USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 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 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 DIL 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+ -108:sc= 1.97 (180deg=-0.151) 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 -157:sc= -2.5! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.140 -6.498 4.099 1.00 0.00 N ATOM 2 CA CYS A 1 2.197 -5.831 3.360 1.00 0.00 C ATOM 3 C CYS A 1 1.564 -5.082 2.185 1.00 0.00 C ATOM 4 O CYS A 1 0.571 -5.536 1.618 1.00 0.00 O ATOM 5 CB CYS A 1 3.272 -6.816 2.894 1.00 0.00 C ATOM 6 SG CYS A 1 2.626 -8.526 2.970 1.00 0.00 S ATOM 0 H1 CYS A 1 0.991 -6.012 5.006 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.260 -6.474 3.544 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.411 -7.486 4.276 1.00 0.00 H new ATOM 0 HA CYS A 1 2.706 -5.121 4.012 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.578 -6.579 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.158 -6.725 3.522 1.00 0.00 H new HETATM 12 N DTY A 2 2.162 -3.947 1.856 1.00 0.00 N HETATM 13 CA DTY A 2 1.669 -3.131 0.760 1.00 0.00 C HETATM 14 C DTY A 2 2.640 -1.993 0.442 1.00 0.00 C HETATM 15 O DTY A 2 3.845 -2.213 0.336 1.00 0.00 O HETATM 16 CB DTY A 2 1.578 -4.062 -0.451 1.00 0.00 C HETATM 17 CG DTY A 2 2.774 -5.005 -0.601 1.00 0.00 C HETATM 18 CD1 DTY A 2 2.659 -6.329 -0.231 1.00 0.00 C HETATM 19 CD2 DTY A 2 3.967 -4.531 -1.107 1.00 0.00 C HETATM 20 CE1 DTY A 2 3.784 -7.217 -0.372 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.092 -5.419 -1.248 1.00 0.00 C HETATM 22 CZ DTY A 2 4.945 -6.718 -0.873 1.00 0.00 C HETATM 23 OH DTY A 2 6.008 -7.556 -1.006 1.00 0.00 O HETATM 0 HH DTY A 2 6.769 -7.063 -1.378 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.040 -5.058 -1.646 1.00 0.00 H new HETATM 0 HE1 DTY A 2 3.706 -8.265 -0.084 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.058 -3.485 -1.400 1.00 0.00 H new HETATM 0 HD1 DTY A 2 1.716 -6.703 0.168 1.00 0.00 H new HETATM 0 HB3 DTY A 2 0.667 -4.656 -0.372 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.488 -3.459 -1.354 1.00 0.00 H new HETATM 0 HA DTY A 2 0.709 -2.684 1.017 1.00 0.00 H new HETATM 0 H DTY A 2 3.052 -3.720 2.301 1.00 0.00 H new HETATM 33 N DLY A 3 2.078 -0.800 0.301 1.00 0.00 N HETATM 34 CA DLY A 3 2.880 0.372 -0.002 1.00 0.00 C HETATM 35 C DLY A 3 1.963 1.507 -0.463 1.00 0.00 C HETATM 36 O DLY A 3 0.799 1.566 -0.072 1.00 0.00 O HETATM 37 CB DLY A 3 3.763 0.742 1.193 1.00 0.00 C HETATM 38 CG DLY A 3 3.352 -0.042 2.441 1.00 0.00 C HETATM 39 CD DLY A 3 1.881 0.204 2.785 1.00 0.00 C HETATM 40 CE DLY A 3 1.214 -1.078 3.288 1.00 0.00 C HETATM 41 NZ DLY A 3 1.346 -1.188 4.757 1.00 0.00 N HETATM 0 HZ2 DLY A 3 0.951 -1.991 5.246 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 1.832 -0.460 5.281 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.517 -1.107 2.276 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.980 0.252 3.282 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.160 -1.080 3.010 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.671 -1.944 2.810 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.807 0.980 3.547 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.354 0.571 1.904 1.00 0.00 