USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (34 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 1 DPN H2 : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 1 DPN H : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 2 BE2HN22 : A 2 BE2 N2 : A 1 DPN C :(H bumps) USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 9 ORN H2 : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD NoAdj-H: A 9 ORN H : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Single : A 5 ASN : amide:sc= 0.993 K(o=0.99,f=-8.1!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 2.145 -5.029 -2.422 1.00 0.00 N HETATM 2 CA DPN A 1 3.451 -5.743 -2.456 1.00 0.00 C HETATM 3 C DPN A 1 4.378 -5.145 -3.519 1.00 0.00 C HETATM 4 O DPN A 1 4.914 -5.878 -4.338 1.00 0.00 O HETATM 5 CB DPN A 1 4.179 -5.911 -1.091 1.00 0.00 C HETATM 6 CG DPN A 1 5.529 -5.228 -1.026 1.00 0.00 C HETATM 7 CD1 DPN A 1 5.671 -3.950 -0.449 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.679 -5.873 -1.537 1.00 0.00 C HETATM 9 CE1 DPN A 1 6.935 -3.314 -0.392 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.944 -5.243 -1.490 1.00 0.00 C HETATM 11 CZ DPN A 1 8.075 -3.963 -0.916 1.00 0.00 C HETATM 0 HZ DPN A 1 9.050 -3.477 -0.877 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.819 -5.748 -1.898 1.00 0.00 H new HETATM 0 HE1 DPN A 1 7.028 -2.325 0.056 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.589 -6.868 -1.973 1.00 0.00 H new HETATM 0 HD1 DPN A 1 4.796 -3.444 -0.041 1.00 0.00 H new HETATM 0 HB3 DPN A 1 3.543 -5.513 -0.300 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.311 -6.974 -0.889 1.00 0.00 H new HETATM 0 HA DPN A 1 3.189 -6.764 -2.732 1.00 0.00 H new HETATM 21 C BE2 A 2 4.984 -1.079 -2.566 1.00 0.00 C HETATM 22 O1 BE2 A 2 4.019 -1.624 -2.062 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.602 -1.574 -3.855 1.00 0.00 C HETATM 24 C2 BE2 A 2 5.358 -2.911 -4.294 1.00 0.00 C HETATM 25 C3 BE2 A 2 5.943 -3.352 -5.503 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.536 -3.774 -3.485 1.00 0.00 N HETATM 27 C4 BE2 A 2 6.760 -2.487 -6.260 1.00 0.00 C HETATM 28 C5 BE2 A 2 6.998 -1.177 -5.816 1.00 0.00 C HETATM 29 C6 BE2 A 2 6.430 -0.728 -4.622 1.00 0.00 C HETATM 0 HN21 BE2 A 2 4.138 -3.428 -2.612 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.629 0.287 -4.279 1.00 0.00 H new HETATM 0 H5 BE2 A 2 7.627 -0.509 -6.404 1.00 0.00 H new HETATM 0 H4 BE2 A 2 7.207 -2.836 -7.191 1.00 0.00 H new HETATM 0 H3 BE2 A 2 5.761 -4.368 -5.853 1.00 0.00 H new ATOM 35 N PHE A 3 5.554 0.041 -1.993 1.00 0.00 N ATOM 36 CA PHE A 3 5.086 0.568 -0.735 1.00 0.00 C ATOM 37 C PHE A 3 4.008 1.615 -0.967 1.00 0.00 C ATOM 38 O PHE A 3 4.315 2.731 -1.369 1.00 0.00 O ATOM 39 CB PHE A 3 6.235 1.155 0.088 1.00 0.00 C ATOM 40 CG PHE A 3 5.859 1.458 1.516 1.00 0.00 C ATOM 41 CD1 PHE A 3 5.400 2.736 1.886 1.00 0.00 C ATOM 42 CD2 PHE A 3 5.959 0.462 2.507 1.00 0.00 C ATOM 43 CE1 PHE A 3 5.043 3.025 3.227 1.00 0.00 C ATOM 44 CE2 PHE A 3 5.602 0.737 3.858 1.00 0.00 C ATOM 45 CZ PHE A 3 5.148 2.025 4.215 1.00 0.00 C ATOM 0 H PHE A 3 6.327 0.562 -2.407 1.00 0.00 H new ATOM 0 HA PHE A 3 4.658 -0.257 -0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.071 0.455 0.081 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.583 2.071 -0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.318 3.509 1.136 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.311 -0.523 2.239 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.691 4.011 3.492 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.678 -0.037 4.607 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.883 2.243 5.239 1.00 0.00 H new