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= -0.757 F(o=-1.5,f=-0.76) USER MOD Single : A 17 HIS : no HD1:sc= -2.82! C(o=-2.8!,f=-3.3!) USER MOD Single : A 19 MET CE :methyl 155:sc= -0.165 (180deg=-1.17) USER MOD Single : A 21 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.18) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.381 11.763 -2.040 1.00 0.00 N ATOM 120 CA GLY A 8 55.048 11.876 -0.660 1.00 0.00 C ATOM 121 C GLY A 8 53.570 11.663 -0.415 1.00 0.00 C ATOM 122 O GLY A 8 52.840 12.593 -0.078 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.619 11.145 -0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.337 12.862 -0.297 1.00 0.00 H new ATOM 126 N ALA A 9 53.144 10.418 -0.613 1.00 0.00 N ATOM 127 CA ALA A 9 51.751 10.035 -0.443 1.00 0.00 C ATOM 128 C ALA A 9 50.937 10.564 -1.617 1.00 0.00 C ATOM 129 O ALA A 9 50.166 11.507 -1.471 1.00 0.00 O ATOM 130 CB ALA A 9 51.206 10.562 0.886 1.00 0.00 C ATOM 0 H ALA A 9 53.755 9.651 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 9 51.675 8.948 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.163 10.265 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.789 10.147 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.277 11.650 0.903 1.00 0.00 H new ATOM 136 N ILE A 10 51.135 9.949 -2.790 1.00 0.00 N ATOM 137 CA ILE A 10 50.441 10.359 -4.017 1.00 0.00 C ATOM 138 C ILE A 10 50.311 11.885 -4.078 1.00 0.00 C ATOM 139 O ILE A 10 51.319 12.592 -4.072 1.00 0.00 O ATOM 140 CB ILE A 10 49.040 9.685 -4.156 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.280 9.729 -2.818 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.210 8.218 -4.582 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.875 9.115 -2.980 1.00 0.00 C ATOM 0 H ILE A 10 51.773 9.163 -2.915 1.00 0.00 H new ATOM 0 HA ILE A 10 51.047 10.021 -4.858 1.00 0.00 H new ATOM 0 HB ILE A 10 48.471 10.231 -4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.838 9.183 -2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.196 10.760 -2.473 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.230 7.751 -4.678 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.728 8.175 -5.540 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.793 7.686 -3.830 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.349 9.153 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.315 9.679 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.966 8.078 -3.303 1.00 0.00 H new ATOM 155 N HIS A 11 49.084 12.398 -4.126 1.00 0.00 N ATOM 156 CA HIS A 11 48.877 13.845 -4.175 1.00 0.00 C ATOM 157 C HIS A 11 48.916 14.416 -2.765 1.00 0.00 C ATOM 158 O HIS A 11 48.154 15.320 -2.427 1.00 0.00 O ATOM 159 CB HIS A 11 47.525 14.158 -4.820 1.00 0.00 C ATOM 160 CG HIS A 11 47.406 15.640 -5.055 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.284 16.678 -4.852 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 46.254 16.214 -5.568 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 47.687 17.875 -5.236 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 46.466 17.539 -5.658 1.00 0.00 N flip ATOM 0 H HIS A 11 48.228 11.843 -4.132 1.00 0.00 H new ATOM 0 HA HIS A 11 49.669 14.298 -4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.429 13.621 -5.764 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.716 13.816 -4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.350 15.692 -5.845 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.119 18.864 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.777 18.206 -6.006 1.00 0.00 H new ATOM 172 N GLY A 12 49.801 13.865 -1.939 1.00 0.00 N ATOM 173 CA GLY A 12 49.919 14.310 -0.565 1.00 0.00 C ATOM 174 C GLY A 12 48.663 13.988 0.217 1.00 0.00 C ATOM 175 O GLY A 12 48.178 14.805 0.999 1.00 0.00 O ATOM 0 H GLY A 12 50.441 13.115 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.778 13.830 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.102 15.384 -0.541 1.00 0.00 H new ATOM 179 N GLY A 13 48.124 12.792 -0.012 1.00 0.00 N ATOM 180 CA GLY A 13 46.911 12.378 0.662 1.00 0.00 C ATOM 181 C GLY A 13 45.782 13.343 0.387 1.00 0.00 C ATOM 182 O GLY A 13 45.159 13.866 1.311 1.00 0.00 O ATOM 0 H GLY A 13 48.510 12.102 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.629 11.379 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.090 12.318 1.736 1.00 0.00 H new ATOM 186 N ARG A 14 45.519 13.583 -0.896 1.00 0.00 N ATOM 187 CA ARG A 14 44.452 14.502 -1.297 1.00 0.00 C ATOM 188 C ARG A 14 43.829 14.039 -2.609 1.00 0.00 C ATOM 189 O ARG A 14 