USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 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+ -168:sc= -0.0289 (180deg=-0.197) USER MOD Single : A 32 CYS SG : rot -170:sc= -0.596 USER MOD Single : A 33 GLN : amide:sc= -1.71! K(o=-1.7!,f=-0.069) USER MOD Single : A 36 MET CE :methyl -112:sc= 0 (180deg=-2.03!) USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.0814 (180deg=-0.508) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.886 K(o=-0.89,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0079 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.826 K(o=-0.83,f=-0.062) USER MOD Single : A 55 THR OG1 : rot 26:sc= 0.596 USER MOD Single : A 58 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0699) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.279 0.329 -6.162 1.00 3.38 N ATOM 2 CA LYS A 30 -12.464 -0.908 -6.161 1.00 2.96 C ATOM 3 C LYS A 30 -11.546 -0.930 -4.949 1.00 2.48 C ATOM 4 O LYS A 30 -10.931 0.083 -4.614 1.00 2.40 O ATOM 5 CB LYS A 30 -11.623 -1.004 -7.438 1.00 3.09 C ATOM 6 CG LYS A 30 -12.442 -1.160 -8.711 1.00 3.28 C ATOM 7 CD LYS A 30 -13.260 -2.444 -8.705 1.00 3.55 C ATOM 8 CE LYS A 30 -12.379 -3.684 -8.680 1.00 4.06 C ATOM 9 NZ LYS A 30 -11.473 -3.758 -9.857 1.00 4.57 N ATOM 0 HA LYS A 30 -13.142 -1.761 -6.119 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -11.007 -0.109 -7.523 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -10.943 -1.852 -7.350 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -13.109 -0.305 -8.821 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -11.776 -1.158 -9.574 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -13.918 -2.450 -7.836 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -13.898 -2.471 -9.588 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -11.785 -3.686 -7.766 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -13.008 -4.573 -8.653 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -11.044 -4.704 -9.906 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -12.017 -3.579 -10.725 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -10.724 -3.042 -9.764 1.00 4.57 H new ATOM 23 N PRO A 31 -11.451 -2.082 -4.264 1.00 2.31 N ATOM 24 CA PRO A 31 -10.547 -2.254 -3.127 1.00 1.94 C ATOM 25 C PRO A 31 -9.095 -2.106 -3.550 1.00 1.54 C ATOM 26 O PRO A 31 -8.696 -2.609 -4.602 1.00 1.63 O ATOM 27 CB PRO A 31 -10.812 -3.689 -2.654 1.00 2.13 C ATOM 28 CG PRO A 31 -12.124 -4.058 -3.248 1.00 2.69 C ATOM 29 CD PRO A 31 -12.216 -3.305 -4.542 1.00 2.66 C ATOM 0 HA PRO A 31 -10.718 -1.507 -2.352 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.025 -4.365 -2.987 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -10.842 -3.746 -1.566 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -12.188 -5.133 -3.416 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -12.944 -3.790 -2.581 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -11.788 -3.870 -5.370 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.250 -3.084 -4.808 1.00 2.66 H new ATOM 37 N CYS A 32 -8.311 -1.421 -2.737 1.00 1.28 N ATOM 38 CA CYS A 32 -6.916 -1.190 -3.060 1.00 1.03 C ATOM 39 C CYS A 32 -6.024 -2.021 -2.146 1.00 0.73 C ATOM 40 O CYS A 32 -6.056 -1.869 -0.925 1.00 0.77 O ATOM 41 CB CYS A 32 -6.579 0.298 -2.926 1.00 1.23 C ATOM 42 SG CYS A 32 -4.964 0.754 -3.598 1.00 2.13 S ATOM 0 H CYS A 32 -8.616 -1.017 -1.852 