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= -2.31! USER MOD Single : A 15 HIS : no HD1:sc=-0.00898 X(o=-0.009,f=-0.009) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0501 (180deg=-0.325) USER MOD Single : A 21 MET CE :methyl -159:sc= -0.158 (180deg=-0.681) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.006 2.137 3.316 1.00 0.00 N ATOM 82 CA ILE A 6 -7.319 3.389 3.608 1.00 0.00 C ATOM 83 C ILE A 6 -6.272 3.689 2.541 1.00 0.00 C ATOM 84 O ILE A 6 -6.092 4.837 2.136 1.00 0.00 O ATOM 85 CB ILE A 6 -6.651 3.351 4.996 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.773 2.103 5.131 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.708 3.395 6.090 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.120 1.958 6.491 1.00 0.00 C ATOM 0 HA ILE A 6 -8.068 4.181 3.607 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.012 4.227 5.104 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.381 1.220 4.934 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.996 2.132 4.367 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.223 3.368 7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.288 4.313 5.999 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.371 2.536 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.515 1.052 6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.484 2.822 6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.890 1.896 7.260 1.00 0.00 H new ATOM 100 N CYS A 7 -5.595 2.639 2.086 1.00 0.00 N ATOM 101 CA CYS A 7 -4.570 2.764 1.057 1.00 0.00 C ATOM 102 C CYS A 7 -3.484 3.750 1.477 1.00 0.00 C ATOM 103 O CYS A 7 -3.138 4.667 0.730 1.00 0.00 O ATOM 104 CB CYS A 7 -5.196 3.206 -0.265 1.00 0.00 C ATOM 105 SG CYS A 7 -4.088 3.033 -1.699 1.00 0.00 S ATOM 0 H CYS A 7 -5.740 1.685 2.417 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.108 1.786 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.098 2.621 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.504 4.248 -0.180 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.704 3.429 -2.773 1.00 0.00 H new ATOM 110 N ILE A 8 -2.951 3.553 2.677 1.00 0.00 N ATOM 111 CA ILE A 8 -1.901 4.419 3.206 1.00 0.00 C ATOM 112 C ILE A 8 -0.737 4.539 2.233 1.00 0.00 C ATOM 113 O ILE A 8 -0.442 3.611 1.481 1.00 0.00 O ATOM 114 CB ILE A 8 -1.366 3.902 4.556 1.00 0.00 C ATOM 115 CG1 ILE A 8 -0.697 2.533 4.381 1.00 0.00 C ATOM 116 CG2 ILE A 8 -2.493 3.822 5.571 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.149 1.950 5.667 1.00 0.00 C ATOM 0 H ILE A 8 -3.229 2.799 3.305 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.354 5.400 3.351 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.617 4.602 4.925 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.421 1.837 3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.115 2.626 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.102 3.456 6.520 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.925 4.813 5.714 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.262 3.140 5.