USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 71:sc= -0.816! USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 171:sc= -0.0157 (180deg=-0.129) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -148:sc= -2.07! USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.0512 (180deg=-0.346) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -30:sc= 1.14 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -133:sc= -2.17! (180deg=-5.01!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.545 -0.153 -1.978 1.00 2.23 N ATOM 2 CA LYS A 30 -12.327 0.295 -1.270 1.00 1.92 C ATOM 3 C LYS A 30 -11.290 0.759 -2.287 1.00 1.43 C ATOM 4 O LYS A 30 -10.771 -0.043 -3.065 1.00 1.68 O ATOM 5 CB LYS A 30 -11.749 -0.837 -0.414 1.00 2.43 C ATOM 6 CG LYS A 30 -12.712 -1.395 0.624 1.00 3.14 C ATOM 7 CD LYS A 30 -12.027 -2.441 1.489 1.00 3.64 C ATOM 8 CE LYS A 30 -12.939 -2.975 2.583 1.00 4.48 C ATOM 9 NZ LYS A 30 -14.035 -3.827 2.044 1.00 5.09 N ATOM 0 HA LYS A 30 -12.589 1.123 -0.611 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.432 -1.647 -1.071 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.857 -0.472 0.095 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -13.086 -0.586 1.251 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.575 -1.837 0.126 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -11.695 -3.268 0.861 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -11.136 -2.007 1.942 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -12.349 -3.554 3.294 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -13.370 -2.139 3.133 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -14.628 -4.166 2.828 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -14.616 -3.270 1.386 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -13.627 -4.641 1.541 1.00 5.09 H new ATOM 23 N PRO A 31 -10.968 2.066 -2.271 1.00 1.18 N ATOM 24 CA PRO A 31 -10.146 2.715 -3.305 1.00 1.26 C ATOM 25 C PRO A 31 -8.763 2.096 -3.455 1.00 1.06 C ATOM 26 O PRO A 31 -8.268 1.929 -4.568 1.00 1.47 O ATOM 27 CB PRO A 31 -10.029 4.169 -2.828 1.00 1.70 C ATOM 28 CG PRO A 31 -10.387 4.140 -1.382 1.00 1.85 C ATOM 29 CD PRO A 31 -11.372 3.020 -1.224 1.00 1.52 C ATOM 0 HA PRO A 31 -10.604 2.608 -4.288 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.019 4.551 -2.975 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -10.701 4.821 -3.386 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -9.504 3.974 -0.764 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -10.821 5.089 -1.068 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.319 2.574 -0.231 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.397 3.362 -1.365 1.00 1.52 H new ATOM 37 N PHE A 32 -8.132 1.765 -2.340 1.00 0.64 N ATOM 38 CA PHE A 32 -6.810 1.167 -2.380 1.00 0.51 C ATOM 39 C PHE A 32 -6.826 -0.215 -1.749 1.00 0.49 C ATOM 40 O PHE A 32 -6.324 -0.423 -0.645 1.00 0.67 O ATOM 41 CB PHE A 32 -5.791 2.064 -1.687 1.00 0.47 C ATOM 42 CG PHE A 32 -5.673 3.420 -2.321 1.00 0.76 C ATOM 43 CD1 PHE A 32 -4.874 3.609 -3.436 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.368 4.502 -1.808 1.00 1.21 C ATOM 45 CE1 PHE A 32 -4.770 4.852 -4.029 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.269 5.748 -2.394 1.00 1.69 C ATOM 47 CZ PHE A 32 -5.468 5.922 -3.508 1.00 1.68 C ATOM 0 H PHE A 32 -8.512 1.900 -1.403 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.516 