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= -1.5 K(o=-1.5,f=-3!) USER MOD Single : A 17 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 22 ASN : amide:sc= -2.92! C(o=-2.9!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 53.446 11.432 -1.344 1.00 0.00 N ATOM 120 CA GLY A 8 53.041 11.307 0.007 1.00 0.00 C ATOM 121 C GLY A 8 52.036 10.192 0.185 1.00 0.00 C ATOM 122 O GLY A 8 50.986 10.368 0.802 1.00 0.00 O ATOM 0 HA2 GLY A 8 53.913 11.115 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 8 52.606 12.247 0.346 1.00 0.00 H new ATOM 126 N ALA A 9 52.386 9.033 -0.368 1.00 0.00 N ATOM 127 CA ALA A 9 51.538 7.850 -0.292 1.00 0.00 C ATOM 128 C ALA A 9 50.240 8.093 -1.043 1.00 0.00 C ATOM 129 O ALA A 9 49.340 7.257 -1.039 1.00 0.00 O ATOM 130 CB ALA A 9 51.252 7.501 1.165 1.00 0.00 C ATOM 0 H ALA A 9 53.258 8.890 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 9 52.058 7.011 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.618 6.616 1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.190 7.301 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.743 8.336 1.646 1.00 0.00 H new ATOM 136 N ILE A 10 50.164 9.249 -1.695 1.00 0.00 N ATOM 137 CA ILE A 10 48.972 9.619 -2.466 1.00 0.00 C ATOM 138 C ILE A 10 49.307 10.785 -3.402 1.00 0.00 C ATOM 139 O ILE A 10 49.671 10.584 -4.559 1.00 0.00 O ATOM 140 CB ILE A 10 47.777 10.043 -1.530 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.333 10.541 -0.183 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.808 8.867 -1.279 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.223 11.205 0.640 1.00 0.00 C ATOM 0 H ILE A 10 50.908 9.946 -1.708 1.00 0.00 H new ATOM 0 HA ILE A 10 48.665 8.744 -3.038 1.00 0.00 H new ATOM 0 HB ILE A 10 47.224 10.839 -2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.757 9.706 0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.141 11.252 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.997 9.196 -0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.397 8.525 -2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.346 8.048 -0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.632 11.552 1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.818 12.053 0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.429 10.483 0.829 1.00 0.00 H new ATOM 155 N HIS A 11 49.173 12.001 -2.880 1.00 0.00 N ATOM 156 CA HIS A 11 49.456 13.206 -3.654 1.00 0.00 C ATOM 157 C HIS A 11 49.751 14.367 -2.710 1.00 0.00 C ATOM 158 O HIS A 11 49.527 15.529 -3.050 1.00 0.00 O ATOM 159 CB HIS A 11 48.259 13.552 -4.541 1.00 0.00 C ATOM 160 CG HIS A 11 48.619 14.700 -5.445 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.867 15.863 -5.498 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.645 14.876 -6.339 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.447 16.680 -6.395 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.535 16.128 -6.938 1.00 0.00 N ATOM 0 H HIS A 11 48.870 12.178 -1.922 1.00 0.00 H new ATOM 0 HA HIS A 11 50.326 13.026 -4.286 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.970 12.685 -5.135 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.400 13.817 -3.924 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.420 14.153 -6.546 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.078 17.663 -6.646 