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
650693 6y96 34498 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6y96


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        69
    _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   0.375
    _Stereo_assign_list.Total_e_high_states  201.351
    _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  3 LYS QB 68 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  3 LYS QG 67 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 10 ARG QD 55 no 100.0   0.0  0.000  0.009 0.009  4  0 no 0.268 0 0 
       1 10 ARG QG 28 no 100.0   0.0  0.000  0.007 0.007 10  0 no 0.141 0 0 
       1 11 ILE QG 46 no 100.0   0.0  0.000  0.003 0.003  6  0 no 0.140 0 0 
       1 16 ARG QD 54 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.133 0 0 
       1 16 ARG QG 45 no   0.0   0.0  0.000  0.000 0.000  6  0 no 0.094 0 0 
       1 23 VAL QG 66 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.057 0 0 
       1 24 ARG QB 65 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.018 0 0 
       1 27 LYS QB  5 no 100.0  99.1  3.513  3.545 0.032 33  9 no 0.226 0 0 
       1 27 LYS QE 49 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.033 0 0 
       1 27 LYS QG 34 no 100.0  99.8  1.571  1.575 0.003  9  0 no 0.092 0 0 
       1 28 ARG QD 16 no 100.0  99.8  3.327  3.332 0.005 18  6 no 0.131 0 0 
       1 28 ARG QG 47 no 100.0  99.7  1.336  1.339 0.004  6  2 no 0.216 0 0 
       1 31 VAL QG  2 no 100.0 100.0 31.485 31.487 0.002 38  9 no 0.080 0 0 
       1 32 ASP QB 10 no 100.0  99.9  5.774  5.782 0.008 27  7 no 0.138 0 0 
       1 33 SER QB 44 no 100.0   0.0  0.000  0.002 0.002  6  0 no 0.069 0 0 
       1 34 ILE QG 21 no 100.0  99.9  4.021  4.024 0.004 15  6 no 0.086 0 0 
       1 35 LYS QB 42 no 100.0  99.7  2.593  2.599 0.007  7  0 no 0.152 0 0 
       1 35 LYS QD 50 no 100.0 100.0  1.102  1.102 0.000  5  1 no 0.016 0 0 
       1 35 LYS QG 27 no 100.0 100.0  1.070  1.070 0.000 11  3 no 0.000 0 0 
       1 37 GLN QB 19 no 100.0  99.7  1.577  1.582 0.005 15  0 no 0.098 0 0 
       1 38 PHE QB 24 no 100.0  99.8  2.001  2.005 0.004 12  3 no 0.089 0 0 
       1 39 GLY QA  8 no 100.0 100.0  2.456  2.457 0.001 30  7 no 0.046 0 0 
       1 40 PHE QB 69 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 41 LEU QB  3 no 100.0  99.2  3.623  3.652 0.029 37 11 no 0.161 0 0 
       1 41 LEU QD  4 no 100.0   0.0  0.000  0.003 0.003 34 10 no 0.092 0 0 
       1 43 PHE QB  9 no 100.0  99.8  8.347  8.362 0.016 29 13 no 0.164 0 0 
       1 48 GLY QA 36 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.014 0 0 
       1 49 LYS QE 64 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.120 0 0 
       1 49 LYS QG 41 no 100.0 100.0  0.891  0.891 0.000  7  0 no 0.074 0 0 
       1 50 LYS QB 38 no 100.0  99.9  2.425  2.426 0.001  8  1 no 0.102 0 0 
       1 50 LYS QD 29 no 100.0  99.9  3.355  3.360 0.004 10  3 no 0.138 0 0 
       1 50 LYS QE 57 no   0.0   0.0  0.000  0.001 0.001  4  2 no 0.075 0 0 
       1 50 LYS QG 63 no  90.0 100.0  0.195  0.195 0.000  2  0 no 0.000 0 0 
       1 51 LEU QB 13 no 100.0  99.9  8.162  8.168 0.006 25  9 no 0.120 0 0 
       1 51 LEU QD  7 no 100.0   0.0  0.000  0.001 0.001 30  6 no 0.055 0 0 
       1 54 HIS QB 43 no 100.0  99.8  1.813  1.816 0.003  6  0 no 0.095 0 0 
       1 55 MET QB 32 no 100.0   0.0  0.000  0.004 0.004 10  4 no 0.094 0 0 
       1 55 MET QG 31 no 100.0   0.0  0.000  0.003 0.003 10  4 no 0.118 0 0 
       1 57 GLU QB 15 no 100.0  99.9  1.874  1.877 0.002 20  3 no 0.125 0 0 
       1 58 VAL QG 12 no  95.0   0.0  0.000  0.011 0.011 26 12 no 0.214 0 0 
       1 59 GLN QB 62 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 59 GLN QG 61 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 63 VAL QG 53 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 65 LEU QB 18 no 100.0  99.9  4.858  4.861 0.004 16  5 no 0.137 0 0 
       1 65 LEU QD 40 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.073 0 0 
       1 66 HIS QB 30 no 100.0  99.8  1.498  1.501 0.003 10  4 no 0.069 0 0 
       1 67 PRO QB 26 no 100.0 100.0  1.918  1.918 0.001 11  3 no 0.061 0 0 
       1 67 PRO QD 23 no 100.0  99.9  4.705  4.708 0.003 14  6 no 0.093 0 0 
       1 68 GLY QA 37 no 100.0 100.0  4.737  4.739 0.002  8  1 no 0.060 0 0 
       1 69 ASP QB 20 no 100.0  99.2  0.878  0.885 0.007 15  4 no 0.155 0 0 
       1 72 GLU QG 11 no 100.0  99.4  6.796  6.837 0.042 26  8 no 0.324 0 0 
       1 74 SER QB 22 no 100.0   0.0  0.000  0.018 0.018 14  4 no 0.231 0 0 
       1 75 VAL QG 25 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.048 0 0 
       1 78 ASN QB 17 no 100.0  99.8  7.288  7.300 0.012 16  0 no 0.192 0 0 
       1 79 GLN QB 60 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 81 ASN QB 52 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.048 0 0 
       1 82 GLY QA 59 no 100.0   0.0  0.000  0.006 0.006  2  0 no 0.186 0 0 
       1 83 LYS QG 58 no 100.0   0.0  0.000  0.005 0.005  2  0 no 0.309 0 0 
       1 87 CYS QB 48 no 100.0   0.0  0.000  0.010 0.010  6  4 no 0.142 0 0 
       1 89 VAL QG  1 no 100.0 100.0 63.918 63.943 0.025 68 14 no 0.150 0 0 
       1 90 LEU QB 14 no 100.0  98.8  2.173  2.198 0.025 22  7 no 0.262 0 0 
       1 90 LEU QD 56 no 100.0   0.0  0.000  0.005 0.005  4  2 no 0.143 0 0 
       1 91 LYS QB 35 no 100.0  99.7  1.132  1.135 0.003  8  0 no 0.125 0 0 
       1 91 LYS QD 33 no 100.0  99.8  2.056  2.059 0.003  9  0 no 0.170 0 0 
       1 91 LYS QE 51 no 100.0   0.0  0.000  0.004 0.004  4  0 no 0.115 0 0 
       1 91 LYS QG 39 no 100.0 100.0  1.873  1.874 0.000  8  2 no 0.035 0 0 
       1 92 ILE QG  6 no 100.0  99.8  4.637  4.649 0.011 31  9 no 0.150 0 0 
    stop_

save_



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