USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.334 K(o=-0.33,f=-3!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -8.856 7.313 3.331 1.00 0.00 N ATOM 127 CA ASP A 9 -7.644 7.807 2.617 1.00 0.00 C ATOM 128 C ASP A 9 -6.561 6.724 2.623 1.00 0.00 C ATOM 129 O ASP A 9 -5.933 6.456 1.619 1.00 0.00 O ATOM 130 CB ASP A 9 -7.115 9.059 3.319 1.00 0.00 C ATOM 131 CG ASP A 9 -7.417 10.291 2.463 1.00 0.00 C ATOM 132 OD1 ASP A 9 -6.826 10.409 1.402 1.00 0.00 O ATOM 133 OD2 ASP A 9 -8.232 11.095 2.884 1.00 0.00 O ATOM 0 HA ASP A 9 -7.907 8.048 1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.579 9.162 4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.041 8.971 3.482 1.00 0.00 H new ATOM 138 N THR A 10 -6.333 6.106 3.750 1.00 0.00 N ATOM 139 CA THR A 10 -5.284 5.048 3.822 1.00 0.00 C ATOM 140 C THR A 10 -5.684 3.857 2.947 1.00 0.00 C ATOM 141 O THR A 10 -4.858 3.253 2.293 1.00 0.00 O ATOM 142 CB THR A 10 -5.132 4.584 5.273 1.00 0.00 C ATOM 143 OG1 THR A 10 -4.503 5.608 6.030 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.279 3.315 5.320 1.00 0.00 C ATOM 0 H THR A 10 -6.827 6.288 4.624 1.00 0.00 H new ATOM 0 HA THR A 10 -4.338 5.454 3.463 1.00 0.00 H new ATOM 0 HB THR A 10 -6.116 4.372 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.406 5.315 6.960 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.172 2.987 6.354 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.762 2.530 4.738 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.294 3.523 4.902 1.00 0.00 H new ATOM 152 N PHE A 11 -6.941 3.509 2.933 1.00 0.00 N ATOM 153 CA PHE A 11 -7.385 2.352 2.104 1.00 0.00 C ATOM 154 C PHE A 11 -7.305 2.718 0.619 1.00 0.00 C ATOM 155 O PHE A 11 -6.433 2.266 -0.097 1.00 0.00 O ATOM 156 CB PHE A 11 -8.828 1.991 2.464 1.00 0.00 C ATOM 157 CG PHE A 11 -8.831 0.931 3.540 1.00 0.00 C ATOM 158 CD1 PHE A 11 -8.332 1.225 4.814 1.00 0.00 C ATOM 159 CD2 PHE A 11 -9.333 -0.346 3.263 1.00 0.00 C ATOM 160 CE1 PHE A 11 -8.336 0.243 5.813 1.00 0.00 C ATOM 161 CE2 PHE A 11 -9.337 -1.329 4.260 1.00 0.00 C ATOM 162 CZ PHE A 11 -8.838 -1.034 5.535 1.00 0.00 C ATOM 0 H PHE A 11 -7.680 3.975 3.459 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.736 1.499 2.299 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.360 2.877 2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.354 1.629 1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.943 2.210 5.027 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.717 -0.573 2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.952 0.471 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.725 -2.314 4.046 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.840 -1.792 6.304 1.00 0.00 H new ATOM 172 N LEU A 12 -8.214 3.530 0.151 1.00 0.00 N ATOM 173 CA LEU A 12 -8.203 3.926 -1.287 1.00 0.00 C ATOM 174 C LEU A 12 -6.769 4.215 -1.740 1.00 0.00 C ATOM 175 O LEU A 12 -6.351 3.805 -2.805 1.00 0.00 O ATOM 176 CB LEU A 12 -9.056 5.185 -1.469 1.00 0.00 C ATOM 177 CG LEU A 12 -9.726 5.159 -2.844 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.915 4.196 -2.817 1.00 0.00 C ATOM 179 CD2 LEU A 12 -10.221 6.564 -3.195 1.00 0.00 C ATOM 0 H LEU A 12 -8.967 3.938 0.705 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.609 3.112 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.812 5.240 -0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.434 6.075 -1.374 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.006 4.826 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.391 4.179 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.566 3.194 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.635 4.528 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.699 6.547 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.941 6.894 -2.446 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.377 7.253 -3.215 1.00 0.00 H new ATOM 191 N ASP A 13 -6.014 4.924 -0.946 1.00 0.00 N ATOM 192 CA ASP A 13 -4.611 5.245 -1.337 1.00 0.00 C ATOM 193 C ASP A 13 -3.819 3.952 -1.547 1.00 0.00 C ATOM 194 O ASP A 13 -3.308 3.693 -2.619 1.00 0.00 O ATOM 195 CB ASP A 13 -3.953 6.073 -0.231 1.00 0.00 C ATOM 196 CG ASP A 13 -2.576 6.548 -0.697 1.00 0.00 C ATOM 197 OD1 ASP A 13 -2.510 7.173 -1.742 1.00 0.00 O ATOM 198 OD2 ASP A 13 -1.611 6.278 -0.001 1.00 0.00 O ATOM 0 H ASP A 13 -6.308 5.295 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.618 5.814 -2.267 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.580 6.930 0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.855 5.476 0.675 1.00 0.00 H new ATOM 203 N ASN A 14 -3.706 3.140 -0.532 1.00 0.00 N ATOM 204 CA ASN A 14 -2.942 1.869 -0.674 1.00 0.00 