NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
405114 1x4x 11125 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1x4x


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        106
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.240
    _Stereo_assign_list.Total_e_high_states  299.881
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1   8 PRO QB  56 no 100.0 100.0  0.577  0.577 0.000  8  2 no 0.007 0 0 
       1   9 ASP QB  55 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.001 0 0 
       1  10 GLN QB 106 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  10 GLN QE  58 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.002 0 0 
       1  10 GLN QG  67 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.005 0 0 
       1  11 CYS QB  34 no 100.0 100.0  1.311  1.311 0.000 11  5 no 0.008 0 0 
       1  12 LYS QB  92 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  12 LYS QG  71 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  13 PRO QB  43 no 100.0 100.0  1.485  1.485 0.000 10  6 no 0.000 0 0 
       1  13 PRO QD  27 no 100.0 100.0  2.435  2.435 0.000 13  5 no 0.007 0 0 
       1  13 PRO QG  60 no 100.0 100.0  0.742  0.742 0.000  7  3 no 0.000 0 0 
       1  14 PRO QB  12 no 100.0 100.0  3.138  3.138 0.000 20 11 no 0.016 0 0 
       1  14 PRO QD  20 no 100.0 100.0  2.629  2.629 0.000 15  9 no 0.002 0 0 
       1  14 PRO QG  14 no 100.0 100.0  4.675  4.675 0.000 18 11 no 0.014 0 0 
       1  15 GLN QB  91 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  15 GLN QG 105 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1  16 VAL QG   9 no 100.0 100.0 18.706 18.706 0.000 24 10 no 0.004 0 0 
       1  18 CYS QB  66 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  19 ARG QB  87 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  19 ARG QG  65 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  20 SER QB  64 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  23 CYS QB  18 no 100.0 100.0  1.494  1.494 0.000 16  4 no 0.002 0 0 
       1  25 GLN QB  24 no 100.0 100.0  0.435  0.435 0.000 13  0 no 0.001 0 0 
       1  25 GLN QG  86 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  26 VAL QG   3 no 100.0 100.0 32.461 32.461 0.000 38 17 no 0.002 0 0 
       1  27 ASN QB  54 no 100.0 100.0  0.895  0.895 0.000  8  2 no 0.004 0 0 
       1  27 ASN QD 104 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  28 TRP QB  50 no 100.0 100.0  0.705  0.705 0.000  9  6 no 0.000 0 0 
       1  29 GLU QB 103 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  29 GLU QG 102 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  30 VAL QG  17 no 100.0 100.0  5.694  5.694 0.000 17  9 no 0.003 0 0 
       1  31 PRO QB  59 no  95.0 100.0  0.688  0.688 0.000  7  2 no 0.003 0 0 
       1  31 PRO QD  42 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.005 0 0 
       1  31 PRO QG  90 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  32 LEU QB 101 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  32 LEU QD  85 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  33 SER QB 100 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  34 ASN QD  84 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1  38 VAL QG   6 no 100.0 100.0 20.769 20.769 0.000 29  8 no 0.007 0 0 
       1  40 GLU QB  89 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  41 TYR QB  25 no 100.0 100.0  1.118  1.118 0.000 13  2 no 0.006 0 0 
       1  41 TYR QD  77 no  75.0  88.7  1.810  2.040 0.230  5  1 no 0.970 0 8 
       1  42 ARG QB  31 no 100.0 100.0  1.552  1.552 0.000 12  3 no 0.000 0 0 
       1  42 ARG QG  53 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.001 0 0 
       1  43 LEU QB  88 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  43 LEU QD   2 no 100.0 100.0 28.518 28.518 0.000 41 16 no 0.005 0 0 
       1  44 GLU QB  40 no  95.0 100.0  1.436  1.436 0.000 10  2 no 0.002 0 0 
       1  44 GLU QG  70 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  45 TRP QB  45 no 100.0 100.0  0.508  0.508 0.000  9  0 no 0.004 0 0 
       1  46 GLY QA  36 no 100.0 100.0  1.118  1.118 0.000 10  0 no 0.024 0 0 
       1  48 VAL QG  28 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.067 0 0 
