USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 176:sc= -0.195! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -5.717 -1.483 2.568 1.00 0.00 N ATOM 26 CA TRP A 2 -6.318 -2.084 1.367 1.00 0.00 C ATOM 27 C TRP A 2 -5.341 -3.025 0.649 1.00 0.00 C ATOM 28 O TRP A 2 -5.214 -2.983 -0.574 1.00 0.00 O ATOM 29 CB TRP A 2 -6.820 -1.020 0.378 1.00 0.00 C ATOM 30 CG TRP A 2 -7.500 0.173 0.994 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.969 0.309 2.272 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.802 1.406 0.329 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.531 1.551 2.439 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.442 2.243 1.262 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.590 1.884 -0.968 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.870 3.527 0.940 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.015 3.159 -1.286 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.648 3.968 -0.336 1.00 0.00 C ATOM 0 HA TRP A 2 -7.172 -2.664 1.718 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.973 -0.669 -0.211 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.515 -1.494 -0.315 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.906 -0.450 3.038 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.948 1.901 3.302 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.102 1.267 -1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.360 4.153 1.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.856 3.538 -2.285 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.968 4.961 -0.616 1.00 0.00 H new ATOM 49 N CYS A 3 -4.661 -3.876 1.430 1.00 0.00 N ATOM 50 CA CYS A 3 -3.694 -4.851 0.899 1.00 0.00 C ATOM 51 C CYS A 3 -2.250 -4.340 0.940 1.00 0.00 C ATOM 52 O CYS A 3 -1.434 -4.856 1.702 1.00 0.00 O ATOM 53 CB CYS A 3 -4.047 -5.271 -0.533 1.00 0.00 C ATOM 54 SG CYS A 3 -3.544 -6.974 -0.964 1.00 0.00 S ATOM 0 H CYS A 3 -4.764 -3.909 2.444 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.761 -5.718 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.124 -5.177 -0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.574 -4.578 -1.229 1.00 0.00 H new ATOM 59 N PHE A 4 -1.915 -3.370 0.087 1.00 0.00 N ATOM 60 CA PHE A 4 -0.536 -2.871 0.024 1.00 0.00 C ATOM 61 C PHE A 4 -0.397 -1.384 0.348 1.00 0.00 C ATOM 62 O PHE A 4 0.700 -0.923 0.666 1.00 0.00 O ATOM 63 CB PHE A 4 0.071 -3.147 -1.361 1.00 0.00 C ATOM 64 CG PHE A 4 -0.940 -3.254 -2.471 1.00 0.00 C ATOM 65 CD1 PHE A 4 -1.881 -2.257 -2.670 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.944 -4.351 -3.317 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.809 -2.354 -3.690 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.867 -4.453 -4.341 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.800 -3.452 -4.527 1.00 0.00 C ATOM 0 H PHE A 4 -2.564 -2.920 -0.559 1.00 0.00 H new ATOM 0 HA PHE A 4 0.007 -3.414 0.798 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.774 -2.350 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.643 -4.074 -1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.890 -1.394 -2.021 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.217 -5.137 -3.175 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.540 -1.572 -3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.858 -5.313 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.522 -3.528 -5.327 1.00 0.00 H new ATOM 79 N ARG A 5 -1.480 -0.628 0.256 1.00 0.00 N ATOM 80 CA ARG A 5 -1.416 0.809 0.536 1.00 0.00 C ATOM 81 C ARG A 5 -0.626 1.525 -0.559 1.00 0.00 C ATOM 82 O ARG A 5 0.190 2.400 -0.276 1.00 0.00 O ATOM 83 CB ARG A 5 -0.754 1.067 1.895 1.00 0.00 C ATOM 84 CG ARG A 5 -1.147 0.074 2.976 1.00 0.00 C ATOM 85 CD ARG A 5 0.072 -0.533 3.651 1.00 0.00 C ATOM 86 NE ARG A 5 0.849 0.465 4.384 1.00 0.00 N ATOM 87 CZ ARG A 5 2.032 0.219 4.944 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.576 -0.988 4.856 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.671 1.183 5.593 1.00 0.00 N ATOM 0 H ARG A 5 -2.403 -0.973 -0.006 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.435 1.196 0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.329 1.042 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.013 2.072 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.765 0.574 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.754 -0.719 