USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 hydrogens (48 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 3 DGL H : A 3 DGL N : A 2 MGG 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 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 2 MGG O1 : rot 180:sc= 0 USER MOD Single : A 3 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N MGG A 2 -1.063 0.701 -1.311 1.00 0.00 N HETATM 2 CA MGG A 2 -1.417 0.599 0.137 1.00 0.00 C HETATM 3 CB MGG A 2 -2.111 1.907 0.610 1.00 0.00 C HETATM 4 CG MGG A 2 -2.827 1.781 1.976 1.00 0.00 C HETATM 5 CD MGG A 2 -3.548 3.071 2.403 1.00 0.00 C HETATM 6 NE MGG A 2 -4.244 2.877 3.699 1.00 0.00 N HETATM 7 CZ MGG A 2 -4.956 3.828 4.332 1.00 0.00 C HETATM 8 NH1 MGG A 2 -5.117 5.067 3.874 1.00 0.00 N HETATM 9 NH2 MGG A 2 -5.530 3.513 5.478 1.00 0.00 N HETATM 10 C3 MGG A 2 -0.760 -0.374 -2.061 1.00 0.00 C HETATM 11 O3 MGG A 2 -0.741 -1.527 -1.625 1.00 0.00 O HETATM 12 C2 MGG A 2 -0.412 -0.114 -3.532 1.00 0.00 C HETATM 13 C1 MGG A 2 1.103 -0.135 -3.747 1.00 0.00 C HETATM 14 O12 MGG A 2 1.804 0.875 -3.739 1.00 0.00 O HETATM 15 O1 MGG A 2 1.583 -1.402 -3.948 1.00 0.00 O HETATM 16 C MGG A 2 -0.234 0.120 1.045 1.00 0.00 C HETATM 17 O MGG A 2 -0.322 -1.001 1.549 1.00 0.00 O HETATM 0 HH22 MGG A 2 -6.077 4.210 5.983 1.00 0.00 H new HETATM 0 HH21 MGG A 2 -5.427 2.572 5.858 1.00 0.00 H new HETATM 0 HH12 MGG A 2 -5.670 5.739 4.405 1.00 0.00 H new HETATM 0 HH11 MGG A 2 -4.687 5.344 2.992 1.00 0.00 H new HETATM 0 HG3 MGG A 2 -3.551 0.967 1.926 1.00 0.00 H new HETATM 0 HG2 MGG A 2 -2.096 1.511 2.739 1.00 0.00 H new HETATM 0 HE MGG A 2 -4.178 1.960 4.141 1.00 0.00 H new HETATM 0 HD3 MGG A 2 -2.828 3.885 2.489 1.00 0.00 H new HETATM 0 HD2 MGG A 2 -4.268 3.362 1.638 1.00 0.00 H new HETATM 0 HB3 MGG A 2 -1.365 2.699 0.674 1.00 0.00 H new HETATM 0 HB2 MGG A 2 -2.838 2.213 -0.143 1.00 0.00 H new HETATM 0 HA MGG A 2 -2.144 -0.205 0.250 1.00 0.00 H new HETATM 0 H22 MGG A 2 -0.883 -0.870 -4.160 1.00 0.00 H new HETATM 0 H21 MGG A 2 -0.814 0.851 -3.840 1.00 0.00 H new HETATM 0 H1 MGG A 2 2.553 -1.367 -4.082 1.00 0.00 H new HETATM 0 H MGG A 2 -1.051 1.622 -1.748 1.00 0.00 H new HETATM 34 N DGL A 3 0.853 0.908 1.246 1.00 0.00 N HETATM 35 CA DGL A 3 2.020 0.500 2.095 1.00 0.00 C HETATM 36 C DGL A 3 2.666 -0.902 1.822 1.00 0.00 C HETATM 37 O DGL A 3 3.040 -1.588 2.779 1.00 0.00 O HETATM 38 CB DGL A 3 