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.152 16.536 -7.640 1.00 0.00 H new ATOM 172 N GLY A 12 50.254 14.043 -1.520 1.00 0.00 N ATOM 173 CA GLY A 12 50.574 15.059 -0.532 1.00 0.00 C ATOM 174 C GLY A 12 49.337 15.547 0.200 1.00 0.00 C ATOM 175 O GLY A 12 49.139 16.751 0.370 1.00 0.00 O ATOM 0 H GLY A 12 50.446 13.087 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 12 51.285 14.654 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.061 15.902 -1.023 1.00 0.00 H new ATOM 179 N GLY A 13 48.504 14.607 0.635 1.00 0.00 N ATOM 180 CA GLY A 13 47.289 14.953 1.351 1.00 0.00 C ATOM 181 C GLY A 13 46.360 15.811 0.515 1.00 0.00 C ATOM 182 O GLY A 13 45.297 16.224 0.979 1.00 0.00 O ATOM 0 H GLY A 13 48.650 13.606 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.771 14.041 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.547 15.485 2.267 1.00 0.00 H new ATOM 186 N ARG A 14 46.762 16.082 -0.722 1.00 0.00 N ATOM 187 CA ARG A 14 45.949 16.898 -1.617 1.00 0.00 C ATOM 188 C ARG A 14 44.744 16.106 -2.113 1.00 0.00 C ATOM 189 O ARG A 14 43.793 16.676 -2.649 1.00 0.00 O ATOM 190 CB ARG A 14 46.797 17.366 -2.812 1.00 0.00 C ATOM 191 CG ARG A 14 47.782 18.477 -2.375 1.00 0.00 C ATOM 192 CD ARG A 14 47.111 19.857 -2.461 1.00 0.00 C ATOM 193 NE ARG A 14 46.674 20.109 -3.862 1.00 0.00 N ATOM 194 CZ ARG A 14 46.247 21.293 -4.211 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.127 21.751 -3.723 1.00 0.00 N ATOM 196 NH2 ARG A 14 46.940 22.016 -5.046 1.00 0.00 N ATOM 0 H ARG A 14 47.639 15.752 -1.126 1.00 0.00 H new ATOM 0 HA ARG A 14 45.591 17.769 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.351 16.523 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.147 17.739 -3.603 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.118 18.293 -1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.667 18.457 -3.010 1.00 0.00 H new ATOM 0 HD2 ARG A 14 46.254 19.899 -1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 14 47.807 20.632 -2.141 1.00 0.00 H new ATOM 0 HE ARG A 14 46.708 19.356 -4.550 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.586 21.185 -3.070 1.00 0.00 H new ATOM 0 HH12 ARG A 14 44.793 22.675 -3.995 1.00 0.00 H new ATOM 0 HH21 ARG A 14 47.816 21.657 -5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 14 46.607 22.941 -5.319 1.00 0.00 H new ATOM 210 N PHE A 15 44.785 14.790 -1.928 1.00 0.00 N ATOM 211 CA PHE A 15 43.685 13.936 -2.359 1.00 0.00 C ATOM 212 C PHE A 15 42.363 14.462 -1.810 1.00 0.00 C ATOM 213 O PHE A 15 41.305 14.254 -2.404 1.00 0.00 O ATOM 214 CB PHE A 15 43.911 12.504 -1.872 1.00 0.00 C ATOM 215 CG PHE A 15 42.792 11.619 -2.372 1.00 0.00 C ATOM 216 CD1 PHE A 15 41.610 11.479 -1.612 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.928 10.933 -3.598 1.00 0.00 C ATOM 218 CE1 PHE A 15 40.565 10.653 -2.077 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.882 10.107 -4.064 1.00 0.00 C ATOM 220 CZ PHE A 15 40.699 9.967 -3.304 1.00 0.00 C ATOM 0 H PHE A 15 45.561 14.296 -1.487 1.00 0.00 H new ATOM 0 HA PHE A 15 43.645 13.942 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.871 12.133 -2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.949 12.481 -0.783 1.00 0.00 H new ATOM 0 HD1 PHE A 15 41.506 12.005 -0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.832 11.040 -4.179 1.00 0.00 H new ATOM 