USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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 HE2:sc= -1.17 K(o=-1.2,f=-3.8!) USER MOD Single : A 17 HIS : no HD1:sc= -0.411 K(o=-0.41,f=-1.2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.889 F(o=-1.2,f=0.89) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.249 12.126 -2.014 1.00 0.00 N ATOM 120 CA GLY A 8 54.874 12.242 -0.645 1.00 0.00 C ATOM 121 C GLY A 8 53.410 11.933 -0.433 1.00 0.00 C ATOM 122 O GLY A 8 52.575 12.830 -0.319 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.479 11.563 -0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.086 13.252 -0.295 1.00 0.00 H new ATOM 126 N ALA A 9 53.111 10.641 -0.406 1.00 0.00 N ATOM 127 CA ALA A 9 51.751 10.170 -0.236 1.00 0.00 C ATOM 128 C ALA A 9 50.910 10.653 -1.402 1.00 0.00 C ATOM 129 O ALA A 9 50.125 11.577 -1.258 1.00 0.00 O ATOM 130 CB ALA A 9 51.178 10.671 1.084 1.00 0.00 C ATOM 0 H ALA A 9 53.803 9.897 -0.501 1.00 0.00 H new ATOM 0 HA ALA A 9 51.742 9.080 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.156 10.309 1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.788 10.302 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.180 11.761 1.091 1.00 0.00 H new ATOM 136 N ILE A 10 51.112 10.028 -2.566 1.00 0.00 N ATOM 137 CA ILE A 10 50.393 10.399 -3.792 1.00 0.00 C ATOM 138 C ILE A 10 50.303 11.928 -3.913 1.00 0.00 C ATOM 139 O ILE A 10 51.165 12.551 -4.533 1.00 0.00 O ATOM 140 CB ILE A 10 48.959 9.750 -3.870 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.410 9.483 -2.451 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.014 8.413 -4.639 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.046 8.773 -2.524 1.00 0.00 C ATOM 0 H ILE A 10 51.771 9.259 -2.687 1.00 0.00 H new ATOM 0 HA ILE A 10 50.963 10.005 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 10 48.303 10.447 -4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.116 8.870 -1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.308 10.424 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.016 7.978 -4.684 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.379 8.590 -5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.687 7.726 -4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.675 8.593 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.338 9.401 -3.065 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.158 7.822 -3.044 1.00 0.00 H new ATOM 155 N HIS A 11 49.275 12.530 -3.312 1.00 0.00 N ATOM 156 CA HIS A 11 49.105 13.989 -3.354 1.00 0.00 C ATOM 157 C HIS A 11 48.761 14.513 -1.963 1.00 0.00 C ATOM 158 O HIS A 11 47.920 15.400 -1.812 1.00 0.00 O ATOM 159 CB HIS A 11 47.988 14.362 -4.341 1.00 0.00 C ATOM 160 CG HIS A 11 48.081 15.824 -4.696 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.528 16.815 -3.901 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.662 16.474 -5.757 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.785 17.997 -4.490 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.474 17.846 -5.624 1.00 0.00 N ATOM 0 H HIS A 11 48.550 12.036 -2.792 1.00 0.00 H new ATOM 0 HA HIS A 11 50.039 14.443 -3.686 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.070 13.755 -5.242 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.015 14.148 -3.900 1.00 0.00 H new ATOM 0 HD1 HIS A 11 47.019 16.674 -3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.185 15.993 -6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.472 18.952 -4.094 1.00 0.00 H new ATOM 172 N GLY A 12 49.419 13.957 -0.949 1.00 0.00 N ATOM 173 CA GLY A 12 49.175 14.374 0.420 1.00 0.00 C ATOM 174 C GLY A 12 47.741 14.124 0.841 1.00 0.00 C ATOM 175 O GLY A 12 47.050 15.037 1.296 1.00 0.00 O ATOM 0 H GLY A 12 50.119 13.223 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.848 13.837 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.403 15.435 0.522 1.00 0.00 H new ATOM 179 N GLY A 13 47.288 12.883 0.687 1.00 0.00 N ATOM 180 CA GLY A 13 45.928 12.530 1.054 1.00 0.00 C ATOM 181 C GLY A 13 44.924 13.517 0.499 1.00 0.00 C ATOM 182 O GLY A 13 44.201 14.174 1.249 1.00 0.00 O ATOM 0 H GLY A 13 47.842 12.112 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.699 11.531 0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.842 12.495 2.140 1.00 0.00 H new ATOM 186 N ARG A 14 44.882 13.622 -0.826 1.00 0.00 N ATOM 187 CA ARG A 14 43.961 14.540 -1.490 1.00 0.00 C ATOM 188 C ARG A 14 43.673 14.055 -2.907 1.00 0.00 C ATOM 189 O ARG A 14 42.632 14.373 -3.481 1.00 0.00 O ATOM 190 CB ARG A 14 44.573 15.948 -1.526 1.00 0.00 C ATOM 191 