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= -0.444 X(o=-0.44,f=-0.7) USER MOD Single : A 17 HIS : no HD1:sc= -0.861 X(o=-0.86,f=-0.73) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.677 12.227 -2.008 1.00 0.00 N ATOM 120 CA GLY A 8 54.412 12.384 -0.615 1.00 0.00 C ATOM 121 C GLY A 8 53.026 11.909 -0.237 1.00 0.00 C ATOM 122 O GLY A 8 52.096 12.701 -0.092 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.153 11.828 -0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.521 13.434 -0.343 1.00 0.00 H new ATOM 126 N ALA A 9 52.905 10.595 -0.092 1.00 0.00 N ATOM 127 CA ALA A 9 51.642 9.973 0.257 1.00 0.00 C ATOM 128 C ALA A 9 50.621 10.238 -0.838 1.00 0.00 C ATOM 129 O ALA A 9 49.692 11.016 -0.645 1.00 0.00 O ATOM 130 CB ALA A 9 51.143 10.509 1.593 1.00 0.00 C ATOM 0 H ALA A 9 53.676 9.938 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 9 51.787 8.897 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.194 10.035 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.875 10.289 2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.002 11.588 1.522 1.00 0.00 H new ATOM 136 N ILE A 10 50.817 9.590 -1.989 1.00 0.00 N ATOM 137 CA ILE A 10 49.925 9.755 -3.143 1.00 0.00 C ATOM 138 C ILE A 10 50.031 11.194 -3.674 1.00 0.00 C ATOM 139 O ILE A 10 50.595 11.427 -4.742 1.00 0.00 O ATOM 140 CB ILE A 10 48.434 9.375 -2.782 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.190 7.866 -3.065 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.407 10.235 -3.555 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.914 7.601 -4.560 1.00 0.00 C ATOM 0 H ILE A 10 51.589 8.943 -2.148 1.00 0.00 H new ATOM 0 HA ILE A 10 50.239 9.069 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 10 48.291 9.578 -1.721 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.061 7.291 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.345 7.517 -2.472 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.397 9.937 -3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.556 11.287 -3.311 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.543 10.088 -4.627 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.749 6.535 -4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.028 8.155 -4.870 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.770 7.926 -5.151 1.00 0.00 H new ATOM 155 N HIS A 11 49.489 12.149 -2.923 1.00 0.00 N ATOM 156 CA HIS A 11 49.526 13.557 -3.318 1.00 0.00 C ATOM 157 C HIS A 11 49.646 14.425 -2.076 1.00 0.00 C ATOM 158 O HIS A 11 49.725 15.650 -2.158 1.00 0.00 O ATOM 159 CB HIS A 11 48.249 13.921 -4.079 1.00 0.00 C ATOM 160 CG HIS A 11 48.315 15.360 -4.512 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.278 16.251 -4.276 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.283 16.079 -5.169 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.644 17.442 -4.783 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.858 17.393 -5.339 1.00 0.00 N ATOM 0 H HIS A 11 49.018 11.974 -2.035 1.00 0.00 H new ATOM 0 HA HIS A 11 50.385 13.726 -3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.134 13.274 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.377 13.761 -3.445 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.231 15.684 -5.503 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.031 18.330 -4.745 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.364 18.155 -5.791 1.00 0.00 H new ATOM 172 N GLY A 12 49.659 13.764 -0.921 1.00 0.00 N ATOM 173 CA GLY A 12 49.771 14.451 0.359 1.00 0.00 C ATOM 174 C GLY A 12 48.414 14.752 0.960 1.00 0.00 C ATOM 175 O GLY A 12 47.950 15.892 0.933 1.00 0.00 O ATOM 0 H GLY A 12 49.593 12.749 -0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.346 13.837 1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.323 15.381 0.224 1.00 0.00 H new ATOM 179 N GLY A 13 47.775 13.721 1.507 1.00 0.00 N ATOM 180 CA GLY A 13 46.467 13.885 2.115 1.00 0.00 C ATOM 181 C GLY A 13 45.529 14.691 1.237 1.00 0.00 C ATOM 182 O GLY A 13 45.318 15.881 1.469 1.00 0.00 O ATOM 0 H GLY A 13 48.143 12.770 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.031 12.905 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.575 14.380 3.080 1.00 0.00 H new ATOM 186 N ARG A 14 44.971 14.041 0.217 1.00 0.00 N ATOM 187 CA ARG A 14 44.055 14.714 -0.704 1.00 0.00 C ATOM 188 C ARG A 14 43.112 13.693 -1.343 1.00 0.00 C ATOM 189 O ARG A 14 41.891 13.814 -1.248 1.00 0.00 O ATOM 190 CB ARG A 14 44.873 15.449 -1.789 1.00 0.00 C ATOM 191 CG ARG A 