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.247 -1.318 4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.705 -1.004 2.899 1.00 0.00 H new ATOM 0 HE ARG A 5 0.462 1.405 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.088 -1.732 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.482 -1.172 5.287 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.256 2.112 5.663 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.577 0.995 6.022 1.00 0.00 H new ATOM 103 N VAL A 6 -0.856 1.131 -1.808 1.00 0.00 N ATOM 104 CA VAL A 6 -0.137 1.721 -2.932 1.00 0.00 C ATOM 105 C VAL A 6 -0.845 2.934 -3.527 1.00 0.00 C ATOM 106 O VAL A 6 -1.664 2.813 -4.438 1.00 0.00 O ATOM 107 CB VAL A 6 0.126 0.693 -4.047 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.080 -0.382 -3.553 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.176 0.082 -4.547 1.00 0.00 C ATOM 0 H VAL A 6 -1.530 0.410 -2.066 1.00 0.00 H new ATOM 0 HA VAL A 6 0.813 2.056 -2.516 1.00 0.00 H new ATOM 0 HB VAL A 6 0.591 1.207 -4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.259 -1.104 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.024 0.076 -3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.642 -0.891 -2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.960 -0.640 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.683 -0.420 -3.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.819 0.868 -4.943 1.00 0.00 H new ATOM 119 N CYS A 7 -0.489 4.101 -3.005 1.00 0.00 N ATOM 120 CA CYS A 7 -1.027 5.379 -3.461 1.00 0.00 C ATOM 121 C CYS A 7 -2.436 5.595 -2.943 1.00 0.00 C ATOM 122 O CYS A 7 -3.376 5.828 -3.703 1.00 0.00 O ATOM 123 CB CYS A 7 -0.963 5.496 -4.986 1.00 0.00 C ATOM 124 SG CYS A 7 0.409 6.545 -5.576 1.00 0.00 S ATOM 0 H CYS A 7 0.187 4.189 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.402 6.171 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.859 4.500 -5.415 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.905 5.904 -5.351 1.00 0.00 H new ATOM 129 N TYR A 8 -2.548 5.528 -1.625 1.00 0.00 N ATOM 130 CA TYR A 8 -3.803 5.719 -0.924 1.00 0.00 C ATOM 131 C TYR A 8 -3.583 5.450 0.557 1.00 0.00 C ATOM 132 O TYR A 8 -2.508 4.992 0.956 1.00 0.00 O ATOM 133 CB TYR A 8 -4.903 4.809 -1.482 1.00 0.00 C ATOM 134 CG TYR A 8 -4.642 3.339 -1.266 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.914 2.744 -0.043 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.124 2.550 -2.285 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.676 1.401 0.163 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.884 1.205 -2.088 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.160 0.634 -0.866 1.00 0.00 C ATOM 140 OH TYR A 8 -3.915 -0.705 -0.666 1.00 0.00 O ATOM 0 H TYR A 8 -1.759 5.337 -1.007 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.136 6.747 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.852 5.073 -1.015 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.010 4.997 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.318 3.342 0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.906 2.995 -3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.891 0.951 1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.481 0.603 -2.889 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.615 -1.112 -1.506 1.00 0.00 H new ATOM 150 N ARG A 9 -4.581 5.754 1.374 1.00 0.00 N ATOM 151 CA ARG A 9 -4.477 5.559 2.814 1.00 0.00 C ATOM 152 C ARG A 9 -3.148 6.120 3.345 1.00 0.00 C ATOM 153 O ARG A 9 -2.683 5.767 4.424 1.00 0.00 O ATOM 154 CB ARG A 9 -4.659 4.057 3.142 1.00 0.00 C ATOM 155 CG ARG A 9 -4.014 3.595 4.437 1.00 0.00 C ATOM 156 CD ARG A 9 -2.584 3.133 4.196 1.00 0.00 C ATOM 157 NE ARG A 9 -1.983 2.539 5.389 1.00 0.00 N ATOM 158 CZ ARG A 9 -1.625 3.230 6.469 1.00 0.00 C ATOM 159 NH1 ARG A 9 -1.810 4.542 6.521 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.079 2.603 7.503 1.00 0.00 N ATOM 0 H ARG A 9 -5.474 6.137 1.064 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.269 6.112 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.726 3.838 3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.248 3.470 2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.020 4.409 5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.596 2.780 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.572 2.405 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.981 