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= -4.15! C(o=-4.1!,f=-5.4!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0.571 K(o=0.57,f=0) USER MOD Single : A 22 ASN : amide:sc= -3.57! C(o=-3.6!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.336 11.923 -1.703 1.00 0.00 N ATOM 120 CA GLY A 8 53.935 12.303 -0.401 1.00 0.00 C ATOM 121 C GLY A 8 52.492 11.948 -0.137 1.00 0.00 C ATOM 122 O GLY A 8 51.614 12.810 -0.114 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.572 11.811 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.075 13.377 -0.276 1.00 0.00 H new ATOM 126 N ALA A 9 52.260 10.656 0.053 1.00 0.00 N ATOM 127 CA ALA A 9 50.926 10.144 0.310 1.00 0.00 C ATOM 128 C ALA A 9 49.999 10.491 -0.849 1.00 0.00 C ATOM 129 O ALA A 9 48.954 11.102 -0.651 1.00 0.00 O ATOM 130 CB ALA A 9 50.385 10.727 1.607 1.00 0.00 C ATOM 0 H ALA A 9 52.987 9.940 0.033 1.00 0.00 H new ATOM 0 HA ALA A 9 50.977 9.059 0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.384 10.337 1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.040 10.449 2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.342 11.813 1.528 1.00 0.00 H new ATOM 136 N ILE A 10 50.405 10.092 -2.055 1.00 0.00 N ATOM 137 CA ILE A 10 49.631 10.357 -3.273 1.00 0.00 C ATOM 138 C ILE A 10 49.829 11.819 -3.693 1.00 0.00 C ATOM 139 O ILE A 10 50.124 12.108 -4.851 1.00 0.00 O ATOM 140 CB ILE A 10 48.098 10.000 -3.079 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.618 9.031 -4.187 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.180 11.244 -3.070 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.615 9.721 -5.566 1.00 0.00 C ATOM 0 H ILE A 10 51.272 9.580 -2.217 1.00 0.00 H new ATOM 0 HA ILE A 10 49.996 9.712 -4.072 1.00 0.00 H new ATOM 0 HB ILE A 10 48.024 9.525 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.268 8.157 -4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.615 8.675 -3.953 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.145 10.931 -2.934 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.470 11.904 -2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.277 11.775 -4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.274 9.017 -6.325 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.945 10.581 -5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.624 10.054 -5.808 1.00 0.00 H new ATOM 155 N HIS A 11 49.675 12.722 -2.731 1.00 0.00 N ATOM 156 CA HIS A 11 49.840 14.151 -2.975 1.00 0.00 C ATOM 157 C HIS A 11 49.950 14.874 -1.636 1.00 0.00 C ATOM 158 O HIS A 11 50.344 16.040 -1.574 1.00 0.00 O ATOM 159 CB HIS A 11 48.639 14.705 -3.762 1.00 0.00 C ATOM 160 CG HIS A 11 48.742 14.314 -5.213 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.944 14.349 -5.904 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.802 13.880 -6.116 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.699 13.949 -7.164 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.409 13.652 -7.348 1.00 0.00 N ATOM 0 H HIS A 11 49.434 12.488 -1.768 1.00 0.00 H new ATOM 0 HA HIS A 11 50.744 14.311 -3.562 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.710 14.321 -3.340 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.606 15.791 -3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.753 13.738 -5.903 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.453 13.877 -7.934 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.964 13.328 -8.207 1.00 0.00 H new ATOM 172 N GLY A 12 49.585 14.164 -0.566 1.00 0.00 N ATOM 173 CA GLY A 12 49.623 14.715 0.787 1.00 0.00 C ATOM 174 C GLY A 12 48.263 14.634 1.448 1.00 0.00 C ATOM 175 O GLY A 12 47.835 15.565 2.130 1.00 0.00 O ATOM 0 H GLY A 12 49.258 13.199 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.354 14.170 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.952 15.754 0.751 1.00 0.00 H new ATOM 179 N GLY A 13 47.575 13.516 1.233 1.00 0.00 N ATOM 180 CA GLY A 13 46.256 13.326 1.801 1.00 0.00 C ATOM 181 C GLY A 13 45.270 14.335 1.254 1.00 0.00 C ATOM 182 O GLY A 13 44.917 15.302 1.927 1.00 0.00 O ATOM 0 H GLY A 13 47.912 12.734 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.906 12.317 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.309 13.417 2.886 1.00 0.00 H new ATOM 186 N ARG A 14 44.828 14.110 0.017 1.00 0.00 N ATOM 187 CA ARG A 14 43.879 15.013 -0.634 1.00 0.00 C ATOM 188 C ARG A 14 42.977 14.233 -1.588 1.00 0.00 C ATOM 189 O ARG A 14 41.753 14.324 -1.507 1.00 0.00 O ATOM 190 CB ARG A 14 44.649 16.101 -1.399 1.00 0.00 C ATOM 191 CG ARG A 14 43.697 