3.063 1.650 2.172 1.00 0.00 C HETATM 39 CG DGL A 3 3.808 2.020 0.866 1.00 0.00 C HETATM 40 CD DGL A 3 4.790 3.178 1.050 1.00 0.00 C HETATM 41 OE1 DGL A 3 4.387 4.348 0.868 1.00 0.00 O HETATM 42 OE2 DGL A 3 5.970 2.924 1.376 1.00 0.00 O HETATM 0 HG3 DGL A 3 4.348 1.146 0.502 1.00 0.00 H new HETATM 0 HG2 DGL A 3 3.079 2.286 0.101 1.00 0.00 H new HETATM 0 HE2 DGL A 3 6.475 3.760 1.452 1.00 0.00 H new HETATM 0 HB3 DGL A 3 2.555 2.543 2.535 1.00 0.00 H new HETATM 0 HB2 DGL A 3 3.808 1.381 2.921 1.00 0.00 H new HETATM 0 HA DGL A 3 1.585 0.332 3.080 1.00 0.00 H new HETATM 0 H2 DGL A 3 0.406 1.813 1.394 1.00 0.00 H new ATOM 49 N GLY A 4 2.800 -1.306 0.545 1.00 0.00 N ATOM 50 CA GLY A 4 3.343 -2.640 0.174 1.00 0.00 C ATOM 51 C GLY A 4 2.364 -3.848 0.256 1.00 0.00 C ATOM 52 O GLY A 4 2.833 -4.989 0.302 1.00 0.00 O ATOM 0 H GLY A 4 2.540 -0.730 -0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.722 -2.580 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.196 -2.850 0.819 1.00 0.00 H new HETATM 56 N DAR A 5 1.034 -3.615 0.243 1.00 0.00 N HETATM 57 CA DAR A 5 -0.002 -4.672 0.333 1.00 0.00 C HETATM 58 CB DAR A 5 -0.421 -5.136 -1.090 1.00 0.00 C HETATM 59 CG DAR A 5 -1.397 -6.337 -1.112 1.00 0.00 C HETATM 60 CD DAR A 5 -1.833 -6.785 -2.521 1.00 0.00 C HETATM 61 NE DAR A 5 -0.734 -7.436 -3.278 1.00 0.00 N HETATM 62 CZ DAR A 5 -0.834 -7.865 -4.549 1.00 0.00 C HETATM 63 NH1 DAR A 5 0.229 -8.420 -5.101 1.00 0.00 N HETATM 64 NH2 DAR A 5 -1.939 -7.766 -5.284 1.00 0.00 N HETATM 65 C DAR A 5 -1.155 -4.050 1.172 1.00 0.00 C HETATM 66 O DAR A 5 -2.027 -3.350 0.643 1.00 0.00 O HETATM 0 HH22 DAR A 5 -1.946 -8.112 -6.243 1.00 0.00 H new HETATM 0 HH21 DAR A 5 -2.779 -7.344 -4.888 1.00 0.00 H new HETATM 0 HH12 DAR A 5 0.187 -8.756 -6.063 1.00 0.00 H new HETATM 0 HH11 DAR A 5 1.092 -8.513 -4.565 1.00 0.00 H new HETATM 0 HG3 DAR A 5 -0.926 -7.180 -0.607 1.00 0.00 H new HETATM 0 HG2 DAR A 5 -2.286 -6.077 -0.537 1.00 0.00 H new HETATM 0 HE DAR A 5 0.158 -7.567 -2.801 1.00 0.00 H new HETATM 0 HD3 DAR A 5 -2.670 -7.478 -2.435 1.00 0.00 H new HETATM 0 HD2 DAR A 5 -2.191 -5.920 -3.079 1.00 0.00 H new HETATM 0 HB3 DAR A 5 -0.885 -4.298 -1.610 1.00 0.00 H new HETATM 0 HB2 DAR A 5 0.475 -5.402 -1.650 1.00 0.00 H new HETATM 0 HA DAR A 5 0.347 -5.582 0.821 1.00 0.00 H new HETATM 80 N DIL A 6 -1.150 -4.328 2.491 1.00 0.00 N HETATM 81 CA DIL A 6 -2.165 -3.794 