3.981 3.872 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.828 1.531 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.230 5.030 5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.533 5.064 7.353 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.934 1.594 7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.804 3.130 8.332 1.00 0.00 H new ATOM 174 N GLY A 10 -2.560 7.035 2.584 1.00 0.00 N ATOM 175 CA GLY A 10 -1.310 7.644 3.001 1.00 0.00 C ATOM 176 C GLY A 10 -0.378 7.997 1.848 1.00 0.00 C ATOM 177 O GLY A 10 -0.048 9.168 1.661 1.00 0.00 O ATOM 0 H GLY A 10 -2.923 7.365 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.530 8.549 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.793 6.963 3.677 1.00 0.00 H new ATOM 181 N ILE A 11 0.071 6.993 1.087 1.00 0.00 N ATOM 182 CA ILE A 11 0.995 7.244 -0.031 1.00 0.00 C ATOM 183 C ILE A 11 1.196 6.010 -0.913 1.00 0.00 C ATOM 184 O ILE A 11 0.681 4.932 -0.617 1.00 0.00 O ATOM 185 CB ILE A 11 2.383 7.708 0.477 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.725 7.066 1.833 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.429 9.224 0.583 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.099 5.599 1.745 1.00 0.00 C ATOM 0 H ILE A 11 -0.183 6.014 1.219 1.00 0.00 H new ATOM 0 HA ILE A 11 0.531 8.031 -0.625 1.00 0.00 H new ATOM 0 HB ILE A 11 3.130 7.382 -0.247 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.552 7.614 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.869 7.173 2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.411 9.534 0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.245 9.663 -0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.664 9.563 1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.326 5.221 2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.266 5.036 1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.974 5.484 1.106 1.00 0.00 H new ATOM 200 N CYS A 12 1.968 6.177 -1.996 1.00 0.00 N ATOM 201 CA CYS A 12 2.257 5.074 -2.914 1.00 0.00 C ATOM 202 C CYS A 12 3.112 4.028 -2.217 1.00 0.00 C ATOM 203 O CYS A 12 4.324 3.958 -2.425 1.00 0.00 O ATOM 204 CB CYS A 12 2.953 5.567 -4.184 1.00 0.00 C ATOM 205 SG CYS A 12 1.991 5.274 -5.710 1.00 0.00 S ATOM 0 H CYS A 12 2.401 7.064 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 12 1.308 4.626 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.150 6.635 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.920 5.071 -4.274 1.00 0.00 H new ATOM 210 N TYR A 13 2.474 3.231 -1.374 1.00 0.00 N ATOM 211 CA TYR A 13 3.170 2.203 -0.622 1.00 0.00 C ATOM 212 C TYR A 13 2.910 0.813 -1.183 1.00 0.00 C ATOM 213 O TYR A 13 1.775 0.344 -1.190 1.00 0.00 O ATOM 214 CB TYR A 13 2.735 2.243 0.831 1.00 0.00 C ATOM 215 CG TYR A 13 3.716 1.576 1.743 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.075 0.250 1.545 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.291 2.273 2.789 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.989 -0.364 2.382 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.202 1.674 3.626 1.00 0.00 C ATOM 220 CZ TYR A 13 5.550 0.353 3.423 1.00 0.00 C ATOM 221 OH TYR A 13 6.460 -0.252 4.257 1.00 0.00 O ATOM 0 H TYR A 13 1.471 3.278 -1.194 1.00 0.00 H new ATOM 0 HA TYR A 13 4.238 2.407 -0.703 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.605 3.280 1.139 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.764 1.757 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.637 -0.307 0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.020 3.306 2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.263 -1.397 2.224 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.643 2.233 4.438 1.00 0.00 H new ATOM 0 HH TYR A 13 6.759 0.389 4.935 1.00 0.00 H new ATOM 231 N ARG A 14 3.976 0.159 -1.630 1.00 0.00 N ATOM 232 CA ARG A 14 3.881 -1.186 -2.185 1.00 0.00 C ATOM 233 C ARG A 14 4.296 -2.239 -1.159 1.00 0.00 C ATOM 234 O ARG A 14 5.382 -2.169 -0.585 1.00 0.00 O ATOM 235 CB ARG A 14 4.753 -1.289 -3.440 1.00 0.00 C ATOM 236 CG ARG A 14 4.659 -0.072 -4.357 1.00 0.00 C ATOM 237 CD ARG A 14 3.838 -0.371 -5.603 1.00 0.00 C ATOM 238 NE ARG A 14 4.433 -1.437 -6.411 1.00 0.00 N ATOM 239 CZ ARG A 14 4.027 -2.706 -6.393 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.037 -3.091 -5.594 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.618 -3.600 -7.174 1.00 0.00 N ATOM 0 H