USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -38:sc= 0.0973 USER MOD Single : A 16 SER OG : rot 25:sc= 0.725 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.722 2.512 -1.172 1.00 0.00 N ATOM 121 CA VAL A 8 2.460 3.761 -1.280 1.00 0.00 C ATOM 122 C VAL A 8 3.578 3.812 -0.248 1.00 0.00 C ATOM 123 O VAL A 8 4.754 3.937 -0.595 1.00 0.00 O ATOM 124 CB VAL A 8 1.540 4.982 -1.087 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.300 6.273 -1.350 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.320 4.881 -1.992 1.00 0.00 C ATOM 0 HA VAL A 8 2.883 3.798 -2.284 1.00 0.00 H new ATOM 0 HB VAL A 8 1.198 4.994 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.633 7.123 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.138 6.350 -0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.675 6.272 -2.373 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.318 5.752 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.641 4.842 -3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.238 3.977 -1.750 1.00 0.00 H new ATOM 136 N CYS A 9 3.206 3.704 1.022 1.00 0.00 N ATOM 137 CA CYS A 9 4.181 3.728 2.101 1.00 0.00 C ATOM 138 C CYS A 9 4.956 2.421 2.146 1.00 0.00 C ATOM 139 O CYS A 9 6.106 2.393 2.568 1.00 0.00 O ATOM 140 CB CYS A 9 3.495 3.986 3.445 1.00 0.00 C ATOM 141 SG CYS A 9 3.429 5.731 3.915 1.00 0.00 S ATOM 0 H CYS A 9 2.238 3.599 1.327 1.00 0.00 H new ATOM 0 HA CYS A 9 4.881 4.542 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.479 3.593 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.021 3.431 4.222 1.00 0.00 H new ATOM 0 HG CYS A 9 2.830 5.849 5.063 1.00 0.00 H new ATOM 147 N ARG A 10 4.336 1.341 1.686 1.00 0.00 N ATOM 148 CA ARG A 10 5.011 0.053 1.656 1.00 0.00 C ATOM 149 C ARG A 10 6.143 0.122 0.656 1.00 0.00 C ATOM 150 O ARG A 10 7.303 -0.076 1.007 1.00 0.00 O ATOM 151 CB ARG A 10 4.037 -1.069 1.292 1.00 0.00 C ATOM 152 CG ARG A 10 4.614 -2.462 1.485 1.00 0.00 C ATOM 153 CD ARG A 10 3.579 -3.540 1.200 1.00 0.00 C ATOM 154 NE ARG A 10 3.752 -4.128 -0.125 1.00 0.00 N ATOM 155 CZ ARG A 10 3.228 -5.297 -0.492 1.00 0.00 C ATOM 156 NH1 ARG A 10 2.501 -6.003 0.365 1.00 0.00 N ATOM 157 NH2 ARG A 10 3.434 -5.760 -1.717 1.00 0.00 N ATOM 0 H ARG A 10 3.379 1.332 1.333 1.00 0.00 H new ATOM 0 HA ARG A 10 5.408 -0.170 2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.138 -0.970 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.733 -0.952 0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.471 -2.596 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.978 -2.567 2.507 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.652 -4.322 1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.579 -3.113 1.279 1.00 0.00 H new ATOM 0 HE ARG A 10 4.306 -3.614 -0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.341 -5.651 1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.102 -6.897 0.080 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.993 -5.221 -2.378 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.033 -6.655 -1.998 1.00 0.00 H new ATOM 171 N LEU A 11 5.808 0.451 -0.584 1.00 0.00 N ATOM 172 CA LEU A 11 6.814 0.592 -1.622 1.00 0.00 C ATOM 173 C LEU A 11 7.951 1.467 -1.103 1.00 0.00 C ATOM 174 O LEU A 11 9.118 1.253 -1.428 1.00 0.00 O ATOM 175 CB LEU A 11 6.190 1.204 -2.884 1.00 0.00 C ATOM 176 CG LEU A 11 7.164 1.903 -3.836 1.00 0.00 C ATOM 177 CD1 LEU A 11 8.219 0.929 -4.333 1.00 0.00 C ATOM 178 CD2 LEU A 11 6.413 2.519 -5.007 1.00 0.00 C ATOM 0 H LEU A 11 4.851 0.624 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 11 7.211 -0.389 -1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.678 0.414 -3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.430 1.923 -2.579 1.00 0.00 H new ATOM 0 HG LEU A 11 7.666 2.701 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.901 1.445 -5.