1.00 1.28 H new ATOM 0 HA CYS A 32 -6.739 -1.493 -4.092 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -7.349 0.881 -3.432 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -6.613 0.573 -1.872 1.00 1.23 H new ATOM 0 HG CYS A 32 -4.680 1.975 -3.255 1.00 2.13 H new ATOM 48 N GLN A 33 -5.240 -2.903 -2.748 1.00 0.59 N ATOM 49 CA GLN A 33 -4.369 -3.800 -2.004 1.00 0.41 C ATOM 50 C GLN A 33 -2.910 -3.406 -2.149 1.00 0.31 C ATOM 51 O GLN A 33 -2.459 -3.003 -3.223 1.00 0.38 O ATOM 52 CB GLN A 33 -4.542 -5.239 -2.493 1.00 0.55 C ATOM 53 CG GLN A 33 -5.793 -5.928 -1.982 1.00 0.81 C ATOM 54 CD GLN A 33 -6.044 -7.254 -2.674 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.598 -8.183 -2.086 1.00 2.06 O ATOM 56 NE2 GLN A 33 -5.637 -7.354 -3.930 1.00 2.12 N ATOM 0 H GLN A 33 -5.190 -3.017 -3.760 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.652 -3.727 -0.954 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.561 -5.240 -3.583 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.672 -5.820 -2.189 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.701 -6.093 -0.908 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.652 -5.274 -2.132 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -5.182 -6.562 -4.383 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -5.779 -8.223 -4.444 1.00 2.12 H new ATOM 65 N CYS A 34 -2.183 -3.519 -1.057 1.00 0.22 N ATOM 66 CA CYS A 34 -0.741 -3.435 -1.089 1.00 0.19 C ATOM 67 C CYS A 34 -0.214 -4.679 -1.779 1.00 0.20 C ATOM 68 O CYS A 34 0.039 -5.674 -1.117 1.00 0.21 O ATOM 69 CB CYS A 34 -0.208 -3.400 0.336 1.00 0.18 C ATOM 70 SG CYS A 34 1.533 -2.972 0.503 1.00 0.30 S ATOM 0 H CYS A 34 -2.574 -3.671 -0.127 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.425 -2.536 -1.618 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.797 -2.683 0.908 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.369 -4.378 0.789 1.00 0.18 H new ATOM 75 N VAL A 35 -0.057 -4.620 -3.099 1.00 0.28 N ATOM 76 CA VAL A 35 0.309 -5.794 -3.902 1.00 0.33 C ATOM 77 C VAL A 35 1.491 -6.558 -3.297 1.00 0.28 C ATOM 78 O VAL A 35 1.592 -7.776 -3.428 1.00 0.37 O ATOM 79 CB VAL A 35 0.659 -5.391 -5.354 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.901 -6.623 -6.217 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.442 -4.527 -5.954 1.00 1.55 C ATOM 0 H VAL A 35 -0.178 -3.766 -3.643 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.563 -6.448 -3.906 1.00 0.33 H new ATOM 0 HB VAL A 35 1.579 -4.807 -5.329 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.145 -6.313 -7.233 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.729 -7.199 -5.804 1.00 1.36 H new ATOM 0 HG13 VAL A 35 0.002 -7.239 -6.232 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.175 -4.255 -6.975 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -1.379 -5.084 -5.960 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.561 -3.623 -5.357 1.00 1.55 H new ATOM 91 N MET A 36 2.365 -5.836 -2.615 1.00 0.24 N ATOM 92 CA MET A 36 3.554 -6.425 -2.022 1.00 0.27 C ATOM 93 C MET A 36 3.225 -7.352 -0.849 1.00 0.24 C ATOM 94 O MET A 36 3.845 -8.403 -0.712 1.00 0.34 O ATOM 95 CB MET A 36 4.523 -5.332 -1.570 1.00 0.34 C ATOM 96 CG MET A 36 5.209 -4.595 -2.716 1.00 0.86 C ATOM 97 SD MET A 36 4.049 -3.758 -3.814 1.00 1.19 S ATOM 98 CE MET A 36 5.175 -2.962 -4.953 1.00 2.01 C ATOM 0 H MET A 36 