USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 103 hydrogens (95 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 2 DTY H2 : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 2 DTY H : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 3 DLY H2 : A 3 DLY N : A 2 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 5 DAL H : A 5 DAL N : A 4 DLE C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DAS H2 : A 8 DAS N : A 7 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 DAS C :(H bumps) USER MOD NoAdj-H: A 10 DTY H2 : A 10 DTY N : A 9 DLY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H2 : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 159:sc= -0.281 (180deg=-0.648) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 8 DAS OD2 : rot 180:sc= 0 USER MOD Single : A 10 DTY OH : rot -20:sc= -2.35 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.221 -6.973 1.480 1.00 0.00 N ATOM 2 CA CYS A 1 1.520 -5.856 2.089 1.00 0.00 C ATOM 3 C CYS A 1 1.311 -4.780 1.022 1.00 0.00 C ATOM 4 O CYS A 1 0.288 -4.097 1.015 1.00 0.00 O ATOM 5 CB CYS A 1 2.270 -5.314 3.307 1.00 0.00 C ATOM 6 SG CYS A 1 1.082 -4.863 4.623 1.00 0.00 S ATOM 0 H1 CYS A 1 2.682 -7.539 2.221 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.543 -7.567 0.961 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.941 -6.613 0.821 1.00 0.00 H new ATOM 0 HA CYS A 1 0.551 -6.190 2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.969 -6.064 3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.859 -4.442 3.023 1.00 0.00 H new HETATM 12 N DTY A 2 2.298 -4.661 0.146 1.00 0.00 N HETATM 13 CA DTY A 2 2.236 -3.679 -0.923 1.00 0.00 C HETATM 14 C DTY A 2 3.045 -2.430 -0.569 1.00 0.00 C HETATM 15 O DTY A 2 4.275 -2.468 -0.550 1.00 0.00 O HETATM 16 CB DTY A 2 2.864 -4.349 -2.148 1.00 0.00 C HETATM 17 CG DTY A 2 4.355 -4.655 -1.993 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.759 -5.816 -1.367 1.00 0.00 C HETATM 19 CD2 DTY A 2 5.295 -3.770 -2.482 1.00 0.00 C HETATM 20 CE1 DTY A 2 6.163 -6.104 -1.221 1.00 0.00 C HETATM 21 CE2 DTY A 2 6.698 -4.059 -2.336 1.00 0.00 C HETATM 22 CZ DTY A 2 7.063 -5.211 -1.713 1.00 0.00 C HETATM 23 OH DTY A 2 8.388 -5.483 -1.576 1.00 0.00 O HETATM 0 HH DTY A 2 8.914 -4.759 -1.975 1.00 0.00 H new HETATM 0 HE2 DTY A 2 7.451 -3.369 -2.717 1.00 0.00 H new HETATM 0 HE1 DTY A 2 6.496 -7.017 -0.727 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.975 -2.854 -2.978 1.00 0.00 H new HETATM 0 HD1 DTY A 2 4.016 -6.515 -0.983 1.00 0.00 H new HETATM 0 HB3 DTY A 2 2.332 -5.278 -2.354 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.724 -3.703 -3.015 1.00 0.00 H new HETATM 0 HA DTY A 2 1.206 -3.367 -1.098 1.00 0.00 H new HETATM 33 N DLY A 3 2.323 -1.354 -0.298 1.00 0.00 N HETATM 34 CA DLY A 3 2.959 -0.095 0.056 1.00 0.00 C HETATM 35 C DLY A 3 2.078 1.065 -0.413 1.00 0.00 C HETATM 36 O DLY A 3 0.871 1.068 -0.177 1.00 0.00 O HETATM 37 CB DLY A 3 3.279 -0.058 1.551 1.00 0.00 C HETATM 38 CG DLY A 3 2.625 -1.232 2.282 1.00 0.00 C HETATM 39 CD DLY A 3 1.111 -1.039 2.384 1.00 0.00 C HETATM 40 CE DLY A 3 0.428 -2.312 2.890 1.00 0.00 C HETATM 41 NZ DLY A 3 0.078 -2.179 4.321 1.00 0.00 N HETATM 0 HZ2 DLY A 3 -0.385 -2.947 4.806 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 0.300 -1.319 4.823 1.00 0.00 H new HETATM 0 HG3 DLY A 3 2.842 -2.160 1.754 