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.778 0.534 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.736 0.108 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.120 3.012 -5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.885 1.737 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.695 3.250 -4.635 1.00 0.00 H new ATOM 190 N VAL A 12 7.593 2.447 -0.276 1.00 0.00 N ATOM 191 CA VAL A 12 8.571 3.353 0.306 1.00 0.00 C ATOM 192 C VAL A 12 9.269 2.721 1.508 1.00 0.00 C ATOM 193 O VAL A 12 10.417 2.290 1.409 1.00 0.00 O ATOM 194 CB VAL A 12 7.925 4.687 0.730 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.980 5.659 1.236 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.147 5.293 -0.429 1.00 0.00 C ATOM 0 H VAL A 12 6.630 2.631 0.004 1.00 0.00 H new ATOM 0 HA VAL A 12 9.312 3.553 -0.468 1.00 0.00 H new ATOM 0 HB VAL A 12 7.229 4.488 1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.502 6.594 1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.491 5.226 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.704 5.854 0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.697 6.234 -0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.823 5.476 -1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.363 4.603 -0.741 1.00 0.00 H new ATOM 206 N LEU A 13 8.569 2.666 2.641 1.00 0.00 N ATOM 207 CA LEU A 13 9.118 2.083 3.863 1.00 0.00 C ATOM 208 C LEU A 13 9.841 0.772 3.567 1.00 0.00 C ATOM 209 O LEU A 13 10.985 0.579 3.977 1.00 0.00 O ATOM 210 CB LEU A 13 8.003 1.842 4.884 1.00 0.00 C ATOM 211 CG LEU A 13 8.452 1.181 6.189 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.186 2.181 7.068 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.256 0.597 6.926 1.00 0.00 C ATOM 0 H LEU A 13 7.617 3.020 2.737 1.00 0.00 H new ATOM 0 HA LEU A 13 9.838 2.788 4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.535 2.798 5.121 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.238 1.218 4.423 1.00 0.00 H new ATOM 0 HG LEU A 13 9.138 0.369 5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.498 1.693 7.992 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.064 2.554 6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.523 3.014 7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.592 0.130 7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.547 1.392 7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.771 -0.151 6.298 1.00 0.00 H new ATOM 225 N ARG A 14 9.175 -0.119 2.837 1.00 0.00 N ATOM 226 CA ARG A 14 9.771 -1.397 2.475 1.00 0.00 C ATOM 227 C ARG A 14 11.054 -1.162 1.695 1.00 0.00 C ATOM 228 O ARG A 14 12.082 -1.785 1.960 1.00 0.00 O ATOM 229 CB ARG A 14 8.800 -2.230 1.632 1.00 0.00 C ATOM 230 CG ARG A 14 9.371 -3.563 1.170 1.00 0.00 C ATOM 231 CD ARG A 14 10.254 -3.407 -0.064 1.00 0.00 C ATOM 232 NE ARG A 14 9.717 -2.433 -1.021 1.00 0.00 N ATOM 233 CZ ARG A 14 9.059 -2.767 -2.130 1.00 0.00 C ATOM 234 NH1 ARG A 14 8.793 -4.039 -2.403 1.00 0.00 N ATOM 235 NH2 ARG A 14 8.653 -1.822 -2.965 1.00 0.00 N ATOM 0 H ARG A 14 8.227 0.021 2.487 1.00 0.00 H new ATOM 0 HA ARG A 14 9.994 -1.946 3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.896 -2.415 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.504 -1.650 0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.952 -4.009 1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.555 -4.250 0.948 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.252 -3.096 0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.360 -4.374 -0.556 1.00 0.00 H new ATOM 0 HE ARG A 14 9.856 -1.442 -0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.093 -4.772 -1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.288 -4.283 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.845 -0.842 -2.758 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.149 -2.075 -3.815 1.00 0.00 H new ATOM 249 N CYS A 15 10.984 -0.253 0.728 1.00 0.00 N ATOM 250 CA CYS A 15 12.149 0.066 -0.098 1.00 0.00 C ATOM 251 C CYS A 15 13.107 1.017 0.622 1.00 0.00 C ATOM 252 O CYS A 15 14.142 1.394 0.074 1.00 0.00 O ATOM 253 CB CYS A 15 11.712 0.681 -1.427 1.00 0.00 C ATOM 254 SG CYS A 15 13.047 0.856 -2.634 1.00 0.00 S ATOM 0 H CYS A 15 10.142 0.273 0.496 1.00 0.00 H new ATOM 0 HA CYS A 15 12.677 -0.868 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.925 0.064 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.279 1.663 -1.236 1.00 0.00 H new ATOM 0 HG CYS A 15 14.143 1.194 -2.023 1.00 0.00 H new ATOM 260 N SER A 16 12.762 1.405 1.847 1.00 0.00 N ATOM 261 CA SER A 16 13.599 2.311 2.624 1.00 0.00 C ATOM 262 C SER A 16 14.734 1.554 3.307 1.00 0.00 C ATOM 263 O SER A 16 15.909 1.857 3.011 1.00 0.00 O ATOM 264 CB SER A 16 12.760 3.046 3.670 1.00 0.00 C ATOM 265 OG SER A 16 11.704 3.770 3.061 1.00 0.00 O ATOM 266 OXT SER A 16 14.438 0.665 4.133 1.00 0.00 O ATOM 0 H SER A 16 11.910 1.106 2.321 1.00 0.00 H new ATOM 0 HA SER A 16 14.032 3.040 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.350 2.329 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.394 3.729 4.235 1.00 0.00 H new ATOM 0 HG SER A 16 11.480 3.359 2.200 1.00 0.00 H new