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= -0.394 X(o=-0.39,f=-0.51) USER MOD Single : A 17 HIS : no HD1:sc= -3.32! C(o=-3.3!,f=-4.1!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0355 F(o=-0.64,f=-0.036) USER MOD Single : A 22 ASN : amide:sc= -0.967 X(o=-0.97,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.704 11.768 -2.526 1.00 0.00 N ATOM 120 CA GLY A 8 54.319 12.008 -1.175 1.00 0.00 C ATOM 121 C GLY A 8 52.908 11.545 -0.894 1.00 0.00 C ATOM 122 O GLY A 8 51.951 12.310 -1.004 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.009 11.494 -0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.400 13.073 -0.959 1.00 0.00 H new ATOM 126 N ALA A 9 52.790 10.266 -0.547 1.00 0.00 N ATOM 127 CA ALA A 9 51.500 9.658 -0.259 1.00 0.00 C ATOM 128 C ALA A 9 50.493 10.043 -1.330 1.00 0.00 C ATOM 129 O ALA A 9 49.563 10.803 -1.068 1.00 0.00 O ATOM 130 CB ALA A 9 51.008 10.091 1.112 1.00 0.00 C ATOM 0 H ALA A 9 53.581 9.628 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 9 51.613 8.574 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.042 9.629 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.726 9.780 1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.903 11.176 1.135 1.00 0.00 H new ATOM 136 N ILE A 10 50.704 9.523 -2.541 1.00 0.00 N ATOM 137 CA ILE A 10 49.830 9.816 -3.680 1.00 0.00 C ATOM 138 C ILE A 10 49.961 11.295 -4.067 1.00 0.00 C ATOM 139 O ILE A 10 50.530 11.624 -5.109 1.00 0.00 O ATOM 140 CB ILE A 10 48.326 9.426 -3.371 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.043 7.997 -3.882 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.324 10.409 -4.023 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.936 7.000 -3.139 1.00 0.00 C ATOM 0 H ILE A 10 51.477 8.894 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 10 50.145 9.207 -4.527 1.00 0.00 H new ATOM 0 HB ILE A 10 48.191 9.477 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.994 7.746 -3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.230 7.940 -4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.306 10.102 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.499 11.414 -3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.460 10.404 -5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.735 5.992 -3.501 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.983 7.247 -3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.727 7.050 -2.070 1.00 0.00 H new ATOM 155 N HIS A 11 49.418 12.174 -3.234 1.00 0.00 N ATOM 156 CA HIS A 11 49.451 13.613 -3.489 1.00 0.00 C ATOM 157 C HIS A 11 49.796 14.343 -2.204 1.00 0.00 C ATOM 158 O HIS A 11 50.039 15.550 -2.202 1.00 0.00 O ATOM 159 CB HIS A 11 48.079 14.071 -3.988 1.00 0.00 C ATOM 160 CG HIS A 11 48.082 15.562 -4.196 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.264 16.410 -3.466 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.797 16.368 -5.046 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.506 17.666 -3.888 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.432 17.696 -4.849 1.00 0.00 N ATOM 0 H HIS A 11 48.945 11.915 -2.368 1.00 0.00 H new ATOM 0 HA HIS A 11 50.204 13.835 -4.245 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.834 13.565 -4.922 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.310 13.797 -3.266 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.531 16.024 -5.759 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.011 18.542 -3.496 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.794 18.517 -5.335 1.00 0.00 H new ATOM 172 N GLY A 12 49.816 13.589 -1.109 1.00 0.00 N ATOM 173 CA GLY A 12 50.133 14.151 0.203 1.00 0.00 C ATOM 174 C GLY A 12 48.897 14.346 1.060 1.00 0.00 C ATOM 175 O GLY A 12 48.953 14.203 2.281 1.00 0.00 O ATOM 0 H GLY A 12 49.617 12.589 -1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.830 13.491 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.637 15.109 0.073 1.00 0.00 H new ATOM 179 N GLY A 13 47.777 14.679 0.425 1.00 0.00 N ATOM 180 CA GLY A 13 46.547 14.893 1.162 1.00 0.00 C ATOM 181 C GLY A 13 45.357 15.131 0.257 1.00 0.00 C ATOM 182 O GLY A 13 44.788 16.223 0.237 1.00 0.00 O ATOM 0 H GLY A 13 47.700 14.804 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.351 14.026 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.670 15.749 1.826 1.00 0.00 H new ATOM 186 N ARG A 14 44.965 14.097 -0.481 1.00 0.00 N ATOM 187 CA ARG A 14 43.815 14.194 -1.376 1.00 0.00 C ATOM 188 C ARG A 14 43.293 12.798 -1.683 1.00 0.00 C ATOM 189 O ARG A 14 42.109 12.614 -1.964 1.00 0.00 O ATOM 190 CB