USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -3.71! C(o=-3.7!,f=-5.1!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.18! C(o=-1.2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.297 12.065 -2.076 1.00 0.00 N ATOM 120 CA GLY A 8 55.091 12.111 -0.667 1.00 0.00 C ATOM 121 C GLY A 8 53.636 11.935 -0.305 1.00 0.00 C ATOM 122 O GLY A 8 52.942 12.890 0.042 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.681 11.330 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.449 13.064 -0.279 1.00 0.00 H new ATOM 126 N ALA A 9 53.183 10.693 -0.418 1.00 0.00 N ATOM 127 CA ALA A 9 51.806 10.344 -0.135 1.00 0.00 C ATOM 128 C ALA A 9 50.911 10.981 -1.182 1.00 0.00 C ATOM 129 O ALA A 9 50.251 11.973 -0.911 1.00 0.00 O ATOM 130 CB ALA A 9 51.414 10.799 1.268 1.00 0.00 C ATOM 0 H ALA A 9 53.762 9.905 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 9 51.688 9.261 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.376 10.528 1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.059 10.314 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.527 11.880 1.345 1.00 0.00 H new ATOM 136 N ILE A 10 50.929 10.416 -2.392 1.00 0.00 N ATOM 137 CA ILE A 10 50.142 10.935 -3.518 1.00 0.00 C ATOM 138 C ILE A 10 50.154 12.468 -3.513 1.00 0.00 C ATOM 139 O ILE A 10 51.078 13.085 -4.045 1.00 0.00 O ATOM 140 CB ILE A 10 48.654 10.406 -3.558 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.067 10.153 -2.141 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.576 9.109 -4.388 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.543 8.810 -1.541 1.00 0.00 C ATOM 0 H ILE A 10 51.485 9.592 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 10 50.624 10.558 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 10 48.054 11.188 -4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.358 10.968 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.978 10.159 -2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 10 47.546 8.752 -4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 48.913 9.307 -5.406 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.214 8.349 -3.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.106 8.679 -0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 10 48.229 7.991 -2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.630 8.812 -1.461 1.00 0.00 H new ATOM 155 N HIS A 11 49.134 13.074 -2.908 1.00 0.00 N ATOM 156 CA HIS A 11 49.036 14.537 -2.829 1.00 0.00 C ATOM 157 C HIS A 11 48.954 14.972 -1.372 1.00 0.00 C ATOM 158 O HIS A 11 48.181 15.860 -1.021 1.00 0.00 O ATOM 159 CB HIS A 11 47.791 15.018 -3.582 1.00 0.00 C ATOM 160 CG HIS A 11 47.998 14.838 -5.063 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.596 15.810 -5.849 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.695 13.802 -5.913 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.635 15.345 -7.110 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.098 14.125 -7.205 1.00 0.00 N ATOM 0 H HIS A 11 48.362 12.577 -2.464 1.00 0.00 H new ATOM 0 HA HIS A 11 49.923 14.977 -3.285 1.00 0.00 H new ATOM 0 HB2 HIS A 11 46.916 14.456 -3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.599 16.067 -3.356 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.217 12.878 -5.623 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.050 15.891 -7.944 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.004 13.553 -8.044 1.00 0.00 H new ATOM 172 N GLY A 12 49.755 14.332 -0.529 1.00 0.00 N ATOM 173 CA GLY A 12 49.762 14.649 0.886 1.00 0.00 C ATOM 174 C GLY A 12 48.503 14.158 1.569 1.00 0.00 C ATOM 175 O GLY A 12 47.924 14.853 2.405 1.00 0.00 O ATOM 0 H GLY A 12 50.404 13.594 -0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.634 14.196 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.853 15.727 1.018 1.00 0.00 H new ATOM 179 N GLY A 13 48.073 12.953 1.205 1.00 0.00 N ATOM 180 CA GLY A 13 46.874 12.380 1.783 1.00 0.00 C ATOM 181 C GLY A 13 45.658 13.236 1.503 1.00 0.00 C ATOM 182 O GLY A 13 44.687 13.221 2.257 1.00 0.00 O ATOM 0 H GLY A 13 48.538 12.362 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.717 11.380 1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.004 12.272 2.860 1.00 0.00 H new ATOM 186 N ARG A 14 45.712 13.990 0.405 1.00 0.00 N ATOM 187 CA ARG A 14 44.602 14.865 0.015 1.00 0.00 C ATOM 188 C ARG A 14 43.779 14.184 -1.077 1.00 0.00 C ATOM 189 O ARG A 14 42.563 14.359 -1.161 1.00 0.00 O ATOM 190 CB ARG A 14 45.167 16.215 -0.485 1.00 0.00 C ATOM 191 CG ARG A 14 44.205 17.374 -0.162 1.00 0.00 C ATOM 192 CD ARG A 14 42.815 17.100 -0.750 1.00 0.00 C ATOM 193 NE ARG A 14 42.076 18.387 -0.883 1.00 0.00 N ATOM 194 CZ ARG A 14 40.788 18.382 -1.096 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.961 18.268 -0.094 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.328 18.491 -2.312 1.00 0.00 N ATOM 0 H ARG A 14 46.510 14.014 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 14 43.955 15.053 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.135 16.402 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.334 16.166 -1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.130 17.502 0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.600 18.306 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.907 16.618 -1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.263 16.415 -0.106 1.00 0.00 H new ATOM 0 HE ARG A 14 42.577 19.272 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.320 18.183 0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.955 18.264 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.975 18.580 -3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.322 18.487 -2.479 1.00 0.00 H new ATOM 210 N PHE A 15 44.454 13.397 -1.910 1.00 0.00 N ATOM 211 CA PHE A 15 43.773 12.690 -2.991 1.00 0.00 C ATOM 212 C PHE A 15 42.549 11.948 -2.458 1.00 0.00 C ATOM 213 O PHE A 15 41.513 11.889 -3.119 1.00 0.00 O ATOM 214 CB PHE A 15 44.727 11.694 -3.657 1.00 0.00 C ATOM 215 CG PHE A 15 44.133 11.212 -4.961 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.388 11.918 -6.157 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.321 10.057 -4.983 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.833 11.467 -7.375 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.765 9.607 -6.200 1.00 0.00 C ATOM 220 CZ PHE A 15 43.021 10.312 -7.397 1.00 0.00 C ATOM 0 H PHE A 15 45.460 13.234 -1.859 1.00 0.00 H new ATOM 0 HA PHE A 15 43.449 13.424 -3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.692 12.166 -3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.906 10.848 -2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.007 12.803 -6.140 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.125 9.518 -4.068 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.030 12.006 -8.290 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.144 8.724 -6.216 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.596 9.968 -8.328 1.00 0.00 H new ATOM 230 N ILE A 16 42.676 11.387 -1.258 1.00 0.00 N ATOM 231 CA ILE A 16 41.568 10.658 -0.654 1.00 0.00 C ATOM 232 C ILE A 16 40.430 11.621 -0.311 1.00 0.00 C ATOM 233 O ILE A 16 39.481 11.758 -1.083 1.00 0.00 O ATOM 234 CB ILE A 16 42.017 9.905 0.617 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.323 9.153 0.318 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.932 8.908 1.037 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.747 8.327 1.539 1.00 0.00 C ATOM 0 H ILE A 16 43.524 11.423 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 16 41.217 9.923 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 16 42.179 10.616 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.186 8.499 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.109 9.862 0.058 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.252 8.378 1.934 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.006 9.444 1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.765 8.191 0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.674 7.798 1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.903 8.990 2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.966 7.606 1.779 1.00 0.00 H new ATOM 249 N HIS A 17 40.523 12.295 0.837 1.00 0.00 N ATOM 250 CA HIS A 17 39.475 13.244 1.229 1.00 0.00 C ATOM 251 C HIS A 17 39.997 14.217 2.289 1.00 0.00 C ATOM 252 O HIS A 17 39.226 14.791 3.058 1.00 0.00 O ATOM 253 CB HIS A 17 38.252 12.476 1.764 1.00 0.00 C ATOM 254 CG HIS A 17 37.442 11.928 0.614 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.235 12.648 -0.552 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.785 10.735 0.442 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.480 11.891 -1.367 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.177 10.714 -0.810 1.00 0.00 N ATOM 0 H HIS A 17 41.294 12.206 1.499 1.00 0.00 H new ATOM 0 HA HIS A 17 39.179 13.822 0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.578 11.661 2.410 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.634 13.137 