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.308 0.982 5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.600 2.624 6.082 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.960 1.823 6.384 1.00 0.00 H new ATOM 129 N PHE A 9 -0.076 5.688 2.257 1.00 0.00 N ATOM 130 CA PHE A 9 1.066 5.926 1.385 1.00 0.00 C ATOM 131 C PHE A 9 2.256 5.092 1.844 1.00 0.00 C ATOM 132 O PHE A 9 3.138 5.578 2.553 1.00 0.00 O ATOM 133 CB PHE A 9 1.429 7.413 1.367 1.00 0.00 C ATOM 134 CG PHE A 9 2.562 7.753 0.437 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.575 7.282 -0.869 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.613 8.545 0.869 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.615 7.595 -1.722 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.657 8.861 0.019 1.00 0.00 C ATOM 139 CZ PHE A 9 4.657 8.386 -1.277 1.00 0.00 C ATOM 0 H PHE A 9 -0.310 6.469 2.870 1.00 0.00 H new ATOM 0 HA PHE A 9 0.799 5.628 0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.549 7.988 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.695 7.724 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.763 6.664 -1.222 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.617 8.920 1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.614 7.222 -2.736 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.471 9.479 0.369 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.471 8.632 -1.943 1.00 0.00 H new ATOM 149 N CYS A 10 2.265 3.831 1.432 1.00 0.00 N ATOM 150 CA CYS A 10 3.338 2.911 1.793 1.00 0.00 C ATOM 151 C CYS A 10 4.650 3.328 1.142 1.00 0.00 C ATOM 152 O CYS A 10 4.667 3.777 0.000 1.00 0.00 O ATOM 153 CB CYS A 10 2.980 1.481 1.380 1.00 0.00 C ATOM 154 SG CYS A 10 1.857 0.616 2.529 1.00 0.00 S ATOM 0 H CYS A 10 1.539 3.420 0.845 1.00 0.00 H new ATOM 0 HA CYS A 10 3.462 2.945 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.519 1.507 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.899 0.903 1.287 1.00 0.00 H new ATOM 159 N CYS A 11 5.749 3.183 1.873 1.00 0.00 N ATOM 160 CA CYS A 11 7.058 3.552 1.348 1.00 0.00 C ATOM 161 C CYS A 11 8.099 2.487 1.678 1.00 0.00 C ATOM 162 O CYS A 11 8.424 2.259 2.843 1.00 0.00 O ATOM 163 CB CYS A 11 7.490 4.906 1.917 1.00 0.00 C ATOM 164 SG CYS A 11 8.965 5.633 1.124 1.00 0.00 S ATOM 0 H CYS A 11 5.760 2.815 2.824 1.00 0.00 H new ATOM 0 HA CYS A 11 6.982 3.628 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.660 5.606 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.687 4.790 2.983 1.00 0.00 H new ATOM 169 N GLY A 12 8.628 1.849 0.638 1.00 0.00 N ATOM 170 CA GLY A 12 9.639 0.829 0.825 1.00 0.00 C ATOM 171 C GLY A 12 11.031 1.422 0.833 1.00 0.00 C ATOM 172 O GLY A 12 11.606 1.677 -0.233 1.00 0.00 O ATOM 0 H GLY A 12 8.372 2.023 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.460 0.306 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.562 0.089 0.028 1.00 0.00 H new ATOM 176 N CYS A 13 11.549 1.653 2.040 1.00 0.00 N ATOM 177 CA CYS A 13 12.872 2.246 2.244 1.00 0.00 C ATOM 178 C CYS A 13 14.012 1.378 1.776 1.00 0.00 C ATOM 179 O CYS A 13 14.698 1.662 0.793 1.00 0.00 O ATOM 180 CB CYS A 13 13.122 2.493 3.745 1.00 0.00 C ATOM 181 SG CYS A 13 14.898 2.371 4.245 1.00 0.00 S ATOM 0 H CYS A 13 11.061 1.433 2.908 1.00 0.00 H new ATOM 0 HA CYS A 13 12.855 3.165 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.749 3.483 4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 13 12.543 1.772 4.322 1.00 0.00 H new ATOM 186 N CYS A 14 14.268 0.391 2.600 1.00 0.00 N ATOM 187 CA CYS A 14 15.390 -0.485 2.446 1.00 0.00 C ATOM 188 C CYS A 14 15.002 -1.858 1.909 1.00 0.00 C ATOM 189 O CYS A 14 15.617 -2.345 0.961 1.00 0.00 O ATOM 190 CB CYS A 14 16.031 -0.554 3.824 1.00 0.00 C ATOM 191 SG CYS A 14 15.149 0.476 5.078 1.00 0.00 S ATOM 0 H CYS A 14 13.687 0.175 3.410 1.00 0.00 H new ATOM 0 HA CYS A 14 16.087 -0.107 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 14 16.048 -1.591 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 