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= -2.96! C(o=-3!,f=-5.2!) USER MOD Single : A 17 HIS : no HD1:sc= -0.644 X(o=-0.64,f=-0.72) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -6.18! C(o=-6.2!,f=-8!) USER MOD Single : A 22 ASN : amide:sc= -0.783 X(o=-0.78,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.313 11.883 -2.242 1.00 0.00 N ATOM 120 CA GLY A 8 54.982 12.070 -0.871 1.00 0.00 C ATOM 121 C GLY A 8 53.540 11.719 -0.577 1.00 0.00 C ATOM 122 O GLY A 8 52.675 12.591 -0.493 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.637 11.455 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.165 13.108 -0.593 1.00 0.00 H new ATOM 126 N ALA A 9 53.292 10.423 -0.425 1.00 0.00 N ATOM 127 CA ALA A 9 51.955 9.929 -0.144 1.00 0.00 C ATOM 128 C ALA A 9 50.983 10.398 -1.217 1.00 0.00 C ATOM 129 O ALA A 9 49.936 10.960 -0.907 1.00 0.00 O ATOM 130 CB ALA A 9 51.497 10.416 1.223 1.00 0.00 C ATOM 0 H ALA A 9 54.004 9.696 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 9 51.977 8.839 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.494 10.041 1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.182 10.050 1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.486 11.506 1.236 1.00 0.00 H new ATOM 136 N ILE A 10 51.348 10.162 -2.481 1.00 0.00 N ATOM 137 CA ILE A 10 50.519 10.561 -3.630 1.00 0.00 C ATOM 138 C ILE A 10 49.806 11.894 -3.369 1.00 0.00 C ATOM 139 O ILE A 10 48.592 11.943 -3.175 1.00 0.00 O ATOM 140 CB ILE A 10 49.471 9.471 -3.991 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.755 8.979 -2.720 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.172 8.281 -4.665 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.615 8.013 -3.085 1.00 0.00 C ATOM 0 H ILE A 10 52.217 9.694 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 10 51.196 10.683 -4.475 1.00 0.00 H new ATOM 0 HB ILE A 10 48.739 9.903 -4.673 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.468 8.479 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.356 9.830 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.434 7.519 -4.917 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.669 8.619 -5.574 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.910 7.860 -3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.119 7.675 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.894 8.525 -3.722 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.023 7.153 -3.617 1.00 0.00 H new ATOM 155 N HIS A 11 50.582 12.976 -3.379 1.00 0.00 N ATOM 156 CA HIS A 11 50.042 14.312 -3.151 1.00 0.00 C ATOM 157 C HIS A 11 49.107 14.320 -1.943 1.00 0.00 C ATOM 158 O HIS A 11 48.225 15.171 -1.829 1.00 0.00 O ATOM 159 CB HIS A 11 49.298 14.789 -4.403 1.00 0.00 C ATOM 160 CG HIS A 11 49.032 16.270 -4.313 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.204 16.983 -3.138 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.614 17.183 -5.250 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.893 18.267 -3.394 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.526 18.443 -4.666 1.00 0.00 N ATOM 0 H HIS A 11 51.588 12.952 -3.543 1.00 0.00 H new ATOM 0 HA HIS A 11 50.868 14.992 -2.944 1.00 0.00 H new ATOM 0 HB2 HIS A 11 49.889 14.571 -5.292 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.357 14.248 -4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.388 16.958 -6.282 