USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.0041) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.1 K(o=1.1,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.189 -2.378 1.555 1.00 0.00 N ATOM 47 CA LEU A 3 11.776 -1.157 2.221 1.00 0.00 C ATOM 48 C LEU A 3 10.790 -0.393 1.362 1.00 0.00 C ATOM 49 O LEU A 3 9.675 -0.095 1.778 1.00 0.00 O ATOM 50 CB LEU A 3 13.000 -0.280 2.501 1.00 0.00 C ATOM 51 CG LEU A 3 12.704 1.130 3.021 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.905 1.073 4.311 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.999 1.903 3.230 1.00 0.00 C ATOM 0 HA LEU A 3 11.293 -1.420 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.631 -0.791 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.580 -0.194 1.582 1.00 0.00 H new ATOM 0 HG LEU A 3 12.106 1.650 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.707 2.086 4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.960 0.560 4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.474 0.532 5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.770 2.903 3.600 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.621 1.381 3.957 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.534 1.980 2.283 1.00 0.00 H new ATOM 65 N ILE A 4 11.203 -0.116 0.144 1.00 0.00 N ATOM 66 CA ILE A 4 10.434 0.719 -0.760 1.00 0.00 C ATOM 67 C ILE A 4 9.137 0.036 -1.174 1.00 0.00 C ATOM 68 O ILE A 4 8.116 0.688 -1.377 1.00 0.00 O ATOM 69 CB ILE A 4 11.278 1.084 -1.990 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.440 1.979 -1.553 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.440 1.759 -3.065 1.00 0.00 C ATOM 72 CD1 ILE A 4 12.014 3.350 -1.061 1.00 0.00 C ATOM 0 H ILE A 4 12.079 -0.461 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 4 10.168 1.636 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 4 11.673 0.168 -2.430 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.994 1.476 -0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.125 2.102 -2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.072 2.002 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.644 1.085 -3.382 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.003 2.674 -2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.895 3.922 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.487 3.875 -1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.354 3.239 -0.201 1.00 0.00 H new ATOM 84 N HIS A 5 9.171 -1.285 -1.246 1.00 0.00 N ATOM 85 CA HIS A 5 7.997 -2.055 -1.647 1.00 0.00 C ATOM 86 C HIS A 5 7.044 -2.190 -0.471 1.00 0.00 C ATOM 87 O HIS A 5 5.858 -2.470 -0.641 1.00 0.00 O ATOM 88 CB HIS A 5 8.401 -3.434 -2.178 1.00 0.00 C ATOM 89 CG HIS A 5 9.374 -3.365 -3.314 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.059 -3.692 -4.613 1.00 0.00 N ATOM 91 CD2 HIS A 5 10.669 -2.983 -3.330 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.120 -3.510 -5.377 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.110 -3.082 -4.621 1.00 0.00 N ATOM 0 H HIS A 5 9.994 -1.848 -1.033 1.00 0.00 H new ATOM 0 HA HIS A 5 7.491 -1.525 -2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.840 -4.015 -1.367 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.508 -3.967 -2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.250 -2.659 -2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.168 -3.683 -6.442 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.051 -2.861 -4.945 1.00 0.00 H new ATOM 102 N ALA A 6 7.574 -1.960 0.721 1.00 0.00 N ATOM 103 CA ALA A 6 6.776 -1.960 1.926 1.00 0.00 C ATOM 104 C ALA A 6 6.165 -0.589 2.099 1.00 0.00 C ATOM 105 O ALA A 6 5.054 -0.442 2.594 1.00 0.00 O ATOM 106 CB ALA A 6 7.638 -2.313 3.124 1.00 0.00 C ATOM 0 H ALA A 6 8.564 -1.770 0.874 1.00 0.00 H new ATOM 0 HA ALA A 6 5.985 -2.706 1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.026 -2.310 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.070 -3.304 2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.438 -1.579 3.226 1.00 0.00 H new ATOM 112 N VAL A 7 6.926 0.410 1.678 1.00 0.00 N ATOM 113 CA VAL A 7 6.481 1.789 1.672 1.00 0.00 C ATOM 114 C VAL A 7 5.367 1.994 0.664 