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

619103 5go0 36012 cing 4-filtered-FRED Wattos check stereo assignment distance
data_5go0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        67
    _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   0.124
    _Stereo_assign_list.Total_e_high_states  104.452
    _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  9 MET QB 38 no 100.0 100.0 0.409 0.409 0.000 4 0 no 0.015 0 0 
       1 10 LEU QB 26 no 100.0 100.0 4.053 4.053 0.001 5 0 no 0.058 0 0 
       1 11 LEU QB 25 no 100.0 100.0 2.363 2.364 0.001 5 0 no 0.032 0 0 
       1 12 LYS QB 37 no 100.0  99.9 2.099 2.102 0.002 4 0 no 0.065 0 0 
       1 14 LYS QB 24 no 100.0  99.9 2.171 2.172 0.001 5 0 no 0.042 0 0 
       1 17 SER QB 49 no 100.0 100.0 2.212 2.212 0.000 3 0 no 0.000 0 0 
       1 18 ASN QB 36 no 100.0 100.0 1.132 1.132 0.000 4 0 no 0.000 0 0 
       1 19 LYS QB 35 no 100.0 100.0 6.579 6.579 0.000 4 0 no 0.000 0 0 
       1 19 LYS QG 67 no 100.0 100.0 2.012 2.012 0.000 1 0 no 0.000 0 0 
       1 20 VAL QG 61 no 100.0 100.0 3.925 3.925 0.000 2 0 no 0.000 0 0 
       1 22 GLN QB 23 no 100.0  82.7 0.096 0.116 0.020 5 0 no 0.314 0 0 
       1 25 SER QB 60 no 100.0 100.0 0.320 0.320 0.000 2 0 no 0.000 0 0 
       1 26 LEU QB 48 no 100.0  99.9 1.199 1.200 0.001 3 0 no 0.139 0 0 
       1 29 ASP QB 15 no 100.0 100.0 2.461 2.462 0.000 6 0 no 0.034 0 0 
       1 30 ASN QB 22 no 100.0 100.0 1.436 1.436 0.000 5 0 no 0.000 0 0 
       1 32 ILE QG 66 no 100.0 100.0 0.675 0.675 0.000 1 0 no 0.000 0 0 
       1 34 GLU QB  4 no 100.0 100.0 1.785 1.785 0.000 9 0 no 0.040 0 0 
       1 34 GLU QG 65 no  85.0 100.0 0.015 0.015 0.000 1 0 no 0.001 0 0 
       1 35 LEU QB  3 no 100.0 100.0 3.837 3.838 0.000 9 0 no 0.030 0 0 
       1 35 LEU QD 59 no  30.0  98.7 0.106 0.108 0.001 2 0 no 0.078 0 0 
       1 36 LYS QB 14 no 100.0 100.0 1.382 1.382 0.000 6 0 no 0.013 0 0 
       1 36 LYS QD 58 no 100.0  99.9 0.214 0.214 0.000 2 0 no 0.021 0 0 
       1 37 GLY QA 47 no 100.0 100.0 1.175 1.175 0.000 3 0 no 0.000 0 0 
       1 38 LYS QB 34 no 100.0 100.0 0.572 0.572 0.000 4 0 no 0.000 0 0 
       1 39 LEU QB 13 no 100.0 100.0 0.271 0.271 0.000 6 0 no 0.017 0 0 
       1 40 GLU QB 57 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0 
       1 41 GLU QB 21 no 100.0 100.0 0.766 0.766 0.000 5 0 no 0.012 0 0 
       1 42 SER QB 46 no  75.0 100.0 0.795 0.795 0.000 3 0 no 0.000 0 0 
       1 43 GLU QB 12 no 100.0 100.0 2.640 2.640 0.000 6 0 no 0.013 0 0 
       1 43 GLU QG 56 no 100.0 100.0 1.136 1.136 0.000 2 0 no 0.000 0 0 
       1 46 PRO QB 33 no 100.0 100.0 1.776 1.777 0.000 4 0 no 0.061 0 0 
       1 47 GLY QA  2 no 100.0  99.8 5.178 5.186 0.008 9 0 no 0.303 0 0 