14 44.109 16.672 -2.322 1.00 0.00 C ATOM 192 CD ARG A 14 42.722 16.260 -2.824 1.00 0.00 C ATOM 193 NE ARG A 14 42.832 15.040 -3.675 1.00 0.00 N ATOM 194 CZ ARG A 14 41.832 14.681 -4.434 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.805 14.066 -3.913 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.859 14.937 -5.712 1.00 0.00 N ATOM 0 H ARG A 14 45.135 13.056 0.008 1.00 0.00 H new ATOM 0 HA ARG A 14 43.454 15.441 -0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.830 15.766 -1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.091 14.766 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.010 17.418 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.672 17.136 -3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.062 16.066 -1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.276 17.074 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 14 43.688 14.486 -3.664 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.784 13.866 -2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.024 13.786 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.661 15.418 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.078 14.657 -6.305 1.00 0.00 H new ATOM 210 N PHE A 15 43.690 12.691 -1.991 1.00 0.00 N ATOM 211 CA PHE A 15 42.894 11.657 -2.644 1.00 0.00 C ATOM 212 C PHE A 15 41.946 10.988 -1.653 1.00 0.00 C ATOM 213 O PHE A 15 40.940 10.398 -2.049 1.00 0.00 O ATOM 214 CB PHE A 15 43.812 10.602 -3.260 1.00 0.00 C ATOM 215 CG PHE A 15 42.983 9.600 -4.028 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.717 9.808 -5.399 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.477 8.454 -3.375 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.943 8.870 -6.117 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.703 7.517 -4.094 1.00 0.00 C ATOM 220 CZ PHE A 15 41.437 7.725 -5.466 1.00 0.00 C ATOM 0 H PHE A 15 44.699 12.571 -2.079 1.00 0.00 H new ATOM 0 HA PHE A 15 42.302 12.131 -3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.535 11.076 -3.923 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.380 10.097 -2.478 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.105 10.684 -5.898 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.682 8.295 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.738 9.029 -7.165 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.314 6.641 -3.595 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.846 7.008 -6.016 1.00 0.00 H new ATOM 230 N ILE A 16 42.270 11.074 -0.366 1.00 0.00 N ATOM 231 CA ILE A 16 41.428 10.459 0.657 1.00 0.00 C ATOM 232 C ILE A 16 40.066 11.150 0.713 1.00 0.00 C ATOM 233 O ILE A 16 39.077 10.621 0.207 1.00 0.00 O ATOM 234 CB ILE A 16 42.095 10.524 2.048 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.571 10.125 1.916 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.382 9.561 3.004 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.235 10.082 3.298 1.00 0.00 C ATOM 0 H ILE A 16 43.096 11.555 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 16 41.294 9.412 0.386 1.00 0.00 H new ATOM 0 HB ILE A 16 42.025 11.537 2.444 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.650 9.149 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.092 10.838 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.853 9.607 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.333 9.845 3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.452 8.545 2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.282 9.798 3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.172 11.066 3.763 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.723 9.352 3.925 1.00 0.00 H new ATOM 249 N HIS A 17 40.015 12.336 1.324 1.00 0.00 N ATOM 250 CA HIS A 17 38.762 13.080 1.422 1.00 0.00 C ATOM 251 C HIS A 17 39.064 14.559 1.599 1.00 0.00 C ATOM 252 O HIS A 17 38.363 15.265 2.322 1.00 0.00 O ATOM 253 CB HIS A 17 37.945 12.575 2.612 1.00 0.00 C ATOM 254 CG HIS A 17 36.588 13.224 2.601 1.00 0.00 C ATOM 255 ND1 HIS A 17 35.671 13.002 1.587 1.00 0.00 N ATOM 256 CD2 HIS A 17 35.980 14.092 3.474 1.00 0.00 C ATOM 257 CE1 HIS A 17 34.570 13.721 1.871 1.00 0.00 C ATOM 258 NE2 HIS A 17 34.706 14.405 3.011 1.00 0.00 N ATOM 0 H HIS A 17 40.818 12.796 1.753 1.00 0.00 H new ATOM 0 HA HIS A 17 38.186 12.933 0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.842 11.491 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.461 12.803 3.544 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.423 14.474 4.382 1.00 