USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -1.724 8.200 -1.460 1.00 0.00 N ATOM 23 CA CYS A 2 -0.819 7.040 -1.214 1.00 0.00 C ATOM 24 C CYS A 2 -1.612 5.739 -1.189 1.00 0.00 C ATOM 25 O CYS A 2 -2.811 5.723 -0.988 1.00 0.00 O ATOM 26 CB CYS A 2 -0.188 7.302 0.152 1.00 0.00 C ATOM 27 SG CYS A 2 0.727 5.836 0.682 1.00 0.00 S ATOM 0 HA CYS A 2 -0.068 6.940 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.480 8.161 0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.961 7.545 0.881 1.00 0.00 H new ATOM 32 N LEU A 3 -0.938 4.650 -1.393 1.00 0.00 N ATOM 33 CA LEU A 3 -1.625 3.326 -1.390 1.00 0.00 C ATOM 34 C LEU A 3 -2.232 3.040 -0.016 1.00 0.00 C ATOM 35 O LEU A 3 -1.533 2.865 0.962 1.00 0.00 O ATOM 36 CB LEU A 3 -0.528 2.312 -1.711 1.00 0.00 C ATOM 37 CG LEU A 3 -1.019 1.362 -2.802 1.00 0.00 C ATOM 38 CD1 LEU A 3 -1.487 2.171 -4.013 1.00 0.00 C ATOM 39 CD2 LEU A 3 0.125 0.437 -3.220 1.00 0.00 C ATOM 0 H LEU A 3 0.067 4.614 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.443 3.287 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.374 2.828 -2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.264 1.750 -0.815 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.850 0.768 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.837 1.492 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.300 2.833 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.657 2.765 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.222 -0.242 -3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.954 1.033 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.460 -0.140 -2.358 1.00 0.00 H new ATOM 51 N LYS A 4 -3.530 2.974 0.055 1.00 0.00 N ATOM 52 CA LYS A 4 -4.195 2.682 1.344 1.00 0.00 C ATOM 53 C LYS A 4 -5.221 1.579 1.130 1.00 0.00 C ATOM 54 O LYS A 4 -6.204 1.465 1.834 1.00 0.00 O ATOM 55 CB LYS A 4 -4.869 3.987 1.766 1.00 0.00 C ATOM 56 CG LYS A 4 -4.371 4.395 3.154 1.00 0.00 C ATOM 57 CD LYS A 4 -5.205 5.569 3.671 1.00 0.00 C ATOM 58 CE LYS A 4 -6.582 5.067 4.106 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.474 6.255 4.007 1.00 0.00 N ATOM 0 H LYS A 4 -4.161 3.112 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.500 2.341 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.648 4.773 1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.952 3.861 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.445 3.552 3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.319 4.676 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.699 6.046 4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.311 6.324 2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.929 4.258 3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.556 4.676 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.439 5.989 4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.123 7.006 4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.484 6.601 3.026 1.00 0.00 H new ATOM 73 N LYS A 5 -4.981 0.767 0.148 1.00 0.00 N ATOM 74 CA LYS A 5 -5.911 -0.348 -0.159 1.00 0.00 C ATOM 75 C LYS A 5 -5.131 -1.637 -0.419 1.00 0.00 C ATOM 76 O LYS A 5 -3.919 -1.670 -0.342 1.00 0.00 O ATOM 77 CB LYS A 5 -6.661 0.092 -1.416 1.00 0.00 C ATOM 78 CG LYS A 5 -5.667 0.281 -2.564 1.00 0.00 C ATOM 79 CD LYS A 5 -5.139 1.716 -2.553 1.00 0.00 C ATOM 80 CE LYS A 5 -5.706 2.479 -3.752 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.015 3.012 -3.284 1.00 0.00 N ATOM 0 H LYS A 5 -4.168 0.828 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.591 -0.554 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.408 -0.654 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.195 1.023 -1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.840 -0.422 -2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.151 0.068 -3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.424 2.212 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.050 1.714 -2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.039 3.284 -4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.832 1.823 -4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.466 3.549 -4.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.632 2.222 -3.