H new ATOM 0 HA SER A 46 -3.089 6.713 2.850 1.00 0.29 H new ATOM 0 HB2 SER A 46 -5.433 6.219 3.665 1.00 0.37 H new ATOM 0 HB3 SER A 46 -5.125 4.523 3.349 1.00 0.37 H new ATOM 0 HG SER A 46 -4.655 5.106 5.542 1.00 1.13 H new ATOM 240 N LEU A 47 -3.242 3.756 1.408 1.00 0.16 N ATOM 241 CA LEU A 47 -2.490 2.592 0.981 1.00 0.23 C ATOM 242 C LEU A 47 -1.274 2.982 0.155 1.00 0.21 C ATOM 243 O LEU A 47 -0.227 2.362 0.269 1.00 0.20 O ATOM 244 CB LEU A 47 -3.363 1.677 0.138 1.00 0.30 C ATOM 245 CG LEU A 47 -2.643 0.411 -0.344 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.099 -0.377 0.836 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.553 -0.470 -1.172 1.00 0.94 C ATOM 0 H LEU A 47 -4.201 3.780 1.061 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.160 2.078 1.884 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.238 1.388 0.719 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.725 2.231 -0.728 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.815 0.731 -0.976 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.592 -1.271 0.474 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.393 0.240 1.392 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -2.921 -0.666 1.490 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.007 -1.356 -1.495 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.412 -0.772 -0.572 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.897 0.082 -2.046 1.00 0.94 H new ATOM 259 N ILE A 48 -1.432 3.986 -0.695 1.00 0.24 N ATOM 260 CA ILE A 48 -0.363 4.409 -1.596 1.00 0.26 C ATOM 261 C ILE A 48 0.924 4.698 -0.829 1.00 0.24 C ATOM 262 O ILE A 48 2.011 4.286 -1.242 1.00 0.24 O ATOM 263 CB ILE A 48 -0.781 5.653 -2.405 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.140 5.401 -3.067 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.274 5.993 -3.450 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.131 4.277 -4.080 1.00 0.89 C ATOM 0 H ILE A 48 -2.293 4.527 -0.782 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.177 3.587 -2.288 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.869 6.504 -1.730 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.873 5.173 -2.293 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.469 6.317 -3.558 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.040 6.874 -4.010 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.224 6.197 -2.955 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.394 5.152 -4.133 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.129 4.161 -4.504 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.424 4.510 -4.876 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.834 3.349 -3.591 1.00 0.89 H new ATOM 278 N ALA A 49 0.799 5.379 0.303 1.00 0.26 N ATOM 279 CA ALA A 49 1.961 5.659 1.134 1.00 0.29 C ATOM 280 C ALA A 49 2.555 4.353 1.652 1.00 0.23 C ATOM 281 O ALA A 49 3.770 4.150 1.639 1.00 0.24 O ATOM 282 CB ALA A 49 1.583 6.570 2.291 1.00 0.36 C ATOM 0 H ALA A 49 -0.083 5.743 0.663 1.00 0.26 H new ATOM 0 HA ALA A 49 2.710 6.171 0.530 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.464 6.768 2.901 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.193 7.510 1.901 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.821 6.086 2.901 1.00 0.36 H new ATOM 288 N HIS A 50 1.667 3.468 2.083 1.00 0.20 N ATOM 289 CA HIS A 50 2.039 2.154 2.592 1.00 0.17 C ATOM 290 C HIS A 50 2.713 1.304 1.508 1.00 0.13 C ATOM 291 O HIS A 50 3.716 0.646 1.762 1.00 0.15 O ATOM 292 CB HIS A 50 0.782 1.448 3.129 1.00 0.19 C ATOM 293 CG HIS A 50 0.955 -0.011 3.429 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.088 -0.525 4.694 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.995 -1.072 2.588 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.201 -1.850 4.594 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.153 -2.240 3.328 1.00 0.32 N ATOM 0 H HIS A 50 0.662 3.642 2.090 1.00 0.20 H new ATOM 0 HA HIS A 50 2.761 2.281 3.399 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.459 1.955 