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
590325 2ruf 11562 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ruf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        91
    _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          10
    _Stereo_assign_list.Total_e_low_states   1.091
    _Stereo_assign_list.Total_e_high_states  194.707
    _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 47 no 100.0 100.0  2.661  2.661 0.000  8  0 no 0.010 0 0 
       1   9 VAL QG 90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  12 VAL QG  3 no 100.0 100.0 18.128 18.128 0.000 31  9 no 0.008 0 0 
       1  13 VAL QG 74 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.028 0 0 
       1  15 LYS QB 43 no 100.0 100.0  2.805  2.806 0.000  9  3 no 0.028 0 0 
       1  16 ASN QB 12 no 100.0 100.0  3.061  3.062 0.000 20  7 no 0.016 0 0 
       1  16 ASN QD  5 no 100.0 100.0  4.201  4.203 0.001 27 11 no 0.057 0 0 
       1  17 TYR QB 16 no 100.0  99.9  2.573  2.575 0.002 17  4 no 0.049 0 0 
       1  18 ASN QB 32 no 100.0  99.6  1.286  1.292 0.006 12  0 no 0.110 0 0 
       1  18 ASN QD 70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  19 GLU QB 30 no 100.0 100.0  2.511  2.511 0.000 13  4 no 0.008 0 0 
       1  20 ILE QG 31 no 100.0 100.0  1.426  1.426 0.000 13  8 no 0.002 0 0 
       1  21 VAL QG  1 no 100.0 100.0 13.817 13.820 0.003 34  3 no 0.059 0 0 
       1  22 LEU QB 37 no 100.0  99.6  1.333  1.338 0.005 12  2 no 0.078 0 0 
       1  22 LEU QD 50 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  23 ASP QB 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.025 0 0 
       1  28 VAL QG 23 no 100.0   0.0  0.000  0.002 0.002 14  0 no 0.050 0 0 
       1  29 LEU QB 88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  29 LEU QD 34 no 100.0 100.0 11.948 11.948 0.000 12  1 no 0.006 0 0 
       1  31 GLU QB 46 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.001 0 0 
       1  32 PHE QB 17 no 100.0 100.0  4.722  4.723 0.000 16  1 no 0.034 0 0 
       1  33 TYR QB 73 no 100.0 100.0  4.872  4.872 0.000  4  1 no 0.013 0 0 
       1  35 PRO QD 13 no 100.0 100.0  0.493  0.493 0.000 19  0 no 0.000 0 0 
       1  35 PRO QG 48 no 100.0 100.0  4.348  4.348 0.000  8  1 no 0.012 0 0 
       1  36 TRP QB 72 no 100.0 100.0  1.206  1.206 0.000  4  1 no 0.000 0 0 
       1  37 CYS QB 24 no 100.0 100.0  2.922  2.922 0.000 14  1 no 0.013 0 0 
       1  38 GLY QA 53 no 100.0 100.0  0.422  0.422 0.000  7  0 no 0.001 0 0 
       1  39 HIS QB 87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  40 CYS QB 57 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.010 0 0 
       1  43 LEU QB 45 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  43 LEU QD 40 no 100.0  54.0  0.000  0.000 0.000 11  4 no 0.018 0 0 
       1  45 PRO QD 69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  45 PRO QG 64 no 100.0 100.0  1.018  1.018 0.000  5  0 no 0.037 0 0 
       1  46 LYS QB 76 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.008 0 0 
       1  49 GLU QB 86 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.002 0 0 
       1  50 LEU QB 29 no 100.0 100.0  1.821  1.822 0.000 13  2 no 0.042 0 0 
       1  50 LEU QD  4 no 100.0 100.0  5.090  5.090 0.000 29  4 no 0.028 0 0 
       1  51 GLY QA  7 no 100.0  99.9  4.318  4.321 0.003 24  4 no 0.064 0 0 
       1  53 LEU QB 26 no 100.0 100.0  6.384  6.387 0.003 14  2 no 0.064 0 0 
       1  53 LEU QD 38 no  80.0  99.7  3.110  3.119 0.009 11  0 no 0.135 0 0 
       1  54 TYR QB 20 no 100.0 100.0  2.834  2.835 0.000 15  2 no 0.047 0 0 
       1  56 LYS QB 44 no 100.0   0.0  0.000  0.002 0.002  8  0 no 0.078 0 0 
       1  60 LYS QB 56 no 100.0  99.9  5.234  5.242 0.008  6  0 no 0.109 0 0 