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.863 3.638 -2.467 1.00 0.00 H new ATOM 95 N TRP A 6 -5.826 -2.698 -0.717 1.00 0.00 N ATOM 96 CA TRP A 6 -5.150 -4.003 -0.981 1.00 0.00 C ATOM 97 C TRP A 6 -4.510 -4.537 0.302 1.00 0.00 C ATOM 98 O TRP A 6 -3.398 -4.183 0.641 1.00 0.00 O ATOM 99 CB TRP A 6 -4.077 -3.710 -2.034 1.00 0.00 C ATOM 100 CG TRP A 6 -4.653 -2.859 -3.120 1.00 0.00 C ATOM 101 CD1 TRP A 6 -5.957 -2.834 -3.477 1.00 0.00 C ATOM 102 CD2 TRP A 6 -3.969 -1.917 -3.997 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.118 -1.935 -4.517 1.00 0.00 N ATOM 104 CE2 TRP A 6 -4.921 -1.345 -4.873 1.00 0.00 C ATOM 105 CE3 TRP A 6 -2.629 -1.507 -4.115 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -4.557 -0.399 -5.832 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.259 -0.556 -5.080 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.221 -0.004 -5.936 1.00 0.00 C ATOM 0 H TRP A 6 -6.843 -2.719 -0.790 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.854 -4.760 -1.327 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.230 -3.203 -1.572 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.700 -4.643 -2.452 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.744 -3.419 -3.025 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.011 -1.733 -4.966 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.880 -1.926 -3.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.302 0.025 -6.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.227 -0.248 -5.163 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.930 0.727 -6.676 1.00 0.00 H new ATOM 119 N PRO A 7 -5.247 -5.377 0.973 1.00 0.00 N ATOM 120 CA PRO A 7 -4.765 -5.982 2.240 1.00 0.00 C ATOM 121 C PRO A 7 -3.660 -7.011 1.974 1.00 0.00 C ATOM 122 O PRO A 7 -3.065 -7.541 2.890 1.00 0.00 O ATOM 123 CB PRO A 7 -6.013 -6.652 2.812 1.00 0.00 C ATOM 124 CG PRO A 7 -6.890 -6.913 1.629 1.00 0.00 C ATOM 125 CD PRO A 7 -6.592 -5.838 0.615 1.00 0.00 C ATOM 0 HA PRO A 7 -4.327 -5.251 2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.762 -7.578 3.329 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.510 -6.007 3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.693 -7.901 1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.941 -6.892 1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.623 -6.229 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.319 -5.027 0.667 1.00 0.00 H new ATOM 133 N TRP A 8 -3.372 -7.295 0.731 1.00 0.00 N ATOM 134 CA TRP A 8 -2.298 -8.281 0.428 1.00 0.00 C ATOM 135 C TRP A 8 -1.226 -7.637 -0.451 1.00 0.00 C ATOM 136 O TRP A 8 -0.771 -8.216 -1.418 1.00 0.00 O ATOM 137 CB TRP A 8 -2.980 -9.420 -0.327 1.00 0.00 C ATOM 138 CG TRP A 8 -3.671 -8.860 -1.519 1.00 0.00 C ATOM 139 CD1 TRP A 8 -4.894 -8.303 -1.494 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.206 -8.781 -2.896 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.221 -7.882 -2.770 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.211 -8.156 -3.672 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.024 -9.186 -3.542 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.048 -7.939 -5.040 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -1.858 -8.971 -4.920 1.00 0.00 C ATOM 146 CH2 TRP A 8 -2.867 -8.348 -5.667 1.00 0.00 C ATOM 0 H TRP A 8 -3.833 -6.888 -0.083 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.809 -8.635 1.336 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.244 -10.164 -0.632 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.696 -9.927 0.321 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.520 -8.201 -0.620 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.100 -7.425 -3.015 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.239 -9.665 -2.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.829 -7.458 -5.