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= -1.84! C(o=-1.8!,f=-3.8!) USER MOD Single : A 17 HIS : no HD1:sc= -0.369 K(o=-0.37,f=-2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0486 X(o=-0.049,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.09 K(o=-2.1,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.788 11.806 -2.719 1.00 0.00 N ATOM 120 CA GLY A 8 54.208 12.270 -1.503 1.00 0.00 C ATOM 121 C GLY A 8 52.724 11.991 -1.429 1.00 0.00 C ATOM 122 O GLY A 8 51.895 12.892 -1.555 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.707 11.792 -0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.378 13.342 -1.408 1.00 0.00 H new ATOM 126 N ALA A 9 52.398 10.721 -1.217 1.00 0.00 N ATOM 127 CA ALA A 9 51.014 10.292 -1.116 1.00 0.00 C ATOM 128 C ALA A 9 50.217 10.748 -2.335 1.00 0.00 C ATOM 129 O ALA A 9 49.032 11.055 -2.229 1.00 0.00 O ATOM 130 CB ALA A 9 50.394 10.852 0.154 1.00 0.00 C ATOM 0 H ALA A 9 53.080 9.969 -1.112 1.00 0.00 H new ATOM 0 HA ALA A 9 50.988 9.203 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.356 10.528 0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.948 10.489 1.020 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.433 11.941 0.128 1.00 0.00 H new ATOM 136 N ILE A 10 50.884 10.783 -3.486 1.00 0.00 N ATOM 137 CA ILE A 10 50.254 11.200 -4.743 1.00 0.00 C ATOM 138 C ILE A 10 50.069 12.723 -4.760 1.00 0.00 C ATOM 139 O ILE A 10 50.242 13.365 -5.797 1.00 0.00 O ATOM 140 CB ILE A 10 48.886 10.441 -4.980 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.878 9.796 -6.385 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.661 11.375 -4.863 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.588 8.986 -6.599 1.00 0.00 C ATOM 0 H ILE A 10 51.867 10.526 -3.577 1.00 0.00 H new ATOM 0 HA ILE A 10 50.913 10.929 -5.568 1.00 0.00 H new ATOM 0 HB ILE A 10 48.810 9.681 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.959 10.571 -7.148 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.746 9.146 -6.498 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.749 10.803 -5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.632 11.814 -3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.736 12.169 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.600 8.539 -7.593 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.524 8.199 -5.848 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.725 9.645 -6.508 1.00 0.00 H new ATOM 155 N HIS A 11 49.722 13.288 -3.610 1.00 0.00 N ATOM 156 CA HIS A 11 49.520 14.729 -3.506 1.00 0.00 C ATOM 157 C HIS A 11 49.459 15.154 -2.043 1.00 0.00 C ATOM 158 O HIS A 11 49.518 16.343 -1.728 1.00 0.00 O ATOM 159 CB HIS A 11 48.222 15.126 -4.212 1.00 0.00 C ATOM 160 CG HIS A 11 48.055 16.620 -4.151 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.563 17.265 -3.027 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.311 17.609 -5.069 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.538 18.582 -3.293 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.983 18.847 -4.524 1.00 0.00 N ATOM 0 H HIS A 11 49.575 12.775 -2.741 1.00 0.00 H new ATOM 0 HA HIS A 11 50.360 15.233 -3.984 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.244 14.794 -5.250 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.372 14.635 -3.738 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.706 17.450 -6.062 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.199 19.334 -2.596 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.065 19.761 -4.969 1.00 0.00 H new ATOM 172 N GLY A 12 49.339 14.171 -1.149 1.00 0.00 N ATOM 173 CA GLY A 12 49.269 14.438 0.283 1.00 0.00 C ATOM 174 C GLY A 12 48.288 13.513 0.978 1.00 0.00 C ATOM 175 O GLY A 12 47.849 13.785 2.095 1.00 0.00 O ATOM 0 H GLY A 12 49.288 13.182 -1.395 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.258 14.318 0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.971 15.474 0.446 1.00 0.00 H new ATOM 179 N GLY A 13 47.941 12.418 0.310 1.00 0.00 N ATOM 180 CA GLY A 13 47.005 11.462 0.873 1.00 0.00 C ATOM 181 C GLY A 13 45.590 11.999 0.879 1.00 0.00 C ATOM 182 O GLY A 13 45.049 12.341 1.931 1.00 0.00 O ATOM 0 H GLY A 13 48.293 12.175 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.040 10.537 0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.305 11.216 1.892 1.00 0.00 H new ATOM 186 N ARG A 14 44.988 12.077 -0.304 1.00 0.00 N ATOM 187 CA ARG A 14 43.626 12.582 -0.425 1.00 0.00 C ATOM 188 C ARG A 14 43.062 12.243 -1.804 1.00 0.00 C ATOM 189 O ARG A 14 42.026 