USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 NoAdj-H: A 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 45:sc= 0.205 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.468) USER MOD Single : A 12 THR OG1 : rot 31:sc= 0.119 USER MOD Single : A 13 THR OG1 : rot 35:sc= 0.77 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.503 -7.473 -9.408 1.00 0.00 C HETATM 2 O ACE A 1 -1.701 -6.628 -9.815 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.295 -8.951 -9.720 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.199 -9.509 -8.789 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.149 -9.328 -10.283 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.388 -9.074 -10.312 1.00 0.00 H new ATOM 7 N ILE A 2 -3.584 -7.186 -8.670 1.00 0.00 N ATOM 8 CA ILE A 2 -3.945 -5.792 -8.265 1.00 0.00 C ATOM 9 C ILE A 2 -3.228 -5.502 -6.910 1.00 0.00 C ATOM 10 O ILE A 2 -3.500 -6.169 -5.905 1.00 0.00 O ATOM 11 CB ILE A 2 -5.501 -5.557 -8.196 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.316 -6.025 -9.443 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.866 -4.085 -7.867 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.940 -5.401 -10.801 1.00 0.00 C ATOM 0 H ILE A 2 -4.236 -7.894 -8.333 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.606 -5.086 -9.023 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.801 -6.208 -7.375 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.214 -7.107 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.370 -5.818 -9.256 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.950 -3.978 -7.832 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.443 -3.813 -6.900 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.462 -3.429 -8.638 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.582 -5.812 -11.580 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.073 -4.320 -10.754 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.899 -5.629 -11.030 1.00 0.00 H new ATOM 26 N TRP A 3 -2.311 -4.518 -6.906 1.00 0.00 N ATOM 27 CA TRP A 3 -1.538 -4.128 -5.694 1.00 0.00 C ATOM 28 C TRP A 3 -1.339 -2.588 -5.727 1.00 0.00 C ATOM 29 O TRP A 3 -0.635 -2.061 -6.597 1.00 0.00 O ATOM 30 CB TRP A 3 -0.164 -4.858 -5.615 1.00 0.00 C ATOM 31 CG TRP A 3 -0.243 -6.365 -5.338 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.185 -7.390 -6.308 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.423 -7.010 -4.128 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.332 -8.664 -5.730 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.473 -8.404 -4.377 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.548 -6.510 -2.808 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.644 -9.311 -3.303 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.706 -7.423 -1.764 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.756 -8.802 -2.007 1.00 0.00 C ATOM 0 H TRP A 3 -2.080 -3.968 -7.733 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.095 -4.424 -4.805 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.366 -4.704 -6.555 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.434 -4.391 -4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.045 -7.217 -7.365 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.334 -9.570 -6.199 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.522 -5.448 -2.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.687 -10.375 -3.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.791 -7.060 -0.750 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.883 -9.483 -1.178 1.00 0.00 H new ATOM 50 N GLY A 4 -1.955 -1.874 -4.768 1.00 0.00 N ATOM 51 CA GLY A 4 -1.850 -0.399 -4.677 1.00 0.00 C ATOM 52 C GLY A 4 -0.680 0.050 -3.783 1.00 0.00 C ATOM 53 O GLY A 4 -0.855 0.182 -2.569 1.00 0.00 O ATOM 0 H GLY A 4 -2.534 -2.293 -4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.720 0.016 -5.677 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.782 0.006 -4.282 1.00 0.00 H new HETATM 57 N DAB A 5 0.493 0.287 -4.401 1.00 0.00 N HETATM 58 CA DAB A 5 1.721 0.722 -3.682 1.00 0.00 C HETATM 