0.00 H new ATOM 0 HE1 HIS A 17 33.684 13.743 1.253 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.023 15.024 3.448 1.00 0.00 H new ATOM 266 N GLY A 18 40.132 15.015 0.949 1.00 0.00 N ATOM 267 CA GLY A 18 40.538 16.398 1.057 1.00 0.00 C ATOM 268 C GLY A 18 41.275 16.626 2.330 1.00 0.00 C ATOM 269 O GLY A 18 40.776 17.243 3.262 1.00 0.00 O ATOM 0 H GLY A 18 40.724 14.443 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.171 16.665 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.662 17.045 1.016 1.00 0.00 H new ATOM 273 N MET A 19 42.471 16.099 2.363 1.00 0.00 N ATOM 274 CA MET A 19 43.331 16.218 3.520 1.00 0.00 C ATOM 275 C MET A 19 42.601 16.079 4.815 1.00 0.00 C ATOM 276 O MET A 19 43.099 16.528 5.849 1.00 0.00 O ATOM 277 CB MET A 19 44.100 17.556 3.467 1.00 0.00 C ATOM 278 CG MET A 19 45.439 17.449 4.215 1.00 0.00 C ATOM 279 SD MET A 19 46.369 18.987 4.001 1.00 0.00 S ATOM 280 CE MET A 19 47.903 18.437 4.792 1.00 0.00 C ATOM 0 H MET A 19 42.880 15.574 1.590 1.00 0.00 H new ATOM 0 HA MET A 19 44.035 15.387 3.480 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.280 17.836 2.429 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.494 18.346 3.910 1.00 0.00 H new ATOM 0 HG2 MET A 19 45.263 17.262 5.274 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.015 16.606 3.834 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.633 19.246 4.772 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.699 18.158 5.826 1.00 0.00 H new ATOM 0 HE3 MET A 19 48.301 17.576 4.255 1.00 0.00 H new ATOM 290 N ILE A 20 41.378 15.554 4.764 1.00 0.00 N ATOM 291 CA ILE A 20 40.563 15.510 5.961 1.00 0.00 C ATOM 292 C ILE A 20 40.458 16.964 6.444 1.00 0.00 C ATOM 293 O ILE A 20 39.768 17.278 7.414 1.00 0.00 O ATOM 294 CB ILE A 20 41.178 14.607 7.065 1.00 0.00 C ATOM 295 CG1 ILE A 20 41.007 13.134 6.661 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.473 14.852 8.410 1.00 0.00 C ATOM 297 CD1 ILE A 20 41.620 12.887 5.272 1.00 0.00 C ATOM 0 H ILE A 20 40.944 15.164 3.927 1.00 0.00 H new ATOM 0 HA ILE A 20 39.587 15.076 5.743 1.00 0.00 H new ATOM 0 HB ILE A 20 42.236 14.846 7.174 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.487 12.490 7.398 1.00 0.00 H new ATOM 0 HG13 ILE A 20 39.949 12.873 6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.915 14.212 9.174 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.592 15.896 8.698 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.412 14.621 8.312 1.00 0.00 H new ATOM 0 HD11 ILE A 20 41.492 11.840 4.999 1.00 0.00 H new ATOM 0 HD12 ILE A 20 41.121 13.518 4.537 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.683 13.128 5.295 1.00 0.00 H new ATOM 309 N GLN A 21 41.197 17.848 5.727 1.00 0.00 N ATOM 310 CA GLN A 21 41.251 19.274 6.043 1.00 0.00 C ATOM 311 C GLN A 21 41.106 20.131 4.782 1.00 0.00 C ATOM 312 O GLN A 21 40.684 21.284 4.873 1.00 0.00 O ATOM 313 CB GLN A 21 42.584 19.595 6.723 1.00 0.00 C ATOM 314 CG GLN A 21 42.550 21.021 7.277 1.00 0.00 C ATOM 315 CD GLN A 21 43.869 21.322 7.990 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.880 21.651 9.160 1.00 0.00 O ATOM 317 NE2 GLN A 21 44.991 21.223 7.331 1.00 0.00 N ATOM 0 H GLN A 21 41.764 17.582 4.922 1.00 0.00 H new ATOM 0 HA GLN A 21 40.421 19.506 6.711 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.772 18.886 7.529 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.402 19.491 6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 21 42.391 21.733 6.468 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.716 21.134 7.969 1.00 0.00 H new ATOM 0 HE21 GLN A 21 44.983 20.947 6.349 1.00 0.00 H new ATOM 0 HE22 GLN A 21 45.876 21.422 7.798 1.00 0.00 H new ATOM 326 N ASN A 22 41.418 19.579 3.597 1.00 0.00 N ATOM 327 CA ASN A 22 41.261 20.344 2.370 1.00 0.00 C ATOM 328 C ASN A 22 39.821 20.201 1.953 1.00 0.00 C ATOM 329 O ASN A 22 39.197 21.133 1.447 1.00 0.00 O ATOM 330 CB ASN A 22 42.185 19.809 1.272 1.00 0.00 C ATOM 331 CG ASN A 22 42.122 20.737 0.057 1.00 0.00 C ATOM 332 OD1 ASN A 22 41.059 21.184 -0.326 1.00 0.00 O ATOM 333 ND2 ASN A 22 43.224 21.047 -0.569 1.00 0.00 N ATOM 0 H ASN A 22 41.771 18.630 3.473 1.00 0.00 H new ATOM 0 HA ASN A 22 41.525 21.389 2.532 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.208 19.745 1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.885 18.800 0.989 1.00 0.00 H new ATOM 0 HD21 ASN A 22 43.193 21.665 -1.380 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.116 20.672 -0.247 1.00 0.00 H new