2.272 -4.833 -2.458 1.00 0.24 H new ATOM 0 HA MET A 36 4.026 -7.033 -2.794 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.980 -4.609 -0.961 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.285 -5.778 -0.931 1.00 0.34 H new ATOM 0 HG2 MET A 36 5.904 -3.863 -2.305 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.800 -5.305 -3.295 1.00 0.86 H new ATOM 0 HE1 MET A 36 5.129 -1.882 -4.815 1.00 2.01 H new ATOM 0 HE2 MET A 36 6.191 -3.309 -4.763 1.00 2.01 H new ATOM 0 HE3 MET A 36 4.892 -3.209 -5.976 1.00 2.01 H new ATOM 108 N CYS A 37 2.265 -6.985 0.005 1.00 0.16 N ATOM 109 CA CYS A 37 1.984 -7.819 1.174 1.00 0.17 C ATOM 110 C CYS A 37 0.536 -8.330 1.186 1.00 0.18 C ATOM 111 O CYS A 37 0.231 -9.343 1.819 1.00 0.36 O ATOM 112 CB CYS A 37 2.320 -7.064 2.467 1.00 0.21 C ATOM 113 SG CYS A 37 1.196 -5.712 2.872 1.00 0.23 S ATOM 0 H CYS A 37 1.689 -6.148 -0.085 1.00 0.16 H new ATOM 0 HA CYS A 37 2.625 -8.698 1.112 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.324 -7.774 3.294 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.331 -6.664 2.385 1.00 0.21 H new ATOM 118 N GLY A 38 -0.343 -7.638 0.473 1.00 0.14 N ATOM 119 CA GLY A 38 -1.728 -8.062 0.360 1.00 0.22 C ATOM 120 C GLY A 38 -2.666 -7.286 1.264 1.00 0.27 C ATOM 121 O GLY A 38 -3.886 -7.435 1.172 1.00 0.42 O ATOM 0 H GLY A 38 -0.120 -6.782 -0.034 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.053 -7.948 -0.674 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.797 -9.123 0.600 1.00 0.22 H new ATOM 125 N LYS A 39 -2.110 -6.450 2.129 1.00 0.25 N ATOM 126 CA LYS A 39 -2.923 -5.688 3.068 1.00 0.33 C ATOM 127 C LYS A 39 -3.665 -4.563 2.363 1.00 0.21 C ATOM 128 O LYS A 39 -3.068 -3.784 1.620 1.00 0.25 O ATOM 129 CB LYS A 39 -2.063 -5.116 4.202 1.00 0.53 C ATOM 130 CG LYS A 39 -1.953 -6.028 5.411 1.00 1.04 C ATOM 131 CD LYS A 39 -1.328 -7.366 5.062 1.00 1.29 C ATOM 132 CE LYS A 39 -1.379 -8.317 6.241 1.00 1.88 C ATOM 133 NZ LYS A 39 -2.775 -8.599 6.668 1.00 2.21 N ATOM 0 H LYS A 39 -1.106 -6.282 2.201 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.655 -6.373 3.496 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.063 -4.914 3.819 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.483 -4.161 4.517 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.355 -5.539 6.180 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.945 -6.191 5.833 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.853 -7.805 4.214 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.293 -7.218 4.755 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.885 -9.252 5.975 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -0.824 -7.890 7.076 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -2.800 -9.487 7.209 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -3.119 -7.820 7.265 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -3.383 -8.687 5.829 1.00 2.21 H new ATOM 147 N ALA A 40 -4.966 -4.500 2.591 1.00 0.25 N ATOM 148 CA ALA A 40 -5.798 -3.450 2.027 1.00 0.28 C ATOM 149 C ALA A 40 -6.323 -2.548 3.136 1.00 0.26 C ATOM 150 O ALA A 40 -6.788 -3.037 4.165 1.00 0.48 O ATOM 151 CB ALA A 40 -6.951 -4.056 1.243 1.00 0.49 C ATOM 0 H ALA A 40 -5.473 -5.171 3.169 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.195 -2.850 1.345 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.566 -3.259 0.826 