14 17.068 -0.224 3.754 1.00 0.00 H new ATOM 196 N HIS A 15 13.974 -2.476 2.490 1.00 0.00 N ATOM 197 CA HIS A 15 13.525 -3.778 2.010 1.00 0.00 C ATOM 198 C HIS A 15 13.201 -3.659 0.527 1.00 0.00 C ATOM 199 O HIS A 15 14.048 -3.923 -0.328 1.00 0.00 O ATOM 200 CB HIS A 15 12.295 -4.248 2.793 1.00 0.00 C ATOM 201 CG HIS A 15 12.534 -4.379 4.266 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.471 -5.238 4.804 1.00 0.00 N ATOM 203 CD2 HIS A 15 11.954 -3.753 5.318 1.00 0.00 C ATOM 204 CE1 HIS A 15 13.454 -5.136 6.121 1.00 0.00 C ATOM 205 NE2 HIS A 15 12.543 -4.242 6.457 1.00 0.00 N ATOM 0 H HIS A 15 13.446 -2.103 3.279 1.00 0.00 H new ATOM 0 HA HIS A 15 14.312 -4.517 2.159 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.479 -3.545 2.627 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.971 -5.211 2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.174 -3.008 5.269 1.00 0.00 H new ATOM 0 HE1 HIS A 15 14.079 -5.690 6.806 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.314 -3.960 7.410 1.00 0.00 H new ATOM 214 N ARG A 16 11.992 -3.202 0.229 1.00 0.00 N ATOM 215 CA ARG A 16 11.582 -2.977 -1.148 1.00 0.00 C ATOM 216 C ARG A 16 11.907 -1.545 -1.530 1.00 0.00 C ATOM 217 O ARG A 16 11.403 -0.622 -0.910 1.00 0.00 O ATOM 218 CB ARG A 16 10.081 -3.215 -1.324 1.00 0.00 C ATOM 219 CG ARG A 16 9.693 -4.675 -1.449 1.00 0.00 C ATOM 220 CD ARG A 16 9.996 -5.454 -0.178 1.00 0.00 C ATOM 221 NE ARG A 16 9.579 -6.849 -0.279 1.00 0.00 N ATOM 222 CZ ARG A 16 9.749 -7.743 0.691 1.00 0.00 C ATOM 223 NH1 ARG A 16 10.334 -7.391 1.828 1.00 0.00 N ATOM 224 NH2 ARG A 16 9.333 -8.991 0.524 1.00 0.00 N ATOM 0 H ARG A 16 11.279 -2.980 0.924 1.00 0.00 H new ATOM 0 HA ARG A 16 12.118 -3.677 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.554 -2.782 -0.474 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.742 -2.683 -2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.629 -4.750 -1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.229 -5.123 -2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 16 11.065 -5.409 0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.489 -4.984 0.665 1.00 0.00 H new ATOM 0 HE ARG A 16 9.132 -7.156 -1.143 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.655 -6.432 1.961 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.463 -8.079 2.570 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.882 -9.266 -0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.464 -9.676 1.268 1.00 0.00 H new ATOM 238 N SER A 17 12.737 -1.353 -2.545 1.00 0.00 N ATOM 239 CA SER A 17 13.091 -0.004 -2.978 1.00 0.00 C ATOM 240 C SER A 17 11.950 0.604 -3.785 1.00 0.00 C ATOM 241 O SER A 17 12.138 1.020 -4.928 1.00 0.00 O ATOM 242 CB SER A 17 14.376 -0.027 -3.810 1.00 0.00 C ATOM 243 OG SER A 17 15.460 -0.557 -3.066 1.00 0.00 O ATOM 0 H SER A 17 13.175 -2.103 -3.080 1.00 0.00 H new ATOM 0 HA SER A 17 13.264 0.610 -2.094 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.220 -0.626 -4.707 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.617 0.984 -4.139 1.00 0.00 H new ATOM 0 HG SER A 17 16.267 -0.562 -3.622 1.00 0.00 H new ATOM 249 N LYS A 18 10.759 0.639 -3.188 1.00 0.00 N ATOM 250 CA LYS A 18 9.588 1.185 -3.872 1.00 0.00 C ATOM 251 C LYS A 18 8.612 1.829 -2.893 1.00 0.00 C ATOM 252 O LYS A 18 8.228 1.217 -1.898 1.00 0.00 O ATOM 253 CB LYS A 18 8.883 0.084 -4.667 1.00 0.00 C ATOM 254 CG LYS A 18 8.423 -1.089 -3.814 1.00 0.00 C ATOM 255 CD LYS A 18 7.770 -2.171 -4.658 1.00 0.00 C ATOM 256 