1.061 -3.424 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.072 2.182 -0.640 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -4.816 1.576 -1.702 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.325 2.774 -3.847 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -6.995 4.370 -0.939 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.144 4.986 -4.899 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -6.815 6.584 -1.984 1.00 1.69 H new ATOM 0 HZ PHE A 32 -5.389 6.895 -3.970 1.00 1.68 H new ATOM 57 N SER A 33 -7.422 -1.149 -2.465 1.00 0.69 N ATOM 58 CA SER A 33 -7.481 -2.536 -2.038 1.00 0.73 C ATOM 59 C SER A 33 -6.211 -3.267 -2.451 1.00 0.80 C ATOM 60 O SER A 33 -6.052 -3.653 -3.609 1.00 1.06 O ATOM 61 CB SER A 33 -8.706 -3.224 -2.642 1.00 0.83 C ATOM 62 OG SER A 33 -9.907 -2.601 -2.218 1.00 1.39 O ATOM 0 H SER A 33 -7.879 -0.969 -3.359 1.00 0.69 H new ATOM 0 HA SER A 33 -7.564 -2.564 -0.952 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.643 -3.195 -3.730 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.716 -4.274 -2.351 1.00 0.83 H new ATOM 0 HG SER A 33 -9.988 -1.722 -2.644 1.00 1.39 H new ATOM 68 N CYS A 34 -5.309 -3.442 -1.504 1.00 0.68 N ATOM 69 CA CYS A 34 -4.040 -4.085 -1.765 1.00 0.74 C ATOM 70 C CYS A 34 -4.099 -5.557 -1.376 1.00 0.63 C ATOM 71 O CYS A 34 -4.119 -5.892 -0.192 1.00 0.67 O ATOM 72 CB CYS A 34 -2.950 -3.395 -0.963 1.00 0.78 C ATOM 73 SG CYS A 34 -1.290 -3.993 -1.304 1.00 0.93 S ATOM 0 H CYS A 34 -5.436 -3.143 -0.537 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.821 -4.011 -2.830 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.987 -2.325 -1.167 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -3.159 -3.524 0.099 1.00 0.78 H new ATOM 78 N ARG A 35 -4.118 -6.435 -2.364 1.00 0.74 N ATOM 79 CA ARG A 35 -4.192 -7.863 -2.093 1.00 0.80 C ATOM 80 C ARG A 35 -2.828 -8.419 -1.698 1.00 0.65 C ATOM 81 O ARG A 35 -2.737 -9.530 -1.179 1.00 0.74 O ATOM 82 CB ARG A 35 -4.735 -8.625 -3.300 1.00 1.19 C ATOM 83 CG ARG A 35 -6.150 -8.232 -3.688 1.00 1.95 C ATOM 84 CD ARG A 35 -6.740 -9.217 -4.685 1.00 2.45 C ATOM 85 NE ARG A 35 -5.885 -9.385 -5.858 1.00 3.17 N ATOM 86 CZ ARG A 35 -5.473 -10.566 -6.315 1.00 3.95 C ATOM 87 NH1 ARG A 35 -5.782 -11.684 -5.669 1.00 4.08 N ATOM 88 NH2 ARG A 35 -4.725 -10.620 -7.408 1.00 4.92 N ATOM 0 H ARG A 35 -4.084 -6.189 -3.353 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.879 -8.000 -1.258 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.075 -8.457 -4.151 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.711 -9.693 -3.084 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -6.777 -8.193 -2.797 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.147 -7.231 -4.120 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -6.884 -10.182 -4.200 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -7.724 -8.869 -5.000 1.00 2.45 H new ATOM 0 HE ARG A 35 -5.586 -8.547 -6.357 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -6.339 -11.643 -4.816 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -5.462 -12.584 -6.026 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -4.468 -9.760 -7.893 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -4.406 -11.521 -7.764 1.00 4.92 H new ATOM 102 N GLU A 36 -1.775 -7.642 -1.935 1.00 0.65 N ATOM 103 CA GLU A 36 -0.432 -8.033 -1.591 