USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 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 2 DAR H : A 2 DAR N : A 1 DXX 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 H2 : 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 -41:sc= 0.314 USER MOD Single : A 9 CYS SG : rot -56:sc= -0.155! USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 2 -4.472 -1.560 2.138 1.00 0.00 N HETATM 2 CA DAR A 2 -3.442 -1.804 1.088 1.00 0.00 C HETATM 3 CB DAR A 2 -2.843 -3.231 1.266 1.00 0.00 C HETATM 4 CG DAR A 2 -2.183 -3.592 2.627 1.00 0.00 C HETATM 5 CD DAR A 2 -1.489 -4.969 2.673 1.00 0.00 C HETATM 6 NE DAR A 2 -2.445 -6.101 2.565 1.00 0.00 N HETATM 7 CZ DAR A 2 -2.088 -7.381 2.346 1.00 0.00 C HETATM 8 NH1 DAR A 2 -0.828 -7.791 2.219 1.00 0.00 N HETATM 9 NH2 DAR A 2 -3.046 -8.283 2.249 1.00 0.00 N HETATM 10 C DAR A 2 -2.390 -0.653 1.040 1.00 0.00 C HETATM 11 O DAR A 2 -1.202 -0.875 1.294 1.00 0.00 O HETATM 0 HH22 DAR A 2 -2.810 -9.261 2.083 1.00 0.00 H new HETATM 0 HH21 DAR A 2 -4.022 -8.002 2.340 1.00 0.00 H new HETATM 0 HH12 DAR A 2 -0.627 -8.777 2.054 1.00 0.00 H new HETATM 0 HH11 DAR A 2 -0.064 -7.119 2.287 1.00 0.00 H new HETATM 0 HG3 DAR A 2 -1.449 -2.824 2.872 1.00 0.00 H new HETATM 0 HG2 DAR A 2 -2.948 -3.562 3.403 1.00 0.00 H new HETATM 0 HE DAR A 2 -3.439 -5.895 2.663 1.00 0.00 H new HETATM 0 HD3 DAR A 2 -0.765 -5.033 1.861 1.00 0.00 H new HETATM 0 HD2 DAR A 2 -0.931 -5.058 3.605 1.00 0.00 H new HETATM 0 HB3 DAR A 2 -3.641 -3.951 1.083 1.00 0.00 H new HETATM 0 HB2 DAR A 2 -2.096 -3.377 0.486 1.00 0.00 H new HETATM 0 HA DAR A 2 -3.903 -1.786 0.101 1.00 0.00 H new HETATM 25 N DGL A 3 -2.818 0.568 0.639 1.00 0.00 N HETATM 26 CA DGL A 3 -1.938 1.775 0.557 1.00 0.00 C HETATM 27 C DGL A 3 -0.596 1.627 -0.226 1.00 0.00 C HETATM 28 O DGL A 3 0.433 2.091 0.271 1.00 0.00 O HETATM 29 CB DGL A 3 -2.797 2.990 0.105 1.00 0.00 C HETATM 30 CG DGL A 3 -2.117 4.380 0.065 1.00 0.00 C HETATM 31 CD DGL A 3 -1.499 4.858 1.386 1.00 0.00 C HETATM 32 OE1 DGL A 3 -2.251 5.296 2.284 1.00 0.00 O HETATM 33 OE2 DGL A 3 -0.256 4.800 1.528 1.00 0.00 O HETATM 0 HG3 DGL A 3 -1.335 4.360 -0.694 1.00 0.00 H new HETATM 0 HG2 DGL A 3 -2.854 5.115 -0.257 1.00 0.00 H new HETATM 0 HE2 DGL A 3 0.077 3.957 1.155 1.00 0.00 H new HETATM 0 HB3 DGL A 3 -3.181 2.776 -0.893 1.00 0.00 H new HETATM 0 HB2 DGL A 3 -3.658 3.057 0.770 1.00 0.00 H new HETATM 0 HA DGL A 3 -1.555 1.939 1.564 1.00 0.00 H new HETATM 