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 95:sc= 0.679 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.000532 X(o=-0.00053,f=-0.006) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -16.754 11.579 -3.353 1.00 25.00 N ATOM 113 CA PRO A 9 -15.879 11.425 -4.529 1.00 25.00 C ATOM 114 C PRO A 9 -15.857 9.956 -4.966 1.00 25.00 C ATOM 115 O PRO A 9 -15.538 9.062 -4.171 1.00 25.00 O ATOM 116 CB PRO A 9 -14.517 11.896 -4.010 1.00 25.00 C ATOM 117 CG PRO A 9 -14.866 12.874 -2.948 1.00 25.00 C ATOM 118 CD PRO A 9 -16.061 12.285 -2.257 1.00 25.00 C ATOM 0 HA PRO A 9 -16.198 11.988 -5.406 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -13.930 11.067 -3.614 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -13.925 12.357 -4.800 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -14.038 13.015 -2.253 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -15.097 13.851 -3.372 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.771 11.605 -1.456 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.690 13.054 -1.809 1.00 25.00 H new ATOM 126 N GLY A 10 -16.294 9.704 -6.190 1.00 25.00 N ATOM 127 CA GLY A 10 -16.431 8.346 -6.693 1.00 25.00 C ATOM 128 C GLY A 10 -17.856 7.822 -6.740 1.00 25.00 C ATOM 129 O GLY A 10 -18.130 6.884 -7.493 1.00 25.00 O ATOM 0 H GLY A 10 -16.561 10.428 -6.857 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.010 8.302 -7.697 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -15.835 7.681 -6.068 1.00 25.00 H new ATOM 133 N CYS A 11 -18.777 8.420 -5.988 1.00 25.00 N ATOM 134 CA CYS A 11 -20.183 8.003 -6.026 1.00 25.00 C ATOM 135 C CYS A 11 -20.951 8.926 -6.995 1.00 25.00 C ATOM 136 O CYS A 11 -20.930 8.701 -8.205 1.00 25.00 O ATOM 137 CB CYS A 11 -20.819 7.919 -4.605 1.00 25.00 C ATOM 138 SG CYS A 11 -20.986 9.451 -3.584 1.00 25.00 S ATOM 0 H CYS A 11 -18.581 9.190 -5.348 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.248 6.984 -6.407 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.816 7.494 -4.719 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -20.232 7.205 -4.027 1.00 25.00 H new ATOM 0 HG CYS A 11 -22.173 9.956 -3.750 1.00 25.00 H new ATOM 143 N THR A 12 -21.579 9.972 -6.481 1.00 25.00 N ATOM 144 CA THR A 12 -22.297 10.960 -7.294 1.00 25.00 C ATOM 145 C THR A 12 -22.057 12.348 -6.695 1.00 25.00 C ATOM 146 O THR A 12 -21.482 13.237 -7.325 1.00 25.00 O ATOM 147 CB THR A 12 -23.826 10.678 -7.315 1.00 25.00 C ATOM 148 OG1 THR A 12 -24.272 10.349 -5.994 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.161 9.506 -8.221 1.00 25.00 C ATOM 0 H THR A 12 -21.609 10.167 -5.480 1.00 25.00 H new ATOM 0 HA THR A 12 -21.927 10.903 -8.318 1.00 25.00 H new ATOM 0 HB THR A 12 -24.320 11.576 -7.686 1.00 25.00 H new ATOM 0 HG1 THR A 12 -25.236 10.173 -6.008 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.238 9.336 -8.213 1.00 25.00 H new ATOM 0 HG22 THR A 12 -23.836 9.728 -9.238 1.00 25.00 H new ATOM 0 HG23 THR A 12 -23.650 8.612 -7.864 1.00 25.00 H new ATOM 181 N GLY A 15 -24.596 15.215 -1.167 1.00 25.00 N ATOM 182 CA GLY A 15 -24.382 16.135 -0.060 1.00 25.00 C ATOM 183 C GLY A 15 -24.406 17.600 -0.461 1.00 25.00 C ATOM 184 O GLY A 15 -24.681 17.943 -1.618 1.00 25.00 O ATOM 0 HA2 GLY A 15 -25.149 15.963 0.695 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -23.421 15.912 0.404 1.00 25.00 H new ATOM 188 N GLY A 16 -24.111 18.471 0.497 1.00 25.00 N ATOM 189 CA GLY A 16 -24.080 19.903 0.237 1.00 25.00 C ATOM 190 C GLY A 16 -22.942 20.290 -0.688 1.00 25.00 C ATOM 191 O GLY A 16 -22.059 19.479 -0.969 1.00 25.00 O ATOM 0 H GLY A 16 -23.891 18.210 1.458 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -25.027 20.211 -0.206 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -23.979 20.440 1.180 1.00 