1.00 0.71 C ATOM 104 C GLU A 36 -0.296 -8.246 -0.086 1.00 0.60 C ATOM 105 O GLU A 36 0.311 -9.216 0.369 1.00 0.70 O ATOM 106 CB GLU A 36 0.494 -6.926 -2.056 1.00 0.98 C ATOM 107 CG GLU A 36 1.933 -7.157 -1.717 1.00 0.90 C ATOM 108 CD GLU A 36 2.593 -8.186 -2.610 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.738 -7.922 -3.821 1.00 2.03 O ATOM 110 OE2 GLU A 36 2.966 -9.266 -2.110 1.00 2.64 O ATOM 0 H GLU A 36 -1.840 -6.723 -2.373 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.177 -8.977 -2.073 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.399 -6.816 -3.136 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.172 -5.985 -1.610 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.475 -6.215 -1.796 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.008 -7.482 -0.679 1.00 0.90 H new ATOM 117 N CYS A 37 -0.871 -7.331 0.681 1.00 0.52 N ATOM 118 CA CYS A 37 -0.823 -7.423 2.131 1.00 0.55 C ATOM 119 C CYS A 37 -2.222 -7.665 2.687 1.00 0.43 C ATOM 120 O CYS A 37 -2.415 -7.753 3.897 1.00 0.52 O ATOM 121 CB CYS A 37 -0.228 -6.145 2.719 1.00 0.69 C ATOM 122 SG CYS A 37 -1.122 -4.645 2.264 1.00 0.89 S ATOM 0 H CYS A 37 -1.375 -6.519 0.324 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.187 -8.263 2.412 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.211 -6.230 3.806 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.807 -6.053 2.390 1.00 0.69 H new ATOM 127 N SER A 38 -3.191 -7.748 1.773 1.00 0.37 N ATOM 128 CA SER A 38 -4.599 -7.986 2.106 1.00 0.40 C ATOM 129 C SER A 38 -5.218 -6.793 2.840 1.00 0.32 C ATOM 130 O SER A 38 -6.324 -6.885 3.376 1.00 0.45 O ATOM 131 CB SER A 38 -4.746 -9.262 2.943 1.00 0.59 C ATOM 132 OG SER A 38 -4.124 -10.363 2.298 1.00 1.35 O ATOM 0 H SER A 38 -3.020 -7.651 0.772 1.00 0.37 H new ATOM 0 HA SER A 38 -5.140 -8.114 1.168 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.299 -9.111 3.926 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.802 -9.478 3.103 1.00 0.59 H new ATOM 0 HG SER A 38 -4.228 -11.166 2.849 1.00 1.35 H new ATOM 138 N LYS A 39 -4.501 -5.674 2.857 1.00 0.24 N ATOM 139 CA LYS A 39 -4.969 -4.476 3.531 1.00 0.30 C ATOM 140 C LYS A 39 -5.501 -3.467 2.524 1.00 0.34 C ATOM 141 O LYS A 39 -4.959 -3.322 1.427 1.00 0.62 O ATOM 142 CB LYS A 39 -3.844 -3.863 4.367 1.00 0.43 C ATOM 143 CG LYS A 39 -3.416 -4.743 5.529 1.00 1.14 C ATOM 144 CD LYS A 39 -2.235 -4.152 6.279 1.00 1.45 C ATOM 145 CE LYS A 39 -1.898 -4.971 7.515 1.00 2.19 C ATOM 146 NZ LYS A 39 -1.578 -6.386 7.183 1.00 2.95 N ATOM 0 H LYS A 39 -3.590 -5.576 2.409 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.785 -4.751 4.199 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.983 -3.676 3.725 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -4.171 -2.897 4.752 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -4.254 -4.873 6.214 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.152 -5.733 5.157 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -1.367 -4.110 5.620 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -2.463 -3.127 6.571 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.049 -4.519 8.028 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -2.740 -4.944 8.207 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -1.209 -6.866 8.028 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -2.440 -6.870 6.859 