CG ARG A 14 43.673 16.921 -2.312 1.00 0.00 C ATOM 192 CD ARG A 14 42.250 16.933 -1.734 1.00 0.00 C ATOM 193 NE ARG A 14 41.579 18.209 -2.112 1.00 0.00 N ATOM 194 CZ ARG A 14 40.297 18.357 -1.915 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.694 19.435 -2.336 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.620 17.429 -1.297 1.00 0.00 N ATOM 0 H ARG A 14 45.473 13.084 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 14 43.024 14.573 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.710 16.315 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.560 15.908 -1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.095 17.925 -2.274 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.642 16.628 -3.361 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.683 16.083 -2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.284 16.834 -0.649 1.00 0.00 H new ATOM 0 HE ARG A 14 42.122 18.967 -2.525 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.224 20.161 -2.818 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.692 19.552 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.092 16.587 -0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.618 17.545 -1.143 1.00 0.00 H new ATOM 210 N PHE A 15 44.600 13.281 -3.468 1.00 0.00 N ATOM 211 CA PHE A 15 44.420 12.760 -4.822 1.00 0.00 C ATOM 212 C PHE A 15 43.034 12.139 -4.975 1.00 0.00 C ATOM 213 O PHE A 15 42.280 12.497 -5.880 1.00 0.00 O ATOM 214 CB PHE A 15 45.484 11.703 -5.131 1.00 0.00 C ATOM 215 CG PHE A 15 45.466 11.378 -6.608 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.608 10.370 -7.098 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.307 12.084 -7.497 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.591 10.067 -8.477 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.289 11.780 -8.876 1.00 0.00 C ATOM 220 CZ PHE A 15 45.431 10.772 -9.366 1.00 0.00 C ATOM 0 H PHE A 15 45.471 13.004 -3.015 1.00 0.00 H new ATOM 0 HA PHE A 15 44.521 13.590 -5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.469 12.069 -4.841 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.295 10.802 -4.548 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.965 9.831 -6.418 1.00 0.00 H new ATOM 0 HD2 PHE A 15 46.963 12.856 -7.122 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.935 9.295 -8.852 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.932 12.319 -9.556 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.417 10.540 -10.421 1.00 0.00 H new ATOM 230 N ILE A 16 42.706 11.204 -4.083 1.00 0.00 N ATOM 231 CA ILE A 16 41.406 10.535 -4.127 1.00 0.00 C ATOM 232 C ILE A 16 40.338 11.403 -3.455 1.00 0.00 C ATOM 233 O ILE A 16 39.543 12.047 -4.139 1.00 0.00 O ATOM 234 CB ILE A 16 41.468 9.150 -3.434 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.791 8.461 -3.807 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.290 8.285 -3.903 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.857 7.054 -3.190 1.00 0.00 C ATOM 0 H ILE A 16 43.317 10.895 -3.327 1.00 0.00 H new ATOM 0 HA ILE A 16 41.141 10.386 -5.174 1.00 0.00 H new ATOM 0 HB ILE A 16 41.410 9.278 -2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.880 8.394 -4.891 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.631 9.059 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.336 7.312 -3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.352 8.777 -3.645 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.344 8.151 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.800 6.580 -3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.791 7.129 -2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.027 6.454 -3.564 1.00 0.00 H new ATOM 249 N HIS A 17 40.324 11.430 -2.120 1.00 0.00 N ATOM 250 CA HIS A 17 39.347 12.236 -1.398 1.00 0.00 C ATOM 251 C HIS A 17 39.674 12.217 0.085 1.00 0.00 C ATOM 252 O HIS A 17 38.996 11.553 0.869 1.00 0.00 O ATOM 253 CB HIS A 17 37.935 11.685 -1.620 1.00 0.00 C ATOM 254 CG HIS A 17 36.943 12.534 -0.874 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.353 12.116 0.308 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.426 13.781 -1.130 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.524 13.093 0.716 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.530 14.131 -0.124 1.00 0.00 N ATOM 0 H HIS A 17 40.970 10.909 -1.527 1.00 0.00 H new ATOM 0 HA HIS A 17 39.387 13.260 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.698 11.680 -2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.878 10.652 -1.276 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.677 14.396 -1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.926 13.044 1.614 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.993 14.995 -0.045 1.00 0.00 H new ATOM 266 N GLY A 18 40.729 12.927 0.465 1.00 0.00 N ATOM 267 CA GLY A 18 41.131 12.945 1.851 1.00 0.00 C ATOM 268 C GLY A 18 41.488 11.568 2.304 1.00 0.00 C ATOM 269 O GLY A 18 40.929 11.045 3.265 1.00 0.00 O ATOM 0 H GLY A 18 41.308 13.487 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.984 13.611 1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.322 13.340 2.466 1.00 0.00 H new ATOM 273 N MET A 19 42.415 10.976 1.579 1.00 0.00 N ATOM 274 CA MET A 19 42.881 9.632 1.855 1.00 0.00 C ATOM 275 C MET A 19 41.794 8.721 2.311 1.00 0.00 C ATOM 276 O MET A 19 42.064 7.720 2.978 1.00 0.00 O ATOM 277 CB MET A 19 44.041 9.663 2.874 1.00 0.00 C ATOM 278 CG MET A 19 44.978 8.463 2.668 1.00 0.00 C ATOM 279 SD MET A 19 46.129 8.352 4.060 1.00 0.00 S ATOM 280 CE MET A 19 46.965 6.833 3.543 1.00 0.00 C ATOM 0 H MET A 19 42.869 11.415 0.778 1.00 0.00 H new ATOM 0 HA MET A 19 43.246 9.224 0.913 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.602 10.591 2.766 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.641 9.649 3.888 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.397 7.544 2.588 1.00 0.00 H new ATOM 0 HG3 MET A 19 45.529 8.574 1.734 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.732 6.573 4.273 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.239 6.023 3.476 1.00 0.00 H new ATOM 0 HE3 MET A 19 47.429 6.987 2.569 1.00 0.00 H new ATOM 290 N ILE A 20 40.550 9.107 2.042 1.00 0.00 N ATOM 291 CA ILE A 20 39.434 8.347 2.560 1.00 0.00 C ATOM 292 C ILE A 20 39.638 8.287 4.079 1.00 0.00 C ATOM 293 O ILE A 20 38.827 7.735 4.822 1.00 0.00 O ATOM 294 CB ILE A 20 39.372 6.930 1.929 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.764 7.030 0.516 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.503 5.996 2.788 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.450 8.148 -0.284 1.00 0.00 C ATOM 0 H ILE A 20 40.300 9.922 1.482 1.00 0.00 H new ATOM 0 HA ILE A 20 38.482 8.816 2.312 1.00 0.00 H new ATOM 0 HB ILE A 20 40.382 6.523 1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.878 6.079 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.694 7.228 0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.470 5.007 2.331 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.930 5.920 3.788 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.492 6.398 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.010 8.206 -1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.313 9.100 0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 20 40.515 7.933 -0.370 1.00 0.00 H new ATOM 309 N GLN A 21 40.780 8.878 4.512 1.00 0.00 N ATOM 310 CA GLN A 21 41.155 8.907 5.924 1.00 0.00 C ATOM 311 C GLN A 21 41.800 10.242 6.308 1.00 0.00 C ATOM 312 O GLN A 21 41.842 10.582 7.490 1.00 0.00 O ATOM 313 CB GLN A 21 42.134 7.769 6.221 1.00 0.00 C ATOM 314 CG GLN A 21 41.412 6.426 6.093 1.00 0.00 C ATOM 315 CD GLN A 21 42.373 5.294 6.460 1.00 0.00 C ATOM 316 OE1 GLN A 21 42.581 5.011 7.623 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.972 4.629 5.510 1.00 0.00 N ATOM 0 H GLN A 21 41.448 9.337 3.893 1.00 0.00 H new ATOM 0 HA GLN A 21 40.246 8.785 6.513 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.975 7.809 5.529 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.543 7.880 7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.541 6.405 6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.048 6.292 5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 21 42.798 4.866 4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.614 3.872 5.744 1.00 0.00 H new ATOM 326 N ASN A 22 42.285 11.022 5.326 1.00 0.00 N ATOM 327 CA ASN A 22 42.883 12.313 5.643 1.00 0.00 C ATOM 328 C ASN A 22 41.762 13.323 5.718 1.00 0.00 C ATOM 329 O ASN A 22 41.768 14.213 6.566 1.00 0.00 O ATOM 330 CB ASN A 22 43.911 12.721 4.583 1.00 0.00 C ATOM 331 CG ASN A 22 44.416 14.137 4.873 1.00 0.00 C ATOM 332 OD1 ASN A 22 44.468 14.557 6.107 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 44.767 14.867 3.968 1.00 0.00 N flip ATOM 0 H ASN A 22 42.272 10.783 4.335 1.00 0.00 H new ATOM 0 HA ASN A 22 43.415 12.259 6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.745 12.020 4.583 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.461 12.681 3.591 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.726 14.539 3.003 1.00 0.00 H new ATOM 0 HD22 ASN A 22 45.102 15.808 4.173 1.00 0.00 H new