ARG A 14 44.208 14.917 -2.674 1.00 0.00 C ATOM 191 CG ARG A 14 43.033 14.935 -3.669 1.00 0.00 C ATOM 192 CD ARG A 14 41.786 15.554 -3.018 1.00 0.00 C ATOM 193 NE ARG A 14 42.194 16.678 -2.128 1.00 0.00 N ATOM 194 CZ ARG A 14 42.522 17.834 -2.640 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.875 18.296 -3.675 1.00 0.00 N ATOM 196 NH2 ARG A 14 43.496 18.528 -2.117 1.00 0.00 N ATOM 0 H ARG A 14 45.424 13.186 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 14 43.029 14.771 -0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.514 15.938 -2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.066 14.420 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.309 15.505 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.812 13.920 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.103 15.915 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.250 14.798 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 14 42.217 16.544 -1.117 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.113 17.754 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.131 19.199 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.002 18.168 -1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.751 19.431 -2.518 1.00 0.00 H new ATOM 210 N PHE A 15 44.187 11.811 -1.616 1.00 0.00 N ATOM 211 CA PHE A 15 43.810 10.420 -1.875 1.00 0.00 C ATOM 212 C PHE A 15 42.469 10.094 -1.220 1.00 0.00 C ATOM 213 O PHE A 15 41.693 9.292 -1.737 1.00 0.00 O ATOM 214 CB PHE A 15 44.885 9.478 -1.323 1.00 0.00 C ATOM 215 CG PHE A 15 44.511 8.040 -1.631 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.460 7.596 -2.973 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.215 7.137 -0.581 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.113 6.259 -3.263 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.868 5.801 -0.874 1.00 0.00 C ATOM 220 CZ PHE A 15 43.818 5.361 -2.214 1.00 0.00 C ATOM 0 H PHE A 15 45.171 11.947 -1.386 1.00 0.00 H new ATOM 0 HA PHE A 15 43.719 10.284 -2.953 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.852 9.715 -1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.985 9.615 -0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.687 8.281 -3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.255 7.471 0.445 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.073 5.922 -4.288 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.640 5.114 -0.072 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.554 4.338 -2.437 1.00 0.00 H new ATOM 230 N ILE A 16 42.208 10.734 -0.077 1.00 0.00 N ATOM 231 CA ILE A 16 40.959 10.529 0.665 1.00 0.00 C ATOM 232 C ILE A 16 40.139 11.820 0.694 1.00 0.00 C ATOM 233 O ILE A 16 39.197 11.972 -0.082 1.00 0.00 O ATOM 234 CB ILE A 16 41.252 10.089 2.120 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.190 8.859 2.113 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.930 9.776 2.865 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.614 7.719 1.258 1.00 0.00 C ATOM 0 H ILE A 16 42.847 11.401 0.357 1.00 0.00 H new ATOM 0 HA ILE A 16 40.395 9.746 0.158 1.00 0.00 H new ATOM 0 HB ILE A 16 41.749 10.902 2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.168 9.147 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.341 8.509 3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.152 9.468 3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.303 10.667 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.404 8.972 2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.298 6.870 1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 16 40.648 7.415 1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.487 8.063 0.231 1.00 0.00 H new ATOM 249 N HIS A 17 40.502 12.748 1.583 1.00 0.00 N ATOM 250 CA HIS A 17 39.777 14.021 1.686 1.00 0.00 C ATOM 251 C HIS A 17 40.603 15.031 2.483 1.00 0.00 C ATOM 252 O HIS A 17 40.062 15.921 3.137 1.00 0.00 O ATOM 253 CB HIS A 17 38.416 13.803 2.378 1.00 0.00 C ATOM 254 CG HIS A 17 37.430 13.190 1.419 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.229 13.694 0.144 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.582 12.116 1.537 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.294 12.931 -0.450 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.866 11.955 0.355 1.00 0.00 N ATOM 0 H HIS A 17 41.281 12.647 2.234 1.00 0.00 H new ATOM 0 HA HIS A 17 39.608 14.409 0.682 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.542 13.154 3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.032 14.754 2.746 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.486 