USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.105) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -1.971 8.968 -0.167 1.00 0.00 N ATOM 23 CA CYS A 2 -1.010 7.920 -0.602 1.00 0.00 C ATOM 24 C CYS A 2 -1.721 6.591 -0.792 1.00 0.00 C ATOM 25 O CYS A 2 -2.874 6.421 -0.449 1.00 0.00 O ATOM 26 CB CYS A 2 0.011 7.823 0.526 1.00 0.00 C ATOM 27 SG CYS A 2 1.655 7.530 -0.167 1.00 0.00 S ATOM 0 HA CYS A 2 -0.543 8.166 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.010 8.743 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.258 7.014 1.205 1.00 0.00 H new ATOM 32 N LEU A 3 -1.025 5.657 -1.345 1.00 0.00 N ATOM 33 CA LEU A 3 -1.610 4.317 -1.589 1.00 0.00 C ATOM 34 C LEU A 3 -2.039 3.666 -0.272 1.00 0.00 C ATOM 35 O LEU A 3 -1.223 3.323 0.561 1.00 0.00 O ATOM 36 CB LEU A 3 -0.468 3.545 -2.234 1.00 0.00 C ATOM 37 CG LEU A 3 -0.936 2.146 -2.596 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.880 1.979 -4.113 1.00 0.00 C ATOM 39 CD2 LEU A 3 -0.010 1.134 -1.932 1.00 0.00 C ATOM 0 H LEU A 3 -0.056 5.762 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.505 4.347 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.123 4.066 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.379 3.490 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.958 1.988 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.215 0.977 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.529 2.717 -4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.144 2.124 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.334 0.124 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.009 1.286 -2.286 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.042 1.267 -0.851 1.00 0.00 H new ATOM 51 N LYS A 4 -3.317 3.485 -0.085 1.00 0.00 N ATOM 52 CA LYS A 4 -3.810 2.848 1.161 1.00 0.00 C ATOM 53 C LYS A 4 -4.713 1.677 0.803 1.00 0.00 C ATOM 54 O LYS A 4 -5.555 1.256 1.570 1.00 0.00 O ATOM 55 CB LYS A 4 -4.592 3.935 1.894 1.00 0.00 C ATOM 56 CG LYS A 4 -5.147 3.372 3.205 1.00 0.00 C ATOM 57 CD LYS A 4 -6.673 3.479 3.206 1.00 0.00 C ATOM 58 CE LYS A 4 -7.268 2.302 3.982 1.00 0.00 C ATOM 59 NZ LYS A 4 -8.734 2.370 3.722 1.00 0.00 N ATOM 0 H LYS A 4 -4.043 3.754 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.003 2.460 1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.945 4.788 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.407 4.296 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.846 2.331 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.734 3.920 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.982 4.421 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.049 3.480 2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.851 1.354 3.643 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.052 2.382 5.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.212 1.593 4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.105 3.280 4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.910 2.284 2.701 1.00 0.00 H new ATOM 73 N LYS A 5 -4.529 1.162 -0.368 1.00 0.00 N ATOM 74 CA LYS A 5 -5.353 0.017 -0.829 1.00 0.00 C ATOM 75 C LYS A 5 -4.552 -1.286 -0.748 1.00 0.00 C ATOM 76 O LYS A 5 -3.359 -1.280 -0.518 1.00 0.00 O ATOM 77 CB LYS A 5 -5.704 0.341 -2.282 1.00 0.00 C ATOM 78 CG LYS A 5 -4.422 0.417 -3.111 1.00 0.00 C ATOM 79 CD LYS A 5 -4.776 0.486 -4.599 1.00 0.00 C ATOM 80 CE LYS A 5 -4.458 1.883 -5.137 1.00 0.00 C ATOM 81 NZ LYS A 5 -5.609 2.736 -4.720 1.00 0.00 N ATOM 0 H LYS A 5 -3.833 1.488 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.242 -0.122 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.367 -0.424 -2.687 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.241 1.288 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.843 1.294 -2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.798 -0.455 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.213 -0.265 -5.153 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.833 0.262 -4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.521 2.259 -4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.349 1.872 -6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.546 3.660 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.500 2.271 -4.