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.557 -4.671 0.434 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.557 -4.673 1.906 1.00 0.49 H new ATOM 157 N PHE A 41 -6.240 -1.241 2.937 1.00 0.28 N ATOM 158 CA PHE A 41 -6.682 -0.292 3.953 1.00 0.34 C ATOM 159 C PHE A 41 -7.992 0.368 3.556 1.00 0.42 C ATOM 160 O PHE A 41 -8.477 0.171 2.441 1.00 0.52 O ATOM 161 CB PHE A 41 -5.618 0.775 4.206 1.00 0.40 C ATOM 162 CG PHE A 41 -4.386 0.242 4.873 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.394 -0.060 6.223 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.219 0.048 4.151 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.259 -0.547 6.842 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.083 -0.440 4.766 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.105 -0.755 6.104 1.00 0.48 C ATOM 0 H PHE A 41 -5.873 -0.813 2.087 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.842 -0.853 4.874 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.339 1.232 3.256 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.045 1.564 4.826 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.296 0.086 6.798 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.198 0.281 3.097 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.271 -0.765 7.900 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.176 -0.574 4.195 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.225 -1.164 6.579 1.00 0.48 H new ATOM 177 N THR A 42 -8.552 1.150 4.463 1.00 0.50 N ATOM 178 CA THR A 42 -9.809 1.837 4.215 1.00 0.60 C ATOM 179 C THR A 42 -9.620 2.954 3.189 1.00 0.49 C ATOM 180 O THR A 42 -10.451 3.151 2.303 1.00 0.57 O ATOM 181 CB THR A 42 -10.366 2.430 5.522 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.415 1.413 6.537 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.757 3.009 5.311 1.00 1.72 C ATOM 0 H THR A 42 -8.153 1.326 5.385 1.00 0.50 H new ATOM 0 HA THR A 42 -10.518 1.109 3.821 1.00 0.60 H new ATOM 0 HB THR A 42 -9.703 3.235 5.840 1.00 0.79 H new ATOM 0 HG1 THR A 42 -10.768 1.796 7.367 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.126 3.421 6.250 1.00 1.72 H new ATOM 0 HG22 THR A 42 -11.712 3.799 4.561 1.00 1.72 H new ATOM 0 HG23 THR A 42 -12.431 2.223 4.970 1.00 1.72 H new ATOM 191 N GLN A 43 -8.512 3.671 3.306 1.00 0.40 N ATOM 192 CA GLN A 43 -8.219 4.781 2.412 1.00 0.35 C ATOM 193 C GLN A 43 -7.216 4.357 1.345 1.00 0.27 C ATOM 194 O GLN A 43 -6.089 3.960 1.652 1.00 0.22 O ATOM 195 CB GLN A 43 -7.677 5.969 3.208 1.00 0.42 C ATOM 196 CG GLN A 43 -8.658 6.502 4.241 1.00 1.19 C ATOM 197 CD GLN A 43 -8.094 7.646 5.057 1.00 1.72 C ATOM 198 OE1 GLN A 43 -8.451 7.831 6.222 1.00 2.23 O ATOM 199 NE2 GLN A 43 -7.222 8.434 4.451 1.00 2.49 N ATOM 0 H GLN A 43 -7.798 3.503 4.015 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.142 5.082 1.917 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -6.757 5.670 3.711 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.416 6.771 2.517 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.564 6.836 3.735 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.947 5.693 4.911 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -6.952 8.248 3.485 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -6.820 9.228 4.949 1.00 2.49 H new ATOM 208 N ALA A 44 -7.649 4.460 0.091 1.00 0.33 N ATOM 209 CA ALA A 44 -6.859 4.040 -1.064 1.00 0.33 C ATOM 210 C