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 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 H2 : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 169:sc= 0.406! (180deg=-0.513!) 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 170:sc= -1.27! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.474 -8.171 0.526 1.00 0.00 N ATOM 2 CA CYS A 1 1.677 -6.868 1.136 1.00 0.00 C ATOM 3 C CYS A 1 1.510 -5.800 0.052 1.00 0.00 C ATOM 4 O CYS A 1 0.944 -6.069 -1.006 1.00 0.00 O ATOM 5 CB CYS A 1 3.039 -6.772 1.826 1.00 0.00 C ATOM 6 SG CYS A 1 2.998 -7.669 3.420 1.00 0.00 S ATOM 0 H1 CYS A 1 1.763 -8.915 1.192 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.469 -8.290 0.289 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.045 -8.241 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 1 0.935 -6.710 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.812 -7.192 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.298 -5.727 1.994 1.00 0.00 H new HETATM 12 N DTY A 2 2.011 -4.611 0.355 1.00 0.00 N HETATM 13 CA DTY A 2 1.924 -3.502 -0.579 1.00 0.00 C HETATM 14 C DTY A 2 2.543 -2.235 0.014 1.00 0.00 C HETATM 15 O DTY A 2 3.675 -2.260 0.494 1.00 0.00 O HETATM 16 CB DTY A 2 2.731 -3.922 -1.808 1.00 0.00 C HETATM 17 CG DTY A 2 4.244 -3.767 -1.643 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.995 -3.201 -2.654 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.858 -4.190 -0.482 1.00 0.00 C HETATM 20 CE1 DTY A 2 6.418 -3.054 -2.498 1.00 0.00 C HETATM 21 CE2 DTY A 2 6.282 -4.043 -0.326 1.00 0.00 C HETATM 22 CZ DTY A 2 6.992 -3.482 -1.341 1.00 0.00 C HETATM 23 OH DTY A 2 8.337 -3.344 -1.194 1.00 0.00 O HETATM 0 HH DTY A 2 8.608 -3.691 -0.318 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.780 -4.374 0.585 1.00 0.00 H new HETATM 0 HE1 DTY A 2 7.022 -2.610 -3.289 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.265 -4.635 0.317 1.00 0.00 H new HETATM 0 HD1 DTY A 2 4.510 -2.865 -3.571 1.00 0.00 H new HETATM 0 HB3 DTY A 2 2.506 -4.963 -2.039 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.407 -3.329 -2.663 1.00 0.00 H new HETATM 0 HA DTY A 2 0.883 -3.282 -0.817 1.00 0.00 H new HETATM 0 H DTY A 2 2.445 -4.476 1.268 1.00 0.00 H new HETATM 33 N DLY A 3 1.772 -1.158 -0.039 1.00 0.00 N HETATM 34 CA DLY A 3 2.231 0.115 0.488 1.00 0.00 C HETATM 35 C DLY A 3 1.733 1.246 -0.416 1.00 0.00 C HETATM 36 O DLY A 3 0.554 1.294 -0.761 1.00 0.00 O HETATM 37 CB DLY A 3 1.816 0.271 1.953 1.00 0.00 C HETATM 38 CG DLY A 3 1.980 -1.047 2.713 1.00 0.00 C HETATM 39 CD DLY A 3 0.721 -1.908 2.593 1.00 0.00 C HETATM 40 CE DLY A 3 1.025 -3.371 2.922 1.00 0.00 C HETATM 41 NZ DLY A 3 0.471 -3.732 4.245 1.00 0.00 N HETATM 0 HZ2 DLY A 3 0.592 -4.678 4.608 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 -0.032 -3.035 4.795 1.00 0.00 H new HETATM 0 HG3 DLY A 3 2.838 -1.593 2.320 1.00 0.00 H new HETATM 0 HG2 DLY A 3 2.186 -0.842 3.764 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.600 -4.018 2.155 1.00 0.00 H new HETATM 0 HE2 DLY A 3 2.103 -3.535 2.916 1.00 0.00 H new HETATM 0 HD3 DLY A 3 -0.047 -1.532 3.268 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.321 -1.834 1.582 1.00 0.00 H new HETATM 0 HB3 DLY A 3 2.421 1.045 