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+ 139:sc= 1.11 (180deg=0.306) 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= -1.36! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.660 -6.408 4.914 1.00 0.00 N ATOM 2 CA CYS A 1 1.805 -5.800 4.259 1.00 0.00 C ATOM 3 C CYS A 1 1.340 -5.213 2.925 1.00 0.00 C ATOM 4 O CYS A 1 0.243 -5.515 2.460 1.00 0.00 O ATOM 5 CB CYS A 1 2.948 -6.800 4.075 1.00 0.00 C ATOM 6 SG CYS A 1 2.653 -7.820 2.585 1.00 0.00 S ATOM 0 H1 CYS A 1 0.946 -7.308 5.349 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.300 -5.767 5.650 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.088 -6.584 4.213 1.00 0.00 H new ATOM 0 HA CYS A 1 2.205 -5.003 4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.895 -6.269 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.028 -7.440 4.954 1.00 0.00 H new HETATM 12 N DTY A 2 2.199 -4.386 2.348 1.00 0.00 N HETATM 13 CA DTY A 2 1.889 -3.754 1.076 1.00 0.00 C HETATM 14 C DTY A 2 2.877 -2.627 0.769 1.00 0.00 C HETATM 15 O DTY A 2 4.089 -2.812 0.877 1.00 0.00 O HETATM 16 CB DTY A 2 2.036 -4.848 0.015 1.00 0.00 C HETATM 17 CG DTY A 2 3.334 -4.764 -0.788 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.299 -5.742 -0.643 1.00 0.00 C HETATM 19 CD2 DTY A 2 3.543 -3.713 -1.658 1.00 0.00 C HETATM 20 CE1 DTY A 2 5.522 -5.663 -1.400 1.00 0.00 C HETATM 21 CE2 DTY A 2 4.765 -3.636 -2.414 1.00 0.00 C HETATM 22 CZ DTY A 2 5.694 -4.615 -2.248 1.00 0.00 C HETATM 23 OH DTY A 2 6.850 -4.541 -2.962 1.00 0.00 O HETATM 0 HH DTY A 2 6.834 -3.741 -3.528 1.00 0.00 H new HETATM 0 HE2 DTY A 2 4.942 -2.811 -3.104 1.00 0.00 H new HETATM 0 HE1 DTY A 2 6.292 -6.427 -1.295 1.00 0.00 H new HETATM 0 HD2 DTY A 2 2.782 -2.941 -1.772 1.00 0.00 H new HETATM 0 HD1 DTY A 2 4.135 -6.573 0.044 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.984 -5.822 0.502 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.191 -4.790 -0.672 1.00 0.00 H new HETATM 0 HA DTY A 2 0.889 -3.322 1.096 1.00 0.00 H new HETATM 0 H DTY A 2 2.991 -4.058 2.901 1.00 0.00 H new HETATM 33 N DLY A 3 2.323 -1.484 0.393 1.00 0.00 N HETATM 34 CA DLY A 3 3.141 -0.327 0.070 1.00 0.00 C HETATM 35 C DLY A 3 2.244 0.794 -0.458 1.00 0.00 C HETATM 36 O DLY A 3 1.049 0.828 -0.167 1.00 0.00 O HETATM 37 CB DLY A 3 3.992 0.081 1.273 1.00 0.00 C HETATM 38 CG DLY A 3 3.379 -0.433 2.577 1.00 0.00 C HETATM 39 CD DLY A 3 1.935 0.051 2.734 1.00 0.00 C HETATM 40 CE DLY A 3 1.158 -0.844 3.700 1.00 0.00 C HETATM 41 NZ DLY A 3 1.879 -0.967 4.987 1.00 0.00 N HETATM 0 HZ2 DLY A 3 1.487 -1.534 5.739 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 2.768 -0.485 5.122 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.404 -1.523 2.590 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.975 -0.090 3.423 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.165 -0.428 3.871 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.019 -1.831 3.259 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.930 1.078 3.100 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.442 0.057 1.762 1.00 0.00 H new HETATM 0 HB3 DLY A 3 5.001 -0.315 1.160 1.00 0.00 H new HETATM 0 HB2 DLY A 3 4.078 1.167 1.311 1.00 0.00 H new HETATM 0 HA DLY A 3 3.849 -0.570 -0.723 1.00 0.00 H new HETATM 0 H DLY A 3 1.313 -1.450 0.252 1.00 0.00 H new HETATM 54 N DLE A 4 2.854 1.685 -1.226 1.00 0.00 N HETATM 55 CA DLE A 4 2.125 2.806 -1.797 1.00 0.00 C HETATM 56 CB DLE A 4 1.757 2.518 -3.255 1.00 0.00 C HETATM 57 CG DLE A 4 1.722 1.043 -3.660 1.00 0.00 C HETATM 58 CD1 DLE A 4 0.708 0.268 -2.816 1.00 0.00 C HETATM 59 CD2 DLE A 4 3.119 0.422 -3.590 1.00 0.00 C HETATM 60 C DLE A 4 2.940 4.087 -1.610 1.00 0.00 C HETATM 61 O DLE A 4 4.165 4.039 -1.512 1.00 0.00 O HETATM 0 HD23 DLE A 4 3.788 0.954 -4.266 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.499 0.496 -2.571 1.00 0.00 H new HETATM 0 HD21 DLE A 4 3.066 -0.627 -3.883 1.00 0.00 H new HETATM 0 HD13 DLE A 4 0.984 0.335 -1.764 1.00 0.00 H new HETATM 0 HD12 DLE A 4 -0.285 0.694 -2.959 1.00 0.00 H new HETATM 0 HD11 DLE A 4 0.702 -0.778 -3.123 1.00 0.00 H new HETATM 0 HG DLE A 4 1.393 0.981 -4.697 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.777 2.952 -3.454 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.471 3.034 -3.898 1.00 0.00 H new HETATM 0 HA DLE A 4 1.179 2.951 -1.276 1.00 0.00 H new HETATM 73 N DAL A 5 2.226 5.203 -1.566 1.00 0.00 N HETATM 74 CA DAL A 5 2.868 6.494 -1.393 1.00 0.00 C HETATM 75 CB DAL A 5 3.863 6.419 -0.232 1.00 0.00 C HETATM 76 C DAL A 5 1.797 7.565 -1.172 1.00 0.00 C HETATM 77 O DAL A 5 0.603 7.274 -1.228 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.335 6.151 0.683 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.619 5.664 -0.449 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.345 7.388 -0.102 1.00 0.00 H new HETATM 0 HA DAL A 5 3.429 6.766 -2.287 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.530 5.074 -2.300 1.00 0.00 H new HETATM 83 N DGL A 6 2.263 8.781 -0.927 1.00 0.00 N HETATM 84 CA DGL A 6 1.359 9.896 -0.698 1.00 0.00 C HETATM 85 C DGL A 6 0.191 9.459 0.186 1.00 0.00 C HETATM 86 O DGL A 6 -0.923 9.268 -0.300 1.00 0.00 O HETATM 87 CB DGL A 6 2.101 11.084 -0.081 1.00 0.00 C HETATM 88 CG DGL A 6 1.671 12.398 -0.736 1.00 0.00 C HETATM 89 CD DGL A 6 2.492 13.573 -0.198 1.00 0.00 C HETATM 90 OE1 DGL A 6 3.335 14.123 -0.922 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.229 13.909 1.019 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.795 12.328 -1.817 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.612 12.573 -0.547 1.00 0.00 H new HETATM 0 HE2 DGL A 6 2.798 14.662 1.281 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.902 11.125 0.990 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.176 10.948 -0.201 1.00 0.00 H new HETATM 0 HA DGL A 6 0.959 10.219 -1.659 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.097 8.910 -1.501 1.00 0.00 H new ATOM 99 N GLY A 7 0.483 9.315 1.470 1.00 0.00 N ATOM 100 CA GLY A 7 -0.530 8.905 2.427 1.00 0.00 C ATOM 101 C GLY A 7 -0.519 7.388 2.621 1.00 0.00 C ATOM 102 O GLY A 7 -0.628 6.901 3.745 1.00 0.00 O ATOM 0 H GLY A 7 1.407 9.475 1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.353 9.399 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.513 9.224 2.080 1.00 0.00 H new HETATM 106 N DAS A 8 -0.387 6.682 1.508 1.00 0.00 N HETATM 107 CA DAS A 8 -0.360 5.230 1.541 1.00 0.00 C HETATM 108 C DAS A 8 -0.697 4.685 0.151 1.00 0.00 C HETATM 109 O DAS A 8 -0.375 5.310 -0.859 1.00 0.00 O HETATM 110 CB DAS A 8 1.028 4.713 1.926 1.00 0.00 C HETATM 111 CG DAS A 8 2.048 5.799 2.277 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.103 6.856 1.630 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.820 5.521 3.272 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.440 6.265 3.423 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.926 4.042 2.779 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.421 4.120 1.100 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.088 4.897 2.281 1.00 0.00 H new HETATM 0 H DAS A 8 -0.608 7.168 0.639 1.00 0.00 H new HETATM 119 N DLY A 9 -1.343 3.529 0.145 1.00 0.00 N HETATM 120 CA DLY A 9 -1.728 2.894 -1.104 1.00 0.00 C HETATM 121 C DLY A 9 -2.606 1.677 -0.803 1.00 0.00 C HETATM 122 O DLY A 9 -3.829 1.790 -0.742 1.00 0.00 O HETATM 123 CB DLY A 9 -2.385 3.910 -2.041 1.00 0.00 C HETATM 124 CG DLY A 9 -1.652 3.972 -3.383 1.00 0.00 C HETATM 125 CD DLY A 9 -1.609 2.595 -4.049 1.00 0.00 C HETATM 126 CE DLY A 9 -3.008 1.980 -4.127 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.982 2.969 -4.639 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.962 2.710 -4.749 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.673 3.910 -4.882 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.151 4.683 -4.041 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.637 4.338 -3.230 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.992 1.106 -4.779 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.316 1.636 -3.140 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.191 2.685 -5.052 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -0.949 1.935 -3.486 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.428 3.638 -2.204 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.382 4.895 -1.575 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.848 2.529 -1.633 1.00 0.00 H new HETATM 0 H DLY A 9 -1.663 3.143 1.033 1.00 0.00 H new HETATM 140 N DTY A 10 -1.946 0.542 -0.624 1.00 0.00 N HETATM 141 CA DTY A 10 -2.652 -0.694 -0.331 1.00 0.00 C HETATM 142 C DTY A 10 -1.675 -1.864 -0.198 1.00 0.00 C HETATM 143 