0 H2 DGL A 3 -3.705 0.617 1.140 1.00 0.00 H new ATOM 40 N GLY A 4 -0.607 0.996 -1.410 1.00 0.00 N ATOM 41 CA GLY A 4 0.633 0.772 -2.199 1.00 0.00 C ATOM 42 C GLY A 4 1.623 -0.306 -1.669 1.00 0.00 C ATOM 43 O GLY A 4 2.797 -0.258 -2.045 1.00 0.00 O ATOM 0 H GLY A 4 -1.452 0.630 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.344 0.497 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.168 1.719 -2.266 1.00 0.00 H new HETATM 47 N DAR A 5 1.165 -1.250 -0.819 1.00 0.00 N HETATM 48 CA DAR A 5 2.021 -2.322 -0.236 1.00 0.00 C HETATM 49 CB DAR A 5 1.275 -3.683 -0.180 1.00 0.00 C HETATM 50 CG DAR A 5 0.976 -4.319 -1.560 1.00 0.00 C HETATM 51 CD DAR A 5 0.407 -5.754 -1.513 1.00 0.00 C HETATM 52 NE DAR A 5 -0.981 -5.854 -0.986 1.00 0.00 N HETATM 53 CZ DAR A 5 -2.100 -5.760 -1.731 1.00 0.00 C HETATM 54 NH1 DAR A 5 -3.260 -5.939 -1.131 1.00 0.00 N HETATM 55 NH2 DAR A 5 -2.107 -5.497 -3.035 1.00 0.00 N HETATM 56 C DAR A 5 2.607 -1.908 1.151 1.00 0.00 C HETATM 57 O DAR A 5 3.828 -1.983 1.317 1.00 0.00 O HETATM 0 HH22 DAR A 5 -2.992 -5.440 -3.539 1.00 0.00 H new HETATM 0 HH21 DAR A 5 -1.227 -5.353 -3.531 1.00 0.00 H new HETATM 0 HH12 DAR A 5 -4.126 -5.875 -1.666 1.00 0.00 H new HETATM 0 HH11 DAR A 5 -3.291 -6.142 -0.132 1.00 0.00 H new HETATM 0 HG3 DAR A 5 0.268 -3.682 -2.090 1.00 0.00 H new HETATM 0 HG2 DAR A 5 1.896 -4.329 -2.145 1.00 0.00 H new HETATM 0 HE DAR A 5 -1.094 -6.005 0.016 1.00 0.00 H new HETATM 0 HD3 DAR A 5 0.431 -6.173 -2.519 1.00 0.00 H new HETATM 0 HD2 DAR A 5 1.061 -6.370 -0.896 1.00 0.00 H new HETATM 0 HB3 DAR A 5 1.870 -4.384 0.405 1.00 0.00 H new HETATM 0 HB2 DAR A 5 0.334 -3.543 0.351 1.00 0.00 H new HETATM 0 HA DAR A 5 2.872 -2.457 -0.904 1.00 0.00 H new HETATM 0 H DAR A 5 0.215 -1.464 -1.121 1.00 0.00 H new HETATM 71 N DIL A 6 1.775 -1.478 2.132 1.00 0.00 N HETATM 72 CA DIL A 6 2.254 -1.058 3.487 1.00 0.00 C HETATM 73 C DIL A 6 3.048 0.298 3.542 1.00 0.00 C HETATM 74 O DIL A 6 3.941 0.419 4.387 1.00 0.00 O HETATM 75 CB DIL A 6 1.096 -1.189 4.544 1.00 0.00 C HETATM 76 CG1 DIL A 6 1.641 -1.335 5.996 1.00 0.00 C HETATM 77 CG2 DIL A 6 0.017 -0.075 4.461 1.00 0.00 C HETATM 78 CD1 DIL A 6 0.633 -1.842 7.040 1.00 0.00 C HETATM 0 HG23 DIL A 6 0.484 0.897 4.623 1.00 0.00 H new HETATM 0 HG22 DIL A 6 -0.450 -0.094 3.476 1.00 0.00 H new HETATM 0 HG21 DIL A 6 -0.741 -0.245 5.226 1.00 0.00 H new HETATM 0 HG13 DIL A 6 2.491 -2.017 5.978 1.00 0.00 H new HETATM 0 HG12 DIL A 6 