       1  60 LYS QG 52 no 100.0 100.0  3.307  3.307 0.000  7  0 no 0.031 0 0 
       1  62 ARG QG 68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  63 VAL QG  2 no 100.0 100.0  7.057  7.058 0.000 31  3 no 0.033 0 0 
       1  64 VAL QG 63 no 100.0 100.0  1.095  1.095 0.000  5  0 no 0.000 0 0 
       1  67 LYS QB 85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  69 ASP QB 42 no 100.0   0.0  0.000  0.003 0.003 10  0 no 0.093 0 0 
       1  73 ASN QB  9 no 100.0 100.0  4.271  4.271 0.000 22  5 no 0.023 0 0 
       1  73 ASN QD 11 no 100.0 100.0  2.720  2.720 0.000 20  4 no 0.022 0 0 
       1  74 ASP QB 54 no  90.0 100.0  0.592  0.592 0.000  7  1 no 0.012 0 0 
       1  75 VAL QG 36 no 100.0 100.0  4.207  4.207 0.000 12  2 no 0.000 0 0 
       1  76 PRO QB 84 no 100.0 100.0  2.786  2.786 0.000  2  0 no 0.011 0 0 
       1  76 PRO QD 83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  76 PRO QG 62 no 100.0 100.0  1.340  1.340 0.000  5  0 no 0.000 0 0 
       1  77 ASP QB 18 no 100.0 100.0  0.809  0.809 0.000 16  6 no 0.004 0 0 
       1  78 GLU QG 67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  79 ILE QG 82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.023 0 0 
       1  80 GLN QE 81 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  82 PHE QB 35 no 100.0  94.6  7.700  8.138 0.438 12  2 no 0.494 0 0 
       1  83 PRO QB 33 no 100.0  87.5  4.203  4.804 0.601 12  1 no 0.500 0 0 
       1  85 ILE QG 80 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  86 LYS QB 79 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  86 LYS QE 75 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.001 0 0 
       1  87 LEU QB 10 no 100.0 100.0  2.012  2.012 0.000 21  7 no 0.013 0 0 
       1  87 LEU QD  6 no 100.0 100.0  8.267  8.267 0.000 26  8 no 0.011 0 0 
       1  88 TYR QB 51 no 100.0 100.0  1.631  1.631 0.000  8  3 no 0.009 0 0 
       1  89 PRO QD 27 no 100.0 100.0  1.543  1.543 0.000 14  3 no 0.007 0 0 
       1  89 PRO QG 60 no 100.0 100.0  1.435  1.435 0.000  6  3 no 0.009 0 0 
       1  91 GLY QA 91 no 100.0 100.0  0.237  0.237 0.000  2  1 no 0.000 0 0 
       1  95 GLN QB 59 no 100.0 100.0  2.181  2.181 0.000  6  1 no 0.000 0 0 
       1  95 GLN QE 78 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1  95 GLN QG 65 no 100.0 100.0  2.166  2.166 0.000  5  1 no 0.009 0 0 
       1  96 PRO QD 66 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.018 0 0 
       1  97 VAL QG 15 no 100.0   0.0  0.000  0.000 0.000 18 10 no 0.031 0 0 
       1  99 TYR QB 19 no 100.0 100.0  1.967  1.967 0.000 15  1 no 0.056 0 0 
       1 101 GLY QA 71 no 100.0 100.0  0.937  0.937 0.000  4  1 no 0.009 0 0 
       1 105 VAL QG 55 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.019 0 0 
       1 106 GLU QB 77 no 100.0 100.0  0.577  0.577 0.000  3  0 no 0.000 0 0 
       1 106 GLU QG 28 no 100.0 100.0  1.215  1.215 0.000 13  0 no 0.001 0 0 
       1 108 LEU QB 39 no 100.0 100.0  3.426  3.426 0.000 11  1 no 0.015 0 0 
       1 108 LEU QD 41 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 111 PHE QB 22 no 100.0 100.0  2.730  2.730 0.001 14  0 no 0.031 0 0 
       1 114 GLU QB 61 no 100.0 100.0  2.157  2.157 0.000  5  0 no 0.000 0 0 
       1 115 ASN QB 49 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.019 0 0 
       1 115 ASN QD  8 no 100.0  99.9  0.490  0.491 0.000 24  7 no 0.040 0 0 
       1 116 GLY QA 25 no 100.0 100.0  0.122  0.122 0.000 14  2 no 0.017 0 0 
       1 117 LYS QB 21 no 100.0 100.0  1.942  1.942 0.000 15  3 no 0.006 0 0 
       1 118 TYR QB 14 no 100.0 100.0  2.675  2.675 0.000 18  2 no 0.019 0 0 
       1 119 LYS QB 58 no 100.0 100.0  1.273  1.273 0.000  6  1 no 0.012 0 0 
    stop_

save_



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