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 Single : A 11 CYS SG : rot -3:sc= 0.258 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0164 X(o=-0.016,f=0) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.0312 USER MOD Single : A 23 CYS SG : rot -43:sc= 0.0544 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.359 11.003 -2.845 1.00 25.00 N ATOM 113 CA PRO A 9 -15.821 11.344 -4.182 1.00 25.00 C ATOM 114 C PRO A 9 -15.775 10.228 -5.236 1.00 25.00 C ATOM 115 O PRO A 9 -14.925 9.335 -5.200 1.00 25.00 O ATOM 116 CB PRO A 9 -14.441 11.883 -3.834 1.00 25.00 C ATOM 117 CG PRO A 9 -14.708 12.668 -2.549 1.00 25.00 C ATOM 118 CD PRO A 9 -15.855 11.952 -1.826 1.00 25.00 C ATOM 0 HA PRO A 9 -16.483 12.040 -4.696 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.720 11.081 -3.677 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -14.043 12.520 -4.624 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -13.816 12.701 -1.923 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -14.977 13.700 -2.775 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.507 11.435 -0.932 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.629 12.651 -1.509 1.00 25.00 H new ATOM 126 N GLY A 10 -16.744 10.285 -6.147 1.00 25.00 N ATOM 127 CA GLY A 10 -16.946 9.249 -7.154 1.00 25.00 C ATOM 128 C GLY A 10 -18.312 8.595 -6.984 1.00 25.00 C ATOM 129 O GLY A 10 -18.854 7.998 -7.911 1.00 25.00 O ATOM 0 H GLY A 10 -17.412 11.053 -6.207 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.866 9.683 -8.151 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.163 8.495 -7.070 1.00 25.00 H new ATOM 133 N CYS A 11 -18.886 8.736 -5.796 1.00 25.00 N ATOM 134 CA CYS A 11 -20.173 8.128 -5.447 1.00 25.00 C ATOM 135 C CYS A 11 -21.415 8.904 -5.914 1.00 25.00 C ATOM 136 O CYS A 11 -22.542 8.514 -5.574 1.00 25.00 O ATOM 137 CB CYS A 11 -20.240 7.936 -3.926 1.00 25.00 C ATOM 138 SG CYS A 11 -20.339 9.487 -2.947 1.00 25.00 S ATOM 0 H CYS A 11 -18.472 9.279 -5.038 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.205 7.180 -5.983 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.109 7.321 -3.691 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.359 7.379 -3.607 1.00 25.00 H new ATOM 0 HG CYS A 11 -20.270 10.510 -3.746 1.00 25.00 H new ATOM 143 N THR A 12 -21.196 9.964 -6.692 1.00 25.00 N ATOM 144 CA THR A 12 -22.253 10.837 -7.255 1.00 25.00 C ATOM 145 C THR A 12 -22.870 11.768 -6.191 1.00 25.00 C ATOM 146 O THR A 12 -23.076 11.403 -5.037 1.00 25.00 O ATOM 147 CB THR A 12 -23.367 10.024 -8.003 1.00 25.00 C ATOM 148 OG1 THR A 12 -22.774 8.920 -8.697 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.093 10.873 -9.031 1.00 25.00 C ATOM 0 H THR A 12 -20.257 10.256 -6.962 1.00 25.00 H new ATOM 0 HA THR A 12 -21.758 11.466 -7.995 1.00 25.00 H new ATOM 0 HB THR A 12 -24.078 9.686 -7.249 1.00 25.00 H new ATOM 0 HG1 THR A 12 -23.472 8.413 -9.162 1.00 25.00 H new ATOM 0 HG21 THR A 12 -24.856 10.272 -9.526 1.00 25.00 H new ATOM 0 HG22 THR A 12 -24.565 11.721 -8.535 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.380 11.236 -9.772 1.00 25.00 H new ATOM 181 N GLY A 15 -25.204 18.285 -7.374 1.00 25.00 N ATOM 182 CA GLY A 15 -25.361 19.609 -6.787 1.00 25.00 C ATOM 183 C GLY A 15 -26.703 20.246 -7.073 1.00 25.00 C ATOM 184 O GLY A 15 -27.119 21.149 -6.347 1.00 25.00 O ATOM 0 HA2 GLY A 15 -25.226 19.537 -5.708 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -24.572 20.260 -7.164 1.00 25.00 H new ATOM 188 N GLY A 16 -27.410 19.757 -8.082 1.00 25.00 N ATOM 189 CA GLY A 16 -28.750 20.255 -8.346 1.00 25.00 C ATOM 190 C GLY A 16 -29.655 19.846 -7.202 1.00 25.00 C ATOM 191 O GLY A 16 -29.651 18.672 -6.792 1.00 25.00 O ATOM 0 H GLY A 16 -27.085 19.030 -8.720 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -28.736 21.340 -8.448 