USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (50 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 DAR H2 : A 2 DAR N : A 1 DXX C :(H bumps) USER MOD NoAdj-H: A 3 DGL H2 : A 3 DGL N : A 2 DAR C :(H bumps) USER MOD NoAdj-H: A 3 DGL H : A 3 DGL N : A 2 DAR C :(H bumps) USER MOD NoAdj-H: A 5 DAR HA : A 5 DAR CA : A 9 CYS SG :(H bumps) USER MOD NoAdj-H: A 5 DAR H2 : A 5 DAR N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAR H : A 5 DAR N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 6 DIL H2 : A 6 DIL N : A 5 DAR C :(H bumps) USER MOD NoAdj-H: A 6 DIL H : A 6 DIL N : A 5 DAR C :(H bumps) USER MOD Single : A 1 DXX O1 : rot 30:sc= 0 USER MOD Single : A 3 DGL OE2 : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 2 -4.375 -1.611 2.130 1.00 0.00 N HETATM 2 CA DAR A 2 -3.208 -1.815 1.224 1.00 0.00 C HETATM 3 CB DAR A 2 -2.305 -2.947 1.795 1.00 0.00 C HETATM 4 CG DAR A 2 -2.881 -4.383 1.714 1.00 0.00 C HETATM 5 CD DAR A 2 -2.031 -5.459 2.421 1.00 0.00 C HETATM 6 NE DAR A 2 -0.721 -5.705 1.764 1.00 0.00 N HETATM 7 CZ DAR A 2 0.218 -6.549 2.231 1.00 0.00 C HETATM 8 NH1 DAR A 2 0.083 -7.269 3.343 1.00 0.00 N HETATM 9 NH2 DAR A 2 1.340 -6.674 1.550 1.00 0.00 N HETATM 10 C DAR A 2 -2.438 -0.469 1.023 1.00 0.00 C HETATM 11 O DAR A 2 -1.307 -0.307 1.493 1.00 0.00 O HETATM 0 HH22 DAR A 2 2.069 -7.306 1.880 1.00 0.00 H new HETATM 0 HH21 DAR A 2 1.479 -6.138 0.693 1.00 0.00 H new HETATM 0 HH12 DAR A 2 0.834 -7.891 3.642 1.00 0.00 H new HETATM 0 HH11 DAR A 2 -0.771 -7.199 3.896 1.00 0.00 H new HETATM 0 HG3 DAR A 2 -3.880 -4.384 2.150 1.00 0.00 H new HETATM 0 HG2 DAR A 2 -2.991 -4.657 0.665 1.00 0.00 H new HETATM 0 HE DAR A 2 -0.520 -5.200 0.901 1.00 0.00 H new HETATM 0 HD3 DAR A 2 -1.859 -5.155 3.453 1.00 0.00 H new HETATM 0 HD2 DAR A 2 -2.593 -6.392 2.453 1.00 0.00 H new HETATM 0 HB3 DAR A 2 -1.354 -2.928 1.263 1.00 0.00 H new HETATM 0 HB2 DAR A 2 -2.091 -2.721 2.840 1.00 0.00 H new HETATM 0 HA DAR A 2 -3.547 -2.130 0.237 1.00 0.00 H new HETATM 0 H DAR A 2 -4.473 -2.180 2.971 1.00 0.00 H new HETATM 25 N DGL A 3 -3.047 0.485 0.277 1.00 0.00 N HETATM 26 CA DGL A 3 -2.440 1.824 -0.006 1.00 0.00 C HETATM 27 C DGL A 3 -1.025 1.825 -0.669 1.00 0.00 C HETATM 28 O DGL A 3 -0.183 2.646 -0.294 1.00 0.00 O HETATM 29 CB DGL A 3 -3.467 2.779 -0.678 1.00 0.00 C HETATM 30 CG DGL A 3 -4.115 2.389 -2.032 1.00 0.00 C HETATM 31 CD DGL A 3 -3.222 2.540 -3.270 1.00 0.00 C HETATM 32 OE1 DGL A 3 -2.792 3.674 -3.575 1.00 0.00 O HETATM 33 OE2 DGL A 3 -2.956 1.524 -3.949 1.00 0.00 O HETATM 0 HG3 DGL A 3 -4.444 1.352 -1.970 1.00 0.00 H new HETATM 0 HG2 DGL A 3 -5.007 2.999 -2.175 1.00 0.00 H new HETATM 0 HE2 DGL A 3 -2.390 1.777 -4.708 1.00 0.00 H new HETATM 0 HB3 DGL A 3 -4.276 2.939 0.035 1.00 0.00 H new HETATM 0 HB2 DGL A 3 -2.972 3.740 -0.820 1.00 0.00 H new HETATM 0 HA DGL A 3 -2.204 2.235 0.976 1.00 0.00 H new ATOM 40 N GLY A 4 -0.778 0.920 -1.632 1.00 0.00 N ATOM 41 CA GLY A 4 0.543 0.777 -2.291 1.00 0.00 C ATOM 42 C GLY A 4 1.493 -0.305 -1.700 1.00 0.00 C ATOM 43 O GLY A 4 2.572 -0.499 -2.267 1.00 0.00 O ATOM 0 H GLY A 4 -1.481 0.267 -1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.378 0.549 -3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.052 1.740 -2.249 1.00 0.00 H new HETATM 47 N DAR A 5 1.113 -1.006 -0.607 1.00 0.00 N HETATM 48 CA DAR A 5 1.948 -2.053 0.036 1.00 0.00 C HETATM 49 CB DAR A 5 1.478 -3.483 -0.342 1.00 0.00 C HETATM 50 CG DAR A 5 1.596 -3.889 -1.831 1.00 0.00 C HETATM 51 CD DAR A 5 1.200 -5.352 -2.118 1.00 0.00 C HETATM 52 NE DAR A 5 -0.254 -5.593 -1.936 1.00 0.00 N HETATM 53 CZ DAR A 5 -0.818 -6.807 -1.801 1.00 0.00 C HETATM 54 NH1 DAR A 5 -2.125 -6.866 -1.620 1.00 0.00 N HETATM 55 NH2 DAR A 5 -0.141 -7.952 -1.839 1.00 0.00 N HETATM 56 C DAR A 5 1.868 -1.796 1.567 1.00 0.00 C HETATM 57 O DAR A 5 1.034 -2.372 2.275 1.00 0.00 O HETATM 0 HH22 DAR A 5 -0.633 -8.839 -1.729 1.00 0.00 H new HETATM 0 HH21 DAR A 5 0.869 -7.943 -1.978 1.00 0.00 H new HETATM 0 HH12 DAR A 5 -2.585 -7.770 -1.514 1.00 0.00 H new HETATM 0 HH11 DAR A 5 -2.674 -6.007 -1.586 1.00 0.00 H new HETATM 0 HG3 DAR A 5 0.966 -3.230 -2.427 1.00 0.00 H new HETATM 0 HG2 DAR A 5 2.623 -3.731 -2.159 1.00 0.00 H new HETATM 0 HE DAR A 5 -0.869 -4.780 -1.912 1.00 0.00 H new HETATM 0 HD3 DAR A 5 1.483 -5.608 -3.139 1.00 0.00 H new HETATM 0 HD2 DAR A 5 1.760 -6.013 -1.457 1.00 0.00 H new HETATM 0 HB3 DAR A 5 2.051 -4.196 0.250 1.00 0.00 H new HETATM 0 HB2 DAR A 5 0.435 -3.587 -0.044 1.00 0.00 H new HETATM 71 N DIL A 6 2.756 -0.914 2.070 1.00 0.00 N HETATM 72 CA DIL A 6 2.812 -0.542 3.517 1.00 0.00 C HETATM 73 C DIL A 6 3.642 -1.623 4.274 1.00 0.00 C HETATM 74 O DIL A 6 3.060 -2.455 4.977 1.00 0.00 O HETATM 75 CB DIL A 6 3.233 0.965 3.717 1.00 0.00 C HETATM 76 CG1 DIL A 6 2.399 2.010 2.909 1.00 0.00 C HETATM 77 CG2 DIL A 6 3.287 1.377 5.210 1.00 0.00 C HETATM 78 CD1 DIL A 6 0.884 2.062 3.180 1.00 0.00 C HETATM 0 HG23 DIL A 6 2.304 1.243 5.660 1.00 0.00 H new HETATM 0 HG22 DIL A 6 4.014 0.755 5.733 1.00 