USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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 :FLIP no HD1:sc= -0.139 F(o=-0.78,f=-0.14) USER MOD Single : A 17 HIS : no HD1:sc= -1.82! C(o=-1.8!,f=-3.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.17) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0658 F(o=-0.75,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.858 12.135 -2.267 1.00 0.00 N ATOM 120 CA GLY A 8 54.642 12.149 -0.859 1.00 0.00 C ATOM 121 C GLY A 8 53.200 11.867 -0.495 1.00 0.00 C ATOM 122 O GLY A 8 52.425 12.777 -0.200 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.285 11.406 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.932 13.121 -0.459 1.00 0.00 H new ATOM 126 N ALA A 9 52.850 10.585 -0.527 1.00 0.00 N ATOM 127 CA ALA A 9 51.499 10.155 -0.208 1.00 0.00 C ATOM 128 C ALA A 9 50.487 10.877 -1.092 1.00 0.00 C ATOM 129 O ALA A 9 49.529 11.463 -0.592 1.00 0.00 O ATOM 130 CB ALA A 9 51.199 10.429 1.258 1.00 0.00 C ATOM 0 H ALA A 9 53.487 9.827 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 9 51.421 9.084 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.185 10.104 1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.906 9.883 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.291 11.497 1.455 1.00 0.00 H new ATOM 136 N ILE A 10 50.720 10.826 -2.409 1.00 0.00 N ATOM 137 CA ILE A 10 49.841 11.475 -3.395 1.00 0.00 C ATOM 138 C ILE A 10 49.259 12.786 -2.853 1.00 0.00 C ATOM 139 O ILE A 10 48.117 12.835 -2.397 1.00 0.00 O ATOM 140 CB ILE A 10 48.683 10.532 -3.835 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.084 9.826 -2.607 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.213 9.471 -4.812 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.854 8.994 -3.010 1.00 0.00 C ATOM 0 H ILE A 10 51.516 10.339 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 10 50.459 11.700 -4.265 1.00 0.00 H new ATOM 0 HB ILE A 10 47.914 11.130 -4.325 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.834 9.180 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.801 10.565 -1.858 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.397 8.815 -5.115 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.630 9.962 -5.691 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.989 8.882 -4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.443 8.502 -2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.099 9.648 -3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.148 8.242 -3.742 1.00 0.00 H new ATOM 155 N HIS A 11 50.060 13.847 -2.914 1.00 0.00 N ATOM 156 CA HIS A 11 49.629 15.155 -2.432 1.00 0.00 C ATOM 157 C HIS A 11 49.024 15.037 -1.038 1.00 0.00 C ATOM 158 O HIS A 11 48.338 15.944 -0.566 1.00 0.00 O ATOM 159 CB HIS A 11 48.597 15.752 -3.390 1.00 0.00 C ATOM 160 CG HIS A 11 49.190 15.847 -4.770 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.631 14.886 -5.646 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 49.386 17.061 -5.409 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 50.095 15.493 -6.810 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 49.924 16.803 -6.614 1.00 0.00 N flip ATOM 0 H HIS A 11 51.007 13.826 -3.291 1.00 0.00 H new ATOM 0 HA HIS A 11 50.499 15.809 -2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.701 15.131 -3.409 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.293 16.740 -3.044 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.150 18.037 -5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.505 15.009 -7.684 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.171 17.520 -7.295 1.00 0.00 H new ATOM 172 N GLY A 12 49.278 13.907 -0.389 1.00 0.00 N ATOM 173 CA GLY A 12 48.753 13.666 0.941 1.00 0.00 C ATOM 174 C GLY A 12 47.273 13.346 0.903 1.00 0.00 C ATOM 175 O GLY A 12 46.482 13.932 1.643 1.00 0.00 O ATOM 0 H GLY A 12 49.844 13.146 -0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.293 12.840 1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.921 14.544 1.564 1.00 0.00 H new ATOM 179 N GLY A 13 46.898 12.418 0.029 1.00 0.00 N ATOM 180 CA GLY A 13 45.506 12.036 -0.105 1.00 0.00 C ATOM 181 C GLY A 13 44.664 13.185 -0.618 1.00 0.00 C ATOM 182 O GLY A 13 43.442 13.077 -0.721 1.00 0.00 O ATOM 0 H GLY A 13 47.538 11.922 -0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.424 11.190 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.123 11.705 0.861 1.00 0.00 H new ATOM 186 N ARG A 14 45.327 14.296 -0.938 1.00 0.00 N ATOM 187 CA ARG A 14 44.640 15.488 -1.442 1.00 0.00 C ATOM 188 C ARG A 14 44.525 15.420 -2.970 1.00 0.00 C ATOM 