ALA A 44 -5.522 4.759 -1.133 1.00 0.22 C ATOM 211 O ALA A 44 -4.506 4.147 -1.433 1.00 0.21 O ATOM 212 CB ALA A 44 -7.649 4.269 -2.345 1.00 0.50 C ATOM 0 H ALA A 44 -8.563 4.840 -0.154 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.649 2.976 -0.952 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -7.053 3.953 -3.201 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.572 3.690 -2.312 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.889 5.328 -2.440 1.00 0.50 H new ATOM 218 N SER A 45 -5.510 6.046 -0.837 1.00 0.25 N ATOM 219 CA SER A 45 -4.284 6.818 -0.944 1.00 0.26 C ATOM 220 C SER A 45 -3.333 6.505 0.204 1.00 0.22 C ATOM 221 O SER A 45 -2.112 6.517 0.032 1.00 0.28 O ATOM 222 CB SER A 45 -4.611 8.310 -0.991 1.00 0.43 C ATOM 223 OG SER A 45 -5.483 8.664 0.073 1.00 1.29 O ATOM 0 H SER A 45 -6.324 6.574 -0.524 1.00 0.25 H new ATOM 0 HA SER A 45 -3.780 6.540 -1.870 1.00 0.26 H new ATOM 0 HB2 SER A 45 -3.692 8.892 -0.924 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.075 8.556 -1.946 1.00 0.43 H new ATOM 0 HG SER A 45 -5.681 9.623 0.029 1.00 1.29 H new ATOM 229 N SER A 46 -3.896 6.215 1.369 1.00 0.23 N ATOM 230 CA SER A 46 -3.102 5.769 2.501 1.00 0.29 C ATOM 231 C SER A 46 -2.411 4.461 2.126 1.00 0.24 C ATOM 232 O SER A 46 -1.243 4.234 2.453 1.00 0.33 O ATOM 233 CB SER A 46 -3.996 5.579 3.732 1.00 0.37 C ATOM 234 OG SER A 46 -3.233 5.290 4.890 1.00 1.13 O ATOM 0 H SER A 46 -4.897 6.281 1.553 1.00 0.23 H new ATOM 0 HA SER A 46 -2.350 6.518 2.748 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.584 6.482 3.899 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.702 4.769 3.549 1.00 0.37 H new ATOM 0 HG SER A 46 -3.833 5.176 5.657 1.00 1.13 H new ATOM 240 N LEU A 47 -3.152 3.629 1.402 1.00 0.16 N ATOM 241 CA LEU A 47 -2.635 2.383 0.856 1.00 0.23 C ATOM 242 C LEU A 47 -1.448 2.667 -0.051 1.00 0.21 C ATOM 243 O LEU A 47 -0.379 2.090 0.116 1.00 0.20 O ATOM 244 CB LEU A 47 -3.747 1.692 0.056 1.00 0.30 C ATOM 245 CG LEU A 47 -3.510 0.222 -0.350 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.369 0.066 -1.346 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.255 -0.634 0.875 1.00 0.94 C ATOM 0 H LEU A 47 -4.132 3.802 1.177 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.307 1.735 1.669 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.664 1.737 0.643 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.920 2.270 -0.852 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.419 -0.118 -0.846 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.246 -0.988 -1.597 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.596 0.630 -2.251 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.447 0.444 -0.905 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.090 -1.667 0.569 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.373 -0.266 1.399 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.118 -0.586 1.539 1.00 0.94 H new ATOM 259 N ILE A 48 -1.662 3.545 -1.025 1.00 0.24 N ATOM 260 CA ILE A 48 -0.625 3.913 -1.985 1.00 0.26 C ATOM 261 C ILE A 48 0.652 4.356 -1.273 1.00 0.24 C ATOM 262 O ILE A 48 1.756 3.959 -1.648 1.00 0.24 O ATOM 263 CB ILE A 48 -1.101 5.047 -2.919 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.500 4.738 -3.468 1.00 0.35 C ATOM 265 CG2 ILE A 48 -0.113 5.249 -4.058 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.589 3.440 -4.243 1.00 0.89 C ATOM 0 H ILE A 48 -2.553 4.020 -1.172 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.415 3.025 -2.581 1.00 0.26 H new ATOM 0 HB ILE A 48 -1.154 5.970 -2.342 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -3.204 4.701 -2.637 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.813 5.557 -4.115 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.464 6.052 -4.706 1.00 0.39 H new ATOM 0 HG22 ILE A 48 0.863 5.512 -3.651 1.00 0.39 H new ATOM 0 HG23 ILE A 48 -0.029 4.328 -4.634 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.610 3.296 -4.596 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.912 3.479 -5.096 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.309 2.609 -3.595 1.00 0.89 H new ATOM 278 N ALA A 49 0.499 5.169 -0.238 1.00 0.26 N ATOM 279 CA ALA A 49 1.639 5.605 0.554 1.00 0.29 C ATOM 280 C ALA A 49 2.317 4.409 1.209 1.00 0.23 C ATOM 281 O ALA A 49 3.542 4.288 1.211 1.00 0.24 O ATOM 282 CB ALA A 49 1.193 6.605 1.606 1.00 0.36 C ATOM 0 H ALA A 49 -0.400 5.539 0.072 1.00 0.26 H new ATOM 0 HA ALA A 49 2.359 6.091 -0.105 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.054 6.924 2.193 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.745 7.471 1.118 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.459 6.139 2.263 1.00 0.36 H new ATOM 288 N HIS A 50 1.492 3.516 1.732 1.00 0.20 N ATOM 289 CA HIS A 50 1.949 2.312 2.408 1.00 0.17 C ATOM 290 C HIS A 50 2.674 1.368 1.446 1.00 0.13 C ATOM 291 O HIS A 50 3.699 0.786 1.796 1.00 0.15 O ATOM 292 CB HIS A 50 0.744 1.611 3.049 1.00 0.19 C ATOM 293 CG HIS A 50 1.012 0.211 3.506 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.356 -0.131 4.792 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.972 -0.948 2.805 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.515 -1.456 4.835 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.293 -2.007 3.645 1.00 0.32 N ATOM 0 H HIS A 50 0.477 3.607 1.699 1.00 0.20 H new ATOM 0 HA HIS A 50 2.665 2.593 3.181 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.408 2.200 3.902 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.076 1.595 2.331 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.470 0.513 5.575 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.728 -1.035 1.756 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.789 -2.009 5.722 1.00 0.37 H new ATOM 305 N VAL A 51 2.139 1.207 0.243 1.00 0.13 N ATOM 306 CA VAL A 51 2.714 0.271 -0.718 1.00 0.14 C ATOM 307 C VAL A 51 4.098 0.750 -1.169 1.00 0.15 C ATOM 308 O VAL A 51 4.976 -0.055 -1.488 1.00 0.17 O ATOM 309 CB VAL A 51 1.782 0.039 -1.935 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.768 1.229 -2.873 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.168 -1.228 -2.677 1.00 0.20 C ATOM 0 H VAL A 51 1.315 1.707 -0.090 1.00 0.13 H new ATOM 0 HA VAL A 51 2.824 -0.690 -0.215 1.00 0.14 H new ATOM 0 HB VAL A 51 0.770 -0.081 -1.549 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.102 1.024 -3.711 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.415 2.110 -2.337 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.776 1.410 -3.246 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.500 -1.370 -3.527 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.195 -1.143 -3.033 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.087 -2.082 -2.005 1.00 0.20 H new