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -29.124 19.851 -9.287 1.00 25.00 H new ATOM 195 N GLY A 17 -30.374 20.806 -6.635 1.00 25.00 N ATOM 196 CA GLY A 17 -31.199 20.548 -5.464 1.00 25.00 C ATOM 197 C GLY A 17 -30.382 20.608 -4.186 1.00 25.00 C ATOM 198 O GLY A 17 -30.452 21.570 -3.420 1.00 25.00 O ATOM 0 H GLY A 17 -30.402 21.770 -6.968 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -32.005 21.280 -5.417 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -31.664 19.567 -5.554 1.00 25.00 H new ATOM 211 N ASN A 19 -28.903 17.894 -0.899 1.00 25.00 N ATOM 212 CA ASN A 19 -29.136 16.711 -0.046 1.00 25.00 C ATOM 213 C ASN A 19 -28.310 15.445 -0.359 1.00 25.00 C ATOM 214 O ASN A 19 -28.829 14.338 -0.248 1.00 25.00 O ATOM 215 CB ASN A 19 -30.616 16.358 -0.067 1.00 25.00 C ATOM 216 CG ASN A 19 -31.473 17.509 0.315 1.00 25.00 C ATOM 217 OD1 ASN A 19 -31.320 18.098 1.382 1.00 25.00 O ATOM 218 ND2 ASN A 19 -32.347 17.869 -0.549 1.00 25.00 N ATOM 0 HA ASN A 19 -28.789 17.023 0.939 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -30.892 16.017 -1.065 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -30.800 15.528 0.616 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -32.948 18.672 -0.363 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -32.442 17.353 -1.424 1.00 25.00 H new ATOM 225 N CYS A 20 -27.054 15.591 -0.752 1.00 25.00 N ATOM 226 CA CYS A 20 -26.209 14.418 -1.023 1.00 25.00 C ATOM 227 C CYS A 20 -24.783 14.516 -0.461 1.00 25.00 C ATOM 228 O CYS A 20 -23.835 13.978 -1.038 1.00 25.00 O ATOM 229 CB CYS A 20 -26.181 14.095 -2.530 1.00 25.00 C ATOM 230 SG CYS A 20 -25.161 15.177 -3.604 1.00 25.00 S ATOM 0 H CYS A 20 -26.595 16.491 -0.891 1.00 25.00 H new ATOM 0 HA CYS A 20 -26.679 13.595 -0.484 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -25.826 13.071 -2.649 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -27.206 14.122 -2.900 1.00 25.00 H new ATOM 0 HG CYS A 20 -25.245 14.769 -4.836 1.00 25.00 H new ATOM 244 N PHE A 22 -22.040 16.131 -0.449 1.00 25.00 N ATOM 245 CA PHE A 22 -21.189 17.070 -1.208 1.00 25.00 C ATOM 246 C PHE A 22 -21.864 18.428 -1.081 1.00 25.00 C ATOM 247 O PHE A 22 -21.234 19.456 -0.855 1.00 25.00 O ATOM 248 CB PHE A 22 -21.111 16.678 -2.682 1.00 25.00 C ATOM 249 CG PHE A 22 -20.470 15.345 -2.922 1.00 25.00 C ATOM 250 CD1 PHE A 22 -19.077 15.241 -3.060 1.00 25.00 C ATOM 251 CD2 PHE A 22 -21.257 14.187 -3.037 1.00 25.00 C ATOM 252 CE1 PHE A 22 -18.471 13.995 -3.321 1.00 25.00 C ATOM 253 CE2 PHE A 22 -20.664 12.937 -3.292 1.00 25.00 C ATOM 254 CZ PHE A 22 -19.269 12.840 -3.439 1.00 25.00 C ATOM 0 HA PHE A 22 -20.170 17.070 -0.821 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -22.118 16.666 -3.099 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -20.552 17.442 -3.222 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -18.463 16.124 -2.965 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -22.329 14.257 -2.928 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -17.399 13.926 -3.430 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -21.279 12.053 -3.375 1.00 25.00 H new ATOM 0 HZ PHE A 22 -18.811 11.883 -3.642 1.00 25.00 H new ATOM 264 N CYS A 23 -23.183 18.362 -1.136 1.00 25.00 N ATOM 265 CA CYS A 23 -24.068 19.477 -0.859 1.00 25.00 C ATOM 266 C CYS A 23 -25.169 18.811 -0.043 1.00 25.00 C ATOM 267 O CYS A 23 -26.081 18.217 -0.587 1.00 25.00 O ATOM 268 CB CYS A 23 -24.601 20.083 -2.172 1.00 25.00 C ATOM 269 SG CYS A 23 -26.291 20.783 -2.098 1.00 25.00 S ATOM 0 H CYS A 23 -23.681 17.506 -1.382 1.00 25.00 H new ATOM 0 HA CYS A 23 -23.598 20.311 -0.338 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -23.916 20.869 -2.492 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -24.581 19.311 -2.941 1.00 25.00 H new ATOM 0 HG CYS A 23 -27.064 19.980 -1.429 1.00 25.00 H new