USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 165:sc= 2.11 (180deg=1.41) 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 165:sc= 0 USER MOD Single : A 10 DTY OH : rot -150:sc= -4.48! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.266 -6.512 4.062 1.00 0.00 N ATOM 2 CA CYS A 1 2.195 -6.062 3.040 1.00 0.00 C ATOM 3 C CYS A 1 1.484 -5.026 2.167 1.00 0.00 C ATOM 4 O CYS A 1 0.333 -5.219 1.779 1.00 0.00 O ATOM 5 CB CYS A 1 2.736 -7.230 2.213 1.00 0.00 C ATOM 6 SG CYS A 1 2.142 -8.815 2.906 1.00 0.00 S ATOM 0 H1 CYS A 1 1.628 -7.383 4.501 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.165 -5.774 4.788 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.339 -6.701 3.630 1.00 0.00 H new ATOM 0 HA CYS A 1 3.064 -5.603 3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.413 -7.133 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.826 -7.210 2.210 1.00 0.00 H new HETATM 12 N DTY A 2 2.200 -3.947 1.883 1.00 0.00 N HETATM 13 CA DTY A 2 1.651 -2.880 1.063 1.00 0.00 C HETATM 14 C DTY A 2 2.508 -1.617 1.162 1.00 0.00 C HETATM 15 O DTY A 2 3.721 -1.697 1.354 1.00 0.00 O HETATM 16 CB DTY A 2 1.687 -3.394 -0.377 1.00 0.00 C HETATM 17 CG DTY A 2 3.041 -3.216 -1.068 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.100 -2.704 -2.349 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.202 -3.566 -0.411 1.00 0.00 C HETATM 20 CE1 DTY A 2 4.374 -2.536 -2.998 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.476 -3.397 -1.060 1.00 0.00 C HETATM 22 CZ DTY A 2 5.499 -2.890 -2.323 1.00 0.00 C HETATM 23 OH DTY A 2 6.702 -2.732 -2.937 1.00 0.00 O HETATM 0 HH DTY A 2 7.418 -3.025 -2.335 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.401 -3.669 -0.552 1.00 0.00 H new HETATM 0 HE1 DTY A 2 4.435 -2.133 -4.009 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.155 -3.971 0.600 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.183 -2.427 -2.868 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.425 -4.452 -0.381 1.00 0.00 H new HETATM 0 HB2 DTY A 2 0.924 -2.875 -0.957 1.00 0.00 H new HETATM 0 HA DTY A 2 0.643 -2.624 1.391 1.00 0.00 H new HETATM 0 H DTY A 2 3.051 -3.789 2.423 1.00 0.00 H new HETATM 33 N DLY A 3 1.843 -0.478 1.029 1.00 0.00 N HETATM 34 CA DLY A 3 2.529 0.802 1.101 1.00 0.00 C HETATM 35 C DLY A 3 1.913 1.764 0.085 1.00 0.00 C HETATM 36 O DLY A 3 0.692 1.876 -0.008 1.00 0.00 O HETATM 37 CB DLY A 3 2.521 1.334 2.536 1.00 0.00 C HETATM 38 CG DLY A 3 2.781 0.208 3.540 1.00 0.00 C HETATM 39 CD DLY A 3 1.499 -0.575 3.828 1.00 0.00 C HETATM 40 CE DLY A 3 1.794 -2.068 3.993 1.00 0.00 C HETATM 41 NZ DLY A 3 1.991 -2.404 5.420 1.00 0.00 N HETATM 0 HZ2 DLY A 3 2.197 -3.365 5.694 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 1.921 -1.675 6.130 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.543 -0.466 3.147 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.173 0.626 4.467 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.970 -2.654 3.586 1.00 0.00 H new HETATM 0 HE2 DLY A 3 2.685 -2.333 3.425 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.030 -0.191 4.734 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.789 -0.429 3.014 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.282 