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.051 -1.326 3.281 1.00 0.00 H new HETATM 0 HE3 DLY A 3 -0.472 -2.506 2.306 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.089 -3.167 2.749 1.00 0.00 H new HETATM 0 HD3 DLY A 3 0.891 -0.211 3.058 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.709 -0.770 1.407 1.00 0.00 H new HETATM 0 HB3 DLY A 3 4.359 -0.091 1.696 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.928 0.882 1.978 1.00 0.00 H new HETATM 0 HA DLY A 3 3.917 0.005 -0.454 1.00 0.00 H new HETATM 0 H DLY A 3 1.426 -1.353 -0.784 1.00 0.00 H new HETATM 54 N DLE A 4 2.718 2.023 -1.069 1.00 0.00 N HETATM 55 CA DLE A 4 2.008 3.186 -1.572 1.00 0.00 C HETATM 56 CB DLE A 4 1.521 2.940 -3.002 1.00 0.00 C HETATM 57 CG DLE A 4 1.355 1.475 -3.410 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.707 0.760 -3.453 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.602 1.358 -4.738 1.00 0.00 C HETATM 60 C DLE A 4 2.898 4.423 -1.431 1.00 0.00 C HETATM 61 O DLE A 4 4.123 4.315 -1.442 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.386 1.807 -4.637 1.00 0.00 H new HETATM 0 HD22 DLE A 4 1.158 1.877 -5.519 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.497 0.307 -5.006 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.356 1.252 -4.177 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.170 0.797 -2.467 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.560 -0.280 -3.746 1.00 0.00 H new HETATM 0 HG DLE A 4 0.752 0.976 -2.652 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.563 3.443 -3.130 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.223 3.411 -3.690 1.00 0.00 H new HETATM 0 HA DLE A 4 1.111 3.369 -0.981 1.00 0.00 H new HETATM 73 N DAL A 5 2.247 5.569 -1.300 1.00 0.00 N HETATM 74 CA DAL A 5 2.964 6.825 -1.155 1.00 0.00 C HETATM 75 CB DAL A 5 4.048 6.673 -0.087 1.00 0.00 C HETATM 76 C DAL A 5 1.969 7.939 -0.824 1.00 0.00 C HETATM 77 O DAL A 5 0.760 7.721 -0.834 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.587 6.406 0.864 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.745 5.889 -0.385 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.586 7.615 0.022 1.00 0.00 H new HETATM 0 HA DAL A 5 3.461 7.094 -2.087 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.485 5.491 -1.974 1.00 0.00 H new HETATM 83 N DGL A 6 2.518 9.111 -0.536 1.00 0.00 N HETATM 84 CA DGL A 6 1.695 10.261 -0.201 1.00 0.00 C HETATM 85 C DGL A 6 0.506 9.830 0.659 1.00 0.00 C HETATM 86 O DGL A 6 -0.622 9.753 0.174 1.00 0.00 O HETATM 87 CB DGL A 6 2.520 11.339 0.504 1.00 0.00 C HETATM 88 CG DGL A 6 2.186 12.729 -0.042 1.00 0.00 C HETATM 89 CD DGL A 6 3.066 13.799 0.607 1.00 0.00 C HETATM 90 OE1 DGL A 6 4.274 13.857 0.334 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.453 14.588 1.423 1.00 0.00 O HETATM 0 HG3 DGL A 6 2.328 12.743 -1.123 1.00 0.00 H new HETATM 0 HG2 DGL A 6 1.136 12.954 0.145 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.089 15.236 1.792 1.00 0.00 H new HETATM 0 HB3 DGL A 6 2.325 11.309 1.576 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.582 11.136 0.368 1.00 0.00 H new HETATM 0 HA DGL A 6 1.312 10.691 -1.126 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.354 9.231 -1.108 1.00 0.00 H new ATOM 99 N GLY A 7 0.798 9.558 1.923 1.00 0.00 N ATOM 100 CA GLY A 7 -0.233 9.137 2.856 1.00 0.00 C ATOM 101 C GLY A 7 -0.273 7.612 2.978 1.00 