25.00 H new ATOM 195 N GLY A 17 -22.963 21.520 -1.180 1.00 25.00 N ATOM 196 CA GLY A 17 -21.950 21.968 -2.120 1.00 25.00 C ATOM 197 C GLY A 17 -20.566 22.047 -1.510 1.00 25.00 C ATOM 198 O GLY A 17 -20.402 22.311 -0.312 1.00 25.00 O ATOM 0 H GLY A 17 -23.666 22.221 -0.945 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -21.927 21.288 -2.971 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -22.228 22.950 -2.504 1.00 25.00 H new ATOM 211 N ASN A 19 -18.401 19.634 -1.021 1.00 25.00 N ATOM 212 CA ASN A 19 -18.161 18.505 -0.102 1.00 25.00 C ATOM 213 C ASN A 19 -17.780 17.194 -0.792 1.00 25.00 C ATOM 214 O ASN A 19 -17.013 16.398 -0.254 1.00 25.00 O ATOM 215 CB ASN A 19 -19.413 18.263 0.735 1.00 25.00 C ATOM 216 CG ASN A 19 -19.163 17.320 1.873 1.00 25.00 C ATOM 217 OD1 ASN A 19 -18.262 17.525 2.672 1.00 25.00 O ATOM 218 ND2 ASN A 19 -19.939 16.283 1.950 1.00 25.00 N ATOM 0 HA ASN A 19 -17.307 18.796 0.509 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -19.775 19.214 1.127 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -20.201 17.860 0.098 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -19.808 15.602 2.698 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -20.680 16.149 1.262 1.00 25.00 H new ATOM 225 N CYS A 20 -18.301 16.972 -1.991 1.00 25.00 N ATOM 226 CA CYS A 20 -18.010 15.753 -2.752 1.00 25.00 C ATOM 227 C CYS A 20 -16.788 15.948 -3.649 1.00 25.00 C ATOM 228 O CYS A 20 -16.715 15.404 -4.752 1.00 25.00 O ATOM 229 CB CYS A 20 -19.207 15.378 -3.623 1.00 25.00 C ATOM 230 SG CYS A 20 -20.736 15.066 -2.677 1.00 25.00 S ATOM 0 H CYS A 20 -18.931 17.620 -2.464 1.00 25.00 H new ATOM 0 HA CYS A 20 -17.806 14.955 -2.038 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -19.390 16.180 -4.338 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -18.960 14.487 -4.200 1.00 25.00 H new ATOM 0 HG CYS A 20 -21.698 14.758 -3.496 1.00 25.00 H new ATOM 244 N PHE A 22 -14.460 18.351 -6.113 1.00 25.00 N ATOM 245 CA PHE A 22 -14.625 19.317 -7.227 1.00 25.00 C ATOM 246 C PHE A 22 -14.108 20.730 -6.902 1.00 25.00 C ATOM 247 O PHE A 22 -13.352 21.306 -7.689 1.00 25.00 O ATOM 248 CB PHE A 22 -16.086 19.394 -7.691 1.00 25.00 C ATOM 249 CG PHE A 22 -16.638 18.082 -8.183 1.00 25.00 C ATOM 250 CD1 PHE A 22 -16.498 17.719 -9.536 1.00 25.00 C ATOM 251 CD2 PHE A 22 -17.314 17.203 -7.307 1.00 25.00 C ATOM 252 CE1 PHE A 22 -17.011 16.491 -10.013 1.00 25.00 C ATOM 253 CE2 PHE A 22 -17.839 15.978 -7.778 1.00 25.00 C ATOM 254 CZ PHE A 22 -17.683 15.619 -9.130 1.00 25.00 C ATOM 0 HA PHE A 22 -14.006 18.928 -8.036 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -16.702 19.749 -6.865 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -16.166 20.133 -8.488 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -15.993 18.387 -10.218 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -17.431 17.470 -6.267 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -16.889 16.221 -11.051 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -18.360 15.318 -7.101 1.00 25.00 H new ATOM 0 HZ PHE A 22 -18.076 14.680 -9.490 1.00 25.00 H new ATOM 264 N CYS A 23 -14.491 21.270 -5.752 1.00 25.00 N ATOM 265 CA CYS A 23 -13.990 22.564 -5.280 1.00 25.00 C ATOM 266 C CYS A 23 -12.893 22.324 -4.234 1.00 25.00 C ATOM 267 O CYS A 23 -11.918 23.075 -4.123 1.00 25.00 O ATOM 268 CB CYS A 23 -15.128 23.417 -4.689 1.00 25.00 C ATOM 269 SG CYS A 23 -15.681 22.943 -3.011 1.00 25.00 S ATOM 0 H CYS A 23 -15.156 20.828 -5.118 1.00 25.00 H new ATOM 0 HA CYS A 23 -13.575 23.115 -6.124 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -14.803 24.457 -4.665 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -15.984 23.366 -5.362 1.00 25.00 H new ATOM 0 HG CYS A 23 -16.637 23.737 -2.629 1.00 25.00 H new