H new HETATM 0 HB3 DLY A 3 4.807 0.535 0.956 1.00 0.00 H new HETATM 0 HB2 DLY A 3 3.686 1.811 1.389 1.00 0.00 H new HETATM 0 HA DLY A 3 3.566 0.162 -0.823 1.00 0.00 H new HETATM 0 H DLY A 3 1.065 -0.767 0.190 1.00 0.00 H new HETATM 54 N DLE A 4 2.522 2.379 -1.289 1.00 0.00 N HETATM 55 CA DLE A 4 1.769 3.508 -1.807 1.00 0.00 C HETATM 56 CB DLE A 4 1.202 3.183 -3.191 1.00 0.00 C HETATM 57 CG DLE A 4 1.079 1.697 -3.534 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.459 1.044 -3.640 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.250 1.494 -4.803 1.00 0.00 C HETATM 60 C DLE A 4 2.651 4.758 -1.783 1.00 0.00 C HETATM 61 O DLE A 4 3.874 4.662 -1.872 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.750 1.902 -4.654 1.00 0.00 H new HETATM 0 HD22 DLE A 4 0.730 2.006 -5.637 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.178 0.429 -5.024 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.036 1.537 -4.423 1.00 0.00 H new HETATM 0 HD12 DLE A 4 2.982 1.141 -2.688 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.344 -0.012 -3.885 1.00 0.00 H new HETATM 0 HG DLE A 4 0.549 1.201 -2.721 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.215 3.637 -3.273 1.00 0.00 H new HETATM 0 HB2 DLE A 4 1.834 3.657 -3.941 1.00 0.00 H new HETATM 0 HA DLE A 4 0.906 3.714 -1.173 1.00 0.00 H new HETATM 73 N DAL A 5 1.995 5.903 -1.660 1.00 0.00 N HETATM 74 CA DAL A 5 2.704 7.171 -1.622 1.00 0.00 C HETATM 75 CB DAL A 5 3.864 7.078 -0.630 1.00 0.00 C HETATM 76 C DAL A 5 1.721 8.289 -1.267 1.00 0.00 C HETATM 77 O DAL A 5 0.512 8.066 -1.218 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.476 6.849 0.363 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.548 6.289 -0.943 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.396 8.029 -0.602 1.00 0.00 H new HETATM 0 HA DAL A 5 3.129 7.403 -2.599 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.188 5.788 -2.273 1.00 0.00 H new HETATM 83 N DGL A 6 2.277 9.468 -1.027 1.00 0.00 N HETATM 84 CA DGL A 6 1.466 10.620 -0.677 1.00 0.00 C HETATM 85 C DGL A 6 0.346 10.211 0.282 1.00 0.00 C HETATM 86 O DGL A 6 -0.810 10.090 -0.122 1.00 0.00 O HETATM 87 CB DGL A 6 2.324 11.734 -0.072 1.00 0.00 C HETATM 88 CG DGL A 6 1.944 13.097 -0.653 1.00 0.00 C HETATM 89 CD DGL A 6 2.887 14.191 -0.148 1.00 0.00 C HETATM 90 OE1 DGL A 6 4.076 14.196 -0.503 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.347 15.055 0.640 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.980 13.055 -1.742 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.918 13.341 -0.377 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.020 15.713 0.915 1.00 0.00 H new HETATM 0 HB3 DGL A 6 2.197 11.748 1.010 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.377 11.533 -0.267 1.00 0.00 H new HETATM 0 HA DGL A 6 1.014 11.009 -1.589 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.068 9.575 -1.661 1.00 0.00 H new ATOM 99 N GLY A 7 0.728 10.006 1.534 1.00 0.00 N ATOM 100 CA GLY A 7 -0.230 9.612 2.554 1.00 0.00 C ATOM 101 C GLY A 7 -0.263 8.091 2.716 1.00 0.00 C ATOM 102 O GLY A 7 -0.268 7.582 3.836 1.00 0.00 O ATOM 0 H GLY A 7 1.687 10.105 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.033 10.077 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.222 9.974 