2.426 1.00 0.00 H new HETATM 0 HB2 DLY A 3 0.778 0.600 2.008 1.00 0.00 H new HETATM 0 HA DLY A 3 3.320 0.158 0.483 1.00 0.00 H new HETATM 0 H DLY A 3 1.209 -1.185 -0.889 1.00 0.00 H new HETATM 54 N DLE A 4 2.657 2.125 -0.773 1.00 0.00 N HETATM 55 CA DLE A 4 2.326 3.251 -1.631 1.00 0.00 C HETATM 56 CB DLE A 4 2.497 2.871 -3.103 1.00 0.00 C HETATM 57 CG DLE A 4 2.485 1.373 -3.415 1.00 0.00 C HETATM 58 CD1 DLE A 4 3.699 0.675 -2.798 1.00 0.00 C HETATM 59 CD2 DLE A 4 2.389 1.128 -4.923 1.00 0.00 C HETATM 60 C DLE A 4 3.153 4.467 -1.209 1.00 0.00 C HETATM 61 O DLE A 4 4.277 4.322 -0.731 1.00 0.00 O HETATM 0 HD23 DLE A 4 1.470 1.572 -5.306 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.246 1.582 -5.421 1.00 0.00 H new HETATM 0 HD21 DLE A 4 2.382 0.056 -5.118 1.00 0.00 H new HETATM 0 HD13 DLE A 4 4.613 1.109 -3.203 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.683 0.807 -1.716 1.00 0.00 H new HETATM 0 HD11 DLE A 4 3.666 -0.389 -3.035 1.00 0.00 H new HETATM 0 HG DLE A 4 1.596 0.936 -2.960 1.00 0.00 H new HETATM 0 HB3 DLE A 4 1.701 3.348 -3.675 1.00 0.00 H new HETATM 0 HB2 DLE A 4 3.439 3.288 -3.458 1.00 0.00 H new HETATM 0 HA DLE A 4 1.277 3.523 -1.516 1.00 0.00 H new HETATM 73 N DAL A 5 2.565 5.638 -1.402 1.00 0.00 N HETATM 74 CA DAL A 5 3.233 6.879 -1.049 1.00 0.00 C HETATM 75 CB DAL A 5 4.089 6.660 0.201 1.00 0.00 C HETATM 76 C DAL A 5 2.188 7.978 -0.854 1.00 0.00 C HETATM 77 O DAL A 5 0.990 7.732 -0.984 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.452 6.343 1.027 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.835 5.890 0.001 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.590 7.591 0.466 1.00 0.00 H new HETATM 0 HA DAL A 5 3.900 7.197 -1.850 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.950 5.603 -2.215 1.00 0.00 H new HETATM 83 N DGL A 6 2.679 9.170 -0.544 1.00 0.00 N HETATM 84 CA DGL A 6 1.802 10.308 -0.330 1.00 0.00 C HETATM 85 C DGL A 6 0.543 9.874 0.425 1.00 0.00 C HETATM 86 O DGL A 6 -0.537 9.794 -0.157 1.00 0.00 O HETATM 87 CB DGL A 6 2.530 11.429 0.416 1.00 0.00 C HETATM 88 CG DGL A 6 2.195 12.795 -0.185 1.00 0.00 C HETATM 89 CD DGL A 6 2.970 13.909 0.521 1.00 0.00 C HETATM 90 OE1 DGL A 6 4.069 14.275 0.080 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.391 14.398 1.565 1.00 0.00 O HETATM 0 HG3 DGL A 6 2.435 12.797 -1.248 1.00 0.00 H new HETATM 0 HG2 DGL A 6 1.124 12.981 -0.100 1.00 0.00 H new HETATM 0 HE2 DGL A 6 2.955 15.099 1.953 1.00 0.00 H new HETATM 0 HB3 DGL A 6 2.249 11.412 1.469 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.606 11.262 0.371 1.00 0.00 H new HETATM 0 HA DGL A 6 1.502 10.699 -1.302 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.564 9.294 -1.036 1.00 0.00 H new ATOM 99 N GLY A 7 0.725 9.606 1.709 1.00 0.00 N ATOM 100 CA GLY A 7 -0.381 9.182 2.549 1.00 0.00 C ATOM 101 C GLY A 7 -0.417 7.658 2.683 1.00 0.00 C ATOM 102 O GLY A 7 -0.575 7.132 3.783 1.00 0.00 O ATOM 0 H GLY A 7 1.623 9.674 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.287 9.635 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.321 9.535 2.124 1.00 0.00 H new HETATM 106 N DAS A 8 -0.263 6.992 1.549 1.00 0.00 N HETATM 107 CA DAS A 8 -0.276 5.540 1.525 1.00 0.00 C HETATM 108 C