2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.746 9.935 1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.158 12.196 -2.351 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.620 9.962 -1.215 1.00 0.00 H new ATOM 266 N GLY A 18 41.317 14.381 2.323 1.00 0.00 N ATOM 267 CA GLY A 18 41.975 15.263 3.280 1.00 0.00 C ATOM 268 C GLY A 18 43.101 14.518 3.936 1.00 0.00 C ATOM 269 O GLY A 18 44.241 14.980 3.994 1.00 0.00 O ATOM 0 H GLY A 18 41.959 13.906 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.355 16.151 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.262 15.604 4.030 1.00 0.00 H new ATOM 273 N MET A 19 42.754 13.324 4.381 1.00 0.00 N ATOM 274 CA MET A 19 43.684 12.396 5.009 1.00 0.00 C ATOM 275 C MET A 19 42.893 11.256 5.611 1.00 0.00 C ATOM 276 O MET A 19 42.529 11.281 6.786 1.00 0.00 O ATOM 277 CB MET A 19 44.612 13.088 6.062 1.00 0.00 C ATOM 278 CG MET A 19 46.081 13.025 5.615 1.00 0.00 C ATOM 279 SD MET A 19 47.144 13.634 6.947 1.00 0.00 S ATOM 280 CE MET A 19 48.619 13.938 5.943 1.00 0.00 C ATOM 0 H MET A 19 41.802 12.963 4.316 1.00 0.00 H new ATOM 0 HA MET A 19 44.361 12.008 4.248 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.311 14.127 6.193 1.00 0.00 H new ATOM 0 HB3 MET A 19 44.500 12.600 7.030 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.351 12.000 5.360 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.225 13.626 4.717 1.00 0.00 H new ATOM 0 HE1 MET A 19 49.417 14.326 6.577 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.943 13.006 5.481 1.00 0.00 H new ATOM 0 HE3 MET A 19 48.387 14.666 5.166 1.00 0.00 H new ATOM 290 N ILE A 20 42.566 10.280 4.760 1.00 0.00 N ATOM 291 CA ILE A 20 41.740 9.167 5.197 1.00 0.00 C ATOM 292 C ILE A 20 40.419 9.786 5.610 1.00 0.00 C ATOM 293 O ILE A 20 39.635 9.219 6.368 1.00 0.00 O ATOM 294 CB ILE A 20 42.375 8.398 6.389 1.00 0.00 C ATOM 295 CG1 ILE A 20 43.884 8.215 6.136 1.00 0.00 C ATOM 296 CG2 ILE A 20 41.712 7.015 6.533 1.00 0.00 C ATOM 297 CD1 ILE A 20 44.498 7.325 7.224 1.00 0.00 C ATOM 0 H ILE A 20 42.857 10.242 3.783 1.00 0.00 H new ATOM 0 HA ILE A 20 41.626 8.433 4.399 1.00 0.00 H new ATOM 0 HB ILE A 20 42.222 8.969 7.305 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.044 7.767 5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 20 44.379 9.186 6.127 1.00 0.00 H new ATOM 0 HG21 ILE A 20 42.162 6.481 7.370 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.644 7.140 6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.860 6.443 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 20 45.564 7.203 7.035 1.00 0.00 H new ATOM 0 HD12 ILE A 20 44.353 7.790 8.199 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.013 6.349 7.212 1.00 0.00 H new ATOM 309 N GLN A 21 40.257 11.021 5.121 1.00 0.00 N ATOM 310 CA GLN A 21 39.106 11.871 5.422 1.00 0.00 C ATOM 311 C GLN A 21 39.539 12.764 6.561 1.00 0.00 C ATOM 312 O GLN A 21 38.754 13.135 7.433 1.00 0.00 O ATOM 313 CB GLN A 21 37.853 11.056 5.813 1.00 0.00 C ATOM 314 CG GLN A 21 36.595 11.913 5.636 1.00 0.00 C ATOM 315 CD GLN A 21 35.370 11.127 6.109 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.443 10.913 5.354 1.00 0.00 O ATOM 317 NE2 GLN A 21 35.329 10.685 7.336 1.00 0.00 N ATOM 0 H GLN A 21 40.933 11.461 4.497 1.00 0.00 H new ATOM 0 HA GLN A 21 38.816 12.441 4.539 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.783 10.161 5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 21 37.934 10.723 6.848 1.00 0.00 H new ATOM 0 HG2 GLN A 21 36.689 12.838 6.206 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.478 12.194 4.589 1.00 0.00 H new ATOM 0 HE21 GLN A 21 36.108 10.865 7.969 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.518 10.159 7.662 1.00 0.00 H new ATOM 326 N ASN A 22 40.837 13.067 6.544 1.00 0.00 N ATOM 327 CA ASN A 22 41.455 13.880 7.572 1.00 0.00 C ATOM 328 C ASN A 22 40.995 13.409 8.937 1.00 0.00 C ATOM 329 O ASN A 22 40.564 14.191 9.785 1.00 0.00 O ATOM 330 CB ASN A 22 41.147 15.348 7.325 1.00 0.00 C ATOM 331 CG ASN A 22 41.699 16.197 8.473 1.00 0.00 C ATOM 332 OD1 ASN A 22 40.969 16.577 9.367 1.00 0.00 O ATOM 333 ND2 ASN A 22 42.965 16.512 8.484 1.00 0.00 N ATOM 0 H ASN A 22 41.481 12.754 5.817 1.00 0.00 H new ATOM 0 HA ASN A 22 42.539 13.771 7.539 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.588 15.667 6.381 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.070 15.493 7.239 1.00 0.00 H new ATOM 0 HD21 ASN A 22 43.343 17.078 9.244 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.577 16.192 7.733 1.00 0.00 H new