2.107 2.645 1.00 0.00 H new HETATM 0 HB2 DLY A 3 1.560 1.801 2.749 1.00 0.00 H new HETATM 0 HA DLY A 3 3.580 0.687 0.834 1.00 0.00 H new HETATM 0 H DLY A 3 1.079 -0.611 0.366 1.00 0.00 H new HETATM 54 N DLE A 4 2.786 2.436 -0.652 1.00 0.00 N HETATM 55 CA DLE A 4 2.343 3.385 -1.658 1.00 0.00 C HETATM 56 CB DLE A 4 2.601 2.837 -3.063 1.00 0.00 C HETATM 57 CG DLE A 4 2.672 1.314 -3.186 1.00 0.00 C HETATM 58 CD1 DLE A 4 1.488 0.650 -2.479 1.00 0.00 C HETATM 59 CD2 DLE A 4 4.014 0.785 -2.676 1.00 0.00 C HETATM 60 C DLE A 4 3.000 4.742 -1.398 1.00 0.00 C HETATM 61 O DLE A 4 4.104 4.808 -0.860 1.00 0.00 O HETATM 0 HD23 DLE A 4 4.823 1.221 -3.262 1.00 0.00 H new HETATM 0 HD22 DLE A 4 4.138 1.057 -1.628 1.00 0.00 H new HETATM 0 HD21 DLE A 4 4.038 -0.300 -2.775 1.00 0.00 H new HETATM 0 HD13 DLE A 4 1.500 0.916 -1.422 1.00 0.00 H new HETATM 0 HD12 DLE A 4 0.556 0.993 -2.929 1.00 0.00 H new HETATM 0 HD11 DLE A 4 1.563 -0.433 -2.582 1.00 0.00 H new HETATM 0 HG DLE A 4 2.603 1.053 -4.242 1.00 0.00 H new HETATM 0 HB3 DLE A 4 1.812 3.199 -3.723 1.00 0.00 H new HETATM 0 HB2 DLE A 4 3.539 3.255 -3.428 1.00 0.00 H new HETATM 0 HA DLE A 4 1.265 3.534 -1.592 1.00 0.00 H new HETATM 73 N DAL A 5 2.293 5.791 -1.791 1.00 0.00 N HETATM 74 CA DAL A 5 2.794 7.143 -1.606 1.00 0.00 C HETATM 75 CB DAL A 5 3.657 7.199 -0.345 1.00 0.00 C HETATM 76 C DAL A 5 1.615 8.116 -1.550 1.00 0.00 C HETATM 77 O DAL A 5 0.459 7.702 -1.626 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.058 6.913 0.519 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.497 6.512 -0.448 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.033 8.213 -0.206 1.00 0.00 H new HETATM 0 HA DAL A 5 3.424 7.437 -2.445 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.696 5.573 -2.589 1.00 0.00 H new HETATM 83 N DGL A 6 1.947 9.391 -1.415 1.00 0.00 N HETATM 84 CA DGL A 6 0.930 10.427 -1.347 1.00 0.00 C HETATM 85 C DGL A 6 0.137 10.307 -0.044 1.00 0.00 C HETATM 86 O DGL A 6 -0.944 10.879 0.083 1.00 0.00 O HETATM 87 CB DGL A 6 1.553 11.818 -1.483 1.00 0.00 C HETATM 88 CG DGL A 6 2.951 11.733 -2.099 1.00 0.00 C HETATM 89 CD DGL A 6 2.945 10.865 -3.358 1.00 0.00 C HETATM 90 OE1 DGL A 6 1.874 10.593 -3.919 1.00 0.00 O HETATM 91 OE2 DGL A 6 4.108 10.467 -3.751 1.00 0.00 O HETATM 0 HG3 DGL A 6 3.305 12.734 -2.345 1.00 0.00 H new HETATM 0 HG2 DGL A 6 3.648 11.319 -1.371 1.00 0.00 H new HETATM 0 HE2 DGL A 6 4.011 9.918 -4.557 1.00 0.00 H new HETATM 0 HB3 DGL A 6 0.915 12.447 -2.104 1.00 0.00 H new HETATM 0 HB2 DGL A 6 1.611 12.292 -0.503 1.00 0.00 H new HETATM 0 HA DGL A 6 0.243 10.290 -2.182 1.00 0.00 H new ATOM 99 N GLY A 7 0.705 9.559 0.891 1.00 0.00 N ATOM 100 CA GLY A 7 0.065 9.357 2.179 1.00 0.00 C ATOM 101 C GLY A 7 -0.148 7.867 2.458 1.00 0.00 C ATOM 102 O GLY A 7 -0.338 7.469 3.606 1.00 0.00 O ATOM 0 H GLY A 7 1.602 9.086 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.679 9.794 2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.894 9.875 2.198 1.00 0.00 H new HETATM 106 N DAS A 8 -0.108 7.087 1.389 1.00 0.00 N HETATM 107 CA DAS A 8 -0.295 5.650 1.504 1.00 0.00 C HETATM 108 C DAS A 8 -0.495 5.053 0.110 1.00 0.00 C HETATM 109 O DAS A 8 -0.023 5.608 -0.881 1.00 0.00 O HETATM 110 CB DAS A 8 0.932 4.985 2.132 1.00 0.00 C HETATM 111 CG DAS A 8 1.883 5.937 2.859 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.385 6.908 2.275 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.106 5.645 4.096 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.889 6.142 4.413 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.594 4.225 2.837 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.487 4.469 1.349 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.165 5.472 2.135 1.00 0.00 H new HETATM 0 H DAS A 8 -0.125 7.532 0.471 1.00 0.00 H new HETATM 119 N DLY A 9 -1.195 3.929 0.078 1.00 0.00 N HETATM 120 CA DLY A 9 -1.464 3.250 -1.178 1.00 0.00 C HETATM 121 C DLY A 9 -2.440 2.098 -0.932 1.00 0.00 C HETATM 122 O DLY A 9 -3.652 2.272 -1.038 1.00 0.00 O HETATM 123 CB DLY A 9 -1.944 4.247 -2.235 1.00 0.00 C HETATM 124 CG DLY A 9 -1.055 4.200 -3.478 1.00 0.00 C HETATM 125 CD DLY A 9 -1.224 2.875 -4.224 1.00 0.00 C HETATM 126 CE DLY A 9 -2.695 2.613 -4.551 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.295 3.790 -5.218 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.275 3.772 -5.501 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -2.729 4.620 -5.395 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.306 5.029 -4.140 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.012 4.328 -3.188 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.780 1.739 -5.197 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.243 2.388 -3.636 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -0.641 2.895 -5.145 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -0.832 2.059 -3.617 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -2.974 4.021 -2.512 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -1.939 5.254 -1.818 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.549 2.813 -1.577 1.00 0.00 H new HETATM 0 H DLY A 9 -1.640 3.607 0.937 1.00 0.00 H new HETATM 140 N DTY A 10 -1.873 0.943 -0.609 1.00 0.00 N HETATM 141 CA DTY A 10 -2.678 -0.237 -0.347 1.00 0.00 C HETATM 142 C DTY A 10 -1.799 -1.484 -0.225 1.00 0.00 C HETATM 143 O DTY A 10 -0.779 -1.464 0.461 1.00 0.00 O HETATM 144 CB DTY A 10 -3.373 0.014 0.993 1.00 0.00 C HETATM 145 CG DTY A 10 -2.564 -0.444 2.209 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.413 -1.791 2.468 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.987 0.488 3.046 1.00 0.00 C HETATM 148 CE1 DTY A 10 -1.653 -2.223 3.612 1.00 0.00 C HETATM 149 CE2 DTY A 10 -1.227 0.057 4.190 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.097 -1.278 4.417 1.00 0.00 C HETATM 151 OH DTY A 10 -0.380 -1.686 5.497 1.00 0.00 O HETATM 0 HH DTY A 10 -0.447 -1.014 6.207 1.00 0.00 H new HETATM 0 HE2 DTY A 10 -0.766 0.784 4.859 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -1.526 -3.284 3.828 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -2.107 1.552 2.841 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -2.869 -2.528 1.807 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -3.582 1.080 1.089 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -4.334 -0.500 0.994 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.385 -0.407 -1.159 1.00 0.00 H new HETATM 0 H DTY A 10 -0.859 0.862 -0.687 1.00 0.00 H new HETATM 161 N DTY A 11 -2.228 -2.539 -0.903 1.00 0.00 N HETATM 162 CA DTY A 11 -1.491 -3.792 -0.880 1.00 0.00 C HETATM 163 C DTY A 11 -2.391 -4.947 -0.436 1.00 0.00 C HETATM 164 O DTY A 11 -3.552 -5.024 -0.835 1.00 0.00 O HETATM 165 CB DTY A 11 -1.037 -4.041 -2.320 1.00 0.00 C HETATM 166 CG DTY A 11 -2.019 -3.536 -3.378 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.931 -2.238 -3.839 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.994 -4.379 -3.873 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.856 -1.763 -4.836 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.919 -3.904 -4.870 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.804 -2.619 -5.302 1.00 0.00 C HETATM 172 OH DTY A 11 -4.677 -2.171 -6.243 1.00 0.00 O HETATM 0 HH DTY A 11 -5.297 -2.891 -6.484 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.693 -4.559 -5.269 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.797 -0.740 -5.208 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.064 -5.404 -3.509 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -1.161 -1.572 -3.449 1.00 0.00 H new HETATM 0 HB3 DTY A 11 -0.072 -3.558 -2.475 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.884 -5.111 -2.462 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.655 -3.734 -0.182 1.00 0.00 H new HETATM 182 N DIL A 12 -1.820 -5.817 0.386 1.00 0.00 N HETATM 183 CA DIL A 12 -2.556 -6.965 0.889 1.00 0.00 C HETATM 184 C DIL A 12 -1.689 -7.716 1.902 1.00 0.00 C HETATM 185 O DIL A 12 -0.917 -7.104 2.639 1.00 0.00 O HETATM 186 CB DIL A 12 -3.914 -6.529 1.445 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.569 -7.661 2.239 1.00 0.00 C HETATM 188 CG2 DIL A 12 -3.782 -5.249 2.273 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.801 -8.888 1.355 1.00 0.00 C HETATM 0 HG23 DIL A 12 -3.103 -5.424 3.107 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.388 -4.449 1.646 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -4.761 -4.961 2.656 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -3.935 -7.931 3.084 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -5.519 -7.319 2.650 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -5.455 -8.620 0.525 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -3.846 -9.242 0.966 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.268 -9.678 1.944 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.571 -6.302 0.605 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.777 -7.661 0.080 1.00 0.00 H new HETATM 0 H DIL A 12 -0.875 -5.630 0.722 1.00 0.00 H new HETATM 201 N DCY A 13 -1.846 -9.031 1.905 1.00 0.00 N HETATM 202 CA DCY A 13 -1.088 -9.873 2.816 1.00 0.00 C HETATM 203 C DCY A 13 -2.075 -10.637 3.700 1.00 0.00 C HETATM 204 O DCY A 13 -3.120 -11.083 3.228 1.00 0.00 O HETATM 205 CB DCY A 13 -0.148 -10.817 2.063 1.00 0.00 C HETATM 206 SG DCY A 13 1.325 -9.901 1.480 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.157 -11.636 2.715 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.669 -11.262 1.215 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.448 -9.251 3.442 1.00 0.00 H new TER 212 DCY A 13