0 HE1 PHE A 15 39.662 10.545 -1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.986 9.582 -5.002 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.898 9.336 -3.661 1.00 0.00 H new ATOM 230 N ILE A 16 42.435 15.149 -0.668 1.00 0.00 N ATOM 231 CA ILE A 16 41.244 15.714 -0.028 1.00 0.00 C ATOM 232 C ILE A 16 41.118 17.200 -0.370 1.00 0.00 C ATOM 233 O ILE A 16 40.329 17.573 -1.238 1.00 0.00 O ATOM 234 CB ILE A 16 41.315 15.536 1.505 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.661 14.071 1.816 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.962 15.893 2.137 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.767 13.858 3.329 1.00 0.00 C ATOM 0 H ILE A 16 43.305 15.328 -0.167 1.00 0.00 H new ATOM 0 HA ILE A 16 40.368 15.184 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 16 42.079 16.195 1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.896 13.414 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.603 13.804 1.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.020 15.765 3.218 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.715 16.930 1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.189 15.238 1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.012 12.816 3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.549 14.501 3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.815 14.105 3.799 1.00 0.00 H new ATOM 249 N HIS A 17 41.898 18.047 0.301 1.00 0.00 N ATOM 250 CA HIS A 17 41.842 19.484 0.024 1.00 0.00 C ATOM 251 C HIS A 17 42.989 20.220 0.711 1.00 0.00 C ATOM 252 O HIS A 17 42.814 21.319 1.237 1.00 0.00 O ATOM 253 CB HIS A 17 40.500 20.054 0.493 1.00 0.00 C ATOM 254 CG HIS A 17 40.414 21.508 0.116 1.00 0.00 C ATOM 255 ND1 HIS A 17 41.261 22.080 -0.820 1.00 0.00 N ATOM 256 CD2 HIS A 17 39.585 22.517 0.541 1.00 0.00 C ATOM 257 CE1 HIS A 17 40.926 23.379 -0.927 1.00 0.00 C ATOM 258 NE2 HIS A 17 39.912 23.697 -0.120 1.00 0.00 N ATOM 0 H HIS A 17 42.562 17.773 1.025 1.00 0.00 H new ATOM 0 HA HIS A 17 41.940 19.628 -1.052 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.679 19.500 0.038 1.00 0.00 H new ATOM 0 HB3 HIS A 17 40.402 19.941 1.573 1.00 0.00 H new ATOM 0 HD2 HIS A 17 38.800 22.411 1.275 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.418 24.079 -1.586 1.00 0.00 H new ATOM 0 HE2 HIS A 17 39.471 24.610 -0.011 1.00 0.00 H new ATOM 266 N GLY A 18 44.162 19.590 0.713 1.00 0.00 N ATOM 267 CA GLY A 18 45.355 20.148 1.339 1.00 0.00 C ATOM 268 C GLY A 18 45.927 19.142 2.302 1.00 0.00 C ATOM 269 O GLY A 18 47.126 18.862 2.308 1.00 0.00 O ATOM 0 H GLY A 18 44.310 18.678 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 18 46.094 20.402 0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 18 45.107 21.071 1.863 1.00 0.00 H new ATOM 273 N MET A 19 45.017 18.576 3.084 1.00 0.00 N ATOM 274 CA MET A 19 45.322 17.542 4.069 1.00 0.00 C ATOM 275 C MET A 19 44.240 17.541 5.137 1.00 0.00 C ATOM 276 O MET A 19 44.324 18.238 6.147 1.00 0.00 O ATOM 277 CB MET A 19 46.772 17.675 4.630 1.00 0.00 C ATOM 278 CG MET A 19 46.897 17.078 6.040 1.00 0.00 C ATOM 279 SD MET A 19 48.634 16.691 6.376 1.00 0.00 S ATOM 280 CE MET A 19 48.349 15.499 7.708 1.00 0.00 C ATOM 0 H MET A 19 44.029 18.826 3.052 1.00 0.00 H new ATOM 0 HA MET A 19 45.311 16.563 3.590 1.00 0.00 H new ATOM 0 HB2 MET A 19 47.468 