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.584 2.873 -3.689 1.00 0.00 H new ATOM 95 N TRP A 6 -5.202 -2.401 -0.937 1.00 0.00 N ATOM 96 CA TRP A 6 -4.487 -3.709 -0.874 1.00 0.00 C ATOM 97 C TRP A 6 -3.840 -3.896 0.501 1.00 0.00 C ATOM 98 O TRP A 6 -2.730 -3.461 0.731 1.00 0.00 O ATOM 99 CB TRP A 6 -3.414 -3.635 -1.962 1.00 0.00 C ATOM 100 CG TRP A 6 -4.045 -3.292 -3.273 1.00 0.00 C ATOM 101 CD1 TRP A 6 -5.345 -3.492 -3.587 1.00 0.00 C ATOM 102 CD2 TRP A 6 -3.425 -2.698 -4.449 1.00 0.00 C ATOM 103 NE1 TRP A 6 -5.563 -3.056 -4.883 1.00 0.00 N ATOM 104 CE2 TRP A 6 -4.409 -2.558 -5.455 1.00 0.00 C ATOM 105 CE3 TRP A 6 -2.117 -2.269 -4.737 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -4.107 -2.013 -6.704 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -1.808 -1.721 -5.992 1.00 0.00 C ATOM 108 CH2 TRP A 6 -2.802 -1.593 -6.974 1.00 0.00 C ATOM 0 H TRP A 6 -6.201 -2.464 -1.133 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.163 -4.551 -1.026 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.668 -2.885 -1.700 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.893 -4.589 -2.037 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.091 -3.921 -2.934 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.465 -3.098 -5.357 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.345 -2.362 -3.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.876 -1.917 -7.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.800 -1.396 -6.203 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.559 -1.170 -7.938 1.00 0.00 H new ATOM 119 N PRO A 7 -4.564 -4.546 1.369 1.00 0.00 N ATOM 120 CA PRO A 7 -4.062 -4.804 2.740 1.00 0.00 C ATOM 121 C PRO A 7 -2.972 -5.885 2.732 1.00 0.00 C ATOM 122 O PRO A 7 -2.298 -6.100 3.719 1.00 0.00 O ATOM 123 CB PRO A 7 -5.303 -5.277 3.492 1.00 0.00 C ATOM 124 CG PRO A 7 -6.215 -5.823 2.439 1.00 0.00 C ATOM 125 CD PRO A 7 -5.907 -5.094 1.155 1.00 0.00 C ATOM 0 HA PRO A 7 -3.601 -3.928 3.196 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.050 -6.040 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.773 -4.455 4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.063 -6.895 2.318 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.258 -5.679 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.931 -5.768 0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.633 -4.305 0.960 1.00 0.00 H new ATOM 133 N TRP A 8 -2.781 -6.557 1.627 1.00 0.00 N ATOM 134 CA TRP A 8 -1.722 -7.605 1.572 1.00 0.00 C ATOM 135 C TRP A 8 -0.711 -7.272 0.475 1.00 0.00 C ATOM 136 O TRP A 8 -0.306 -8.127 -0.289 1.00 0.00 O ATOM 137 CB TRP A 8 -2.438 -8.911 1.240 1.00 0.00 C ATOM 138 CG TRP A 8 -3.170 -8.746 -0.043 1.00 0.00 C ATOM 139 CD1 TRP A 8 -4.386 -8.187 -0.154 1.00 0.00 C ATOM 140 CD2 TRP A 8 -2.757 -9.114 -1.392 1.00 0.00 C ATOM 141 NE1 TRP A 8 -4.761 -8.185 -1.486 1.00 0.00 N ATOM 142 CE2 TRP A 8 -3.789 -8.748 -2.289 1.00 0.00 C ATOM 143 CE3 TRP A 8 -1.605 -9.725 -1.918 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -3.679 -8.979 -3.661 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -1.492 -9.958 -3.298 1.00 0.00 C ATOM 146 CH2 TRP A 8 -2.527 -9.585 -4.168 1.00 0.00 C ATOM 0 H TRP A 8 -3.310 -6.426 0.765 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.179 -7.673 2.514 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.718 -9.726 1.161 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.132 -9.174 2.039 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.976 -7.801 0.664 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.646 -7.814 -1.832 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.802 -10.017 -1.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.479 -8.691 -4.