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.935 19.059 -2.660 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.242 19.314 -5.114 1.00 0.00 H new ATOM 172 N GLY A 12 49.313 13.364 -1.041 1.00 0.00 N ATOM 173 CA GLY A 12 48.498 13.261 0.160 1.00 0.00 C ATOM 174 C GLY A 12 47.023 13.499 -0.113 1.00 0.00 C ATOM 175 O GLY A 12 46.562 14.639 -0.124 1.00 0.00 O ATOM 0 H GLY A 12 50.038 12.651 -1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.627 12.272 0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.849 13.984 0.896 1.00 0.00 H new ATOM 179 N GLY A 13 46.282 12.415 -0.334 1.00 0.00 N ATOM 180 CA GLY A 13 44.856 12.516 -0.605 1.00 0.00 C ATOM 181 C GLY A 13 44.537 13.640 -1.573 1.00 0.00 C ATOM 182 O GLY A 13 44.046 14.696 -1.175 1.00 0.00 O ATOM 0 H GLY A 13 46.646 11.462 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 13 44.498 11.572 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 13 44.321 12.681 0.330 1.00 0.00 H new ATOM 186 N ARG A 14 44.825 13.412 -2.848 1.00 0.00 N ATOM 187 CA ARG A 14 44.571 14.417 -3.872 1.00 0.00 C ATOM 188 C ARG A 14 44.825 13.826 -5.257 1.00 0.00 C ATOM 189 O ARG A 14 43.924 13.771 -6.094 1.00 0.00 O ATOM 190 CB ARG A 14 45.478 15.636 -3.625 1.00 0.00 C ATOM 191 CG ARG A 14 45.442 16.607 -4.818 1.00 0.00 C ATOM 192 CD ARG A 14 43.993 16.920 -5.205 1.00 0.00 C ATOM 193 NE ARG A 14 43.960 18.154 -6.045 1.00 0.00 N ATOM 194 CZ ARG A 14 43.988 19.334 -5.485 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.973 19.741 -4.772 1.00 0.00 N ATOM 196 NH2 ARG A 14 45.030 20.105 -5.637 1.00 0.00 N ATOM 0 H ARG A 14 45.233 12.544 -3.197 1.00 0.00 H new ATOM 0 HA ARG A 14 43.530 14.736 -3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.157 16.154 -2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.502 15.302 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.964 17.529 -4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.966 16.170 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.562 16.082 -5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.388 17.060 -4.309 1.00 0.00 H new ATOM 0 HE ARG A 14 43.915 18.075 -7.061 1.00 0.00 H new ATOM 0 HH11 ARG A 14 42.159 19.138 -4.653 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.994 20.662 -4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.823 19.786 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.051 21.026 -5.199 1.00 0.00 H new ATOM 210 N PHE A 15 46.049 13.370 -5.486 1.00 0.00 N ATOM 211 CA PHE A 15 46.395 12.774 -6.770 1.00 0.00 C ATOM 212 C PHE A 15 45.647 11.461 -6.926 1.00 0.00 C ATOM 213 O PHE A 15 46.025 10.459 -6.319 1.00 0.00 O ATOM 214 CB PHE A 15 47.903 12.529 -6.848 1.00 0.00 C ATOM 215 CG PHE A 15 48.247 11.881 -8.173 1.00 0.00 C ATOM 216 CD1 PHE A 15 48.718 10.547 -8.217 1.00 0.00 C ATOM 217 CD2 PHE A 15 48.097 12.613 -9.371 1.00 0.00 C ATOM 218 CE1 PHE A 15 49.036 9.951 -9.457 1.00 0.00 C ATOM 219 CE2 PHE A 15 48.416 12.017 -10.609 1.00 0.00 C ATOM 220 CZ PHE A 15 48.886 10.686 -10.653 1.00 0.00 C ATOM 0 H PHE A 15 46.811 13.400 -4.809 1.00 0.00 H new ATOM 0 HA PHE A 15 46.112 13.454 -7.574 1.00 0.00 H new ATOM 0 HB2 PHE A 15 48.440 13.472 -6.743 1.00 0.00 H new ATOM 0 HB3 PHE A 15 48.220 11.888 -6.025 1.00 0.00 H new ATOM 0 HD1 PHE A 15 48.834 9.985 -7.302 1.00 0.00 H new ATOM 0 HD2 PHE A 15 47.737 13.631 -9.339 1.00 0.00 H new