1.00 0.00 C ATOM 115 O VAL A 7 4.255 2.371 1.018 1.00 0.00 O ATOM 116 CB VAL A 7 7.651 2.739 1.335 1.00 0.00 C ATOM 117 CG1 VAL A 7 7.152 4.135 0.976 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.622 2.796 2.495 1.00 0.00 C ATOM 0 H VAL A 7 7.876 0.282 1.329 1.00 0.00 H new ATOM 0 HA VAL A 7 6.106 2.018 2.670 1.00 0.00 H new ATOM 0 HB VAL A 7 8.169 2.345 0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.002 4.777 0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.496 4.075 0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.601 4.552 1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.444 3.468 2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.107 3.163 3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.015 1.798 2.690 1.00 0.00 H new ATOM 128 N ARG A 8 5.668 1.730 -0.591 1.00 0.00 N ATOM 129 CA ARG A 8 4.710 1.937 -1.658 1.00 0.00 C ATOM 130 C ARG A 8 3.534 0.985 -1.505 1.00 0.00 C ATOM 131 O ARG A 8 2.388 1.354 -1.745 1.00 0.00 O ATOM 132 CB ARG A 8 5.398 1.766 -3.004 1.00 0.00 C ATOM 133 CG ARG A 8 6.524 2.765 -3.220 1.00 0.00 C ATOM 134 CD ARG A 8 7.220 2.535 -4.552 1.00 0.00 C ATOM 135 NE ARG A 8 6.308 2.692 -5.682 1.00 0.00 N ATOM 136 CZ ARG A 8 6.327 1.928 -6.773 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.196 0.928 -6.879 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.466 2.161 -7.754 1.00 0.00 N ATOM 0 H ARG A 8 6.572 1.370 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 8 4.318 2.953 -1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.797 0.754 -3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.662 1.877 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.125 3.779 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.248 2.681 -2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.048 3.237 -4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.648 1.533 -4.569 1.00 0.00 H new ATOM 0 HE ARG A 8 5.611 3.435 -5.632 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.854 0.742 -6.122 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.205 0.347 -7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.793 2.923 -7.671 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.477 1.579 -8.591 1.00 0.00 H new ATOM 152 N GLY A 9 3.820 -0.227 -1.054 1.00 0.00 N ATOM 153 CA GLY A 9 2.766 -1.182 -0.783 1.00 0.00 C ATOM 154 C GLY A 9 2.015 -0.848 0.487 1.00 0.00 C ATOM 155 O GLY A 9 1.072 -1.540 0.861 1.00 0.00 O ATOM 0 H GLY A 9 4.764 -0.567 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.070 -1.202 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.194 -2.181 -0.700 1.00 0.00 H new ATOM 159 N TYR A 10 2.447 0.205 1.161 1.00 0.00 N ATOM 160 CA TYR A 10 1.768 0.696 2.341 1.00 0.00 C ATOM 161 C TYR A 10 0.715 1.730 1.950 1.00 0.00 C ATOM 162 O TYR A 10 -0.478 1.516 2.167 1.00 0.00 O ATOM 163 CB TYR A 10 2.793 1.281 3.328 1.00 0.00 C ATOM 164 CG TYR A 10 2.297 2.443 4.153 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.807 3.711 3.933 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.326 2.283 5.134 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.370 4.791 4.661 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.882 3.364 5.872 1.00 0.00 C ATOM 169 CZ TYR A 10 1.406 4.615 5.630 1.00 0.00 C ATOM 170 OH TYR A 10 0.959 5.697 6.356 1.00 0.00 O ATOM 0 H TYR A 10 3.276 0.740 0.904 1.00 0.00 H new ATOM 0 HA TYR A 10 1.256 -0.130 2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.117 0.489 4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.671 1.602 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.563 3.854 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.914 1.303 5.322 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.780 5.773 4.475 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.129 3.229 6.634 1.00 0.00 H new ATOM 0 HH TYR A 10 0.279 5.402 6.997 1.00 0.00 H new ATOM 180 N TRP A 11 1.140 2.831 1.338 1.00 0.00 N ATOM 181 CA TRP A 11 0.212 3.920 1.050 1.00 0.00 C ATOM 182 C TRP A 11 -0.670 3.615 -0.152 1.00 0.00 C ATOM 183 O TRP A 11 -1.846 3.961 -0.146 1.00 0.00 O ATOM 184 CB TRP A 11 0.930 5.274 0.896 1.00 0.00 C ATOM 185 CG TRP A 