HETATM 55 N DPN A 4 2.767 1.190 -0.717 1.00 0.00 N HETATM 56 CA DPN A 4 1.520 1.962 -0.924 1.00 0.00 C HETATM 57 C DPN A 4 1.287 2.892 0.261 1.00 0.00 C HETATM 58 O DPN A 4 2.192 3.577 0.707 1.00 0.00 O HETATM 59 CB DPN A 4 1.469 2.735 -2.268 1.00 0.00 C HETATM 60 CG DPN A 4 1.566 1.849 -3.491 1.00 0.00 C HETATM 61 CD1 DPN A 4 0.400 1.372 -4.115 1.00 0.00 C HETATM 62 CD2 DPN A 4 2.820 1.495 -4.031 1.00 0.00 C HETATM 63 CE1 DPN A 4 0.481 0.557 -5.275 1.00 0.00 C HETATM 64 CE2 DPN A 4 2.911 0.661 -5.178 1.00 0.00 C HETATM 65 CZ DPN A 4 1.739 0.193 -5.798 1.00 0.00 C HETATM 0 HZ DPN A 4 1.802 -0.447 -6.678 1.00 0.00 H new HETATM 0 HE2 DPN A 4 3.887 0.385 -5.576 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -0.431 0.212 -5.762 1.00 0.00 H new HETATM 0 HD2 DPN A 4 3.731 1.866 -3.562 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -0.576 1.630 -3.704 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.539 3.301 -2.315 1.00 0.00 H new HETATM 0 HB2 DPN A 4 2.284 3.459 -2.290 1.00 0.00 H new HETATM 0 HA DPN A 4 0.709 1.236 -0.987 1.00 0.00 H new ATOM 75 N ASN A 5 0.064 2.923 0.775 1.00 0.00 N ATOM 76 CA ASN A 5 -0.274 3.819 1.883 1.00 0.00 C ATOM 77 C ASN A 5 -1.016 3.072 2.993 1.00 0.00 C ATOM 78 O ASN A 5 -1.158 1.855 2.952 1.00 0.00 O ATOM 79 CB ASN A 5 -1.065 5.035 1.362 1.00 0.00 C ATOM 80 CG ASN A 5 -2.415 4.662 0.793 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.304 4.275 1.526 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.573 4.782 -0.495 1.00 0.00 N ATOM 0 H ASN A 5 -0.709 2.343 0.448 1.00 0.00 H new ATOM 0 HA ASN A 5 0.649 4.193 2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.204 5.747 2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.480 5.540 0.593 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.469 4.547 -0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.801 5.111 -1.075 1.00 0.00 H new ATOM 89 N GLN A 6 -1.479 3.815 3.993 1.00 0.00 N ATOM 90 CA GLN A 6 -2.111 3.239 5.186 1.00 0.00 C ATOM 91 C GLN A 6 -3.359 2.407 4.905 1.00 0.00 C ATOM 92 O GLN A 6 -3.611 1.411 5.588 1.00 0.00 O ATOM 93 CB GLN A 6 -2.497 4.353 6.157 1.00 0.00 C ATOM 94 CG GLN A 6 -1.313 5.128 6.719 1.00 0.00 C ATOM 95 CD GLN A 6 -1.731 6.265 7.591 1.00 0.00 C ATOM 96 OE1 GLN A 6 -2.867 6.692 7.581 1.00 0.00 O ATOM 97 NE2 GLN A 6 -0.813 6.776 8.339 1.00 0.00 N ATOM 0 H GLN A 6 -1.429 4.834 4.004 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.364 2.566 5.607 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.164 5.049 5.648 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.059 3.920 6.984 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.679 4.451 7.291 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.710 5.510 5.895 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.132 6.391 8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.032 7.565 8.948 1.00 0.00 H new ATOM 106 N TYR A 7 -4.126 2.799 3.907 1.00 0.00 N ATOM 107 CA TYR A 7 -5.380 2.126 3.595 1.00 0.00 C ATOM 108 C TYR A 7 -5.259 1.218 2.378 1.00 0.00 C ATOM 109 O TYR A 7 -5.825 0.131 2.349 1.00 0.00 O ATOM 110 CB TYR A 7 -6.467 3.171 3.361 1.00 0.00 C ATOM 111 CG TYR A 7 -6.697 4.055 4.571 1.00 0.00 C ATOM 112 CD1 TYR A 7 -6.126 5.342 4.649 1.00 0.00 C ATOM 113 CD2 TYR A 7 -7.486 3.610 5.653 1.00 0.00 C ATOM 114 CE1 TYR A 7 -6.342 6.167 5.778 1.00 0.00 C ATOM 115 CE2 TYR A 7 -7.711 4.437 6.780 1.00 0.00 C ATOM 116 CZ TYR A 7 -7.133 5.708 6.830 1.00 0.00 C ATOM 117 OH TYR A 7 -7.346 6.507 7.918 1.00 0.00 O ATOM 0 H TYR A 7 -3.905 3.583 3.293 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.642 1.493 4.443 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.191 