4.038 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.020 1.561 2.399 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.099 0.013 5.561 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.917 -1.020 1.512 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.317 -2.518 5.435 1.00 0.37 H new ATOM 305 N VAL A 51 2.152 1.307 0.307 1.00 0.13 N ATOM 306 CA VAL A 51 2.656 0.460 -0.763 1.00 0.14 C ATOM 307 C VAL A 51 4.048 0.915 -1.207 1.00 0.15 C ATOM 308 O VAL A 51 4.847 0.112 -1.696 1.00 0.17 O ATOM 309 CB VAL A 51 1.681 0.401 -1.965 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.806 1.623 -2.864 1.00 0.20 C ATOM 311 CG2 VAL A 51 1.882 -0.884 -2.755 1.00 0.20 C ATOM 0 H VAL A 51 1.351 1.884 0.050 1.00 0.13 H new ATOM 0 HA VAL A 51 2.736 -0.552 -0.365 1.00 0.14 H new ATOM 0 HB VAL A 51 0.667 0.405 -1.564 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.104 1.538 -3.693 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.582 2.522 -2.289 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.822 1.685 -3.254 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.188 -0.907 -3.595 1.00 0.20 H new ATOM 0 HG22 VAL A 51 2.905 -0.925 -3.128 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.697 -1.742 -2.108 1.00 0.20 H new ATOM 321 N ARG A 52 4.335 2.205 -1.016 1.00 0.16 N ATOM 322 CA ARG A 52 5.634 2.772 -1.379 1.00 0.20 C ATOM 323 C ARG A 52 6.753 2.180 -0.517 1.00 0.18 C ATOM 324 O ARG A 52 7.931 2.268 -0.859 1.00 0.24 O ATOM 325 CB ARG A 52 5.617 4.294 -1.222 1.00 0.29 C ATOM 326 CG ARG A 52 6.816 4.980 -1.861 1.00 0.63 C ATOM 327 CD ARG A 52 6.817 6.477 -1.613 1.00 1.32 C ATOM 328 NE ARG A 52 7.776 7.162 -2.479 1.00 2.19 N ATOM 329 CZ ARG A 52 8.054 8.460 -2.412 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.598 9.196 -1.408 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.845 9.007 -3.329 1.00 4.10 N ATOM 0 H ARG A 52 3.683 2.877 -0.611 1.00 0.16 H new ATOM 0 HA ARG A 52 5.826 2.520 -2.422 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.703 4.688 -1.666 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.588 4.542 -0.161 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.734 4.547 -1.465 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.812 4.791 -2.934 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.818 6.877 -1.787 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.062 6.674 -0.569 1.00 1.32 H new ATOM 0 HE ARG A 52 8.264 6.606 -3.181 1.00 2.19 H new ATOM 0 HH11 ARG A 52 7.029 8.767 -0.679 1.00 3.46 H new ATOM 0 HH12 ARG A 52 7.817 10.191 -1.365 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.233 8.432 -4.076 1.00 4.10 H new ATOM 0 HH22 ARG A 52 9.064 10.002 -3.286 1.00 4.10 H new ATOM 345 N GLN A 53 6.372 1.561 0.593 1.00 0.18 N ATOM 346 CA GLN A 53 7.298 0.975 1.522 1.00 0.24 C ATOM 347 C GLN A 53 8.063 -0.173 0.873 1.00 0.29 C ATOM 348 O GLN A 53 9.256 -0.355 1.108 1.00 0.40 O ATOM 349 CB GLN A 53 6.489 0.476 2.712 1.00 0.33 C ATOM 350 CG GLN A 53 7.086 -0.720 3.392 1.00 0.81 C ATOM 351 CD GLN A 53 6.110 -1.418 4.317 1.00 1.20 C ATOM 352 OE1 GLN A 53 4.903 -1.420 4.075 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.622 -2.021 5.377 1.00 1.91 N ATOM 0 H GLN A 53 5.395 1.457 0.867 1.00 0.18 H new ATOM 0 HA GLN A 53 8.036 1.711 1.841 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.392 1.284 3.437 1.00 0.33 H new ATOM 0 HB3 GLN A 53 5.483 0.226 2.376 1.00 0.33 H new ATOM 0 HG2 GLN A 53 7.432 -1.426 2.637 1.00 0.81 H new ATOM 0 HG3 GLN A 53 7.961 -0.409 3.963 1.00 0.81 H new ATOM 0 HE21 GLN A 53 7.628 -1.996 5.542 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.011 -2.511 6.030 1.00 1.91 H new ATOM 362 N HIS A 54 7.369 -0.926 0.033 1.00 0.29 N ATOM 363 CA HIS A 54 7.938 -2.124 -0.565 1.00 0.40 C ATOM 364 C HIS A 54 8.698 -1.781 -1.842 1.00 0.49 C ATOM 365 O HIS A 54 9.493 -2.582 -2.339 1.00 0.63 O ATOM 366 CB HIS A 54 6.837 -3.143 -0.879 1.00 0.42 C ATOM 367 CG HIS A 54 5.958 -3.492 0.289 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.042 -4.670 1.001 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.932 -2.800 0.840 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.075 -4.657 1.935 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.381 -3.542 1.876 1.00 0.37 N ATOM 0 H HIS A 54 6.409 -0.728 -0.250 1.00 0.29 H new ATOM 0 HA HIS A 54 8.633 -2.560 0.153 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.213 -2.749 -1.682 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.300 -4.056 -1.254 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.718 -5.418 0.846 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.595 -1.824 0.523 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.893 -5.455 2.639 1.00 0.41 H new ATOM 379 N THR A 55 8.451 -0.594 -2.374 1.00 0.52 N ATOM 380 CA THR A 55 9.102 -0.173 -3.607 1.00 0.70 C ATOM 381 C THR A 55 10.293 0.739 -3.320 1.00 0.93 C ATOM 382 O THR A 55 11.295 0.725 -4.039 1.00 1.29 O ATOM 383 CB THR A 55 8.111 0.533 -4.553 1.00 0.88 C ATOM 384 OG1 THR A 55 7.269 1.424 -3.807 1.00 1.18 O ATOM 385 CG2 THR A 55 7.254 -0.481 -5.293 1.00 1.63 C ATOM 0 H THR A 55 7.809 0.091 -1.976 1.00 0.52 H new ATOM 0 HA THR A 55 9.466 -1.073 -4.101 1.00 0.70 H new ATOM 0 HB THR A 55 8.685 1.103 -5.284 1.00 0.88 H new ATOM 0 HG1 THR A 55 6.332 1.157 -3.917 1.00 1.18 H new ATOM 0 HG21 THR A 55 6.562 0.041 -5.954 1.00 1.63 H new ATOM 0 HG22 THR A 55 7.894 -1.137 -5.882 1.00 1.63 H new ATOM 0 HG23 THR A 55 6.690 -1.075 -4.574 1.00 1.63 H new ATOM 393 N GLY A 56 10.177 1.526 -2.262 1.00 1.02 N ATOM 394 CA GLY A 56 11.255 2.394 -1.845 1.00 1.44 C ATOM 395 C GLY A 56 10.877 3.847 -1.938 1.00 1.76 C ATOM 396 O GLY A 56 9.905 4.209 -2.604 1.00 2.33 O ATOM 0 H GLY A 56 9.342 1.578 -1.678 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.535 2.157 -0.818 1.00 1.44 H new ATOM 0 HA3 GLY A 56 12.132 2.207 -2.465 1.00 1.44 H new ATOM 400 N GLU A 57 11.657 4.677 -1.288 1.00 2.20 N ATOM 401 CA GLU A 57 11.366 6.087 -1.198 1.00 2.95 C ATOM 402 C GLU A 57 12.425 6.909 -1.901 1.00 3.88 C ATOM 403 O GLU A 57 13.564 7.014 -1.439 1.00 4.16 O ATOM 404 CB GLU A 57 11.293 6.486 0.257 1.00 3.08 C ATOM 405 CG GLU A 57 10.061 5.978 0.972 1.00 3.47 C ATOM 406 CD GLU A 57 9.998 6.450 2.405 1.00 3.95 C ATOM 407 OE1 GLU A 57 10.594 5.796 3.285 1.00 4.44 O ATOM 408 OE2 GLU A 57 9.365 7.496 2.658 1.00 4.20 O ATOM 0 H GLU A 57 12.511 4.394 -0.807 1.00 2.20 H new ATOM 0 HA GLU A 57 10.411 6.278 -1.687 1.00 2.95 H new ATOM 0 HB2 GLU A 57 12.179 6.112 0.771 1.00 3.08 H new ATOM 0 HB3 GLU A 57 11.319 7.573 0.327 1.00 3.08 H new ATOM 0 HG2 GLU A 57 9.170 6.314 0.441 1.00 3.47 H new ATOM 0 HG3 GLU A 57 10.053 4.888 0.949 1.00 3.47 H new ATOM 415 N LYS A 58 12.051 7.470 -3.025 1.00 4.76 N ATOM 416 CA LYS A 58 12.925 8.361 -3.759 1.00 5.91 C ATOM 417 C LYS A 58 12.617 9.802 -3.380 1.00 6.41 C ATOM 418 O LYS A 58 13.208 10.296 -2.402 1.00 6.49 O ATOM 419 CB LYS A 58 12.755 8.161 -5.266 1.00 6.82 C ATOM 420 CG LYS A 58 13.084 6.752 -5.738 1.00 7.15 C ATOM 421 CD LYS A 58 14.520 6.369 -5.417 1.00 8.13 C ATOM 422 CE LYS A 58 15.519 7.274 -6.125 1.00 8.58 C ATOM 423 NZ LYS A 58 15.451 7.136 -7.606 1.00 8.74 N ATOM 0 H LYS A 58 11.139 7.325 -3.457 1.00 4.76 H new ATOM 0 HA LYS A 58 13.959 8.134 -3.501 1.00 5.91 H new ATOM 0 HB2 LYS A 58 11.727 8.396 -5.541 1.00 6.82 H new ATOM 0 HB3 LYS A 58 13.395 8.869 -5.792 1.00 6.82 H new ATOM 0 HG2 LYS A 58 12.405 6.043 -5.266 1.00 7.15 H new ATOM 0 HG3 LYS A 58 12.921 6.682 -6.813 1.00 7.15 H new ATOM 0 HD2 LYS A 58 14.679 6.425 -4.340 1.00 8.13 H new ATOM 0 HD3 LYS A 58 14.695 5.334 -5.712 1.00 8.13 H new ATOM 0 HE2 LYS A 58 15.327 8.311 -5.849 1.00 8.58 H new ATOM 0 HE3 LYS A 58 16.527 7.036 -5.785 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 16.254 7.636 -8.038 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 15.491 6.129 -7.863 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 14.560 7.546 -7.952 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.393 -3.499 2.174 1.00 0.30 ZN