2.286 1.00 0.00 H new HETATM 106 N DAS A 8 -0.284 7.407 1.581 1.00 0.00 N HETATM 107 CA DAS A 8 -0.316 5.955 1.584 1.00 0.00 C HETATM 108 C DAS A 8 -0.766 5.457 0.209 1.00 0.00 C HETATM 109 O DAS A 8 -0.505 6.103 -0.805 1.00 0.00 O HETATM 110 CB DAS A 8 1.071 5.373 1.866 1.00 0.00 C HETATM 111 CG DAS A 8 2.145 6.405 2.219 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.224 7.479 1.605 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.934 6.063 3.181 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.588 6.776 3.337 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.990 4.660 2.687 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.399 4.814 0.990 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.007 5.635 2.364 1.00 0.00 H new HETATM 0 H DAS A 8 -0.541 7.921 0.738 1.00 0.00 H new HETATM 119 N DLY A 9 -1.433 4.312 0.219 1.00 0.00 N HETATM 120 CA DLY A 9 -1.922 3.720 -1.016 1.00 0.00 C HETATM 121 C DLY A 9 -2.794 2.508 -0.684 1.00 0.00 C HETATM 122 O DLY A 9 -4.007 2.636 -0.523 1.00 0.00 O HETATM 123 CB DLY A 9 -2.631 4.773 -1.871 1.00 0.00 C HETATM 124 CG DLY A 9 -2.009 4.854 -3.266 1.00 0.00 C HETATM 125 CD DLY A 9 -2.080 3.503 -3.979 1.00 0.00 C HETATM 126 CE DLY A 9 -3.532 3.082 -4.212 1.00 0.00 C HETATM 127 NZ DLY A 9 -4.301 4.189 -4.823 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -5.290 4.064 -5.041 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.842 5.077 -5.026 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.529 5.608 -3.856 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.970 5.173 -3.186 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.563 2.207 -4.862 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.989 2.793 -3.266 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.558 3.564 -4.934 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.569 2.746 -3.384 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.690 4.527 -1.954 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.568 5.746 -1.383 1.00 0.00 H new HETATM 0 HA DLY A 9 -1.091 3.359 -1.621 1.00 0.00 H new HETATM 0 H DLY A 9 -1.691 3.904 1.117 1.00 0.00 H new HETATM 140 N DTY A 10 -2.143 1.358 -0.592 1.00 0.00 N HETATM 141 CA DTY A 10 -2.844 0.123 -0.283 1.00 0.00 C HETATM 142 C DTY A 10 -1.878 -1.063 -0.257 1.00 0.00 C HETATM 143 O DTY A 10 -0.829 -1.000 0.382 1.00 0.00 O HETATM 144 CB DTY A 10 -3.437 0.314 1.115 1.00 0.00 C HETATM 145 CG DTY A 10 -2.391 0.520 2.212 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.458 -0.216 3.377 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.380 1.443 2.036 1.00 0.00 C HETATM 148 CE1 DTY A 10 -1.474 -0.021 4.409 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.395 1.637 3.068 1.00 0.00 C HETATM 150 CZ DTY A 10 -0.490 0.895 4.204 1.00 0.00 C HETATM 151 OH DTY A 10 0.439 1.079 5.180 1.00 0.00 O HETATM 0 HH DTY A 10 0.841 1.967 5.085 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.409 2.362 2.942 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -1.517 -0.595 5.335 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.327 2.025 1.116 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -3.256 -0.945 3.516 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.107 1.174 1.100 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -4.043 -0.558 1.364 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.605 -0.086 -1.035 1.00 0.00 H new HETATM 0 H DTY A 10 -1.136 1.346 -0.756 1.00 0.00 H new HETATM 161 N DTY A 11 -2.269 -2.118 -0.958 1.00 0.00 N HETATM 162 CA DTY A 11 -1.452 -3.317 -1.023 1.00 0.00 C HETATM 163 C DTY A 11 -2.288 -4.567 -0.744 1.00 0.00 C HETATM 164 O DTY A 11 -3.384 -4.718 -1.282 1.00 0.00 O HETATM 165 CB DTY A 11 -0.916 -3.386 -2.455 1.00 0.00 C HETATM 166 CG DTY A 11 -0.735 -4.810 -2.984 1.00 0.00 C HETATM 167 CD1 DTY A 11 0.526 -5.366 -3.051 1.00 0.00 C HETATM 168 CD2 DTY A 11 -1.833 -5.539 -3.394 1.00 0.00 C HETATM 169 CE1 DTY A 11 0.697 -6.707 -3.549 1.00 0.00 C HETATM 170 CE2 DTY A 11 -1.663 -6.879 -3.892 1.00 0.00 C HETATM 171 CZ DTY A 11 -0.406 -7.397 -3.945 1.00 0.00 C HETATM 172 OH DTY A 11 -0.245 -8.662 -4.416 1.00 0.00 O HETATM 0 HH DTY A 11 -1.118 -9.034 -4.660 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -2.522 -7.465 -4.219 1.00 0.00 H new HETATM 0 HE1 DTY A 11 1.688 -7.158 -3.607 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.829 -5.100 -3.341 1.00 0.00 H new HETATM 0 HD1 DTY A 11 1.393 -4.790 -2.727 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -1.598 -2.849 -3.114 1.00 0.00 H new HETATM 0 HB2 DTY A 11 0.042 -2.869 -2.499 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.656 -3.278 -0.280 1.00 0.00 H new HETATM 0 H DTY A 11 -3.264 -2.190 -0.747 1.00 0.00 H new HETATM 182 N DIL A 12 -1.739 -5.433 0.096 1.00 0.00 N HETATM 183 CA DIL A 12 -2.422 -6.665 0.454 1.00 0.00 C HETATM 184 C DIL A 12 -1.744 -7.282 1.679 1.00 0.00 C HETATM 185 O DIL A 12 -1.323 -6.565 2.586 1.00 0.00 O HETATM 186 CB DIL A 12 -3.919 -6.413 0.641 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.570 -7.545 1.439 1.00 0.00 C HETATM 188 CG2 DIL A 12 -4.170 -5.045 1.279 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.744 -8.795 0.575 1.00 0.00 C HETATM 0 HG23 DIL A 12 -3.685 -5.004 2.254 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.762 -4.264 0.637 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -5.242 -4.891 1.401 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -3.956 -7.782 2.308 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -5.541 -7.219 1.813 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -5.378 -8.561 -0.280 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -3.769 -9.132 0.222 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.209 -9.584 1.166 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.388 -6.400 -0.343 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.344 -7.392 -0.354 1.00 0.00 H new HETATM 0 H DIL A 12 -0.939 -5.116 0.644 1.00 0.00 H new HETATM 201 N DCY A 13 -1.660 -8.604 1.665 1.00 0.00 N HETATM 202 CA DCY A 13 -1.041 -9.325 2.764 1.00 0.00 C HETATM 203 C DCY A 13 -2.103 -10.209 3.419 1.00 0.00 C HETATM 204 O DCY A 13 -2.095 -10.400 4.634 1.00 0.00 O HETATM 205 CB DCY A 13 0.169 -10.137 2.297 1.00 0.00 C HETATM 206 SG DCY A 13 1.422 -9.027 1.559 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.601 -10.678 3.139 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.144 -10.883 1.566 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.659 -8.615 3.498 1.00 0.00 H new TER 212 DCY A 13