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -0.862 -6.412 6.429 1.00 2.95 H new ATOM 160 N ALA A 40 -6.562 -2.778 2.895 1.00 0.27 N ATOM 161 CA ALA A 40 -7.152 -1.771 2.031 1.00 0.30 C ATOM 162 C ALA A 40 -7.158 -0.419 2.720 1.00 0.27 C ATOM 163 O ALA A 40 -7.620 -0.291 3.856 1.00 0.46 O ATOM 164 CB ALA A 40 -8.562 -2.177 1.637 1.00 0.44 C ATOM 0 H ALA A 40 -7.035 -2.896 3.791 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.550 -1.691 1.126 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.993 -1.413 0.989 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.532 -3.128 1.106 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.174 -2.281 2.533 1.00 0.44 H new ATOM 170 N PHE A 41 -6.642 0.588 2.039 1.00 0.21 N ATOM 171 CA PHE A 41 -6.571 1.926 2.608 1.00 0.22 C ATOM 172 C PHE A 41 -7.484 2.874 1.851 1.00 0.26 C ATOM 173 O PHE A 41 -7.791 2.655 0.678 1.00 0.40 O ATOM 174 CB PHE A 41 -5.135 2.454 2.598 1.00 0.31 C ATOM 175 CG PHE A 41 -4.189 1.639 3.437 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.274 1.669 4.820 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.220 0.842 2.849 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.414 0.922 5.599 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.357 0.092 3.623 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.455 0.131 4.999 1.00 0.96 C ATOM 0 H PHE A 41 -6.266 0.508 1.094 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.905 1.868 3.644 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.771 2.474 1.571 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.132 3.483 2.958 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.023 2.285 5.294 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.139 0.807 1.773 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.491 0.956 6.676 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.606 -0.525 3.152 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.782 -0.457 5.606 1.00 0.96 H new ATOM 190 N SER A 42 -7.926 3.917 2.531 1.00 0.32 N ATOM 191 CA SER A 42 -8.806 4.900 1.927 1.00 0.42 C ATOM 192 C SER A 42 -8.062 6.222 1.761 1.00 0.33 C ATOM 193 O SER A 42 -8.575 7.174 1.174 1.00 0.43 O ATOM 194 CB SER A 42 -10.059 5.078 2.788 1.00 0.62 C ATOM 195 OG SER A 42 -11.205 5.321 1.985 1.00 1.65 O ATOM 0 H SER A 42 -7.689 4.105 3.505 1.00 0.32 H new ATOM 0 HA SER A 42 -9.118 4.554 0.941 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.218 4.185 3.392 1.00 0.62 H new ATOM 0 HB3 SER A 42 -9.913 5.908 3.479 1.00 0.62 H new ATOM 0 HG SER A 42 -11.991 5.429 2.561 1.00 1.65 H new ATOM 201 N ASP A 43 -6.837 6.265 2.279 1.00 0.22 N ATOM 202 CA ASP A 43 -5.998 7.451 2.168 1.00 0.20 C ATOM 203 C ASP A 43 -4.902 7.203 1.146 1.00 0.16 C ATOM 204 O ASP A 43 -4.089 6.287 1.297 1.00 0.16 O ATOM 205 CB ASP A 43 -5.364 7.816 3.517 1.00 0.26 C ATOM 206 CG ASP A 43 -6.379 8.211 4.573 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.898 7.314 5.269 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.646 9.421 4.726 1.00 1.28 O ATOM 0 H ASP A 43 -6.404 5.489 2.780 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.627 8.283 1.850 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.785 6.966 3.880 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.664 8.639 3.370 1.00 0.26 H new ATOM 213 N PRO A 44 -4.872 8.030 0.087 1.00 0.23 N ATOM 214 CA PRO A 44 -3.954 7.866 -1.049 1.00 0.27 