16.960 -2.251 1.00 0.00 C ATOM 192 CD ARG A 14 42.531 17.478 -1.400 1.00 0.00 C ATOM 193 NE ARG A 14 41.908 18.651 -2.078 1.00 0.00 N ATOM 194 CZ ARG A 14 42.535 19.795 -2.110 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.137 20.179 -3.202 1.00 0.00 N ATOM 196 NH2 ARG A 14 42.559 20.555 -1.050 1.00 0.00 N ATOM 0 H ARG A 14 45.111 13.313 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 14 43.253 15.483 0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.184 16.737 -0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.398 15.637 -2.041 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.243 17.800 -2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.313 16.370 -3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.791 16.690 -1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.887 17.763 -0.410 1.00 0.00 H new ATOM 0 HE ARG A 14 40.992 18.559 -2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.118 19.585 -4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.627 21.073 -3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.088 20.255 -0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.049 21.449 -1.075 1.00 0.00 H new ATOM 210 N PHE A 15 43.585 13.462 -2.486 1.00 0.00 N ATOM 211 CA PHE A 15 42.805 12.675 -3.439 1.00 0.00 C ATOM 212 C PHE A 15 42.066 11.563 -2.698 1.00 0.00 C ATOM 213 O PHE A 15 40.869 11.676 -2.433 1.00 0.00 O ATOM 214 CB PHE A 15 43.720 12.095 -4.536 1.00 0.00 C ATOM 215 CG PHE A 15 42.914 11.790 -5.783 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.815 12.751 -6.813 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.264 10.544 -5.918 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.066 12.467 -7.975 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.515 10.259 -7.080 1.00 0.00 C ATOM 220 CZ PHE A 15 41.416 11.221 -8.110 1.00 0.00 C ATOM 0 H PHE A 15 44.597 13.365 -2.574 1.00 0.00 H new ATOM 0 HA PHE A 15 42.072 13.320 -3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.513 12.805 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.202 11.187 -4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.313 13.704 -6.711 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.340 9.808 -5.131 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.990 13.203 -8.761 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.018 9.306 -7.182 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.844 11.003 -9.000 1.00 0.00 H new ATOM 230 N ILE A 16 42.790 10.507 -2.329 1.00 0.00 N ATOM 231 CA ILE A 16 42.190 9.409 -1.578 1.00 0.00 C ATOM 232 C ILE A 16 42.148 9.805 -0.108 1.00 0.00 C ATOM 233 O ILE A 16 42.596 9.068 0.769 1.00 0.00 O ATOM 234 CB ILE A 16 43.003 8.102 -1.725 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.488 8.385 -1.452 1.00 0.00 C ATOM 236 CG2 ILE A 16 42.840 7.541 -3.145 1.00 0.00 C ATOM 237 CD1 ILE A 16 45.290 7.077 -1.485 1.00 0.00 C ATOM 0 H ILE A 16 43.782 10.390 -2.536 1.00 0.00 H new ATOM 0 HA ILE A 16 41.189 9.225 -1.969 1.00 0.00 H new ATOM 0 HB ILE A 16 42.634 7.370 -1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.877 9.078 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.602 8.866 -0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.416 6.620 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.787 7.332 -3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 16 43.201 8.272 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 16 46.341 7.290 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.910 6.398 -0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 16 45.189 6.613 -2.466 1.00 0.00 H new ATOM 249 N HIS A 17 41.605 10.997 0.142 1.00 0.00 N ATOM 250 CA HIS A 17 41.497 11.541 1.500 1.00 0.00 C ATOM 251 C HIS A 17 40.113 12.134 1.701 1.00 0.00 C ATOM 252 O HIS A 17 39.293 11.577 2.430 1.00 0.00 O ATOM 253 CB HIS A 17 42.558 12.623 1.715 1.00 0.00 C ATOM 254 CG HIS A 17 42.591 13.019 3.167 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.227 14.284 3.598 1.00 0.00 N ATOM 256 CD2 HIS A 17 42.941 12.323 4.298 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.367 14.313 4.935 1.00 0.00 C ATOM 258 NE2 HIS A 17 42.799 13.144 5.414 1.00 0.00 N ATOM 0 H HIS A 17 41.230 11.609 -0.583 1.00 0.00 H new ATOM 0 HA HIS A 17 41.656 10.739 2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.536 12.254 1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.336 13.492 1.096 1.00 0.00 H new ATOM 0 HD2 HIS A 17 43.275 11.296 4.319 1.00 0.00 H new ATOM 0 HE1 HIS A 17 42.156 15.177 5.547 