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.603 -10.427 -3.692 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.433 -9.766 -5.229 1.00 0.00 H new ATOM 157 N TRP A 9 -0.303 -6.039 0.385 1.00 0.00 N ATOM 158 CA TRP A 9 0.673 -5.656 -0.666 1.00 0.00 C ATOM 159 C TRP A 9 2.096 -6.003 -0.213 1.00 0.00 C ATOM 160 O TRP A 9 2.542 -5.555 0.824 1.00 0.00 O ATOM 161 CB TRP A 9 0.495 -4.146 -0.803 1.00 0.00 C ATOM 162 CG TRP A 9 1.089 -3.678 -2.090 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.945 -2.635 -2.238 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.872 -4.220 -3.417 1.00 0.00 C ATOM 165 NE1 TRP A 9 2.265 -2.514 -3.581 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.626 -3.471 -4.347 1.00 0.00 C ATOM 167 CE3 TRP A 9 0.098 -5.286 -3.890 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.610 -3.773 -5.710 1.00 0.00 C ATOM 169 CZ3 TRP A 9 0.076 -5.597 -5.259 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.831 -4.840 -6.169 1.00 0.00 C ATOM 0 H TRP A 9 -0.605 -5.280 0.996 1.00 0.00 H new ATOM 0 HA TRP A 9 0.514 -6.177 -1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.564 -3.891 -0.768 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.973 -3.637 0.034 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.315 -2.005 -1.443 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.895 -1.806 -3.958 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.486 -5.873 -3.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.194 -3.187 -6.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.524 -6.422 -5.613 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.810 -5.081 -7.222 1.00 0.00 H new ATOM 181 N PRO A 10 2.764 -6.794 -1.012 1.00 0.00 N ATOM 182 CA PRO A 10 4.153 -7.207 -0.688 1.00 0.00 C ATOM 183 C PRO A 10 5.096 -6.010 -0.816 1.00 0.00 C ATOM 184 O PRO A 10 6.009 -5.836 -0.032 1.00 0.00 O ATOM 185 CB PRO A 10 4.465 -8.272 -1.737 1.00 0.00 C ATOM 186 CG PRO A 10 3.548 -7.966 -2.877 1.00 0.00 C ATOM 187 CD PRO A 10 2.300 -7.370 -2.279 1.00 0.00 C ATOM 0 HA PRO A 10 4.271 -7.581 0.329 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.509 -8.228 -2.047 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.290 -9.275 -1.347 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.015 -7.269 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.314 -8.870 -3.439 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.867 -6.610 -2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.532 -8.127 -2.118 1.00 0.00 H new ATOM 195 N TRP A 11 4.872 -5.174 -1.792 1.00 0.00 N ATOM 196 CA TRP A 11 5.740 -3.978 -1.965 1.00 0.00 C ATOM 197 C TRP A 11 5.048 -2.752 -1.393 1.00 0.00 C ATOM 198 O TRP A 11 4.024 -2.844 -0.752 1.00 0.00 O ATOM 199 CB TRP A 11 5.934 -3.821 -3.473 1.00 0.00 C ATOM 200 CG TRP A 11 6.227 -5.154 -4.080 1.00 0.00 C ATOM 201 CD1 TRP A 11 7.294 -5.922 -3.771 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.471 -5.889 -5.086 1.00 0.00 C ATOM 203 NE1 TRP A 11 7.244 -7.083 -4.521 1.00 0.00 N ATOM 204 CE2 TRP A 11 6.138 -7.109 -5.347 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.284 -5.618 -5.789 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.644 -8.029 -6.274 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.784 -6.541 -6.724 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.463 -7.744 -6.965 1.00 0.00 C ATOM 0 H TRP A 11 4.123 -5.269 -2.478 1.00 0.00 H new ATOM 0 HA TRP A 11 6.694 -4.089 -1.449 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.038 -3.394 -3.923 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.752 -3.130 -3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.062 -5.670 -3.054 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.939 -7.828 -4.470 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.753 -4.695 -5.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.171 -8.954 -6.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.872 -6.322 -7.260 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.074 -8.450 -7.684 1.00 0.00 H new ATOM 219 N ARG A 12 5.620 -1.613 -1.626 1.00 0.00 N ATOM 220 CA ARG A 12 5.045 -0.330 -1.114 1.00 0.00 C ATOM 221 C ARG A 12 4.448 -0.501 0.291 1.00 0.00 C ATOM 222 O ARG A 12 4.662 -1.500 0.945 1.00 0.00 O ATOM 223 CB ARG A 12 3.974 0.080 -2.128 1.00 0.00 C ATOM 224 CG ARG A 12 4.425 1.350 -2.855 1.00 0.00 C ATOM 225 CD ARG A 12 5.320 0.976 -4.039 1.00 0.00 C ATOM 226 NE ARG A 12 4.479 0.092 -4.892 1.00 0.00 N ATOM 227 CZ ARG A 12 3.672 0.613 -5.776 1.00 0.00 C ATOM 228 NH1 ARG A 12 4.052 1.641 -6.484 1.00 0.00 