       1 48 ASN QB  6 no 100.0 100.0 1.104 1.104 0.000 7 0 no 0.000 0 0 
       1 49 MET QB 45 no  90.0 100.0 2.611 2.612 0.001 3 0 no 0.116 0 0 
       1 49 MET QG 64 no 100.0  98.0 0.325 0.331 0.007 1 0 no 0.279 0 0 
       1 51 ARG QB 63 no  80.0 100.0 0.254 0.254 0.000 1 0 no 0.003 0 0 
       1 52 LEU QB 32 no 100.0  99.9 1.147 1.148 0.001 4 0 no 0.059 0 0 
       1 54 TYR QB 44 no 100.0  99.5 0.648 0.651 0.003 3 0 no 0.199 0 0 
       1 55 GLN QB 11 no 100.0  96.6 0.789 0.817 0.027 6 0 no 0.139 0 0 
       1 56 GLY QA 10 no 100.0  45.3 0.002 0.004 0.002 6 0 no 0.060 0 0 
       1 57 LYS QB 43 no 100.0 100.0 1.145 1.145 0.000 3 0 no 0.000 0 0 
       1 57 LYS QE 62 no 100.0 100.0 2.103 2.103 0.000 1 0 no 0.000 0 0 
       1 58 GLN QB 31 no 100.0 100.0 0.733 0.733 0.000 4 0 no 0.000 0 0 
       1 59 LEU QB 42 no 100.0  99.8 0.119 0.120 0.000 3 0 no 0.026 0 0 
       1 60 GLU QB 55 no 100.0 100.0 1.205 1.205 0.000 2 0 no 0.017 0 0 
       1 61 ASP QB 54 no 100.0 100.0 0.918 0.919 0.000 2 0 no 0.028 0 0 
       1 62 GLU QB 30 no 100.0  98.2 0.166 0.169 0.003 4 0 no 0.086 0 0 
       1 63 LYS QB  9 no 100.0 100.0 0.421 0.422 0.000 6 0 no 0.046 0 0 
       1 63 LYS QG 53 no  10.0  96.9 0.006 0.006 0.000 2 0 no 0.022 0 0 
       1 64 ARG QB 20 no 100.0 100.0 2.691 2.691 0.001 5 0 no 0.043 0 0 
       1 64 ARG QD 41 no 100.0   0.0 0.000 0.000 0.000 3 0 no 0.028 0 0 
       1 64 ARG QG 19 no 100.0  99.8 2.771 2.777 0.005 5 0 no 0.091 0 0 
       1 65 LEU QB 18 no 100.0  99.9 4.938 4.942 0.003 5 0 no 0.072 0 0 
       1 66 LYS QB 17 no 100.0 100.0 1.415 1.415 0.000 5 0 no 0.000 0 0 
       1 66 LYS QG 52 no 100.0 100.0 0.133 0.133 0.000 2 0 no 0.001 0 0 
       1 67 ASP QB 16 no 100.0 100.0 4.655 4.655 0.000 5 0 no 0.000 0 0 
       1 68 TYR QB  8 no 100.0 100.0 0.975 0.975 0.000 6 0 no 0.018 0 0 
       1 70 MET QB 29 no 100.0 100.0 2.496 2.496 0.000 4 0 no 0.006 0 0 
       1 70 MET QG  1 no 100.0  99.8 4.094 4.101 0.007 9 0 no 0.119 0 0 
       1 71 SER QB 51 no 100.0  93.7 0.291 0.310 0.019 2 0 no 0.144 0 0 
       1 73 GLY QA 40 no 100.0  99.6 0.098 0.098 0.000 3 0 no 0.048 0 0 
       1 76 PHE QB 28 no 100.0 100.0 2.600 2.600 0.000 4 0 no 0.050 0 0 
       1 77 HIS QB 39 no 100.0 100.0 2.617 2.617 0.000 3 0 no 0.024 0 0 
       1 78 MET QB  7 no 100.0 100.0 1.878 1.879 0.000 6 0 no 0.023 0 0 
       1 78 MET QG  5 no 100.0  99.9 3.476 3.481 0.004 8 0 no 0.075 0 0 
       1 83 ARG QB 27 no 100.0 100.0 0.408 0.408 0.000 4 0 no 0.038 0 0 
       1 85 GLY QA 50 no 100.0 100.0 0.303 0.303 0.000 2 0 no 0.000 0 0 
    stop_

save_
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image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	619103	5go0	36012	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance