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= -0.656 K(o=-0.66,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= -0.0223 X(o=-0.022,f=-0.08) 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=-1.6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.013) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.575 12.118 -2.395 1.00 0.00 N ATOM 120 CA GLY A 8 54.029 12.358 -1.103 1.00 0.00 C ATOM 121 C GLY A 8 52.545 12.077 -1.043 1.00 0.00 C ATOM 122 O GLY A 8 51.716 12.981 -1.161 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.544 11.734 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.211 13.395 -0.821 1.00 0.00 H new ATOM 126 N ALA A 9 52.219 10.803 -0.861 1.00 0.00 N ATOM 127 CA ALA A 9 50.833 10.371 -0.785 1.00 0.00 C ATOM 128 C ALA A 9 50.068 10.815 -2.027 1.00 0.00 C ATOM 129 O ALA A 9 48.901 11.195 -1.941 1.00 0.00 O ATOM 130 CB ALA A 9 50.179 10.944 0.462 1.00 0.00 C ATOM 0 H ALA A 9 52.900 10.050 -0.763 1.00 0.00 H new ATOM 0 HA ALA A 9 50.809 9.283 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.141 10.616 0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.713 10.595 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.214 12.033 0.424 1.00 0.00 H new ATOM 136 N ILE A 10 50.736 10.757 -3.178 1.00 0.00 N ATOM 137 CA ILE A 10 50.130 11.154 -4.453 1.00 0.00 C ATOM 138 C ILE A 10 50.047 12.685 -4.535 1.00 0.00 C ATOM 139 O ILE A 10 50.279 13.273 -5.592 1.00 0.00 O ATOM 140 CB ILE A 10 48.706 10.481 -4.647 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.644 9.711 -5.991 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.562 11.518 -4.621 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.400 8.380 -5.876 1.00 0.00 C ATOM 0 H ILE A 10 51.702 10.438 -3.256 1.00 0.00 H new ATOM 0 HA ILE A 10 50.762 10.799 -5.267 1.00 0.00 H new ATOM 0 HB ILE A 10 48.572 9.794 -3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.605 9.525 -6.264 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.079 10.317 -6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.607 11.010 -4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.563 12.037 -3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.707 12.240 -5.425 1.00 0.00 H new ATOM 0 HD11 ILE A 10 49.349 7.849 -6.827 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.443 8.574 -5.625 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.946 7.770 -5.095 1.00 0.00 H new ATOM 155 N HIS A 11 49.722 13.314 -3.410 1.00 0.00 N ATOM 156 CA HIS A 11 49.608 14.766 -3.347 1.00 0.00 C ATOM 157 C HIS A 11 49.362 15.196 -1.906 1.00 0.00 C ATOM 158 O HIS A 11 49.381 16.385 -1.583 1.00 0.00 O ATOM 159 CB HIS A 11 48.451 15.245 -4.228 1.00 0.00 C ATOM 160 CG HIS A 11 48.342 16.743 -4.146 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.458 17.561 -4.057 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.258 17.586 -4.136 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.024 18.833 -3.998 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.692 18.906 -4.043 1.00 0.00 N ATOM 0 H HIS A 11 49.533 12.839 -2.528 1.00 0.00 H new ATOM 0 HA HIS A 11 50.536 15.209 -3.709 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.616 14.938 -5.261 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.518 14.784 -3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.226 17.273 -4.192 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.675 19.692 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.116 19.747 -4.015 1.00 0.00 H new ATOM 172 N GLY A 12 49.122 14.208 -1.047 1.00 0.00 N ATOM 173 CA GLY A 12 48.857 14.451 0.365 1.00 0.00 C ATOM 174 C GLY A 12 47.836 13.467 0.896 1.00 0.00 C ATOM 175 O GLY A 12 47.378 13.579 2.033 1.00 0.00 O ATOM 0 H GLY A 12 49.106 13.223 -1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.783 14.364 0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.493 15.469 0.502 1.00 0.00 H new ATOM 179 N GLY A 13 47.476 12.502 0.055 1.00 0.00 N ATOM 180 CA GLY A 13 46.502 11.496 0.430 1.00 0.00 C ATOM 181 C GLY A 13 45.115 12.085 0.565 1.00 0.00 C ATOM 182 O GLY A 13 44.547 12.125 1.656 1.00 0.00 O ATOM 0 H GLY A 13 47.847 12.400 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.490 10.704 -0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.797 11.038 1.374 1.00 0.00 H new ATOM 186 N ARG A 14 44.569 12.545 -0.556 1.00 0.00 N ATOM 187 CA ARG A 14 43.237 13.137 -0.557 1.00 0.00 C ATOM 188 C ARG A 14 42.732 13.277 -1.994 1.00 0.00 C ATOM 189 O ARG A 14 41.538 13.145 -2.261 1.00 0.00 O ATOM 190 CB ARG