USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 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+ 168:sc= -0.0106 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.772 1.236 0.207 1.00 0.00 N ATOM 26 CA TRP A 2 9.769 1.691 -0.716 1.00 0.00 C ATOM 27 C TRP A 2 8.390 1.491 -0.115 1.00 0.00 C ATOM 28 O TRP A 2 7.961 0.366 0.097 1.00 0.00 O ATOM 29 CB TRP A 2 9.923 0.925 -2.040 1.00 0.00 C ATOM 30 CG TRP A 2 8.841 1.167 -3.044 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.328 2.365 -3.427 1.00 0.00 C ATOM 32 CD2 TRP A 2 8.167 0.175 -3.820 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.349 2.175 -4.371 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.239 0.840 -4.633 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.257 -1.215 -3.897 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.402 0.165 -5.514 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.429 -1.887 -4.775 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.514 -1.197 -5.570 1.00 0.00 C ATOM 0 HA TRP A 2 9.893 2.755 -0.915 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.880 1.194 -2.488 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.962 -0.142 -1.822 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.643 3.325 -3.046 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.794 2.912 -4.806 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.961 -1.756 -3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.691 0.695 -6.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.491 -2.963 -4.847 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.879 -1.751 -6.246 1.00 0.00 H new ATOM 49 N CYS A 3 7.729 2.567 0.195 1.00 0.00 N ATOM 50 CA CYS A 3 6.400 2.504 0.755 1.00 0.00 C ATOM 51 C CYS A 3 5.400 3.020 -0.253 1.00 0.00 C ATOM 52 O CYS A 3 5.521 4.150 -0.735 1.00 0.00 O ATOM 53 CB CYS A 3 6.310 3.308 2.053 1.00 0.00 C ATOM 54 SG CYS A 3 7.433 2.742 3.383 1.00 0.00 S ATOM 0 H CYS A 3 8.089 3.513 0.070 1.00 0.00 H new ATOM 0 HA CYS A 3 6.172 1.465 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.528 4.353 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.284 3.266 2.420 1.00 0.00 H new ATOM 59 N PHE A 4 4.445 2.199 -0.591 1.00 0.00 N ATOM 60 CA PHE A 4 3.427 2.550 -1.553 1.00 0.00 C ATOM 61 C PHE A 4 2.051 2.286 -0.962 1.00 0.00 C ATOM 62 O PHE A 4 1.880 1.356 -0.159 1.00 0.00 O ATOM 63 CB PHE A 4 3.633 1.774 -2.879 1.00 0.00 C ATOM 64 CG PHE A 4 3.638 0.263 -2.749 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.777 -0.411 -2.331 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.510 -0.479 -3.054 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.788 -1.786 -2.218 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.512 -1.856 -2.944 1.00 0.00 C ATOM 69 CZ PHE A 4 3.654 -2.511 -2.525 1.00 0.00 C ATOM 0 H PHE A 4 4.347 1.260 -0.206 1.00 0.00 H new ATOM 0 HA PHE A 4 3.505 3.612 -1.784 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.844 2.060 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.578 2.088 -3.322 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.668 0.149 -2.091 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.614 0.027 -3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.683 -2.294 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.623 -2.419 -3.185 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.660 -3.587 -2.438 1.00 0.00 H new ATOM 79 N ARG A 5 1.088 3.109 -1.313 1.00 0.00 N ATOM 80 CA ARG A 5 -0.254 2.963 -0.802 1.00 0.00 C ATOM 81 C ARG A 5 -1.177 2.533 -1.925 1.00 0.00 C ATOM 82 O ARG A 5 -1.178 3.129 -3.006 1.00 0.00 O ATOM 83 CB ARG A 5 -0.754 4.276 -0.174 1.00 0.00 C ATOM 84 CG ARG A 5 -2.120 4.168 0.500 1.00 0.00 C ATOM 85 CD ARG A 5 -2.626 5.524 0.974 1.00 0.00 C ATOM 86 NE ARG A 5 -1.749 6.162 1.969 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.800 7.458 2.311 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.717 8.261 1.775 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.943 7.944 3.196 1.00 0.00 