ATOM 0 HE1 PHE A 15 49.394 8.933 -9.490 1.00 0.00 H new ATOM 0 HE2 PHE A 15 48.301 12.579 -11.524 1.00 0.00 H new ATOM 0 HZ PHE A 15 49.131 10.231 -11.601 1.00 0.00 H new ATOM 230 N ILE A 16 44.563 11.484 -7.718 1.00 0.00 N ATOM 231 CA ILE A 16 43.724 10.294 -7.930 1.00 0.00 C ATOM 232 C ILE A 16 43.646 9.471 -6.644 1.00 0.00 C ATOM 233 O ILE A 16 44.193 8.371 -6.555 1.00 0.00 O ATOM 234 CB ILE A 16 44.246 9.404 -9.095 1.00 0.00 C ATOM 235 CG1 ILE A 16 45.770 9.217 -8.983 1.00 0.00 C ATOM 236 CG2 ILE A 16 43.920 10.066 -10.441 1.00 0.00 C ATOM 237 CD1 ILE A 16 46.272 8.241 -10.062 1.00 0.00 C ATOM 0 H ILE A 16 44.247 12.313 -8.222 1.00 0.00 H new ATOM 0 HA ILE A 16 42.729 10.645 -8.205 1.00 0.00 H new ATOM 0 HB ILE A 16 43.758 8.431 -9.034 1.00 0.00 H new ATOM 0 HG12 ILE A 16 46.270 10.179 -9.093 1.00 0.00 H new ATOM 0 HG13 ILE A 16 46.024 8.837 -7.993 1.00 0.00 H new ATOM 0 HG21 ILE A 16 44.288 9.439 -11.253 1.00 0.00 H new ATOM 0 HG22 ILE A 16 42.841 10.186 -10.535 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.400 11.043 -10.491 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.351 8.120 -9.969 1.00 0.00 H new ATOM 0 HD12 ILE A 16 45.786 7.274 -9.933 1.00 0.00 H new ATOM 0 HD13 ILE A 16 46.035 8.637 -11.049 1.00 0.00 H new ATOM 249 N HIS A 17 42.973 10.033 -5.641 1.00 0.00 N ATOM 250 CA HIS A 17 42.839 9.370 -4.343 1.00 0.00 C ATOM 251 C HIS A 17 41.572 9.828 -3.639 1.00 0.00 C ATOM 252 O HIS A 17 40.737 9.006 -3.261 1.00 0.00 O ATOM 253 CB HIS A 17 44.050 9.684 -3.464 1.00 0.00 C ATOM 254 CG HIS A 17 43.954 8.894 -2.187 1.00 0.00 C ATOM 255 ND1 HIS A 17 44.502 7.627 -2.060 1.00 0.00 N ATOM 256 CD2 HIS A 17 43.376 9.177 -0.974 1.00 0.00 C ATOM 257 CE1 HIS A 17 44.245 7.198 -0.811 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.562 8.103 -0.107 1.00 0.00 N ATOM 0 H HIS A 17 42.514 10.942 -5.701 1.00 0.00 H new ATOM 0 HA HIS A 17 42.783 8.295 -4.512 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.971 9.435 -3.991 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.087 10.751 -3.244 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.857 10.092 -0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 17 44.554 6.238 -0.425 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.244 8.025 0.859 1.00 0.00 H new ATOM 266 N GLY A 18 41.403 11.145 -3.491 1.00 0.00 N ATOM 267 CA GLY A 18 40.196 11.657 -2.861 1.00 0.00 C ATOM 268 C GLY A 18 39.004 11.087 -3.577 1.00 0.00 C ATOM 269 O GLY A 18 38.174 10.389 -2.999 1.00 0.00 O ATOM 0 H GLY A 18 42.071 11.855 -3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.173 11.380 -1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.179 12.746 -2.905 1.00 0.00 H new ATOM 273 N MET A 19 39.006 11.355 -4.872 1.00 0.00 N ATOM 274 CA MET A 19 38.005 10.865 -5.811 1.00 0.00 C ATOM 275 C MET A 19 38.020 11.735 -7.042 1.00 0.00 C ATOM 276 O MET A 19 37.164 12.597 -7.238 1.00 0.00 O ATOM 277 CB MET A 19 36.581 10.720 -5.187 1.00 0.00 C ATOM 278 CG MET A 19 36.284 9.250 -4.832 1.00 0.00 C ATOM 279 SD MET A 19 34.953 9.185 -3.607 1.00 0.00 S ATOM 280 CE MET A 19 34.915 7.387 -3.403 1.00 0.00 C ATOM 0 H MET A 19 39.721 11.934 -5.313 1.00 0.00 H new ATOM 0 HA MET A 19 38.272 9.847 -6.093 1.00 0.00 H new ATOM 0 HB2 MET A 19 36.507 11.337 -4.291 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.833 11.087 -5.889 