A 14 43.288 14.517 0.144 1.00 0.00 C ATOM 191 CG ARG A 14 41.971 14.806 0.888 1.00 0.00 C ATOM 192 CD ARG A 14 40.779 14.694 -0.072 1.00 0.00 C ATOM 193 NE ARG A 14 39.618 15.436 0.498 1.00 0.00 N ATOM 194 CZ ARG A 14 39.643 16.739 0.561 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.189 17.429 -0.404 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.123 17.352 1.589 1.00 0.00 N ATOM 0 H ARG A 14 45.024 12.520 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 14 42.547 12.492 -0.013 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.120 14.541 0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.472 15.298 -0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 14 41.850 14.103 1.712 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.003 15.805 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.043 15.102 -1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 14 40.517 13.647 -0.225 1.00 0.00 H new ATOM 0 HE ARG A 14 38.804 14.925 0.839 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.596 16.949 -1.207 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.209 18.448 -0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 14 38.697 16.813 2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.142 18.371 1.639 1.00 0.00 H new ATOM 210 N PHE A 15 43.654 13.540 -2.919 1.00 0.00 N ATOM 211 CA PHE A 15 43.295 13.695 -4.329 1.00 0.00 C ATOM 212 C PHE A 15 42.287 12.628 -4.757 1.00 0.00 C ATOM 213 O PHE A 15 41.250 12.942 -5.340 1.00 0.00 O ATOM 214 CB PHE A 15 44.549 13.593 -5.201 1.00 0.00 C ATOM 215 CG PHE A 15 44.218 14.015 -6.617 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.955 13.039 -7.605 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.171 15.387 -6.950 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.646 13.438 -8.925 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.863 15.783 -8.269 1.00 0.00 C ATOM 220 CZ PHE A 15 43.601 14.809 -9.256 1.00 0.00 C ATOM 0 H PHE A 15 44.648 13.650 -2.720 1.00 0.00 H new ATOM 0 HA PHE A 15 42.838 14.676 -4.458 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.338 14.227 -4.797 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.927 12.571 -5.194 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.990 11.990 -7.351 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.371 16.133 -6.195 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.444 12.693 -9.681 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.828 16.832 -8.523 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.366 15.113 -10.265 1.00 0.00 H new ATOM 230 N ILE A 16 42.597 11.366 -4.456 1.00 0.00 N ATOM 231 CA ILE A 16 41.707 10.259 -4.809 1.00 0.00 C ATOM 232 C ILE A 16 40.648 10.067 -3.719 1.00 0.00 C ATOM 233 O ILE A 16 39.499 10.473 -3.892 1.00 0.00 O ATOM 234 CB ILE A 16 42.501 8.946 -5.002 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.785 9.247 -5.793 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.644 7.934 -5.776 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.571 7.951 -6.056 1.00 0.00 C ATOM 0 H ILE A 16 43.450 11.086 -3.973 1.00 0.00 H new ATOM 0 HA ILE A 16 41.218 10.507 -5.751 1.00 0.00 H new ATOM 0 HB ILE A 16 42.758 8.526 -4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.533 9.725 -6.740 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.406 9.949 -5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.206 7.010 -5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.732 7.726 -5.216 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.385 8.347 -6.751 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.477 8.182 -6.617 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.840 7.490 -5.106 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.954 7.262 -6.632 1.00 0.00 H new ATOM 249 N HIS A 17 41.037 9.461 -2.596 1.00 0.00 N ATOM 250 CA HIS A 17 40.103 9.244 -1.498 1.00 0.00 C ATOM 251 C HIS A 17 40.861 8.722 -0.290 1.00 0.00 C ATOM 252 O HIS A 17 40.761 7.544 0.055 1.00 0.00 O ATOM 253 CB HIS A 17 39.027 8.234 -1.908 1.00 0.00 C ATOM 254 CG HIS A 17 37.967 8.169 -0.843 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.139 9.245 -0.557 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.585 7.165 0.012 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.310 8.866 0.431 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.539 7.607 0.816 1.00 0.00 N ATOM 0 H HIS A 17 41.982 9.116 -2.427 1.00 0.00 H new ATOM 0 HA HIS A 17 39.619 10.189 -1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.583 