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+ -110:sc= -0.638 (180deg=-1.66) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -2.019 8.358 -1.749 1.00 0.00 N ATOM 23 CA CYS A 2 -0.991 7.292 -1.563 1.00 0.00 C ATOM 24 C CYS A 2 -1.655 5.927 -1.421 1.00 0.00 C ATOM 25 O CYS A 2 -2.829 5.814 -1.128 1.00 0.00 O ATOM 26 CB CYS A 2 -0.257 7.664 -0.276 1.00 0.00 C ATOM 27 SG CYS A 2 0.850 6.313 0.198 1.00 0.00 S ATOM 0 HA CYS A 2 -0.315 7.226 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.313 8.582 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.974 7.858 0.522 1.00 0.00 H new ATOM 32 N LEU A 3 -0.898 4.894 -1.634 1.00 0.00 N ATOM 33 CA LEU A 3 -1.442 3.514 -1.526 1.00 0.00 C ATOM 34 C LEU A 3 -2.050 3.261 -0.144 1.00 0.00 C ATOM 35 O LEU A 3 -2.907 3.995 0.308 1.00 0.00 O ATOM 36 CB LEU A 3 -0.229 2.625 -1.779 1.00 0.00 C ATOM 37 CG LEU A 3 -0.697 1.273 -2.310 1.00 0.00 C ATOM 38 CD1 LEU A 3 -1.516 1.478 -3.587 1.00 0.00 C ATOM 39 CD2 LEU A 3 0.521 0.414 -2.626 1.00 0.00 C ATOM 0 H LEU A 3 0.090 4.946 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.252 3.324 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.440 3.099 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.337 2.491 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.315 0.780 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.849 0.511 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.383 2.100 -3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.899 1.969 -4.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.195 -0.554 -3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.132 0.912 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.109 0.269 -1.720 1.00 0.00 H new ATOM 51 N LYS A 4 -1.643 2.200 0.501 1.00 0.00 N ATOM 52 CA LYS A 4 -2.207 1.835 1.837 1.00 0.00 C ATOM 53 C LYS A 4 -3.517 1.094 1.620 1.00 0.00 C ATOM 54 O LYS A 4 -4.373 1.021 2.480 1.00 0.00 O ATOM 55 CB LYS A 4 -2.420 3.141 2.610 1.00 0.00 C ATOM 56 CG LYS A 4 -2.059 2.928 4.082 1.00 0.00 C ATOM 57 CD LYS A 4 -2.479 4.155 4.892 1.00 0.00 C ATOM 58 CE LYS A 4 -3.024 3.709 6.250 1.00 0.00 C ATOM 59 NZ LYS A 4 -2.548 4.739 7.214 1.00 0.00 N ATOM 0 H LYS A 4 -0.931 1.558 0.153 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.541 1.185 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.803 3.933 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.458 3.463 2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.558 2.038 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.987 2.761 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.627 4.821 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.239 4.718 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.112 3.652 6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.656 2.718 6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.883 4.501 8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.508 4.766 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.920 5.670 6.939 1.00 0.00 H new ATOM 73 N LYS A 5 -3.654 0.530 0.457 1.00 0.00 N ATOM 74 CA LYS A 5 -4.874 -0.241 0.114 1.00 0.00 C ATOM 75 C LYS A 5 -4.480 -1.672 -0.253 1.00 0.00 C ATOM 76 O LYS A 5 -3.318 -2.023 -0.244 1.00 0.00 O ATOM 77 CB LYS A 5 -5.483 0.482 -1.089 1.00 0.00 C ATOM 78 CG LYS A 5 -4.439 0.593 -2.201 1.00 0.00 C ATOM 79 CD LYS A 5 -5.068 1.242 -3.435 1.00 0.00 C ATOM 80 CE LYS A 5 -5.732 2.563 -3.037 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.175 2.232 -2.869 1.00 0.00 N ATOM 0 H LYS A 5 -2.956 0.572 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.583 -0.300 0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.357 -0.061 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.824 1.475 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.591 1.186 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.056 -0.396 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.306 1.420 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.805 0.571 -3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.307 2.956 -2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.588 3.324 -3.