USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.609 1.367 0.081 1.00 0.00 N ATOM 26 CA TRP A 2 9.546 1.686 -0.825 1.00 0.00 C ATOM 27 C TRP A 2 8.211 1.419 -0.161 1.00 0.00 C ATOM 28 O TRP A 2 7.816 0.264 0.029 1.00 0.00 O ATOM 29 CB TRP A 2 9.681 0.866 -2.109 1.00 0.00 C ATOM 30 CG TRP A 2 8.747 1.281 -3.206 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.426 0.986 -3.312 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.078 2.051 -4.361 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.909 1.540 -4.456 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.908 2.193 -5.121 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.250 2.637 -4.821 1.00 0.00 C ATOM 36 CZ2 TRP A 2 7.880 2.897 -6.318 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.225 3.337 -6.010 1.00 0.00 C ATOM 38 CH2 TRP A 2 9.047 3.461 -6.745 1.00 0.00 C ATOM 0 HA TRP A 2 9.604 2.743 -1.086 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.706 0.945 -2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.505 -0.184 -1.876 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.864 0.400 -2.600 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.938 1.475 -4.760 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.167 2.546 -4.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.969 2.994 -6.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.132 3.796 -6.377 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.058 4.015 -7.672 1.00 0.00 H new ATOM 49 N CYS A 3 7.550 2.464 0.223 1.00 0.00 N ATOM 50 CA CYS A 3 6.237 2.358 0.796 1.00 0.00 C ATOM 51 C CYS A 3 5.229 2.899 -0.186 1.00 0.00 C ATOM 52 O CYS A 3 5.437 3.962 -0.781 1.00 0.00 O ATOM 53 CB CYS A 3 6.150 3.102 2.127 1.00 0.00 C ATOM 54 SG CYS A 3 7.219 2.434 3.446 1.00 0.00 S ATOM 0 H CYS A 3 7.902 3.419 0.150 1.00 0.00 H new ATOM 0 HA CYS A 3 6.022 1.309 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.411 4.147 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.116 3.083 2.471 1.00 0.00 H new ATOM 59 N PHE A 4 4.172 2.166 -0.396 1.00 0.00 N ATOM 60 CA PHE A 4 3.165 2.544 -1.354 1.00 0.00 C ATOM 61 C PHE A 4 1.788 2.238 -0.805 1.00 0.00 C ATOM 62 O PHE A 4 1.608 1.258 -0.071 1.00 0.00 O ATOM 63 CB PHE A 4 3.408 1.845 -2.719 1.00 0.00 C ATOM 64 CG PHE A 4 3.343 0.330 -2.702 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.320 -0.335 -3.354 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.302 -0.420 -2.041 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.257 -1.714 -3.345 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.240 -1.793 -2.028 1.00 0.00 C ATOM 69 CZ PHE A 4 3.215 -2.444 -2.681 1.00 0.00 C ATOM 0 H PHE A 4 3.982 1.290 0.090 1.00 0.00 H new ATOM 0 HA PHE A 4 3.229 3.618 -1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.671 2.214 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.388 2.144 -3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.562 0.231 -3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.110 0.081 -1.529 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.454 -2.220 -3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.995 -2.362 -1.506 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.165 -3.523 -2.671 1.00 0.00 H new ATOM 79 N ARG A 5 0.837 3.076 -1.123 1.00 0.00 N ATOM 80 CA ARG A 5 -0.505 2.935 -0.613 1.00 0.00 C ATOM 81 C ARG A 5 -1.403 2.327 -1.674 1.00 0.00 C ATOM 82 O ARG A 5 -1.604 2.910 -2.743 1.00 0.00 O ATOM 83 CB ARG A 5 -1.053 4.296 -0.168 1.00 0.00 C ATOM 84 CG ARG A 5 -2.357 4.216 0.609 1.00 0.00 C ATOM 85 CD ARG A 5 -2.853 5.597 1.019 1.00 0.00 C ATOM 86 NE ARG A 5 -3.355 6.393 -0.117 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.565 7.722 -0.087 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.134 8.449 0.942 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.164 8.321 -1.105 1.00 0.00 N ATOM 0 H ARG A 5 0.969 3.876 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.483 2.272 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.305 