11.492 2.413 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.933 13.088 -1.456 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.165 11.244 0.148 1.00 0.00 H new ATOM 266 N GLY A 18 41.919 14.863 2.432 1.00 0.00 N ATOM 267 CA GLY A 18 42.847 15.724 3.152 1.00 0.00 C ATOM 268 C GLY A 18 43.954 14.883 3.729 1.00 0.00 C ATOM 269 O GLY A 18 45.137 15.125 3.504 1.00 0.00 O ATOM 0 H GLY A 18 42.372 14.127 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.258 16.478 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.326 16.256 3.948 1.00 0.00 H new ATOM 273 N MET A 19 43.534 13.854 4.445 1.00 0.00 N ATOM 274 CA MET A 19 44.440 12.890 5.048 1.00 0.00 C ATOM 275 C MET A 19 43.633 11.954 5.924 1.00 0.00 C ATOM 276 O MET A 19 43.464 12.187 7.120 1.00 0.00 O ATOM 277 CB MET A 19 45.604 13.574 5.833 1.00 0.00 C ATOM 278 CG MET A 19 46.962 13.225 5.202 1.00 0.00 C ATOM 279 SD MET A 19 48.295 13.852 6.255 1.00 0.00 S ATOM 280 CE MET A 19 49.572 12.683 5.727 1.00 0.00 C ATOM 0 H MET A 19 42.549 13.662 4.626 1.00 0.00 H new ATOM 0 HA MET A 19 44.927 12.317 4.258 1.00 0.00 H new ATOM 0 HB2 MET A 19 45.464 14.655 5.833 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.587 13.251 6.874 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.054 12.145 5.085 1.00 0.00 H new ATOM 0 HG3 MET A 19 47.035 13.661 4.206 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.499 12.891 6.261 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.247 11.666 5.946 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.740 12.787 4.655 1.00 0.00 H new ATOM 290 N ILE A 20 43.066 10.924 5.287 1.00 0.00 N ATOM 291 CA ILE A 20 42.199 10.005 6.004 1.00 0.00 C ATOM 292 C ILE A 20 41.045 10.853 6.500 1.00 0.00 C ATOM 293 O ILE A 20 40.343 10.520 7.453 1.00 0.00 O ATOM 294 CB ILE A 20 42.926 9.320 7.191 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.336 8.892 6.745 1.00 0.00 C ATOM 296 CG2 ILE A 20 42.135 8.079 7.643 1.00 0.00 C ATOM 297 CD1 ILE A 20 45.019 8.083 7.855 1.00 0.00 C ATOM 0 H ILE A 20 43.192 10.714 4.297 1.00 0.00 H new ATOM 0 HA ILE A 20 41.870 9.193 5.356 1.00 0.00 H new ATOM 0 HB ILE A 20 42.999 10.022 8.022 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.272 8.294 5.836 1.00 0.00 H new ATOM 0 HG13 ILE A 20 44.933 9.772 6.506 1.00 0.00 H new ATOM 0 HG21 ILE A 20 42.651 7.603 8.477 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.136 8.379 7.958 1.00 0.00 H new ATOM 0 HG23 ILE A 20 42.058 7.375 6.814 1.00 0.00 H new ATOM 0 HD11 ILE A 20 46.015 7.786 7.528 1.00 0.00 H new ATOM 0 HD12 ILE A 20 45.099 8.694 8.754 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.428 7.193 8.073 1.00 0.00 H new ATOM 309 N GLN A 21 40.940 12.009 5.837 1.00 0.00 N ATOM 310 CA GLN A 21 39.961 13.043 6.158 1.00 0.00 C ATOM 311 C GLN A 21 40.667 14.010 7.082 1.00 0.00 C ATOM 312 O GLN A 21 40.076 14.590 7.994 1.00 0.00 O ATOM 313 CB GLN A 21 38.693 12.466 6.828 1.00 0.00 C ATOM 314 CG GLN A 21 37.525 13.447 6.669 1.00 0.00 C ATOM 315 CD GLN A 21 36.343 12.976 7.519 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.558 12.558 8.736 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 35.214 12.991 7.071 1.00 0.00 N flip ATOM 0 H GLN A 21 41.543 12.253 5.051 1.00 0.00 H new ATOM 0 HA GLN A 21 39.611 13.531 5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.438 11.507 6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.882 12.281 7.885 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.832 14.447 6.976 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.230 13.511 5.622 1.00 0.00 H new ATOM 0 HE21 GLN A 21 35.047 13.318 6.119 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.433 12.677 7.646 1.00 0.00 H new ATOM 326 N ASN A 22 41.972 14.136 6.837 1.00 0.00 N ATOM 327 CA ASN A 22 42.831 14.985 7.638 1.00 0.00 C ATOM 328 C ASN A 22 42.542 14.762 9.112 1.00 0.00 C ATOM 329 O ASN A 22 42.327 15.699 9.881 1.00 0.00 O ATOM 330 CB ASN A 22 42.655 16.438 7.221 1.00 0.00 C ATOM 331 CG ASN A 22 43.456 17.352 8.152 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.889 18.059 8.962 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.758 17.367 8.071 1.00 0.00 N ATOM 0 H ASN A 22 42.454 13.652 6.080 1.00 0.00 H new ATOM 0 HA ASN A 22 43.877 14.727 7.470 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.988 16.572 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.600 16.708 7.252 1.00 0.00 H new ATOM 0 HD21 ASN A 22 45.300 17.972 8.687 1.00 0.00 H new ATOM 0 HD22 ASN A 22 45.234 16.774 7.391 1.00 0.00 H new