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.985 12.904 6.388 1.00 0.00 H new ATOM 266 N GLY A 18 39.832 13.243 1.017 1.00 0.00 N ATOM 267 CA GLY A 18 38.518 13.840 1.114 1.00 0.00 C ATOM 268 C GLY A 18 37.520 12.835 0.610 1.00 0.00 C ATOM 269 O GLY A 18 36.685 12.324 1.357 1.00 0.00 O ATOM 0 H GLY A 18 40.486 13.731 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 18 38.298 14.113 2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 18 38.470 14.756 0.524 1.00 0.00 H new ATOM 273 N MET A 19 37.687 12.500 -0.661 1.00 0.00 N ATOM 274 CA MET A 19 36.878 11.480 -1.313 1.00 0.00 C ATOM 275 C MET A 19 37.177 11.452 -2.796 1.00 0.00 C ATOM 276 O MET A 19 36.507 12.102 -3.597 1.00 0.00 O ATOM 277 CB MET A 19 35.349 11.631 -1.022 1.00 0.00 C ATOM 278 CG MET A 19 34.821 10.415 -0.241 1.00 0.00 C ATOM 279 SD MET A 19 33.014 10.508 -0.131 1.00 0.00 S ATOM 280 CE MET A 19 32.638 9.607 -1.657 1.00 0.00 C ATOM 0 H MET A 19 38.386 12.927 -1.269 1.00 0.00 H new ATOM 0 HA MET A 19 37.156 10.517 -0.885 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.171 12.542 -0.450 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.803 11.732 -1.960 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.119 9.492 -0.739 1.00 0.00 H new ATOM 0 HG3 MET A 19 35.257 10.394 0.758 1.00 0.00 H new ATOM 0 HE1 MET A 19 31.557 9.546 -1.787 1.00 0.00 H new ATOM 0 HE2 MET A 19 33.077 10.131 -2.506 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.053 8.601 -1.597 1.00 0.00 H new ATOM 290 N ILE A 20 38.242 10.718 -3.145 1.00 0.00 N ATOM 291 CA ILE A 20 38.670 10.652 -4.533 1.00 0.00 C ATOM 292 C ILE A 20 38.984 12.075 -4.937 1.00 0.00 C ATOM 293 O ILE A 20 39.000 12.435 -6.113 1.00 0.00 O ATOM 294 CB ILE A 20 37.569 10.055 -5.450 1.00 0.00 C ATOM 295 CG1 ILE A 20 36.914 8.855 -4.741 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.189 9.587 -6.778 1.00 0.00 C ATOM 297 CD1 ILE A 20 35.926 8.157 -5.684 1.00 0.00 C ATOM 0 H ILE A 20 38.808 10.174 -2.494 1.00 0.00 H new ATOM 0 HA ILE A 20 39.535 9.998 -4.638 1.00 0.00 H new ATOM 0 HB ILE A 20 36.819 10.818 -5.655 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.681 8.150 -4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.395 9.192 -3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.410 9.169 -7.416 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.654 10.435 -7.281 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.943 8.825 -6.579 1.00 0.00 H new ATOM 0 HD11 ILE A 20 35.470 7.310 -5.171 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.150 8.861 -5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.456 7.803 -6.568 1.00 0.00 H new ATOM 309 N GLN A 21 39.162 12.877 -3.882 1.00 0.00 N ATOM 310 CA GLN A 21 39.412 14.316 -3.984 1.00 0.00 C ATOM 311 C GLN A 21 38.080 14.989 -3.745 1.00 0.00 C ATOM 312 O GLN A 21 37.767 16.030 -4.322 1.00 0.00 O ATOM 313 CB GLN A 21 39.983 14.731 -5.361 1.00 0.00 C ATOM 314 CG GLN A 21 40.654 16.105 -5.256 1.00 0.00 C ATOM 315 CD GLN A 21 41.119 16.552 -6.643 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.027 17.717 -6.982 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.617 15.672 -7.467 1.00 0.00 N ATOM 0 H GLN A 21 39.136 12.539 -2.920 1.00 0.00 H new ATOM 0 HA GLN A 21 40.165 14.613 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.705 13.990 -5.703 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.183 14.763 -6.101 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.955 16.832 -4.843 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.503 16.056 -4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.695 14.695 -7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 21 41.929 15.961 -8.394 1.00 0.00 H new ATOM 326 N ASN A 22 37.278 14.331 -2.906 1.00 0.00 N ATOM 327 CA ASN A 22 35.941 14.800 -2.594 1.00 0.00 C ATOM 328 C ASN A 22 35.249 15.240 -3.867 1.00 0.00 C ATOM 329 O ASN A 22 34.587 16.276 -3.923 1.00 0.00 O ATOM 330 CB ASN A 22 36.001 15.906 -1.550 1.00 0.00 C ATOM 331 CG ASN A 22 36.882 17.053 -2.051 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.526 17.742 -2.987 1.00 0.00 O ATOM 333 ND2 ASN A 22 38.022 17.289 -1.463 1.00 0.00 N ATOM 0 H ASN A 22 37.540 13.467 -2.431 1.00 0.00 H new ATOM 0 HA ASN A 22 35.353 13.990 -2.162 1.00 0.00 H new ATOM 0 HB2 ASN A 22 34.997 16.273 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.399 15.513 -0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 22 38.615 18.052 -1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.320 16.710 -0.678 1.00 0.00 H new