N ATOM 229 NH2 ARG A 12 2.482 0.105 -5.951 1.00 0.00 N ATOM 0 H ARG A 12 6.482 -1.506 -2.161 1.00 0.00 H new ATOM 0 HA ARG A 12 5.814 0.436 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.809 -0.724 -2.845 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.025 0.255 -1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.557 1.908 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.967 2.001 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.642 1.862 -4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.221 0.462 -3.706 1.00 0.00 H new ATOM 0 HE ARG A 12 4.533 -0.921 -4.786 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.981 2.039 -6.347 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.420 2.047 -7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.184 -0.698 -5.397 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.851 0.511 -6.641 1.00 0.00 H new ATOM 243 N ARG A 13 3.711 0.493 0.744 1.00 0.00 N ATOM 244 CA ARG A 13 3.071 0.474 2.097 1.00 0.00 C ATOM 245 C ARG A 13 3.009 1.904 2.623 1.00 0.00 C ATOM 246 O ARG A 13 3.752 2.295 3.501 1.00 0.00 O ATOM 247 CB ARG A 13 3.941 -0.393 3.017 1.00 0.00 C ATOM 248 CG ARG A 13 3.619 -0.080 4.480 1.00 0.00 C ATOM 249 CD ARG A 13 3.556 -1.382 5.281 1.00 0.00 C ATOM 250 NE ARG A 13 2.157 -1.453 5.787 1.00 0.00 N ATOM 251 CZ ARG A 13 1.906 -1.210 7.044 1.00 0.00 C ATOM 252 NH1 ARG A 13 1.752 0.020 7.452 1.00 0.00 N ATOM 253 NH2 ARG A 13 1.807 -2.197 7.891 1.00 0.00 N ATOM 0 H ARG A 13 3.524 1.342 0.210 1.00 0.00 H new ATOM 0 HA ARG A 13 2.061 0.066 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.762 -1.449 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.996 -0.205 2.819 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.380 0.579 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.668 0.448 4.549 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.794 -2.242 4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.273 -1.376 6.102 1.00 0.00 H new ATOM 0 HE ARG A 13 1.396 -1.691 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.828 0.791 6.788 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.556 0.211 8.435 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.926 -3.158 7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.611 -2.008 8.874 1.00 0.00 H new ATOM 267 N CYS A 14 2.130 2.685 2.078 1.00 0.00 N ATOM 268 CA CYS A 14 2.003 4.091 2.511 1.00 0.00 C ATOM 269 C CYS A 14 0.842 4.236 3.489 1.00 0.00 C ATOM 270 O CYS A 14 0.656 3.434 4.382 1.00 0.00 O ATOM 271 CB CYS A 14 1.735 4.852 1.212 1.00 0.00 C ATOM 272 SG CYS A 14 2.590 6.444 1.254 1.00 0.00 S ATOM 0 H CYS A 14 1.485 2.403 1.340 1.00 0.00 H new ATOM 0 HA CYS A 14 2.885 4.464 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.077 4.267 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.664 5.006 1.084 1.00 0.00 H new ATOM 277 N LYS A 15 0.075 5.259 3.325 1.00 0.00 N ATOM 278 CA LYS A 15 -1.079 5.494 4.232 1.00 0.00 C ATOM 279 C LYS A 15 -1.806 4.178 4.521 1.00 0.00 C ATOM 280 O LYS A 15 -2.538 3.674 3.692 1.00 0.00 O ATOM 281 CB LYS A 15 -1.989 6.458 3.472 1.00 0.00 C ATOM 282 CG LYS A 15 -3.167 6.855 4.362 1.00 0.00 C ATOM 283 CD LYS A 15 -3.851 8.094 3.781 1.00 0.00 C ATOM 284 CE LYS A 15 -4.170 9.078 4.908 1.00 0.00 C ATOM 285 NZ LYS A 15 -4.849 10.221 4.238 1.00 0.00 N ATOM 0 H LYS A 15 0.194 5.958 2.592 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.771 5.900 5.196 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.429 7.345 3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.352 5.988 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.879 6.032 4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.819 7.060 5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.203 8.568 3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.767 7.808 3.264 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.814 8.622 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.263 9.402 5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.100 10.940 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.210 10.639 3.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.712 9.884 3.766 1.00 0.00 H new