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.947 -9.288 -5.407 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.732 -8.184 -6.726 1.00 0.00 H new ATOM 157 N TRP A 9 -0.821 -6.442 -0.128 1.00 0.00 N ATOM 158 CA TRP A 9 0.213 -5.759 -0.946 1.00 0.00 C ATOM 159 C TRP A 9 1.612 -6.172 -0.474 1.00 0.00 C ATOM 160 O TRP A 9 1.929 -6.063 0.694 1.00 0.00 O ATOM 161 CB TRP A 9 -0.037 -4.277 -0.688 1.00 0.00 C ATOM 162 CG TRP A 9 0.632 -3.462 -1.742 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.471 -2.423 -1.523 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.520 -3.602 -3.180 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.883 -1.920 -2.747 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.320 -2.617 -3.800 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.197 -4.488 -3.993 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.406 -2.515 -5.189 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.117 -4.393 -5.391 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.684 -3.407 -5.989 1.00 0.00 C ATOM 0 H TRP A 9 -1.164 -5.908 0.671 1.00 0.00 H new ATOM 0 HA TRP A 9 0.159 -6.009 -2.006 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.108 -4.075 -0.684 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.344 -4.000 0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.770 -2.048 -0.555 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.522 -1.133 -2.857 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.816 -5.249 -3.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.024 -1.754 -5.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.674 -5.081 -6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.743 -3.337 -7.065 1.00 0.00 H new ATOM 181 N PRO A 10 2.403 -6.643 -1.402 1.00 0.00 N ATOM 182 CA PRO A 10 3.782 -7.088 -1.078 1.00 0.00 C ATOM 183 C PRO A 10 4.677 -5.885 -0.764 1.00 0.00 C ATOM 184 O PRO A 10 5.457 -5.906 0.167 1.00 0.00 O ATOM 185 CB PRO A 10 4.241 -7.792 -2.352 1.00 0.00 C ATOM 186 CG PRO A 10 3.412 -7.192 -3.443 1.00 0.00 C ATOM 187 CD PRO A 10 2.093 -6.803 -2.827 1.00 0.00 C ATOM 0 HA PRO A 10 3.827 -7.733 -0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.304 -7.632 -2.530 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.087 -8.869 -2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.909 -6.322 -3.872 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.264 -7.906 -4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.708 -5.879 -3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.335 -7.570 -2.987 1.00 0.00 H new ATOM 195 N TRP A 11 4.568 -4.837 -1.532 1.00 0.00 N ATOM 196 CA TRP A 11 5.410 -3.633 -1.273 1.00 0.00 C ATOM 197 C TRP A 11 4.642 -2.634 -0.424 1.00 0.00 C ATOM 198 O TRP A 11 3.563 -2.904 0.060 1.00 0.00 O ATOM 199 CB TRP A 11 5.713 -3.033 -2.648 1.00 0.00 C ATOM 200 CG TRP A 11 6.003 -4.123 -3.629 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.947 -5.075 -3.468 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.367 -4.389 -4.913 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.934 -5.911 -4.569 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.977 -5.529 -5.489 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.332 -3.759 -5.627 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.574 -6.026 -6.729 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.923 -4.257 -6.875 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.543 -5.388 -7.424 1.00 0.00 C ATOM 0 H TRP A 11 3.934 -4.761 -2.327 1.00 0.00 H new ATOM 0 HA TRP A 11 6.323 -3.887 -0.735 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.864 -2.441 -2.990 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.566 -2.358 -2.579 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.605 -5.168 -2.617 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.555 -6.712 -4.687 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.849 -2.887 -5.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.055 -6.897 -7.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.127 -3.766 -7.414 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.224 -5.766 -8.384 1.00 0.00 H new ATOM 219 N ARG A 12 5.203 -1.482 -0.244 1.00 0.00 N ATOM 220 CA ARG A 12 4.526 -0.437 0.575 1.00 0.00 C ATOM 221 C ARG A 12 5.462 0.754 0.799 1.00 0.00 C ATOM 222 O ARG A 12 6.646 0.675 0.547 1.00 0.00 O ATOM 223 CB ARG A 12 4.199 -1.122 1.901 1.00 0.00 C ATOM 224 CG ARG A 12 2.698 -1.411 1.972 1.00 0.00 C ATOM 225 CD ARG A 12 2.153 -0.958 3.328 1.00 0.00 C ATOM 226 NE ARG A 12 1.578 -2.187 3.942 1.00 0.00 N ATOM 227 CZ ARG A 12 2.199 -2.777 4.927 1.00 0.00 C ATOM 