4.793 0.449 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.205 4.920 -1.049 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.114 3.723 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.214 3.602 1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.648 5.487 1.757 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.041 6.139 1.504 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.557 5.901 -0.987 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.641 7.999 1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.296 9.456 0.959 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.466 7.775 -1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.323 9.328 -1.082 1.00 0.00 H new ATOM 103 N VAL A 6 -1.913 1.161 -1.386 1.00 0.00 N ATOM 104 CA VAL A 6 -2.811 0.463 -2.275 1.00 0.00 C ATOM 105 C VAL A 6 -4.217 0.734 -1.802 1.00 0.00 C ATOM 106 O VAL A 6 -4.509 0.578 -0.615 1.00 0.00 O ATOM 107 CB VAL A 6 -2.573 -1.075 -2.240 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.460 -1.796 -3.249 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.113 -1.408 -2.481 1.00 0.00 C ATOM 0 H VAL A 6 -1.717 0.660 -0.519 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.642 0.811 -3.294 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.842 -1.424 -1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.270 -2.868 -3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.507 -1.602 -3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.238 -1.434 -4.253 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.977 -2.489 -2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.810 -1.031 -3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.501 -0.944 -1.708 1.00 0.00 H new ATOM 119 N CYS A 7 -5.067 1.157 -2.684 1.00 0.00 N ATOM 120 CA CYS A 7 -6.430 1.431 -2.318 1.00 0.00 C ATOM 121 C CYS A 7 -7.376 0.598 -3.150 1.00 0.00 C ATOM 122 O CYS A 7 -7.440 0.743 -4.384 1.00 0.00 O ATOM 123 CB CYS A 7 -6.753 2.919 -2.462 1.00 0.00 C ATOM 124 SG CYS A 7 -5.710 4.030 -1.454 1.00 0.00 S ATOM 0 H CYS A 7 -4.845 1.322 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.559 1.162 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.650 3.199 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.797 3.078 -2.191 1.00 0.00 H new ATOM 129 N TYR A 8 -8.079 -0.292 -2.509 1.00 0.00 N ATOM 130 CA TYR A 8 -9.036 -1.085 -3.203 1.00 0.00 C ATOM 131 C TYR A 8 -10.411 -0.803 -2.636 1.00 0.00 C ATOM 132 O TYR A 8 -10.635 -0.947 -1.431 1.00 0.00 O ATOM 133 CB TYR A 8 -8.675 -2.596 -3.184 1.00 0.00 C ATOM 134 CG TYR A 8 -8.939 -3.352 -1.891 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.131 -3.195 -0.781 1.00 0.00 C ATOM 136 CD2 TYR A 8 -10.002 -4.242 -1.808 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.375 -3.903 0.380 1.00 0.00 C ATOM 138 CE2 TYR A 8 -10.257 -4.948 -0.656 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.442 -4.778 0.437 1.00 0.00 C ATOM 140 OH TYR A 8 -9.688 -5.493 1.590 1.00 0.00 O ATOM 0 H TYR A 8 -8.003 -0.482 -1.510 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.032 -0.809 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.230 -3.087 -3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.616 -2.695 -3.424 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.297 -2.510 -0.822 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.642 -4.383 -2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.734 -3.773 1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.092 -5.631 -0.611 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.476 -6.061 1.461 1.00 0.00 H new ATOM 150 N ARG A 9 -11.288 -0.263 -3.486 1.00 0.00 N ATOM 151 CA ARG A 9 -12.699 0.020 -3.136 1.00 0.00 C ATOM 152 C ARG A 9 -12.791 1.065 -2.013 1.00 0.00 C ATOM 153 O ARG A 9 -13.820 1.194 -1.326 1.00 0.00 O ATOM 154 CB ARG A 9 -13.405 -1.281 -2.743 1.00 0.00 C ATOM 155 CG ARG A 9 -13.273 -2.346 -3.807 1.00 0.00 C ATOM 156 CD ARG A 9 -13.821 -3.669 -3.360 1.00 0.00 C ATOM 157 NE ARG A 9 -13.420 -4.732 -4.282 1.00 0.00 N ATOM 158 CZ ARG A 9 -13.470 -6.035 -4.017 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.068 -6.462 -2.911 1.00 0.00 N ATOM 160 NH2 ARG A 9 -12.936 -6.906 -4.867 1.00 0.00 N ATOM 0 H ARG A 9 -11.047 -0.005 -4.443 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.201 0.439 -4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.986 -1.651 -1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.461 -1.079 -2.562 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.797 -2.024 -4.707 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.222 -2.462 -4.074 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.462 -3.897 -2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.908 -3.618 -3.306 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.075 -4.452 -5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.488 -5.792 -2.267 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.108 -7.460 -2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.488 -6.575 -5.722 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.974 -7.905 -4.665 1.00 0.00 H new ATOM 174 N GLY A 10 -11.727 1.826 -1.863 1.00 0.00 N ATOM 175 CA GLY A 10 -11.668 2.843 -0.857 1.00 0.00 C ATOM 176 C GLY A 10 -10.820 2.433 0.329 1.00 0.00 C ATOM 177 O GLY A 10 -10.497 3.258 1.189 1.00 0.00 O ATOM 0 H GLY A 10 -10.887 1.751 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.263 3.757 -1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.678 3.072 -0.516 1.00 0.00 H new ATOM 181 N ILE A 11 -10.453 1.167 0.388 1.00 0.00 N ATOM 182 CA ILE A 11 -9.642 0.665 1.476 1.00 0.00 C ATOM 183 C ILE A 11 -8.183 0.816 1.134 1.00 0.00 C ATOM 184 O ILE A 11 -7.642 0.094 0.288 1.00 0.00 O ATOM 185 CB ILE A 11 -9.971 -0.812 1.838 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.451 -0.942 2.231 1.00 0.00 C ATOM 187 CG2 ILE A 11 -9.068 -1.318 2.974 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.862 -0.063 3.403 1.00 0.00 C ATOM 0 H ILE A 11 -10.706 0.466 -0.309 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.875 1.259 2.360 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.782 -1.429 0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -12.068 -0.691 1.368 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.660 -1.982 2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.320 -2.353 3.206 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.025 -1.260 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.217 -0.701 3.860 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.920 -0.213 3.617 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.273 -0.328 4.281 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.688 0.983 3.152 1.00 0.00 H new ATOM 200 N CYS A 12 -7.578 1.780 1.754 1.00 0.00 N ATOM 201 CA CYS A 12 -6.206 2.102 1.532 1.00 0.00 C ATOM 202 C CYS A 12 -5.337 1.498 2.599 1.00 0.00 C ATOM 203 O CYS A 12 -5.616 1.640 3.789 1.00 0.00 O ATOM 204 CB CYS A 12 -6.029 3.608 1.524 1.00 0.00 C ATOM 205 SG CYS A 12 -6.869 4.460 0.155 1.00 0.00 S ATOM 0 H CYS A 12 -8.035 2.377 2.443 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.907 1.692 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.400 4.010 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.964 3.836 1.478 1.00 0.00 H new ATOM 210 N TYR A 13 -4.331 0.798 2.184 1.00 0.00 N ATOM 211 CA TYR A 13 -3.358 0.256 3.085 1.00 0.00 C ATOM 212 C TYR A 13 -1.991 0.462 2.476 1.00 0.00 C ATOM 213 O TYR A 13 -1.843 0.431 1.252 1.00 0.00 O ATOM 214 CB TYR A 13 -3.630 -1.230 3.398 1.00 0.00 C ATOM 215 CG TYR A 13 -3.595 -2.173 2.209 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.418 -2.814 1.848 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.740 -2.438 1.466 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.380 -3.691 0.794 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.703 -3.314 0.402 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.522 -3.939 0.076 1.00 0.00 C ATOM 221 OH TYR A 13 -3.486 -4.825 -0.960 1.00 0.00 O ATOM 0 H TYR A 13 -4.157 0.583 1.202 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.415 0.774 4.