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.723 2.667 -3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.300 1.200 -2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.511 2.597 -1.955 1.00 0.00 H new ATOM 95 N TRP A 6 -5.436 -2.501 -0.559 1.00 0.00 N ATOM 96 CA TRP A 6 -5.117 -3.914 -0.913 1.00 0.00 C ATOM 97 C TRP A 6 -4.546 -4.635 0.310 1.00 0.00 C ATOM 98 O TRP A 6 -3.398 -4.451 0.665 1.00 0.00 O ATOM 99 CB TRP A 6 -4.071 -3.842 -2.033 1.00 0.00 C ATOM 100 CG TRP A 6 -4.502 -2.851 -3.071 1.00 0.00 C ATOM 101 CD1 TRP A 6 -5.781 -2.496 -3.319 1.00 0.00 C ATOM 102 CD2 TRP A 6 -3.678 -2.092 -4.005 1.00 0.00 C ATOM 103 NE1 TRP A 6 -5.799 -1.566 -4.343 1.00 0.00 N ATOM 104 CE2 TRP A 6 -4.527 -1.284 -4.799 1.00 0.00 C ATOM 105 CE3 TRP A 6 -2.294 -2.025 -4.238 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -4.020 -0.440 -5.788 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -1.780 -1.176 -5.233 1.00 0.00 C ATOM 108 CH2 TRP A 6 -2.641 -0.385 -6.007 1.00 0.00 C ATOM 0 H TRP A 6 -6.427 -2.262 -0.580 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.001 -4.464 -1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.104 -3.553 -1.621 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.943 -4.825 -2.487 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.649 -2.877 -2.802 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.648 -1.141 -4.715 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.621 -2.630 -3.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.689 0.167 -6.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.714 -1.133 -5.403 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.239 0.265 -6.770 1.00 0.00 H new ATOM 119 N PRO A 7 -5.379 -5.431 0.916 1.00 0.00 N ATOM 120 CA PRO A 7 -4.976 -6.198 2.123 1.00 0.00 C ATOM 121 C PRO A 7 -3.937 -7.267 1.772 1.00 0.00 C ATOM 122 O PRO A 7 -3.417 -7.945 2.635 1.00 0.00 O ATOM 123 CB PRO A 7 -6.283 -6.833 2.594 1.00 0.00 C ATOM 124 CG PRO A 7 -7.135 -6.896 1.368 1.00 0.00 C ATOM 125 CD PRO A 7 -6.769 -5.696 0.536 1.00 0.00 C ATOM 0 HA PRO A 7 -4.509 -5.576 2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.114 -7.826 3.010 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.755 -6.236 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.956 -7.820 0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.193 -6.880 1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.862 -5.903 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.414 -4.845 0.753 1.00 0.00 H new ATOM 133 N TRP A 8 -3.621 -7.419 0.514 1.00 0.00 N ATOM 134 CA TRP A 8 -2.608 -8.439 0.126 1.00 0.00 C ATOM 135 C TRP A 8 -1.501 -7.791 -0.704 1.00 0.00 C ATOM 136 O TRP A 8 -1.029 -8.348 -1.675 1.00 0.00 O ATOM 137 CB TRP A 8 -3.359 -9.481 -0.704 1.00 0.00 C ATOM 138 CG TRP A 8 -3.955 -8.822 -1.901 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.057 -8.047 -1.878 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.505 -8.858 -3.287 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.322 -7.603 -3.162 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.391 -8.078 -4.066 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.427 -9.487 -3.935 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.214 -7.925 -5.442 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.245 -9.335 -5.320 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.136 -8.556 -6.071 1.00 0.00 C ATOM 0 H TRP A 8 -4.019 -6.883 -0.257 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.136 -8.891 0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.679 -10.275 -1.013 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.141 -9.946 -0.104 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.639 -7.810 -1.000 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.107 -7.000 -3.410 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.735 -10.090 -3.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.904 -7.324 -6.