228 NH1 ARG A 12 2.200 -2.236 6.115 1.00 0.00 N ATOM 229 NH2 ARG A 12 2.819 -3.908 4.723 1.00 0.00 N ATOM 0 H ARG A 12 6.108 -1.211 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 12 3.633 -0.047 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.763 -2.050 1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.497 -0.485 2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.179 -0.891 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.515 -2.476 1.833 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.943 -0.538 3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.395 -0.184 3.210 1.00 0.00 H new ATOM 0 HE ARG A 12 0.699 -2.568 3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.716 -1.352 6.273 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.685 -2.697 6.885 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.818 -4.330 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.304 -4.369 5.492 1.00 0.00 H new ATOM 243 N ARG A 13 4.929 1.847 1.286 1.00 0.00 N ATOM 244 CA ARG A 13 5.746 3.059 1.553 1.00 0.00 C ATOM 245 C ARG A 13 4.819 4.264 1.668 1.00 0.00 C ATOM 246 O ARG A 13 4.773 5.125 0.811 1.00 0.00 O ATOM 247 CB ARG A 13 6.709 3.214 0.367 1.00 0.00 C ATOM 248 CG ARG A 13 7.236 4.650 0.311 1.00 0.00 C ATOM 249 CD ARG A 13 8.758 4.630 0.148 1.00 0.00 C ATOM 250 NE ARG A 13 9.119 6.017 -0.255 1.00 0.00 N ATOM 251 CZ ARG A 13 9.811 6.772 0.553 1.00 0.00 C ATOM 252 NH1 ARG A 13 11.054 6.479 0.817 1.00 0.00 N ATOM 253 NH2 ARG A 13 9.258 7.823 1.097 1.00 0.00 N ATOM 0 H ARG A 13 3.940 1.947 1.513 1.00 0.00 H new ATOM 0 HA ARG A 13 6.309 2.979 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.540 2.516 0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.197 2.968 -0.563 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.778 5.185 -0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.964 5.184 1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.251 4.348 1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.065 3.907 -0.607 1.00 0.00 H new ATOM 0 HE ARG A 13 8.825 6.377 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.486 5.659 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.594 7.070 1.449 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.286 8.053 0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.798 8.414 1.729 1.00 0.00 H new ATOM 267 N CYS A 14 4.074 4.316 2.729 1.00 0.00 N ATOM 268 CA CYS A 14 3.134 5.437 2.938 1.00 0.00 C ATOM 269 C CYS A 14 3.624 6.318 4.084 1.00 0.00 C ATOM 270 O CYS A 14 4.784 6.669 4.163 1.00 0.00 O ATOM 271 CB CYS A 14 1.808 4.757 3.287 1.00 0.00 C ATOM 272 SG CYS A 14 0.435 5.766 2.680 1.00 0.00 S ATOM 0 H CYS A 14 4.078 3.616 3.471 1.00 0.00 H new ATOM 0 HA CYS A 14 3.040 6.087 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.768 3.763 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.727 4.625 4.366 1.00 0.00 H new ATOM 277 N LYS A 15 2.739 6.676 4.959 1.00 0.00 N ATOM 278 CA LYS A 15 3.112 7.541 6.113 1.00 0.00 C ATOM 279 C LYS A 15 4.498 7.164 6.645 1.00 0.00 C ATOM 280 O LYS A 15 4.648 6.198 7.366 1.00 0.00 O ATOM 281 CB LYS A 15 2.041 7.271 7.171 1.00 0.00 C ATOM 282 CG LYS A 15 2.469 7.892 8.502 1.00 0.00 C ATOM 283 CD LYS A 15 1.320 7.789 9.508 1.00 0.00 C ATOM 284 CE LYS A 15 1.712 6.829 10.634 1.00 0.00 C ATOM 285 NZ LYS A 15 0.420 6.395 11.235 1.00 0.00 N ATOM 0 H LYS A 15 1.756 6.405 4.928 1.00 0.00 H new ATOM 0 HA LYS A 15 3.160 8.594 5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.087 7.690 6.852 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.894 6.197 7.289 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.351 7.380 8.887 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.746 8.936 8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.092 8.773 9.918 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.418 7.434 9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.275 5.978 10.250 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.345 7.323 11.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.605 5.734 12.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.090 7.225 11.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.158 5.923 10.511 1.00 0.00 H new