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.996 8.699 -5.727 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.180 8.771 -4.437 1.00 0.00 H new ATOM 0 HE1 MET A 19 34.148 7.119 -2.676 1.00 0.00 H new ATOM 0 HE2 MET A 19 34.687 6.917 -4.360 1.00 0.00 H new ATOM 0 HE3 MET A 19 35.886 7.040 -3.050 1.00 0.00 H new ATOM 290 N ILE A 20 39.071 11.530 -7.847 1.00 0.00 N ATOM 291 CA ILE A 20 39.272 12.342 -9.033 1.00 0.00 C ATOM 292 C ILE A 20 39.458 13.755 -8.519 1.00 0.00 C ATOM 293 O ILE A 20 39.323 14.738 -9.243 1.00 0.00 O ATOM 294 CB ILE A 20 38.064 12.271 -10.007 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.579 10.813 -10.117 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.487 12.772 -11.401 1.00 0.00 C ATOM 297 CD1 ILE A 20 36.497 10.695 -11.199 1.00 0.00 C ATOM 0 H ILE A 20 39.782 10.815 -7.693 1.00 0.00 H new ATOM 0 HA ILE A 20 40.130 11.988 -9.605 1.00 0.00 H new ATOM 0 HB ILE A 20 37.259 12.899 -9.626 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.418 10.160 -10.358 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.182 10.481 -9.158 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.636 12.720 -12.080 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.830 13.804 -11.328 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.294 12.147 -11.783 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.162 9.660 -11.267 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.652 11.333 -10.940 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.907 11.008 -12.159 1.00 0.00 H new ATOM 309 N GLN A 21 39.703 13.793 -7.203 1.00 0.00 N ATOM 310 CA GLN A 21 39.848 15.029 -6.432 1.00 0.00 C ATOM 311 C GLN A 21 38.484 15.292 -5.849 1.00 0.00 C ATOM 312 O GLN A 21 38.026 16.429 -5.742 1.00 0.00 O ATOM 313 CB GLN A 21 40.301 16.227 -7.295 1.00 0.00 C ATOM 314 CG GLN A 21 40.763 17.384 -6.395 1.00 0.00 C ATOM 315 CD GLN A 21 41.536 18.409 -7.231 1.00 0.00 C ATOM 316 OE1 GLN A 21 42.211 18.054 -8.176 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.464 19.674 -6.919 1.00 0.00 N ATOM 0 H GLN A 21 39.807 12.951 -6.637 1.00 0.00 H new ATOM 0 HA GLN A 21 40.621 14.914 -5.672 1.00 0.00 H new ATOM 0 HB2 GLN A 21 41.114 15.923 -7.955 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.480 16.557 -7.932 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.902 17.859 -5.925 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.395 17.004 -5.592 1.00 0.00 H new ATOM 0 HE21 GLN A 21 40.897 19.972 -6.125 1.00 0.00 H new ATOM 0 HE22 GLN A 21 41.975 20.365 -7.469 1.00 0.00 H new ATOM 326 N ASN A 22 37.818 14.185 -5.521 1.00 0.00 N ATOM 327 CA ASN A 22 36.467 14.225 -4.997 1.00 0.00 C ATOM 328 C ASN A 22 35.652 15.245 -5.755 1.00 0.00 C ATOM 329 O ASN A 22 35.038 16.149 -5.188 1.00 0.00 O ATOM 330 CB ASN A 22 36.501 14.471 -3.500 1.00 0.00 C ATOM 331 CG ASN A 22 35.073 14.579 -2.961 1.00 0.00 C ATOM 332 OD1 ASN A 22 34.741 15.521 -2.268 1.00 0.00 O ATOM 333 ND2 ASN A 22 34.208 13.647 -3.252 1.00 0.00 N ATOM 0 H ASN A 22 38.203 13.245 -5.613 1.00 0.00 H new ATOM 0 HA ASN A 22 35.975 13.263 -5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.028 13.658 -3.000 1.00 0.00 H new ATOM 0 HB3 ASN A 22 37.051 15.387 -3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 22 33.253 13.709 -2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 22 34.486 12.857 -3.833 1.00 0.00 H new