USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 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= -0.989 K(o=-0.99,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.6) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.035 K(o=-0.035,f=-2.1!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.877! C(o=-1.6!,f=-0.88!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.220 11.949 -1.640 1.00 0.00 N ATOM 120 CA GLY A 8 54.833 12.042 -0.272 1.00 0.00 C ATOM 121 C GLY A 8 53.344 11.853 -0.090 1.00 0.00 C ATOM 122 O GLY A 8 52.621 12.788 0.247 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.367 11.289 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.126 13.015 0.122 1.00 0.00 H new ATOM 126 N ALA A 9 52.900 10.625 -0.340 1.00 0.00 N ATOM 127 CA ALA A 9 51.496 10.268 -0.235 1.00 0.00 C ATOM 128 C ALA A 9 50.749 10.857 -1.419 1.00 0.00 C ATOM 129 O ALA A 9 50.038 11.846 -1.278 1.00 0.00 O ATOM 130 CB ALA A 9 50.911 10.762 1.091 1.00 0.00 C ATOM 0 H ALA A 9 53.505 9.853 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 9 51.391 9.183 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.859 10.485 1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.453 10.307 1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.004 11.847 1.148 1.00 0.00 H new ATOM 136 N ILE A 10 50.953 10.245 -2.594 1.00 0.00 N ATOM 137 CA ILE A 10 50.334 10.699 -3.846 1.00 0.00 C ATOM 138 C ILE A 10 50.224 12.230 -3.872 1.00 0.00 C ATOM 139 O ILE A 10 51.236 12.921 -3.763 1.00 0.00 O ATOM 140 CB ILE A 10 48.941 10.042 -4.110 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.027 10.117 -2.852 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.129 8.580 -4.570 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.289 8.960 -1.855 1.00 0.00 C ATOM 0 H ILE A 10 51.549 9.425 -2.703 1.00 0.00 H new ATOM 0 HA ILE A 10 50.990 10.375 -4.654 1.00 0.00 H new ATOM 0 HB ILE A 10 48.443 10.600 -4.903 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.187 11.070 -2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.983 10.093 -3.164 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.154 8.128 -4.752 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.716 8.560 -5.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.650 8.019 -3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.625 9.062 -0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 10 48.102 8.006 -2.348 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.325 8.998 -1.518 1.00 0.00 H new ATOM 155 N HIS A 11 49.013 12.763 -4.009 1.00 0.00 N ATOM 156 CA HIS A 11 48.839 14.216 -4.035 1.00 0.00 C ATOM 157 C HIS A 11 48.868 14.773 -2.617 1.00 0.00 C ATOM 158 O HIS A 11 48.128 15.702 -2.291 1.00 0.00 O ATOM 159 CB HIS A 11 47.512 14.584 -4.701 1.00 0.00 C ATOM 160 CG HIS A 11 47.419 16.079 -4.840 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.244 16.771 -4.596 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.348 17.026 -5.198 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.492 18.076 -4.808 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.758 18.287 -5.176 1.00 0.00 N ATOM 0 H HIS A 11 48.152 12.225 -4.102 1.00 0.00 H new ATOM 0 HA HIS A 11 49.657 14.650 -4.610 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.441 14.112 -5.681 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.678 14.211 -4.106 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.377 16.824 -5.457 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.756 18.858 -4.694 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.199 19.181 -5.394 1.00 0.00 H new ATOM 172 N GLY A 12 49.717 14.192 -1.774 1.00 0.00 N ATOM 173 CA GLY A 12 49.819 14.635 -0.397 1.00 0.00 C ATOM 174 C GLY A 12 48.597 14.231 0.402 1.00 0.00 C ATOM 175 O GLY A 12 48.171 14.944 1.310 1.00 0.00 O ATOM 0 H GLY A 12 50.337 13.421 -2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.712 14.208 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.933 15.719 -0.369 1.00 0.00 H new ATOM 179 N GLY A 13 48.029 13.081 0.053 1.00 0.00 N ATOM 180 CA GLY A 13 46.849 12.590 0.737 1.00 0.00 C ATOM 181 C GLY A 13 45.620 13.396 0.374 1.00 0.00 C ATOM 182 O GLY A 13 44.848 13.796 1.245 1.00 0.00 O ATOM 0 H GLY A 13 48.368 12.478 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.688 11.543 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.008 12.633 1.815 1.00 0.00 H new ATOM 186 N ARG A 14 45.438 13.642 -0.926 1.00 0.00 N ATOM 187 CA ARG A 14 44.289 14.413 -1.411 1.00 0.00 C ATOM 188 C ARG A 14 43.767 13.834 -2.725 1.00 0.00 C ATOM 189 O ARG A 14 