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+ 159:sc= 2.07 (180deg=1.39) 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 -154:sc= -2.6! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.021 -5.920 4.720 1.00 0.00 N ATOM 2 CA CYS A 1 2.039 -5.645 3.720 1.00 0.00 C ATOM 3 C CYS A 1 1.436 -4.718 2.664 1.00 0.00 C ATOM 4 O CYS A 1 0.228 -4.482 2.656 1.00 0.00 O ATOM 5 CB CYS A 1 2.588 -6.932 3.104 1.00 0.00 C ATOM 6 SG CYS A 1 2.645 -8.256 4.364 1.00 0.00 S ATOM 0 H1 CYS A 1 1.264 -6.792 5.232 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.971 -5.127 5.391 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.099 -6.038 4.254 1.00 0.00 H new ATOM 0 HA CYS A 1 2.891 -5.153 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.960 -7.241 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.587 -6.756 2.704 1.00 0.00 H new HETATM 12 N DTY A 2 2.304 -4.216 1.797 1.00 0.00 N HETATM 13 CA DTY A 2 1.872 -3.319 0.739 1.00 0.00 C HETATM 14 C DTY A 2 2.809 -2.116 0.623 1.00 0.00 C HETATM 15 O DTY A 2 4.029 -2.275 0.590 1.00 0.00 O HETATM 16 CB DTY A 2 1.941 -4.132 -0.556 1.00 0.00 C HETATM 17 CG DTY A 2 3.278 -4.843 -0.773 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.499 -6.083 -0.210 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.263 -4.244 -1.533 1.00 0.00 C HETATM 20 CE1 DTY A 2 4.759 -6.752 -0.414 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.522 -4.914 -1.737 1.00 0.00 C HETATM 22 CZ DTY A 2 5.707 -6.135 -1.168 1.00 0.00 C HETATM 23 OH DTY A 2 6.896 -6.768 -1.361 1.00 0.00 O HETATM 0 HH DTY A 2 7.476 -6.211 -1.921 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.309 -4.452 -2.334 1.00 0.00 H new HETATM 0 HE1 DTY A 2 4.948 -7.731 0.027 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.088 -3.265 -1.978 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.721 -6.556 0.389 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.143 -4.874 -0.550 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.753 -3.469 -1.400 1.00 0.00 H new HETATM 0 HA DTY A 2 0.871 -2.940 0.942 1.00 0.00 H new HETATM 0 H DTY A 2 3.136 -3.996 2.344 1.00 0.00 H new HETATM 33 N DLY A 3 2.204 -0.938 0.564 1.00 0.00 N HETATM 34 CA DLY A 3 2.970 0.291 0.453 1.00 0.00 C HETATM 35 C DLY A 3 2.120 1.354 -0.247 1.00 0.00 C HETATM 36 O DLY A 3 0.900 1.381 -0.091 1.00 0.00 O HETATM 37 CB DLY A 3 3.489 0.725 1.825 1.00 0.00 C HETATM 38 CG DLY A 3 3.253 -0.366 2.871 1.00 0.00 C HETATM 39 CD DLY A 3 1.772 -0.454 3.245 1.00 0.00 C HETATM 40 CE DLY A 3 1.408 -1.867 3.709 1.00 0.00 C HETATM 41 NZ DLY A 3 2.616 -2.594 4.158 1.00 0.00 N HETATM 0 HZ2 DLY A 3 2.537 -3.552 4.498 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 3.527 -2.137 4.127 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.592 -1.327 2.483 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.845 -0.155 3.762 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.685 -1.814 4.523 1.00 0.00 H new HETATM 0 HE2 DLY A 3 0.931 -2.412 2.894 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.550 0.261 4.037 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.159 -0.180 2.386 1.00 0.00 H new HETATM 0 HB3 DLY A 3 4.554 0.948 1.761 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.989 1.643 2.133 1.00 0.00 H new HETATM 0 HA DLY A 3 3.856 0.134 -0.162 1.00 0.00 H new HETATM 0 H DLY A 3 1.253 -0.981 0.199 1.00 0.00 H new HETATM 54 N DLE A 4 2.798 2.204 -1.003 1.00 0.00 N HETATM 55 CA DLE A 4 2.121 3.267 -1.728 1.00 0.00 C HETATM 56 CB DLE A 4 1.898 2.863 -3.187 1.00 0.00 C HETATM 57 CG DLE A 4 1.959 1.363 -3.484 1.00 0.00 C HETATM 58 CD1 DLE A 4 3.376 0.821 -3.283 1.00 0.00 C HETATM 59 CD2 DLE A 4 1.423 1.060 -4.885 1.00 0.00 C HETATM 60 C DLE A 4 2.905 4.571 -1.564 1.00 0.00 C HETATM 61 O DLE A 4 4.122 4.549 -1.391 1.00 0.00 O HETATM 0 HD23 DLE A 4 0.386 1.389 -4.957 1.00 0.00 H new HETATM 0 HD22 DLE A 4 2.023 1.588 -5.626 1.00 0.00 H new HETATM 0 HD21 DLE A 4 1.477 -0.013 -5.071 1.00 0.00 H new HETATM 0 HD13 DLE A 4 4.062 1.338 -3.954 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.685 0.985 -2.251 1.00 0.00 H new HETATM 0 HD11 DLE A 4 3.391 -0.247 -3.501 1.00 0.00 H new HETATM 0 HG DLE A 4 1.313 0.847 -2.773 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.924 3.236 -3.502 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.645 