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 |
|
|
482020 |
1j5h   |
5343 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 44
_Stereo_assign_list.Total_e_low_states 0.808
_Stereo_assign_list.Total_e_high_states 0.808
_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 19 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 SER QB 43 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.440 0 0
1 27 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 40 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.123 0 0
1 38 GLY QA 39 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.137 0 0
1 42 ASP QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 44 GLY QA 38 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.328 0 0
1 45 GLN QE 1 no 100.0 0.0 0.000 0.005 0.005 20 12 no 0.176 0 0
1 46 CYS QB 18 no 100.0 0.0 0.000 0.049 0.049 4 0 no 0.306 0 0
1 49 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 36 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 56 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 57 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 60 ASP QB 34 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.157 0 0
1 64 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 16 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.259 0 0
1 69 ASN QB 5 no 0.0 0.0 0.000 0.028 0.028 6 0 no 0.318 0 0
1 70 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 76 LEU QB 31 no 100.0 0.0 0.000 0.060 0.060 2 0 no 0.447 0 0
1 79 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 15 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.369 0 0
1 84 GLY QA 29 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.399 0 0
1 85 PHE QB 14 no 100.0 0.0 0.000 0.069 0.069 4 0 no 0.411 0 0
1 86 LEU QB 2 no 97.7 0.0 0.000 0.038 0.038 8 0 no 0.475 0 0
1 88 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 27 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.145 0 0
1 95 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ASP QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0
1 97 CYS QB 12 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.333 0 0
1 102 CYS QB 4 no 100.0 0.0 0.000 0.056 0.056 8 4 no 0.306 0 0
1 103 GLN QB 21 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.176 0 0
1 104 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 GLY QA 11 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.111 0 0
1 106 LEU QB 25 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.355 0 0
1 107 SER QB 24 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
1 108 ASP QB 10 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.163 0 0
1 112 ASN QB 9 no 0.0 0.0 0.000 0.100 0.100 4 0 no 0.471 0 0
1 116 GLY QA 23 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.160 0 0
1 117 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QB 8 no 100.0 0.0 0.000 0.159 0.159 4 0 no 0.436 0 0
stop_
save_
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