USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.0053) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -3.98! (180deg=-5.87!) USER MOD Single : A 21 MET CE :methyl 160:sc= -0.169 (180deg=-0.683) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.804 3.857 3.378 1.00 0.00 N ATOM 82 CA ILE A 6 -8.319 5.230 3.393 1.00 0.00 C ATOM 83 C ILE A 6 -7.158 5.398 2.421 1.00 0.00 C ATOM 84 O ILE A 6 -6.838 6.511 2.002 1.00 0.00 O ATOM 85 CB ILE A 6 -7.883 5.655 4.808 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.097 4.527 5.485 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.097 6.047 5.638 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.747 4.809 6.932 1.00 0.00 C ATOM 0 HA ILE A 6 -9.142 5.873 3.081 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.229 6.524 4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.682 3.608 5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.178 4.351 4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.775 6.345 6.636 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.612 6.880 5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.775 5.197 5.715 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.192 3.966 7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.135 5.709 6.990 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.662 4.955 7.506 1.00 0.00 H new ATOM 100 N CYS A 7 -6.540 4.275 2.063 1.00 0.00 N ATOM 101 CA CYS A 7 -5.414 4.266 1.131 1.00 0.00 C ATOM 102 C CYS A 7 -4.203 5.000 1.694 1.00 0.00 C ATOM 103 O CYS A 7 -3.601 5.835 1.017 1.00 0.00 O ATOM 104 CB CYS A 7 -5.820 4.878 -0.212 1.00 0.00 C ATOM 105 SG CYS A 7 -6.902 3.815 -1.218 1.00 0.00 S ATOM 0 H CYS A 7 -6.803 3.352 2.408 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.131 3.224 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.328 5.825 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.919 5.105 -0.783 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.191 4.420 -2.331 1.00 0.00 H new ATOM 110 N ILE A 8 -3.843 4.677 2.930 1.00 0.00 N ATOM 111 CA ILE A 8 -2.691 5.298 3.575 1.00 0.00 C ATOM 112 C ILE A 8 -1.421 5.074 2.761 1.00 0.00 C ATOM 113 O ILE A 8 -1.174 3.975 2.265 1.00 0.00 O ATOM 114 CB ILE A 8 -2.471 4.736 4.992 1.00 0.00 C ATOM 115 CG1 ILE A 8 -2.313 3.213 4.936 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.620 5.134 5.902 1.00 0.00 C ATOM 117 CD1 ILE A 8 -2.051 2.575 6.284 1.00 0.00 C ATOM 0 H ILE A 8 -4.330 3.990 3.505 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.903 6.365 3.639 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.554 5.159 5.403 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.217 2.779 4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.492 2.967 4.262 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.451 4.730 6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.681 6.221 5.956 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.554 4.737 5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.951 1.496 6.163 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.131 2.980 6.705 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.883 2.789 6.956 1.00 0.00 H new ATOM 129 N PHE A 9 -0.616 6.122 2.634 1.00 0.00 N ATOM 130 CA PHE A 9 0.635 6.039 1.891 1.00 0.00 C ATOM 131 C PHE A 9 1.586 5.046 2.553 1.00 0.00 C ATOM 132 O PHE A 9 1.750 5.052 3.774 1.00 0.00 O ATOM 133 CB PHE A 9 1.288 7.422 1.814 1.00 0.00 C ATOM 134 CG PHE A 9 2.653 7.424 1.183 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.871 