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 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 H2 : A 6 DGL N : A 5 DAL 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+ -103:sc= 1.84 (180deg=0.921) 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 180:sc= -1.25! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.326 -7.100 3.757 1.00 0.00 N ATOM 2 CA CYS A 1 3.269 -6.486 2.838 1.00 0.00 C ATOM 3 C CYS A 1 2.488 -5.592 1.874 1.00 0.00 C ATOM 4 O CYS A 1 1.540 -6.043 1.233 1.00 0.00 O ATOM 5 CB CYS A 1 4.101 -7.534 2.097 1.00 0.00 C ATOM 6 SG CYS A 1 3.196 -9.122 2.034 1.00 0.00 S ATOM 0 H1 CYS A 1 2.371 -6.615 4.676 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.364 -7.022 3.371 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.568 -8.104 3.883 1.00 0.00 H new ATOM 0 HA CYS A 1 3.982 -5.880 3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.318 -7.189 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.059 -7.671 2.599 1.00 0.00 H new HETATM 12 N DTY A 2 2.913 -4.340 1.801 1.00 0.00 N HETATM 13 CA DTY A 2 2.265 -3.378 0.925 1.00 0.00 C HETATM 14 C DTY A 2 2.963 -2.019 0.992 1.00 0.00 C HETATM 15 O DTY A 2 4.189 -1.949 1.075 1.00 0.00 O HETATM 16 CB DTY A 2 2.400 -3.940 -0.491 1.00 0.00 C HETATM 17 CG DTY A 2 3.519 -4.972 -0.647 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.312 -6.104 -1.409 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.734 -4.771 -0.025 1.00 0.00 C HETATM 20 CE1 DTY A 2 4.365 -7.075 -1.555 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.787 -5.743 -0.171 1.00 0.00 C HETATM 22 CZ DTY A 2 5.550 -6.848 -0.930 1.00 0.00 C HETATM 23 OH DTY A 2 6.544 -7.765 -1.067 1.00 0.00 O HETATM 0 HH DTY A 2 7.333 -7.469 -0.567 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.752 -5.597 0.315 1.00 0.00 H new HETATM 0 HE1 DTY A 2 4.215 -7.973 -2.154 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.897 -3.877 0.577 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.352 -6.263 -1.900 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.454 -4.398 -0.781 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.580 -3.117 -1.182 1.00 0.00 H new HETATM 0 HA DTY A 2 1.226 -3.230 1.218 1.00 0.00 H new HETATM 0 H DTY A 2 3.723 -4.061 2.354 1.00 0.00 H new HETATM 33 N DLY A 3 2.155 -0.970 0.950 1.00 0.00 N HETATM 34 CA DLY A 3 2.680 0.384 1.004 1.00 0.00 C HETATM 35 C DLY A 3 1.763 1.313 0.205 1.00 0.00 C HETATM 36 O DLY A 3 0.542 1.254 0.340 1.00 0.00 O HETATM 37 CB DLY A 3 2.885 0.821 2.455 1.00 0.00 C HETATM 38 CG DLY A 3 2.429 -0.269 3.427 1.00 0.00 C HETATM 39 CD DLY A 3 0.906 -0.414 3.412 1.00 0.00 C HETATM 40 CE DLY A 3 0.489 -1.859 3.694 1.00 0.00 C HETATM 41 NZ DLY A 3 1.548 -2.565 4.450 1.00 0.00 N HETATM 0 HZ2 DLY A 3 1.420 -3.541 4.716 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 2.406 -2.075 4.705 1.00 0.00 H new HETATM 0 HG3 DLY A 3 2.891 -1.219 3.157 1.00 0.00 H new HETATM 0 HG2 DLY A 3 2.765 -0.026 4.435 1.00 0.00 H new HETATM 0 HE3 DLY A 3 -0.441 -1.871 4.262 1.00 0.00 H new HETATM 0 HE2 DLY A 3 0.296 -2.378 2.755 1.00 0.00 H new HETATM 0 HD3 DLY A 3 0.467 0.247 4.159 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.517 -0.102 2.443 