C ATOM 205 C ASN A 14 -3.377 1.152 -1.952 1.00 0.00 C ATOM 206 O ASN A 14 -2.625 0.398 -2.539 1.00 0.00 O ATOM 207 CB ASN A 14 -3.215 0.971 0.535 1.00 0.00 C ATOM 208 CG ASN A 14 -2.030 1.040 1.498 1.00 0.00 C ATOM 209 OD1 ASN A 14 -1.129 1.835 1.316 1.00 0.00 O ATOM 210 ND2 ASN A 14 -1.989 0.232 2.524 1.00 0.00 N ATOM 0 H ASN A 14 -4.110 3.302 0.390 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.876 2.090 -0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.127 1.290 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.374 -0.057 0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.201 0.269 3.171 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.745 -0.436 2.678 1.00 0.00 H new ATOM 217 N MET A 15 -4.584 1.378 -2.390 1.00 0.00 N ATOM 218 CA MET A 15 -5.062 0.707 -3.631 1.00 0.00 C ATOM 219 C MET A 15 -5.268 1.751 -4.731 1.00 0.00 C ATOM 220 O MET A 15 -6.332 1.858 -5.306 1.00 0.00 O ATOM 221 CB MET A 15 -6.387 -0.007 -3.351 1.00 0.00 C ATOM 222 CG MET A 15 -6.274 -0.804 -2.050 1.00 0.00 C ATOM 223 SD MET A 15 -4.926 -2.004 -2.192 1.00 0.00 S ATOM 224 CE MET A 15 -5.288 -2.927 -0.678 1.00 0.00 C ATOM 0 H MET A 15 -5.260 1.998 -1.943 1.00 0.00 H new ATOM 0 HA MET A 15 -4.319 -0.022 -3.956 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.195 0.721 -3.275 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.635 -0.673 -4.177 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.089 -0.130 -1.213 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.213 -1.318 -1.843 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.564 -3.734 -0.562 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.226 -2.257 0.180 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.292 -3.347 -0.739 1.00 0.00 H new ATOM 234 N ARG A 16 -4.256 2.519 -5.029 1.00 0.00 N ATOM 235 CA ARG A 16 -4.395 3.552 -6.094 1.00 0.00 C ATOM 236 C ARG A 16 -4.435 2.870 -7.463 1.00 0.00 C ATOM 237 O ARG A 16 -4.718 3.488 -8.469 1.00 0.00 O ATOM 238 CB ARG A 16 -3.204 4.513 -6.034 1.00 0.00 C ATOM 239 CG ARG A 16 -1.912 3.713 -5.847 1.00 0.00 C ATOM 240 CD ARG A 16 -0.755 4.444 -6.529 1.00 0.00 C ATOM 241 NE ARG A 16 -0.195 3.587 -7.612 1.00 0.00 N ATOM 242 CZ ARG A 16 0.233 4.134 -8.718 1.00 0.00 C ATOM 243 NH1 ARG A 16 1.118 5.092 -8.671 1.00 0.00 N ATOM 244 NH2 ARG A 16 -0.224 3.723 -9.869 1.00 0.00 N ATOM 0 H ARG A 16 -3.340 2.476 -4.582 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.318 4.111 -5.940 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.151 5.101 -6.950 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.331 5.216 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.701 3.587 -4.785 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.025 2.715 -6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.102 5.391 -6.943 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.020 4.680 -5.800 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.146 2.576 -7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.475 5.413 -7.771 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.453 5.520 -9.534 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.916 2.974 -9.905 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.110 4.150 -10.733 1.00 0.00 H new ATOM 258 N VAL A 17 -4.155 1.598 -7.504 1.00 0.00 N ATOM 259 CA VAL A 17 -4.178 0.867 -8.803 1.00 0.00 C ATOM 260 C VAL A 17 -4.342 -0.630 -8.536 1.00 0.00 C ATOM 261 O VAL A 17 -3.616 -1.451 -9.063 1.00 0.00 O ATOM 262 CB VAL A 17 -2.867 1.114 -9.551 1.00 0.00 C ATOM 263 CG1 VAL A 17 -1.729 0.369 -8.851 1.00 0.00 C ATOM 264 CG2 VAL A 17 -2.997 0.608 -10.988 1.00 0.00 C ATOM 0 H VAL A 17 -3.910 1.031 -6.692 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.011 1.223 -9.409 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.651 2.182 -9.558 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.795 0.546 -9.385 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.635 0.729 -7.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.945 -0.699 -8.842 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.063 0.784 -11.522 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.214 -0.460 -10.979 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.806 1.139 -11.489 1.00 0.00 H new ATOM 274 N GLY A 18 -5.291 -0.991 -7.718 1.00 0.00 N ATOM 275 CA GLY A 18 -5.509 -2.432 -7.409 1.00 0.00 C ATOM 276 C GLY A 18 -5.918 -3.188 -8.677 1.00 0.00 C ATOM 277 O GLY A 18 -5.341 -4.209 -8.996 1.00 0.00 O ATOM 0 H GLY A 18 -5.928 -0.347 -7.248 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.598 -2.865 -6.996 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.284 -2.536 -6.649 1.00 0.00 H new