59 C DAB A 5 2.029 2.205 -4.022 1.00 0.00 C HETATM 60 O DAB A 5 2.250 2.552 -5.188 1.00 0.00 O HETATM 61 CB DAB A 5 2.922 -0.213 -4.032 1.00 0.00 C HETATM 62 CG DAB A 5 3.840 -0.559 -2.830 1.00 0.00 C HETATM 63 ND DAB A 5 3.206 -1.446 -1.824 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.745 -1.038 -3.203 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.147 0.366 -2.342 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.533 -1.140 -4.455 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.523 0.263 -4.807 1.00 0.00 H new HETATM 0 HA DAB A 5 1.556 0.647 -2.607 1.00 0.00 H new ATOM 71 N SER A 6 2.042 3.070 -2.993 1.00 0.00 N ATOM 72 CA SER A 6 2.310 4.527 -3.159 1.00 0.00 C ATOM 73 C SER A 6 2.720 5.172 -1.799 1.00 0.00 C ATOM 74 O SER A 6 1.903 5.816 -1.131 1.00 0.00 O ATOM 75 CB SER A 6 1.108 5.249 -3.829 1.00 0.00 C ATOM 76 OG SER A 6 -0.100 5.110 -3.085 1.00 0.00 O ATOM 0 H SER A 6 1.870 2.792 -2.027 1.00 0.00 H new ATOM 0 HA SER A 6 3.156 4.649 -3.835 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.342 6.308 -3.941 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.961 4.847 -4.832 1.00 0.00 H new ATOM 0 HG SER A 6 0.080 5.271 -2.135 1.00 0.00 H new ATOM 82 N GLY A 7 3.992 5.004 -1.385 1.00 0.00 N ATOM 83 CA GLY A 7 4.485 5.580 -0.112 1.00 0.00 C ATOM 84 C GLY A 7 5.788 4.918 0.358 1.00 0.00 C ATOM 85 O GLY A 7 6.875 5.343 -0.045 1.00 0.00 O ATOM 0 H GLY A 7 4.694 4.479 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.648 6.650 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.722 5.463 0.657 1.00 0.00 H new ATOM 89 N LYS A 8 5.667 3.896 1.225 1.00 0.00 N ATOM 90 CA LYS A 8 6.836 3.155 1.775 1.00 0.00 C ATOM 91 C LYS A 8 6.521 1.629 1.773 1.00 0.00 C ATOM 92 O LYS A 8 6.976 0.933 0.860 1.00 0.00 O ATOM 93 CB LYS A 8 7.277 3.778 3.133 1.00 0.00 C ATOM 94 CG LYS A 8 8.603 3.214 3.698 1.00 0.00 C ATOM 95 CD LYS A 8 9.116 3.877 4.996 1.00 0.00 C ATOM 96 CE LYS A 8 8.409 3.477 6.309 1.00 0.00 C ATOM 97 NZ LYS A 8 7.139 4.200 6.534 1.00 0.00 N ATOM 0 H LYS A 8 4.768 3.557 1.567 1.00 0.00 H new ATOM 0 HA LYS A 8 7.720 3.258 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.380 4.856 3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.487 3.616 3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.473 2.148 3.884 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.373 3.312 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.177 3.648 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.033 4.958 4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.211 2.405 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.080 3.666 7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.924 4.215 7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.228 5.175 6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.371 3.719 6.025 1.00 0.00 H new ATOM 111 N LEU A 9 5.775 1.107 2.770 1.00 0.00 N ATOM 112 CA LEU A 9 5.416 -0.340 2.850 1.00 0.00 C ATOM 113 C LEU A 9 3.886 -0.503 3.125 1.00 0.00 C ATOM 114 O LEU A 9 3.466 -1.070 4.140 1.00 0.00 O ATOM 115 CB LEU A 9 6.312 -1.070 3.901 1.00 0.00 C ATOM 116 CG LEU A 9 7.829 -1.215 3.586 1.00 0.00 C ATOM 117 CD1 LEU A 9 8.592 -1.724 4.823 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.109 -2.141 2.385 1.00 0.00 C ATOM 0 H LEU A 9 5.404 1.664 3.539 1.00 0.00 H new ATOM 0 HA LEU A 9 5.615 -0.819 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.216 -0.540 4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.904 -2.070 4.052 1.00 0.00 H new ATOM 0 HG LEU A 9 8.183 -0.220 3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.651 -1.819 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.468 -1.017 5.643 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.198 -2.696 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.184 -2.202 2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.718 -3.137 2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.623 -1.740 1.495 1.00 0.00 H new ATOM 130 N ILE A 10 3.057 -0.009 2.185 1.00 0.00 N ATOM 131 CA ILE A 10 1.570 -0.087 2.262 1.00 0.00 C