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.414 -9.821 -5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.990 -8.443 -7.135 1.00 0.00 H new ATOM 157 N TRP A 9 -1.086 -6.615 -0.330 1.00 0.00 N ATOM 158 CA TRP A 9 -0.017 -5.922 -1.090 1.00 0.00 C ATOM 159 C TRP A 9 1.339 -6.141 -0.409 1.00 0.00 C ATOM 160 O TRP A 9 1.486 -5.892 0.771 1.00 0.00 O ATOM 161 CB TRP A 9 -0.427 -4.457 -1.031 1.00 0.00 C ATOM 162 CG TRP A 9 0.279 -3.692 -2.099 1.00 0.00 C ATOM 163 CD1 TRP A 9 0.962 -2.538 -1.922 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.376 -4.012 -3.508 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.473 -2.133 -3.144 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.135 -3.012 -4.154 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.123 -5.071 -4.275 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.393 -3.064 -5.525 1.00 0.00 C ATOM 169 CZ3 TRP A 9 0.130 -5.131 -5.654 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.887 -4.128 -6.279 1.00 0.00 C ATOM 0 H TRP A 9 -1.445 -6.102 0.475 1.00 0.00 H new ATOM 0 HA TRP A 9 0.091 -6.284 -2.112 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.506 -4.366 -1.158 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.185 -4.041 -0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.088 -2.019 -0.984 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.030 -1.290 -3.281 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.707 -5.847 -3.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.978 -2.290 -5.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.260 -5.953 -6.237 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.079 -4.178 -7.341 1.00 0.00 H new ATOM 181 N PRO A 10 2.284 -6.610 -1.179 1.00 0.00 N ATOM 182 CA PRO A 10 3.644 -6.878 -0.642 1.00 0.00 C ATOM 183 C PRO A 10 4.388 -5.567 -0.371 1.00 0.00 C ATOM 184 O PRO A 10 5.075 -5.428 0.622 1.00 0.00 O ATOM 185 CB PRO A 10 4.319 -7.666 -1.761 1.00 0.00 C ATOM 186 CG PRO A 10 3.592 -7.274 -3.007 1.00 0.00 C ATOM 187 CD PRO A 10 2.180 -6.934 -2.606 1.00 0.00 C ATOM 0 HA PRO A 10 3.630 -7.415 0.306 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.379 -7.423 -1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.249 -8.739 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.074 -6.420 -3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.601 -8.089 -3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.794 -6.091 -3.179 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.504 -7.772 -2.777 1.00 0.00 H new ATOM 195 N TRP A 11 4.260 -4.605 -1.244 1.00 0.00 N ATOM 196 CA TRP A 11 4.963 -3.306 -1.030 1.00 0.00 C ATOM 197 C TRP A 11 4.013 -2.286 -0.421 1.00 0.00 C ATOM 198 O TRP A 11 2.886 -2.584 -0.080 1.00 0.00 O ATOM 199 CB TRP A 11 5.419 -2.839 -2.415 1.00 0.00 C ATOM 200 CG TRP A 11 5.882 -4.008 -3.224 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.909 -4.817 -2.890 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.357 -4.510 -4.486 1.00 0.00 C ATOM 203 NE1 TRP A 11 7.052 -5.787 -3.866 1.00 0.00 N ATOM 204 CE2 TRP A 11 6.117 -5.640 -4.871 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.306 -4.100 -5.326 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.845 -6.339 -6.048 1.00 0.00 C ATOM 207 CZ3 TRP A 11 4.029 -4.800 -6.512 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.797 -5.918 -6.872 1.00 0.00 C ATOM 0 H TRP A 11 3.700 -4.661 -2.095 1.00 0.00 H new ATOM 0 HA TRP A 11 5.805 -3.417 -0.347 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.599 -2.335 -2.926 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.226 -2.113 -2.315 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.520 -4.723 -2.005 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.761 -6.520 -3.846 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.708 -3.242 -5.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.440 -7.199 -6.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.220 -4.476 -7.150 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.579 -6.453 -7.785 1.00 0.00 H new ATOM 219 N ARG A 12 4.473 -1.084 -0.283 1.00 0.00 N ATOM 220 CA ARG A 12 3.619 -0.013 0.306 1.00 0.00 C ATOM 221 C ARG A 12 4.386 1.317 0.350 1.00 0.00 C ATOM 222 O ARG A 12 4.559 1.965 -0.664 1.00 0.00 O ATOM 223 CB ARG A 12 3.278 -0.503 1.718 1.00 0.00 C ATOM 224 CG ARG A 12 4.521 -1.110 2.377 1.00 0.00 C ATOM 225 CD ARG A 12 4.269 -2.589 2.683 1.00 0.00 C ATOM 226 NE ARG A 12 4.445 -2.712 4.156 1.00 0.00 N ATOM 227 CZ ARG A 12 3.755 -3.595 4.825 1.00 0.00 C