11.590 -1.919 1.00 0.00 O ATOM 190 CB ARG A 14 43.623 14.111 -0.196 1.00 0.00 C ATOM 191 CG ARG A 14 42.266 14.596 0.353 1.00 0.00 C ATOM 192 CD ARG A 14 41.162 14.443 -0.702 1.00 0.00 C ATOM 193 NE ARG A 14 41.613 15.019 -2.001 1.00 0.00 N ATOM 194 CZ ARG A 14 40.810 15.014 -3.030 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.280 13.893 -3.438 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.536 16.129 -3.649 1.00 0.00 N ATOM 0 H ARG A 14 45.419 11.799 -1.186 1.00 0.00 H new ATOM 0 HA ARG A 14 42.994 12.110 0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.416 14.377 0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.841 14.621 -1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.005 14.025 1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.344 15.640 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 14 40.913 13.389 -0.829 1.00 0.00 H new ATOM 0 HD3 ARG A 14 40.255 14.947 -0.367 1.00 0.00 H new ATOM 0 HE ARG A 14 42.548 15.417 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.493 13.022 -2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.652 13.888 -4.242 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.949 17.005 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.908 16.125 -4.453 1.00 0.00 H new ATOM 210 N PHE A 15 43.759 12.679 -2.843 1.00 0.00 N ATOM 211 CA PHE A 15 43.325 12.406 -4.206 1.00 0.00 C ATOM 212 C PHE A 15 43.338 10.904 -4.452 1.00 0.00 C ATOM 213 O PHE A 15 44.381 10.338 -4.777 1.00 0.00 O ATOM 214 CB PHE A 15 44.255 13.102 -5.202 1.00 0.00 C ATOM 215 CG PHE A 15 43.733 12.904 -6.610 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.571 13.587 -7.029 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.404 12.040 -7.505 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.080 13.407 -8.341 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.913 11.860 -8.816 1.00 0.00 C ATOM 220 CZ PHE A 15 42.750 12.543 -9.234 1.00 0.00 C ATOM 0 H PHE A 15 44.621 13.219 -2.770 1.00 0.00 H new ATOM 0 HA PHE A 15 42.313 12.787 -4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.318 14.166 -4.973 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.263 12.697 -5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.057 14.247 -6.346 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.293 11.517 -7.185 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.191 13.931 -8.661 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.427 11.200 -9.499 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.373 12.404 -10.237 1.00 0.00 H new ATOM 230 N ILE A 16 42.175 10.264 -4.271 1.00 0.00 N ATOM 231 CA ILE A 16 42.043 8.810 -4.449 1.00 0.00 C ATOM 232 C ILE A 16 43.311 8.095 -3.978 1.00 0.00 C ATOM 233 O ILE A 16 43.942 7.352 -4.729 1.00 0.00 O ATOM 234 CB ILE A 16 41.750 8.426 -5.922 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.764 9.100 -6.864 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.332 8.878 -6.297 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.588 8.582 -8.300 1.00 0.00 C ATOM 0 H ILE A 16 41.309 10.731 -4.001 1.00 0.00 H new ATOM 0 HA ILE A 16 41.195 8.492 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 16 41.834 7.344 -6.026 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.628 10.181 -6.841 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.779 8.899 -6.520 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.126 8.608 -7.333 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.609 8.389 -5.644 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.252 9.959 -6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.312 9.068 -8.954 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.748 7.504 -8.320 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.579 8.806 -8.646 1.00 0.00 H new ATOM 249 N HIS A 17 43.676 8.347 -2.719 1.00 0.00 N ATOM 250 CA HIS A 17 44.875 7.753 -2.125 1.00 0.00 C ATOM 251 C HIS A 17 44.627 7.411 -0.661 1.00 0.00 C ATOM 252 O HIS A 17 45.216 6.469 -0.132 1.00 0.00 O ATOM 253 CB HIS A 17 46.045 8.733 -2.229 1.00 0.00 C ATOM 254 CG HIS A 17 47.295 8.078 -1.712 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.702 8.200 -0.393 1.00 0.00 N ATOM 256 CD2 HIS A 17 48.238 7.291 -2.325 1.00 0.00 C ATOM 257 CE1 HIS A 17 48.845 7.503 -0.256 1.00 0.00 C ATOM 258 NE2 HIS A 17 49.216 6.929 -1.403 1.00 0.00 N ATOM 0 H HIS A 17 43.157 8.960 -2.090 1.00 0.00 H new ATOM 0 HA HIS A 17 45.116 6.839 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 17 46.185 9.040 -3.265 1.00 0.00 H new