3.366 -3.801 1.00 0.00 H new HETATM 0 HA DLE A 4 1.128 3.438 -1.313 1.00 0.00 H new HETATM 73 N DAL A 5 2.174 5.674 -1.622 1.00 0.00 N HETATM 74 CA DAL A 5 2.785 6.985 -1.482 1.00 0.00 C HETATM 75 CB DAL A 5 3.827 6.945 -0.361 1.00 0.00 C HETATM 76 C DAL A 5 1.695 8.027 -1.227 1.00 0.00 C HETATM 77 O DAL A 5 0.507 7.716 -1.296 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.343 6.668 0.576 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.595 6.211 -0.604 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.286 7.928 -0.255 1.00 0.00 H new HETATM 0 HA DAL A 5 3.302 7.267 -2.399 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.453 5.520 -2.327 1.00 0.00 H new HETATM 83 N DGL A 6 2.138 9.242 -0.940 1.00 0.00 N HETATM 84 CA DGL A 6 1.214 10.332 -0.676 1.00 0.00 C HETATM 85 C DGL A 6 0.037 9.838 0.169 1.00 0.00 C HETATM 86 O DGL A 6 -1.060 9.637 -0.347 1.00 0.00 O HETATM 87 CB DGL A 6 1.927 11.501 0.008 1.00 0.00 C HETATM 88 CG DGL A 6 1.506 12.836 -0.611 1.00 0.00 C HETATM 89 CD DGL A 6 2.306 13.994 -0.011 1.00 0.00 C HETATM 90 OE1 DGL A 6 1.863 14.611 0.970 1.00 0.00 O HETATM 91 OE2 DGL A 6 3.425 14.247 -0.600 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.658 12.805 -1.690 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.441 12.999 -0.443 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.867 15.000 -0.154 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.695 11.500 1.073 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.006 11.378 -0.083 1.00 0.00 H new HETATM 0 HA DGL A 6 0.826 10.692 -1.629 1.00 0.00 H new HETATM 0 H2 DGL A 6 2.979 9.409 -1.493 1.00 0.00 H new ATOM 99 N GLY A 7 0.308 9.656 1.453 1.00 0.00 N ATOM 100 CA GLY A 7 -0.714 9.190 2.374 1.00 0.00 C ATOM 101 C GLY A 7 -0.645 7.672 2.547 1.00 0.00 C ATOM 102 O GLY A 7 -0.735 7.165 3.664 1.00 0.00 O ATOM 0 H GLY A 7 1.221 9.823 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.586 9.676 3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.699 9.473 2.003 1.00 0.00 H new HETATM 106 N DAS A 8 -0.484 6.986 1.424 1.00 0.00 N HETATM 107 CA DAS A 8 -0.401 5.536 1.438 1.00 0.00 C HETATM 108 C DAS A 8 -0.676 5.000 0.030 1.00 0.00 C HETATM 109 O DAS A 8 -0.315 5.634 -0.960 1.00 0.00 O HETATM 110 CB DAS A 8 0.995 5.068 1.856 1.00 0.00 C HETATM 111 CG DAS A 8 1.973 6.189 2.210 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.024 7.230 1.537 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.717 5.959 3.239 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.311 6.724 3.391 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.897 4.406 2.717 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.421 4.477 1.046 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.136 5.163 2.152 1.00 0.00 H new HETATM 0 H DAS A 8 -0.699 7.476 0.556 1.00 0.00 H new HETATM 119 N DLY A 9 -1.313 3.839 -0.011 1.00 0.00 N HETATM 120 CA DLY A 9 -1.642 3.212 -1.280 1.00 0.00 C HETATM 121 C DLY A 9 -2.541 2.001 -1.027 1.00 0.00 C HETATM 122 O DLY A 9 -3.765 2.119 -1.031 1.00 0.00 O HETATM 123 CB DLY A 9 -2.247 4.236 -2.244 1.00 0.00 C HETATM 124 CG DLY A 9 -1.418 4.339 -3.525 1.00 0.00 C HETATM 125 CD DLY A 9 -1.349 2.990 -4.243 1.00 0.00 C HETATM 126 CE DLY A 9 -2.750 2.466 -4.563 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.580 3.538 -5.158 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.545 3.346 -5.428 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.187 4.469 -5.298 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.857 5.085 -4.187 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.411 4.679 -3.284 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.682 1.625 -5.253 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.222 2.094 -3.654 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -0.777 3.094 -5.165 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -0.821 2.269 -3.619 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.269 3.949 -2.490 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.297 5.211 -1.760 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.739 2.844 -1.768 1.00 0.00 H new HETATM 0 H DLY A 9 -1.678 3.451 0.859 1.00 0.00 H new HETATM 140 N DTY A 10 -1.897 0.862 -0.814 1.00 0.00 N HETATM 141 CA DTY A 10 -2.623 -0.371 -0.560 1.00 0.00 C HETATM 142 C DTY A 10 -1.661 -1.547 -0.381 