ATOM 321 N ARG A 52 4.290 2.067 -1.142 1.00 0.16 N ATOM 322 CA ARG A 52 5.559 2.683 -1.525 1.00 0.20 C ATOM 323 C ARG A 52 6.667 2.314 -0.531 1.00 0.18 C ATOM 324 O ARG A 52 7.858 2.389 -0.845 1.00 0.24 O ATOM 325 CB ARG A 52 5.364 4.210 -1.609 1.00 0.29 C ATOM 326 CG ARG A 52 6.585 4.996 -2.075 1.00 0.63 C ATOM 327 CD ARG A 52 7.517 5.343 -0.923 1.00 1.32 C ATOM 328 NE ARG A 52 8.711 6.057 -1.373 1.00 2.19 N ATOM 329 CZ ARG A 52 9.878 5.470 -1.638 1.00 3.12 C ATOM 330 NH1 ARG A 52 10.002 4.150 -1.566 1.00 3.46 N ATOM 331 NH2 ARG A 52 10.925 6.206 -1.983 1.00 4.10 N ATOM 0 H ARG A 52 3.574 2.735 -0.855 1.00 0.16 H new ATOM 0 HA ARG A 52 5.869 2.309 -2.501 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.537 4.418 -2.288 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.069 4.577 -0.626 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.129 4.413 -2.818 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.259 5.913 -2.566 1.00 0.63 H new ATOM 0 HD2 ARG A 52 6.982 5.955 -0.197 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.815 4.428 -0.411 1.00 1.32 H new ATOM 0 HE ARG A 52 8.647 7.068 -1.492 1.00 2.19 H new ATOM 0 HH11 ARG A 52 9.200 3.576 -1.306 1.00 3.46 H new ATOM 0 HH12 ARG A 52 10.899 3.710 -1.771 1.00 3.46 H new ATOM 0 HH21 ARG A 52 10.837 7.220 -2.045 1.00 4.10 H new ATOM 0 HH22 ARG A 52 11.819 5.758 -2.186 1.00 4.10 H new ATOM 345 N GLN A 53 6.269 1.887 0.659 1.00 0.18 N ATOM 346 CA GLN A 53 7.210 1.572 1.716 1.00 0.24 C ATOM 347 C GLN A 53 7.965 0.287 1.405 1.00 0.29 C ATOM 348 O GLN A 53 9.163 0.180 1.667 1.00 0.40 O ATOM 349 CB GLN A 53 6.466 1.437 3.035 1.00 0.33 C ATOM 350 CG GLN A 53 5.675 2.678 3.395 1.00 0.81 C ATOM 351 CD GLN A 53 6.543 3.918 3.537 1.00 1.20 C ATOM 352 OE1 GLN A 53 6.118 5.028 3.218 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.756 3.744 4.036 1.00 1.91 N ATOM 0 H GLN A 53 5.291 1.751 0.915 1.00 0.18 H new ATOM 0 HA GLN A 53 7.937 2.381 1.790 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.789 0.584 2.979 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.181 1.225 3.830 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.921 2.856 2.629 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.144 2.504 4.331 1.00 0.81 H new ATOM 0 HE21 GLN A 53 8.074 2.808 4.289 1.00 1.91 H new ATOM 0 HE22 GLN A 53 8.373 4.545 4.168 1.00 1.91 H new ATOM 362 N HIS A 54 7.260 -0.678 0.823 1.00 0.29 N ATOM 363 CA HIS A 54 7.864 -1.961 0.474 1.00 0.40 C ATOM 364 C HIS A 54 8.887 -1.785 -0.643 1.00 0.49 C ATOM 365 O HIS A 54 9.839 -2.557 -0.756 1.00 0.63 O ATOM 366 CB HIS A 54 6.805 -2.971 0.030 1.00 0.42 C ATOM 367 CG HIS A 54 5.879 -3.437 1.111 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.875 -4.719 1.619 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.853 -2.795 1.716 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.854 -4.812 2.486 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.200 -3.675 2.575 1.00 0.37 N ATOM 0 H HIS A 54 6.272 -0.597 0.583 1.00 0.29 H new ATOM 0 HA HIS A 54 8.360 -2.341 1.367 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.212 -2.525 -0.768 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.309 -3.839 -0.395 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.530 -5.463 1.379 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.583 -1.761 1.557 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.603 -5.705 3.039 1.00 0.41 H new ATOM 379 N THR A 55 8.686 -0.767 -1.467 1.00 0.52 N ATOM 380 CA THR A 55 9.601 -0.489 -2.563 1.00 0.70 C ATOM 381 C THR A 55 10.683 0.492 -2.127 1.00 0.93 C ATOM 382 O THR A 55 11.387 1.075 -2.951 1.00 1.29 O ATOM 383 CB THR A 55 8.854 0.052 -3.794 1.00 0.88 C ATOM 384 OG1 THR A 55 7.898 1.039 -3.394 1.00 1.18 O ATOM 385 CG2 THR A 55 8.147 -1.075 -4.525 1.00 1.63 C ATOM 0 H THR A 55 7.899 -0.122 -1.397 1.00 0.52 H new ATOM 0 HA THR A 55 10.075 -1.430 -2.843 1.00 0.70 H new ATOM 0 HB THR A 55 9.582 0.506 -4.466 1.00 0.88 H new ATOM 0 HG1 THR A 55 8.189 1.455 -2.556 1.00 1.18 H new ATOM 0 HG21 THR A 55 7.624 -0.674 -5.393 1.00 1.63 H new ATOM 0 HG22 THR A 55 8.880 -1.813 -4.852 1.00 1.63 H new ATOM 0 HG23 THR A 55 7.429 -1.549 -3.856 1.00 1.63 H new ATOM 393 N GLY A 56 10.793 0.672 -0.819 1.00 1.02 N ATOM 394 CA GLY A 56 11.845 1.487 -0.260 1.00 1.44 C ATOM 395 C GLY A 56 13.146 0.740 -0.172 1.00 1.76 C ATOM 396 O GLY A 56 14.026 0.886 -1.020 1.00 2.33 O ATOM 0 H GLY A 56 10.163 0.262 -0.130 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.979 2.378 -0.873 1.00 1.44 H new ATOM 0 HA3 GLY A 56 11.553 1.825 0.734 1.00 1.44 H new ATOM 400 N GLU A 57 13.257 -0.070 0.854 1.00 2.20 N ATOM 401 CA GLU A 57 14.483 -0.770 1.156 1.00 2.95 C ATOM 402 C GLU A 57 14.204 -2.244 1.426 1.00 3.88 C ATOM 403 O GLU A 57 13.047 -2.671 1.421 1.00 4.16 O ATOM 404 CB GLU A 57 15.114 -0.093 2.361 1.00 3.08 C ATOM 405 CG GLU A 57 15.823 1.202 2.025 1.00 3.47 C ATOM 406 CD GLU A 57 16.138 2.022 3.255 1.00 3.95 C ATOM 407 OE1 GLU A 57 15.240 2.740 3.740 1.00 4.20 O ATOM 408 OE2 GLU A 57 17.282 1.959 3.744 1.00 4.44 O ATOM 0 H GLU A 57 12.496 -0.263 1.506 1.00 2.20 H new ATOM 0 HA GLU A 57 15.169 -0.729 0.310 1.00 2.95 H new ATOM 0 HB2 GLU A 57 14.340 0.108 3.102 1.00 3.08 H new ATOM 0 HB3 GLU A 57 15.826 -0.778 2.821 1.00 3.08 H new ATOM 0 HG2 GLU A 57 16.748 0.979 1.493 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.201 1.789 1.350 1.00 3.47 H new ATOM 415 N LYS A 58 15.256 -3.015 1.649 1.00 4.76 N ATOM 416 CA LYS A 58 15.113 -4.425 1.980 1.00 5.91 C ATOM 417 C LYS A 58 15.235 -4.624 3.485 1.00 6.41 C ATOM 418 O LYS A 58 16.286 -4.249 4.047 1.00 6.49 O ATOM 419 CB LYS A 58 16.159 -5.275 1.250 1.00 6.82 C ATOM 420 CG LYS A 58 15.995 -5.292 -0.262 1.00 7.15 C ATOM 421 CD LYS A 58 17.046 -6.169 -0.922 1.00 8.13 C ATOM 422 CE LYS A 58 16.951 -6.117 -2.436 1.00 8.58 C ATOM 423 NZ LYS A 58 15.651 -6.636 -2.939 1.00 8.74 N ATOM 0 H LYS A 58 16.221 -2.688 1.607 1.00 4.76 H new ATOM 0 HA LYS A 58 14.125 -4.750 1.654 1.00 5.91 H new ATOM 0 HB2 LYS A 58 17.153 -4.898 1.493 1.00 6.82 H new ATOM 0 HB3 LYS A 58 16.106 -6.298 1.623 1.00 6.82 H new ATOM 0 HG2 LYS A 58 15.001 -5.658 -0.518 1.00 7.15 H new ATOM 0 HG3 LYS A 58 16.071 -4.276 -0.650 1.00 7.15 H new ATOM 0 HD2 LYS A 58 18.039 -5.846 -0.608 1.00 8.13 H new ATOM 0 HD3 LYS A 58 16.925 -7.198 -0.585 1.00 8.13 H new ATOM 0 HE2 LYS A 58 17.083 -5.088 -2.771 1.00 8.58 H new ATOM 0 HE3 LYS A 58 17.764 -6.700 -2.869 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 15.684 -6.708 -3.976 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 15.472 -7.576 -2.533 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 14.887 -5.987 -2.661 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.191 -3.632 2.611 1.00 0.30 ZN