42.720 14.445 -2.957 1.00 0.00 O ATOM 190 CB ARG A 14 45.021 15.922 -1.450 1.00 0.00 C ATOM 191 CG ARG A 14 43.948 16.898 -1.971 1.00 0.00 C ATOM 192 CD ARG A 14 42.715 16.879 -1.057 1.00 0.00 C ATOM 193 NE ARG A 14 43.149 16.774 0.364 1.00 0.00 N ATOM 194 CZ ARG A 14 43.721 17.793 0.946 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.284 19.001 0.722 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.728 17.602 1.754 1.00 0.00 N ATOM 0 H ARG A 14 46.026 13.158 -1.672 1.00 0.00 H new ATOM 0 HA ARG A 14 43.679 14.511 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.398 16.271 -0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.867 15.906 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.358 17.907 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.660 16.623 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.128 17.786 -1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.072 16.038 -1.315 1.00 0.00 H new ATOM 0 HE ARG A 14 43.000 15.908 0.881 1.00 0.00 H new ATOM 0 HH11 ARG A 14 42.495 19.149 0.092 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.731 19.797 1.177 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.068 16.657 1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.175 18.398 2.209 1.00 0.00 H new ATOM 210 N PHE A 15 44.541 13.175 -3.332 1.00 0.00 N ATOM 211 CA PHE A 15 44.033 12.656 -4.606 1.00 0.00 C ATOM 212 C PHE A 15 42.555 12.285 -4.477 1.00 0.00 C ATOM 213 O PHE A 15 41.826 12.224 -5.468 1.00 0.00 O ATOM 214 CB PHE A 15 44.840 11.420 -5.025 1.00 0.00 C ATOM 215 CG PHE A 15 44.599 11.118 -6.491 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.090 12.002 -7.477 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.888 9.957 -6.876 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.872 11.727 -8.846 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.671 9.684 -8.245 1.00 0.00 C ATOM 220 CZ PHE A 15 44.162 10.569 -9.229 1.00 0.00 C ATOM 0 H PHE A 15 45.460 12.822 -3.064 1.00 0.00 H new ATOM 0 HA PHE A 15 44.138 13.431 -5.365 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.902 11.592 -4.850 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.551 10.563 -4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.633 12.889 -7.185 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.511 9.280 -6.124 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.249 12.403 -9.599 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.129 8.797 -8.539 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.994 10.360 -10.275 1.00 0.00 H new ATOM 230 N ILE A 16 42.125 12.054 -3.236 1.00 0.00 N ATOM 231 CA ILE A 16 40.736 11.705 -2.944 1.00 0.00 C ATOM 232 C ILE A 16 40.319 12.338 -1.616 1.00 0.00 C ATOM 233 O ILE A 16 39.576 13.318 -1.601 1.00 0.00 O ATOM 234 CB ILE A 16 40.552 10.174 -2.860 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.278 9.515 -4.041 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.059 9.833 -2.918 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.030 8.000 -4.041 1.00 0.00 C ATOM 0 H ILE A 16 42.724 12.103 -2.412 1.00 0.00 H new ATOM 0 HA ILE A 16 40.111 12.084 -3.753 1.00 0.00 H new ATOM 0 HB ILE A 16 40.968 9.805 -1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.929 9.947 -4.979 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.348 9.715 -3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.930 8.752 -2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.545 10.306 -2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.639 10.198 -3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.551 7.546 -4.884 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.402 7.570 -3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.961 7.806 -4.128 1.00 0.00 H new ATOM 249 N HIS A 17 40.819 11.787 -0.507 1.00 0.00 N ATOM 250 CA HIS A 17 40.509 12.314 0.817 1.00 0.00 C ATOM 251 C HIS A 17 41.460 11.676 1.819 1.00 0.00 C ATOM 252 O HIS A 17 41.037 10.918 2.689 1.00 0.00 O ATOM 253 CB HIS A 17 39.051 11.990 1.203 1.00 0.00 C ATOM 254 CG HIS A 17 38.107 12.956 0.536 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.251 14.330 0.654 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.004 12.762 -0.256 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.259 14.903 -0.051 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.470 13.993 -0.626 1.00 0.00 N ATOM 0 H HIS A 17 41.439 10.977 -0.503 1.00 0.00 H new ATOM 0 HA HIS A 17 40.627 13.398 0.816 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.807 10.970 