6.816 -0.043 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.720 8.037 1.820 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.128 6.820 -0.621 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.978 8.044 1.248 1.00 0.00 C ATOM 139 CZ PHE A 9 5.182 7.434 0.026 1.00 0.00 C ATOM 0 H PHE A 9 -0.807 7.040 3.036 1.00 0.00 H new ATOM 0 HA PHE A 9 0.419 5.689 0.881 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.637 8.088 1.248 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.365 7.832 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.050 6.334 -0.553 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.567 8.516 2.776 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.285 6.343 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.800 8.526 1.756 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.164 7.437 -0.423 1.00 0.00 H new ATOM 149 N CYS A 10 2.215 4.196 1.745 1.00 0.00 N ATOM 150 CA CYS A 10 3.153 3.208 2.268 1.00 0.00 C ATOM 151 C CYS A 10 4.245 2.926 1.243 1.00 0.00 C ATOM 152 O CYS A 10 3.989 2.890 0.039 1.00 0.00 O ATOM 153 CB CYS A 10 2.421 1.915 2.659 1.00 0.00 C ATOM 154 SG CYS A 10 2.460 0.587 1.407 1.00 0.00 S ATOM 0 H CYS A 10 2.093 4.172 0.733 1.00 0.00 H new ATOM 0 HA CYS A 10 3.619 3.613 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.858 1.534 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.381 2.157 2.875 1.00 0.00 H new ATOM 159 N CYS A 11 5.471 2.752 1.721 1.00 0.00 N ATOM 160 CA CYS A 11 6.597 2.501 0.834 1.00 0.00 C ATOM 161 C CYS A 11 7.469 1.364 1.342 1.00 0.00 C ATOM 162 O CYS A 11 7.970 1.405 2.466 1.00 0.00 O ATOM 163 CB CYS A 11 7.441 3.768 0.696 1.00 0.00 C ATOM 164 SG CYS A 11 8.901 3.575 -0.374 1.00 0.00 S ATOM 0 H CYS A 11 5.709 2.780 2.712 1.00 0.00 H new ATOM 0 HA CYS A 11 6.196 2.212 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.815 4.567 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.769 4.083 1.687 1.00 0.00 H new ATOM 169 N GLY A 12 7.670 0.360 0.495 1.00 0.00 N ATOM 170 CA GLY A 12 8.508 -0.758 0.870 1.00 0.00 C ATOM 171 C GLY A 12 9.972 -0.385 0.806 1.00 0.00 C ATOM 172 O GLY A 12 10.474 -0.006 -0.261 1.00 0.00 O ATOM 0 H GLY A 12 7.268 0.303 -0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.256 -1.083 1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.315 -1.601 0.206 1.00 0.00 H new ATOM 176 N CYS A 13 10.641 -0.476 1.957 1.00 0.00 N ATOM 177 CA CYS A 13 12.059 -0.132 2.084 1.00 0.00 C ATOM 178 C CYS A 13 12.956 -1.151 1.443 1.00 0.00 C ATOM 179 O CYS A 13 13.929 -0.829 0.760 1.00 0.00 O ATOM 180 CB CYS A 13 12.470 -0.104 3.567 1.00 0.00 C ATOM 181 SG CYS A 13 12.517 -1.764 4.385 1.00 0.00 S ATOM 0 H CYS A 13 10.215 -0.791 2.829 1.00 0.00 H new ATOM 0 HA CYS A 13 12.171 0.837 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.455 0.355 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.775 0.535 4.111 1.00 0.00 H new ATOM 186 N CYS A 14 12.684 -2.377 1.804 1.00 0.00 N ATOM 187 CA CYS A 14 13.507 -3.479 1.430 1.00 0.00 C ATOM 188 C CYS A 14 12.739 -4.530 0.639 1.00 0.00 C ATOM 189 O CYS A 14 13.189 -4.957 -0.425 1.00 0.00 O ATOM 190 CB CYS A 14 14.046 -3.996 2.751 1.00 0.00 C ATOM 191 SG CYS A 14 14.370 -2.624 3.943 1.00 0.00 S ATOM 0 H CYS A 14 11.876 -2.633 2.371 1.00 0.00 H new ATOM 0 HA CYS A 14 14.311 -3.194 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.332 -4.695 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 14 14.968 -4.550 2.575 1.00 