0.00 C ATOM 102 O GLY A 7 -0.349 7.076 4.082 1.00 0.00 O ATOM 0 H GLY A 7 1.734 9.621 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.045 9.579 3.835 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.203 9.504 2.521 1.00 0.00 H new HETATM 106 N DAS A 8 -0.218 6.958 1.827 1.00 0.00 N HETATM 107 CA DAS A 8 -0.246 5.506 1.790 1.00 0.00 C HETATM 108 C DAS A 8 -0.685 5.043 0.399 1.00 0.00 C HETATM 109 O DAS A 8 -0.410 5.711 -0.596 1.00 0.00 O HETATM 110 CB DAS A 8 1.139 4.920 2.068 1.00 0.00 C HETATM 111 CG DAS A 8 2.211 5.945 2.445 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.322 7.010 1.821 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.962 5.608 3.438 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.617 6.317 3.608 1.00 0.00 H new HETATM 0 HB3 DAS A 8 1.054 4.192 2.875 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.472 4.377 1.183 1.00 0.00 H new HETATM 0 HA DAS A 8 -0.942 5.164 2.556 1.00 0.00 H new HETATM 0 H DAS A 8 -0.471 7.494 0.997 1.00 0.00 H new HETATM 119 N DLY A 9 -1.360 3.903 0.375 1.00 0.00 N HETATM 120 CA DLY A 9 -1.839 3.344 -0.877 1.00 0.00 C HETATM 121 C DLY A 9 -2.726 2.133 -0.584 1.00 0.00 C HETATM 122 O DLY A 9 -3.929 2.278 -0.364 1.00 0.00 O HETATM 123 CB DLY A 9 -2.527 4.422 -1.717 1.00 0.00 C HETATM 124 CG DLY A 9 -1.886 4.529 -3.103 1.00 0.00 C HETATM 125 CD DLY A 9 -1.934 3.187 -3.836 1.00 0.00 C HETATM 126 CE DLY A 9 -3.352 2.612 -3.833 1.00 0.00 C HETATM 127 NZ DLY A 9 -4.322 3.622 -4.311 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -5.314 3.390 -4.367 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.999 4.550 -4.584 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.405 5.286 -3.690 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.851 4.856 -3.004 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.394 1.729 -4.470 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.619 2.291 -2.826 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.592 3.317 -4.863 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.251 2.483 -3.360 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.586 4.187 -1.819 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.461 5.383 -1.207 1.00 0.00 H new HETATM 0 HA DLY A 9 -1.003 2.989 -1.480 1.00 0.00 H new HETATM 0 H DLY A 9 -1.633 3.477 1.261 1.00 0.00 H new HETATM 140 N DTY A 10 -2.101 0.965 -0.589 1.00 0.00 N HETATM 141 CA DTY A 10 -2.819 -0.270 -0.326 1.00 0.00 C HETATM 142 C DTY A 10 -1.893 -1.482 -0.455 1.00 0.00 C HETATM 143 O DTY A 10 -0.776 -1.470 0.059 1.00 0.00 O HETATM 144 CB DTY A 10 -3.311 -0.172 1.119 1.00 0.00 C HETATM 145 CG DTY A 10 -2.589 0.889 1.952 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.306 1.698 2.811 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.221 1.037 1.844 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.626 2.696 3.595 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.542 2.036 2.628 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.277 2.816 3.465 1.00 0.00 C HETATM 151 OH DTY A 10 -0.635 3.759 4.205 1.00 0.00 O HETATM 0 HH DTY A 10 -1.278 4.437 4.500 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.538 2.164 2.552 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.180 3.341 4.277 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.655 0.398 1.166 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.386 