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.938 1.047 2.625 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.327 1.738 2.644 1.00 0.00 H new HETATM 0 HA DLY A 3 3.665 0.430 0.540 1.00 0.00 H new HETATM 0 H DLY A 3 1.299 -1.165 0.431 1.00 0.00 H new HETATM 54 N DLE A 4 2.388 2.152 -0.608 1.00 0.00 N HETATM 55 CA DLE A 4 1.646 3.093 -1.428 1.00 0.00 C HETATM 56 CB DLE A 4 1.360 2.493 -2.807 1.00 0.00 C HETATM 57 CG DLE A 4 1.420 0.967 -2.900 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.843 0.459 -2.654 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.861 0.477 -4.237 1.00 0.00 C HETATM 60 C DLE A 4 2.399 4.423 -1.481 1.00 0.00 C HETATM 61 O DLE A 4 3.624 4.451 -1.377 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.178 0.792 -4.335 1.00 0.00 H new HETATM 0 HD22 DLE A 4 1.447 0.900 -5.053 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.915 -0.611 -4.277 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.514 0.882 -3.401 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.171 0.762 -1.659 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.859 -0.629 -2.726 1.00 0.00 H new HETATM 0 HG DLE A 4 0.788 0.552 -2.115 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.369 2.818 -3.124 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.074 2.909 -3.518 1.00 0.00 H new HETATM 0 HA DLE A 4 0.671 3.296 -0.985 1.00 0.00 H new HETATM 73 N DAL A 5 1.634 5.494 -1.641 1.00 0.00 N HETATM 74 CA DAL A 5 2.215 6.824 -1.708 1.00 0.00 C HETATM 75 CB DAL A 5 3.385 6.921 -0.727 1.00 0.00 C HETATM 76 C DAL A 5 1.129 7.864 -1.424 1.00 0.00 C HETATM 77 O DAL A 5 -0.055 7.533 -1.371 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.028 6.732 0.285 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.142 6.181 -0.989 1.00 0.00 H new HETATM 0 HB1 DAL A 5 3.821 7.919 -0.778 1.00 0.00 H new HETATM 0 HA DAL A 5 2.609 7.021 -2.705 1.00 0.00 H new HETATM 0 H2 DAL A 5 0.839 5.255 -2.233 1.00 0.00 H new HETATM 83 N DGL A 6 1.569 9.101 -1.250 1.00 0.00 N HETATM 84 CA DGL A 6 0.650 10.192 -0.974 1.00 0.00 C HETATM 85 C DGL A 6 0.014 10.013 0.406 1.00 0.00 C HETATM 86 O DGL A 6 -1.039 10.584 0.687 1.00 0.00 O HETATM 87 CB DGL A 6 1.356 11.545 -1.082 1.00 0.00 C HETATM 88 CG DGL A 6 2.652 11.424 -1.886 1.00 0.00 C HETATM 89 CD DGL A 6 2.417 10.664 -3.193 1.00 0.00 C HETATM 90 OE1 DGL A 6 1.262 10.407 -3.562 1.00 0.00 O HETATM 91 OE2 DGL A 6 3.489 10.336 -3.833 1.00 0.00 O HETATM 0 HG3 DGL A 6 3.043 12.418 -2.104 1.00 0.00 H new HETATM 0 HG2 DGL A 6 3.406 10.908 -1.292 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.247 9.853 -4.651 1.00 0.00 H new HETATM 0 HB3 DGL A 6 0.694 12.268 -1.559 1.00 0.00 H new HETATM 0 HB2 DGL A 6 1.577 11.925 -0.084 1.00 0.00 H new HETATM 0 HA DGL A 6 -0.142 10.173 -1.723 1.00 0.00 H new ATOM 99 N GLY A 7 0.681 9.220 1.231 1.00 0.00 N ATOM 100 CA GLY A 7 0.195 8.960 2.576 1.00 0.00 C ATOM 101 C GLY A 7 -0.087 7.470 2.778 1.00 0.00 C ATOM 102 O GLY A 7 -0.114 6.988 3.909 1.00 0.00 O ATOM 0 H GLY A 7 1.554 8.749 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.933 9.296 3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.714 9.534 2.755 1.00 0.00 H new HETATM 106 N DAS A 8 -0.290 6.783 1.664 1.00 0.00 N HETATM 107 