17.172 3.959 1.00 0.00 H new ATOM 0 HB3 MET A 19 47.057 18.727 4.654 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.520 17.783 6.781 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.290 16.176 6.121 1.00 0.00 H new ATOM 0 HE1 MET A 19 49.306 15.124 8.072 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.816 15.986 8.524 1.00 0.00 H new ATOM 0 HE3 MET A 19 47.753 14.668 7.331 1.00 0.00 H new ATOM 290 N ILE A 20 43.168 16.793 4.840 1.00 0.00 N ATOM 291 CA ILE A 20 42.008 16.759 5.720 1.00 0.00 C ATOM 292 C ILE A 20 41.502 18.184 5.765 1.00 0.00 C ATOM 293 O ILE A 20 40.850 18.625 6.708 1.00 0.00 O ATOM 294 CB ILE A 20 42.361 16.257 7.142 1.00 0.00 C ATOM 295 CG1 ILE A 20 43.271 15.024 7.031 1.00 0.00 C ATOM 296 CG2 ILE A 20 41.079 15.867 7.901 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.642 14.520 8.431 1.00 0.00 C ATOM 0 H ILE A 20 43.087 16.212 4.005 1.00 0.00 H new ATOM 0 HA ILE A 20 41.258 16.062 5.346 1.00 0.00 H new ATOM 0 HB ILE A 20 42.871 17.054 7.684 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.764 14.236 6.474 1.00 0.00 H new ATOM 0 HG13 ILE A 20 44.174 15.277 6.475 1.00 0.00 H new ATOM 0 HG21 ILE A 20 41.340 15.516 8.899 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.425 16.735 7.981 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.563 15.073 7.360 1.00 0.00 H new ATOM 0 HD11 ILE A 20 44.287 13.646 8.344 1.00 0.00 H new ATOM 0 HD12 ILE A 20 44.167 15.306 8.973 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.735 14.249 8.972 1.00 0.00 H new ATOM 309 N GLN A 21 41.906 18.906 4.717 1.00 0.00 N ATOM 310 CA GLN A 21 41.610 20.327 4.566 1.00 0.00 C ATOM 311 C GLN A 21 42.745 21.052 5.247 1.00 0.00 C ATOM 312 O GLN A 21 42.579 22.109 5.856 1.00 0.00 O ATOM 313 CB GLN A 21 40.249 20.713 5.192 1.00 0.00 C ATOM 314 CG GLN A 21 39.727 22.008 4.556 1.00 0.00 C ATOM 315 CD GLN A 21 38.359 22.351 5.146 1.00 0.00 C ATOM 316 OE1 GLN A 21 38.096 22.082 6.301 1.00 0.00 O ATOM 317 NE2 GLN A 21 37.467 22.938 4.394 1.00 0.00 N ATOM 0 H GLN A 21 42.450 18.516 3.947 1.00 0.00 H new ATOM 0 HA GLN A 21 41.528 20.595 3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 21 39.529 19.908 5.042 1.00 0.00 H new ATOM 0 HB3 GLN A 21 40.359 20.845 6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.428 22.823 4.738 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.649 21.889 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 21 37.687 23.164 3.424 1.00 0.00 H new ATOM 0 HE22 GLN A 21 36.550 23.170 4.777 1.00 0.00 H new ATOM 326 N ASN A 22 43.907 20.411 5.155 1.00 0.00 N ATOM 327 CA ASN A 22 45.122 20.900 5.772 1.00 0.00 C ATOM 328 C ASN A 22 44.841 21.351 7.187 1.00 0.00 C ATOM 329 O ASN A 22 45.060 22.503 7.562 1.00 0.00 O ATOM 330 CB ASN A 22 45.751 21.989 4.916 1.00 0.00 C ATOM 331 CG ASN A 22 44.721 23.076 4.606 1.00 0.00 C ATOM 332 OD1 ASN A 22 44.087 23.050 3.571 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.527 24.039 5.466 1.00 0.00 N ATOM 0 H ASN A 22 44.026 19.535 4.647 1.00 0.00 H new ATOM 0 HA ASN A 22 45.852 20.093 5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.604 22.424 5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 22 46.129 21.560 3.988 1.00 0.00 H new ATOM 0 HD21 ASN A 22 43.843 24.769 5.268 1.00 0.00 H new ATOM 0 HD22 ASN A 22 45.060 24.061 6.336 1.00 0.00 H new