189 O ARG A 14 43.709 16.117 -3.572 1.00 0.00 O ATOM 190 CB ARG A 14 45.426 16.751 -1.004 1.00 0.00 C ATOM 191 CG ARG A 14 44.472 17.883 -0.577 1.00 0.00 C ATOM 192 CD ARG A 14 43.585 18.309 -1.750 1.00 0.00 C ATOM 193 NE ARG A 14 44.411 18.471 -2.980 1.00 0.00 N ATOM 194 CZ ARG A 14 43.842 18.789 -4.110 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.604 19.200 -4.125 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.513 18.696 -5.226 1.00 0.00 N ATOM 0 H ARG A 14 46.339 14.397 -0.858 1.00 0.00 H new ATOM 0 HA ARG A 14 43.633 15.537 -1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.090 16.500 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.056 17.093 -1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.850 17.549 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.048 18.737 -0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.808 17.563 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.081 19.246 -1.514 1.00 0.00 H new ATOM 0 HE ARG A 14 45.421 18.333 -2.938 1.00 0.00 H new ATOM 0 HH11 ARG A 14 42.080 19.273 -3.253 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.160 19.448 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.481 18.375 -5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.069 18.944 -6.110 1.00 0.00 H new ATOM 210 N PHE A 15 45.348 14.573 -3.592 1.00 0.00 N ATOM 211 CA PHE A 15 45.326 14.423 -5.049 1.00 0.00 C ATOM 212 C PHE A 15 43.889 14.383 -5.569 1.00 0.00 C ATOM 213 O PHE A 15 43.607 14.840 -6.677 1.00 0.00 O ATOM 214 CB PHE A 15 46.060 13.142 -5.454 1.00 0.00 C ATOM 215 CG PHE A 15 46.034 12.995 -6.962 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.322 11.930 -7.565 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.724 13.925 -7.769 1.00 0.00 C ATOM 218 CE1 PHE A 15 45.302 11.801 -8.972 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.704 13.794 -9.176 1.00 0.00 C ATOM 220 CZ PHE A 15 45.994 12.732 -9.777 1.00 0.00 C ATOM 0 H PHE A 15 46.032 13.985 -3.115 1.00 0.00 H new ATOM 0 HA PHE A 15 45.830 15.283 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.090 13.174 -5.100 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.589 12.278 -4.986 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.794 11.216 -6.950 1.00 0.00 H new ATOM 0 HD2 PHE A 15 47.268 14.738 -7.311 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.757 10.990 -9.432 1.00 0.00 H new ATOM 0 HE2 PHE A 15 47.232 14.507 -9.792 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.980 12.632 -10.852 1.00 0.00 H new ATOM 230 N ILE A 16 42.984 13.846 -4.747 1.00 0.00 N ATOM 231 CA ILE A 16 41.560 13.756 -5.102 1.00 0.00 C ATOM 232 C ILE A 16 40.741 14.588 -4.112 1.00 0.00 C ATOM 233 O ILE A 16 40.381 15.728 -4.405 1.00 0.00 O ATOM 234 CB ILE A 16 41.078 12.290 -5.079 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.081 11.421 -5.850 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.697 12.191 -5.737 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.575 9.974 -5.938 1.00 0.00 C ATOM 0 H ILE A 16 43.210 13.465 -3.828 1.00 0.00 H new ATOM 0 HA ILE A 16 41.424 14.142 -6.112 1.00 0.00 H new ATOM 0 HB ILE A 16 41.007 11.943 -4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.227 11.824 -6.852 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.051 11.445 -5.353 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.359 11.155 -5.719 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.988 12.813 -5.191 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.760 12.534 -6.770 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.296 9.369 -6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.453 9.570 -4.933 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.616 9.955 -6.456 1.00 0.00 H new ATOM 249 N HIS A 17 40.466 14.029 -2.934 1.00 0.00 N ATOM 250 CA HIS A 17 39.715 14.745 -1.915 1.00 0.00 C ATOM 251 C HIS A 17 39.730 13.932 -0.634 1.00 0.00 C ATOM 252 O HIS A 17 38.704 13.404 -0.210 1.00 0.00 O ATOM 253 CB HIS A 17 38.273 14.979 -2.371 1.00 0.00 C ATOM 254 CG HIS A 17 37.544 15.781 -1.329 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.125 16.117 -0.116 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.281 16.321 -1.303 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.223 16.828 0.583 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.081 16.983 -0.093 1.00 0.00 N ATOM 0 H HIS A 17 40.752 13.087 -2.667 1.00 0.00 H new ATOM 0 HA HIS A 17 40.177 15.717 -1.744 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.263 15.506 -3.325 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.770 