0.00 H new HETATM 0 HG21 DIL A 6 3.582 2.423 5.288 1.00 0.00 H new HETATM 0 HG13 DIL A 6 2.812 2.999 3.108 1.00 0.00 H new HETATM 0 HG12 DIL A 6 2.546 1.811 1.847 1.00 0.00 H new HETATM 0 HD13 DIL A 6 0.440 1.094 2.949 1.00 0.00 H new HETATM 0 HD12 DIL A 6 0.710 2.300 4.229 1.00 0.00 H new HETATM 0 HD11 DIL A 6 0.428 2.829 2.554 1.00 0.00 H new HETATM 0 HB DIL A 6 4.239 0.992 3.298 1.00 0.00 H new HETATM 0 HA DIL A 6 1.824 -0.559 3.978 1.00 0.00 H new ATOM 90 N GLY A 7 4.974 -1.599 4.117 1.00 0.00 N ATOM 91 CA GLY A 7 5.888 -2.583 4.746 1.00 0.00 C ATOM 92 C GLY A 7 6.440 -3.555 3.686 1.00 0.00 C ATOM 93 O GLY A 7 7.613 -3.464 3.314 1.00 0.00 O ATOM 0 H GLY A 7 5.455 -0.899 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.711 -2.063 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.358 -3.140 5.519 1.00 0.00 H new ATOM 97 N GLY A 8 5.582 -4.477 3.219 1.00 0.00 N ATOM 98 CA GLY A 8 5.952 -5.465 2.176 1.00 0.00 C ATOM 99 C GLY A 8 5.434 -5.029 0.791 1.00 0.00 C ATOM 100 O GLY A 8 4.382 -5.501 0.349 1.00 0.00 O ATOM 0 H GLY A 8 4.620 -4.564 3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.036 -5.576 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.539 -6.441 2.432 1.00 0.00 H new ATOM 104 N CYS A 9 6.193 -4.139 0.123 1.00 0.00 N ATOM 105 CA CYS A 9 5.835 -3.604 -1.215 1.00 0.00 C ATOM 106 C CYS A 9 6.217 -2.101 -1.307 1.00 0.00 C ATOM 107 O CYS A 9 5.342 -1.236 -1.280 1.00 0.00 O ATOM 108 CB CYS A 9 4.374 -3.856 -1.657 1.00 0.00 C ATOM 109 SG CYS A 9 3.187 -2.864 -0.687 1.00 0.00 S ATOM 0 H CYS A 9 7.070 -3.769 0.490 1.00 0.00 H new ATOM 0 HA CYS A 9 6.424 -4.176 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.268 -3.616 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.139 -4.914 -1.546 1.00 0.00 H new HETATM 115 N NH2 A 10 7.490 -1.724 -1.408 1.00 0.00 N TER 118 NH2 A 10 HETATM 119 C1 DXX A 1 -7.023 0.337 2.949 1.00 0.00 C HETATM 120 O1 DXX A 1 -7.587 0.930 1.844 1.00 0.00 O HETATM 121 OXT DXX A 1 -6.773 0.932 3.997 1.00 0.00 O HETATM 122 CA DXX A 1 -6.722 -1.164 2.745 1.00 0.00 C HETATM 123 CB DXX A 1 -7.994 -1.976 2.429 1.00 0.00 C HETATM 124 C DXX A 1 -5.617 -1.359 1.675 1.00 0.00 C HETATM 125 O DXX A 1 -5.886 -1.263 0.472 1.00 0.00 O HETATM 0 HB3 DXX A 1 -8.700 -1.882 3.254 1.00 0.00 H new HETATM 0 HB2 DXX A 1 -8.451 -1.596 1.515 1.00 0.00 H new HETATM 0 HB1 DXX A 1 -7.732 -3.025 2.294 1.00 0.00 H new HETATM 0 HA DXX A 1 -6.342 -1.559 3.688 1.00 0.00 H new HETATM 0 H1 DXX A 1 -7.327 1.874 1.811 1.00 0.00 H new