N ATOM 0 H ARG A 5 1.212 3.892 -1.955 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.249 2.201 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.024 4.615 0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.803 5.041 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.837 3.737 -0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.054 3.488 1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.728 6.186 0.114 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.621 5.402 1.403 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.053 5.577 2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.386 7.892 1.100 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.750 9.246 2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.244 7.333 3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.982 8.930 3.456 1.00 0.00 H new ATOM 103 N VAL A 6 -1.935 1.503 -1.685 1.00 0.00 N ATOM 104 CA VAL A 6 -2.868 0.996 -2.661 1.00 0.00 C ATOM 105 C VAL A 6 -4.263 1.121 -2.085 1.00 0.00 C ATOM 106 O VAL A 6 -4.453 0.939 -0.876 1.00 0.00 O ATOM 107 CB VAL A 6 -2.583 -0.495 -3.017 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.507 -0.990 -4.129 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.129 -0.697 -3.410 1.00 0.00 C ATOM 0 H VAL A 6 -1.927 0.986 -0.806 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.767 1.575 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.783 -1.085 -2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.281 -2.033 -4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.544 -0.904 -3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.355 -0.386 -5.024 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.960 -1.746 -3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.898 -0.082 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.484 -0.408 -2.580 1.00 0.00 H new ATOM 119 N CYS A 7 -5.208 1.465 -2.908 1.00 0.00 N ATOM 120 CA CYS A 7 -6.573 1.589 -2.481 1.00 0.00 C ATOM 121 C CYS A 7 -7.464 0.728 -3.338 1.00 0.00 C ATOM 122 O CYS A 7 -7.376 0.765 -4.568 1.00 0.00 O ATOM 123 CB CYS A 7 -7.042 3.047 -2.537 1.00 0.00 C ATOM 124 SG CYS A 7 -6.112 4.200 -1.465 1.00 0.00 S ATOM 0 H CYS A 7 -5.056 1.668 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.634 1.253 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.972 3.396 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.095 3.085 -2.258 1.00 0.00 H new ATOM 129 N TYR A 8 -8.275 -0.077 -2.706 1.00 0.00 N ATOM 130 CA TYR A 8 -9.226 -0.862 -3.416 1.00 0.00 C ATOM 131 C TYR A 8 -10.571 -0.780 -2.728 1.00 0.00 C ATOM 132 O TYR A 8 -10.701 -1.114 -1.549 1.00 0.00 O ATOM 133 CB TYR A 8 -8.759 -2.328 -3.616 1.00 0.00 C ATOM 134 CG TYR A 8 -8.723 -3.207 -2.382 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.680 -3.135 -1.492 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.735 -4.125 -2.134 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.632 -3.950 -0.378 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.704 -4.939 -1.026 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.649 -4.847 -0.150 1.00 0.00 C ATOM 140 OH TYR A 8 -8.609 -5.660 0.955 1.00 0.00 O ATOM 0 H TYR A 8 -8.289 -0.201 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.324 -0.449 -4.420 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.416 -2.797 -4.348 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.759 -2.310 -4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.882 -2.428 -1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.562 -4.201 -2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.802 -3.883 0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.502 -5.644 -0.846 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.404 -6.234 0.968 1.00 0.00 H new ATOM 150 N ARG A 9 -11.523 -0.193 -3.430 1.00 0.00 N ATOM 151 CA ARG A 9 -12.929 -0.103 -3.006 1.00 0.00 C ATOM 152 C ARG A 9 -13.083 0.615 -1.655 1.00 0.00 C ATOM 153 O ARG A 9 -14.032 0.375 -0.901 1.00 0.00 O ATOM 154 CB ARG A 9 -13.567 -1.502 -2.974 1.00 0.00 C ATOM 155 CG ARG A 9 -13.551 -2.260 -4.319 1.00 0.00 C ATOM 156 CD ARG A 9 -14.336 -1.543 -5.430 1.00 0.00 C ATOM 157 NE ARG A 9 -13.667 -0.324 -5.933 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.286 0.775 -6.402 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.606 0.837 -6.454 1.00 0.00 N ATOM 160 NH2 ARG A 9 -13.569 1.802 -6.829 1.00 0.00 N ATOM 0 H ARG A 9 -11.347 0.248 -4.333 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.459 0.503 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.047 -2.104 -2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.600 -1.406 -2.641 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.518 -2.393 -4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.970 -3.256 -4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.488 -2.233 -6.260 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.323 -1.276 -5.052 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.647 -0.315 -5.924 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.167 0.046 -6.137 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.063 1.676 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.550 1.759 -6.802 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.035 2.636 -7.185 1.00 0.00 H new ATOM 174 N GLY A 10 -12.168 1.512 -1.377 1.00 0.00 N ATOM 175 CA GLY A 10 -12.230 2.272 -0.163 1.00 0.00 C ATOM 176 C GLY A 10 -11.220 1.820 0.864 1.00 0.00 C ATOM 177 O GLY A 10 -11.093 2.440 1.925 1.00 0.00 O ATOM 0 H GLY A 10 -11.373 1.730 -1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.063 3.325 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.232 2.192 0.260 1.00 0.00 H new ATOM 181 N ILE A 11 -10.528 0.743 0.586 1.00 0.00 N ATOM 182 CA ILE A 11 -9.512 0.247 1.491 1.00 0.00 C ATOM 183 C ILE A 11 -8.140 0.672 1.016 1.00 0.00 C ATOM 184 O ILE A 11 -7.665 0.224 -0.021 1.00 0.00 O ATOM 185 CB ILE A 11 -9.578 -1.298 1.655 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.921 -1.713 2.272 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.412 -1.818 2.504 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.171 -1.144 3.663 1.00 0.00 C ATOM 0 H ILE A 11 -10.648 0.189 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.704 0.682 2.472 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.494 -1.745 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.726 -1.393 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.964 -2.801 2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.487 -2.901 2.600 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.468 -1.561 2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.451 -1.362 3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.140 -1.485 4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.389 -1.484 4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.163 -0.055 3.617 1.00 0.00 H new ATOM 200 N CYS A 12 -7.542 1.553 1.754 1.00 0.00 N ATOM 201 CA CYS A 12 -6.235 2.063 1.457 1.00 0.00 C ATOM 202 C CYS A 12 -5.229 1.530 2.449 1.00 0.00 C ATOM 203 O CYS A 12 -5.365 1.737 3.659 1.00 0.00 O ATOM 204 CB CYS A 12 -6.250 3.582 1.500 1.00 0.00 C ATOM 205 SG CYS A 12 -7.263 4.359 0.200 1.00 0.00 S ATOM 0 H CYS A 12 -7.955 1.948 2.599 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.949 1.737 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.621 3.903 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.226 3.946 1.413 1.00 0.00 H new ATOM 210 N TYR A 13 -4.241 0.853 1.955 1.00 0.00 N ATOM 211 CA TYR A 13 -3.211 0.285 2.787 1.00 0.00 C ATOM 212 C TYR A 13 -1.855 0.660 2.228 1.00 0.00 C ATOM 213 O TYR A 13 -1.709 0.824 1.011 1.00 0.00 O ATOM 214 CB TYR A 13 -3.364 -1.252 2.871 1.00 0.00 C ATOM 215 CG TYR A 13 -3.268 -1.981 1.535 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.387 -2.182 0.745 1.00 0.00 C ATOM 217 CD2 TYR A 13 -2.053 -2.461 1.072 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.294 -2.835 -0.461 1.00 0.00 C ATOM 219 CE2 TYR A 13 -1.956 -3.116 -0.134 