       1  49 GLU QB  99 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  49 GLU QG  98 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  51 SER QB  97 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  52 MET QB  52 no 100.0 100.0  2.338  2.338 0.000  8  0 no 0.036 0 0 
       1  52 MET QG  96 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  53 GLN QB  83 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  54 ILE QG  30 no  90.0 100.0  0.422  0.422 0.000 12  2 no 0.000 0 0 
       1  55 CYS QB  63 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  56 TYR QB  69 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  57 CYS QB  51 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.059 0 0 
       1  59 PRO QD  95 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  60 GLY QA  68 no 100.0 100.0  0.856  0.856 0.000  6  1 no 0.000 0 0 
       1  61 LEU QB  48 no 100.0 100.0  1.478  1.478 0.000  9  3 no 0.002 0 0 
       1  61 LEU QD   8 no 100.0 100.0  9.493  9.493 0.000 25  7 no 0.004 0 0 
       1  62 SER QB  62 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.002 0 0 
       1  63 TYR QB  39 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1  64 GLU QG  82 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.035 0 0 
       1  65 ILE QG  19 no 100.0 100.0  1.153  1.153 0.000 15  3 no 0.005 0 0 
       1  66 LYS QB  37 no 100.0 100.0  0.923  0.923 0.000 10  1 no 0.000 0 0 
       1  66 LYS QG  46 no 100.0 100.0  1.925  1.925 0.000  9  2 no 0.000 0 0 
       1  68 LEU QB  15 no 100.0 100.0  1.708  1.708 0.000 17  4 no 0.002 0 0 
       1  68 LEU QD   4 no 100.0 100.0 16.497 16.497 0.000 36  6 no 0.005 0 0 
       1  69 SER QB  94 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  70 PRO QB  21 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1  70 PRO QD  81 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  70 PRO QG  47 no 100.0 100.0  2.247  2.247 0.000  9  3 no 0.002 0 0 
       1  74 TYR QB  35 no 100.0 100.0  0.743  0.743 0.000 10  0 no 0.000 0 0 
       1  74 TYR QD  76 no 100.0 100.0  3.791  3.791 0.000  5  0 no 0.000 0 0 
       1  75 TYR QB  32 no 100.0 100.0  1.974  1.974 0.000 12  4 no 0.005 0 0 
       1  76 CYS QB  29 no 100.0   0.0  0.000  0.000 0.000 12  2 no 0.000 0 0 
       1  77 ARG QG  38 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1  78 VAL QG   1 no 100.0 100.0 39.564 39.571 0.008 43 21 no 0.310 0 0 
       1  79 GLN QB  74 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  79 GLN QE  73 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.003 0 0 
       1  81 LEU QB  33 no 100.0 100.0  1.965  1.965 0.000 12  5 no 0.004 0 0 
       1  81 LEU QD   5 no 100.0 100.0  3.435  3.435 0.000 29  6 no 0.002 0 0 
       1  82 SER QB  13 no 100.0 100.0  1.125  1.125 0.000 19  6 no 0.005 0 0 
       1  83 VAL QG  26 no 100.0 100.0  3.720  3.720 0.000 13  4 no 0.003 0 0 
       1  84 VAL QG  10 no 100.0 100.0  6.184  6.185 0.000 22  2 no 0.071 0 0 
       1  85 GLY QA  80 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.010 0 0 
       1  88 PRO QB  75 no 100.0 100.0  1.892  1.892 0.000  5  0 no 0.004 0 0 
       1  88 PRO QG  93 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  89 PHE QB  44 no 100.0 100.0  2.849  2.849 0.000  9  0 no 0.001 0 0 
       1  90 SER QB  16 no 100.0 100.0  2.946  2.946 0.000 17  8 no 0.000 0 0 
       1  91 GLU QB  49 no 100.0 100.0  3.601  3.601 0.000  9  4 no 0.000 0 0 
       1  91 GLU QG  41 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  92 VAL QG   7 no 100.0 100.0 15.190 15.190 0.000 25  5 no 0.000 0 0 
       1  93 VAL QG  11 no 100.0 100.0 20.689 20.689 0.000 22 12 no 0.002 0 0 
       1  95 CYS QB  57 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  96 VAL QG  23 no 100.0 100.0 13.337 13.337 0.000 13  0 no 0.000 0 0 
       1  98 PRO QB  72 no 100.0 100.0  1.363  1.363 0.000  6  3 no 0.002 0 0 
       1  98 PRO QG  61 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.006 0 0 
       1  99 PRO QB  79 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.004 0 0 
       1  99 PRO QD  78 no 100.0 100.0  0.545  0.545 0.000  5  3 no 0.000 0 0 
       1 100 SER QB  22 no 100.0 100.0  0.795  0.795 0.000 14  7 no 0.000 0 0 
    stop_

save_



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