O DTY A 10 -0.651 -1.750 0.474 1.00 0.00 O HETATM 144 CB DTY A 10 -3.349 -0.474 1.013 1.00 0.00 C HETATM 145 CG DTY A 10 -2.753 0.664 1.844 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.484 1.813 2.066 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.485 0.540 2.373 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.922 2.883 2.849 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.923 1.611 3.155 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.670 2.730 3.355 1.00 0.00 C HETATM 151 OH DTY A 10 -1.140 3.741 4.093 1.00 0.00 O HETATM 0 HH DTY A 10 -0.314 3.435 4.522 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.078 1.527 3.577 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.489 3.796 3.032 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.908 -0.369 2.199 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.486 1.911 1.649 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.404 -0.266 0.834 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.300 -1.397 1.591 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.352 -0.934 -1.131 1.00 0.00 H new HETATM 0 H DTY A 10 -0.930 0.540 -0.713 1.00 0.00 H new HETATM 161 N DTY A 11 -2.025 -2.963 -0.851 1.00 0.00 N HETATM 162 CA DTY A 11 -1.193 -4.153 -0.815 1.00 0.00 C HETATM 163 C DTY A 11 -2.021 -5.391 -0.469 1.00 0.00 C HETATM 164 O DTY A 11 -2.699 -5.951 -1.329 1.00 0.00 O HETATM 165 CB DTY A 11 -0.624 -4.313 -2.227 1.00 0.00 C HETATM 166 CG DTY A 11 -1.412 -3.563 -3.303 1.00 0.00 C HETATM 167 CD1 DTY A 11 -0.833 -2.500 -3.967 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.701 -3.949 -3.610 1.00 0.00 C HETATM 169 CE1 DTY A 11 -1.574 -1.794 -4.980 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.441 -3.243 -4.623 1.00 0.00 C HETATM 171 CZ DTY A 11 -2.841 -2.200 -5.259 1.00 0.00 C HETATM 172 OH DTY A 11 -3.541 -1.533 -6.214 1.00 0.00 O HETATM 0 HH DTY A 11 -4.430 -1.934 -6.308 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.460 -3.537 -4.875 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -1.129 -0.953 -5.511 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.158 -4.788 -3.086 1.00 0.00 H new HETATM 0 HD1 DTY A 11 0.185 -2.195 -3.724 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.407 -3.961 -2.234 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.601 -5.373 -2.480 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.414 -4.053 -0.059 1.00 0.00 H new HETATM 0 H DTY A 11 -3.024 -3.033 -0.658 1.00 0.00 H new HETATM 182 N DIL A 12 -1.938 -5.785 0.794 1.00 0.00 N HETATM 183 CA DIL A 12 -2.672 -6.947 1.265 1.00 0.00 C HETATM 184 C DIL A 12 -1.805 -7.721 2.262 1.00 0.00 C HETATM 185 O DIL A 12 -1.606 -7.278 3.391 1.00 0.00 O HETATM 186 CB DIL A 12 -4.032 -6.531 1.827 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.129 -5.009 1.958 1.00 0.00 C HETATM 188 CG2 DIL A 12 -5.173 -7.108 0.986 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.487 -4.365 0.616 1.00 0.00 C HETATM 0 HG23 DIL A 12 -5.092 -6.742 -0.038 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -5.112 -8.196 0.988 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -6.129 -6.797 1.407 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.883 -4.752 2.702 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -3.180 -4.610 2.315 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -3.718 -4.604 -0.119 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.448 -4.748 0.273 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -4.550 -3.284 0.737 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.129 -6.947 2.830 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.889 -7.622 0.437 1.00 0.00 H new HETATM 0 H DIL A 12 -0.995 -5.604 1.138 1.00 0.00 H new HETATM 201 N DCY A 13 -1.316 -8.865 1.806 1.00 0.00 N HETATM 202 CA DCY A 13 -0.476 -9.706 2.643 1.00 0.00 C HETATM 203 C DCY A 13 -1.281 -10.944 3.042 1.00 0.00 C HETATM 204 O DCY A 13 -1.268 -11.952 2.337 1.00 0.00 O HETATM 205 CB DCY A 13 0.831 -10.077 1.941 1.00 0.00 C HETATM 206 SG DCY A 13 2.255 -9.689 3.024 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.831 -11.138 1.692 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.917 -9.530 1.002 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.187 -9.158 3.540 1.00 0.00 H new TER 212 DCY A 13