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.895 -1.568 4.128 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.609 -1.309 3.871 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.515 -2.619 2.407 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.669 -1.952 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.456 -4.184 0.531 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.597 -3.508 -0.172 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.376 -4.890 -1.366 1.00 0.00 H new ATOM 231 N ARG A 14 -1.016 0.707 3.288 1.00 0.00 N ATOM 232 CA ARG A 14 0.300 0.974 2.788 1.00 0.00 C ATOM 233 C ARG A 14 1.235 -0.190 3.049 1.00 0.00 C ATOM 234 O ARG A 14 1.328 -0.691 4.168 1.00 0.00 O ATOM 235 CB ARG A 14 0.844 2.263 3.394 1.00 0.00 C ATOM 236 CG ARG A 14 2.202 2.673 2.876 1.00 0.00 C ATOM 237 CD ARG A 14 2.683 3.946 3.528 1.00 0.00 C ATOM 238 NE ARG A 14 2.936 3.790 4.965 1.00 0.00 N ATOM 239 CZ ARG A 14 3.761 4.573 5.676 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.476 5.524 5.063 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.884 4.394 6.990 1.00 0.00 N ATOM 0 H ARG A 14 -1.102 0.729 4.304 1.00 0.00 H new ATOM 0 HA ARG A 14 0.235 1.102 1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.136 3.069 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.902 2.145 4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.920 1.874 3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.153 2.812 1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.598 4.277 3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.940 4.729 3.378 1.00 0.00 H new ATOM 0 HE ARG A 14 2.453 3.037 5.455 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.394 5.654 4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.103 6.119 5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.350 3.661 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.512 4.990 7.529 1.00 0.00 H new ATOM 255 N LYS A 15 1.888 -0.626 2.013 1.00 0.00 N ATOM 256 CA LYS A 15 2.865 -1.683 2.091 1.00 0.00 C ATOM 257 C LYS A 15 4.244 -1.073 2.005 1.00 0.00 C ATOM 258 O LYS A 15 4.430 -0.051 1.332 1.00 0.00 O ATOM 259 CB LYS A 15 2.674 -2.688 0.948 1.00 0.00 C ATOM 260 CG LYS A 15 1.438 -3.558 1.040 1.00 0.00 C ATOM 261 CD LYS A 15 1.520 -4.506 2.222 1.00 0.00 C ATOM 262 CE LYS A 15 0.346 -5.458 2.232 1.00 0.00 C ATOM 263 NZ LYS A 15 0.399 -6.386 3.371 1.00 0.00 N ATOM 0 H LYS A 15 1.758 -0.254 1.072 1.00 0.00 H new ATOM 0 HA LYS A 15 2.743 -2.214 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.640 -2.139 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.550 -3.336 0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.553 -2.928 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.323 -4.130 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.451 -5.071 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.539 -3.935 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.582 -4.888 2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.332 -6.026 1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.424 -7.021 3.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.272 -6.948 3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.386 -5.846 4.260 1.00 0.00 H new ATOM 277 N CYS A 16 5.187 -1.661 2.683 1.00 0.00 N ATOM 278 CA CYS A 16 6.546 -1.186 2.661 1.00 0.00 C ATOM 279 C CYS A 16 7.491 -2.312 2.331 1.00 0.00 C ATOM 280 O CYS A 16 7.539 -3.323 3.028 1.00 0.00 O ATOM 281 CB CYS A 16 6.933 -0.531 3.993 1.00 0.00 C ATOM 282 SG CYS A 16 6.057 1.031 4.356 1.00 0.00 S ATOM 0 H CYS A 16 5.039 -2.484 3.268 1.00 0.00 H new ATOM 0 HA CYS A 16 6.621 -0.425 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.738 -1.237 4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.006 -0.338 3.990 1.00 0.00 H new