DAS A 8 -0.585 5.060 0.106 1.00 0.00 C HETATM 109 O DAS A 8 -0.210 5.709 -0.869 1.00 0.00 O HETATM 110 CB DAS A 8 1.086 4.972 1.930 1.00 0.00 C HETATM 111 CG DAS A 8 2.082 6.001 2.470 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.204 7.111 1.933 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.759 5.617 3.499 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.370 6.332 3.774 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.932 4.205 2.689 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.529 4.479 1.065 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.035 5.197 2.229 1.00 0.00 H new HETATM 0 H DAS A 8 -0.445 7.518 0.694 1.00 0.00 H new HETATM 119 N DLY A 9 -1.265 3.925 0.035 1.00 0.00 N HETATM 120 CA DLY A 9 -1.628 3.350 -1.249 1.00 0.00 C HETATM 121 C DLY A 9 -2.653 2.235 -1.032 1.00 0.00 C HETATM 122 O DLY A 9 -3.852 2.496 -0.950 1.00 0.00 O HETATM 123 CB DLY A 9 -2.103 4.441 -2.211 1.00 0.00 C HETATM 124 CG DLY A 9 -1.156 4.567 -3.407 1.00 0.00 C HETATM 125 CD DLY A 9 -1.175 3.295 -4.256 1.00 0.00 C HETATM 126 CE DLY A 9 -2.609 2.869 -4.576 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.362 3.995 -5.173 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.338 3.870 -5.443 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -2.905 4.896 -5.314 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.448 5.421 -4.018 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.142 4.758 -3.055 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.599 2.024 -5.265 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.106 2.532 -3.666 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -0.627 3.464 -5.183 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -0.663 2.492 -3.725 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.109 4.209 -2.562 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.160 5.394 -1.686 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.757 2.897 -1.722 1.00 0.00 H new HETATM 0 H DLY A 9 -1.687 3.567 0.892 1.00 0.00 H new HETATM 140 N DTY A 10 -2.144 1.015 -0.943 1.00 0.00 N HETATM 141 CA DTY A 10 -3.000 -0.141 -0.737 1.00 0.00 C HETATM 142 C DTY A 10 -2.173 -1.425 -0.635 1.00 0.00 C HETATM 143 O DTY A 10 -1.171 -1.467 0.077 1.00 0.00 O HETATM 144 CB DTY A 10 -3.716 0.097 0.593 1.00 0.00 C HETATM 145 CG DTY A 10 -3.026 1.120 1.497 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.616 2.346 1.729 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.812 0.817 2.081 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.966 3.309 2.580 1.00 0.00 C HETATM 149 CE2 DTY A 10 -1.162 1.779 2.933 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.772 2.979 3.139 1.00 0.00 C HETATM 151 OH DTY A 10 -1.158 3.888 3.943 1.00 0.00 O HETATM 0 HH DTY A 10 -0.401 3.463 4.398 1.00 0.00 H new HETATM 0 HE2 DTY A 10 -0.205 1.552 3.402 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.421 4.281 2.771 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.345 -0.151 1.897 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.574 2.585 1.268 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.733 0.433 0.391 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.794 -0.850 1.127 