42.676 14.178 -3.168 1.00 0.00 O ATOM 190 CB ARG A 14 44.687 15.883 -1.614 1.00 0.00 C ATOM 191 CG ARG A 14 44.905 16.578 -0.255 1.00 0.00 C ATOM 192 CD ARG A 14 43.586 16.668 0.543 1.00 0.00 C ATOM 193 NE ARG A 14 43.616 17.885 1.403 1.00 0.00 N ATOM 194 CZ ARG A 14 43.449 19.066 0.871 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.245 19.499 0.608 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.484 19.812 0.604 1.00 0.00 N ATOM 0 H ARG A 14 46.069 13.320 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 14 43.497 14.354 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.599 15.940 -2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.909 16.402 -2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.646 16.027 0.324 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.305 17.579 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.737 16.711 -0.139 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.457 15.777 1.157 1.00 0.00 H new ATOM 0 HE ARG A 14 43.767 17.795 2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.436 18.915 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.114 20.421 0.193 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.424 19.473 0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 14 44.354 20.734 0.188 1.00 0.00 H new ATOM 210 N PHE A 15 44.533 12.936 -3.336 1.00 0.00 N ATOM 211 CA PHE A 15 44.089 12.316 -4.588 1.00 0.00 C ATOM 212 C PHE A 15 42.995 11.308 -4.267 1.00 0.00 C ATOM 213 O PHE A 15 42.000 11.182 -4.983 1.00 0.00 O ATOM 214 CB PHE A 15 45.261 11.609 -5.294 1.00 0.00 C ATOM 215 CG PHE A 15 44.933 11.397 -6.757 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.231 12.407 -7.698 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.331 10.193 -7.179 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.926 12.211 -9.063 1.00 0.00 C ATOM 219 CE2 PHE A 15 44.026 9.997 -8.545 1.00 0.00 C ATOM 220 CZ PHE A 15 44.323 11.006 -9.486 1.00 0.00 C ATOM 0 H PHE A 15 45.444 12.624 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 15 43.708 13.087 -5.258 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.167 12.207 -5.199 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.460 10.650 -4.815 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.692 13.329 -7.374 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.103 9.421 -6.459 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.154 12.983 -9.783 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.566 9.075 -8.869 1.00 0.00 H new ATOM 0 HZ PHE A 15 44.089 10.857 -10.530 1.00 0.00 H new ATOM 230 N ILE A 16 43.198 10.611 -3.159 1.00 0.00 N ATOM 231 CA ILE A 16 42.256 9.617 -2.678 1.00 0.00 C ATOM 232 C ILE A 16 42.563 9.343 -1.209 1.00 0.00 C ATOM 233 O ILE A 16 43.222 8.369 -0.854 1.00 0.00 O ATOM 234 CB ILE A 16 42.332 8.313 -3.512 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.366 7.268 -2.931 1.00 0.00 C ATOM 236 CG2 ILE A 16 43.774 7.755 -3.539 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.306 6.055 -3.862 1.00 0.00 C ATOM 0 H ILE A 16 44.023 10.720 -2.569 1.00 0.00 H new ATOM 0 HA ILE A 16 41.240 9.997 -2.784 1.00 0.00 H new ATOM 0 HB ILE A 16 42.041 8.540 -4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.698 6.962 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.372 7.701 -2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.799 6.840 -4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 16 44.441 8.493 -3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.099 7.538 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.621 5.314 -3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.954 6.368 -4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.300 5.618 -3.955 1.00 0.00 H new ATOM 249 N HIS A 17 42.097 10.249 -0.358 1.00 0.00 N ATOM 250 CA HIS A 17 42.334 10.141 1.077 1.00 0.00 C ATOM 251 C HIS A 17 41.368 11.046 1.818 1.00 0.00 C ATOM 252 O HIS A 17 40.631 10.593 2.694 1.00 0.00 O ATOM 253 CB HIS A 17 43.775 10.537 1.408 1.00 0.00 C ATOM 254 CG HIS A 17 44.077 10.194 2.842 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.322 9.276 3.556 1.00 0.00 N ATOM 256 CD2 HIS A 17 45.047 10.637 3.706 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.846 9.196 4.793 1.00 0.00 C ATOM 258 NE2 HIS A 17 44.900 10.006 4.938 1.00 0.00 N ATOM 0 H HIS A 17 41.553 11.066 -0.636 1.00 0.00 H new ATOM 0 HA HIS A 17 42.176 9.108 1.387 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.467 10.017 0.746 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.917 11.605 1.242 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.808 