NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526143 |
2lec   |
17707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lec
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.110
_Stereo_assign_list.Total_e_high_states 14.259
_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 37 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QB 6 no 10.0 100.0 0.006 0.006 0.000 22 5 no 0.000 0 0
1 54 ASN QD 2 no 100.0 94.4 0.087 0.092 0.005 30 9 no 0.760 0 1
1 55 LEU QB 22 no 45.0 100.0 0.010 0.010 0.000 10 0 no 0.000 0 0
1 57 TYR QB 25 no 100.0 100.0 0.137 0.137 0.000 5 0 no 0.000 0 0
1 61 PRO QD 20 no 100.0 100.0 0.115 0.115 0.000 11 0 no 0.005 0 0
1 61 PRO QG 19 no 100.0 100.0 0.132 0.132 0.000 11 0 no 0.000 0 0
1 64 LEU QB 1 no 100.0 100.0 0.784 0.784 0.000 33 4 no 0.000 0 0
1 64 LEU QD 3 no 90.0 100.0 0.028 0.028 0.000 28 4 no 0.000 0 0
1 68 PHE QB 9 no 100.0 100.0 0.505 0.505 0.000 18 0 no 0.000 0 0
1 69 GLU QB 21 no 100.0 100.0 0.161 0.161 0.000 10 0 no 0.000 0 0
1 70 LYS QB 17 no 100.0 100.0 0.014 0.014 0.000 12 0 no 0.000 0 0
1 71 TYR QB 12 no 100.0 100.0 0.692 0.692 0.000 16 0 no 0.000 0 0
1 74 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 PRO QD 32 no 50.0 100.0 0.133 0.133 0.000 1 0 no 0.000 0 0
1 83 ARG QB 27 no 75.0 100.0 0.880 0.880 0.000 3 0 no 0.000 0 0
1 84 TYR QB 23 no 100.0 100.0 0.282 0.282 0.000 7 0 no 0.000 0 0
1 91 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 96 PHE QB 13 no 90.0 100.0 0.112 0.112 0.000 16 1 no 0.000 0 0
1 97 HIS QB 18 no 90.0 100.0 0.001 0.001 0.000 11 0 no 0.000 0 0
1 98 ASP QB 4 no 100.0 100.0 0.777 0.777 0.000 23 1 no 0.000 0 0
1 99 LYS QB 15 no 100.0 100.0 1.269 1.269 0.000 14 0 no 0.000 0 0
1 103 GLU QG 14 no 60.0 100.0 0.041 0.041 0.000 15 0 no 0.000 0 0
1 106 MET QB 5 no 100.0 100.0 1.054 1.054 0.000 22 1 no 0.000 0 0
1 110 ASP QB 8 no 100.0 100.0 1.070 1.070 0.000 20 1 no 0.033 0 0
1 116 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 ARG QB 7 no 100.0 100.0 1.877 1.877 0.000 21 5 no 0.000 0 0
1 120 ARG QG 11 no 100.0 100.0 1.296 1.296 0.000 17 5 no 0.000 0 0
1 123 MET QG 10 no 100.0 100.0 0.031 0.031 0.000 17 0 no 0.000 0 0
1 129 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 1 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 G Q2 30 no 100.0 96.2 2.656 2.761 0.105 1 0 no 0.796 0 3
stop_
save_
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