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.081 -3.298 -0.897 1.00 0.00 C ATOM 221 OH TYR A 13 -2.995 -3.944 -2.103 1.00 0.00 O ATOM 0 H TYR A 13 -4.119 0.674 0.958 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.304 0.683 3.797 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.595 -1.643 3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.328 -1.482 3.326 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.347 -1.820 1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.165 -2.318 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.177 -2.983 -1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.001 -3.484 -0.477 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.066 -4.209 -2.267 1.00 0.00 H new ATOM 231 N ARG A 14 -0.889 0.820 3.084 1.00 0.00 N ATOM 232 CA ARG A 14 0.445 1.145 2.658 1.00 0.00 C ATOM 233 C ARG A 14 1.360 -0.018 2.950 1.00 0.00 C ATOM 234 O ARG A 14 1.382 -0.540 4.071 1.00 0.00 O ATOM 235 CB ARG A 14 0.964 2.387 3.377 1.00 0.00 C ATOM 236 CG ARG A 14 2.337 2.853 2.896 1.00 0.00 C ATOM 237 CD ARG A 14 2.907 3.922 3.805 1.00 0.00 C ATOM 238 NE ARG A 14 3.150 3.396 5.156 1.00 0.00 N ATOM 239 CZ ARG A 14 3.447 4.127 6.231 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.654 5.433 6.123 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.582 3.533 7.405 1.00 0.00 N ATOM 0 H ARG A 14 -1.000 0.730 4.094 1.00 0.00 H new ATOM 0 HA ARG A 14 0.424 1.349 1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.248 3.198 3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.015 2.181 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.019 2.003 2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.256 3.242 1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.839 4.300 3.386 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.217 4.764 3.858 1.00 0.00 H new ATOM 0 HE ARG A 14 3.086 2.386 5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.586 5.886 5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.881 5.984 6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.459 2.523 7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.809 4.084 8.232 1.00 0.00 H new ATOM 255 N LYS A 15 2.078 -0.440 1.960 1.00 0.00 N ATOM 256 CA LYS A 15 3.038 -1.492 2.119 1.00 0.00 C ATOM 257 C LYS A 15 4.421 -0.924 1.989 1.00 0.00 C ATOM 258 O LYS A 15 4.714 -0.199 1.035 1.00 0.00 O ATOM 259 CB LYS A 15 2.842 -2.621 1.094 1.00 0.00 C ATOM 260 CG LYS A 15 1.538 -3.393 1.230 1.00 0.00 C ATOM 261 CD LYS A 15 1.417 -4.045 2.604 1.00 0.00 C ATOM 262 CE LYS A 15 0.140 -4.856 2.736 1.00 0.00 C ATOM 263 NZ LYS A 15 0.104 -6.002 1.813 1.00 0.00 N ATOM 0 H LYS A 15 2.017 -0.065 1.013 1.00 0.00 H new ATOM 0 HA LYS A 15 2.896 -1.925 3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.892 -2.195 0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.672 -3.321 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.696 -2.719 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.485 -4.159 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.277 -4.692 2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.439 -3.274 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.046 -5.215 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.718 -4.211 2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.679 -6.635 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.038 -5.661 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.003 -6.522 1.870 1.00 0.00 H new ATOM 277 N CYS A 16 5.238 -1.193 2.947 1.00 0.00 N ATOM 278 CA CYS A 16 6.599 -0.812 2.879 1.00 0.00 C ATOM 279 C CYS A 16 7.413 -2.018 2.543 1.00 0.00 C ATOM 280 O CYS A 16 7.415 -3.016 3.269 1.00 0.00 O ATOM 281 CB CYS A 16 7.069 -0.158 4.176 1.00 0.00 C ATOM 282 SG CYS A 16 6.301 1.468 4.495 1.00 0.00 S ATOM 0 H CYS A 16 4.977 -1.685 3.801 1.00 0.00 H new ATOM 0 HA CYS A 16 6.725 -0.061 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.848 -0.824 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.152 -0.038 4.141 1.00 0.00 H new