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.693 -0.259 -1.570 1.00 0.00 H new HETATM 0 H DTY A 10 -1.132 0.897 -1.000 1.00 0.00 H new HETATM 161 N DTY A 11 -2.624 -2.440 -1.357 1.00 0.00 N HETATM 162 CA DTY A 11 -1.938 -3.721 -1.357 1.00 0.00 C HETATM 163 C DTY A 11 -2.693 -4.747 -0.507 1.00 0.00 C HETATM 164 O DTY A 11 -3.920 -4.723 -0.445 1.00 0.00 O HETATM 165 CB DTY A 11 -1.924 -4.192 -2.812 1.00 0.00 C HETATM 166 CG DTY A 11 -2.751 -5.456 -3.065 1.00 0.00 C HETATM 167 CD1 DTY A 11 -2.120 -6.638 -3.396 1.00 0.00 C HETATM 168 CD2 DTY A 11 -4.126 -5.412 -2.962 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.898 -7.827 -3.634 1.00 0.00 C HETATM 170 CE2 DTY A 11 -4.903 -6.601 -3.199 1.00 0.00 C HETATM 171 CZ DTY A 11 -4.250 -7.749 -3.524 1.00 0.00 C HETATM 172 OH DTY A 11 -4.985 -8.872 -3.749 1.00 0.00 O HETATM 0 HH DTY A 11 -5.937 -8.669 -3.633 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -5.990 -6.581 -3.120 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.413 -8.767 -3.896 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -4.624 -4.478 -2.701 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -1.034 -6.672 -3.477 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -2.301 -3.390 -3.446 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.893 -4.378 -3.113 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.935 -3.620 -0.941 1.00 0.00 H new HETATM 182 N DIL A 12 -1.926 -5.622 0.125 1.00 0.00 N HETATM 183 CA DIL A 12 -2.507 -6.655 0.967 1.00 0.00 C HETATM 184 C DIL A 12 -1.430 -7.210 1.902 1.00 0.00 C HETATM 185 O DIL A 12 -0.724 -8.152 1.549 1.00 0.00 O HETATM 186 CB DIL A 12 -3.739 -6.119 1.698 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.127 -7.032 2.863 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.521 -4.673 2.152 1.00 0.00 C HETATM 189 CD1 DIL A 12 -3.908 -8.503 2.500 1.00 0.00 C HETATM 0 HG23 DIL A 12 -2.667 -4.629 2.828 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.329 -4.044 1.283 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.412 -4.316 2.669 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -3.535 -6.778 3.742 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -5.172 -6.870 3.125 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.520 -8.759 1.635 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -2.857 -8.666 2.262 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -4.191 -9.132 3.344 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.576 -6.116 0.999 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.862 -7.487 0.359 1.00 0.00 H new HETATM 0 H DIL A 12 -0.940 -5.379 0.222 1.00 0.00 H new HETATM 201 N DCY A 13 -1.339 -6.601 3.074 1.00 0.00 N HETATM 202 CA DCY A 13 -0.360 -7.022 4.063 1.00 0.00 C HETATM 203 C DCY A 13 -0.818 -6.525 5.435 1.00 0.00 C HETATM 204 O DCY A 13 -0.160 -5.684 6.046 1.00 0.00 O HETATM 205 CB DCY A 13 -0.154 -8.538 4.044 1.00 0.00 C HETATM 206 SG DCY A 13 1.473 -8.940 3.311 1.00 0.00 S HETATM 0 HB3 DCY A 13 -0.213 -8.934 5.058 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.948 -9.014 3.469 1.00 0.00 H new HETATM 0 HA DCY A 13 0.611 -6.586 3.826 1.00 0.00 H new HETATM 0 H DCY A 13 -2.158 -6.066 3.363 1.00 0.00 H new TER 212 DCY A 13