0.00 H new ATOM 196 N HIS A 15 11.568 -4.921 1.133 1.00 0.00 N ATOM 197 CA HIS A 15 10.747 -5.891 0.422 1.00 0.00 C ATOM 198 C HIS A 15 10.385 -5.306 -0.938 1.00 0.00 C ATOM 199 O HIS A 15 11.102 -5.500 -1.920 1.00 0.00 O ATOM 200 CB HIS A 15 9.477 -6.216 1.216 1.00 0.00 C ATOM 201 CG HIS A 15 9.734 -6.783 2.580 1.00 0.00 C ATOM 202 ND1 HIS A 15 8.720 -7.123 3.453 1.00 0.00 N ATOM 203 CD2 HIS A 15 10.892 -7.070 3.225 1.00 0.00 C ATOM 204 CE1 HIS A 15 9.242 -7.592 4.572 1.00 0.00 C ATOM 205 NE2 HIS A 15 10.556 -7.570 4.459 1.00 0.00 N ATOM 0 H HIS A 15 11.172 -4.586 2.011 1.00 0.00 H new ATOM 0 HA HIS A 15 11.304 -6.820 0.296 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.883 -5.308 1.318 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.878 -6.926 0.646 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.891 -6.931 2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.687 -7.935 5.433 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.217 -7.875 5.174 1.00 0.00 H new ATOM 214 N ARG A 16 9.297 -4.547 -0.976 1.00 0.00 N ATOM 215 CA ARG A 16 8.877 -3.882 -2.200 1.00 0.00 C ATOM 216 C ARG A 16 9.500 -2.481 -2.243 1.00 0.00 C ATOM 217 O ARG A 16 8.902 -1.515 -1.789 1.00 0.00 O ATOM 218 CB ARG A 16 7.338 -3.828 -2.310 1.00 0.00 C ATOM 219 CG ARG A 16 6.633 -2.991 -1.246 1.00 0.00 C ATOM 220 CD ARG A 16 6.690 -3.635 0.129 1.00 0.00 C ATOM 221 NE ARG A 16 5.954 -2.856 1.123 1.00 0.00 N ATOM 222 CZ ARG A 16 5.890 -3.174 2.412 1.00 0.00 C ATOM 223 NH1 ARG A 16 6.534 -4.239 2.869 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.186 -2.420 3.246 1.00 0.00 N ATOM 0 H ARG A 16 8.691 -4.378 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 16 9.227 -4.452 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.075 -3.433 -3.291 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.952 -4.846 -2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.092 -2.004 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.592 -2.845 -1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.276 -4.642 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.730 -3.734 0.441 1.00 0.00 H new ATOM 0 HE ARG A 16 5.461 -2.020 0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.081 -4.817 2.231 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.483 -4.480 3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.694 -1.597 2.898 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.136 -2.663 4.235 1.00 0.00 H new ATOM 238 N SER A 17 10.731 -2.401 -2.754 1.00 0.00 N ATOM 239 CA SER A 17 11.492 -1.145 -2.826 1.00 0.00 C ATOM 240 C SER A 17 10.829 -0.087 -3.710 1.00 0.00 C ATOM 241 O SER A 17 11.413 0.366 -4.695 1.00 0.00 O ATOM 242 CB SER A 17 12.907 -1.425 -3.334 1.00 0.00 C ATOM 243 OG SER A 17 13.596 -2.307 -2.464 1.00 0.00 O ATOM 0 H SER A 17 11.232 -3.206 -3.131 1.00 0.00 H new ATOM 0 HA SER A 17 11.522 -0.739 -1.815 1.00 0.00 H new ATOM 0 HB2 SER A 17 12.859 -1.858 -4.333 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.458 -0.489 -3.419 1.00 0.00 H new ATOM 0 HG SER A 17 14.497 -2.472 -2.812 1.00 0.00 H new ATOM 249 N LYS A 18 9.626 0.323 -3.337 1.00 0.00 N ATOM 250 CA LYS A 18 8.902 1.357 -4.083 1.00 0.00 C ATOM 251 C LYS A 18 7.971 2.160 -3.178 1.00 0.00 C ATOM 252 O LYS A 18 7.309 1.603 -2.302 1.00 0.00 O ATOM 253 CB LYS A 18 8.112 0.772 -5.261 1.00 0.00 C ATOM 254 CG LYS A 18 7.102 -0.296 -4.876 1.00 0.00 C ATOM 255 CD LYS A 18 7.740 -1.672 -4.765 1.00 0.00 C ATOM 256 CE LYS A 18 8.123 -2.239 -6.126 1.00 0.00 C ATOM 257 NZ LYS A 18 9.210 -1.459 -6.780 1.00 0.00 N ATOM 0 H LYS A 18 9.126 -0.040 -2.525 1.00 0.00 H new ATOM 0 HA LYS A 18 9.660 2.030 -4.484 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.589 1.582 -5.769 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.815 0.348 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.641 -0.032 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.305 -0.325 -5.619 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.628 -1.609 -4.136 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.047 -2.353 -4.271 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.443 -3.274 -6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.246 -2.248 -6.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.774 -2.089 -7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.794 -0.703 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.823 -1.039 -6.052 1.00 0.00 H new ATOM 271 N CYS A 19 7.911 3.470 -3.408 1.00 0.00 N ATOM 272 CA CYS A 19 7.045 4.349 -2.626 1.00 0.00 C ATOM 273 C CYS A 19 5.759 4.664 -3.387 1.00 0.00 C ATOM 274 O CYS A 19 5.800 5.008 -4.570 1.00 0.00 O ATOM 275 CB CYS A 19 7.775 5.648 -2.278 1.00 0.00 C ATOM 276 SG CYS A 19 9.182 5.432 -1.139 1.00 0.00 S ATOM 0 H CYS A 19 8.452 3.946 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 19 6.784 3.830 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.135 6.108 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.064 6.343 -1.831 1.00 0.00 H new ATOM 281 N GLY A 20 4.618 4.548 -2.708 1.00 0.00 N ATOM 282 CA GLY A 20 3.345 4.827 -3.352 1.00 0.00 C ATOM 283 C GLY A 20 2.153 4.565 -2.448 1.00 0.00 C ATOM 284 O GLY A 20 2.235 3.760 -1.523 1.00 0.00 O ATOM 0 H GLY A 20 4.553 4.268 -1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.328 5.868 -3.674 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.256 4.214 -4.249 1.00 0.00 H new ATOM 288 N MET A 21 1.040 5.246 -2.719 1.00 0.00 N ATOM 289 CA MET A 21 -0.173 5.070 -1.924 1.00 0.00 C ATOM 290 C MET A 21 -0.587 3.601 -1.913 1.00 0.00 C ATOM 291 O MET A 21 -0.542 2.929 -2.943 1.00 0.00 O ATOM 292 CB MET A 21 -1.307 5.933 -2.483 1.00 0.00 C ATOM 293 CG MET A 21 -1.017 7.426 -2.436 1.00 0.00 C ATOM 294 SD MET A 21 -2.354 8.419 -3.128 1.00 0.00 S ATOM 295 CE MET A 21 -3.707 7.974 -2.042 1.00 0.00 C ATOM 0 H MET A 21 0.954 5.921 -3.479 1.00 0.00 H new ATOM 0 HA MET A 21 0.033 5.385 -0.901 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.499 5.641 -3.515 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.218 5.730 -1.920 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.845 7.726 -1.402 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.097 7.630 -2.984 1.00 0.00 H new ATOM 0 HE1 MET A 21 -4.484 8.736 -2.098 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.119 7.013 -2.349 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.342 7.902 -1.017 1.00 0.00 H new ATOM 305 N CYS A 22 -0.966 3.100 -0.741 1.00 0.00 N ATOM 306 CA CYS A 22 -1.358 1.702 -0.604 1.00 0.00 C ATOM 307 C CYS A 22 -2.777 1.579 -0.053 1.00 0.00 C ATOM 308 O CYS A 22 -3.133 2.246 0.918 1.00 0.00 O ATOM 309 CB CYS A 22 -0.358 0.990 0.307 1.00 0.00 C ATOM 310 SG CYS A 22 1.378 1.315 -0.146 1.00 0.00 S ATOM 0 H CYS A 22 -1.010 3.639 0.124 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.351 1.232 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.524 1.307 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.542 -0.084 0.270 1.00 0.00 H new