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 |
|
|
423172 |
2f1e   |
5998 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2f1e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 22.9
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.676
_Stereo_assign_list.Total_e_high_states 83.088
_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 7 TYR QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 VAL QG 2 no 100.0 100.0 5.954 5.954 0.001 16 1 no 0.054 0 0
1 11 VAL QG 15 no 10.0 100.0 0.002 0.002 0.000 4 2 no 0.000 0 0
1 13 VAL QG 1 no 95.0 59.4 8.560 14.419 5.859 28 8 yes 1.030 1 5
1 15 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 17 PHE QE 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 12 no 5.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 29 TYR QD 33 no 90.0 100.0 1.121 1.121 0.000 1 0 no 0.000 0 0
1 31 PHE QE 32 no 100.0 100.0 1.373 1.373 0.000 1 0 no 0.000 0 0
1 33 TYR QD 16 yes 75.0 62.7 2.481 3.955 1.474 4 3 yes 2.458 5 6
1 33 TYR QE 19 yes 75.0 44.2 2.967 6.714 3.746 3 1 yes 3.895 6 14
1 39 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 VAL QG 6 no 100.0 100.0 0.010 0.010 0.000 8 0 no 0.000 0 0
1 47 LEU QD 5 no 100.0 100.0 0.103 0.103 0.000 11 1 no 0.000 0 0
1 48 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 70 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 3 no 65.0 97.1 0.200 0.206 0.006 12 0 no 0.122 0 0
1 82 PHE QD 25 yes 75.0 75.7 0.354 0.467 0.113 2 0 no 0.935 0 4
1 84 TYR QD 24 yes 90.0 87.9 2.552 2.904 0.353 2 0 yes 1.970 2 2
1 84 TYR QE 30 yes 90.0 88.6 5.401 6.096 0.695 1 0 yes 2.885 2 2
1 87 GLY QA 23 no 100.0 100.0 0.563 0.563 0.000 2 0 no 0.000 0 0
1 88 VAL QG 18 no 95.0 56.5 1.860 3.289 1.429 3 1 no 0.057 0 0
1 90 LEU QD 4 no 100.0 100.0 0.368 0.368 0.000 11 0 no 0.022 0 0
1 99 GLY QA 22 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 TYR QD 9 no 100.0 100.0 10.940 10.941 0.001 7 4 no 0.054 0 0
1 101 TYR QE 8 no 100.0 100.0 2.300 2.300 0.000 7 0 no 0.000 0 0
1 104 VAL QG 11 no 100.0 100.0 0.267 0.267 0.000 6 0 no 0.000 0 0
1 111 PHE QD 21 yes 100.0 100.0 5.109 5.109 0.000 2 0 no 0.000 0 0
1 114 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 PHE QD 13 yes 100.0 100.0 5.924 5.924 0.000 5 2 no 0.000 0 0
1 118 PHE QE 27 yes 100.0 100.0 10.701 10.701 0.000 2 1 no 0.000 0 0
1 119 VAL QG 20 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QD 10 no 100.0 100.0 0.288 0.288 0.000 6 0 no 0.000 0 0
stop_
save_
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