CE LYS A 18 7.255 -3.313 -3.798 1.00 0.00 C ATOM 257 NZ LYS A 18 6.221 -2.856 -2.829 1.00 0.00 N ATOM 0 H LYS A 18 10.581 0.300 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 18 9.935 1.961 -4.555 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.019 0.512 -5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.559 -0.283 -5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.276 -1.508 -3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.717 -0.738 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.945 -1.742 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.490 -2.554 -5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.835 -4.089 -4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.087 -3.763 -3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.706 -3.679 -2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.680 -2.351 -2.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.554 -2.218 -3.308 1.00 0.00 H new ATOM 271 N CYS A 19 8.203 3.058 -3.190 1.00 0.00 N ATOM 272 CA CYS A 19 7.259 3.775 -2.339 1.00 0.00 C ATOM 273 C CYS A 19 6.051 4.260 -3.137 1.00 0.00 C ATOM 274 O CYS A 19 6.200 4.906 -4.174 1.00 0.00 O ATOM 275 CB CYS A 19 7.951 4.961 -1.663 1.00 0.00 C ATOM 276 SG CYS A 19 9.285 4.480 -0.519 1.00 0.00 S ATOM 0 H CYS A 19 8.510 3.578 -4.012 1.00 0.00 H new ATOM 0 HA CYS A 19 6.905 3.083 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.362 5.616 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.207 5.540 -1.116 1.00 0.00 H new ATOM 281 N GLY A 20 4.855 3.949 -2.643 1.00 0.00 N ATOM 282 CA GLY A 20 3.640 4.366 -3.319 1.00 0.00 C ATOM 283 C GLY A 20 2.387 4.088 -2.506 1.00 0.00 C ATOM 284 O GLY A 20 2.417 4.094 -1.272 1.00 0.00 O ATOM 0 H GLY A 20 4.707 3.416 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.698 5.433 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.568 3.851 -4.277 1.00 0.00 H new ATOM 288 N MET A 21 1.279 3.847 -3.201 1.00 0.00 N ATOM 289 CA MET A 21 0.008 3.572 -2.542 1.00 0.00 C ATOM 290 C MET A 21 -0.223 2.073 -2.381 1.00 0.00 C ATOM 291 O MET A 21 -0.057 1.302 -3.327 1.00 0.00 O ATOM 292 CB MET A 21 -1.141 4.196 -3.336 1.00 0.00 C ATOM 293 CG MET A 21 -1.055 5.709 -3.439 1.00 0.00 C ATOM 294 SD MET A 21 -2.409 6.420 -4.394 1.00 0.00 S ATOM 295 CE MET A 21 -2.126 5.666 -5.993 1.00 0.00 C ATOM 0 H MET A 21 1.237 3.837 -4.220 1.00 0.00 H new ATOM 0 HA MET A 21 0.043 4.016 -1.547 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.151 3.771 -4.340 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.086 3.925 -2.866 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.058 6.138 -2.437 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.107 5.984 -3.901 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.615 6.258 -6.766 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.055 5.624 -6.191 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.535 4.656 -5.996 1.00 0.00 H new ATOM 305 N CYS A 22 -0.617 1.672 -1.176 1.00 0.00 N ATOM 306 CA CYS A 22 -0.884 0.267 -0.882 1.00 0.00 C ATOM 307 C CYS A 22 -2.354 0.062 -0.525 1.00 0.00 C ATOM 308 O CYS A 22 -2.689 -0.224 0.624 1.00 0.00 O ATOM 309 CB CYS A 22 0.014 -0.219 0.258 1.00 0.00 C ATOM 310 SG CYS A 22 0.014 0.872 1.713 1.00 0.00 S ATOM 0 H CYS A 22 -0.759 2.301 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.662 -0.319 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.309 -1.214 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.035 -0.315 -0.112 1.00 0.00 H new