8.526 -2.860 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.473 7.250 -2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 17 38.029 6.181 0.054 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.551 9.502 0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.052 7.083 1.543 1.00 0.00 H new ATOM 266 N GLY A 18 41.644 9.593 0.337 1.00 0.00 N ATOM 267 CA GLY A 18 42.428 9.178 1.477 1.00 0.00 C ATOM 268 C GLY A 18 43.422 8.144 1.068 1.00 0.00 C ATOM 269 O GLY A 18 43.480 7.052 1.625 1.00 0.00 O ATOM 0 H GLY A 18 41.747 10.573 0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.942 10.038 1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.774 8.778 2.252 1.00 0.00 H new ATOM 273 N MET A 19 44.193 8.497 0.061 1.00 0.00 N ATOM 274 CA MET A 19 45.206 7.619 -0.489 1.00 0.00 C ATOM 275 C MET A 19 44.775 6.192 -0.530 1.00 0.00 C ATOM 276 O MET A 19 45.616 5.291 -0.554 1.00 0.00 O ATOM 277 CB MET A 19 46.538 7.787 0.290 1.00 0.00 C ATOM 278 CG MET A 19 47.739 7.873 -0.671 1.00 0.00 C ATOM 279 SD MET A 19 47.856 6.356 -1.651 1.00 0.00 S ATOM 280 CE MET A 19 49.598 6.523 -2.119 1.00 0.00 C ATOM 0 H MET A 19 44.135 9.404 -0.401 1.00 0.00 H new ATOM 0 HA MET A 19 45.364 7.914 -1.526 1.00 0.00 H new ATOM 0 HB2 MET A 19 46.493 8.688 0.902 1.00 0.00 H new ATOM 0 HB3 MET A 19 46.673 6.946 0.970 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.627 8.734 -1.330 1.00 0.00 H new ATOM 0 HG3 MET A 19 48.658 8.022 -0.105 1.00 0.00 H new ATOM 0 HE1 MET A 19 49.891 5.677 -2.740 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.738 7.449 -2.678 1.00 0.00 H new ATOM 0 HE3 MET A 19 50.216 6.544 -1.221 1.00 0.00 H new ATOM 290 N ILE A 20 43.468 5.966 -0.438 1.00 0.00 N ATOM 291 CA ILE A 20 42.978 4.611 -0.341 1.00 0.00 C ATOM 292 C ILE A 20 43.692 3.993 0.869 1.00 0.00 C ATOM 293 O ILE A 20 43.455 2.846 1.246 1.00 0.00 O ATOM 294 CB ILE A 20 43.254 3.809 -1.643 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.216 4.202 -2.710 1.00 0.00 C ATOM 296 CG2 ILE A 20 43.158 2.298 -1.376 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.113 5.731 -2.819 1.00 0.00 C ATOM 0 H ILE A 20 42.750 6.690 -0.429 1.00 0.00 H new ATOM 0 HA ILE A 20 41.896 4.589 -0.212 1.00 0.00 H new ATOM 0 HB ILE A 20 44.260 4.042 -1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.499 3.780 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.243 3.783 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 20 43.354 1.752 -2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.893 2.014 -0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 20 42.158 2.055 -1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 20 41.375 5.993 -3.577 1.00 0.00 H new ATOM 0 HD12 ILE A 20 41.808 6.145 -1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 20 43.083 6.142 -3.099 1.00 0.00 H new ATOM 309 N GLN A 21 44.598 4.811 1.463 1.00 0.00 N ATOM 310 CA GLN A 21 45.389 4.393 2.618 1.00 0.00 C ATOM 311 C GLN A 21 45.528 5.523 3.645 1.00 0.00 C ATOM 312 O GLN A 21 45.806 5.253 4.814 1.00 0.00 O ATOM 313 CB GLN A 21 46.781 3.946 2.164 1.00 0.00 C ATOM 314 CG GLN A 21 46.656 2.714 1.266 1.00 0.00 C ATOM 315 CD GLN A 21 48.051 2.197 0.913 1.00 0.00 C ATOM 316 OE1 GLN A 21 49.043 2.718 1.384 1.00 0.00 O ATOM 317 NE2 GLN A 21 48.173 1.187 0.097 1.00 0.00 N ATOM 0 H GLN A 21 44.789 5.763 1.150 1.00 0.00 H new ATOM 0 HA GLN A 21 44.868 3.562 3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 21 47.275 4.754 1.624 1.00 0.00 H new ATOM 0 HB3 GLN A 21 47.401 3.716 3.031 1.00 0.00 H new ATOM 0 HG2 GLN A 21 46.086 1.936 1.775 1.00 0.00 H new ATOM 0 HG3 GLN A 21 46.110 2.967 0.357 1.00 0.00 H new ATOM 0 HE21 GLN A 21 47.342 0.748 -0.299 1.00 0.00 H new ATOM 0 HE22 GLN A 21 49.100 0.836 -0.145 1.00 0.00 H new ATOM 326 N ASN A 22 45.315 6.788 3.241 1.00 0.00 N ATOM 327 CA ASN A 22 45.406 7.886 4.198 1.00 0.00 C ATOM 328 C ASN A 22 44.062 8.004 4.879 1.00 0.00 C ATOM 329 O ASN A 22 43.981 8.240 6.082 1.00 0.00 O ATOM 330 CB ASN A 22 45.777 9.202 3.502 1.00 0.00 C ATOM 331 CG ASN A 22 45.667 10.365 4.493 1.00 0.00 C ATOM 332 OD1 ASN A 22 44.763 11.173 4.402 1.00 0.00 O ATOM 333 ND2 ASN A 22 46.553 10.484 5.442 1.00 0.00 N ATOM 0 H ASN A 22 45.086 7.063 2.286 1.00 0.00 H new ATOM 0 HA ASN A 22 46.191 7.683 4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.792 9.142 3.109 1.00 0.00 H new ATOM 0 HB3 ASN A 22 45.116 9.373 2.652 1.00 0.00 H new ATOM 0 HD21 ASN A 22 46.487 11.254 6.107 1.00 0.00 H new ATOM 0 HD22 ASN A 22 47.312 9.807 5.519 1.00 0.00 H new