3.452 1.00 0.00 C HETATM 82 C DIL A 6 -3.560 -4.465 3.232 1.00 0.00 C HETATM 83 O DIL A 6 -4.476 -3.818 2.714 1.00 0.00 O HETATM 84 CB DIL A 6 -1.608 -3.808 4.931 1.00 0.00 C HETATM 85 CG1 DIL A 6 -0.246 -3.074 5.149 1.00 0.00 C HETATM 86 CG2 DIL A 6 -2.631 -3.319 5.993 1.00 0.00 C HETATM 87 CD1 DIL A 6 -0.232 -1.543 4.986 1.00 0.00 C HETATM 0 HG23 DIL A 6 -2.926 -2.294 5.769 1.00 0.00 H new HETATM 0 HG22 DIL A 6 -3.511 -3.962 5.974 1.00 0.00 H new HETATM 0 HG21 DIL A 6 -2.175 -3.358 6.982 1.00 0.00 H new HETATM 0 HG13 DIL A 6 0.106 -3.309 6.153 1.00 0.00 H new HETATM 0 HG12 DIL A 6 0.478 -3.494 4.451 1.00 0.00 H new HETATM 0 HD13 DIL A 6 -0.542 -1.282 3.974 1.00 0.00 H new HETATM 0 HD12 DIL A 6 -0.920 -1.094 5.703 1.00 0.00 H new HETATM 0 HD11 DIL A 6 0.775 -1.167 5.165 1.00 0.00 H new HETATM 0 HB DIL A 6 -1.421 -4.871 5.082 1.00 0.00 H new HETATM 0 HA DIL A 6 -2.349 -2.739 3.249 1.00 0.00 H new ATOM 99 N GLY A 7 -3.708 -5.738 3.629 1.00 0.00 N ATOM 100 CA GLY A 7 -4.981 -6.490 3.486 1.00 0.00 C ATOM 101 C GLY A 7 -6.030 -6.256 4.624 1.00 0.00 C ATOM 102 O GLY A 7 -6.578 -7.261 5.083 1.00 0.00 O ATOM 0 H GLY A 7 -2.957 -6.280 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.437 -6.221 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.751 -7.555 3.440 1.00 0.00 H new ATOM 106 N GLY A 8 -6.348 -5.010 5.086 1.00 0.00 N ATOM 107 CA GLY A 8 -7.332 -4.794 6.170 1.00 0.00 C ATOM 108 C GLY A 8 -6.992 -3.495 6.920 1.00 0.00 C ATOM 109 O GLY A 8 -6.206 -3.528 7.870 1.00 0.00 O ATOM 0 H GLY A 8 -5.935 -4.151 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.338 -4.734 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.321 -5.638 6.859 1.00 0.00 H new ATOM 113 N CYS A 9 -7.593 -2.369 6.483 1.00 0.00 N ATOM 114 CA CYS A 9 -7.380 -1.016 7.072 1.00 0.00 C ATOM 115 C CYS A 9 -6.002 -0.394 6.686 1.00 0.00 C ATOM 116 O CYS A 9 -5.885 0.275 5.659 1.00 0.00 O ATOM 117 CB CYS A 9 -7.811 -0.900 8.557 1.00 0.00 C ATOM 118 SG CYS A 9 -7.838 0.849 9.070 1.00 0.00 S ATOM 0 H CYS A 9 -8.249 -2.366 5.702 1.00 0.00 H new ATOM 0 HA CYS A 9 -8.092 -0.348 6.587 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -8.798 -1.341 8.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.122 -1.461 9.188 1.00 0.00 H new ATOM 0 HG CYS A 9 -8.203 0.930 10.315 1.00 0.00 H new HETATM 124 N NH2 A 10 -4.935 -0.578 7.458 1.00 0.00 N TER 127 NH2 A 10