14.025 -2.529 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.554 16.244 -2.098 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.400 17.226 1.571 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.243 17.479 0.211 1.00 0.00 H new ATOM 266 N GLY A 18 40.915 13.800 -0.042 1.00 0.00 N ATOM 267 CA GLY A 18 41.057 13.014 1.161 1.00 0.00 C ATOM 268 C GLY A 18 40.698 11.587 0.890 1.00 0.00 C ATOM 269 O GLY A 18 39.840 11.008 1.524 1.00 0.00 O ATOM 0 H GLY A 18 41.778 14.227 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.082 13.076 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.415 13.416 1.945 1.00 0.00 H new ATOM 273 N MET A 19 41.357 11.018 -0.079 1.00 0.00 N ATOM 274 CA MET A 19 41.105 9.641 -0.441 1.00 0.00 C ATOM 275 C MET A 19 39.659 9.292 -0.482 1.00 0.00 C ATOM 276 O MET A 19 39.313 8.112 -0.409 1.00 0.00 O ATOM 277 CB MET A 19 41.850 8.697 0.513 1.00 0.00 C ATOM 278 CG MET A 19 43.361 8.819 0.294 1.00 0.00 C ATOM 279 SD MET A 19 43.815 7.965 -1.236 1.00 0.00 S ATOM 280 CE MET A 19 44.097 6.327 -0.519 1.00 0.00 C ATOM 0 H MET A 19 42.074 11.482 -0.636 1.00 0.00 H new ATOM 0 HA MET A 19 41.480 9.517 -1.457 1.00 0.00 H new ATOM 0 HB2 MET A 19 41.603 8.941 1.546 1.00 0.00 H new ATOM 0 HB3 MET A 19 41.531 7.669 0.343 1.00 0.00 H new ATOM 0 HG2 MET A 19 43.648 9.869 0.237 1.00 0.00 H new ATOM 0 HG3 MET A 19 43.898 8.387 1.138 1.00 0.00 H new ATOM 0 HE1 MET A 19 44.392 5.632 -1.305 1.00 0.00 H new ATOM 0 HE2 MET A 19 44.889 6.388 0.228 1.00 0.00 H new ATOM 0 HE3 MET A 19 43.180 5.973 -0.048 1.00 0.00 H new ATOM 290 N ILE A 20 38.801 10.301 -0.510 1.00 0.00 N ATOM 291 CA ILE A 20 37.379 10.035 -0.432 1.00 0.00 C ATOM 292 C ILE A 20 37.157 9.300 0.895 1.00 0.00 C ATOM 293 O ILE A 20 36.027 9.065 1.323 1.00 0.00 O ATOM 294 CB ILE A 20 36.872 9.157 -1.607 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.408 9.703 -2.953 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.333 9.126 -1.605 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.294 11.234 -3.022 1.00 0.00 C ATOM 0 H ILE A 20 39.058 11.285 -0.584 1.00 0.00 H new ATOM 0 HA ILE A 20 36.825 10.972 -0.491 1.00 0.00 H new ATOM 0 HB ILE A 20 37.242 8.140 -1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.450 9.408 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.850 9.258 -3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.980 8.509 -2.431 1.00 0.00 H new ATOM 0 HG22 ILE A 20 34.979 8.708 -0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 20 34.949 10.139 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.679 11.585 -3.980 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.249 11.526 -2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.874 11.679 -2.213 1.00 0.00 H new ATOM 309 N GLN A 21 38.297 8.940 1.531 1.00 0.00 N ATOM 310 CA GLN A 21 38.304 8.227 2.809 1.00 0.00 C ATOM 311 C GLN A 21 38.776 9.159 3.917 1.00 0.00 C ATOM 312 O GLN A 21 38.170 9.214 4.988 1.00 0.00 O ATOM 313 CB GLN A 21 39.241 7.016 2.720 1.00 0.00 C ATOM 314 CG GLN A 21 39.026 6.102 3.931 1.00 0.00 C ATOM 315 CD GLN A 21 37.687 5.374 3.793 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.716 5.734 4.430 1.00 0.00 O ATOM 317 NE2 GLN A 21 37.592 4.357 2.981 1.00 0.00 N ATOM 0 H GLN A 21 39.228 9.139 1.166 1.00 0.00 H new ATOM 0 HA GLN A 21 37.294 7.885 3.034 1.00 0.00 H new ATOM 0 HB2 GLN A 21 39.051 6.465 1.799 1.00 0.00 H new ATOM 0 HB3 GLN A 21 40.278 7.349 2.684 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.839 5.379 4.003 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.039 6.689 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 21 38.406 4.054 2.446 1.00 0.00 H new ATOM 0 HE22 GLN A 21 36.704 3.865 2.881 1.00 0.00 H new ATOM 326 N ASN A 22 39.836 9.927 3.646 1.00 0.00 N ATOM 327 CA ASN A 22 40.331 10.876 4.617 1.00 0.00 C ATOM 328 C ASN A 22 39.445 12.099 4.534 1.00 0.00 C ATOM 329 O ASN A 22 39.221 12.794 5.526 1.00 0.00 O ATOM 330 CB ASN A 22 41.785 11.249 4.300 1.00 0.00 C ATOM 331 CG ASN A 22 42.713 10.105 4.718 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.529 9.519 5.869 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 43.615 9.741 3.989 1.00 0.00 N flip ATOM 0 H ASN A 22 40.355 9.903 2.768 1.00 0.00 H new ATOM 0 HA ASN A 22 40.310 10.451 5.621 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.895 11.449 3.234 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.059 12.163 4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 22 43.760 10.199 3.089 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.227 8.978 4.277 1.00 0.00 H new