ARG A 14 4.922 0.541 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 14 2.842 -1.376 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.792 -1.426 -3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.463 -2.178 -4.000 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.208 0.759 -3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.661 0.243 -4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.828 -0.659 -5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.750 0.534 -6.205 1.00 0.00 H new ATOM 0 HE ARG A 14 5.208 -1.193 -7.027 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.579 -2.412 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.735 -4.065 -5.589 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.382 -3.316 -7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.309 -4.572 -7.162 1.00 0.00 H new ATOM 255 N ARG A 15 3.416 -3.215 -0.932 1.00 0.00 N ATOM 256 CA ARG A 15 3.681 -4.285 0.027 1.00 0.00 C ATOM 257 C ARG A 15 2.996 -5.585 -0.390 1.00 0.00 C ATOM 258 O ARG A 15 3.638 -6.494 -0.915 1.00 0.00 O ATOM 259 CB ARG A 15 3.217 -3.870 1.427 1.00 0.00 C ATOM 260 CG ARG A 15 4.356 -3.702 2.420 1.00 0.00 C ATOM 261 CD ARG A 15 4.501 -4.920 3.317 1.00 0.00 C ATOM 262 NE ARG A 15 4.853 -4.551 4.686 1.00 0.00 N ATOM 263 CZ ARG A 15 3.987 -4.056 5.568 1.00 0.00 C ATOM 264 NH1 ARG A 15 2.718 -3.866 5.227 1.00 0.00 N ATOM 265 NH2 ARG A 15 4.391 -3.748 6.792 1.00 0.00 N ATOM 0 H ARG A 15 2.513 -3.285 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 15 4.757 -4.460 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.667 -2.932 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.522 -4.619 1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.288 -3.534 1.880 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.178 -2.818 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.566 -5.481 3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.267 -5.581 2.911 1.00 0.00 H new ATOM 0 HE ARG A 15 5.820 -4.680 4.984 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.402 -4.100 4.286 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.059 -3.487 5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.365 -3.890 7.058 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.728 -3.369 7.468 1.00 0.00 H new ATOM 279 N CYS A 16 1.690 -5.653 -0.138 1.00 0.00 N ATOM 280 CA CYS A 16 0.871 -6.830 -0.468 1.00 0.00 C ATOM 281 C CYS A 16 1.456 -7.630 -1.631 1.00 0.00 C ATOM 282 O CYS A 16 1.898 -7.061 -2.628 1.00 0.00 O ATOM 283 CB CYS A 16 -0.560 -6.401 -0.810 1.00 0.00 C ATOM 284 SG CYS A 16 -1.851 -7.300 0.111 1.00 0.00 S ATOM 0 H CYS A 16 1.165 -4.897 0.301 1.00 0.00 H new ATOM 0 HA CYS A 16 0.864 -7.474 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.665 -5.334 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.725 -6.545 -1.878 1.00 0.00 H new ATOM 289 N ARG A 17 1.455 -8.952 -1.493 1.00 0.00 N ATOM 290 CA ARG A 17 1.984 -9.829 -2.529 1.00 0.00 C ATOM 291 C ARG A 17 0.998 -10.947 -2.852 1.00 0.00 C ATOM 292 O ARG A 17 1.091 -12.018 -2.214 1.00 0.00 O ATOM 293 CB ARG A 17 3.324 -10.424 -2.088 1.00 0.00 C ATOM 294 CG ARG A 17 4.495 -9.470 -2.248 1.00 0.00 C ATOM 295 CD ARG A 17 4.764 -9.157 -3.711 1.00 0.00 C ATOM 296 NE ARG A 17 4.375 -7.791 -4.058 1.00 0.00 N ATOM 297 CZ ARG A 17 5.056 -6.708 -3.688 1.00 0.00 C ATOM 298 NH1 ARG A 17 6.165 -6.827 -2.969 1.00 0.00 N ATOM 299 NH2 ARG A 17 4.628 -5.504 -4.041 1.00 0.00 N ATOM 300 OXT ARG A 17 0.144 -10.744 -3.739 1.00 0.00 O ATOM 0 H ARG A 17 1.093 -9.439 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 17 2.138 -9.235 -3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.252 -10.725 -1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.520 -11.326 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.288 -8.545 -1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.386 -9.908 -1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.824 -9.297 -3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.217 -9.861 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 17 3.532 -7.660 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.500 -7.751 -2.697 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.683 -5.994 -2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.777 -5.407 -4.596 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.149 -4.674 -3.758 1.00 0.00 H new