1.581 2.896 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.378 0.049 1.114 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.188 -1.142 1.600 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.634 -0.398 -1.038 1.00 0.00 H new HETATM 0 H DTY A 10 -1.108 0.938 -0.823 1.00 0.00 H new HETATM 161 N DTY A 11 -2.392 -2.497 -1.145 1.00 0.00 N HETATM 162 CA DTY A 11 -1.624 -3.713 -1.349 1.00 0.00 C HETATM 163 C DTY A 11 -2.367 -4.931 -0.795 1.00 0.00 C HETATM 164 O DTY A 11 -3.344 -5.388 -1.386 1.00 0.00 O HETATM 165 CB DTY A 11 -1.473 -3.868 -2.863 1.00 0.00 C HETATM 166 CG DTY A 11 -1.535 -5.317 -3.350 1.00 0.00 C HETATM 167 CD1 DTY A 11 -0.378 -6.064 -3.445 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.749 -5.878 -3.692 1.00 0.00 C HETATM 169 CE1 DTY A 11 -0.437 -7.427 -3.903 1.00 0.00 C HETATM 170 CE2 DTY A 11 -2.808 -7.242 -4.151 1.00 0.00 C HETATM 171 CZ DTY A 11 -1.649 -7.949 -4.234 1.00 0.00 C HETATM 172 OH DTY A 11 -1.705 -9.238 -4.666 1.00 0.00 O HETATM 0 HH DTY A 11 -2.635 -9.476 -4.865 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -3.760 -7.697 -4.426 1.00 0.00 H new HETATM 0 HE1 DTY A 11 0.469 -8.028 -3.983 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.663 -5.289 -3.615 1.00 0.00 H new HETATM 0 HD1 DTY A 11 0.580 -5.621 -3.173 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -2.259 -3.296 -3.356 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.522 -3.433 -3.169 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.664 -3.650 -0.837 1.00 0.00 H new HETATM 182 N DIL A 12 -1.876 -5.421 0.334 1.00 0.00 N HETATM 183 CA DIL A 12 -2.481 -6.576 0.974 1.00 0.00 C HETATM 184 C DIL A 12 -1.384 -7.443 1.595 1.00 0.00 C HETATM 185 O DIL A 12 -0.393 -7.761 0.940 1.00 0.00 O HETATM 186 CB DIL A 12 -3.555 -6.135 1.971 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.344 -4.939 1.433 1.00 0.00 C HETATM 188 CG2 DIL A 12 -4.470 -7.303 2.344 1.00 0.00 C HETATM 189 CD1 DIL A 12 -5.287 -5.365 0.307 1.00 0.00 C HETATM 0 HG23 DIL A 12 -4.960 -7.682 1.447 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.878 -8.098 2.797 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -5.224 -6.962 3.054 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.918 -4.485 2.241 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -3.654 -4.179 1.066 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.708 -5.796 -0.509 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.991 -6.107 0.683 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.835 -4.496 -0.057 1.00 0.00 H new HETATM 0 HB DIL A 12 -3.059 -5.810 2.885 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.996 -7.193 0.238 1.00 0.00 H new HETATM 0 H DIL A 12 -0.863 -5.300 0.353 1.00 0.00 H new HETATM 201 N DCY A 13 -1.599 -7.801 2.853 1.00 0.00 N HETATM 202 CA DCY A 13 -0.640 -8.625 3.570 1.00 0.00 C HETATM 203 C DCY A 13 0.014 -9.581 2.572 1.00 0.00 C HETATM 204 O DCY A 13 -0.325 -10.763 2.524 1.00 0.00 O HETATM 205 CB DCY A 13 0.395 -7.774 4.309 1.00 0.00 C HETATM 206 SG DCY A 13 -0.349 -6.181 4.815 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.759 -8.310 5.186 1.00 0.00 H new HETATM 0 HB2 DCY A 13 1.256 -7.594 3.665 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.155 -9.202 4.338 1.00 0.00 H new HETATM 0 H2 DCY A 13 -2.140 -7.096 3.353 1.00 0.00 H new TER 212 DCY A 13