ATOM 0 HB3 HIS A 17 45.830 9.635 -1.655 1.00 0.00 H new ATOM 0 HD2 HIS A 17 48.223 6.997 -3.364 1.00 0.00 H new ATOM 0 HE1 HIS A 17 49.395 7.418 0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 17 50.039 6.350 -1.568 1.00 0.00 H new ATOM 266 N GLY A 18 43.734 8.160 -0.010 1.00 0.00 N ATOM 267 CA GLY A 18 43.412 7.889 1.379 1.00 0.00 C ATOM 268 C GLY A 18 43.053 6.442 1.545 1.00 0.00 C ATOM 269 O GLY A 18 43.596 5.726 2.385 1.00 0.00 O ATOM 0 H GLY A 18 43.231 8.946 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.262 8.137 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.581 8.518 1.699 1.00 0.00 H new ATOM 273 N MET A 19 42.127 6.042 0.698 1.00 0.00 N ATOM 274 CA MET A 19 41.617 4.683 0.656 1.00 0.00 C ATOM 275 C MET A 19 40.621 4.603 -0.434 1.00 0.00 C ATOM 276 O MET A 19 39.766 3.720 -0.449 1.00 0.00 O ATOM 277 CB MET A 19 40.969 4.292 2.005 1.00 0.00 C ATOM 278 CG MET A 19 40.707 2.775 2.073 1.00 0.00 C ATOM 279 SD MET A 19 40.586 2.267 3.808 1.00 0.00 S ATOM 280 CE MET A 19 42.351 1.976 4.090 1.00 0.00 C ATOM 0 H MET A 19 41.700 6.660 0.008 1.00 0.00 H new ATOM 0 HA MET A 19 42.437 3.988 0.475 1.00 0.00 H new ATOM 0 HB2 MET A 19 41.622 4.589 2.826 1.00 0.00 H new ATOM 0 HB3 MET A 19 40.031 4.833 2.132 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.786 2.529 1.545 1.00 0.00 H new ATOM 0 HG3 MET A 19 41.513 2.232 1.578 1.00 0.00 H new ATOM 0 HE1 MET A 19 42.506 1.649 5.118 1.00 0.00 H new ATOM 0 HE2 MET A 19 42.707 1.205 3.406 1.00 0.00 H new ATOM 0 HE3 MET A 19 42.904 2.899 3.916 1.00 0.00 H new ATOM 290 N ILE A 20 40.648 5.630 -1.282 1.00 0.00 N ATOM 291 CA ILE A 20 39.639 5.758 -2.302 1.00 0.00 C ATOM 292 C ILE A 20 38.328 5.887 -1.530 1.00 0.00 C ATOM 293 O ILE A 20 37.259 6.109 -2.099 1.00 0.00 O ATOM 294 CB ILE A 20 39.607 4.546 -3.281 1.00 0.00 C ATOM 295 CG1 ILE A 20 40.779 4.665 -4.269 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.285 4.531 -4.065 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.102 4.807 -3.508 1.00 0.00 C ATOM 0 H ILE A 20 41.351 6.369 -1.275 1.00 0.00 H new ATOM 0 HA ILE A 20 39.835 6.616 -2.945 1.00 0.00 H new ATOM 0 HB ILE A 20 39.691 3.623 -2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 20 40.813 3.785 -4.911 1.00 0.00 H new ATOM 0 HG13 ILE A 20 40.630 5.528 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.275 3.680 -4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.450 4.449 -3.369 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.191 5.454 -4.637 1.00 0.00 H new ATOM 0 HD11 ILE A 20 42.924 4.890 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.069 5.701 -2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.255 3.931 -2.878 1.00 0.00 H new ATOM 309 N GLN A 21 38.456 5.735 -0.186 1.00 0.00 N ATOM 310 CA GLN A 21 37.303 5.821 0.713 1.00 0.00 C ATOM 311 C GLN A 21 37.643 6.556 2.016 1.00 0.00 C ATOM 312 O GLN A 21 36.776 6.688 2.881 1.00 0.00 O ATOM 313 CB GLN A 21 36.808 4.411 1.050 1.00 0.00 C ATOM 314 CG GLN A 21 36.208 3.761 -0.198 1.00 0.00 C ATOM 315 CD GLN A 21 35.718 2.353 0.147 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.100 1.391 -0.489 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.882 2.190 1.136 1.00 0.00 N ATOM 0 H GLN A 21 39.343 5.554 0.284 1.00 0.00 H new ATOM 0 HA GLN A 21 36.527 6.387 0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.633 3.806 1.425 1.00 0.00 H new ATOM 0 HB3 GLN A 21 36.061 4.458 1.842 1.00 0.00 H new ATOM 0 HG2 GLN A 21 35.381 4.364 -0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.954 3.714 -0.991 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.561 2.997 1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.550 1.255 1.374 1.00 0.00 H new ATOM 326 N ASN A 22 38.891 7.040 2.170 1.00 0.00 N ATOM 327 CA ASN A 22 39.286 7.758 3.393 1.00 0.00 C ATOM 328 C ASN A 22 39.734 9.170 3.049 1.00 0.00 C ATOM 329 O ASN A 22 39.598 10.089 3.857 1.00 0.00 O ATOM 330 CB ASN A 22 40.425 7.018 4.094 1.00 0.00 C ATOM 331 CG ASN A 22 39.909 5.686 4.642 1.00 0.00 C ATOM 332 OD1 ASN A 22 38.900 5.181 4.192 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.563 5.093 5.603 1.00 0.00 N ATOM 0 H ASN A 22 39.631 6.948 1.474 1.00 0.00 H new ATOM 0 HA ASN A 22 38.426 7.806 4.060 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.243 6.843 3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.823 7.627 4.905 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.227 4.205 5.976 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.410 5.517 5.981 1.00 0.00 H new