3.792 2.509 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.399 2.669 3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.515 5.703 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.925 2.624 5.621 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.895 7.149 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.326 4.087 7.596 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.920 6.039 8.560 1.00 0.00 H new ATOM 127 N VAL A 8 -4.513 1.662 1.379 1.00 0.00 N ATOM 128 CA VAL A 8 -4.331 0.892 0.150 1.00 0.00 C ATOM 129 C VAL A 8 -2.925 0.324 0.144 1.00 0.00 C ATOM 130 O VAL A 8 -1.929 1.032 -0.088 1.00 0.00 O ATOM 131 CB VAL A 8 -4.612 1.748 -1.099 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.428 0.931 -2.380 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.044 2.279 -1.025 1.00 0.00 C ATOM 0 H VAL A 8 -4.020 2.555 1.392 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.049 0.072 0.120 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.904 2.577 -1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.633 1.561 -3.246 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.403 0.563 -2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.117 0.086 -2.375 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.253 2.887 -1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.741 1.442 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.161 2.888 -0.128 1.00 0.00 H new HETATM 143 N ORN A 9 -2.870 -0.972 0.430 1.00 0.00 N HETATM 144 CA ORN A 9 -1.652 -1.695 0.832 1.00 0.00 C HETATM 145 CB ORN A 9 -1.902 -2.379 2.196 1.00 0.00 C HETATM 146 CG ORN A 9 -2.073 -1.364 3.357 1.00 0.00 C HETATM 147 CD ORN A 9 -2.537 -2.090 4.624 1.00 0.00 C HETATM 148 NE ORN A 9 -2.547 -1.192 5.796 1.00 0.00 N HETATM 149 C ORN A 9 -1.293 -2.738 -0.247 1.00 0.00 C HETATM 150 O ORN A 9 -2.128 -3.588 -0.583 1.00 0.00 O HETATM 0 HG3 ORN A 9 -1.129 -0.853 3.546 1.00 0.00 H new HETATM 0 HG2 ORN A 9 -2.799 -0.600 3.079 1.00 0.00 H new HETATM 0 HE2 ORN A 9 -2.836 -1.547 6.708 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -2.265 -0.217 5.694 1.00 0.00 H new HETATM 0 HD3 ORN A 9 -3.537 -2.494 4.466 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -1.879 -2.937 4.820 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -2.796 -2.999 2.128 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -1.069 -3.044 2.421 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.817 -1.002 0.932 1.00 0.00 H new ATOM 162 N LEU A 10 -0.067 -2.669 -0.768 1.00 0.00 N ATOM 163 CA LEU A 10 0.381 -3.475 -1.903 1.00 0.00 C ATOM 164 C LEU A 10 1.774 -4.021 -1.624 1.00 0.00 C ATOM 165 O LEU A 10 2.448 -3.519 -0.728 1.00 0.00 O ATOM 166 CB LEU A 10 0.424 -2.638 -3.189 1.00 0.00 C ATOM 167 CG LEU A 10 -0.826 -2.527 -4.086 1.00 0.00 C ATOM 168 CD1 LEU A 10 -1.395 -3.897 -4.454 1.00 0.00 C ATOM 169 CD2 LEU A 10 -1.908 -1.662 -3.463 1.00 0.00 C ATOM 0 H LEU A 10 0.653 -2.042 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.326 -4.294 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.709 -1.625 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.230 -3.035 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.491 -2.040 -5.002 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.274 -3.768 -5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.641 -4.471 -4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.676 -4.430 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.767 -1.615 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.214 -2.093 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.520 -0.657 -3.299 1.00 0.00 H new TER 181 LEU A 10