ATOM 228 NH1 ARG A 12 2.475 -3.724 4.606 1.00 0.00 N ATOM 229 NH2 ARG A 12 4.346 -4.350 5.710 1.00 0.00 N ATOM 0 H ARG A 12 5.411 -0.788 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 12 2.719 0.169 -0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.906 0.326 2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.482 -1.246 1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.382 -1.006 1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.757 -0.573 3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.267 -2.890 2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.970 -3.228 2.147 1.00 0.00 H new ATOM 0 HE ARG A 12 5.105 -2.106 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.014 -3.135 3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.935 -4.414 5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.347 -4.250 5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.807 -5.040 6.233 1.00 0.00 H new ATOM 243 N ARG A 13 4.833 1.737 1.512 1.00 0.00 N ATOM 244 CA ARG A 13 5.575 3.027 1.625 1.00 0.00 C ATOM 245 C ARG A 13 4.587 4.178 1.581 1.00 0.00 C ATOM 246 O ARG A 13 4.606 5.015 0.701 1.00 0.00 O ATOM 247 CB ARG A 13 6.547 3.077 0.442 1.00 0.00 C ATOM 248 CG ARG A 13 7.937 3.478 0.939 1.00 0.00 C ATOM 249 CD ARG A 13 8.235 4.918 0.518 1.00 0.00 C ATOM 250 NE ARG A 13 9.114 4.797 -0.677 1.00 0.00 N ATOM 251 CZ ARG A 13 9.407 5.855 -1.383 1.00 0.00 C ATOM 252 NH1 ARG A 13 9.551 7.011 -0.796 1.00 0.00 N ATOM 253 NH2 ARG A 13 9.553 5.755 -2.675 1.00 0.00 N ATOM 0 H ARG A 13 4.712 1.234 2.391 1.00 0.00 H new ATOM 0 HA ARG A 13 6.125 3.105 2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.591 2.104 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.195 3.792 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.987 3.388 2.024 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.690 2.805 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.318 5.457 0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.730 5.468 1.318 1.00 0.00 H new ATOM 0 HE ARG A 13 9.488 3.886 -0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.435 7.088 0.214 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.780 7.838 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.438 4.851 -3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.782 6.581 -3.228 1.00 0.00 H new ATOM 267 N CYS A 14 3.728 4.210 2.548 1.00 0.00 N ATOM 268 CA CYS A 14 2.711 5.281 2.627 1.00 0.00 C ATOM 269 C CYS A 14 2.880 6.054 3.930 1.00 0.00 C ATOM 270 O CYS A 14 3.972 6.425 4.315 1.00 0.00 O ATOM 271 CB CYS A 14 1.370 4.545 2.599 1.00 0.00 C ATOM 272 SG CYS A 14 0.087 5.641 1.941 1.00 0.00 S ATOM 0 H CYS A 14 3.686 3.525 3.303 1.00 0.00 H new ATOM 0 HA CYS A 14 2.792 6.004 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.448 3.649 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.102 4.218 3.604 1.00 0.00 H new ATOM 277 N LYS A 15 1.806 6.298 4.605 1.00 0.00 N ATOM 278 CA LYS A 15 1.870 7.046 5.885 1.00 0.00 C ATOM 279 C LYS A 15 3.035 6.538 6.738 1.00 0.00 C ATOM 280 O LYS A 15 3.962 7.269 7.028 1.00 0.00 O ATOM 281 CB LYS A 15 0.536 6.767 6.575 1.00 0.00 C ATOM 282 CG LYS A 15 0.449 7.585 7.865 1.00 0.00 C ATOM 283 CD LYS A 15 -0.789 8.482 7.819 1.00 0.00 C ATOM 284 CE LYS A 15 -0.357 9.948 7.718 1.00 0.00 C ATOM 285 NZ LYS A 15 -1.616 10.703 7.465 1.00 0.00 N ATOM 0 H LYS A 15 0.869 6.008 4.324 1.00 0.00 H new ATOM 0 HA LYS A 15 2.033 8.113 5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.290 7.025 5.912 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.445 5.704 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.397 6.920 8.727 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.346 8.192 7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.412 8.216 6.965 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.393 8.331 8.713 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.126 10.282 8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.360 10.094 6.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.402 11.717 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.050 10.369 6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.277 10.551 8.254 1.00 0.00 H new