C ATOM 215 C PRO A 44 -2.490 7.823 -0.646 1.00 0.22 C ATOM 216 O PRO A 44 -1.704 7.092 -1.242 1.00 0.26 O ATOM 217 CB PRO A 44 -4.225 9.098 -1.918 1.00 0.38 C ATOM 218 CG PRO A 44 -5.605 9.520 -1.553 1.00 0.52 C ATOM 219 CD PRO A 44 -5.759 9.196 -0.094 1.00 0.33 C ATOM 0 HA PRO A 44 -4.128 6.915 -1.553 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.503 9.890 -1.719 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.151 8.859 -2.979 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.749 10.585 -1.734 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.347 8.991 -2.152 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.459 10.032 0.538 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.792 8.959 0.159 1.00 0.33 H new ATOM 227 N ALA A 45 -2.126 8.583 0.376 1.00 0.21 N ATOM 228 CA ALA A 45 -0.734 8.668 0.782 1.00 0.24 C ATOM 229 C ALA A 45 -0.407 7.610 1.817 1.00 0.21 C ATOM 230 O ALA A 45 0.744 7.204 1.962 1.00 0.25 O ATOM 231 CB ALA A 45 -0.407 10.048 1.310 1.00 0.35 C ATOM 0 H ALA A 45 -2.769 9.144 0.934 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.118 8.486 -0.098 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.641 10.085 1.607 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.590 10.788 0.531 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.037 10.266 2.173 1.00 0.35 H new ATOM 237 N ALA A 46 -1.426 7.149 2.524 1.00 0.19 N ATOM 238 CA ALA A 46 -1.241 6.102 3.507 1.00 0.24 C ATOM 239 C ALA A 46 -0.982 4.782 2.806 1.00 0.24 C ATOM 240 O ALA A 46 -0.125 4.002 3.220 1.00 0.29 O ATOM 241 CB ALA A 46 -2.459 6.012 4.407 1.00 0.31 C ATOM 0 H ALA A 46 -2.385 7.484 2.434 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.378 6.337 4.129 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.310 5.222 5.143 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.603 6.963 4.920 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.340 5.787 3.806 1.00 0.31 H new ATOM 247 N CYS A 47 -1.718 4.547 1.729 1.00 0.23 N ATOM 248 CA CYS A 47 -1.468 3.393 0.889 1.00 0.31 C ATOM 249 C CYS A 47 -0.151 3.575 0.151 1.00 0.30 C ATOM 250 O CYS A 47 0.590 2.623 -0.055 1.00 0.39 O ATOM 251 CB CYS A 47 -2.606 3.192 -0.113 1.00 0.39 C ATOM 252 SG CYS A 47 -2.378 1.772 -1.208 1.00 1.02 S ATOM 0 H CYS A 47 -2.489 5.139 1.420 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.411 2.507 1.522 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.541 3.070 0.434 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.707 4.093 -0.719 1.00 0.39 H new ATOM 0 HG CYS A 47 -2.920 2.023 -2.363 1.00 1.02 H new ATOM 258 N LYS A 48 0.151 4.818 -0.200 1.00 0.27 N ATOM 259 CA LYS A 48 1.348 5.133 -0.959 1.00 0.30 C ATOM 260 C LYS A 48 2.580 4.811 -0.139 1.00 0.26 C ATOM 261 O LYS A 48 3.469 4.106 -0.603 1.00 0.31 O ATOM 262 CB LYS A 48 1.339 6.618 -1.340 1.00 0.36 C ATOM 263 CG LYS A 48 2.476 7.043 -2.255 1.00 0.61 C ATOM 264 CD LYS A 48 2.478 8.550 -2.449 1.00 1.43 C ATOM 265 CE LYS A 48 3.406 8.982 -3.574 1.00 1.99 C ATOM 266 NZ LYS A 48 2.960 8.458 -4.891 1.00 2.37 N ATOM 0 H LYS A 48 -0.423 5.628 0.032 1.00 0.27 H new ATOM 0 HA LYS A 48 1.367 4.532 -1.868 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.392 6.849 -1.828 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.382 7.214 -0.428 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.428 6.725 -1.831 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.376 6.548 -3.221 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.465 8.888 -2.666 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.784 9.034 -1.521 1.00 1.43 H new ATOM 0 HE2 LYS A 48 3.449 10.071 -3.612 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.417 8.630 -3.366 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 3.414 9.002 -5.653 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.227 7.456 -4.974 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.927 8.549 -4.969 1.00 2.37 H new ATOM 280 N ALA A 49 2.606 5.303 1.094 1.00 0.24 N ATOM 281 CA ALA A 49 3.752 5.092 1.974 1.00 0.25 C ATOM 282 C ALA A 49 3.943 3.604 2.244 1.00 0.23 C ATOM 283 O ALA A 49 5.061 3.085 2.214 1.00 0.23 O ATOM 284 CB ALA A 49 3.566 5.850 3.279 1.00 0.31 C ATOM 0 H ALA A 49 1.850 5.849 1.507 1.00 0.24 H new ATOM 0 HA ALA A 49 4.646 5.473 1.479 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.429 5.682 3.923 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.471 6.916 3.070 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.665 5.496 3.780 1.00 0.31 H new ATOM 290 N HIS A 50 2.830 2.930 2.481 1.00 0.32 N ATOM 291 CA HIS A 50 2.821 1.499 2.721 1.00 0.39 C ATOM 292 C HIS A 50 3.327 0.728 1.500 1.00 0.37 C ATOM 293 O HIS A 50 4.176 -0.150 1.620 1.00 0.43 O ATOM 294 CB HIS A 50 1.396 1.070 3.090 1.00 0.51 C ATOM 295 CG HIS A 50 1.161 -0.401 2.999 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.594 -1.313 3.931 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.537 -1.112 2.034 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.235 -2.527 3.510 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.585 -2.459 2.354 1.00 0.58 N ATOM 0 H HIS A 50 1.906 3.362 2.512 1.00 0.32 H new ATOM 0 HA HIS A 50 3.496 1.268 3.545 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.180 1.400 4.106 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.692 1.581 2.433 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.099 -1.100 4.791 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.074 -0.696 1.152 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.445 -3.444 4.040 1.00 0.81 H new ATOM 307 N GLU A 51 2.810 1.062 0.333 1.00 0.40 N ATOM 308 CA GLU A 51 3.179 0.369 -0.894 1.00 0.51 C ATOM 309 C GLU A 51 4.636 0.639 -1.270 1.00 0.34 C ATOM 310 O GLU A 51 5.318 -0.226 -1.836 1.00 0.35 O ATOM 311 CB GLU A 51 2.232 0.780 -2.014 1.00 0.80 C ATOM 312 CG GLU A 51 0.839 0.187 -1.861 1.00 1.63 C ATOM 313 CD GLU A 51 0.837 -1.333 -1.733 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.193 -2.013 -2.712 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.475 -1.859 -0.638 1.00 3.27 O ATOM 0 H GLU A 51 2.130 1.812 0.205 1.00 0.40 H new ATOM 0 HA GLU A 51 3.088 -0.705 -0.732 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.158 1.867 -2.039 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.651 0.467 -2.970 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.363 0.619 -0.980 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.234 0.472 -2.722 1.00 1.63 H new ATOM 322 N LYS A 52 5.111 1.833 -0.941 1.00 0.31 N ATOM 323 CA LYS A 52 6.529 2.165 -1.104 1.00 0.39 C ATOM 324 C LYS A 52 7.409 1.167 -0.355 1.00 0.35 C ATOM 325 O LYS A 52 8.481 0.801 -0.827 1.00 0.57 O ATOM 326 CB LYS A 52 6.833 3.581 -0.599 1.00 0.51 C ATOM 327 CG LYS A 52 6.189 4.690 -1.418 1.00 0.81 C ATOM 328 CD LYS A 52 6.731 4.752 -2.836 1.00 1.63 C ATOM 329 CE LYS A 52 8.186 5.191 -2.867 1.00 2.12 C ATOM 330 NZ LYS A 52 8.689 5.321 -4.259 1.00 2.90 N ATOM 0 H LYS A 52 4.541 2.589 -0.561 1.00 0.31 H new ATOM 0 HA LYS A 52 6.750 2.116 -2.170 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.496 3.666 0.434 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.913 3.729 -0.595 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.111 4.535 -1.451 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.358 5.647 -0.925 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.637 3.772 -3.304 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.130 5.445 -3.425 1.00 1.63 H new ATOM 0 HE2 LYS A 52 8.290 6.146 -2.352 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.796 4.468 -2.325 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 9.684 5.622 -4.242 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.613 4.403 -4.743 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.122 6.029 -4.768 1.00 2.90 H new ATOM 344 N THR A 53 6.950 0.728 0.813 1.00 0.24 N ATOM 345 CA THR A 53 7.718 -0.217 1.617 1.00 0.38 C ATOM 346 C THR A 53 7.596 -1.643 1.074 1.00 0.35 C ATOM 347 O THR A 53 8.475 -2.472 1.302 1.00 0.49 O ATOM 348 CB THR A 53 7.300 -0.194 3.107 1.00 0.52 C ATOM 349 OG1 THR A 53 6.001 -0.770 3.279 1.00 0.58 O ATOM 350 CG2 THR A 53 7.283 1.230 3.641 1.00 0.58 C ATOM 0 H THR A 53 6.058 1.008 1.221 1.00 0.24 H new ATOM 0 HA THR A 53 8.758 0.102 1.549 1.00 0.38 H new ATOM 0 HB THR A 53 8.033 -0.780 3.662 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.466 -0.616 2.473 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.986 1.222 4.690 1.00 0.58 H new ATOM 0 HG22 THR A 53 8.278 1.665 3.549 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.572 1.825 3.068 1.00 0.58 H new ATOM 358 N HIS A 54 6.504 -1.922 0.357 1.00 0.25 N ATOM 359 CA HIS A 54 6.316 -3.230 -0.285 1.00 0.32 C ATOM 360 C HIS A 54 7.446 -3.511 -1.249 1.00 0.38 C ATOM 361 O HIS A 54 7.981 -4.616 -1.297 1.00 0.55 O ATOM 362 CB HIS A 54 5.016 -3.268 -1.073 1.00 0.41 C ATOM 363 CG HIS A 54 3.836 -3.768 -0.322 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.851 -4.182 0.988 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.566 -3.901 -0.745 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.600 -4.541 1.307 1.00 0.81 C ATOM 367 NE2 HIS A 54 1.779 -4.382 0.286 1.00 0.87 N ATOM 0 H HIS A 54 5.739 -1.265 0.206 1.00 0.25 H new ATOM 0 HA HIS A 54 6.293 -3.979 0.507 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.798 -2.262 -1.433 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.161 -3.897 -1.952 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.664 -4.211 1.604 1.00 0.87 H new ATOM 0 HD2 HIS A 54 2.214 -3.668 -1.739 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.302 -4.913 2.276 1.00 0.81 H new ATOM 375 N SER A 55 7.806 -2.495 -2.006 1.00 0.41 N ATOM 376 CA SER A 55 8.934 -2.586 -2.905 1.00 0.54 C ATOM 377 C SER A 55 10.012 -1.636 -2.397 1.00 0.60 C ATOM 378 O SER A 55 10.181 -0.534 -2.922 1.00 0.69 O ATOM 379 CB SER A 55 8.499 -2.235 -4.335 1.00 0.68 C ATOM 380 OG SER A 55 9.524 -2.503 -5.278 1.00 1.40 O ATOM 0 H SER A 55 7.330 -1.593 -2.015 1.00 0.41 H new ATOM 0 HA SER A 55 9.330 -3.601 -2.932 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.608 -2.807 -4.594 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.227 -1.181 -4.384 1.00 0.68 H new ATOM 0 HG SER A 55 9.211 -2.269 -6.177 1.00 1.40 H new ATOM 386 N PRO A 56 10.744 -2.058 -1.352 1.00 0.63 N ATOM 387 CA PRO A 56 11.633 -1.174 -0.600 1.00 0.77 C ATOM 388 C PRO A 56 12.735 -0.581 -1.460 1.00 0.88 C ATOM 389 O PRO A 56 13.546 -1.303 -2.045 1.00 1.01 O ATOM 390 CB PRO A 56 12.229 -2.081 0.482 1.00 0.91 C ATOM 391 CG PRO A 56 12.049 -3.468 -0.031 1.00 0.90 C ATOM 392 CD PRO A 56 10.795 -3.441 -0.850 1.00 0.64 C ATOM 0 HA PRO A 56 11.093 -0.315 -0.201 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.282 -1.856 0.649 1.00 0.91 H new ATOM 0 HB3 PRO A 56 11.719 -1.944 1.436 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.903 -3.776 -0.634 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.965 -4.181 0.790 1.00 0.90 H new ATOM 0 HD2 PRO A 56 10.832 -4.163 -1.666 1.00 0.64 H new ATOM 0 HD3 PRO A 56 9.918 -3.683 -0.250 1.00 0.64 H new ATOM 400 N LEU A 57 12.746 0.739 -1.544 1.00 0.96 N ATOM 401 CA LEU A 57 13.804 1.446 -2.241 1.00 1.15 C ATOM 402 C LEU A 57 14.991 1.573 -1.304 1.00 1.21 C ATOM 403 O LEU A 57 16.141 1.373 -1.690 1.00 1.38 O ATOM 404 CB LEU A 57 13.332 2.840 -2.683 1.00 1.38 C ATOM 405 CG LEU A 57 12.145 2.883 -3.643 1.00 1.61 C ATOM 406 CD1 LEU A 57 12.310 1.848 -4.739 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.842 2.690 -2.887 1.00 2.03 C ATOM 0 H LEU A 57 12.032 1.343 -1.137 1.00 0.96 H new ATOM 0 HA LEU A 57 14.085 0.890 -3.136 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.071 3.411 -1.792 1.00 1.38 H new ATOM 0 HB3 LEU A 57 14.171 3.351 -3.155 1.00 1.38 H new ATOM 0 HG LEU A 57 12.112 3.865 -4.116 1.00 1.61 H new ATOM 0 HD11 LEU A 57 11.455 1.893 -5.414 1.00 2.15 H new ATOM 0 HD12 LEU A 57 13.224 2.052 -5.297 1.00 2.15 H new ATOM 0 HD13 LEU A 57 12.370 0.854 -4.295 1.00 2.15 H new ATOM 0 HD21 LEU A 57 10.007 2.724 -3.587 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.854 1.724 -2.382 1.00 2.03 H new ATOM 0 HD23 LEU A 57 10.729 3.484 -2.149 1.00 2.03 H new ATOM 419 N LYS A 58 14.687 1.894 -0.061 1.00 1.34 N ATOM 420 CA LYS A 58 15.677 1.919 0.995 1.00 1.67 C ATOM 421 C LYS A 58 15.546 0.673 1.859 1.00 1.98 C ATOM 422 O LYS A 58 16.468 -0.162 1.846 1.00 2.17 O ATOM 423 CB LYS A 58 15.542 3.192 1.835 1.00 2.01 C ATOM 424 CG LYS A 58 14.106 3.572 2.171 1.00 2.30 C ATOM 425 CD LYS A 58 14.018 4.880 2.951 1.00 2.79 C ATOM 426 CE LYS A 58 14.467 6.083 2.126 1.00 3.12 C ATOM 427 NZ LYS A 58 15.948 6.160 1.986 1.00 3.70 N ATOM 0 H LYS A 58 13.746 2.145 0.244 1.00 1.34 H new ATOM 0 HA LYS A 58 16.671 1.924 0.547 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.098 3.061 2.764 1.00 2.01 H new ATOM 0 HB3 LYS A 58 16.008 4.018 1.298 1.00 2.01 H new ATOM 0 HG2 LYS A 58 13.532 3.663 1.249 1.00 2.30 H new ATOM 0 HG3 LYS A 58 13.648 2.773 2.754 1.00 2.30 H new ATOM 0 HD2 LYS A 58 12.991 5.033 3.282 1.00 2.79 H new ATOM 0 HD3 LYS A 58 14.634 4.807 3.847 1.00 2.79 H new ATOM 0 HE2 LYS A 58 14.014 6.029 1.136 1.00 3.12 H new ATOM 0 HE3 LYS A 58 14.102 6.997 2.594 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 16.266 7.130 2.185 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 16.395 5.505 2.659 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 16.219 5.899 1.016 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 -0.017 -3.530 0.558 1.00 0.92 ZN