11 2.015 5.328 -0.140 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.291 4.870 -0.014 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.931 5.920 -1.442 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.000 5.118 -1.161 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.190 5.762 -2.052 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.914 6.558 -2.157 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.459 6.220 -3.336 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.184 7.014 -3.432 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.447 6.842 -4.011 1.00 0.00 C ATOM 0 H TRP A 11 2.101 2.992 1.037 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.442 4.005 1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.185 6.032 0.654 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.361 5.546 1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.688 4.381 0.864 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.974 4.863 -1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.065 6.692 -1.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.433 6.089 -3.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.407 7.512 -3.993 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.625 7.208 -5.011 1.00 0.00 H new ATOM 204 N LEU A 12 -0.137 2.931 -1.155 1.00 0.00 N ATOM 205 CA LEU A 12 -0.941 2.570 -2.319 1.00 0.00 C ATOM 206 C LEU A 12 -2.041 1.600 -1.917 1.00 0.00 C ATOM 207 O LEU A 12 -3.175 1.701 -2.385 1.00 0.00 O ATOM 208 CB LEU A 12 -0.071 1.945 -3.413 1.00 0.00 C ATOM 209 CG LEU A 12 0.945 2.889 -4.056 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.840 2.128 -5.022 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.232 4.021 -4.777 1.00 0.00 C ATOM 0 H LEU A 12 0.833 2.618 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.392 3.480 -2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.464 1.096 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.723 1.553 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 12 1.568 3.315 -3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.558 2.815 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.375 1.346 -4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.230 1.677 -5.805 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.968 4.685 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.412 3.609 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.373 4.582 -4.065 1.00 0.00 H new ATOM 223 N THR A 13 -1.698 0.694 -1.012 1.00 0.00 N ATOM 224 CA THR A 13 -2.610 -0.344 -0.564 1.00 0.00 C ATOM 225 C THR A 13 -3.582 0.181 0.506 1.00 0.00 C ATOM 226 O THR A 13 -4.586 -0.463 0.820 1.00 0.00 O ATOM 227 CB THR A 13 -1.801 -1.565 -0.047 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.081 -2.721 -0.845 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.074 -1.877 1.420 1.00 0.00 C ATOM 0 H THR A 13 -0.780 0.660 -0.569 1.00 0.00 H new ATOM 0 HA THR A 13 -3.218 -0.662 -1.411 1.00 0.00 H new ATOM 0 HB THR A 13 -0.747 -1.299 -0.132 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.564 -3.483 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.481 -2.739 1.725 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.804 -1.016 2.031 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.133 -2.099 1.554 1.00 0.00 H new ATOM 237 N ASN A 14 -3.296 1.356 1.054 1.00 0.00 N ATOM 238 CA ASN A 14 -4.161 1.941 2.078 1.00 0.00 C ATOM 239 C ASN A 14 -5.063 3.039 1.529 1.00 0.00 C ATOM 240 O ASN A 14 -6.237 3.115 1.888 1.00 0.00 O ATOM 241 CB ASN A 14 -3.341 2.501 3.225 1.00 0.00 C ATOM 242 CG ASN A 14 -3.138 1.500 4.346 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.961 1.399 5.258 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.041 0.762 4.295 1.00 0.00 N ATOM 0 H ASN A 14 -2.481 1.920 0.812 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.795 1.130 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.369 2.820 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.836 3.387 3.621 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.852 0.079 5.028 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.385 0.876 3.523 1.00 0.00 H new