1.00 0.00 C HETATM 143 O DTY A 10 -0.678 -1.444 0.352 1.00 0.00 O HETATM 144 CB DTY A 10 -3.386 -0.150 0.748 1.00 0.00 C HETATM 145 CG DTY A 10 -2.492 -0.092 1.988 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.685 -0.988 3.021 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.492 0.855 2.075 1.00 0.00 C HETATM 148 CE1 DTY A 10 -1.844 -0.934 4.188 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.651 0.908 3.242 1.00 0.00 C HETATM 150 CZ DTY A 10 -0.869 0.011 4.241 1.00 0.00 C HETATM 151 OH DTY A 10 -0.074 0.062 5.344 1.00 0.00 O HETATM 0 HH DTY A 10 0.274 0.971 5.455 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.143 1.650 3.323 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -1.986 -1.635 5.010 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.339 1.563 1.260 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -3.474 -1.736 2.953 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -3.949 0.780 0.675 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -4.112 -0.953 0.873 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.283 -0.606 -1.395 1.00 0.00 H new HETATM 0 H DTY A 10 -0.878 0.855 -0.852 1.00 0.00 H new HETATM 161 N DTY A 11 -1.977 -2.638 -1.064 1.00 0.00 N HETATM 162 CA DTY A 11 -1.153 -3.832 -0.990 1.00 0.00 C HETATM 163 C DTY A 11 -1.965 -5.029 -0.489 1.00 0.00 C HETATM 164 O DTY A 11 -2.778 -5.584 -1.225 1.00 0.00 O HETATM 165 CB DTY A 11 -0.686 -4.111 -2.420 1.00 0.00 C HETATM 166 CG DTY A 11 -1.721 -3.764 -3.491 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.710 -2.519 -4.085 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.667 -4.698 -3.865 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.684 -2.192 -5.093 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.642 -4.372 -4.873 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.603 -3.135 -5.438 1.00 0.00 C HETATM 172 OH DTY A 11 -4.523 -2.827 -6.390 1.00 0.00 O HETATM 0 HH DTY A 11 -5.113 -3.596 -6.535 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.394 -5.100 -5.177 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.686 -1.212 -5.569 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.676 -5.682 -3.397 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -0.963 -1.782 -3.791 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.224 -3.543 -2.611 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.427 -5.166 -2.508 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.322 -3.683 -0.300 1.00 0.00 H new HETATM 182 N DIL A 12 -1.715 -5.390 0.761 1.00 0.00 N HETATM 183 CA DIL A 12 -2.412 -6.510 1.369 1.00 0.00 C HETATM 184 C DIL A 12 -1.445 -7.274 2.278 1.00 0.00 C HETATM 185 O DIL A 12 -0.628 -6.669 2.969 1.00 0.00 O HETATM 186 CB DIL A 12 -3.677 -6.030 2.083 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.313 -4.855 1.338 1.00 0.00 C HETATM 188 CG2 DIL A 12 -4.663 -7.183 2.285 1.00 0.00 C HETATM 189 CD1 DIL A 12 -5.006 -5.327 0.058 1.00 0.00 C HETATM 0 HG23 DIL A 12 -4.944 -7.596 1.316 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -4.195 -7.961 2.888 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -5.554 -6.815 2.795 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -5.036 -4.358 1.985 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -3.548 -4.119 1.091 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.276 -5.802 -0.597 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.787 -6.044 0.310 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.450 -4.472 -0.452 1.00 0.00 H new HETATM 0 HB DIL A 12 -3.396 -5.670 3.073 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.751 -7.208 0.604 1.00 0.00 H new HETATM 0 H DIL A 12 -0.731 -5.225 0.974 1.00 0.00 H new HETATM 201 N DCY A 13 -1.573 -8.593 2.248 1.00 0.00 N HETATM 202 CA DCY A 13 -0.722 -9.445 3.060 1.00 0.00 C HETATM 203 C DCY A 13 -1.475 -10.746 3.344 1.00 0.00 C HETATM 204 O DCY A 13 -1.626 -11.141 4.500 1.00 0.00 O HETATM 205 CB DCY A 13 0.628 -9.703 2.387 1.00 0.00 C HETATM 206 SG DCY A 13 1.923 -9.952 3.656 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.562 -10.582 1.746 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.891 -8.861 1.747 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.495 -8.944 4.001 1.00 0.00 H new HETATM 0 H DCY A 13 -2.501 -8.914 1.972 1.00 0.00 H new TER 212 DCY A 13