2.017 -0.365 6.322 1.00 0.00 H new HETATM 0 HD13 DIL A 6 -0.209 -1.152 7.098 1.00 0.00 H new HETATM 0 HD12 DIL A 6 0.273 -2.829 6.749 1.00 0.00 H new HETATM 0 HD11 DIL A 6 1.119 -1.905 8.014 1.00 0.00 H new HETATM 0 HB DIL A 6 0.585 -2.113 4.274 1.00 0.00 H new HETATM 0 HA DIL A 6 3.035 -1.765 3.768 1.00 0.00 H new ATOM 90 N GLY A 7 2.733 1.287 2.681 1.00 0.00 N ATOM 91 CA GLY A 7 3.427 2.595 2.652 1.00 0.00 C ATOM 92 C GLY A 7 3.794 2.982 1.209 1.00 0.00 C ATOM 93 O GLY A 7 4.840 2.560 0.708 1.00 0.00 O ATOM 0 H GLY A 7 1.991 1.204 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.787 3.362 3.088 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.329 2.548 3.262 1.00 0.00 H new ATOM 97 N GLY A 8 2.941 3.789 0.561 1.00 0.00 N ATOM 98 CA GLY A 8 3.179 4.225 -0.831 1.00 0.00 C ATOM 99 C GLY A 8 2.005 5.051 -1.379 1.00 0.00 C ATOM 100 O GLY A 8 1.020 4.479 -1.855 1.00 0.00 O ATOM 0 H GLY A 8 2.082 4.154 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.092 4.818 -0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.335 3.351 -1.464 1.00 0.00 H new ATOM 104 N CYS A 9 2.128 6.389 -1.312 1.00 0.00 N ATOM 105 CA CYS A 9 1.085 7.327 -1.801 1.00 0.00 C ATOM 106 C CYS A 9 0.039 7.650 -0.699 1.00 0.00 C ATOM 107 O CYS A 9 0.358 7.883 0.468 1.00 0.00 O ATOM 108 CB CYS A 9 0.350 6.733 -3.020 1.00 0.00 C ATOM 109 SG CYS A 9 -0.828 7.945 -3.708 1.00 0.00 S ATOM 0 H CYS A 9 2.947 6.855 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 9 1.595 8.248 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.073 6.446 -3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.181 5.827 -2.726 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.657 8.319 -2.780 1.00 0.00 H new HETATM 115 N NH2 A 10 -1.239 7.687 -1.051 1.00 0.00 N TER 118 NH2 A 10 HETATM 119 C1 DXX A 1 -7.194 -2.287 3.661 1.00 0.00 C HETATM 120 O1 DXX A 1 -6.231 -2.985 4.350 1.00 0.00 O HETATM 121 OXT DXX A 1 -8.349 -2.680 3.506 1.00 0.00 O HETATM 122 CA DXX A 1 -6.675 -0.950 3.088 1.00 0.00 C HETATM 123 CB DXX A 1 -6.152 0.011 4.181 1.00 0.00 C HETATM 124 C DXX A 1 -5.727 -1.154 1.877 1.00 0.00 C HETATM 125 O DXX A 1 -6.140 -0.941 0.733 1.00 0.00 O HETATM 0 HB3 DXX A 1 -6.957 0.240 4.880 1.00 0.00 H new HETATM 0 HB2 DXX A 1 -5.329 -0.461 4.717 1.00 0.00 H new HETATM 0 HB1 DXX A 1 -5.801 0.933 3.717 1.00 0.00 H new HETATM 0 HA DXX A 1 -7.534 -0.424 2.672 1.00 0.00 H new HETATM 0 H1 DXX A 1 -6.406 -3.946 4.273 1.00 0.00 H new