0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.933 12.045 2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.610 11.800 -0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.118 15.970 -0.141 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.652 14.163 -1.211 1.00 0.00 H new ATOM 266 N GLY A 18 42.751 11.956 1.665 1.00 0.00 N ATOM 267 CA GLY A 18 43.738 11.367 2.540 1.00 0.00 C ATOM 268 C GLY A 18 43.712 9.880 2.409 1.00 0.00 C ATOM 269 O GLY A 18 43.557 9.156 3.369 1.00 0.00 O ATOM 0 H GLY A 18 43.126 12.579 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.729 11.745 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.538 11.653 3.573 1.00 0.00 H new ATOM 273 N MET A 19 43.849 9.417 1.201 1.00 0.00 N ATOM 274 CA MET A 19 43.839 7.994 0.949 1.00 0.00 C ATOM 275 C MET A 19 42.772 7.269 1.688 1.00 0.00 C ATOM 276 O MET A 19 42.866 6.052 1.862 1.00 0.00 O ATOM 277 CB MET A 19 45.208 7.388 1.271 1.00 0.00 C ATOM 278 CG MET A 19 46.256 7.956 0.313 1.00 0.00 C ATOM 279 SD MET A 19 47.907 7.418 0.830 1.00 0.00 S ATOM 280 CE MET A 19 47.658 5.638 0.608 1.00 0.00 C ATOM 0 H MET A 19 43.969 9.998 0.371 1.00 0.00 H new ATOM 0 HA MET A 19 43.619 7.872 -0.112 1.00 0.00 H new ATOM 0 HB2 MET A 19 45.483 7.612 2.302 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.167 6.303 1.180 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.054 7.619 -0.704 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.203 9.045 0.304 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.620 5.155 0.436 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.197 5.221 1.503 1.00 0.00 H new ATOM 0 HE3 MET A 19 47.007 5.466 -0.249 1.00 0.00 H new ATOM 290 N ILE A 20 41.798 8.010 2.201 1.00 0.00 N ATOM 291 CA ILE A 20 40.778 7.396 3.032 1.00 0.00 C ATOM 292 C ILE A 20 41.527 6.745 4.206 1.00 0.00 C ATOM 293 O ILE A 20 40.928 6.274 5.171 1.00 0.00 O ATOM 294 CB ILE A 20 39.933 6.339 2.260 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.890 7.059 1.393 1.00 0.00 C ATOM 296 CG2 ILE A 20 39.205 5.410 3.245 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.587 8.006 0.413 1.00 0.00 C ATOM 0 H ILE A 20 41.695 9.015 2.059 1.00 0.00 H new ATOM 0 HA ILE A 20 40.063 8.146 3.368 1.00 0.00 H new ATOM 0 HB ILE A 20 40.600 5.745 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.294 6.329 0.845 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.203 7.620 2.027 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.619 4.678 2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.937 4.894 3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.542 5.999 3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.839 8.512 -0.198 1.00 0.00 H new ATOM 0 HD12 ILE A 20 40.163 8.746 0.969 1.00 0.00 H new ATOM 0 HD13 ILE A 20 40.256 7.435 -0.231 1.00 0.00 H new ATOM 309 N GLN A 21 42.876 6.746 4.086 1.00 0.00 N ATOM 310 CA GLN A 21 43.760 6.178 5.104 1.00 0.00 C ATOM 311 C GLN A 21 44.447 7.304 5.864 1.00 0.00 C ATOM 312 O GLN A 21 44.520 7.280 7.094 1.00 0.00 O ATOM 313 CB GLN A 21 44.814 5.282 4.443 1.00 0.00 C ATOM 314 CG GLN A 21 45.540 4.456 5.511 1.00 0.00 C ATOM 315 CD GLN A 21 44.605 3.367 6.044 1.00 0.00 C ATOM 316 OE1 GLN A 21 44.264 2.442 5.333 1.00 0.00 O ATOM 317 NE2 GLN A 21 44.174 3.439 7.274 1.00 0.00 N ATOM 0 H GLN A 21 43.368 7.140 3.284 1.00 0.00 H new ATOM 0 HA GLN A 21 43.170 5.578 5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.339 4.620 3.719 1.00 0.00 H new ATOM 0 HB3 GLN A 21 45.531 5.893 3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 21 46.437 4.004 5.088 1.00 0.00 H new ATOM 0 HG3 GLN A 21 45.864 5.102 6.327 1.00 0.00 H new ATOM 0 HE21 GLN A 21 44.461 4.215 7.870 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.551 2.719 7.639 1.00 0.00 H new ATOM 326 N ASN A 22 44.911 8.319 5.129 1.00 0.00 N ATOM 327 CA ASN A 22 45.537 9.465 5.745 1.00 0.00 C ATOM 328 C ASN A 22 44.424 10.385 6.205 1.00 0.00 C ATOM 329 O ASN A 22 44.554 11.095 7.203 1.00 0.00 O ATOM 330 CB ASN A 22 46.439 10.176 4.726 1.00 0.00 C ATOM 331 CG ASN A 22 47.762 9.417 4.586 1.00 0.00 C ATOM 332 OD1 ASN A 22 47.848 8.256 4.934 1.00 0.00 O ATOM 333 ND2 ASN A 22 48.803 10.029 4.092 1.00 0.00 N ATOM 0 H ASN A 22 44.860 8.359 4.111 1.00 0.00 H new ATOM 0 HA ASN A 22 46.160 9.168 6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 22 45.938 10.233 3.760 1.00 0.00 H new ATOM 0 HB3 ASN A 22 46.629 11.200 5.047 1.00 0.00 H new ATOM 0 HD21 ASN A 22 49.689 9.533 3.998 1.00 0.00 H new ATOM 0 HD22 ASN A 22 48.731 11.004 3.800 1.00 0.00 H new