USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 53 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 Set 1.1: A 11 CYS SG : rot 15:sc= 0.00632 USER MOD Set 1.2: A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -55:sc= 0.308 USER MOD Single : A 19 ASN : amide:sc= 0.57 K(o=0.57,f=-0.0088) USER MOD Single : A 23 CYS SG : rot -15:sc= 0.135 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -15.935 10.618 -2.879 1.00 25.00 N ATOM 113 CA PRO A 9 -15.225 10.561 -4.170 1.00 25.00 C ATOM 114 C PRO A 9 -15.404 9.303 -5.016 1.00 25.00 C ATOM 115 O PRO A 9 -14.826 8.244 -4.760 1.00 25.00 O ATOM 116 CB PRO A 9 -13.792 10.802 -3.749 1.00 25.00 C ATOM 117 CG PRO A 9 -13.952 11.881 -2.682 1.00 25.00 C ATOM 118 CD PRO A 9 -15.274 11.593 -1.980 1.00 25.00 C ATOM 0 HA PRO A 9 -15.631 11.291 -4.870 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.327 9.900 -3.351 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.174 11.139 -4.581 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.123 11.856 -1.975 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -13.958 12.874 -3.131 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.118 11.179 -0.984 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -15.871 12.497 -1.860 1.00 25.00 H new ATOM 126 N GLY A 10 -16.290 9.447 -5.990 1.00 25.00 N ATOM 127 CA GLY A 10 -16.770 8.341 -6.801 1.00 25.00 C ATOM 128 C GLY A 10 -18.273 8.498 -6.861 1.00 25.00 C ATOM 129 O GLY A 10 -18.872 8.490 -7.939 1.00 25.00 O ATOM 0 H GLY A 10 -16.700 10.346 -6.242 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.333 8.370 -7.799 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.494 7.383 -6.360 1.00 25.00 H new ATOM 133 N CYS A 11 -18.862 8.778 -5.703 1.00 25.00 N ATOM 134 CA CYS A 11 -20.279 9.117 -5.605 1.00 25.00 C ATOM 135 C CYS A 11 -20.457 10.470 -6.297 1.00 25.00 C ATOM 136 O CYS A 11 -19.542 11.302 -6.283 1.00 25.00 O ATOM 137 CB CYS A 11 -20.731 9.165 -4.130 1.00 25.00 C ATOM 138 SG CYS A 11 -20.064 10.566 -3.132 1.00 25.00 S ATOM 0 H CYS A 11 -18.373 8.777 -4.808 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.899 8.362 -6.087 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.820 9.211 -4.104 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -20.440 8.231 -3.650 1.00 25.00 H new ATOM 0 HG CYS A 11 -19.566 11.466 -3.927 1.00 25.00 H new ATOM 143 N THR A 12 -21.594 10.673 -6.950 1.00 25.00 N ATOM 144 CA THR A 12 -21.804 11.868 -7.782 1.00 25.00 C ATOM 145 C THR A 12 -23.113 12.597 -7.427 1.00 25.00 C ATOM 146 O THR A 12 -23.999 12.814 -8.260 1.00 25.00 O ATOM 147 CB THR A 12 -21.713 11.478 -9.301 1.00 25.00 C ATOM 148 OG1 THR A 12 -21.941 12.627 -10.123 1.00 25.00 O ATOM 149 CG2 THR A 12 -22.706 10.373 -9.686 1.00 25.00 C ATOM 0 H THR A 12 -22.387 10.032 -6.925 1.00 25.00 H new ATOM 0 HA THR A 12 -21.010 12.585 -7.573 1.00 25.00 H new ATOM 0 HB THR A 12 -20.707 11.092 -9.466 1.00 25.00 H new ATOM 0 HG1 THR A 12 -22.801 13.032 -9.887 1.00 25.00 H new ATOM 0 HG21 THR A 12 -22.601 10.142 -10.746 1.00 25.00 H new ATOM 0 HG22 THR A 12 -22.501 9.478 -9.098 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.723 10.712 -9.488 1.00 25.00 H new ATOM 181 N GLY A 15 -27.954 12.079 -3.648 1.00 25.00 N ATOM 182 CA GLY A 15 -28.831 12.621 -2.624 1.00 25.00 C ATOM 183 C GLY A 15 -28.474 14.055 -2.302 1.00 25.00 C ATOM 184 O GLY A 15 -27.476 14.578 -2.801 1.00 25.00 O ATOM 0 HA2 GLY A 15 -29.866 12.568 -2.962 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -28.759 12.014 -1.721 1.00 25.00 H new ATOM 188 N GLY A 16 -29.273 14.686 -1.456 1.00 25.00 N ATOM 189 CA GLY A 16 -29.005 16.049 -1.029 1.00 25.00 C ATOM 190 C GLY A 16 -29.445 16.229 0.407 1.00 25.00 C ATOM 191 O GLY A 16 -30.200 15.404 0.926 1.00 25.00 O ATOM 0 H GLY A 16 -30.114 14.274 -1.051 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -27.941 