11.364 3.466 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.462 8.556 5.573 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.473 10.134 5.772 1.00 0.00 H new ATOM 266 N GLY A 18 41.334 12.322 1.434 1.00 0.00 N ATOM 267 CA GLY A 18 40.401 13.241 2.052 1.00 0.00 C ATOM 268 C GLY A 18 39.012 12.730 1.791 1.00 0.00 C ATOM 269 O GLY A 18 38.292 12.317 2.699 1.00 0.00 O ATOM 0 H GLY A 18 41.931 12.729 0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.587 13.311 3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.523 14.243 1.641 1.00 0.00 H new ATOM 273 N MET A 19 38.694 12.692 0.507 1.00 0.00 N ATOM 274 CA MET A 19 37.432 12.156 0.017 1.00 0.00 C ATOM 275 C MET A 19 37.261 12.514 -1.441 1.00 0.00 C ATOM 276 O MET A 19 36.602 13.493 -1.791 1.00 0.00 O ATOM 277 CB MET A 19 36.204 12.580 0.886 1.00 0.00 C ATOM 278 CG MET A 19 35.644 11.375 1.659 1.00 0.00 C ATOM 279 SD MET A 19 34.379 11.940 2.823 1.00 0.00 S ATOM 280 CE MET A 19 33.965 10.319 3.512 1.00 0.00 C ATOM 0 H MET A 19 39.309 13.035 -0.231 1.00 0.00 H new ATOM 0 HA MET A 19 37.472 11.070 0.107 1.00 0.00 H new ATOM 0 HB2 MET A 19 36.500 13.362 1.586 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.428 13.001 0.247 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.217 10.651 0.965 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.447 10.868 2.195 1.00 0.00 H new ATOM 0 HE1 MET A 19 33.187 10.433 4.267 1.00 0.00 H new ATOM 0 HE2 MET A 19 33.605 9.667 2.716 1.00 0.00 H new ATOM 0 HE3 MET A 19 34.852 9.880 3.968 1.00 0.00 H new ATOM 290 N ILE A 20 37.924 11.722 -2.295 1.00 0.00 N ATOM 291 CA ILE A 20 37.901 11.989 -3.722 1.00 0.00 C ATOM 292 C ILE A 20 38.507 13.364 -3.893 1.00 0.00 C ATOM 293 O ILE A 20 38.326 14.039 -4.904 1.00 0.00 O ATOM 294 CB ILE A 20 36.460 11.949 -4.299 1.00 0.00 C ATOM 295 CG1 ILE A 20 35.699 10.759 -3.685 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.511 11.788 -5.829 1.00 0.00 C ATOM 297 CD1 ILE A 20 34.330 10.602 -4.356 1.00 0.00 C ATOM 0 H ILE A 20 38.472 10.907 -2.020 1.00 0.00 H new ATOM 0 HA ILE A 20 38.459 11.226 -4.265 1.00 0.00 H new ATOM 0 HB ILE A 20 35.949 12.880 -4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.279 9.845 -3.808 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.571 10.914 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.496 11.761 -6.226 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.049 12.629 -6.266 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.024 10.860 -6.080 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.802 9.757 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 20 33.747 11.511 -4.210 1.00 0.00 H new ATOM 0 HD13 ILE A 20 34.466 10.426 -5.423 1.00 0.00 H new ATOM 309 N GLN A 21 39.182 13.765 -2.809 1.00 0.00 N ATOM 310 CA GLN A 21 39.810 15.082 -2.680 1.00 0.00 C ATOM 311 C GLN A 21 38.830 15.924 -1.903 1.00 0.00 C ATOM 312 O GLN A 21 38.690 17.128 -2.120 1.00 0.00 O ATOM 313 CB GLN A 21 40.115 15.736 -4.048 1.00 0.00 C ATOM 314 CG GLN A 21 41.146 16.859 -3.875 1.00 0.00 C ATOM 315 CD GLN A 21 41.186 17.723 -5.140 1.00 0.00 C ATOM 316 OE1 GLN A 21 40.354 17.581 -6.013 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.126 18.618 -5.274 1.00 0.00 N ATOM 0 H GLN A 21 39.308 13.175 -1.987 1.00 0.00 H new ATOM 0 HA GLN A 21 40.774 14.992 -2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.495 14.986 -4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.198 16.136 -4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.888 17.473 -3.012 1.00 0.00 H new ATOM 0 HG3 GLN A 21 42.131 16.435 -3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 21 42.825 18.737 -4.541 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.162 19.198 -6.112 1.00 0.00 H new ATOM 326 N ASN A 22 38.117 15.237 -1.012 1.00 0.00 N ATOM 327 CA ASN A 22 37.090 15.859 -0.201 1.00 0.00 C ATOM 328 C ASN A 22 36.251 16.779 -1.062 1.00 0.00 C ATOM 329 O ASN A 22 35.991 17.934 -0.725 1.00 0.00 O ATOM 330 CB ASN A 22 37.723 16.569 0.981 1.00 0.00 C ATOM 331 CG ASN A 22 36.645 17.309 1.777 1.00 0.00 C ATOM 332 OD1 ASN A 22 35.474 16.755 1.934 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 36.870 18.401 2.258 1.00 0.00 N flip ATOM 0 H ASN A 22 38.239 14.239 -0.838 1.00 0.00 H new ATOM 0 HA ASN A 22 36.421 15.102 0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.231 15.848 1.621 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.479 17.273 0.632 1.00 0.00 H new ATOM 0 HD21 ASN A 22 37.785 18.834 2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 22 36.144 18.886 2.785 1.00 0.00 H new