ATOM 132 C ILE A 10 1.072 -0.557 0.862 1.00 0.00 C ATOM 133 O ILE A 10 0.712 0.230 -0.017 1.00 0.00 O ATOM 134 CB ILE A 10 0.883 1.213 2.819 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.461 2.596 2.395 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.811 1.175 4.366 1.00 0.00 C ATOM 137 CD1 ILE A 10 1.370 2.947 0.906 1.00 0.00 C ATOM 0 H ILE A 10 3.393 0.459 1.344 1.00 0.00 H new ATOM 0 HA ILE A 10 1.266 -0.816 3.014 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.095 1.166 2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.943 3.370 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.509 2.633 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.332 2.084 4.730 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.231 0.308 4.682 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.819 1.107 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.805 3.932 0.737 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.916 2.205 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.325 2.954 0.597 1.00 0.00 H new ATOM 149 N ASP A 11 1.073 -1.884 0.672 1.00 0.00 N ATOM 150 CA ASP A 11 0.653 -2.541 -0.593 1.00 0.00 C ATOM 151 C ASP A 11 -0.673 -3.308 -0.342 1.00 0.00 C ATOM 152 O ASP A 11 -0.677 -4.520 -0.110 1.00 0.00 O ATOM 153 CB ASP A 11 1.840 -3.407 -1.130 1.00 0.00 C ATOM 154 CG ASP A 11 2.833 -2.712 -2.096 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.211 -3.316 -3.104 1.00 0.00 O ATOM 0 H ASP A 11 1.366 -2.544 1.392 1.00 0.00 H new ATOM 0 HA ASP A 11 0.432 -1.825 -1.385 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.403 -3.779 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.423 -4.276 -1.639 1.00 0.00 H new ATOM 160 N THR A 12 -1.803 -2.574 -0.387 1.00 0.00 N ATOM 161 CA THR A 12 -3.160 -3.158 -0.187 1.00 0.00 C ATOM 162 C THR A 12 -3.681 -3.738 -1.535 1.00 0.00 C ATOM 163 O THR A 12 -3.764 -3.017 -2.536 1.00 0.00 O ATOM 164 CB THR A 12 -4.160 -2.112 0.394 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.248 -0.957 -0.439 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.840 -1.649 1.827 1.00 0.00 C ATOM 0 H THR A 12 -1.810 -1.569 -0.561 1.00 0.00 H new ATOM 0 HA THR A 12 -3.084 -3.963 0.544 1.00 0.00 H new ATOM 0 HB THR A 12 -5.111 -2.643 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.092 -1.214 -1.372 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.586 -0.923 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.855 -2.507 2.499 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.852 -1.188 1.848 1.00 0.00 H new ATOM 174 N THR A 13 -4.050 -5.034 -1.550 1.00 0.00 N ATOM 175 CA THR A 13 -4.559 -5.716 -2.778 1.00 0.00 C ATOM 176 C THR A 13 -5.912 -5.180 -3.355 1.00 0.00 C ATOM 177 O THR A 13 -5.992 -4.942 -4.563 1.00 0.00 O ATOM 178 CB THR A 13 -4.487 -7.267 -2.635 1.00 0.00 C ATOM 179 OG1 THR A 13 -4.705 -7.875 -3.905 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.447 -7.922 -1.625 1.00 0.00 C ATOM 0 H THR A 13 -4.009 -5.638 -0.729 1.00 0.00 H new ATOM 0 HA THR A 13 -3.866 -5.432 -3.570 1.00 0.00 H new ATOM 0 HB THR A 13 -3.487 -7.440 -2.237 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.308 -7.318 -4.607 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.294 -9.001 -1.624 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.251 -7.527 -0.628 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.477 -7.702 -1.906 1.00 0.00 H new ATOM 188 N ALA A 14 -6.951 -4.981 -2.517 1.00 0.00 N ATOM 189 CA ALA A 14 -8.267 -4.472 -2.968 1.00 0.00 C ATOM 190 C ALA A 14 -8.268 -2.924 -2.996 1.00 0.00 C ATOM 191 O ALA A 14 -8.656 -2.212 -2.068 1.00 0.00 O ATOM 192 CB ALA A 14 -9.359 -5.063 -2.057 1.00 0.00 C ATOM 193 OXT ALA A 14 -7.761 -2.433 -4.173 1.00 0.00 O ATOM 0 H ALA A 14 -6.904 -5.167 -1.515 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.475 -4.789 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.335 -4.698 -2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.339 -6.151 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.177 -4.759 -1.026 1.00 0.00 H new TER 200 ALA A 14