16.268 -1.124 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -29.533 16.752 -1.672 1.00 25.00 H new ATOM 195 N GLY A 17 -28.970 17.279 1.060 1.00 25.00 N ATOM 196 CA GLY A 17 -29.317 17.515 2.454 1.00 25.00 C ATOM 197 C GLY A 17 -28.579 16.573 3.385 1.00 25.00 C ATOM 198 O GLY A 17 -29.191 15.869 4.197 1.00 25.00 O ATOM 0 H GLY A 17 -28.348 17.976 0.651 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -29.081 18.546 2.718 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -30.392 17.390 2.587 1.00 25.00 H new ATOM 211 N ASN A 19 -27.059 13.786 2.630 1.00 25.00 N ATOM 212 CA ASN A 19 -27.257 12.383 2.197 1.00 25.00 C ATOM 213 C ASN A 19 -26.302 12.006 1.067 1.00 25.00 C ATOM 214 O ASN A 19 -26.435 10.955 0.439 1.00 25.00 O ATOM 215 CB ASN A 19 -28.701 12.164 1.745 1.00 25.00 C ATOM 216 CG ASN A 19 -29.681 12.292 2.872 1.00 25.00 C ATOM 217 OD1 ASN A 19 -29.586 11.610 3.890 1.00 25.00 O ATOM 218 ND2 ASN A 19 -30.610 13.172 2.717 1.00 25.00 N ATOM 0 HA ASN A 19 -27.044 11.742 3.053 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -28.949 12.888 0.968 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -28.792 11.174 1.299 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -31.299 13.321 3.454 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -30.656 13.719 1.857 1.00 25.00 H new ATOM 225 N CYS A 20 -25.353 12.887 0.816 1.00 25.00 N ATOM 226 CA CYS A 20 -24.315 12.689 -0.181 1.00 25.00 C ATOM 227 C CYS A 20 -23.128 13.408 0.434 1.00 25.00 C ATOM 228 O CYS A 20 -23.353 14.234 1.324 1.00 25.00 O ATOM 229 CB CYS A 20 -24.727 13.300 -1.511 1.00 25.00 C ATOM 230 SG CYS A 20 -23.629 12.918 -2.918 1.00 25.00 S ATOM 0 H CYS A 20 -25.279 13.778 1.308 1.00 25.00 H new ATOM 0 HA CYS A 20 -24.105 11.643 -0.405 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -25.733 12.958 -1.753 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -24.778 14.383 -1.395 1.00 25.00 H new ATOM 0 HG CYS A 20 -24.085 13.491 -3.992 1.00 25.00 H new ATOM 244 N PHE A 22 -19.277 15.718 0.958 1.00 25.00 N ATOM 245 CA PHE A 22 -18.932 17.147 1.196 1.00 25.00 C ATOM 246 C PHE A 22 -19.602 17.783 2.432 1.00 25.00 C ATOM 247 O PHE A 22 -18.902 18.150 3.374 1.00 25.00 O ATOM 248 CB PHE A 22 -19.194 17.989 -0.058 1.00 25.00 C ATOM 249 CG PHE A 22 -18.824 17.287 -1.337 1.00 25.00 C ATOM 250 CD1 PHE A 22 -17.482 16.943 -1.613 1.00 25.00 C ATOM 251 CD2 PHE A 22 -19.821 16.943 -2.270 1.00 25.00 C ATOM 252 CE1 PHE A 22 -17.144 16.264 -2.806 1.00 25.00 C ATOM 253 CE2 PHE A 22 -19.491 16.265 -3.464 1.00 25.00 C ATOM 254 CZ PHE A 22 -18.149 15.925 -3.733 1.00 25.00 C ATOM 0 HA PHE A 22 -17.866 17.145 1.421 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -20.250 18.258 -0.092 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -18.630 18.919 0.014 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -16.707 17.201 -0.906 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -20.851 17.201 -2.070 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -16.115 16.005 -3.007 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -20.266 16.007 -4.171 1.00 25.00 H new ATOM 0 HZ PHE A 22 -17.893 15.407 -4.646 1.00 25.00 H new ATOM 264 N CYS A 23 -20.934 17.848 2.476 1.00 25.00 N ATOM 265 CA CYS A 23 -21.648 18.250 3.709 1.00 25.00 C ATOM 266 C CYS A 23 -21.441 17.078 4.670 1.00 25.00 C ATOM 267 O CYS A 23 -21.169 17.208 5.865 1.00 25.00 O ATOM 268 CB CYS A 23 -23.149 18.512 3.444 1.00 25.00 C ATOM 269 SG CYS A 23 -24.132 17.122 2.752 1.00 25.00 S ATOM 0 H CYS A 23 -21.542 17.632 1.686 1.00 25.00 H new ATOM 0 HA CYS A 23 -21.267 19.187 4.115 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -23.610 18.818 4.383 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -23.229 19.357 2.760 1.00 25.00 H new ATOM 0 HG CYS A 23 -23.329 16.206 2.299 1.00 25.00 H new