CA DAS A 8 -0.570 5.357 1.704 1.00 0.00 C HETATM 108 C DAS A 8 -1.015 4.890 0.317 1.00 0.00 C HETATM 109 O DAS A 8 -0.710 5.534 -0.686 1.00 0.00 O HETATM 110 CB DAS A 8 0.677 4.562 2.094 1.00 0.00 C HETATM 111 CG DAS A 8 1.805 5.392 2.712 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.301 6.351 2.101 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.181 5.013 3.886 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.904 5.594 4.201 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.388 3.785 2.802 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.061 4.058 1.207 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.352 5.187 2.444 1.00 0.00 H new HETATM 0 H DAS A 8 -0.404 7.301 0.793 1.00 0.00 H new HETATM 119 N DLY A 9 -1.726 3.772 0.304 1.00 0.00 N HETATM 120 CA DLY A 9 -2.215 3.211 -0.944 1.00 0.00 C HETATM 121 C DLY A 9 -3.010 1.937 -0.649 1.00 0.00 C HETATM 122 O DLY A 9 -4.238 1.968 -0.591 1.00 0.00 O HETATM 123 CB DLY A 9 -3.004 4.259 -1.731 1.00 0.00 C HETATM 124 CG DLY A 9 -2.601 4.254 -3.208 1.00 0.00 C HETATM 125 CD DLY A 9 -2.067 5.623 -3.635 1.00 0.00 C HETATM 126 CE DLY A 9 -0.559 5.571 -3.883 1.00 0.00 C HETATM 127 NZ DLY A 9 -0.276 5.425 -5.328 1.00 0.00 N HETATM 0 HZ2 DLY A 9 0.688 5.375 -5.656 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -1.045 5.374 -5.996 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.839 3.493 -3.378 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -3.461 3.987 -3.822 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -0.091 6.480 -3.505 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -0.123 4.736 -3.335 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -2.577 5.949 -4.541 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -2.287 6.360 -2.863 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -4.072 4.059 -1.641 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.828 5.247 -1.306 1.00 0.00 H new HETATM 0 HA DLY A 9 -1.381 2.926 -1.585 1.00 0.00 H new HETATM 0 H DLY A 9 -1.936 3.309 1.188 1.00 0.00 H new HETATM 140 N DTY A 10 -2.277 0.849 -0.468 1.00 0.00 N HETATM 141 CA DTY A 10 -2.897 -0.433 -0.179 1.00 0.00 C HETATM 142 C DTY A 10 -1.841 -1.521 0.028 1.00 0.00 C HETATM 143 O DTY A 10 -0.870 -1.317 0.753 1.00 0.00 O HETATM 144 CB DTY A 10 -3.677 -0.240 1.122 1.00 0.00 C HETATM 145 CG DTY A 10 -3.191 0.939 1.969 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.943 2.095 2.036 1.00 0.00 C HETATM 147 CD2 DTY A 10 -2.004 0.845 2.666 1.00 0.00 C HETATM 148 CE1 DTY A 10 -3.487 3.204 2.833 1.00 0.00 C HETATM 149 CE2 DTY A 10 -1.548 1.955 3.463 1.00 0.00 C HETATM 150 CZ DTY A 10 -2.312 3.080 3.507 1.00 0.00 C HETATM 151 OH DTY A 10 -1.880 4.127 4.259 1.00 0.00 O HETATM 0 HH DTY A 10 -1.028 3.895 4.684 1.00 0.00 H new HETATM 0 HE2 DTY A 10 -0.612 1.895 4.018 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -4.070 4.123 2.895 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.412 -0.069 2.614 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.881 2.168 1.486 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.731 -0.093 0.884 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.608 -1.153 1.714 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.534 -0.746 -1.006 1.00 0.00 H new HETATM 0 H DTY A 10 -1.261 0.926 -0.509 1.00 0.00 H new HETATM 161 N DTY A 11 -2.068 -2.652 -0.624 1.00 0.00 N HETATM 162 CA DTY A 11 -1.147 -3.772 -0.521 1.00 0.00 C HETATM 163 C DTY A 11 -1.878 -5.045 -0.092 1.00 0.00 C HETATM 164 O DTY A 11 -2.924 -5.381 -0.648 1.00 0.00 O HETATM 165 CB DTY A 11 -0.571 -3.975 -1.923 1.00 0.00 C HETATM 166 CG DTY A 11 -1.530 -3.591 -3.051 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.581 -2.286 -3.500 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.345 -4.549 -3.620 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.483 -1.925 -4.562 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.247 -4.187 -4.683 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.273 -2.893 -5.101 1.00 0.00 C HETATM 172 OH DTY A 11 -4.125 -2.551 -6.104 1.00 0.00 O HETATM 0 HH DTY A 11 -4.625 -3.343 -6.393 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -3.895 -4.934 -5.142 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.532 -0.899 -4.926 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.306 -5.579 -3.265 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -0.938 -1.529 -3.050 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.341 -3.386 -2.019 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.288 -5.021 -2.041 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.376 -3.568 0.221 1.00 0.00 H new HETATM 182 N DIL A 12 -1.302 -5.719 0.892 1.00 0.00 N HETATM 183 CA DIL A 12 -1.886 -6.948 1.400 1.00 0.00 C HETATM 184 C DIL A 12 -0.768 -7.906 1.813 1.00 0.00 C HETATM 185 O DIL A 12 0.189 -7.504 2.473 1.00 0.00 O HETATM 186 CB DIL A 12 -2.880 -6.644 2.523 1.00 0.00 C HETATM 187 CG1 DIL A 12 -3.497 -5.255 2.347 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.947 -7.736 2.621 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.587 -5.270 1.275 1.00 0.00 C HETATM 0 HG23 DIL A 12 -4.492 -7.798 1.679 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.469 -8.694 2.827 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.641 -7.496 3.427 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -3.918 -4.918 3.294 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -2.721 -4.541 2.071 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.157 -5.584 0.324 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.373 -5.967 1.565 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.008 -4.270 1.171 1.00 0.00 H new HETATM 0 HB DIL A 12 -2.337 -6.638 3.468 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.462 -7.446 0.621 1.00 0.00 H new HETATM 0 H DIL A 12 -0.288 -5.612 0.858 1.00 0.00 H new HETATM 201 N DCY A 13 -0.924 -9.159 1.406 1.00 0.00 N HETATM 202 CA DCY A 13 0.060 -10.178 1.725 1.00 0.00 C HETATM 203 C DCY A 13 -0.672 -11.387 2.310 1.00 0.00 C HETATM 204 O DCY A 13 -0.229 -11.968 3.299 1.00 0.00 O HETATM 205 CB DCY A 13 0.900 -10.555 0.503 1.00 0.00 C HETATM 206 SG DCY A 13 2.305 -9.396 0.327 1.00 0.00 S HETATM 0 HB3 DCY A 13 1.270 -11.575 0.607 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.282 -10.530 -0.395 1.00 0.00 H new HETATM 0 HA DCY A 13 0.763 -9.790 2.462 1.00 0.00 H new HETATM 0 H DCY A 13 -1.913 -9.331 1.586 1.00 0.00 H new TER 212 DCY A 13